BaFeAs122_NM 0 B TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.00000 0.13355 0.04065 0.13355 0.00000 0.04065 0.13355 0.13355 0.00000 -3.74402 3.74402 3.74402 3.74402 -3.74402 3.74402 12.29910 12.29910 -12.29910 :E0_0001: E( 0)= -1.4830 E(BOTTOM)= -2.058 E(TOP)= -0.908 APW+lo :E0_0001: E( 0)= 0.3000 LOCAL ORBITAL :E1_0001: E( 1)= -0.2570 E(BOTTOM)= -1.114 E(TOP)= 0.600 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.186139E+00 -0.260930E+00 -0.305650E+00 -0.431103E+00 0.159703E+00 4 4 4 1 -0.225983E+00 0.327332E+00 0.241618E+00 0.358082E+00 0.993562E-01 3 3 3 2 0.483789E+00 0.214930E-01 -0.121568E+00 -0.336148E+00 0.237550E-01 2 2 2 3 0.494895E+00 0.267743E+00 -0.234481E+00 -0.450188E+00 0.154260E+00 0 0 0 4 0.760457E+00 0.965501E+00 -0.500729E-01 -0.273975E+00 0.323291E-02 0 0 0 5 0.860925E+00 0.150987E+01 -0.350333E-01 -0.247282E+00 0.127729E-02 0 0 0 6 0.942474E+00 0.207542E+01 -0.271074E-01 -0.229449E+00 0.657690E-03 0 0 0 7 0.101418E+01 0.267149E+01 -0.220240E-01 -0.215761E+00 0.384206E-03 0 0 0 8 0.107945E+01 0.329997E+01 -0.184499E-01 -0.204605E+00 0.242840E-03 0 0 0 9 0.114000E+01 0.396082E+01 -0.157929E-01 -0.195193E+00 0.162259E-03 0 0 0 10 0.119687E+01 0.465336E+01 -0.137407E-01 -0.187068E+00 0.113071E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.346880E+00 -0.595992E+00 0.706144E+00 0.281696E+00 0 5 0 1 -0.822933E-01 0.506535E+00 0.982098E+00 0.593547E-01 0 3 0 LO COEFFICIENT: l,A,B,C 0 0.97164 0.59172 0.00000 LO COEFFICIENT: l,A,B,C 0 0.69915 0.00000 0.37517 LO COEFFICIENT: l,A,B,C 1 0.95919 0.89711 0.00000 LO COEFFICIENT: l,A,B,C 1 0.56370 0.00000 -1.54795 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 36 :E1_0002: E( 1)= 0.3000 APW+lo :E1_0002: E( 1)= -3.3870 E(BOTTOM)= -3.423 E(TOP)= -3.351 LOCAL ORBITAL :E2_0002: E( 2)= 0.4225 E(BOTTOM)= 0.180 E(TOP)= 0.665 APW+lo :E0_0002: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.484001E+00 0.112999E+00 0.121868E+00 0.333259E+00 0.207307E-01 3 3 3 1 0.575522E+00 0.127109E+00 -0.896451E-01 -0.323999E+00 0.143465E-01 2 2 2 2 0.159606E+00 -0.138031E+00 -0.636936E+00 -0.546215E+00 0.845391E+00 0 0 0 3 0.753775E+00 0.777148E+00 -0.592777E-01 -0.293369E+00 0.438004E-02 0 0 0 4 0.862975E+00 0.130697E+01 -0.404353E-01 -0.264099E+00 0.162117E-02 0 0 0 5 0.951605E+00 0.187163E+01 -0.308201E-01 -0.244579E+00 0.804641E-03 0 0 0 6 0.102988E+01 0.247858E+01 -0.247354E-01 -0.229503E+00 0.456300E-03 0 0 0 7 0.110133E+01 0.312779E+01 -0.205042E-01 -0.217173E+00 0.281098E-03 0 0 0 8 0.116772E+01 0.381785E+01 -0.173914E-01 -0.206758E+00 0.183623E-03 0 0 0 9 0.123011E+01 0.454706E+01 -0.150105E-01 -0.197772E+00 0.125417E-03 0 0 0 10 0.128921E+01 0.531374E+01 -0.131359E-01 -0.189898E+00 0.887507E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.448359E-01 0.702708E-01 0.714218E-01 -0.516550E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.86809 3.44766 0.00000 LO COEFFICIENT: l,A,B,C 1 0.79273 5.08930 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07724 0.00000 0.99151 LO COEFFICIENT: l,A,B,C 2 0.97447 0.24419 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 52 :E2_0003: E( 2)= -2.0170 E(BOTTOM)= -2.076 E(TOP)= -1.958 APW+lo :E2_0003: E( 2)= 0.3000 LOCAL ORBITAL :E0_0003: E( 0)= -0.8200 E(BOTTOM)= -1.130 E(TOP)= -200.000 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.523054E+00 0.120874E+00 0.150364E+00 0.390637E+00 0.234193E-01 3 3 3 1 0.536618E+00 -0.189121E+00 -0.134704E+00 -0.367183E+00 0.184521E-01 2 2 2 2 0.708189E-01 -0.936260E-01 -0.119642E+01 -0.156118E+01 0.172617E+01 0 0 0 3 0.873392E+00 0.924200E+00 -0.608608E-01 -0.319157E+00 0.334470E-02 0 0 0 4 0.101599E+01 0.166382E+01 -0.398766E-01 -0.284297E+00 0.112478E-02 0 0 0 5 0.112725E+01 0.243979E+01 -0.299162E-01 -0.262122E+00 0.537624E-03 0 0 0 6 0.122392E+01 0.326856E+01 -0.238015E-01 -0.245339E+00 0.298544E-03 0 0 0 7 0.131137E+01 0.415195E+01 -0.196229E-01 -0.231775E+00 0.181484E-03 0 0 0 8 0.139216E+01 0.508887E+01 -0.165830E-01 -0.220410E+00 0.117484E-03 0 0 0 9 0.146779E+01 0.607751E+01 -0.142758E-01 -0.210659E+00 0.797281E-04 0 0 0 10 0.153925E+01 0.711591E+01 -0.124694E-01 -0.202149E+00 0.561524E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.330330E+00 0.543606E+00 0.980755E+00 0.298569E-01 0 3 0 2 -0.726887E+00 -0.434640E+00 0.191526E+00 0.127523E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88272 3.07061 0.00000 LO COEFFICIENT: l,A,B,C 0 1.57851 0.00000 -2.49945 LO COEFFICIENT: l,A,B,C 1 0.87949 3.50359 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99699 0.05901 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97738 0.00000 0.09522 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 66 CPTIME ATPAR = 0.2 R-MT= 2.5000000 2.3900000 2.1200000 FRACTIONAL VOLUME WITHIN MT= 0.0949071 0.0829225 0.0578744 ONE/UNIT CELL VOLUME= 0.145007365E-02 LATTICE CONSTANTS ARE: 7.48804 7.48804 24.59820 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.00400 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01290 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01290 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00402 2. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.00402 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00402 4. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.00402 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00402 6. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00402 7. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.00402 8. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.00402 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00835 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00835 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.02634 2. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.02634 3. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.02634 4. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.02634 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.02634 6. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.02634 7. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.02634 8. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.02634 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00386 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00386 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00386 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00386 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00547 2. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00547 3. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00547 4. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00547 5. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00547 6. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00547 7. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00547 8. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00547 K= 0 -1 -5 IND= 8 1. WAVE= 0 -1 -5 TAUP= 1.00000 WARPING= 0.00265 2. WAVE= -1 0 5 TAUP= 1.00000 WARPING= 0.00265 3. WAVE= 0 1 5 TAUP= 1.00000 WARPING= 0.00265 4. WAVE= 1 0 5 TAUP= 1.00000 WARPING= 0.00265 5. WAVE= 0 -1 5 TAUP= 1.00000 WARPING= 0.00265 6. WAVE= 0 1 -5 TAUP= 1.00000 WARPING= 0.00265 7. WAVE= -1 0 -5 TAUP= 1.00000 WARPING= 0.00265 8. WAVE= 1 0 -5 TAUP= 1.00000 WARPING= 0.00265 K= 0 0 -6 IND= 2 Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.6 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1362.845 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 778.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.513 Mflops TIME HAMILT (CPU) = 0.1, HNS = 1.7, HORB = 0.0, DIAG = 0.9 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 689 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3849943 -3.3849943 -3.3799917 -3.3799917 -3.3767357 -3.3756538 -2.0031820 -2.0031706 -2.0031706 -2.0031606 -2.0031606 -2.0031194 -2.0022890 -2.0022324 -2.0021621 -2.0020850 -1.4607991 -0.4017589 -0.3577407 -0.3577407 -0.3150908 -0.1766428 0.1964812 0.2980442 0.3115078 0.3115078 0.3516407 0.3780075 0.3780075 0.4540904 0.4580080 0.4968457 0.5173571 0.5173571 0.5407607 0.6199740 0.7191088 0.7257066 0.7257066 0.7897245 0.8522322 0.8795392 0.9020938 0.9596159 0.9596159 0.9784304 1.1287860 1.1331916 1.1331916 1.1676884 1.1895641 1.1952235 1.1960115 1.1960115 1.2329058 1.2329058 1.2870726 1.4078274 1.4078274 1.4771192 1.5350415 1.5642242 1.5782596 1.5904213 1.5904213 1.6492609 1.8968583 1.9006306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 793.627 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.02000 0.02000 0.00000 2 MATRIX SIZE 685 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849721 -3.3800143 -3.3799899 -3.3767321 -3.3756555 -2.0032179 -2.0031541 -2.0031487 -2.0031444 -2.0031396 -2.0030840 -2.0022715 -2.0022267 -2.0021517 -2.0020889 -1.4607609 -0.4015668 -0.3587493 -0.3579531 -0.3139035 -0.1768638 0.1971583 0.2982503 0.3107402 0.3116779 0.3519681 0.3768033 0.3781432 0.4542717 0.4579810 0.4965558 0.5157207 0.5167468 0.5420531 0.6198288 0.7188752 0.7208339 0.7264699 0.7944873 0.8527294 0.8815496 0.8999950 0.9588460 0.9643718 0.9783331 1.1200727 1.1322993 1.1426119 1.1632810 1.1897698 1.1900875 1.1941468 1.1964940 1.2345341 1.2392201 1.2881264 1.3991089 1.4079277 1.4827077 1.5377618 1.5658934 1.5778350 1.5909099 1.5979571 1.6508848 1.8887858 1.9016276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.212 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.04000 0.00000 3 MATRIX SIZE 693 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850036 -3.3849085 -3.3800807 -3.3799855 -3.3767256 -3.3756619 -2.0032693 -2.0031720 -2.0031541 -2.0031488 -2.0031488 -2.0030958 -2.0022756 -2.0022670 -2.0021590 -2.0021284 -1.4606469 -0.4009949 -0.3614765 -0.3585864 -0.3106404 -0.1775175 0.1991546 0.2988591 0.3084972 0.3121688 0.3529229 0.3732401 0.3785176 0.4547533 0.4578996 0.4956962 0.5116943 0.5149435 0.5450504 0.6193775 0.7093595 0.7180965 0.7287429 0.8053128 0.8544010 0.8874592 0.8956898 0.9565832 0.9765821 0.9782067 1.1104100 1.1302979 1.1480761 1.1541318 1.1841151 1.1872657 1.1891401 1.1977091 1.2391478 1.2500631 1.2908472 1.3796373 1.4087542 1.4922296 1.5421556 1.5735049 1.5818854 1.5919783 1.6159995 1.6542266 1.8693620 1.9046391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.718 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.06000 0.06000 0.00000 4 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850154 -3.3848015 -3.3801887 -3.3799763 -3.3767146 -3.3756718 -2.0032663 -2.0031773 -2.0031513 -2.0031511 -2.0031453 -2.0030743 -2.0022735 -2.0022447 -2.0021456 -2.0021291 -1.4604589 -0.4000536 -0.3653117 -0.3596261 -0.3059051 -0.1785770 0.2023854 0.2998814 0.3049626 0.3129994 0.3544125 0.3674719 0.3790686 0.4555070 0.4577691 0.4943374 0.5065683 0.5120645 0.5485348 0.6185814 0.6954520 0.7165985 0.7325348 0.8170640 0.8578384 0.8921424 0.8970977 0.9530012 0.9784890 0.9930544 1.1021860 1.1253162 1.1279588 1.1659846 1.1768307 1.1825842 1.1886650 1.2004802 1.2461958 1.2597493 1.2945862 1.3597530 1.4101088 1.4989272 1.5437896 1.5910118 1.5931909 1.5950463 1.6399458 1.6600207 1.8456550 1.9098707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.08000 0.00000 5 MATRIX SIZE 693 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850316 -3.3846549 -3.3803373 -3.3799639 -3.3766993 -3.3756864 -2.0032611 -2.0031949 -2.0031691 -2.0031537 -2.0031504 -2.0030745 -2.0022726 -2.0022402 -2.0021596 -2.0021359 -1.4602003 -0.3987612 -0.3697217 -0.3610522 -0.3002254 -0.1799998 0.2066907 0.3003904 0.3013262 0.3141464 0.3563264 0.3597402 0.3796962 0.4564356 0.4575694 0.4924896 0.5010674 0.5082690 0.5518333 0.6173765 0.6811745 0.7142096 0.7378146 0.8262449 0.8638082 0.8908920 0.9101484 0.9483488 0.9798176 1.0112901 1.0952826 1.1005425 1.1253481 1.1618409 1.1770016 1.1825930 1.1885450 1.2046735 1.2550506 1.2674627 1.2981589 1.3420084 1.4118335 1.5016357 1.5417357 1.5990115 1.6110544 1.6169291 1.6663172 1.6680970 1.8213128 1.9165224 1.9737083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.10000 0.00000 6 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850515 -3.3844681 -3.3805248 -3.3799480 -3.3766803 -3.3757037 -2.0032407 -2.0031980 -2.0031935 -2.0031559 -2.0031485 -2.0030705 -2.0022886 -2.0022757 -2.0021710 -2.0021287 -1.4598752 -0.3971429 -0.3743488 -0.3628353 -0.2939534 -0.1817288 0.2118208 0.2951016 0.3032150 0.3156280 0.3503567 0.3585692 0.3802581 0.4572735 0.4574075 0.4902145 0.4955621 0.5037288 0.5546926 0.6156948 0.6674978 0.7108869 0.7445824 0.8314143 0.8719760 0.8923091 0.9260735 0.9431009 0.9828095 1.0268981 1.0799109 1.0900406 1.1222319 1.1450206 1.1836112 1.1866200 1.1892292 1.2113137 1.2653197 1.2734996 1.2996162 1.3300210 1.4141444 1.5012763 1.5369946 1.6044095 1.6343643 1.6485167 1.6790575 1.6922366 1.7983183 1.9140169 1.9521466 1.9828776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.12000 0.00000 7 MATRIX SIZE 687 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850758 -3.3842476 -3.3807469 -3.3799283 -3.3766566 -3.3757241 -2.0032178 -2.0032024 -2.0031570 -2.0031532 -2.0031447 -2.0030429 -2.0022942 -2.0022885 -2.0021673 -2.0021321 -1.4594891 -0.3952313 -0.3789670 -0.3649407 -0.2873141 -0.1836943 0.2173888 0.2895254 0.3055379 0.3174211 0.3396694 0.3610821 0.3806227 0.4567744 0.4582437 0.4875862 0.4902631 0.4986396 0.5570330 0.6134601 0.6549834 0.7067362 0.7527767 0.8332132 0.8805215 0.8958042 0.9352571 0.9467404 0.9873134 1.0260445 1.0784851 1.0865022 1.1154317 1.1314735 1.1851319 1.1907842 1.1934349 1.2206881 1.2767112 1.2778373 1.2971176 1.3248642 1.4158708 1.4987606 1.5294242 1.6110463 1.6618919 1.6835727 1.6926846 1.7151733 1.7781526 1.8852843 1.9610455 1.9615733 1.9843386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.14000 0.14000 0.00000 8 MATRIX SIZE 691 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851040 -3.3839980 -3.3810025 -3.3799069 -3.3766308 -3.3757480 -2.0032178 -2.0032137 -2.0031938 -2.0031548 -2.0031458 -2.0030598 -2.0023284 -2.0022952 -2.0021710 -2.0021314 -1.4590484 -0.3930659 -0.3834295 -0.3673277 -0.2804607 -0.1858212 0.2227806 0.2842956 0.3083120 0.3195092 0.3280242 0.3638194 0.3806225 0.4559030 0.4587325 0.4846688 0.4853802 0.4931339 0.5588608 0.6106083 0.6440304 0.7019515 0.7623571 0.8326526 0.8880506 0.8997371 0.9293606 0.9673155 0.9912680 1.0100208 1.0846317 1.0968329 1.1026234 1.1278668 1.1869134 1.1922238 1.1980782 1.2320590 1.2804285 1.2883536 1.2914873 1.3249595 1.4170349 1.4945637 1.5186793 1.6188515 1.6931357 1.7075149 1.7194914 1.7339135 1.7630287 1.8498399 1.9410139 1.9582007 1.9815785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.16000 0.00000 9 MATRIX SIZE 687 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851343 -3.3837183 -3.3812860 -3.3798830 -3.3766031 -3.3757741 -2.0032479 -2.0032129 -2.0031968 -2.0031459 -2.0031405 -2.0030563 -2.0023255 -2.0022675 -2.0021728 -2.0021182 -1.4585605 -0.3906930 -0.3876358 -0.3699506 -0.2735099 -0.1880242 0.2270342 0.2803889 0.3115613 0.3157522 0.3218878 0.3667361 0.3801311 0.4544375 0.4586338 0.4811728 0.4815605 0.4873468 0.5602532 0.6070969 0.6349493 0.6967183 0.7732679 0.8303433 0.8944134 0.9010095 0.9226896 0.9899663 0.9904212 0.9960555 1.0847273 1.0945488 1.1210768 1.1290238 1.1889820 1.1945412 1.2020665 1.2444635 1.2828805 1.2848952 1.3006201 1.3272805 1.4176417 1.4888850 1.5045103 1.6283418 1.7253065 1.7261120 1.7393374 1.7478405 1.7696785 1.8160590 1.9225351 1.9338293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.18000 0.00000 10 MATRIX SIZE 687 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851688 -3.3834161 -3.3815938 -3.3798570 -3.3765708 -3.3758028 -2.0032605 -2.0032067 -2.0031996 -2.0031520 -2.0031294 -2.0030562 -2.0023292 -2.0022889 -2.0021403 -2.0021119 -1.4580332 -0.3915158 -0.3881641 -0.3727621 -0.2665629 -0.1902188 0.2289195 0.2790307 0.3031459 0.3152684 0.3245263 0.3697740 0.3790615 0.4521172 0.4577410 0.4779073 0.4783535 0.4814018 0.5612428 0.6029033 0.6279262 0.6910571 0.7854379 0.8266868 0.8960300 0.9001246 0.9159191 0.9796447 0.9915689 1.0150515 1.0867175 1.0974287 1.1322690 1.1472188 1.1912715 1.1972445 1.2053614 1.2575324 1.2788609 1.2853522 1.3131208 1.3300404 1.4169434 1.4817507 1.4872502 1.6393151 1.7345369 1.7451629 1.7507479 1.7549460 1.7969293 1.8053483 1.9067918 1.9119158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.20000 0.00000 11 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852044 -3.3830958 -3.3819201 -3.3798296 -3.3765378 -3.3758328 -2.0032721 -2.0032093 -2.0032011 -2.0031519 -2.0031202 -2.0030502 -2.0023069 -2.0022976 -2.0021362 -2.0021095 -1.4574753 -0.3950188 -0.3855359 -0.3757122 -0.2597162 -0.1923205 0.2277035 0.2809617 0.2904562 0.3194371 0.3273964 0.3728867 0.3773591 0.4488226 0.4558772 0.4751444 0.4753711 0.4756979 0.5619267 0.5980318 0.6230161 0.6847858 0.7987927 0.8220705 0.8848934 0.9057060 0.9092376 0.9623486 0.9975171 1.0407250 1.0903934 1.1083440 1.1386392 1.1737413 1.1941782 1.2004721 1.2082864 1.2706652 1.2732807 1.2874446 1.3259483 1.3331000 1.4146311 1.4672882 1.4730475 1.6514484 1.7304953 1.7308852 1.7660929 1.7671601 1.8189422 1.8402948 1.8946175 1.8960681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.22000 0.00000 12 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852414 -3.3827623 -3.3822607 -3.3798002 -3.3765030 -3.3758639 -2.0032834 -2.0031967 -2.0031928 -2.0031500 -2.0030970 -2.0030368 -2.0023052 -2.0023023 -2.0021359 -2.0021063 -1.4568958 -0.3981105 -0.3828681 -0.3787502 -0.2530665 -0.1942505 0.2239181 0.2778984 0.2856416 0.3240508 0.3304626 0.3750339 0.3760075 0.4446723 0.4530245 0.4693265 0.4720356 0.4744686 0.5623587 0.5925138 0.6200224 0.6774896 0.8132497 0.8169139 0.8715123 0.9027544 0.9113037 0.9425352 1.0106656 1.0669929 1.0956978 1.1205872 1.1499997 1.1936725 1.2037765 1.2044185 1.2107868 1.2681394 1.2840919 1.2900511 1.3360619 1.3393333 1.4102543 1.4455833 1.4626008 1.6647221 1.7016020 1.7296705 1.7722503 1.7912841 1.8512969 1.8567123 1.8867041 1.9060584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.886 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.24000 0.00000 13 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852815 -3.3826111 -3.3824202 -3.3797723 -3.3764683 -3.3758969 -2.0033052 -2.0032519 -2.0032051 -2.0031673 -2.0030944 -2.0030321 -2.0023120 -2.0023054 -2.0021323 -2.0021047 -1.4563040 -0.4007704 -0.3818261 -0.3802218 -0.2467137 -0.1959392 0.2187467 0.2656495 0.2918768 0.3290666 0.3336748 0.3721637 0.3790604 0.4399492 0.4492861 0.4633240 0.4691077 0.4739537 0.5625818 0.5864000 0.6184884 0.6686085 0.8116788 0.8287322 0.8594658 0.8965231 0.9143123 0.9258889 1.0279106 1.0928144 1.1023950 1.1296425 1.1671244 1.1974056 1.2081265 1.2132654 1.2270748 1.2636631 1.2941763 1.2976989 1.3386174 1.3523442 1.4035868 1.4232848 1.4502132 1.6731056 1.6789137 1.7312955 1.7765957 1.8156264 1.8383486 1.8837954 1.8970638 1.9407280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.00000 14 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853200 -3.3829634 -3.3820756 -3.3797428 -3.3764329 -3.3759286 -2.0033078 -2.0032570 -2.0031798 -2.0031670 -2.0030767 -2.0030251 -2.0023173 -2.0022897 -2.0021255 -2.0020993 -1.4557094 -0.4029903 -0.3848902 -0.3776553 -0.2407558 -0.1973294 0.2132000 0.2538643 0.2986611 0.3343805 0.3369952 0.3689362 0.3819609 0.4349090 0.4448954 0.4574429 0.4664946 0.4739349 0.5626686 0.5797658 0.6177195 0.6576672 0.8069019 0.8451532 0.8508542 0.8906577 0.9014078 0.9274804 1.0474316 1.1103220 1.1180306 1.1367489 1.1866589 1.2002202 1.2132733 1.2147455 1.2464191 1.2607851 1.3033295 1.3117536 1.3419012 1.3671349 1.3945242 1.4020963 1.4357943 1.6471724 1.6939875 1.7357273 1.7799666 1.8221048 1.8422330 1.8851916 1.9372699 1.9782429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.28000 0.00000 15 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853581 -3.3833147 -3.3817351 -3.3797139 -3.3763980 -3.3759607 -2.0033337 -2.0032639 -2.0031919 -2.0031674 -2.0030689 -2.0030295 -2.0023320 -2.0022991 -2.0021272 -2.0020996 -1.4551213 -0.4047756 -0.3878957 -0.3752235 -0.2352880 -0.1983812 0.2079431 0.2426654 0.3053075 0.3397068 0.3403426 0.3657429 0.3846075 0.4297786 0.4401374 0.4517472 0.4642702 0.4742248 0.5626377 0.5726748 0.6168523 0.6444573 0.8031408 0.8466246 0.8624205 0.8851700 0.8863272 0.9345899 1.0677767 1.1190504 1.1413095 1.1430563 1.2026155 1.2031285 1.2152597 1.2194058 1.2550889 1.2614650 1.3198957 1.3260711 1.3456781 1.3831721 1.3833982 1.3843024 1.4194324 1.6244549 1.7098213 1.7417110 1.7827148 1.8058785 1.8690332 1.8900630 1.9736203 1.9826007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.169 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.30000 0.00000 16 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853950 -3.3836567 -3.3814027 -3.3796854 -3.3763637 -3.3759920 -2.0033405 -2.0032664 -2.0031898 -2.0031661 -2.0030175 -2.0029930 -2.0023280 -2.0022995 -2.0021138 -2.0020728 -1.4545491 -0.4061420 -0.3907969 -0.3729728 -0.2303943 -0.1990742 0.2034092 0.2321580 0.3113590 0.3436600 0.3441826 0.3635878 0.3869160 0.4247294 0.4353186 0.4463235 0.4625481 0.4747061 0.5625273 0.5652287 0.6150618 0.6291835 0.8008609 0.8469365 0.8743651 0.8800996 0.8805035 0.9425940 1.0879453 1.1285189 1.1492077 1.1616471 1.2046528 1.2117312 1.2159257 1.2271601 1.2537973 1.2686373 1.3400782 1.3406357 1.3505445 1.3716781 1.3745680 1.4011546 1.4017899 1.6052400 1.7267698 1.7479515 1.7851352 1.7915942 1.8949229 1.8964277 1.9578194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.00000 17 MATRIX SIZE 678 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854307 -3.3839840 -3.3810839 -3.3796574 -3.3763307 -3.3760221 -2.0033427 -2.0032752 -2.0031891 -2.0031620 -2.0029931 -2.0029699 -2.0023320 -2.0023018 -2.0021091 -2.0020662 -1.4540015 -0.4071196 -0.3935525 -0.3709395 -0.2261398 -0.1994113 0.1998755 0.2224299 0.3164938 0.3458308 0.3468756 0.3645783 0.3888074 0.4198789 0.4306973 0.4412513 0.4614299 0.4752957 0.5575197 0.5623634 0.6117959 0.6123325 0.8001306 0.8514347 0.8664910 0.8754667 0.8992619 0.9510207 1.1065904 1.1380602 1.1551818 1.1780616 1.2060217 1.2118324 1.2150842 1.2368520 1.2456640 1.2801401 1.3455487 1.3522488 1.3559111 1.3681055 1.3842315 1.3852615 1.4214812 1.5893248 1.7446492 1.7505748 1.7825187 1.7872321 1.8953301 1.9175757 1.9323599 1.9790269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.34000 0.34000 0.00000 18 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854652 -3.3842957 -3.3807840 -3.3796318 -3.3763002 -3.3760521 -2.0033731 -2.0033163 -2.0031927 -2.0031866 -2.0029853 -2.0029680 -2.0023412 -2.0023049 -2.0021358 -2.0020889 -1.4534870 -0.4077484 -0.3961241 -0.3691482 -0.2225646 -0.1994185 0.1974984 0.2135546 0.3204796 0.3439719 0.3499066 0.3695465 0.3902413 0.4153153 0.4264392 0.4365990 0.4609748 0.4759306 0.5496333 0.5621674 0.5944936 0.6069367 0.8003681 0.8595501 0.8635015 0.8712892 0.9186149 0.9596025 1.1215723 1.1473031 1.1609741 1.1900332 1.2057341 1.2069417 1.2122087 1.2344701 1.2481012 1.2893357 1.3342019 1.3541512 1.3568607 1.3804781 1.3817565 1.4092725 1.4443725 1.5764168 1.7436455 1.7634649 1.7835172 1.7889913 1.8772141 1.9061897 1.9328060 1.9751378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.00000 19 MATRIX SIZE 678 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3845812 -3.3805066 -3.3796079 -3.3762708 -3.3760781 -2.0033778 -2.0033224 -2.0031858 -2.0031780 -2.0029734 -2.0029317 -2.0023416 -2.0022983 -2.0021248 -2.0020812 -1.4530134 -0.4080783 -0.3984762 -0.3676099 -0.2196724 -0.1991423 0.1963343 0.2055942 0.3231901 0.3404475 0.3526861 0.3768047 0.3912774 0.4111402 0.4226403 0.4324945 0.4612678 0.4765712 0.5416678 0.5619718 0.5762108 0.6008841 0.8005579 0.8660445 0.8675809 0.8707365 0.9385230 0.9680525 1.1299828 1.1560701 1.1666745 1.1986163 1.2002274 1.2033397 1.2082618 1.2263714 1.2598346 1.2904621 1.3196574 1.3439235 1.3654855 1.3924543 1.4005960 1.4372670 1.4700463 1.5661818 1.7306398 1.7835814 1.7903717 1.7903995 1.8470345 1.8810955 1.9352121 1.9784551 1.9831231 1.9974225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.00000 20 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855232 -3.3848396 -3.3802586 -3.3795865 -3.3762451 -3.3761016 -2.0033833 -2.0033304 -2.0031849 -2.0031762 -2.0029690 -2.0029319 -2.0023750 -2.0023438 -2.0021338 -2.0021055 -1.4525878 -0.4081695 -0.4005784 -0.3663253 -0.2174353 -0.1986526 0.1963226 0.1985988 0.3245938 0.3365006 0.3551518 0.3851801 0.3920032 0.4073929 0.4192764 0.4290273 0.4623535 0.4771833 0.5337184 0.5579069 0.5617618 0.5942700 0.8000166 0.8643494 0.8740157 0.8844720 0.9588346 0.9758785 1.1276857 1.1638168 1.1710973 1.1920381 1.2009790 1.2018769 1.2046069 1.2233870 1.2708216 1.2810146 1.3056966 1.3377456 1.3791123 1.4095498 1.4217108 1.4651097 1.4982313 1.5579963 1.7154959 1.7906728 1.7966941 1.7989130 1.8186152 1.8581050 1.9229442 1.9555877 1.9910084 1.9929798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.00000 21 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855477 -3.3850659 -3.3800409 -3.3795698 -3.3762228 -3.3761221 -2.0033869 -2.0033683 -2.0031847 -2.0031739 -2.0029621 -2.0029297 -2.0023946 -2.0023845 -2.0021441 -2.0021069 -1.4522165 -0.4080863 -0.4024038 -0.3652845 -0.2157892 -0.1980278 0.1926131 0.1972953 0.3247939 0.3326674 0.3572580 0.3925444 0.3941345 0.4041491 0.4162830 0.4264386 0.4642429 0.4777345 0.5258866 0.5399118 0.5615630 0.5877843 0.7988108 0.8616043 0.8864042 0.9003554 0.9794251 0.9824933 1.1145479 1.1695177 1.1746870 1.1843253 1.1932494 1.2024722 1.2088609 1.2225739 1.2650649 1.2803293 1.2937393 1.3361985 1.3973048 1.4279809 1.4444465 1.4914019 1.5284554 1.5516269 1.6997262 1.7720662 1.7890904 1.7982635 1.8328056 1.8391387 1.9005448 1.9391029 1.9926575 1.9943638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.768 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.00000 22 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855682 -3.3852561 -3.3798578 -3.3795541 -3.3762039 -3.3761393 -2.0033880 -2.0033740 -2.0031827 -2.0031703 -2.0029529 -2.0029253 -2.0023965 -2.0023866 -2.0021438 -2.0021024 -1.4519051 -0.4078966 -0.4039283 -0.3644712 -0.2146461 -0.1973561 0.1876708 0.1989775 0.3240356 0.3292301 0.3589788 0.3930178 0.4014402 0.4029480 0.4136375 0.4253495 0.4669052 0.4782174 0.5182955 0.5224556 0.5613902 0.5819930 0.7973376 0.8593517 0.9018162 0.9180611 0.9870673 1.0000753 1.0950120 1.1711933 1.1725165 1.1824732 1.1850502 1.2061015 1.2121201 1.2230588 1.2473687 1.2844915 1.2880686 1.3364094 1.4191325 1.4454757 1.4692607 1.5145864 1.5466663 1.5600270 1.6843302 1.7365015 1.7843153 1.7921411 1.8261021 1.8574034 1.8731672 1.9328249 1.9941864 1.9973707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.00000 23 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855849 -3.3854068 -3.3797154 -3.3795410 -3.3761897 -3.3761541 -2.0034510 -2.0033770 -2.0031977 -2.0031962 -2.0029196 -2.0029010 -2.0024345 -2.0024097 -2.0021535 -2.0021061 -1.4516581 -0.4076663 -0.4051335 -0.3638664 -0.2139038 -0.1967244 0.1837966 0.2009935 0.3226953 0.3263757 0.3603096 0.3934547 0.3992826 0.4097368 0.4113680 0.4275854 0.4702148 0.4786075 0.5057099 0.5110984 0.5612403 0.5772764 0.7959422 0.8575936 0.9188905 0.9373096 0.9886017 1.0204372 1.0726248 1.1614203 1.1661397 1.1843780 1.1845724 1.2090553 1.2144213 1.2234879 1.2304329 1.2780582 1.2939920 1.3369012 1.4433681 1.4604920 1.4954697 1.5319856 1.5427102 1.5917947 1.6711496 1.7012413 1.7756969 1.7787495 1.8191808 1.8438807 1.8839305 1.9361854 1.9921010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.00000 24 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855956 -3.3855165 -3.3796067 -3.3795319 -3.3761787 -3.3761633 -2.0034119 -2.0033803 -2.0031934 -2.0031923 -2.0029034 -2.0028738 -2.0024289 -2.0023628 -2.0021461 -2.0020940 -1.4514790 -0.4074537 -0.4060046 -0.3634505 -0.2134618 -0.1962099 0.1810183 0.2029047 0.3212340 0.3242433 0.3612455 0.3938444 0.3977464 0.4095801 0.4125226 0.4351039 0.4739566 0.4788962 0.4898448 0.5046011 0.5611453 0.5738383 0.7948417 0.8563390 0.9363777 0.9578751 0.9861637 1.0395950 1.0492209 1.1466533 1.1618187 1.1869747 1.1878148 1.2123706 1.2162254 1.2162375 1.2241112 1.2740245 1.2981557 1.3374748 1.4686012 1.4725904 1.5225763 1.5398389 1.5399717 1.6218932 1.6632239 1.6676227 1.7626019 1.7676505 1.8153738 1.8163099 1.9112490 1.9453336 1.9881612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 927.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.48000 0.00000 25 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856033 -3.3855816 -3.3795441 -3.3795262 -3.3761713 -3.3761704 -2.0034587 -2.0033829 -2.0031918 -2.0031766 -2.0028817 -2.0028796 -2.0024178 -2.0023738 -2.0021377 -2.0020929 -1.4513706 -0.4073061 -0.4065316 -0.3632080 -0.2132347 -0.1958745 0.1793442 0.2042765 0.3201165 0.3229228 0.3618014 0.3941211 0.3968104 0.4084201 0.4130825 0.4458464 0.4751788 0.4774383 0.4790755 0.4994407 0.5610770 0.5717656 0.7941440 0.8555812 0.9529748 0.9792658 0.9795013 1.0257057 1.0554041 1.1329506 1.1592404 1.1887150 1.1904238 1.2058540 1.2137218 1.2170710 1.2244557 1.2719236 1.3006202 1.3378491 1.4801712 1.4924840 1.5360936 1.5379423 1.5481804 1.6380483 1.6462199 1.6617882 1.7487097 1.7618766 1.7919103 1.8151893 1.9381546 1.9548069 1.9802269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.00000 26 MATRIX SIZE 684 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3856058 -3.3856039 -3.3795243 -3.3795227 -3.3761724 -3.3761691 -2.0034602 -2.0033837 -2.0031920 -2.0031769 -2.0028817 -2.0028790 -2.0024185 -2.0023747 -2.0021378 -2.0020928 -1.4513343 -0.4072535 -0.4067080 -0.3631284 -0.2131656 -0.1957583 0.1787853 0.2047752 0.3196994 0.3224769 0.3619849 0.3942235 0.3964972 0.4080154 0.4131313 0.4544477 0.4654005 0.4790853 0.4791349 0.4972365 0.5610547 0.5710725 0.7939066 0.8553294 0.9654334 0.9701455 0.9994732 1.0050779 1.0622906 1.1266734 1.1585148 1.1892947 1.1920534 1.2014318 1.2142537 1.2173735 1.2245799 1.2712082 1.3014369 1.3379784 1.4828037 1.5068124 1.5281481 1.5372553 1.5619317 1.6229584 1.6565049 1.6625616 1.7430506 1.7598555 1.7819266 1.8148969 1.9574047 1.9589737 1.9684566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.347 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.02000 0.00000 0.02000 27 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849893 -3.3849889 -3.3799980 -3.3799965 -3.3767336 -3.3756545 -2.0032303 -2.0031634 -2.0031533 -2.0031430 -2.0031244 -2.0031161 -2.0022899 -2.0022006 -2.0021926 -2.0020968 -1.4607800 -0.4016876 -0.3583851 -0.3577129 -0.3144420 -0.1767844 0.1968553 0.2981285 0.3112121 0.3114879 0.3518049 0.3775812 0.3779196 0.4541989 0.4579836 0.4966830 0.5167560 0.5168260 0.5414438 0.6199211 0.7185979 0.7240381 0.7252530 0.7923583 0.8525191 0.8805368 0.9011960 0.9598149 0.9615037 0.9783789 1.1225627 1.1332319 1.1386711 1.1657639 1.1892494 1.1926131 1.1953076 1.1955500 1.2342701 1.2361659 1.2876899 1.4045390 1.4060637 1.4798732 1.5369367 1.5648987 1.5775968 1.5917311 1.5934596 1.6503820 1.8896337 1.9040999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.02000 0.02000 28 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3849465 -3.3800417 -3.3799935 -3.3767286 -3.3756587 -2.0032461 -2.0031648 -2.0031512 -2.0031480 -2.0031369 -2.0030817 -2.0022549 -2.0022479 -2.0021404 -2.0021080 -1.4607038 -0.4013050 -0.3604331 -0.3579889 -0.3121829 -0.1772242 0.1981976 0.2985286 0.3097433 0.3117643 0.3524602 0.3752635 0.3781028 0.4545368 0.4579248 0.4961239 0.5137884 0.5155967 0.5437578 0.6195744 0.7152096 0.7186902 0.7264726 0.8006520 0.8535301 0.8841892 0.8980160 0.9585801 0.9699500 0.9782764 1.1133380 1.1328245 1.1484650 1.1568227 1.1825000 1.1913730 1.1917357 1.1966803 1.2375231 1.2453567 1.2896519 1.3900646 1.4062655 1.4888070 1.5414036 1.5687003 1.5787644 1.5930673 1.6068031 1.6526554 1.8770919 1.9041821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.06000 0.04000 0.02000 29 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850034 -3.3848608 -3.3801288 -3.3799862 -3.3767198 -3.3756668 -2.0032458 -2.0031740 -2.0031515 -2.0031480 -2.0031389 -2.0030835 -2.0022577 -2.0022552 -2.0021440 -2.0021087 -1.4605528 -0.4005468 -0.3637855 -0.3587837 -0.3081538 -0.1780856 0.2008229 0.2993280 0.3068443 0.3124228 0.3537010 0.3705825 0.3785714 0.4551638 0.4578126 0.4950197 0.5090996 0.5132702 0.5471240 0.6188559 0.7027090 0.7172704 0.7295517 0.8122742 0.8559347 0.8895213 0.8964290 0.9556408 0.9780185 0.9847353 1.1044355 1.1304068 1.1376921 1.1599469 1.1788512 1.1831227 1.1915202 1.1988153 1.2432067 1.2556520 1.2929889 1.3698777 1.4073421 1.4975028 1.5450439 1.5805938 1.5861025 1.5958745 1.6280358 1.6572837 1.8559337 1.9075558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.636 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.06000 0.02000 30 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850175 -3.3847338 -3.3802573 -3.3799756 -3.3767066 -3.3756791 -2.0032564 -2.0031870 -2.0031517 -2.0031497 -2.0031428 -2.0030845 -2.0022617 -2.0022518 -2.0021485 -2.0021242 -1.4603294 -0.3994277 -0.3679373 -0.3600000 -0.3029339 -0.1793339 0.2046099 0.3004659 0.3028489 0.3134102 0.3554204 0.3638056 0.3791771 0.4560162 0.4576417 0.4934030 0.5037315 0.5099560 0.5505770 0.6177201 0.6887083 0.7152919 0.7341675 0.8229075 0.8605098 0.8898107 0.9051661 0.9514622 0.9787894 1.0022190 1.0966926 1.1127089 1.1286634 1.1684712 1.1729540 1.1779052 1.1918333 1.2022669 1.2509505 1.2643164 1.2967547 1.3505223 1.4088895 1.5022616 1.5446623 1.5954330 1.6017052 1.6053100 1.6535092 1.6642092 1.8320853 1.9134182 1.9891100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.08000 0.02000 31 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850358 -3.3845666 -3.3804259 -3.3799618 -3.3766895 -3.3756952 -2.0032498 -2.0031955 -2.0031688 -2.0031519 -2.0031508 -2.0030747 -2.0022746 -2.0022421 -2.0021528 -2.0021286 -1.4600375 -0.3979696 -0.3724665 -0.3615950 -0.2969563 -0.1809188 0.2093585 0.2976790 0.3023214 0.3147237 0.3552159 0.3575120 0.3797897 0.4569811 0.4573940 0.4913258 0.4981982 0.5058159 0.5536816 0.6161085 0.6748541 0.7124078 0.7402836 0.8299828 0.8676672 0.8904409 0.9193839 0.9463589 0.9808647 1.0200194 1.0888539 1.0906851 1.1257618 1.1536395 1.1779948 1.1819379 1.1927264 1.2077529 1.2603223 1.2710122 1.2994259 1.3353870 1.4109122 1.5033580 1.5410877 1.6017673 1.6220204 1.6327889 1.6737572 1.6799084 1.8085192 1.9181253 1.9588137 1.9922479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.10000 0.02000 32 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850580 -3.3843626 -3.3806313 -3.3799441 -3.3766682 -3.3757142 -2.0032357 -2.0031998 -2.0031857 -2.0031540 -2.0031494 -2.0030623 -2.0022930 -2.0022863 -2.0021616 -2.0021302 -1.4596818 -0.3962015 -0.3770924 -0.3635321 -0.2905028 -0.1827767 0.2147586 0.2922266 0.3043795 0.3163597 0.3451497 0.3598989 0.3802729 0.4569926 0.4579139 0.4888583 0.4927685 0.5010340 0.5562899 0.6139603 0.6618927 0.7086375 0.7478510 0.8332737 0.8761442 0.8933231 0.9354616 0.9418140 0.9846684 1.0296329 1.0755193 1.0860778 1.1210082 1.1378772 1.1790036 1.1899055 1.1942782 1.2158581 1.2708381 1.2760536 1.2989343 1.3268263 1.4128926 1.5018279 1.5349067 1.6079388 1.6473391 1.6659831 1.6859601 1.7044399 1.7870418 1.9015068 1.9523331 1.9723768 1.9975142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.12000 0.02000 33 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850843 -3.3841263 -3.3808704 -3.3799234 -3.3766433 -3.3757363 -2.0032158 -2.0032069 -2.0031699 -2.0031567 -2.0031476 -2.0030489 -2.0023036 -2.0022933 -2.0021613 -2.0021280 -1.4592684 -0.3941603 -0.3816329 -0.3657721 -0.2837587 -0.1848345 0.2203237 0.2867410 0.3069122 0.3182987 0.3339598 0.3625365 0.3804804 0.4563219 0.4586023 0.4860768 0.4876441 0.4957882 0.5583695 0.6112280 0.6502850 0.7041408 0.7568049 0.8338236 0.8841194 0.8975637 0.9332326 0.9576003 0.9892679 1.0189705 1.0832386 1.0861509 1.1093816 1.1306422 1.1806020 1.1952410 1.1966083 1.2264445 1.2790753 1.2829929 1.2945599 1.3247753 1.4145843 1.4983359 1.5257473 1.6153368 1.6768052 1.6989337 1.7035141 1.7251354 1.7693191 1.8677229 1.9481961 1.9680787 1.9756883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.14000 0.02000 34 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851139 -3.3838619 -3.3811410 -3.3799007 -3.3766165 -3.3757615 -2.0032311 -2.0032154 -2.0031952 -2.0031560 -2.0031484 -2.0030611 -2.0023305 -2.0022998 -2.0021644 -2.0021273 -1.4588040 -0.3918923 -0.3859628 -0.3682718 -0.2768577 -0.1870123 0.2252764 0.2820420 0.3098994 0.3204376 0.3220792 0.3653697 0.3802575 0.4551714 0.4588225 0.4830408 0.4830508 0.4902069 0.5599589 0.6078944 0.6403538 0.6991164 0.7670658 0.8324355 0.8908715 0.9009029 0.9265842 0.9793184 0.9910600 1.0032049 1.0822997 1.0971069 1.1082844 1.1301500 1.1825179 1.1979148 1.2000564 1.2384107 1.2816855 1.2881674 1.2944495 1.3261203 1.4155981 1.4931824 1.5132652 1.6239009 1.7090599 1.7159085 1.7351308 1.7412014 1.7609412 1.8326560 1.9297937 1.9452857 1.9945909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.16000 0.02000 35 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851458 -3.3835704 -3.3814367 -3.3798757 -3.3765867 -3.3757887 -2.0032542 -2.0032120 -2.0031963 -2.0031507 -2.0031336 -2.0030567 -2.0023271 -2.0022782 -2.0021581 -2.0021136 -1.4582963 -0.3901207 -0.3893226 -0.3709840 -0.2699080 -0.1892236 0.2284746 0.2792837 0.3094413 0.3134306 0.3230657 0.3683604 0.3794992 0.4532946 0.4583449 0.4792066 0.4798786 0.4844524 0.5611308 0.6039843 0.6323099 0.6936845 0.7785262 0.8295967 0.8960916 0.9002882 0.9197243 0.9852421 0.9922474 1.0045839 1.0827283 1.0949602 1.1315763 1.1340992 1.1853014 1.2004051 1.2037162 1.2511108 1.2817383 1.2841199 1.3067047 1.3289609 1.4158385 1.4863928 1.4976391 1.6340343 1.7312198 1.7397474 1.7412555 1.7538989 1.7863607 1.8030581 1.9130644 1.9221806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 978.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.18000 0.02000 36 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851804 -3.3832584 -3.3817541 -3.3798490 -3.3765547 -3.3758179 -2.0032661 -2.0032144 -2.0031981 -2.0031484 -2.0031271 -2.0030514 -2.0023030 -2.0022871 -2.0021554 -2.0021115 -1.4577536 -0.3937228 -0.3868293 -0.3738602 -0.2630087 -0.1913843 0.2287987 0.2795834 0.2968251 0.3173193 0.3258177 0.3714456 0.3781323 0.4504810 0.4569667 0.4761453 0.4766571 0.4788210 0.5619401 0.5995271 0.6262416 0.6877672 0.7909805 0.8257963 0.8906694 0.9030164 0.9130325 0.9716134 0.9930795 1.0290693 1.0850560 1.1032725 1.1366891 1.1590509 1.1887925 1.2033221 1.2069199 1.2639561 1.2760362 1.2861578 1.3192342 1.3320587 1.4146869 1.4763099 1.4807658 1.6454077 1.7295294 1.7453011 1.7574002 1.7618159 1.8036783 1.8235117 1.8994454 1.9024290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.20000 0.02000 37 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852170 -3.3829309 -3.3820884 -3.3798205 -3.3765203 -3.3758491 -2.0032780 -2.0032144 -2.0031980 -2.0031487 -2.0031143 -2.0030426 -2.0023044 -2.0022935 -2.0021483 -2.0021157 -1.4571848 -0.3970168 -0.3841804 -0.3768500 -0.2562565 -0.1934121 0.2261405 0.2830385 0.2842085 0.3216960 0.3287893 0.3745558 0.3761451 0.4467273 0.4545997 0.4719145 0.4734854 0.4753578 0.5624600 0.5945141 0.6221097 0.6810617 0.8036889 0.8220863 0.8781011 0.9064082 0.9086108 0.9527364 1.0029158 1.0548961 1.0894483 1.1164451 1.1444363 1.1811958 1.1958612 1.2071355 1.2098279 1.2701251 1.2775892 1.2884819 1.3321510 1.3350699 1.4117329 1.4569691 1.4692556 1.6578711 1.7157548 1.7300004 1.7701660 1.7799934 1.8358886 1.8503873 1.8903802 1.8954743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.22000 0.02000 38 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852559 -3.3825924 -3.3824347 -3.3797920 -3.3764857 -3.3758813 -2.0032962 -2.0032501 -2.0031963 -2.0031642 -2.0031044 -2.0030371 -2.0023079 -2.0023021 -2.0021474 -2.0021128 -1.4565992 -0.3998916 -0.3815202 -0.3799032 -0.2497502 -0.1952324 0.2215020 0.2717946 0.2886675 0.3265006 0.3319347 0.3735231 0.3776793 0.4422570 0.4512749 0.4661620 0.4704554 0.4742759 0.5627427 0.5889042 0.6196800 0.6730629 0.8108020 0.8246744 0.8651259 0.9001991 0.9137339 0.9333831 1.0183292 1.0808409 1.0953643 1.1281406 1.1580351 1.1904345 1.2074053 1.2118079 1.2190083 1.2654450 1.2905582 1.2916532 1.3379765 1.3451749 1.4066764 1.4349974 1.4573333 1.6710104 1.6878064 1.7296857 1.7754187 1.8040246 1.8457485 1.8707018 1.8898196 1.9212317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.24000 0.02000 39 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852939 -3.3827867 -3.3822486 -3.3797629 -3.3764504 -3.3759135 -2.0033106 -2.0032635 -2.0031991 -2.0031731 -2.0030916 -2.0030205 -2.0023128 -2.0023037 -2.0021448 -2.0021092 -1.4560059 -0.4023304 -0.3829705 -0.3789100 -0.2435889 -0.1967812 0.2160385 0.2597800 0.2952889 0.3316669 0.3352079 0.3704707 0.3806606 0.4373473 0.4471722 0.4603179 0.4676758 0.4739690 0.5628527 0.5826968 0.6184369 0.6632302 0.8081274 0.8381703 0.8546573 0.8942055 0.9093755 0.9251881 1.0368304 1.1026543 1.1064310 1.1363254 1.1766125 1.1945711 1.2120592 1.2143745 1.2393565 1.2615905 1.2977611 1.3040585 1.3413554 1.3588385 1.3992787 1.4133056 1.4435817 1.6599004 1.6862238 1.7328634 1.7793179 1.8290186 1.8308043 1.8808407 1.9197379 1.9577412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.02000 40 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853332 -3.3831390 -3.3819051 -3.3797338 -3.3764152 -3.3759455 -2.0033191 -2.0032775 -2.0031868 -2.0031728 -2.0030770 -2.0030285 -2.0023215 -2.0022937 -2.0021407 -2.0021058 -1.4554146 -0.4043308 -0.3860031 -0.3764084 -0.2378700 -0.1980099 0.2105717 0.2482912 0.3020737 0.3370150 0.3385555 0.3672121 0.3834408 0.4322471 0.4425554 0.4545862 0.4652536 0.4740892 0.5628263 0.5759556 0.6175939 0.6511898 0.8043572 0.8481806 0.8543126 0.8885843 0.8938301 0.9311191 1.0569481 1.1110501 1.1305593 1.1429556 1.1951759 1.1979742 1.2144129 1.2182277 1.2532067 1.2601280 1.3106158 1.3174803 1.3456151 1.3725637 1.3896380 1.3947883 1.4279587 1.6358101 1.7011322 1.7381585 1.7823696 1.8140218 1.8558444 1.8855792 1.9578851 1.9899327 1.9956767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.28000 0.02000 41 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853709 -3.3834865 -3.3815682 -3.3797049 -3.3763802 -3.3759773 -2.0033388 -2.0032757 -2.0031935 -2.0031685 -2.0030638 -2.0030265 -2.0023321 -2.0023005 -2.0021334 -2.0021020 -1.4548345 -0.4059034 -0.3889553 -0.3740660 -0.2326840 -0.1988880 0.2056388 0.2374436 0.3084688 0.3418702 0.3420880 0.3643708 0.3859199 0.4271474 0.4377336 0.4490644 0.4632794 0.4744697 0.5626793 0.5687796 0.6162709 0.6369538 0.8015504 0.8462299 0.8711409 0.8803658 0.8835574 0.9388912 1.0773921 1.1201575 1.1491115 1.1523583 1.2009411 1.2081752 1.2151087 1.2239611 1.2566007 1.2634728 1.3297301 1.3307422 1.3516738 1.3753320 1.3779052 1.3947022 1.4108953 1.6148823 1.7169115 1.7445797 1.7845194 1.7991719 1.8809894 1.8929917 1.9701834 1.9917900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.02000 42 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3838220 -3.3812418 -3.3796768 -3.3763465 -3.3760087 -2.0033429 -2.0032877 -2.0031915 -2.0031785 -2.0030121 -2.0029859 -2.0023301 -2.0023006 -2.0021248 -2.0020835 -1.4542746 -0.4070699 -0.3917836 -0.3719246 -0.2281063 -0.1994064 0.2015837 0.2273319 0.3140912 0.3451492 0.3454047 0.3635089 0.3880129 0.4221932 0.4329850 0.4438425 0.4618599 0.4749991 0.5610039 0.5627126 0.6137049 0.6209169 0.8002308 0.8486733 0.8698984 0.8779730 0.8904040 0.9473441 1.0970305 1.1297697 1.1551542 1.1706431 1.2033371 1.2120691 1.2153685 1.2309466 1.2524023 1.2730619 1.3399003 1.3478482 1.3589845 1.3678905 1.3755888 1.3941381 1.4121760 1.5973793 1.7336286 1.7498603 1.7826704 1.7911755 1.8939905 1.9082607 1.9452235 1.9871556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1143.116 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.34000 0.32000 0.02000 43 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854427 -3.3841427 -3.3809318 -3.3796498 -3.3763148 -3.3760380 -2.0033686 -2.0032969 -2.0031903 -2.0031751 -2.0029896 -2.0029693 -2.0023397 -2.0023036 -2.0021217 -2.0020774 -1.4537437 -0.4078655 -0.3944487 -0.3700145 -0.2241895 -0.1995796 0.1986233 0.2180377 0.3186727 0.3451309 0.3483129 0.3665946 0.3896598 0.4174963 0.4285377 0.4389956 0.4610825 0.4756081 0.5533848 0.5622922 0.6034911 0.6097015 0.8002274 0.8549570 0.8644645 0.8737868 0.9087813 0.9561755 1.1142497 1.1393193 1.1609531 1.1847058 1.2046827 1.2093600 1.2138107 1.2345755 1.2482946 1.2839423 1.3388849 1.3537882 1.3577681 1.3734709 1.3817669 1.3980078 1.4334779 1.5830037 1.7481042 1.7510779 1.7798474 1.7922984 1.8854577 1.9194940 1.9261575 1.9745930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.02000 44 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854746 -3.3844407 -3.3806426 -3.3796260 -3.3762843 -3.3760656 -2.0033744 -2.0033285 -2.0031830 -2.0031765 -2.0029801 -2.0029515 -2.0023506 -2.0023232 -2.0021274 -2.0020786 -1.4532497 -0.4083346 -0.3969145 -0.3683534 -0.2209574 -0.1994436 0.1968599 0.2096278 0.3220283 0.3422440 0.3512271 0.3728634 0.3908684 0.4131437 0.4245112 0.4346404 0.4610106 0.4762398 0.5454857 0.5619096 0.5855974 0.6041261 0.8006935 0.8628322 0.8659533 0.8698971 0.9278015 0.9652071 1.1265839 1.1484558 1.1663271 1.1945698 1.2024925 1.2051900 1.2104196 1.2276213 1.2558019 1.2896076 1.3253200 1.3520237 1.3600003 1.3792831 1.3967008 1.4243366 1.4577005 1.5715156 1.7374445 1.7682193 1.7851159 1.7955522 1.8599806 1.8946368 1.9341498 1.9773050 1.9901129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.36000 0.02000 45 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855041 -3.3847137 -3.3803802 -3.3796033 -3.3762572 -3.3760904 -2.0033809 -2.0033361 -2.0031814 -2.0031754 -2.0029754 -2.0029431 -2.0023814 -2.0023611 -2.0021373 -2.0021023 -1.4528001 -0.4085315 -0.3991486 -0.3669472 -0.2183985 -0.1990576 0.1962906 0.2021575 0.3240757 0.3384426 0.3538576 0.3806828 0.3917139 0.4092083 0.4209419 0.4308569 0.4617139 0.4768620 0.5375421 0.5607328 0.5682523 0.5976809 0.8006678 0.8664064 0.8687531 0.8778243 0.9469479 0.9742403 1.1301250 1.1569054 1.1708352 1.1952949 1.2007939 1.2028995 1.2051469 1.2225985 1.2661154 1.2860189 1.3099493 1.3439203 1.3710363 1.3949184 1.4162535 1.4521098 1.4847248 1.5623452 1.7230434 1.7808168 1.7928641 1.8025551 1.8281628 1.8709009 1.9271085 1.9691205 1.9843994 1.9992267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.02000 46 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855301 -3.3849565 -3.3801461 -3.3795832 -3.3762330 -3.3761125 -2.0033852 -2.0033427 -2.0031797 -2.0031727 -2.0029654 -2.0029310 -2.0023845 -2.0023635 -2.0021337 -2.0020982 -1.4524018 -0.4085164 -0.4011237 -0.3657903 -0.2164660 -0.1984936 0.1956747 0.1968033 0.3248479 0.3345381 0.3561500 0.3892668 0.3923213 0.4058038 0.4177819 0.4278232 0.4632184 0.4774417 0.5296621 0.5482380 0.5623968 0.5910324 0.7998398 0.8634331 0.8790010 0.8927060 0.9652466 0.9835945 1.1220921 1.1644647 1.1747087 1.1877216 1.1977433 1.2011707 1.2069985 1.2215259 1.2734074 1.2756569 1.2972090 1.3401574 1.3869485 1.4138655 1.4376704 1.4790242 1.5141379 1.5552772 1.7075000 1.7790770 1.7960285 1.7988938 1.8202970 1.8510730 1.9088295 1.9500921 1.9877135 1.9986492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.920 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.02000 47 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855527 -3.3851650 -3.3799453 -3.3795659 -3.3762123 -3.3761313 -2.0033874 -2.0033487 -2.0031775 -2.0031701 -2.0029561 -2.0029270 -2.0023865 -2.0023660 -2.0021333 -2.0020939 -1.4520606 -0.4083533 -0.4028179 -0.3648693 -0.2150838 -0.1978371 0.1902182 0.1981737 0.3245180 0.3309054 0.3580680 0.3927983 0.3977349 0.4033051 0.4149781 0.4259075 0.4655115 0.4779533 0.5219575 0.5308712 0.5618678 0.5848176 0.7985024 0.8609361 0.8929501 0.9096358 0.9792522 0.9957744 1.1052602 1.1701252 1.1744104 1.1824005 1.1892565 1.2041021 1.2106695 1.2219300 1.2565171 1.2815243 1.2896469 1.3391325 1.4069782 1.4331015 1.4604058 1.5036075 1.5452801 1.5499494 1.6917620 1.7509433 1.7891922 1.7951165 1.8274791 1.8496785 1.8852876 1.9369874 1.9901976 1.9992766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.42000 0.02000 48 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855714 -3.3853356 -3.3797830 -3.3795513 -3.3761954 -3.3761471 -2.0034084 -2.0033529 -2.0031862 -2.0031749 -2.0029255 -2.0029250 -2.0024094 -2.0023982 -2.0021419 -2.0020889 -1.4517814 -0.4081036 -0.4042161 -0.3641658 -0.2141550 -0.1971764 0.1858160 0.2000747 0.3234046 0.3277656 0.3595965 0.3932391 0.3997034 0.4069328 0.4125399 0.4261988 0.4685207 0.4783714 0.5138861 0.5145844 0.5616064 0.5795110 0.7970640 0.8589294 0.9092507 0.9282442 0.9857091 1.0128150 1.0840963 1.1660291 1.1699234 1.1808022 1.1864544 1.2075062 1.2133756 1.2226430 1.2391177 1.2780055 1.2925683 1.3390515 1.4300206 1.4506779 1.4842637 1.5236778 1.5462504 1.5772024 1.6771708 1.7166672 1.7820549 1.7848863 1.8203042 1.8581650 1.8721517 1.9342402 1.9918944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.02000 49 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855851 -3.3854661 -3.3796570 -3.3795414 -3.3761829 -3.3761595 -2.0034307 -2.0033697 -2.0031959 -2.0031851 -2.0029120 -2.0028873 -2.0024318 -2.0023932 -2.0021444 -2.0020868 -1.4515684 -0.4078183 -0.4053127 -0.3636602 -0.2135759 -0.1965948 0.1824946 0.2020930 0.3219445 0.3252703 0.3607312 0.3936421 0.3981222 0.4103356 0.4116457 0.4310250 0.4720769 0.4786476 0.4977237 0.5076939 0.5614333 0.5754030 0.7958142 0.8574216 0.9266317 0.9482295 0.9864809 1.0312114 1.0611965 1.1529959 1.1641953 1.1836230 1.1880040 1.2107237 1.2153636 1.2225361 1.2239084 1.2736863 1.2970154 1.3393641 1.4547646 1.4654957 1.5085315 1.5355172 1.5451356 1.6084652 1.6663151 1.6828306 1.7697771 1.7730453 1.8163738 1.8297487 1.8981325 1.9400769 1.9898614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.02000 50 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855943 -3.3855544 -3.3795707 -3.3795339 -3.3761744 -3.3761675 -2.0034415 -2.0033728 -2.0031942 -2.0031870 -2.0028932 -2.0028775 -2.0024273 -2.0023692 -2.0021370 -2.0020828 -1.4514247 -0.4075308 -0.4061151 -0.3633345 -0.2132515 -0.1961636 0.1802723 0.2037828 0.3206143 0.3235304 0.3614778 0.3939740 0.3969494 0.4089453 0.4129091 0.4404110 0.4758035 0.4783371 0.4830077 0.5017649 0.5613278 0.5726309 0.7949148 0.8564143 0.9438575 0.9692875 0.9822915 1.0377596 1.0482071 1.1386583 1.1606525 1.1869184 1.1898368 1.2106576 1.2133517 1.2163642 1.2235124 1.2710023 1.3001240 1.3396870 1.4751577 1.4806846 1.5277237 1.5382877 1.5483823 1.6362397 1.6513001 1.6619341 1.7546569 1.7655293 1.8031027 1.8148734 1.9249523 1.9496691 1.9843658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.02000 51 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855994 -3.3855977 -3.3795301 -3.3795285 -3.3761720 -3.3761691 -2.0034596 -2.0033742 -2.0031858 -2.0031768 -2.0028819 -2.0028791 -2.0024177 -2.0023743 -2.0021330 -2.0020820 -1.4513524 -0.4072687 -0.4066267 -0.3631752 -0.2131089 -0.1959339 0.1791576 0.2047481 0.3198269 0.3226349 0.3618481 0.3941648 0.3963445 0.4081636 0.4131259 0.4513459 0.4685954 0.4786256 0.4794583 0.4978324 0.5612721 0.5712435 0.7944474 0.8559091 0.9594680 0.9733424 0.9912191 1.0147769 1.0597424 1.1281902 1.1591611 1.1888632 1.1915330 1.2029871 1.2142322 1.2172331 1.2237393 1.2697693 1.3016882 1.3398744 1.4812536 1.5012909 1.5292020 1.5341388 1.5630149 1.6268970 1.6545873 1.6624890 1.7449937 1.7615094 1.7847672 1.8143707 1.9500715 1.9571003 1.9728640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.04000 0.00000 0.04000 52 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3849740 -3.3800136 -3.3800114 -3.3767304 -3.3756577 -2.0032503 -2.0031627 -2.0031605 -2.0031479 -2.0031296 -2.0030982 -2.0022650 -2.0022447 -2.0021740 -2.0021180 -1.4607228 -0.4014746 -0.3602139 -0.3576303 -0.3125961 -0.1772071 0.1979666 0.2983575 0.3103329 0.3114199 0.3523056 0.3763034 0.3776470 0.4544974 0.4579050 0.4962609 0.5151075 0.5152769 0.5433244 0.6196825 0.7160184 0.7211109 0.7239140 0.7992263 0.8533089 0.8830659 0.8994796 0.9603108 0.9666462 0.9783153 1.1136301 1.1349870 1.1447017 1.1606995 1.1802633 1.1933903 1.1939396 1.1948713 1.2378172 1.2431476 1.2894168 1.3973033 1.4019098 1.4866544 1.5420563 1.5669028 1.5777439 1.5946999 1.6024809 1.6523717 1.8765672 1.9070562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.573 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.06000 0.02000 0.04000 53 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849821 -3.3849109 -3.3800787 -3.3800068 -3.3767238 -3.3756639 -2.0032468 -2.0031732 -2.0031586 -2.0031511 -2.0031413 -2.0030858 -2.0022581 -2.0022555 -2.0021665 -2.0021089 -1.4606096 -0.4009035 -0.3631582 -0.3578722 -0.3094972 -0.1778621 0.1999519 0.2989298 0.3082890 0.3117450 0.3532743 0.3730168 0.3777583 0.4549799 0.4578037 0.4954236 0.5112201 0.5134875 0.5463242 0.6189255 0.7090875 0.7177451 0.7253219 0.8092507 0.8547980 0.8862021 0.8985200 0.9590023 0.9762561 0.9792777 1.1045427 1.1346576 1.1482706 1.1538660 1.1723461 1.1883671 1.1939639 1.1969702 1.2422842 1.2521564 1.2920663 1.3802268 1.4012709 1.4966790 1.5477097 1.5730564 1.5813672 1.5982412 1.6187685 1.6558852 1.8609872 1.9074699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 931.940 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.790 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.08000 0.04000 0.04000 54 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3848041 -3.3801865 -3.3799977 -3.3767121 -3.3756741 -2.0032450 -2.0031789 -2.0031571 -2.0031517 -2.0031425 -2.0030859 -2.0022595 -2.0022516 -2.0021467 -2.0021110 -1.4604231 -0.3999638 -0.3670072 -0.3587087 -0.3049374 -0.1789242 0.2031646 0.2998221 0.3049093 0.3125380 0.3547808 0.3673140 0.3782718 0.4557321 0.4576430 0.4940556 0.5061312 0.5107532 0.5498495 0.6176470 0.6966115 0.7157713 0.7292579 0.8203234 0.8579694 0.8872749 0.9041288 0.9555553 0.9778772 0.9936840 1.0959763 1.1241456 1.1348140 1.1640756 1.1702766 1.1786436 1.1948982 1.2003194 1.2485218 1.2612700 1.2956118 1.3602323 1.4024844 1.5040492 1.5497392 1.5862638 1.5934913 1.6035470 1.6420814 1.6617311 1.8396212 1.9112338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.06000 0.04000 55 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850099 -3.3846565 -3.3803353 -3.3799851 -3.3766969 -3.3756880 -2.0032370 -2.0031897 -2.0031552 -2.0031516 -2.0031449 -2.0030843 -2.0022556 -2.0022503 -2.0021505 -2.0021120 -1.4601663 -0.3986741 -0.3713712 -0.3600148 -0.2994044 -0.1803506 0.2074444 0.2995009 0.3021082 0.3136793 0.3567121 0.3596308 0.3788879 0.4566369 0.4574273 0.4922009 0.5006511 0.5071366 0.5532079 0.6158256 0.6832410 0.7132396 0.7348491 0.8289522 0.8636196 0.8878361 0.9159870 0.9508518 0.9790760 1.0115262 1.0885868 1.1004831 1.1317239 1.1615907 1.1699600 1.1773435 1.1964729 1.2050757 1.2565570 1.2686674 1.2988964 1.3429132 1.4042769 1.5072085 1.5476243 1.5979934 1.6122939 1.6201294 1.6681321 1.6701005 1.8167377 1.9167354 1.9705186 1.9972657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.08000 0.04000 56 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850303 -3.3844707 -3.3805219 -3.3799689 -3.3766775 -3.3757059 -2.0032244 -2.0031966 -2.0031829 -2.0031599 -2.0031529 -2.0030717 -2.0022984 -2.0022761 -2.0021707 -2.0021236 -1.4598436 -0.3970604 -0.3759454 -0.3617151 -0.2932450 -0.1820840 0.2125432 0.2946901 0.3035066 0.3151437 0.3502975 0.3589773 0.3794562 0.4570083 0.4576745 0.4899178 0.4951491 0.5028086 0.5561071 0.6134414 0.6703068 0.7098480 0.7419482 0.8337757 0.8712948 0.8903846 0.9315446 0.9453190 0.9818589 1.0270928 1.0789252 1.0839799 1.1277382 1.1463765 1.1703374 1.1856084 1.1985985 1.2120666 1.2658872 1.2745089 1.3000171 1.3308586 1.4064104 1.5069561 1.5425288 1.6056197 1.6339887 1.6500093 1.6811964 1.6936047 1.7948712 1.9131611 1.9491385 1.9800291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.10000 0.04000 57 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850543 -3.3842503 -3.3807458 -3.3799507 -3.3766545 -3.3757265 -2.0032333 -2.0032053 -2.0031788 -2.0031581 -2.0031506 -2.0030633 -2.0023031 -2.0022871 -2.0021638 -2.0021292 -1.4594604 -0.3951569 -0.3805167 -0.3637547 -0.2866905 -0.1840565 0.2180717 0.2892007 0.3057394 0.3169218 0.3396733 0.3615083 0.3798301 0.4564817 0.4584741 0.4872610 0.4898371 0.4979481 0.5584690 0.6104994 0.6584262 0.7056674 0.7504306 0.8355479 0.8791632 0.8948159 0.9383810 0.9505961 0.9861393 1.0269821 1.0763999 1.0806125 1.1173486 1.1367691 1.1716658 1.1917817 1.2011603 1.2216615 1.2751433 1.2796653 1.2971870 1.3259265 1.4082814 1.5042139 1.5347427 1.6127580 1.6607600 1.6836811 1.6950749 1.7159235 1.7759771 1.8850455 1.9467310 1.9698560 1.9855815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.12000 0.04000 58 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850825 -3.3839989 -3.3810010 -3.3799286 -3.3766286 -3.3757506 -2.0032277 -2.0032182 -2.0031773 -2.0031561 -2.0031525 -2.0030529 -2.0023134 -2.0022964 -2.0021597 -2.0021325 -1.4590230 -0.3930104 -0.3849332 -0.3660843 -0.2799016 -0.1861897 0.2234143 0.2840298 0.3084494 0.3189708 0.3281411 0.3642639 0.3798602 0.4555648 0.4589488 0.4843426 0.4849133 0.4927133 0.5602902 0.6070485 0.6479438 0.7008838 0.7601719 0.8352584 0.8860990 0.8995294 0.9316761 0.9709174 0.9897380 1.0123567 1.0772412 1.0948801 1.1031268 1.1350882 1.1736929 1.1964585 1.2038450 1.2330147 1.2802323 1.2890049 1.2912662 1.3260032 1.4100879 1.4994646 1.5237970 1.6207878 1.6914734 1.7074153 1.7228491 1.7326746 1.7630334 1.8504765 1.9332104 1.9565917 1.9878890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.14000 0.04000 59 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851136 -3.3837208 -3.3812841 -3.3799048 -3.3766003 -3.3757769 -2.0032493 -2.0032222 -2.0031945 -2.0031563 -2.0031515 -2.0030595 -2.0023261 -2.0022775 -2.0021606 -2.0021233 -1.4585387 -0.3907782 -0.3889817 -0.3686558 -0.2730017 -0.1884007 0.2275963 0.2801948 0.3115060 0.3158919 0.3215188 0.3671976 0.3794116 0.4540474 0.4588346 0.4805737 0.4812252 0.4872825 0.5616247 0.6031950 0.6390543 0.6956637 0.7709848 0.8334835 0.8917360 0.9019240 0.9245458 0.9864712 0.9914183 1.0031153 1.0765148 1.0940286 1.1190271 1.1364298 1.1765376 1.2000856 1.2065557 1.2452365 1.2826545 1.2846481 1.3003004 1.3284761 1.4111705 1.4927772 1.5097016 1.6299425 1.7211173 1.7252285 1.7390787 1.7530097 1.7691441 1.8175426 1.9167650 1.9330321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.16000 0.04000 60 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851467 -3.3834183 -3.3815912 -3.3798787 -3.3765692 -3.3758052 -2.0032602 -2.0032204 -2.0031948 -2.0031530 -2.0031353 -2.0030533 -2.0022987 -2.0022820 -2.0021582 -2.0021205 -1.4580154 -0.3930739 -0.3880281 -0.3714195 -0.2660962 -0.1906038 0.2293817 0.2789407 0.3031917 0.3154106 0.3240776 0.3702487 0.3783976 0.4516929 0.4579067 0.4769136 0.4780126 0.4819310 0.5625523 0.5990543 0.6318440 0.6900392 0.7825706 0.8307495 0.8931992 0.9016483 0.9177778 0.9787709 0.9913140 1.0204790 1.0768048 1.0984863 1.1384990 1.1439479 1.1810197 1.2034101 1.2099334 1.2577572 1.2786888 1.2850415 1.3123667 1.3316517 1.4113970 1.4833828 1.4935459 1.6403549 1.7259689 1.7488463 1.7532493 1.7584651 1.7980466 1.8042009 1.9025462 1.9115784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.18000 0.04000 61 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851828 -3.3830981 -3.3819183 -3.3798513 -3.3765363 -3.3758354 -2.0032766 -2.0032366 -2.0031971 -2.0031581 -2.0031259 -2.0030538 -2.0023036 -2.0022904 -2.0021613 -2.0021183 -1.4574618 -0.3965364 -0.3854379 -0.3743257 -0.2592852 -0.1927153 0.2280614 0.2809672 0.2906274 0.3194907 0.3269353 0.3733493 0.3767744 0.4483836 0.4560144 0.4733035 0.4747991 0.4774867 0.5631276 0.5946408 0.6263440 0.6838155 0.7941899 0.8280409 0.8840981 0.9051711 0.9118343 0.9629859 0.9960398 1.0451090 1.0795807 1.1112750 1.1437338 1.1645195 1.1886700 1.2064493 1.2137577 1.2687638 1.2746764 1.2870324 1.3244541 1.3347946 1.4102331 1.4680446 1.4788964 1.6517811 1.7211518 1.7377876 1.7678404 1.7717283 1.8163892 1.8387315 1.8924313 1.8958350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.20000 0.04000 62 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852203 -3.3827640 -3.3822593 -3.3798230 -3.3765017 -3.3758669 -2.0032916 -2.0032527 -2.0031959 -2.0031601 -2.0031124 -2.0030407 -2.0023031 -2.0022982 -2.0021473 -2.0021149 -1.4568868 -0.3996122 -0.3827881 -0.3773236 -0.2526669 -0.1946561 0.2242054 0.2781130 0.2857646 0.3240360 0.3299994 0.3744322 0.3765593 0.4442449 0.4531341 0.4684864 0.4716873 0.4751858 0.5634259 0.5898203 0.6225460 0.6765874 0.8034389 0.8280915 0.8712407 0.9046460 0.9115808 0.9436673 1.0086350 1.0705755 1.0845562 1.1265376 1.1520285 1.1768634 1.2021641 1.2095812 1.2205687 1.2667616 1.2841667 1.2897455 1.3365358 1.3386192 1.4073946 1.4475305 1.4659963 1.6638830 1.7021170 1.7284389 1.7752507 1.7941638 1.8484408 1.8504424 1.8916016 1.9028863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 969.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.22000 0.04000 63 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852582 -3.3826085 -3.3824224 -3.3797936 -3.3764665 -3.3758989 -2.0033022 -2.0032538 -2.0031912 -2.0031593 -2.0030971 -2.0030255 -2.0023054 -2.0023020 -2.0021460 -2.0021111 -1.4562996 -0.4022620 -0.3803878 -0.3801328 -0.2463410 -0.1963567 0.2190085 0.2659581 0.2920275 0.3289751 0.3332228 0.3716853 0.3795680 0.4395303 0.4493723 0.4629999 0.4687850 0.4743209 0.5635055 0.5844051 0.6202400 0.6678073 0.8060991 0.8355004 0.8594519 0.8989905 0.9143057 0.9272982 1.0256327 1.0910636 1.0961802 1.1383039 1.1666177 1.1833323 1.2107443 1.2135054 1.2356229 1.2623632 1.2941271 1.2966187 1.3419260 1.3503190 1.4024546 1.4260071 1.4520638 1.6705670 1.6818590 1.7296948 1.7801249 1.8187679 1.8382256 1.8693848 1.9083381 1.9354054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.04000 64 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852965 -3.3829613 -3.3820777 -3.3797646 -3.3764313 -3.3759308 -2.0033098 -2.0032702 -2.0031818 -2.0031702 -2.0030823 -2.0030167 -2.0023120 -2.0022892 -2.0021413 -2.0021071 -1.4557096 -0.4044734 -0.3834009 -0.3776029 -0.2404070 -0.1977608 0.2134622 0.2542481 0.2988229 0.3341867 0.3365599 0.3685550 0.3824477 0.4345177 0.4449632 0.4574179 0.4661882 0.4741342 0.5634110 0.5783263 0.6188727 0.6569930 0.8042200 0.8486005 0.8509603 0.8933834 0.9022429 0.9284080 1.0450401 1.0990632 1.1206295 1.1460226 1.1850242 1.1881579 1.2132433 1.2184863 1.2513334 1.2596067 1.3032981 1.3087773 1.3470263 1.3626970 1.3952336 1.4066856 1.4365790 1.6485104 1.6924063 1.7340002 1.7837508 1.8222939 1.8439463 1.8776911 1.9428413 1.9687092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 677.277 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.26000 0.04000 65 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853348 -3.3833121 -3.3817370 -3.3797354 -3.3763962 -3.3759628 -2.0033282 -2.0032756 -2.0031863 -2.0031684 -2.0030705 -2.0030220 -2.0023241 -2.0022934 -2.0021410 -2.0021050 -1.4551263 -0.4062494 -0.3863831 -0.3751873 -0.2349585 -0.1988288 0.2082225 0.2431204 0.3054668 0.3393039 0.3400137 0.3654674 0.3850668 0.4294213 0.4402011 0.4519359 0.4640028 0.4743322 0.5631499 0.5716590 0.6176020 0.6439596 0.8017355 0.8466760 0.8636838 0.8875155 0.8883221 0.9358217 1.0654746 1.1079235 1.1432699 1.1523216 1.1920032 1.2018368 1.2143793 1.2230894 1.2567347 1.2616485 1.3188862 1.3209405 1.3541692 1.3709567 1.3849849 1.3974375 1.4199281 1.6263264 1.7064219 1.7400742 1.7860108 1.8075423 1.8674023 1.8868502 1.9786937 1.9818135 1.9980079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.04000 66 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853729 -3.3836541 -3.3814048 -3.3797072 -3.3763620 -3.3759949 -2.0033402 -2.0033066 -2.0031926 -2.0031791 -2.0030400 -2.0030046 -2.0023369 -2.0023077 -2.0021427 -2.0020965 -1.4545586 -0.4076041 -0.3892699 -0.3729537 -0.2300792 -0.1995408 0.2037125 0.2326805 0.3115069 0.3430936 0.3439004 0.3634113 0.3873282 0.4244081 0.4353853 0.4466724 0.4623324 0.4747490 0.5624115 0.5648667 0.6155326 0.6289489 0.8001853 0.8469108 0.8733071 0.8793319 0.8865862 0.9444501 1.0857733 1.1174483 1.1580211 1.1629794 1.1957568 1.2100901 1.2151624 1.2275390 1.2586300 1.2650509 1.3288041 1.3397962 1.3632715 1.3711280 1.3736100 1.4034091 1.4069184 1.6072242 1.7210710 1.7464707 1.7839519 1.7985000 1.8832807 1.9015770 1.9579702 1.9941095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.04000 67 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854084 -3.3839825 -3.3810860 -3.3796804 -3.3763291 -3.3760250 -2.0033460 -2.0033207 -2.0031908 -2.0031778 -2.0030035 -2.0029831 -2.0023384 -2.0023250 -2.0021373 -2.0020825 -1.4540155 -0.4085647 -0.3920207 -0.3709382 -0.2258336 -0.1998997 0.2002076 0.2230176 0.3166270 0.3453034 0.3465268 0.3643941 0.3891595 0.4196105 0.4307764 0.4417280 0.4612656 0.4752911 0.5565950 0.5626964 0.6111650 0.6133775 0.7999884 0.8512473 0.8667620 0.8771549 0.9001275 0.9537887 1.1046461 1.1274325 1.1633674 1.1787218 1.1991303 1.2097944 1.2147045 1.2305913 1.2553165 1.2749651 1.3350869 1.3495270 1.3609025 1.3765179 1.3780218 1.3957346 1.4251974 1.5912936 1.7362498 1.7498859 1.7776611 1.7985626 1.8843051 1.9182429 1.9323417 1.9769430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.32000 0.04000 68 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854415 -3.3842930 -3.3807857 -3.3796543 -3.3762981 -3.3760533 -2.0033716 -2.0033267 -2.0031835 -2.0031747 -2.0029856 -2.0029542 -2.0023472 -2.0023228 -2.0021302 -2.0020761 -1.4535052 -0.4091683 -0.3945997 -0.3691648 -0.2222603 -0.1999302 0.1978603 0.2142044 0.3206027 0.3436129 0.3495000 0.3691868 0.3905331 0.4151304 0.4265480 0.4371943 0.4608891 0.4758931 0.5489158 0.5619764 0.5948907 0.6073929 0.8007243 0.8583653 0.8645385 0.8733390 0.9173313 0.9636961 1.1200785 1.1373285 1.1685427 1.1902420 1.2011321 1.2056561 1.2121716 1.2269999 1.2566243 1.2832940 1.3296837 1.3546875 1.3578438 1.3722230 1.3946055 1.4148952 1.4476835 1.5783890 1.7427157 1.7521128 1.7792362 1.8018433 1.8662076 1.9087038 1.9289362 1.9729199 1.9948863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.04000 69 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854727 -3.3845790 -3.3805088 -3.3796305 -3.3762688 -3.3760798 -2.0033773 -2.0033328 -2.0031799 -2.0031732 -2.0029745 -2.0029502 -2.0023490 -2.0023239 -2.0021270 -2.0020759 -1.4530355 -0.4094613 -0.3969759 -0.3676447 -0.2193677 -0.1996785 0.1967184 0.2063021 0.3232949 0.3402178 0.3522763 0.3761734 0.3914936 0.4110636 0.4227728 0.4331899 0.4612561 0.4765066 0.5410650 0.5605761 0.5779099 0.6012338 0.8014059 0.8638319 0.8694439 0.8727197 0.9347252 0.9740762 1.1289156 1.1468817 1.1729942 1.1958520 1.1990594 1.2031835 1.2079321 1.2205669 1.2635834 1.2853212 1.3138819 1.3549228 1.3631641 1.3791154 1.4141803 1.4412335 1.4733998 1.5681998 1.7300004 1.7650945 1.7865808 1.8068000 1.8377441 1.8858525 1.9256613 1.9742460 1.9858367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1117.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.36000 0.04000 70 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855005 -3.3848373 -3.3802607 -3.3796090 -3.3762431 -3.3761033 -2.0033827 -2.0033396 -2.0031776 -2.0031723 -2.0029703 -2.0029417 -2.0023802 -2.0023625 -2.0021370 -2.0021010 -1.4526134 -0.4094973 -0.3991236 -0.3663774 -0.2171286 -0.1992092 0.1967221 0.1993615 0.3246725 0.3363921 0.3547440 0.3841574 0.3921499 0.4075280 0.4194356 0.4298410 0.4624071 0.4770892 0.5332074 0.5539602 0.5661366 0.5945461 0.8012780 0.8663527 0.8716804 0.8861492 0.9513912 0.9850237 1.1269903 1.1555220 1.1758348 1.1901255 1.1998877 1.2018817 1.2049011 1.2181702 1.2711427 1.2797554 1.2982187 1.3498764 1.3763798 1.3961324 1.4348857 1.4678118 1.5019507 1.5603284 1.7148811 1.7716785 1.7923130 1.8074890 1.8170998 1.8651494 1.9100599 1.9666621 1.9826659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.04000 71 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850634 -3.3800427 -3.3795902 -3.3762206 -3.3761238 -2.0033859 -2.0033456 -2.0031750 -2.0031699 -2.0029606 -2.0029292 -2.0023828 -2.0023645 -2.0021332 -2.0020967 -1.4522453 -0.4093316 -0.4010242 -0.3653525 -0.2154820 -0.1985992 0.1934192 0.1977098 0.3248334 0.3326806 0.3568556 0.3921809 0.3927385 0.4048691 0.4164837 0.4274110 0.4643440 0.4776105 0.5254626 0.5385908 0.5634650 0.5879919 0.8003515 0.8636745 0.8835544 0.9022993 0.9660044 0.9969895 1.1141686 1.1633513 1.1754656 1.1847324 1.1937171 1.2019438 1.2087237 1.2185894 1.2654739 1.2764403 1.2903326 1.3470972 1.3941469 1.4157188 1.4563025 1.4927306 1.5326699 1.5547109 1.6991317 1.7572721 1.7907226 1.7975661 1.8229440 1.8545463 1.8905862 1.9499404 1.9848682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 657.961 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.40000 0.04000 72 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855453 -3.3852532 -3.3798597 -3.3795740 -3.3762019 -3.3761409 -2.0033926 -2.0033500 -2.0031734 -2.0031673 -2.0029280 -2.0029208 -2.0023838 -2.0023663 -2.0021310 -2.0020870 -1.4519365 -0.4090185 -0.4026679 -0.3645531 -0.2143410 -0.1979359 0.1885186 0.1993940 0.3240299 0.3293596 0.3585868 0.3930245 0.3978630 0.4050739 0.4138988 0.4265345 0.4670278 0.4780341 0.5179344 0.5219455 0.5626971 0.5821358 0.7990447 0.8614343 0.8985194 0.9203566 0.9767149 1.0106573 1.0950274 1.1675518 1.1699005 1.1800097 1.1895744 1.2055554 1.2118129 1.2196307 1.2487996 1.2740256 1.2921597 1.3458610 1.4155343 1.4353703 1.4777385 1.5141177 1.5513800 1.5646841 1.6837899 1.7271727 1.7863712 1.7910418 1.8189202 1.8643616 1.8705199 1.9381328 1.9879027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.04000 73 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855615 -3.3854047 -3.3797165 -3.3795615 -3.3761873 -3.3761551 -2.0034302 -2.0033545 -2.0031866 -2.0031778 -2.0029186 -2.0029133 -2.0024111 -2.0023931 -2.0021393 -2.0020945 -1.4516916 -0.4086041 -0.4040553 -0.3639596 -0.2136034 -0.1973071 0.1846782 0.2014069 0.3226678 0.3265857 0.3599222 0.3934091 0.3977706 0.4093891 0.4118579 0.4288587 0.4703230 0.4782912 0.5056525 0.5109235 0.5623018 0.5773535 0.7977445 0.8596777 0.9152825 0.9398847 0.9821510 1.0257477 1.0732264 1.1565587 1.1676385 1.1794180 1.1894179 1.2087089 1.2140486 1.2203767 1.2324533 1.2701399 1.2963895 1.3453056 1.4392023 1.4533364 1.4982924 1.5290589 1.5512190 1.5966157 1.6708139 1.6950137 1.7745176 1.7819317 1.8144082 1.8440992 1.8874368 1.9367949 1.9891222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1517.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.04000 74 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855734 -3.3855136 -3.3796091 -3.3795519 -3.3761763 -3.3761652 -2.0034188 -2.0033576 -2.0031937 -2.0031787 -2.0029008 -2.0028870 -2.0024099 -2.0023595 -2.0021340 -2.0020799 -1.4515140 -0.4081175 -0.4051994 -0.3635522 -0.2131659 -0.1967930 0.1819236 0.2033120 0.3212383 0.3244659 0.3608713 0.3937512 0.3966581 0.4096440 0.4124570 0.4359487 0.4740108 0.4780702 0.4906348 0.5045100 0.5620662 0.5738706 0.7966963 0.8584197 0.9326559 0.9604396 0.9819138 1.0403323 1.0510757 1.1431520 1.1632549 1.1837424 1.1904982 1.2117516 1.2156137 1.2178319 1.2217817 1.2674128 1.2998624 1.3452211 1.4626632 1.4694615 1.5148987 1.5359293 1.5552566 1.6264396 1.6624035 1.6648015 1.7600282 1.7728381 1.8129716 1.8173332 1.9121686 1.9433573 1.9861376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.04000 75 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855803 -3.3855797 -3.3795465 -3.3795457 -3.3761717 -3.3761695 -2.0034493 -2.0033596 -2.0031842 -2.0031792 -2.0028929 -2.0028764 -2.0024049 -2.0023606 -2.0021313 -2.0020813 -1.4514065 -0.4075704 -0.4061255 -0.3633149 -0.2129424 -0.1964566 0.1802648 0.2046775 0.3201779 0.3231192 0.3614327 0.3939947 0.3958632 0.4085939 0.4130473 0.4461756 0.4733364 0.4774364 0.4812058 0.4994492 0.5619378 0.5717636 0.7960257 0.8576611 0.9493446 0.9749805 0.9827277 1.0272864 1.0538818 1.1314162 1.1609679 1.1873852 1.1910091 1.2069340 1.2139286 1.2167351 1.2216545 1.2658365 1.3020053 1.3452358 1.4759363 1.4892361 1.5224006 1.5338621 1.5661850 1.6360425 1.6498095 1.6625097 1.7490737 1.7664530 1.7933442 1.8126802 1.9372788 1.9519416 1.9776405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.04000 76 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856014 -3.3855828 -3.3795440 -3.3795245 -3.3761740 -3.3761670 -2.0034588 -2.0033647 -2.0031793 -2.0031767 -2.0028822 -2.0028778 -2.0023995 -2.0023630 -2.0021255 -2.0020821 -1.4513705 -0.4070726 -0.4067469 -0.3632370 -0.2128746 -0.1963396 0.1797110 0.2051750 0.3197880 0.3226558 0.3616195 0.3940847 0.3955871 0.4082147 0.4131367 0.4544095 0.4648762 0.4790320 0.4802562 0.4973039 0.5618952 0.5710631 0.7957960 0.8574078 0.9620380 0.9664137 1.0008887 1.0082796 1.0590556 1.1263612 1.1604243 1.1888193 1.1917973 1.2026317 1.2143820 1.2171415 1.2216528 1.2653818 1.3027230 1.3452569 1.4796241 1.5023707 1.5231527 1.5278215 1.5762244 1.6215292 1.6592963 1.6633908 1.7457354 1.7642409 1.7822693 1.8126600 1.9544421 1.9598355 1.9630811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.118 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.04000 77 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849721 -3.3800144 -3.3799898 -3.3767323 -3.3756555 -2.0032176 -2.0031506 -2.0031494 -2.0031384 -2.0031272 -2.0030839 -2.0022724 -2.0022263 -2.0021603 -2.0020860 -1.4607608 -0.4016661 -0.3587449 -0.3579529 -0.3137109 -0.1769856 0.1972958 0.2981649 0.3107127 0.3116401 0.3519683 0.3768445 0.3781762 0.4543343 0.4579404 0.4965564 0.5157708 0.5167943 0.5420574 0.6199332 0.7168919 0.7215620 0.7263781 0.7949324 0.8528761 0.8815886 0.9007882 0.9589094 0.9643652 0.9783862 1.1195047 1.1319995 1.1419779 1.1633361 1.1893727 1.1903359 1.1944732 1.1964780 1.2350686 1.2395308 1.2884588 1.3994993 1.4084364 1.4810872 1.5392080 1.5657230 1.5781136 1.5911219 1.5980520 1.6512830 1.8819120 1.9081924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.573 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.06000 0.00000 0.06000 78 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849527 -3.3849494 -3.3800399 -3.3800362 -3.3767249 -3.3756628 -2.0032614 -2.0031669 -2.0031602 -2.0031477 -2.0031405 -2.0030689 -2.0022759 -2.0022472 -2.0021680 -2.0021238 -1.4606286 -0.4011201 -0.3629888 -0.3574938 -0.3097854 -0.1779052 0.1997928 0.2986870 0.3089418 0.3113191 0.3531279 0.3741911 0.3771923 0.4549799 0.4577650 0.4955581 0.5127374 0.5128348 0.5460869 0.6190269 0.7107421 0.7195181 0.7217382 0.8084042 0.8543429 0.8853814 0.8999833 0.9608415 0.9739904 0.9784403 1.1039375 1.1369491 1.1497669 1.1539437 1.1679620 1.1919050 1.1931159 1.1972008 1.2425291 1.2508163 1.2920214 1.3877831 1.3958506 1.4949105 1.5507564 1.5697978 1.5800642 1.5996350 1.6146997 1.6558112 1.8601931 1.9094523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.502 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.08000 0.02000 0.06000 79 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849610 -3.3848658 -3.3801252 -3.3800303 -3.3767161 -3.3756714 -2.0032570 -2.0031820 -2.0031707 -2.0031654 -2.0031568 -2.0030905 -2.0022788 -2.0022615 -2.0021760 -2.0021256 -1.4604798 -0.4003647 -0.3665917 -0.3576870 -0.3060842 -0.1787707 0.2023870 0.2993373 0.3064829 0.3116634 0.3543968 0.3700456 0.3771614 0.4555876 0.4576119 0.4944441 0.5081875 0.5106652 0.5495208 0.6175376 0.7034210 0.7161311 0.7235698 0.8187455 0.8561788 0.8855379 0.9047312 0.9596057 0.9776328 0.9865538 1.0947097 1.1333954 1.1422402 1.1570079 1.1621718 1.1848125 1.1939712 1.2005063 1.2475712 1.2587973 1.2949554 1.3703399 1.3941451 1.5047952 1.5564823 1.5775753 1.5870937 1.6054093 1.6332048 1.6604159 1.8429016 1.9107955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.04000 0.06000 80 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849746 -3.3847380 -3.3802536 -3.3800191 -3.3767022 -3.3756838 -2.0032399 -2.0031934 -2.0031681 -2.0031620 -2.0031461 -2.0030883 -2.0022551 -2.0022521 -2.0021555 -2.0021179 -1.4602597 -0.3992502 -0.3707971 -0.3585067 -0.3011729 -0.1800249 0.2061304 0.2997426 0.3032972 0.3125612 0.3561537 0.3634525 0.3776474 0.4563817 0.4574284 0.4928193 0.5028760 0.5076439 0.5531117 0.6153631 0.6917852 0.7134966 0.7284582 0.8282645 0.8600135 0.8857570 0.9148186 0.9559446 0.9778570 1.0029796 1.0863369 1.1123553 1.1385213 1.1594235 1.1654242 1.1766081 1.1966069 1.2046511 1.2541702 1.2666222 1.2983144 1.3516609 1.3954927 1.5108491 1.5563783 1.5902068 1.6049009 1.6138660 1.6575877 1.6678240 1.8220618 1.9148034 1.9814354 1.9972880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 868.428 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.12000 0.06000 0.06000 81 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849926 -3.3845711 -3.3804209 -3.3800042 -3.3766847 -3.3756995 -2.0032123 -2.0031951 -2.0031688 -2.0031611 -2.0031548 -2.0030707 -2.0022746 -2.0022527 -2.0021636 -2.0021160 -1.4599720 -0.3977998 -0.3753032 -0.3598320 -0.2954448 -0.1816176 0.2108226 0.2966719 0.3030712 0.3138334 0.3549837 0.3582941 0.3782267 0.4568161 0.4576190 0.4907395 0.4973746 0.5038590 0.5563572 0.6125645 0.6794489 0.7104024 0.7351569 0.8344499 0.8661846 0.8880098 0.9288480 0.9508829 0.9793522 1.0202723 1.0789064 1.0898240 1.1352797 1.1542794 1.1611366 1.1809929 1.2003692 1.2104094 1.2621346 1.2728571 1.3005690 1.3370417 1.3975373 1.5125932 1.5525837 1.6018666 1.6239446 1.6360999 1.6777971 1.6832458 1.8008389 1.9172378 1.9538587 1.9832309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.08000 0.06000 82 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850148 -3.3843678 -3.3806273 -3.3799868 -3.3766636 -3.3757186 -2.0032178 -2.0032012 -2.0031770 -2.0031592 -2.0031551 -2.0030772 -2.0023077 -2.0022617 -2.0021658 -2.0021151 -1.4596216 -0.3960455 -0.3798830 -0.3615716 -0.2891827 -0.1834866 0.2161531 0.2914915 0.3048531 0.3154368 0.3450480 0.3607219 0.3787130 0.4564350 0.4584222 0.4882466 0.4919505 0.4994776 0.5590590 0.6092247 0.6676319 0.7065436 0.7433384 0.8373912 0.8732778 0.8925716 0.9444400 0.9461905 0.9826188 1.0305547 1.0712636 1.0784456 1.1262152 1.1442423 1.1620141 1.1873409 1.2043504 1.2183629 1.2705279 1.2782523 1.2994846 1.3289433 1.3995814 1.5109534 1.5459832 1.6105102 1.6467142 1.6675680 1.6899637 1.7068942 1.7817154 1.9002077 1.9422494 1.9724431 1.9979605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.10000 0.06000 83 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850410 -3.3841315 -3.3808675 -3.3799666 -3.3766394 -3.3757411 -2.0032259 -2.0032207 -2.0031857 -2.0031589 -2.0031562 -2.0030708 -2.0023218 -2.0022853 -2.0021706 -2.0021300 -1.4592143 -0.3940340 -0.3843643 -0.3636560 -0.2825846 -0.1855575 0.2216302 0.2861401 0.3072439 0.3173317 0.3340197 0.3633935 0.3789501 0.4556825 0.4590661 0.4854357 0.4867931 0.4946775 0.5611705 0.6054686 0.6568360 0.7020249 0.7527642 0.8382176 0.8799719 0.8980519 0.9379143 0.9650367 0.9867278 1.0218535 1.0705975 1.0848278 1.1101188 1.1415142 1.1639687 1.1924168 1.2079809 1.2286084 1.2774617 1.2849209 1.2941649 1.3268517 1.4018570 1.5067430 1.5362690 1.6185005 1.6745347 1.6979323 1.7087304 1.7256201 1.7673527 1.8680861 1.9324947 1.9669000 1.9851371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.12000 0.06000 84 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850705 -3.3838659 -3.3811365 -3.3799439 -3.3766118 -3.3757660 -2.0032329 -2.0032186 -2.0031819 -2.0031555 -2.0031485 -2.0030539 -2.0023189 -2.0022852 -2.0021595 -2.0021281 -1.4587568 -0.3918982 -0.3885405 -0.3660259 -0.2757969 -0.1877488 0.2264629 0.2815715 0.3100680 0.3192115 0.3225877 0.3662679 0.3787958 0.4544456 0.4592524 0.4820789 0.4823922 0.4896458 0.5627245 0.6014728 0.6472965 0.6970278 0.7631741 0.8375971 0.8858847 0.9023076 0.9305736 0.9836754 0.9887980 1.0096639 1.0697188 1.0950606 1.1064316 1.1421266 1.1672262 1.1965861 1.2116474 1.2402654 1.2812741 1.2877667 1.2946990 1.3286339 1.4039106 1.5003008 1.5235538 1.6271080 1.7052913 1.7150690 1.7359068 1.7428506 1.7632711 1.8347928 1.9174741 1.9446994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.14000 0.06000 85 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851034 -3.3835753 -3.3814328 -3.3799191 -3.3765823 -3.3757936 -2.0032553 -2.0032289 -2.0031917 -2.0031562 -2.0031458 -2.0030615 -2.0023260 -2.0022811 -2.0021629 -2.0021223 -1.4582568 -0.3929263 -0.3890881 -0.3686268 -0.2689390 -0.1899768 0.2294854 0.2789833 0.3092108 0.3139638 0.3222428 0.3692793 0.3781266 0.4524885 0.4587262 0.4779376 0.4792051 0.4846029 0.5637804 0.5974119 0.6391180 0.6916514 0.7742110 0.8359707 0.8901351 0.9030406 0.9235343 0.9819142 0.9933488 1.0154905 1.0686523 1.0938999 1.1276424 1.1441894 1.1720795 1.2001760 1.2150439 1.2522963 1.2808348 1.2840379 1.3056090 1.3314788 1.4053560 1.4912024 1.5081565 1.6364988 1.7198864 1.7388968 1.7445816 1.7634849 1.7840593 1.8066624 1.9033586 1.9222302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.16000 0.06000 86 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851377 -3.3832632 -3.3817503 -3.3798923 -3.3765503 -3.3758228 -2.0032715 -2.0032385 -2.0031938 -2.0031603 -2.0031326 -2.0030565 -2.0023007 -2.0022874 -2.0021608 -2.0021197 -1.4577224 -0.3964952 -0.3866225 -0.3714059 -0.2621167 -0.1921553 0.2295938 0.2794852 0.2970617 0.3174937 0.3249461 0.3723682 0.3768881 0.4496290 0.4572932 0.4742112 0.4759726 0.4800168 0.5644222 0.5933758 0.6323699 0.6858281 0.7852390 0.8340919 0.8879095 0.9026801 0.9179007 0.9718392 0.9919207 1.0377125 1.0693396 1.1037672 1.1457433 1.1493185 1.1805469 1.2034976 1.2192868 1.2636914 1.2760171 1.2858944 1.3170461 1.3350320 1.4059827 1.4781273 1.4920231 1.6467854 1.7183839 1.7495175 1.7629634 1.7676369 1.8031574 1.8205589 1.8925991 1.9032394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.18000 0.06000 87 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851744 -3.3829352 -3.3820850 -3.3798645 -3.3765168 -3.3758538 -2.0032871 -2.0032568 -2.0031954 -2.0031627 -2.0031220 -2.0030529 -2.0023042 -2.0022945 -2.0021612 -2.0021171 -1.4571623 -0.3997529 -0.3840096 -0.3743118 -0.2554315 -0.1942030 0.2267571 0.2827235 0.2850381 0.3217245 0.3279109 0.3747146 0.3758061 0.4458731 0.4548601 0.4701372 0.4727975 0.4767320 0.5647155 0.5892508 0.6271274 0.6792476 0.7948774 0.8335818 0.8771758 0.9053553 0.9137488 0.9545870 0.9998666 1.0622139 1.0728592 1.1198998 1.1518750 1.1615505 1.1940984 1.2066432 1.2251927 1.2672165 1.2790904 1.2880852 1.3287458 1.3388609 1.4053935 1.4600055 1.4769540 1.6576227 1.7111470 1.7319206 1.7749549 1.7871626 1.8275857 1.8471435 1.8907437 1.8937069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.20000 0.06000 88 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852119 -3.3825968 -3.3824306 -3.3798355 -3.3764816 -3.3758855 -2.0032979 -2.0032579 -2.0031949 -2.0031605 -2.0031057 -2.0030379 -2.0023052 -2.0023015 -2.0021481 -2.0021131 -1.4565857 -0.4026007 -0.3813799 -0.3772928 -0.2489840 -0.1960451 0.2220271 0.2722763 0.2889774 0.3263759 0.3310733 0.3724875 0.3786848 0.4414220 0.4514807 0.4653011 0.4697888 0.4750531 0.5647287 0.5847476 0.6234212 0.6714186 0.8007133 0.8372119 0.8649450 0.9040342 0.9143149 0.9360628 1.0143539 1.0784740 1.0872402 1.1368773 1.1600658 1.1696044 1.2070772 1.2101692 1.2361360 1.2629988 1.2899265 1.2915347 1.3397786 1.3444594 1.4032345 1.4392707 1.4619551 1.6678765 1.6914369 1.7269876 1.7818118 1.8098901 1.8439393 1.8529911 1.9018563 1.9139816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.22000 0.06000 89 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852499 -3.3827822 -3.3822526 -3.3798064 -3.3764462 -3.3759176 -2.0033081 -2.0032766 -2.0031884 -2.0031656 -2.0030901 -2.0030176 -2.0023173 -2.0022993 -2.0021458 -2.0021104 -1.4560018 -0.4050130 -0.3803215 -0.3787817 -0.2428744 -0.1976188 0.2165414 0.2604382 0.2956199 0.3313429 0.3343958 0.3696161 0.3816359 0.4365546 0.4473329 0.4600847 0.4670464 0.4744029 0.5645139 0.5795850 0.6210253 0.6618032 0.8018742 0.8462309 0.8548697 0.8992541 0.9102803 0.9274866 1.0324257 1.0858491 1.1116113 1.1487401 1.1739569 1.1761262 1.2111572 1.2169528 1.2503468 1.2594048 1.2977707 1.3010957 1.3474086 1.3543520 1.3991328 1.4193361 1.4459043 1.6611789 1.6852410 1.7294836 1.7864447 1.8294607 1.8339978 1.8666030 1.9291685 1.9457370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 903.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.24000 0.06000 90 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852881 -3.3831346 -3.3819091 -3.3797770 -3.3764110 -3.3759494 -2.0033180 -2.0032808 -2.0031781 -2.0031641 -2.0030744 -2.0030176 -2.0023240 -2.0022938 -2.0021419 -2.0021072 -1.4554198 -0.4069826 -0.3833061 -0.3763196 -0.2371996 -0.1988764 0.2110983 0.2491017 0.3024048 0.3363481 0.3379038 0.3665551 0.3843719 0.4315110 0.4426981 0.4548012 0.4646812 0.4743207 0.5640873 0.5736910 0.6193221 0.6500576 0.8007316 0.8483448 0.8586850 0.8942894 0.8957895 0.9332552 1.0523951 1.0944511 1.1346087 1.1560397 1.1803153 1.1925825 1.2129510 1.2222050 1.2540013 1.2637331 1.3097755 1.3122167 1.3548877 1.3643840 1.3921073 1.4056469 1.4289976 1.6391981 1.6962604 1.7347796 1.7892454 1.8158436 1.8546623 1.8788378 1.9629913 1.9722303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.26000 0.06000 91 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853261 -3.3834819 -3.3815720 -3.3797487 -3.3763764 -3.3759818 -2.0033356 -2.0033040 -2.0031881 -2.0031748 -2.0030453 -2.0030047 -2.0023325 -2.0023171 -2.0021456 -2.0021001 -1.4548490 -0.4085157 -0.3862380 -0.3740110 -0.2320482 -0.1997885 0.2062109 0.2383956 0.3087806 0.3405665 0.3418482 0.3639302 0.3867784 0.4264817 0.4378780 0.4496201 0.4627931 0.4745657 0.5632439 0.5673686 0.6174190 0.6362326 0.7995260 0.8462928 0.8707507 0.8832899 0.8907635 0.9419322 1.0728804 1.1040029 1.1551475 1.1616217 1.1849564 1.2056452 1.2144883 1.2258775 1.2557105 1.2658714 1.3187495 1.3302699 1.3616331 1.3714918 1.3815181 1.4062566 1.4127778 1.6188361 1.7087013 1.7413192 1.7874811 1.8063392 1.8698653 1.8952749 1.9692159 1.9888310 1.9943961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.28000 0.06000 92 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853625 -3.3838175 -3.3812459 -3.3797206 -3.3763427 -3.3760126 -2.0033435 -2.0033118 -2.0031886 -2.0031743 -2.0030287 -2.0029965 -2.0023380 -2.0023207 -2.0021443 -2.0020945 -1.4542982 -0.4096311 -0.3890693 -0.3719046 -0.2274937 -0.2003472 0.2022146 0.2284194 0.3143772 0.3437425 0.3450880 0.3631948 0.3887752 0.4216190 0.4331570 0.4446711 0.4614853 0.4750016 0.5591308 0.5636431 0.6143403 0.6209075 0.7993180 0.8485160 0.8699496 0.8804872 0.8950397 0.9517950 1.0927706 1.1142849 1.1666470 1.1724506 1.1894323 1.2088070 1.2151105 1.2284547 1.2613901 1.2654890 1.3258321 1.3436293 1.3682188 1.3697945 1.3829934 1.4009197 1.4200076 1.6013366 1.7215867 1.7474531 1.7792042 1.8055418 1.8759449 1.9116307 1.9441447 1.9797519 1.9937831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.06000 93 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3841374 -3.3809356 -3.3796941 -3.3763105 -3.3760420 -2.0033576 -2.0033217 -2.0031841 -2.0031732 -2.0029974 -2.0029668 -2.0023399 -2.0023203 -2.0021339 -2.0020797 -1.4537758 -0.4103572 -0.3917641 -0.3700306 -0.2235884 -0.2005658 0.1993124 0.2192530 0.3189286 0.3442008 0.3476119 0.3660889 0.3903035 0.4170421 0.4287428 0.4400630 0.4608370 0.4755389 0.5518983 0.5624375 0.6036705 0.6107303 0.8002641 0.8542136 0.8651270 0.8777121 0.9087352 0.9625578 1.1104049 1.1250282 1.1712675 1.1854773 1.1935052 1.2060450 1.2133049 1.2270114 1.2610215 1.2735297 1.3292993 1.3481370 1.3568167 1.3787488 1.3922200 1.4102875 1.4398952 1.5869243 1.7341384 1.7481229 1.7745965 1.8082949 1.8661449 1.9195520 1.9243853 1.9705495 1.9918866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.06000 94 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3844366 -3.3806465 -3.3796689 -3.3762809 -3.3760692 -2.0033747 -2.0033298 -2.0031827 -2.0031700 -2.0029799 -2.0029531 -2.0023455 -2.0023234 -2.0021310 -2.0020733 -1.4532900 -0.4107327 -0.3942926 -0.3684061 -0.2203571 -0.2004788 0.1976012 0.2109639 0.3222550 0.3416306 0.3504471 0.3719215 0.3913741 0.4128602 0.4247619 0.4359040 0.4609205 0.4761161 0.5442420 0.5607756 0.5873164 0.6048752 0.8017004 0.8599195 0.8677911 0.8745412 0.9240293 0.9740313 1.1235048 1.1354748 1.1750975 1.1932334 1.1967153 1.2008720 1.2097437 1.2206454 1.2638581 1.2789816 1.3195740 1.3547411 1.3569122 1.3760871 1.4110946 1.4336005 1.4640293 1.5753989 1.7349189 1.7499597 1.7791863 1.8109203 1.8435465 1.9004185 1.9219764 1.9675785 1.9924063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.06000 95 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847090 -3.3803836 -3.3796463 -3.3762534 -3.3760941 -2.0033799 -2.0033372 -2.0031760 -2.0031690 -2.0029715 -2.0029511 -2.0023614 -2.0023342 -2.0021347 -2.0020837 -1.4528479 -0.4108026 -0.3966305 -0.3670354 -0.2177937 -0.2001380 0.1970717 0.2036075 0.3242612 0.3380869 0.3530603 0.3791513 0.3920792 0.4092038 0.4212371 0.4323397 0.4617648 0.4766840 0.5364784 0.5564129 0.5733784 0.5982887 0.8026060 0.8651172 0.8704516 0.8803583 0.9391247 0.9860916 1.1281880 1.1451264 1.1773860 1.1905146 1.1994310 1.2009294 1.2050351 1.2152368 1.2683300 1.2799158 1.3024345 1.3584959 1.3661932 1.3828707 1.4317792 1.4589510 1.4915712 1.5666333 1.7215862 1.7591298 1.7856113 1.8048162 1.8274861 1.8798646 1.9085859 1.9703631 1.9887688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.06000 96 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854852 -3.3849517 -3.3801502 -3.3796261 -3.3762293 -3.3761164 -2.0033843 -2.0033501 -2.0031755 -2.0031712 -2.0029660 -2.0029485 -2.0023789 -2.0023642 -2.0021492 -2.0021004 -1.4524563 -0.4106164 -0.3987608 -0.3659120 -0.2158582 -0.1996110 0.1971538 0.1976838 0.3249689 0.3344259 0.3553489 0.3867821 0.3925511 0.4063420 0.4181286 0.4295629 0.4633801 0.4772017 0.5287563 0.5448989 0.5668063 0.5915089 0.8024872 0.8673908 0.8748196 0.8953316 0.9531614 0.9985603 1.1209664 1.1539990 1.1760263 1.1865808 1.1969352 1.2008668 1.2049222 1.2145267 1.2683146 1.2770491 1.2896213 1.3567412 1.3812036 1.3992702 1.4527628 1.4834105 1.5217843 1.5604725 1.7061940 1.7565544 1.7841997 1.7958343 1.8266097 1.8647566 1.8909729 1.9662838 1.9819124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.06000 97 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855078 -3.3851600 -3.3799490 -3.3796075 -3.3762082 -3.3761355 -2.0033919 -2.0033452 -2.0031739 -2.0031685 -2.0029473 -2.0029241 -2.0023817 -2.0023529 -2.0021278 -2.0020942 -1.4521207 -0.4102230 -0.4006740 -0.3650209 -0.2144779 -0.1989775 0.1918479 0.1990055 0.3245519 0.3310357 0.3572741 0.3927606 0.3935426 0.4051589 0.4154038 0.4279884 0.4657396 0.4776287 0.5211794 0.5294278 0.5647580 0.5851643 0.8015982 0.8650636 0.8878112 0.9127259 0.9652046 1.0112525 1.1048988 1.1622226 1.1692411 1.1824884 1.1930287 1.2029793 1.2082432 1.2158441 1.2579165 1.2698995 1.2909188 1.3550557 1.4004577 1.4184788 1.4732498 1.5051815 1.5534719 1.5574067 1.6905779 1.7327923 1.7826055 1.7950665 1.8206034 1.8642991 1.8752107 1.9503901 1.9832237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.06000 98 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855260 -3.3853308 -3.3797861 -3.3795932 -3.3761912 -3.3761515 -2.0034106 -2.0033490 -2.0031852 -2.0031734 -2.0029191 -2.0029160 -2.0023869 -2.0023843 -2.0021316 -2.0020867 -1.4518463 -0.4096680 -0.4023711 -0.3643428 -0.2135568 -0.1983269 0.1875217 0.2009046 0.3233685 0.3280981 0.3588145 0.3931927 0.3960895 0.4074626 0.4131093 0.4286190 0.4687441 0.4778761 0.5127691 0.5147578 0.5638573 0.5797287 0.8004226 0.8630997 0.9034252 0.9318026 0.9739358 1.0237970 1.0848155 1.1581379 1.1680842 1.1769677 1.1918084 1.2064806 1.2109988 1.2170370 1.2421601 1.2655934 1.2952988 1.3539361 1.4226557 1.4377241 1.4917078 1.5219734 1.5572660 1.5862453 1.6762372 1.7033945 1.7756271 1.7915733 1.8117363 1.8542838 1.8814396 1.9392620 1.9860025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.42000 0.06000 99 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855403 -3.3854616 -3.3796602 -3.3795823 -3.3761787 -3.3761636 -2.0034292 -2.0033529 -2.0031907 -2.0031780 -2.0029144 -2.0029080 -2.0024000 -2.0023740 -2.0021311 -2.0020911 -1.4516370 -0.4089858 -0.4038614 -0.3638571 -0.2129884 -0.1977468 0.1842593 0.2029138 0.3219192 0.3256962 0.3599645 0.3934992 0.3957400 0.4099627 0.4119816 0.4331082 0.4722416 0.4777021 0.4982817 0.5075239 0.5633577 0.5755091 0.7993203 0.8616032 0.9203830 0.9519294 0.9780012 1.0352743 1.0637623 1.1457421 1.1660916 1.1788603 1.1919439 1.2097490 1.2130053 1.2174538 1.2274456 1.2627401 1.2990992 1.3533197 1.4461253 1.4558603 1.5058543 1.5318250 1.5618066 1.6174105 1.6655543 1.6745277 1.7633622 1.7830832 1.8091939 1.8318404 1.9013331 1.9384770 1.9860230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.06000 100 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855499 -3.3855490 -3.3795746 -3.3795740 -3.3761718 -3.3761695 -2.0034286 -2.0033492 -2.0031890 -2.0031768 -2.0029015 -2.0028869 -2.0023931 -2.0023547 -2.0021290 -2.0020788 -1.4514957 -0.4081974 -0.4051633 -0.3635450 -0.2126735 -0.1973130 0.1820762 0.2045921 0.3206828 0.3239390 0.3607286 0.3937487 0.3949989 0.4092254 0.4127700 0.4415325 0.4753555 0.4760298 0.4860797 0.5017739 0.5630728 0.5726596 0.7985005 0.8605988 0.9374854 0.9703465 0.9784983 1.0371722 1.0504045 1.1343124 1.1634323 1.1838771 1.1918142 1.2103820 1.2138632 1.2164323 1.2190915 1.2610267 1.3017708 1.3530805 1.4655012 1.4745353 1.5133755 1.5334219 1.5709513 1.6438398 1.6460469 1.6632505 1.7526263 1.7746845 1.8064983 1.8096213 1.9240645 1.9447441 1.9806772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.06000 101 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855932 -3.3855545 -3.3795704 -3.3795320 -3.3761760 -3.3761650 -2.0034465 -2.0033507 -2.0031798 -2.0031769 -2.0028984 -2.0028782 -2.0023896 -2.0023553 -2.0021279 -2.0020813 -1.4514246 -0.4073074 -0.4063023 -0.3633927 -0.2125365 -0.1970811 0.1809820 0.2055482 0.3199827 0.3229969 0.3611070 0.3938873 0.3945530 0.4085472 0.4130760 0.4515476 0.4671715 0.4785518 0.4818347 0.4980188 0.5629424 0.5712270 0.7980681 0.8600942 0.9531969 0.9665307 0.9951604 1.0183187 1.0545872 1.1270589 1.1626383 1.1874069 1.1914799 1.2045609 1.2143662 1.2167150 1.2182143 1.2601983 1.3031185 1.3529805 1.4746797 1.4929703 1.5162489 1.5259214 1.5839455 1.6241422 1.6599362 1.6642776 1.7491366 1.7699526 1.7861593 1.8100101 1.9456096 1.9520690 1.9681933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.06000 102 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849940 -3.3849463 -3.3800417 -3.3799934 -3.3767291 -3.3756587 -2.0032456 -2.0031624 -2.0031591 -2.0031471 -2.0031311 -2.0030829 -2.0022545 -2.0022447 -2.0021666 -2.0021038 -1.4607036 -0.4015016 -0.3604142 -0.3579884 -0.3118121 -0.1774633 0.1984680 0.2983328 0.3097190 0.3116906 0.3524593 0.3753393 0.3781636 0.4546609 0.4578481 0.4961252 0.5138728 0.5156865 0.5437781 0.6197844 0.7122499 0.7193718 0.7263321 0.8012902 0.8536382 0.8843230 0.8996890 0.9586397 0.9696704 0.9786802 1.1124219 1.1319465 1.1469966 1.1571238 1.1817473 1.1912976 1.1926501 1.1972576 1.2384099 1.2456259 1.2902845 1.3908142 1.4071989 1.4855461 1.5442754 1.5681256 1.5796746 1.5933313 1.6068858 1.6533360 1.8698210 1.9104172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.571 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.00000 0.08000 103 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849211 -3.3849149 -3.3800761 -3.3800700 -3.3767172 -3.3756708 -2.0032620 -2.0031894 -2.0031661 -2.0031650 -2.0031495 -2.0030747 -2.0022851 -2.0022508 -2.0021736 -2.0021354 -1.4604987 -0.4006258 -0.3664507 -0.3573054 -0.3062572 -0.1788694 0.2022965 0.2989790 0.3072032 0.3111980 0.3542663 0.3712729 0.3765525 0.4556074 0.4575731 0.4945748 0.5096792 0.5099183 0.5494615 0.6176126 0.7052384 0.7183695 0.7188133 0.8183040 0.8551330 0.8858815 0.9056685 0.9610491 0.9790301 0.9825912 1.0938925 1.1374291 1.1482925 1.1506517 1.1578141 1.1889257 1.1914322 1.2020483 1.2476258 1.2580102 1.2951213 1.3777335 1.3882384 1.5029488 1.5627002 1.5728716 1.5852471 1.6065856 1.6295799 1.6607225 1.8419288 1.9117427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 810.316 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.02000 0.08000 104 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849297 -3.3848109 -3.3801808 -3.3800633 -3.3767060 -3.3756810 -2.0032489 -2.0031926 -2.0031728 -2.0031632 -2.0031548 -2.0030678 -2.0022847 -2.0022480 -2.0021735 -2.0021358 -1.4603162 -0.3996922 -0.3705109 -0.3574470 -0.3021378 -0.1799389 0.2054504 0.2993461 0.3047563 0.3115635 0.3558166 0.3663665 0.3763428 0.4562187 0.4574468 0.4931940 0.5047933 0.5074003 0.5531979 0.6150606 0.6989978 0.7136820 0.7218173 0.8278558 0.8570911 0.8852703 0.9148430 0.9599530 0.9782455 0.9955570 1.0845923 1.1238598 1.1443025 1.1488885 1.1617044 1.1815306 1.1934990 1.2065307 1.2529293 1.2649931 1.2980681 1.3613026 1.3860864 1.5122822 1.5669209 1.5820629 1.5967640 1.6140523 1.6495910 1.6670097 1.8240614 1.9139869 1.9882738 1.9942874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.04000 0.08000 105 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849455 -3.3846631 -3.3803290 -3.3800503 -3.3766897 -3.3756947 -2.0032358 -2.0031891 -2.0031647 -2.0031555 -2.0031391 -2.0030807 -2.0022690 -2.0022538 -2.0021472 -2.0021245 -1.4600651 -0.3984129 -0.3749512 -0.3582270 -0.2969960 -0.1813759 0.2096543 0.2978096 0.3033083 0.3125394 0.3577843 0.3590514 0.3767285 0.4565388 0.4577004 0.4913179 0.4993978 0.5041904 0.5568177 0.6117674 0.6885154 0.7104047 0.7277941 0.8350371 0.8613186 0.8869872 0.9275896 0.9564657 0.9779782 1.0121030 1.0763843 1.1008972 1.1425609 1.1489109 1.1614861 1.1777542 1.1980599 1.2117542 1.2594995 1.2716369 1.3005383 1.3448524 1.3876096 1.5170221 1.5645901 1.5946537 1.6179313 1.6259823 1.6740652 1.6757020 1.8043593 1.9170738 1.9622777 1.9821315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.06000 0.08000 106 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849658 -3.3844783 -3.3805166 -3.3800340 -3.3766707 -3.3757125 -2.0032235 -2.0031988 -2.0031721 -2.0031632 -2.0031548 -2.0030806 -2.0022910 -2.0022593 -2.0021602 -2.0021167 -1.4597495 -0.3968178 -0.3795327 -0.3595324 -0.2911506 -0.1831234 0.2146569 0.2934046 0.3043410 0.3139206 0.3499290 0.3601404 0.3772197 0.4562368 0.4584724 0.4890058 0.4939430 0.5003390 0.5599481 0.6079274 0.6772414 0.7068011 0.7357041 0.8389284 0.8671993 0.8913803 0.9432618 0.9513452 0.9794636 1.0274055 1.0688519 1.0817037 1.1353663 1.1485604 1.1540118 1.1824975 1.2041604 1.2178471 1.2667268 1.2769478 1.3009024 1.3336089 1.3896033 1.5172307 1.5591436 1.6065171 1.6364692 1.6524291 1.6864388 1.6983416 1.7857235 1.9108254 1.9409012 1.9720982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.08000 0.08000 107 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849895 -3.3842571 -3.3807395 -3.3800147 -3.3766475 -3.3757328 -2.0032182 -2.0032006 -2.0031651 -2.0031599 -2.0031447 -2.0030712 -2.0023066 -2.0022651 -2.0021665 -2.0021148 -1.4593748 -0.3949534 -0.3840677 -0.3612671 -0.2848397 -0.1851124 0.2200681 0.2881679 0.3063343 0.3156402 0.3395420 0.3627371 0.3775920 0.4556001 0.4592257 0.4863325 0.4886552 0.4960269 0.5624601 0.6037554 0.6663875 0.7025647 0.7449977 0.8407376 0.8732268 0.8971852 0.9449530 0.9612376 0.9828122 1.0296140 1.0637174 1.0784818 1.1193159 1.1477164 1.1541850 1.1878078 1.2103746 1.2261730 1.2742098 1.2825022 1.2972517 1.3293189 1.3923049 1.5141280 1.5506945 1.6162941 1.6599392 1.6843592 1.7003278 1.7190502 1.7711431 1.8844264 1.9299581 1.9710049 1.9897523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.18000 0.10000 0.08000 108 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850174 -3.3840058 -3.3809956 -3.3799929 -3.3766222 -3.3757568 -2.0032297 -2.0032161 -2.0031812 -2.0031586 -2.0031449 -2.0030675 -2.0023215 -2.0022745 -2.0021717 -2.0021186 -1.4589472 -0.3929501 -0.3883379 -0.3633534 -0.2782409 -0.1872653 0.2252545 0.2831921 0.3088387 0.3175974 0.3283253 0.3655437 0.3776712 0.4545622 0.4596416 0.4833786 0.4836809 0.4914148 0.5643246 0.5994732 0.6563835 0.6978054 0.7552549 0.8412933 0.8789453 0.9023131 0.9377016 0.9799757 0.9860572 1.0181300 1.0627605 1.0912178 1.1035269 1.1480819 1.1572340 1.1920823 1.2153080 1.2364989 1.2792010 1.2893081 1.2916446 1.3293892 1.3949482 1.5082039 1.5389396 1.6248383 1.6881400 1.7076484 1.7238000 1.7342652 1.7649052 1.8523493 1.9164319 1.9560968 1.9961169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 675.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.12000 0.08000 109 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850489 -3.3837272 -3.3812777 -3.3799688 -3.3765933 -3.3757832 -2.0032387 -2.0032225 -2.0031764 -2.0031590 -2.0031377 -2.0030652 -2.0023244 -2.0022476 -2.0021714 -2.0021091 -1.4584739 -0.3931444 -0.3899567 -0.3657248 -0.2714928 -0.1894978 0.2292125 0.2795828 0.3113675 0.3161841 0.3206268 0.3685264 0.3773278 0.4529324 0.4594652 0.4791797 0.4802404 0.4867322 0.5655929 0.5953036 0.6474191 0.6926705 0.7660607 0.8408829 0.8840523 0.9046425 0.9304072 0.9833340 0.9946196 1.0151930 1.0615701 1.0916724 1.1136298 1.1498015 1.1626745 1.1960222 1.2198187 1.2478290 1.2818019 1.2849238 1.2998214 1.3321075 1.3975615 1.4996048 1.5242465 1.6336441 1.7120628 1.7231479 1.7405867 1.7625893 1.7688698 1.8220610 1.9027276 1.9338531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 943.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.22000 0.14000 0.08000 110 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850825 -3.3834255 -3.3815854 -3.3799430 -3.3765627 -3.3758116 -2.0032656 -2.0032387 -2.0031897 -2.0031612 -2.0031362 -2.0030577 -2.0022968 -2.0022746 -2.0021583 -2.0021184 -1.4579625 -0.3967234 -0.3877178 -0.3683223 -0.2647135 -0.1917257 0.2306891 0.2786154 0.3033259 0.3158032 0.3228944 0.3715965 0.3764632 0.4504902 0.4584562 0.4751833 0.4770052 0.4822654 0.5663393 0.5913879 0.6396071 0.6871804 0.7768276 0.8399369 0.8867976 0.9027081 0.9247757 0.9772319 0.9926732 1.0324771 1.0603274 1.0961275 1.1317584 1.1524231 1.1714868 1.1996536 1.2243597 1.2588393 1.2781603 1.2848500 1.3100942 1.3355341 1.3997451 1.4877337 1.5074950 1.6428197 1.7136769 1.7514423 1.7528700 1.7702493 1.7987250 1.8047741 1.8917141 1.9131921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.16000 0.08000 111 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851183 -3.3831050 -3.3819125 -3.3799165 -3.3765300 -3.3758419 -2.0032826 -2.0032592 -2.0031925 -2.0031644 -2.0031299 -2.0030638 -2.0023038 -2.0022916 -2.0021625 -2.0021185 -1.4574216 -0.4001427 -0.3851693 -0.3710907 -0.2580108 -0.1938640 0.2290592 0.2808184 0.2912590 0.3196149 0.3257308 0.3743332 0.3753988 0.4471448 0.4564679 0.4713618 0.4737793 0.4785494 0.5666460 0.5876849 0.6330659 0.6811411 0.7865902 0.8394852 0.8817338 0.9022677 0.9206884 0.9648410 0.9937434 1.0555193 1.0617580 1.1100299 1.1454560 1.1558100 1.1851507 1.2029902 1.2300039 1.2659168 1.2763726 1.2867710 1.3209604 1.3395097 1.4012308 1.4718384 1.4903552 1.6523780 1.7109867 1.7427861 1.7720271 1.7829560 1.8116509 1.8332705 1.8861300 1.8982808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.18000 0.08000 112 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851548 -3.3827705 -3.3822532 -3.3798881 -3.3764958 -3.3758732 -2.0032936 -2.0032747 -2.0031952 -2.0031633 -2.0031136 -2.0030422 -2.0023137 -2.0022981 -2.0021632 -2.0021157 -1.4568599 -0.4031760 -0.3825599 -0.3739767 -0.2514880 -0.1958340 0.2250059 0.2784050 0.2864348 0.3239255 0.3288213 0.3728221 0.3779910 0.4430150 0.4534881 0.4671626 0.4706813 0.4761097 0.5665921 0.5839327 0.6279316 0.6741456 0.7938604 0.8413027 0.8706320 0.9049361 0.9173994 0.9471352 1.0040609 1.0661675 1.0796312 1.1285152 1.1546468 1.1604311 1.2002337 1.2064847 1.2388853 1.2633054 1.2845272 1.2894145 1.3319498 1.3446712 1.4017815 1.4524841 1.4735887 1.6618801 1.7019005 1.7274555 1.7832349 1.8036283 1.8324337 1.8483487 1.8928759 1.9013778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 758.462 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.20000 0.08000 113 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851928 -3.3826024 -3.3824288 -3.3798593 -3.3764603 -3.3759051 -2.0033028 -2.0032812 -2.0031913 -2.0031610 -2.0030955 -2.0030371 -2.0023222 -2.0023099 -2.0021547 -2.0021123 -1.4562865 -0.4057790 -0.3799759 -0.3769257 -0.2452471 -0.1975677 0.2197350 0.2667210 0.2925683 0.3285649 0.3321277 0.3702921 0.3809991 0.4383408 0.4496537 0.4624748 0.4678137 0.4748746 0.5662361 0.5797313 0.6242283 0.6656503 0.7974621 0.8469199 0.8597715 0.9047792 0.9151425 0.9319925 1.0198013 1.0726826 1.1035534 1.1466994 1.1615247 1.1678846 1.2080739 1.2130839 1.2508160 1.2594321 1.2934896 1.2948279 1.3421170 1.3517520 1.4008803 1.4324451 1.4564268 1.6675645 1.6852602 1.7255320 1.7898160 1.8246717 1.8353229 1.8549215 1.9142084 1.9266003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.22000 0.08000 114 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852308 -3.3829551 -3.3820839 -3.3798298 -3.3764249 -3.3759372 -2.0033133 -2.0032861 -2.0031797 -2.0031648 -2.0030809 -2.0030197 -2.0023203 -2.0023106 -2.0021467 -2.0021091 -1.4557105 -0.4079337 -0.3799335 -0.3774390 -0.2393868 -0.1990096 0.2141996 0.2552741 0.2993518 0.3333100 0.3356839 0.3674288 0.3838370 0.4333978 0.4452049 0.4575421 0.4652868 0.4744233 0.5655993 0.5747982 0.6216582 0.6552030 0.7981439 0.8509880 0.8567283 0.9012964 0.9042737 0.9317804 1.0385007 1.0809078 1.1263708 1.1585397 1.1674932 1.1817443 1.2107905 1.2201677 1.2522312 1.2657462 1.3023459 1.3047540 1.3506861 1.3610921 1.3979282 1.4159826 1.4386862 1.6526440 1.6873776 1.7293359 1.7936115 1.8232821 1.8430369 1.8701067 1.9427083 1.9555551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.24000 0.08000 115 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852688 -3.3833052 -3.3817429 -3.3798005 -3.3763899 -3.3759696 -2.0033246 -2.0032962 -2.0031801 -2.0031701 -2.0030493 -2.0029983 -2.0023265 -2.0023111 -2.0021451 -2.0021019 -1.4551411 -0.4096376 -0.3828816 -0.3750803 -0.2339995 -0.2001221 0.2090193 0.2443758 0.3059650 0.3376272 0.3396384 0.3646447 0.3863786 0.4283913 0.4404432 0.4525720 0.4632137 0.4744346 0.5644965 0.5692723 0.6195147 0.6426627 0.7978067 0.8469595 0.8669423 0.8904553 0.8977144 0.9396965 1.0585870 1.0904098 1.1471848 1.1651783 1.1730443 1.1977417 1.2128653 1.2244743 1.2502847 1.2704798 1.3102418 1.3210212 1.3567689 1.3716410 1.3910664 1.4101981 1.4217443 1.6319472 1.6971010 1.7353023 1.7926183 1.8139553 1.8566631 1.8888139 1.9633835 1.9796802 1.9884597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.08000 116 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853059 -3.3836475 -3.3814106 -3.3797722 -3.3763559 -3.3760011 -2.0033391 -2.0033143 -2.0031905 -2.0031757 -2.0030356 -2.0029941 -2.0023362 -2.0023183 -2.0021435 -2.0020980 -1.4545872 -0.4109012 -0.3857777 -0.3728988 -0.2291653 -0.2008879 0.2045947 0.2341489 0.3119612 0.3411537 0.3434548 0.3628758 0.3885237 0.4234964 0.4356602 0.4477212 0.4616891 0.4747192 0.5610381 0.5651737 0.6168475 0.6283621 0.7978807 0.8469086 0.8723606 0.8827078 0.8967458 0.9498878 1.0787042 1.1010503 1.1649782 1.1699494 1.1781971 1.2060547 1.2149734 1.2268359 1.2530431 1.2698494 1.3166486 1.3365278 1.3622824 1.3762301 1.3882945 1.4083233 1.4181200 1.6131274 1.7077951 1.7420213 1.7838767 1.8126653 1.8643384 1.9057632 1.9534162 1.9799632 1.9803991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1074.981 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.28000 0.08000 117 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853411 -3.3839766 -3.3810916 -3.3797437 -3.3763230 -3.3760312 -2.0033549 -2.0033102 -2.0031853 -2.0031724 -2.0030016 -2.0029662 -2.0023349 -2.0023028 -2.0021328 -2.0020816 -1.4540573 -0.4117447 -0.3885784 -0.3709373 -0.2249461 -0.2013101 0.2011812 0.2246864 0.3170338 0.3433854 0.3459619 0.3638479 0.3902014 0.4188488 0.4310970 0.4431191 0.4608101 0.4751687 0.5544250 0.5634191 0.6112050 0.6146620 0.7990123 0.8507630 0.8673524 0.8821293 0.9037089 0.9613812 1.0974405 1.1127664 1.1742033 1.1785302 1.1840285 1.2056709 1.2141968 1.2273572 1.2606165 1.2678420 1.3224149 1.3419231 1.3617956 1.3765660 1.3988984 1.4089706 1.4344167 1.5971190 1.7188814 1.7470584 1.7742479 1.8148021 1.8607497 1.9154320 1.9335475 1.9685830 1.9845108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.08000 118 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853746 -3.3842867 -3.3807915 -3.3797178 -3.3762918 -3.3760595 -2.0033725 -2.0033175 -2.0031804 -2.0031720 -2.0029904 -2.0029621 -2.0023397 -2.0023053 -2.0021327 -2.0020762 -1.4535596 -0.4121988 -0.3912539 -0.3692188 -0.2213814 -0.2014123 0.1989201 0.2160620 0.3209618 0.3423907 0.3484956 0.3681698 0.3913854 0.4145695 0.4269172 0.4388981 0.4606448 0.4756890 0.5470618 0.5614638 0.5962938 0.6085352 0.8010585 0.8565999 0.8654944 0.8797790 0.9158108 0.9737887 1.1130434 1.1246698 1.1773572 1.1859649 1.1908295 1.2011317 1.2106086 1.2231780 1.2649527 1.2708027 1.3226850 1.3455913 1.3520657 1.3839808 1.4089005 1.4292726 1.4564742 1.5841194 1.7281932 1.7452809 1.7725471 1.8150732 1.8450873 1.9131247 1.9178128 1.9611967 1.9926353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.32000 0.08000 119 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845720 -3.3805149 -3.3796937 -3.3762629 -3.3760858 -2.0033757 -2.0033302 -2.0031757 -2.0031688 -2.0029744 -2.0029531 -2.0023538 -2.0023092 -2.0021334 -2.0020755 -1.4531015 -0.4123016 -0.3937795 -0.3677532 -0.2184833 -0.2012337 0.1978498 0.2083365 0.3236044 0.3394432 0.3511597 0.3744553 0.3921420 0.4107929 0.4231936 0.4351938 0.4612347 0.4762269 0.5394646 0.5577925 0.5818853 0.6021936 0.8031479 0.8605997 0.8717268 0.8785494 0.9289859 0.9867612 1.1237688 1.1349514 1.1787360 1.1884619 1.1932289 1.1993361 1.2065419 1.2169200 1.2659490 1.2759780 1.3095357 1.3529578 1.3566318 1.3854421 1.4277777 1.4530522 1.4827296 1.5741310 1.7257541 1.7463323 1.7776022 1.8030545 1.8356480 1.8942707 1.9059641 1.9635344 1.9980772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.34000 0.08000 120 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854339 -3.3848303 -3.3802666 -3.3796722 -3.3762373 -3.3761094 -2.0033810 -2.0033368 -2.0031749 -2.0031678 -2.0029696 -2.0029519 -2.0023759 -2.0023487 -2.0021415 -2.0020937 -1.4526901 -0.4120968 -0.3961381 -0.3665380 -0.2162351 -0.2008289 0.1978945 0.2015701 0.3249069 0.3359989 0.3535823 0.3814709 0.3925928 0.4077316 0.4199138 0.4321756 0.4625768 0.4767300 0.5318218 0.5494164 0.5722376 0.5953392 0.8042977 0.8666835 0.8725716 0.8887872 0.9419530 0.9998672 1.1244269 1.1436864 1.1763567 1.1862526 1.1959651 1.1991580 1.2029824 1.2132518 1.2645655 1.2801624 1.2926996 1.3595377 1.3686695 1.3919107 1.4482879 1.4766241 1.5123023 1.5671124 1.7124897 1.7499797 1.7768433 1.7890954 1.8352345 1.8767541 1.8897250 1.9683079 1.9928271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.08000 121 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854581 -3.3850561 -3.3800485 -3.3796527 -3.3762149 -3.3761298 -2.0033903 -2.0033365 -2.0031728 -2.0031669 -2.0029426 -2.0029386 -2.0023693 -2.0023465 -2.0021357 -2.0020855 -1.4523312 -0.4116301 -0.3983188 -0.3655608 -0.2145857 -0.2002648 0.1957220 0.1989642 0.3249550 0.3326580 0.3556761 0.3881315 0.3928935 0.4058978 0.4170385 0.4301472 0.4646487 0.4771490 0.5242533 0.5360462 0.5680647 0.5886048 0.8042787 0.8694889 0.8781260 0.9049643 0.9539858 1.0125578 1.1130838 1.1530113 1.1693597 1.1843405 1.1962443 1.2000841 1.2018251 1.2139181 1.2604870 1.2725646 1.2890522 1.3620571 1.3854013 1.4056515 1.4683027 1.4982123 1.5440033 1.5634232 1.6972427 1.7347244 1.7731355 1.7905403 1.8302195 1.8669842 1.8773676 1.9652120 1.9826547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.08000 122 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854779 -3.3852460 -3.3798656 -3.3796367 -3.3761960 -3.3761475 -2.0034009 -2.0033457 -2.0031764 -2.0031689 -2.0029198 -2.0029176 -2.0023737 -2.0023541 -2.0021364 -2.0020855 -1.4520302 -0.4109471 -0.4003191 -0.3648032 -0.2134534 -0.1996247 0.1909608 0.2006421 0.3240309 0.3296773 0.3574055 0.3925028 0.3932535 0.4063785 0.4145610 0.4297326 0.4673722 0.4773931 0.5166342 0.5213688 0.5662545 0.5825559 0.8035244 0.8675996 0.8918855 0.9233162 0.9642277 1.0239404 1.0954958 1.1582778 1.1621202 1.1791059 1.1946671 1.2033520 1.2045602 1.2153256 1.2509081 1.2623926 1.2936302 1.3623663 1.4057456 1.4229402 1.4859661 1.5158986 1.5630545 1.5771236 1.6822020 1.7083934 1.7718401 1.7924093 1.8174055 1.8574316 1.8805651 1.9499157 1.9825958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.08000 123 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854945 -3.3853971 -3.3797217 -3.3796240 -3.3761813 -3.3761615 -2.0034267 -2.0033501 -2.0031862 -2.0031728 -2.0029168 -2.0029102 -2.0023923 -2.0023757 -2.0021395 -2.0020875 -1.4517915 -0.4100877 -0.4021439 -0.3642438 -0.2127326 -0.1990010 0.1872237 0.2026453 0.3226271 0.3271254 0.3587551 0.3932317 0.3939626 0.4088986 0.4126660 0.4321087 0.4706196 0.4772673 0.5054597 0.5109584 0.5652906 0.5775957 0.8025396 0.8659446 0.9079021 0.9428598 0.9715183 1.0328766 1.0761092 1.1468480 1.1668567 1.1749863 1.1937920 1.2063155 1.2076292 1.2160593 1.2366140 1.2584648 1.2978059 1.3620607 1.4283191 1.4409055 1.4991201 1.5276782 1.5676143 1.6091541 1.6692835 1.6818943 1.7637516 1.7927144 1.8061644 1.8424557 1.8942769 1.9392497 1.9842243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 939.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.42000 0.08000 124 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855067 -3.3855063 -3.3796151 -3.3796149 -3.3761715 -3.3761703 -2.0034194 -2.0033525 -2.0031841 -2.0031723 -2.0029111 -2.0029082 -2.0023924 -2.0023590 -2.0021397 -2.0020874 -1.4516186 -0.4090830 -0.4038028 -0.3638616 -0.2123142 -0.1984817 0.1845433 0.2045331 0.3212769 0.3250644 0.3597189 0.3933789 0.3937439 0.4097882 0.4123269 0.4382184 0.4740701 0.4760528 0.4926977 0.5045957 0.5647361 0.5739611 0.8016652 0.8647270 0.9248319 0.9613460 0.9757398 1.0368861 1.0585807 1.1360772 1.1658159 1.1789237 1.1930139 1.2077157 1.2106367 1.2165851 1.2239010 1.2564183 1.3008972 1.3619004 1.4503881 1.4590239 1.5061051 1.5318285 1.5760590 1.6378550 1.6534946 1.6658168 1.7544057 1.7856162 1.8047602 1.8210602 1.9124158 1.9385534 1.9821825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.08000 125 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855723 -3.3855135 -3.3796090 -3.3795512 -3.3761778 -3.3761630 -2.0034249 -2.0033446 -2.0031825 -2.0031689 -2.0029019 -2.0028853 -2.0023906 -2.0023541 -2.0021289 -2.0020774 -1.4515138 -0.4079551 -0.4053080 -0.3636397 -0.2121045 -0.1981391 0.1829302 0.2058818 0.3203503 0.3236733 0.3602985 0.3931203 0.3937175 0.4091032 0.4128488 0.4471148 0.4704815 0.4774455 0.4849460 0.4998122 0.5644382 0.5717640 0.8010831 0.8639860 0.9413342 0.9653319 0.9881891 1.0280245 1.0515323 1.1284837 1.1652652 1.1840249 1.1918450 1.2056406 1.2125949 1.2164604 1.2169286 1.2554949 1.3027947 1.3618175 1.4655893 1.4782790 1.5081764 1.5268205 1.5880702 1.6310827 1.6585551 1.6651980 1.7511495 1.7785498 1.7970828 1.8062481 1.9320201 1.9438477 1.9737315 1.9927667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.08000 126 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855950 -3.3855165 -3.3796073 -3.3795301 -3.3761799 -3.3761611 -2.0034353 -2.0033454 -2.0031822 -2.0031708 -2.0029177 -2.0028974 -2.0023967 -2.0023607 -2.0021371 -2.0020838 -1.4514787 -0.4068542 -0.4065325 -0.3635671 -0.2120419 -0.1980198 0.1823917 0.2063712 0.3200250 0.3231749 0.3604896 0.3929571 0.3937592 0.4087882 0.4129967 0.4543318 0.4636587 0.4788787 0.4832552 0.4978310 0.5643418 0.5710251 0.8008805 0.8637369 0.9543193 0.9572687 1.0031443 1.0141968 1.0513006 1.1256806 1.1653876 1.1864177 1.1910284 1.2028197 1.2131481 1.2156340 1.2163282 1.2550286 1.3034226 1.3617687 1.4708292 1.4893670 1.5092259 1.5195896 1.5980785 1.6175884 1.6659441 1.6660160 1.7543983 1.7759826 1.7831274 1.8068002 1.9442823 1.9480385 1.9641475 1.9880011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.685 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.08000 127 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849820 -3.3849108 -3.3800786 -3.3800067 -3.3767236 -3.3756640 -2.0032456 -2.0031719 -2.0031619 -2.0031520 -2.0031328 -2.0030858 -2.0022585 -2.0022530 -2.0021687 -2.0021067 -1.4606094 -0.4011936 -0.3631116 -0.3578711 -0.3089701 -0.1782096 0.2003478 0.2985628 0.3083420 0.3116372 0.3532709 0.3731196 0.3778423 0.4551701 0.4577037 0.4954256 0.5113292 0.5136087 0.5463681 0.6192397 0.7060540 0.7176898 0.7252532 0.8098022 0.8544688 0.8871837 0.9006608 0.9588239 0.9750200 0.9808605 1.1035011 1.1327007 1.1494133 1.1515564 1.1718998 1.1886596 1.1936832 1.1993986 1.2432337 1.2524253 1.2929501 1.3812103 1.4025639 1.4917954 1.5520260 1.5714942 1.5836519 1.5985151 1.6188498 1.6571591 1.8545794 1.9116933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.228 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.08000 128 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850035 -3.3849078 -3.3800803 -3.3799846 -3.3767258 -3.3756616 -2.0032517 -2.0031630 -2.0031499 -2.0031416 -2.0031312 -2.0030899 -2.0022746 -2.0022512 -2.0021668 -2.0021119 -1.4606465 -0.4013841 -0.3614210 -0.3585857 -0.3099241 -0.1779868 0.1996887 0.2984095 0.3085286 0.3120185 0.3529235 0.3733995 0.3786177 0.4550136 0.4577533 0.4957145 0.5118453 0.5151185 0.5451013 0.6198001 0.7057944 0.7176174 0.7283031 0.8062905 0.8543203 0.8876471 0.8993566 0.9568327 0.9736267 0.9812214 1.1088606 1.1279647 1.1496141 1.1513539 1.1827150 1.1890840 1.1893052 1.1997335 1.2409108 1.2504019 1.2921252 1.3813665 1.4106854 1.4859340 1.5474663 1.5717861 1.5849131 1.5928289 1.6161995 1.6559696 1.8590910 1.9122204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.00000 0.10000 129 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848796 -3.3848703 -3.3801215 -3.3801130 -3.3767068 -3.3756798 -2.0032530 -2.0031799 -2.0031653 -2.0031607 -2.0031431 -2.0030668 -2.0022867 -2.0022509 -2.0021673 -2.0021278 -1.4603350 -0.3999946 -0.3703861 -0.3570681 -0.3022089 -0.1800871 0.2054243 0.2988392 0.3055636 0.3110830 0.3557004 0.3675953 0.3757292 0.4561781 0.4575031 0.4933193 0.5060246 0.5068173 0.5532930 0.6151006 0.7008494 0.7152476 0.7173910 0.8276905 0.8551676 0.8867809 0.9154763 0.9606625 0.9801730 0.9917438 1.0838723 1.1319042 1.1387797 1.1490819 1.1586689 1.1855041 1.1906245 1.2084474 1.2527412 1.2645305 1.2983489 1.3684955 1.3801188 1.5101968 1.5762631 1.5771655 1.5929816 1.6149443 1.6464645 1.6674095 1.8228982 1.9139249 1.9858968 1.9928303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 778.768 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.02000 0.10000 130 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848886 -3.3847470 -3.3802457 -3.3801060 -3.3766934 -3.3756919 -2.0032421 -2.0031858 -2.0031671 -2.0031535 -2.0031487 -2.0030667 -2.0022769 -2.0022422 -2.0021676 -2.0021291 -1.4601214 -0.3988931 -0.3747516 -0.3571588 -0.2977977 -0.1813533 0.2090748 0.2979878 0.3041136 0.3114726 0.3575150 0.3620240 0.3753159 0.4562788 0.4578609 0.4916682 0.5011175 0.5039172 0.5572568 0.6113064 0.6960216 0.7103246 0.7206933 0.8353362 0.8573557 0.8875811 0.9273956 0.9597929 0.9791589 1.0046327 1.0748426 1.1126734 1.1367584 1.1494185 1.1616841 1.1788541 1.1942122 1.2139813 1.2580500 1.2705630 1.3007626 1.3537573 1.3778367 1.5186832 1.5772938 1.5881252 1.6091508 1.6237955 1.6673091 1.6750683 1.8053669 1.9164718 1.9691816 1.9776043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.04000 0.10000 131 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849067 -3.3845801 -3.3804139 -3.3800911 -3.3766756 -3.3757075 -2.0032325 -2.0031952 -2.0031664 -2.0031544 -2.0031436 -2.0030585 -2.0022847 -2.0022580 -2.0021456 -2.0021307 -1.4598422 -0.3974660 -0.3793274 -0.3578895 -0.2925039 -0.1829622 0.2136497 0.2946914 0.3043045 0.3125121 0.3540778 0.3597394 0.3755426 0.4559700 0.4586270 0.4895498 0.4957622 0.5005754 0.5608957 0.6069171 0.6865566 0.7065372 0.7278936 0.8397829 0.8619384 0.8913458 0.9420095 0.9569306 0.9780710 1.0203141 1.0670785 1.0904978 1.1382423 1.1442764 1.1585071 1.1782649 1.2010481 1.2198541 1.2641508 1.2760160 1.3017653 1.3402405 1.3795406 1.5219854 1.5737700 1.5997888 1.6312901 1.6391954 1.6846235 1.6910115 1.7878144 1.9156194 1.9449497 1.9680733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.06000 0.10000 132 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849289 -3.3843770 -3.3806199 -3.3800734 -3.3766548 -3.3757269 -2.0032297 -2.0032028 -2.0031811 -2.0031629 -2.0031481 -2.0030793 -2.0023076 -2.0022773 -2.0021663 -2.0021264 -1.4595022 -0.3957600 -0.3839078 -0.3591550 -0.2865931 -0.1848507 0.2188351 0.2898941 0.3057758 0.3139873 0.3445295 0.3622472 0.3759003 0.4553843 0.4594419 0.4870246 0.4904336 0.4967388 0.5639216 0.6022459 0.6760800 0.7025309 0.7370562 0.8421909 0.8671674 0.8970392 0.9519793 0.9589980 0.9791416 1.0314482 1.0598137 1.0772891 1.1290431 1.1412707 1.1554654 1.1823676 1.2092314 1.2262821 1.2706776 1.2810002 1.2993284 1.3328521 1.3820768 1.5206691 1.5663915 1.6119173 1.6493446 1.6687208 1.6957383 1.7129861 1.7735474 1.8980907 1.9280665 1.9667682 1.9999381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 931.940 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.18000 0.08000 0.10000 133 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849556 -3.3841406 -3.3808596 -3.3800529 -3.3766306 -3.3757492 -2.0032338 -2.0032129 -2.0031718 -2.0031629 -2.0031469 -2.0030836 -2.0023160 -2.0022722 -2.0021700 -2.0021156 -1.4591071 -0.3939070 -0.3882574 -0.3608592 -0.2802734 -0.1869446 0.2241281 0.2848261 0.3078994 0.3157929 0.3338863 0.3650015 0.3761215 0.4544839 0.4600330 0.4841812 0.4853175 0.4925704 0.5662371 0.5975759 0.6658530 0.6980267 0.7473378 0.8438321 0.8721456 0.9025072 0.9455344 0.9771187 0.9821413 1.0266439 1.0562652 1.0825864 1.1109127 1.1450240 1.1552224 1.1868224 1.2168298 1.2344381 1.2765941 1.2864731 1.2940109 1.3313180 1.3852752 1.5158057 1.5556273 1.6220680 1.6731388 1.6990724 1.7089645 1.7304038 1.7668279 1.8690933 1.9142653 1.9640969 1.9928381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.10000 0.10000 134 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849849 -3.3838746 -3.3811293 -3.3800299 -3.3766034 -3.3757745 -2.0032366 -2.0032252 -2.0031825 -2.0031605 -2.0031448 -2.0030726 -2.0023217 -2.0022641 -2.0021731 -2.0021157 -1.4586634 -0.3936207 -0.3905993 -0.3629206 -0.2737089 -0.1891621 0.2287038 0.2805424 0.3103783 0.3175749 0.3229798 0.3679404 0.3760343 0.4531052 0.4601442 0.4805690 0.4811027 0.4882534 0.5678457 0.5931554 0.6562921 0.6931423 0.7581566 0.8448399 0.8769737 0.9057372 0.9382816 0.9835396 0.9932300 1.0190334 1.0554057 1.0920353 1.1023560 1.1507815 1.1566803 1.1909974 1.2230632 1.2443772 1.2804983 1.2867854 1.2951081 1.3329366 1.3887753 1.5080199 1.5413955 1.6309303 1.6996195 1.7125288 1.7327695 1.7491457 1.7697712 1.8391519 1.9007495 1.9449667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 660.773 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.22000 0.12000 0.10000 135 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3835839 -3.3814248 -3.3800047 -3.3765733 -3.3758019 -2.0032563 -2.0032477 -2.0031783 -2.0031645 -2.0031344 -2.0030700 -2.0023314 -2.0022528 -2.0021780 -2.0021090 -1.4581786 -0.3970956 -0.3887085 -0.3652691 -0.2670349 -0.1914183 0.2313553 0.2783075 0.3088616 0.3148171 0.3209328 0.3710003 0.3755162 0.4510299 0.4595208 0.4763114 0.4778858 0.4840234 0.5688014 0.5891646 0.6476013 0.6879537 0.7689163 0.8451659 0.8812841 0.9046929 0.9322575 0.9800429 0.9961696 1.0291922 1.0535234 1.0904594 1.1170789 1.1566874 1.1623408 1.1949751 1.2284195 1.2547090 1.2796857 1.2842918 1.3040616 1.3361096 1.3923720 1.4971773 1.5243421 1.6394681 1.7079143 1.7353739 1.7500809 1.7738972 1.7811952 1.8148636 1.8896036 1.9242471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.14000 0.10000 136 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850520 -3.3832723 -3.3817422 -3.3799776 -3.3765416 -3.3758313 -2.0032736 -2.0032563 -2.0031897 -2.0031588 -2.0031232 -2.0030606 -2.0023035 -2.0022544 -2.0021613 -2.0021080 -1.4576606 -0.4006563 -0.3862534 -0.3678426 -0.2603691 -0.1936286 0.2310268 0.2791314 0.2975949 0.3177739 0.3235444 0.3737709 0.3748241 0.4480973 0.4579627 0.4724765 0.4746408 0.4802126 0.5691853 0.5856350 0.6399441 0.6823763 0.7788221 0.8452864 0.8824265 0.9006626 0.9285193 0.9726688 0.9922804 1.0497412 1.0529599 1.0999992 1.1302292 1.1601940 1.1755807 1.1987359 1.2345604 1.2630263 1.2766520 1.2857775 1.3139496 1.3401353 1.3957905 1.4829274 1.5057547 1.6480015 1.7073718 1.7531533 1.7627541 1.7801688 1.8064066 1.8158368 1.8835130 1.9066454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.16000 0.10000 137 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850877 -3.3829436 -3.3820769 -3.3799504 -3.3765082 -3.3758621 -2.0032903 -2.0032776 -2.0031926 -2.0031621 -2.0031165 -2.0030465 -2.0023149 -2.0022755 -2.0021631 -2.0021127 -1.4571179 -0.4038651 -0.3836856 -0.3705847 -0.2538217 -0.1957103 0.2278527 0.2815943 0.2870988 0.3216646 0.3265433 0.3726681 0.3774515 0.4443242 0.4553969 0.4686795 0.4714628 0.4772816 0.5690936 0.5823756 0.6335037 0.6760985 0.7868140 0.8463530 0.8755882 0.9014172 0.9250434 0.9583899 0.9961887 1.0550530 1.0730828 1.1168909 1.1399276 1.1635257 1.1915593 1.2025096 1.2424080 1.2631112 1.2807568 1.2879365 1.3241956 1.3450214 1.3987837 1.4652183 1.4869481 1.6563359 1.7049296 1.7351562 1.7814671 1.7999396 1.8175959 1.8410674 1.8833915 1.9006671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.18000 0.10000 138 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851251 -3.3826054 -3.3824225 -3.3799217 -3.3764735 -3.3758939 -2.0033005 -2.0032846 -2.0031946 -2.0031644 -2.0031067 -2.0030413 -2.0023214 -2.0023009 -2.0021646 -2.0021136 -1.4565593 -0.4066517 -0.3811054 -0.3734419 -0.2474975 -0.1975904 0.2229615 0.2728228 0.2898896 0.3259145 0.3298233 0.3705247 0.3805232 0.4398953 0.4519045 0.4645501 0.4684825 0.4754685 0.5685947 0.5789922 0.6284389 0.6686203 0.7919160 0.8496376 0.8652645 0.9053129 0.9206820 0.9419455 1.0080755 1.0604826 1.0961457 1.1367679 1.1476362 1.1677513 1.2038588 1.2076188 1.2523484 1.2596115 1.2886817 1.2912945 1.3342177 1.3515791 1.4009925 1.4456289 1.4682269 1.6638052 1.6945751 1.7237558 1.7923320 1.8186719 1.8304726 1.8503995 1.8953494 1.9159697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.20000 0.10000 139 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851630 -3.3827741 -3.3822616 -3.3798921 -3.3764379 -3.3759260 -2.0033108 -2.0032858 -2.0031923 -2.0031602 -2.0030873 -2.0030367 -2.0023222 -2.0023086 -2.0021521 -2.0021100 -1.4559938 -0.4089870 -0.3785966 -0.3763517 -0.2414975 -0.1992070 0.2174538 0.2614795 0.2964149 0.3303103 0.3334118 0.3679583 0.3834545 0.4350844 0.4477004 0.4600750 0.4658112 0.4745868 0.5677165 0.5750741 0.6247256 0.6594257 0.7941777 0.8533509 0.8586176 0.9071670 0.9121895 0.9337668 1.0244832 1.0680536 1.1183131 1.1542357 1.1561229 1.1743386 1.2075869 1.2166166 1.2515257 1.2673832 1.2961660 1.2988414 1.3434445 1.3601810 1.4020644 1.4275252 1.4493398 1.6634113 1.6825407 1.7243613 1.7983204 1.8262668 1.8352896 1.8626388 1.9193376 1.9421356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.22000 0.10000 140 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852009 -3.3831259 -3.3819174 -3.3798624 -3.3764026 -3.3759585 -2.0033174 -2.0032937 -2.0031798 -2.0031691 -2.0030545 -2.0029984 -2.0023232 -2.0022988 -2.0021463 -2.0021010 -1.4554304 -0.4108592 -0.3793504 -0.3761389 -0.2359168 -0.2005146 0.2120717 0.2504927 0.3031341 0.3345041 0.3373747 0.3652626 0.3861236 0.4301373 0.4430589 0.4554246 0.4635649 0.4743172 0.5662124 0.5706185 0.6219534 0.6482150 0.7948770 0.8488671 0.8650654 0.8985472 0.9056846 0.9382534 1.0432771 1.0774363 1.1383802 1.1614207 1.1675199 1.1870592 1.2105482 1.2224906 1.2471984 1.2741583 1.3032240 1.3127052 1.3505889 1.3705860 1.4003345 1.4166912 1.4311506 1.6459115 1.6868796 1.7291287 1.7986968 1.8199443 1.8453375 1.8825850 1.9414228 1.9678580 1.9927019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.10000 141 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852382 -3.3834724 -3.3815798 -3.3798332 -3.3763679 -3.3759902 -2.0033279 -2.0032978 -2.0031794 -2.0031688 -2.0030363 -2.0029877 -2.0023272 -2.0023001 -2.0021409 -2.0020984 -1.4548780 -0.4122708 -0.3822759 -0.3739054 -0.2308399 -0.2014876 0.2072918 0.2400937 0.3094359 0.3381977 0.3414194 0.3630309 0.3884145 0.4252366 0.4382747 0.4507750 0.4618499 0.4744198 0.5626113 0.5670971 0.6193175 0.6351034 0.7954481 0.8466367 0.8720767 0.8870884 0.9036715 0.9480265 1.0628933 1.0883379 1.1547364 1.1692591 1.1731507 1.2001610 1.2134535 1.2250417 1.2453053 1.2752095 1.3088349 1.3287381 1.3563550 1.3793995 1.3964857 1.4156443 1.4201571 1.6264159 1.6951650 1.7354421 1.7903794 1.8191649 1.8526528 1.9006660 1.9508886 1.9710223 1.9781500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 842.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.26000 0.10000 142 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852743 -3.3838088 -3.3812536 -3.3798054 -3.3763345 -3.3760211 -2.0033426 -2.0033096 -2.0031865 -2.0031744 -2.0030276 -2.0029815 -2.0023355 -2.0023030 -2.0021396 -2.0020939 -1.4543451 -0.4132346 -0.3851585 -0.3718708 -0.2263360 -0.2021209 0.2034198 0.2303997 0.3149543 0.3411341 0.3445535 0.3625390 0.3902339 0.4205402 0.4336047 0.4462732 0.4607601 0.4747430 0.5565363 0.5649971 0.6156655 0.6208931 0.7967969 0.8483039 0.8706765 0.8846577 0.9047038 0.9600182 1.0817353 1.1007701 1.1657103 1.1767322 1.1787436 1.2040615 1.2145548 1.2266564 1.2487379 1.2732970 1.3139646 1.3362472 1.3653812 1.3737811 1.4068037 1.4111980 1.4313223 1.6089781 1.7042843 1.7417766 1.7786955 1.8212970 1.8518589 1.9103023 1.9404294 1.9662622 1.9755439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.10000 143 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853090 -3.3841285 -3.3809434 -3.3797779 -3.3763021 -3.3760504 -2.0033561 -2.0033097 -2.0031792 -2.0031713 -2.0029942 -2.0029656 -2.0023262 -2.0022976 -2.0021315 -2.0020784 -1.4538399 -0.4137735 -0.3879596 -0.3700701 -0.2224540 -0.2024286 0.2006428 0.2214973 0.3194359 0.3420470 0.3467193 0.3651289 0.3915404 0.4161812 0.4292472 0.4420657 0.4603830 0.4751963 0.5495499 0.5627411 0.6047210 0.6121486 0.7992222 0.8531837 0.8660086 0.8848504 0.9113957 0.9732166 1.0984621 1.1143594 1.1729481 1.1793820 1.1875272 1.2015838 1.2115444 1.2256507 1.2557205 1.2719632 1.3186744 1.3388051 1.3538263 1.3844810 1.4135841 1.4269017 1.4506574 1.5943926 1.7136379 1.7450668 1.7700641 1.8190905 1.8428063 1.9113402 1.9258547 1.9559170 1.9883339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.30000 0.10000 144 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853412 -3.3844280 -3.3806542 -3.3797529 -3.3762725 -3.3760778 -2.0033749 -2.0033164 -2.0031791 -2.0031710 -2.0029831 -2.0029615 -2.0023323 -2.0023000 -2.0021312 -2.0020728 -1.4533702 -0.4139193 -0.3906541 -0.3685192 -0.2192214 -0.2024408 0.1990417 0.2134553 0.3226971 0.3402169 0.3491785 0.3702395 0.3923554 0.4122922 0.4253184 0.4382857 0.4607548 0.4756908 0.5421820 0.5592579 0.5905014 0.6061444 0.8023060 0.8577257 0.8679031 0.8836072 0.9215931 0.9869992 1.1122828 1.1267209 1.1783631 1.1798848 1.1901243 1.1990348 1.2075750 1.2203680 1.2598284 1.2742782 1.3153813 1.3421567 1.3490777 1.3927043 1.4256117 1.4495166 1.4753129 1.5828804 1.7202872 1.7415368 1.7700254 1.8019135 1.8403847 1.9021790 1.9080250 1.9564354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.10000 145 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853706 -3.3846997 -3.3803912 -3.3797299 -3.3762450 -3.3761027 -2.0033771 -2.0033224 -2.0031714 -2.0031678 -2.0029681 -2.0029501 -2.0023496 -2.0023115 -2.0021318 -2.0020823 -1.4529429 -0.4137103 -0.3932224 -0.3672200 -0.2166420 -0.2021973 0.1985943 0.2063323 0.3246273 0.3372307 0.3516372 0.3765027 0.3927980 0.4090526 0.4218489 0.4351098 0.4618776 0.4761724 0.5346729 0.5526759 0.5792090 0.5994096 0.8050041 0.8614356 0.8747409 0.8854853 0.9329141 1.0007771 1.1214883 1.1350019 1.1763533 1.1818048 1.1882055 1.1996157 1.2049906 1.2151856 1.2594116 1.2793752 1.3004416 1.3503404 1.3572775 1.3973824 1.4435028 1.4723137 1.5040212 1.5746672 1.7161919 1.7408164 1.7705768 1.7823235 1.8423017 1.8860843 1.8910035 1.9630245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.10000 146 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3849422 -3.3801576 -3.3797094 -3.3762211 -3.3761249 -2.0033877 -2.0033334 -2.0031732 -2.0031675 -2.0029469 -2.0029432 -2.0023671 -2.0023449 -2.0021375 -2.0020875 -1.4525644 -0.4131895 -0.3956524 -0.3661635 -0.2146928 -0.2017487 0.1990441 0.2003060 0.3252132 0.3340789 0.3538418 0.3828573 0.3930116 0.4067965 0.4188064 0.4327667 0.4637125 0.4765779 0.5271637 0.5416390 0.5727460 0.5924354 0.8064183 0.8685728 0.8755899 0.8976420 0.9442631 1.0138052 1.1184516 1.1428396 1.1687787 1.1828822 1.1903537 1.1987075 1.2022987 1.2135837 1.2566036 1.2807885 1.2875943 1.3590319 1.3710487 1.4040157 1.4624236 1.4935554 1.5353792 1.5700195 1.7032166 1.7337520 1.7611638 1.7828520 1.8403865 1.8690888 1.8813913 1.9674657 1.9961849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.10000 147 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854192 -3.3851504 -3.3799567 -3.3796919 -3.3762004 -3.3761440 -2.0033982 -2.0033382 -2.0031734 -2.0031675 -2.0029372 -2.0029238 -2.0023687 -2.0023466 -2.0021359 -2.0020796 -1.4522403 -0.4124016 -0.3979372 -0.3653324 -0.2133155 -0.2011616 0.1949023 0.2006733 0.3246374 0.3311744 0.3557212 0.3880844 0.3931397 0.4061655 0.4161643 0.4316822 0.4661837 0.4768249 0.5196557 0.5281631 0.5696040 0.5858549 0.8065600 0.8725862 0.8815536 0.9144657 0.9549130 1.0249143 1.1047087 1.1523160 1.1586870 1.1809829 1.1937736 1.1974473 1.2020915 1.2145970 1.2524494 1.2666800 1.2915512 1.3650272 1.3891006 1.4148846 1.4796586 1.5116308 1.5663472 1.5712041 1.6883233 1.7108108 1.7624980 1.7858328 1.8297570 1.8563860 1.8825706 1.9629626 1.9840301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.10000 148 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854372 -3.3853213 -3.3797930 -3.3796777 -3.3761835 -3.3761599 -2.0034191 -2.0033417 -2.0031824 -2.0031670 -2.0029211 -2.0029201 -2.0023800 -2.0023628 -2.0021333 -2.0020775 -1.4519752 -0.4113901 -0.4000760 -0.3647051 -0.2124164 -0.2005241 0.1907403 0.2025623 0.3233478 0.3286159 0.3572465 0.3908677 0.3932578 0.4075921 0.4139676 0.4326175 0.4691761 0.4767489 0.5110652 0.5157128 0.5679403 0.5801742 0.8059911 0.8712485 0.8958187 0.9329640 0.9641169 1.0324607 1.0875490 1.1469643 1.1614730 1.1758333 1.1959812 1.1970457 1.2051754 1.2152874 1.2442678 1.2567667 1.2960216 1.3680701 1.4102086 1.4291918 1.4927438 1.5245434 1.5725953 1.6015081 1.6738271 1.6867492 1.7602302 1.7898434 1.8150981 1.8462744 1.8912018 1.9477352 1.9823086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.10000 149 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854518 -3.3854514 -3.3796673 -3.3796667 -3.3761716 -3.3761707 -2.0034179 -2.0033441 -2.0031777 -2.0031685 -2.0029148 -2.0029108 -2.0023905 -2.0023672 -2.0021356 -2.0020799 -1.4517730 -0.4101937 -0.4020723 -0.3642590 -0.2118798 -0.1999354 0.1875978 0.2045532 0.3219291 0.3264006 0.3584029 0.3915122 0.3933691 0.4095049 0.4125131 0.4365416 0.4724632 0.4759175 0.4994313 0.5079539 0.5669728 0.5757330 0.8052285 0.8699523 0.9120354 0.9508367 0.9716663 1.0346581 1.0706850 1.1368218 1.1665779 1.1741193 1.1948118 1.1994272 1.2083336 1.2160399 1.2320165 1.2531867 1.2995332 1.3694432 1.4326641 1.4450957 1.4999843 1.5303617 1.5804293 1.6318923 1.6579293 1.6703521 1.7539073 1.7938235 1.8026853 1.8321810 1.9039944 1.9374048 1.9817700 1.9985743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.10000 150 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855401 -3.3854608 -3.3796593 -3.3795815 -3.3761795 -3.3761620 -2.0034077 -2.0033452 -2.0031837 -2.0031655 -2.0029096 -2.0029082 -2.0023927 -2.0023519 -2.0021351 -2.0020755 -1.4516366 -0.4088480 -0.4039278 -0.3639741 -0.2115940 -0.1994867 0.1854958 0.2062072 0.3208256 0.3246642 0.3591777 0.3913693 0.3934708 0.4097096 0.4124528 0.4435367 0.4722233 0.4761495 0.4898157 0.5024186 0.5664164 0.5727097 0.8045905 0.8690343 0.9286785 0.9602722 0.9825103 1.0303707 1.0567050 1.1295797 1.1673599 1.1791811 1.1929773 1.2001430 1.2106822 1.2160906 1.2215609 1.2516649 1.3019036 1.3701700 1.4524274 1.4624550 1.5015680 1.5275712 1.5909485 1.6372178 1.6571646 1.6665338 1.7509794 1.7893521 1.8010993 1.8113182 1.9192686 1.9363406 1.9771569 1.9841864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 859.378 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.44000 0.10000 151 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854661 -3.3796554 -3.3795393 -3.3761839 -3.3761573 -2.0034116 -2.0033461 -2.0031824 -2.0031657 -2.0029193 -2.0028954 -2.0023972 -2.0023578 -2.0021417 -2.0020724 -1.4515680 -0.4074138 -0.4056096 -0.3638356 -0.2114736 -0.1992449 0.1844423 0.2071470 0.3202495 0.3236787 0.3595677 0.3911673 0.3935356 0.4092805 0.4127554 0.4519707 0.4652384 0.4784132 0.4856929 0.4989921 0.5661564 0.5711890 0.8042374 0.8685637 0.9440957 0.9560520 0.9989259 1.0196655 1.0490413 1.1258497 1.1686625 1.1838227 1.1910221 1.1988358 1.2109271 1.2159451 1.2169209 1.2509585 1.3031032 1.3704478 1.4635398 1.4791257 1.5001697 1.5189251 1.6035472 1.6199617 1.6672711 1.6695355 1.7576183 1.7843284 1.7891495 1.8029459 1.9335409 1.9389698 1.9692091 1.9741210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.215 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.10000 152 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849609 -3.3848656 -3.3801251 -3.3800302 -3.3767158 -3.3756719 -2.0032557 -2.0031847 -2.0031654 -2.0031559 -2.0031501 -2.0030891 -2.0022758 -2.0022593 -2.0021727 -2.0021298 -1.4604794 -0.4007430 -0.3665068 -0.3576854 -0.3054233 -0.1792137 0.2028937 0.2986644 0.3067593 0.3115322 0.3543892 0.3701606 0.3772628 0.4558005 0.4575338 0.4944467 0.5083097 0.5108039 0.5496019 0.6179457 0.7001769 0.7156474 0.7236919 0.8190223 0.8548596 0.8885851 0.9065518 0.9588693 0.9773110 0.9875917 1.0937512 1.1301964 1.1446892 1.1537213 1.1625271 1.1851560 1.1934034 1.2038808 1.2484445 1.2589629 1.2960131 1.3715541 1.3957126 1.4984157 1.5615331 1.5753750 1.5908400 1.6055047 1.6332749 1.6623173 1.8372890 1.9126090 1.9928992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 916.498 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.552 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.94000 0.10000 153 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850037 -3.3848612 -3.3801288 -3.3799862 -3.3767202 -3.3756673 -2.0032452 -2.0031814 -2.0031579 -2.0031511 -2.0031385 -2.0030868 -2.0022598 -2.0022585 -2.0021653 -2.0021087 -1.4605523 -0.4011212 -0.3636736 -0.3587814 -0.3071313 -0.1787679 0.2016008 0.2984664 0.3071083 0.3121864 0.3536946 0.3708155 0.3786896 0.4555434 0.4576131 0.4950237 0.5092906 0.5135067 0.5472081 0.6194877 0.6987431 0.7158079 0.7289282 0.8131766 0.8550252 0.8914853 0.9008494 0.9558594 0.9749445 0.9878310 1.1024159 1.1243544 1.1425105 1.1555881 1.1772132 1.1846569 1.1909195 1.2026062 1.2453365 1.2556836 1.2946788 1.3715817 1.4100958 1.4883823 1.5518071 1.5761920 1.5920709 1.5968120 1.6281473 1.6598927 1.8454641 1.9125799 1.9963589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.00000 0.12000 154 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848284 -3.3848163 -3.3801771 -3.3801649 -3.3766942 -3.3756910 -2.0032468 -2.0031799 -2.0031642 -2.0031523 -2.0031474 -2.0030665 -2.0022771 -2.0022385 -2.0021687 -2.0021321 -1.4601401 -0.3992339 -0.3746339 -0.3567852 -0.2977809 -0.1815425 0.2091054 0.2975080 0.3048279 0.3109869 0.3574158 0.3632147 0.3747207 0.4561012 0.4580859 0.4917872 0.5020801 0.5035261 0.5574837 0.6113151 0.6978188 0.7111552 0.7169137 0.8352282 0.8548186 0.8898530 0.9279531 0.9596593 0.9816183 1.0008264 1.0745032 1.1238372 1.1248533 1.1532651 1.1593537 1.1813066 1.1912088 1.2160571 1.2577621 1.2701462 1.3011887 1.3605222 1.3718632 1.5163909 1.5798711 1.5930330 1.6028310 1.6238550 1.6647187 1.6757934 1.8041311 1.9156047 1.9688356 1.9744406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.02000 0.12000 155 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848386 -3.3846745 -3.3803200 -3.3801576 -3.3766790 -3.3757049 -2.0032347 -2.0031874 -2.0031671 -2.0031543 -2.0031528 -2.0030604 -2.0022738 -2.0022417 -2.0021715 -2.0021308 -1.4598983 -0.3979823 -0.3791862 -0.3568278 -0.2931618 -0.1829962 0.2131742 0.2951533 0.3047057 0.3114154 0.3570649 0.3594968 0.3740900 0.4557018 0.4588606 0.4898767 0.4972688 0.5003364 0.5616365 0.6063640 0.6940622 0.7061846 0.7208213 0.8397489 0.8581984 0.8924946 0.9418000 0.9591409 0.9800599 1.0129670 1.0664338 1.1014492 1.1260206 1.1520194 1.1608282 1.1760350 1.1970755 1.2221384 1.2626094 1.2752419 1.3024997 1.3481979 1.3697990 1.5238231 1.5853582 1.5969442 1.6233336 1.6335638 1.6839570 1.6858493 1.7880755 1.9169955 1.9506806 1.9607821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.04000 0.12000 156 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848593 -3.3844898 -3.3805076 -3.3801419 -3.3766596 -3.3757222 -2.0032426 -2.0031962 -2.0031694 -2.0031576 -2.0031393 -2.0030684 -2.0022857 -2.0022697 -2.0021464 -2.0021290 -1.4595945 -0.3964443 -0.3837994 -0.3575061 -0.2877688 -0.1847652 0.2180097 0.2910890 0.3056284 0.3125179 0.3487129 0.3619088 0.3741197 0.4551136 0.4597185 0.4875208 0.4920604 0.4969101 0.5652888 0.6011434 0.6852544 0.7020195 0.7293177 0.8420202 0.8630067 0.8975759 0.9568892 0.9581301 0.9777685 1.0263158 1.0598120 1.0820474 1.1282016 1.1402338 1.1606877 1.1769157 1.2061252 1.2280769 1.2681451 1.2799724 1.3011182 1.3381855 1.3720959 1.5255646 1.5826905 1.6056476 1.6441454 1.6533665 1.6932057 1.7079440 1.7745634 1.9079777 1.9291112 1.9579823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 695.257 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.18000 0.06000 0.12000 157 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848835 -3.3842694 -3.3807303 -3.3801228 -3.3766371 -3.3757433 -2.0032405 -2.0032173 -2.0031730 -2.0031600 -2.0031452 -2.0030708 -2.0023025 -2.0022862 -2.0021574 -2.0021288 -1.4592339 -0.3947548 -0.3882164 -0.3587222 -0.2818300 -0.1867796 0.2232099 0.2862534 0.3073077 0.3140745 0.3388934 0.3646012 0.3743024 0.4542888 0.4604364 0.4848033 0.4869210 0.4931484 0.5682147 0.5960052 0.6752559 0.6977408 0.7395895 0.8442381 0.8671803 0.9030651 0.9531340 0.9746953 0.9785871 1.0314163 1.0529914 1.0770985 1.1201280 1.1339719 1.1604797 1.1808489 1.2157528 1.2347595 1.2738374 1.2845448 1.2964781 1.3340609 1.3755522 1.5225617 1.5731764 1.6174113 1.6619671 1.6844860 1.7020229 1.7271237 1.7679674 1.8840287 1.9128420 1.9617527 1.9965569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.08000 0.12000 158 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849111 -3.3840172 -3.3809868 -3.3801012 -3.3766115 -3.3757669 -2.0032614 -2.0032349 -2.0031796 -2.0031637 -2.0031471 -2.0030860 -2.0023231 -2.0022876 -2.0021743 -2.0021251 -1.4588225 -0.3942438 -0.3910303 -0.3603824 -0.2755343 -0.1889609 0.2281141 0.2816402 0.3094638 0.3159167 0.3282727 0.3675001 0.3743513 0.4530914 0.4607816 0.4817959 0.4820341 0.4891899 0.5703319 0.5912278 0.6653620 0.6931152 0.7505536 0.8467678 0.8708077 0.9067049 0.9467293 0.9806710 0.9920275 1.0245915 1.0504916 1.0868987 1.1028038 1.1400366 1.1611998 1.1852646 1.2240929 1.2425215 1.2784019 1.2874419 1.2927835 1.3342822 1.3798125 1.5159703 1.5594176 1.6275717 1.6850914 1.7065021 1.7170930 1.7432291 1.7711297 1.8560092 1.8983710 1.9531314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.10000 0.12000 159 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849426 -3.3837387 -3.3812689 -3.3800768 -3.3765830 -3.3757938 -2.0032629 -2.0032452 -2.0031882 -2.0031660 -2.0031418 -2.0030877 -2.0023288 -2.0022473 -2.0021768 -2.0021094 -1.4583672 -0.3975274 -0.3895814 -0.3624041 -0.2690362 -0.1912249 0.2316636 0.2784386 0.3111607 0.3161700 0.3199119 0.3705545 0.3740935 0.4513236 0.4604986 0.4775667 0.4786208 0.4852237 0.5716423 0.5870237 0.6559985 0.6882197 0.7614781 0.8490039 0.8744824 0.9067146 0.9402559 0.9814625 0.9990316 1.0273417 1.0496044 1.0886207 1.1038365 1.1499932 1.1630656 1.1895477 1.2312902 1.2516036 1.2802451 1.2840894 1.2989834 1.3367465 1.3846485 1.5062263 1.5421255 1.6361836 1.7013120 1.7196259 1.7440518 1.7624063 1.7796326 1.8304735 1.8868655 1.9348239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.12000 0.12000 160 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849758 -3.3834361 -3.3815754 -3.3800506 -3.3765516 -3.3758221 -2.0032678 -2.0032560 -2.0031786 -2.0031651 -2.0031276 -2.0030729 -2.0023152 -2.0022551 -2.0021736 -2.0021073 -1.4578755 -0.4012100 -0.3872490 -0.3647162 -0.2624692 -0.1934860 0.2326011 0.2779055 0.3035576 0.3163162 0.3214833 0.3730704 0.3740227 0.4487850 0.4593450 0.4736108 0.4753628 0.4814921 0.5722082 0.5834924 0.6474131 0.6830520 0.7716107 0.8504947 0.8779479 0.9022315 0.9361734 0.9775198 0.9951667 1.0428396 1.0491683 1.0915505 1.1157621 1.1626235 1.1670186 1.1937839 1.2384266 1.2598763 1.2769875 1.2851101 1.3077155 1.3403962 1.3898699 1.4933486 1.5224021 1.6440174 1.7028095 1.7470753 1.7583646 1.7771110 1.7975537 1.8161358 1.8801216 1.9167166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.14000 0.12000 161 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850112 -3.3831156 -3.3819027 -3.3800232 -3.3765193 -3.3758524 -2.0032878 -2.0032765 -2.0031910 -2.0031688 -2.0031181 -2.0030682 -2.0023237 -2.0022624 -2.0021737 -2.0021088 -1.4573556 -0.4045856 -0.3847435 -0.3672558 -0.2559528 -0.1956607 0.2304735 0.2800834 0.2926392 0.3196380 0.3243337 0.3720305 0.3770166 0.4453871 0.4571907 0.4699950 0.4721315 0.4783197 0.5721109 0.5805352 0.6398287 0.6773943 0.7800752 0.8516612 0.8777429 0.8982156 0.9334253 0.9683620 0.9924123 1.0458644 1.0672641 1.1049742 1.1255043 1.1671025 1.1819373 1.1978113 1.2458680 1.2623409 1.2778867 1.2867518 1.3170472 1.3447344 1.3951171 1.4772149 1.5016954 1.6513072 1.7027795 1.7462437 1.7721906 1.7950301 1.8137293 1.8268905 1.8789862 1.9048308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.16000 0.12000 162 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3827813 -3.3822430 -3.3799942 -3.3764851 -3.3758836 -2.0032967 -2.0032821 -2.0031919 -2.0031622 -2.0031009 -2.0030423 -2.0023170 -2.0022648 -2.0021638 -2.0021046 -1.4568160 -0.4075514 -0.3821891 -0.3699656 -0.2495970 -0.1976701 0.2261340 0.2778968 0.2883662 0.3234398 0.3275722 0.3702814 0.3801673 0.4412505 0.4540680 0.4663328 0.4690585 0.4760480 0.5714451 0.5778310 0.6334809 0.6708262 0.7860729 0.8534598 0.8706420 0.9011994 0.9292179 0.9536952 0.9984941 1.0498975 1.0889599 1.1236783 1.1342361 1.1703607 1.1973256 1.2024365 1.2543922 1.2600696 1.2846451 1.2893338 1.3268369 1.3507023 1.4002820 1.4585762 1.4811545 1.6581127 1.7007956 1.7276358 1.7896104 1.8172117 1.8200626 1.8472519 1.8809138 1.9108407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.18000 0.12000 163 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3825923 -3.3824394 -3.3799648 -3.3764500 -3.3759156 -2.0033071 -2.0032870 -2.0031912 -2.0031600 -2.0030904 -2.0030392 -2.0023125 -2.0022879 -2.0021616 -2.0021080 -1.4562653 -0.4100658 -0.3796647 -0.3727931 -0.2435071 -0.1994474 0.2207807 0.2674568 0.2937928 0.3274319 0.3311639 0.3680736 0.3831968 0.4366140 0.4501474 0.4623577 0.4662517 0.4747291 0.5701916 0.5749749 0.6285143 0.6628104 0.7894316 0.8552720 0.8635443 0.9070570 0.9211942 0.9415896 1.0112314 1.0566276 1.1098066 1.1411746 1.1456323 1.1740310 1.2040042 1.2116368 1.2514886 1.2688953 1.2912296 1.2944618 1.3360708 1.3584352 1.4049642 1.4397623 1.4609021 1.6632221 1.6890440 1.7205943 1.8004883 1.8209519 1.8355549 1.8585238 1.8962148 1.9314638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 961.256 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1143.116 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.20000 0.12000 164 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851227 -3.3829440 -3.3820944 -3.3799347 -3.3764143 -3.3759482 -2.0033097 -2.0032961 -2.0031786 -2.0031623 -2.0030665 -2.0030130 -2.0023038 -2.0022913 -2.0021531 -2.0021067 -1.4557123 -0.4121079 -0.3772646 -0.3756610 -0.2377807 -0.2009396 0.2152943 0.2565742 0.3004014 0.3313850 0.3351096 0.3656050 0.3859906 0.4317436 0.4456913 0.4581078 0.4638457 0.4741448 0.5679565 0.5719749 0.6248155 0.6529255 0.7909860 0.8515811 0.8654960 0.9064171 0.9128260 0.9395902 1.0277294 1.0656221 1.1279745 1.1513708 1.1641505 1.1792651 1.2075258 1.2195707 1.2457539 1.2771459 1.2974154 1.3056431 1.3442746 1.3681509 1.4084067 1.4251482 1.4413369 1.6583863 1.6799121 1.7232452 1.8048747 1.8193948 1.8411893 1.8772790 1.9174202 1.9546552 1.9966142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.22000 0.12000 165 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851601 -3.3832940 -3.3817529 -3.3799054 -3.3763793 -3.3759802 -2.0033194 -2.0032930 -2.0031738 -2.0031676 -2.0030397 -2.0029884 -2.0023120 -2.0022927 -2.0021394 -2.0020981 -1.4551659 -0.4136720 -0.3786694 -0.3749036 -0.2325059 -0.2021133 0.2102374 0.2461111 0.3068803 0.3350803 0.3392051 0.3632757 0.3884286 0.4268591 0.4409714 0.4537384 0.4619428 0.4740409 0.5639185 0.5694551 0.6218402 0.6410884 0.7920395 0.8477501 0.8711918 0.8938366 0.9124220 0.9467013 1.0460009 1.0765079 1.1416118 1.1626785 1.1750475 1.1902843 1.2108745 1.2232945 1.2410008 1.2794071 1.3022704 1.3209552 1.3508764 1.3783426 1.4069849 1.4214613 1.4262112 1.6406098 1.6840177 1.7285970 1.7978093 1.8220781 1.8446673 1.8959858 1.9326573 1.9645523 1.9795855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.24000 0.12000 166 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851967 -3.3836360 -3.3814204 -3.3798767 -3.3763451 -3.3760116 -2.0033317 -2.0032986 -2.0031788 -2.0031678 -2.0030282 -2.0029796 -2.0023205 -2.0022950 -2.0021374 -2.0020949 -1.4546346 -0.4147639 -0.3815915 -0.3728167 -0.2277563 -0.2029561 0.2059708 0.2362670 0.3127492 0.3382915 0.3428283 0.3619322 0.3904011 0.4221275 0.4362519 0.4494163 0.4606612 0.4742308 0.5582983 0.5672325 0.6186820 0.6277232 0.7936064 0.8471817 0.8737544 0.8862125 0.9115619 0.9584840 1.0643856 1.0893076 1.1512251 1.1746978 1.1791446 1.2000415 1.2144859 1.2237203 1.2395400 1.2783265 1.3065382 1.3304713 1.3604160 1.3790313 1.4086495 1.4200207 1.4310871 1.6222425 1.6910875 1.7347510 1.7855796 1.8267566 1.8424546 1.9060829 1.9362822 1.9661159 1.9689102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.26000 0.12000 167 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852321 -3.3839648 -3.3811016 -3.3798491 -3.3763121 -3.3760418 -2.0033527 -2.0033043 -2.0031781 -2.0031680 -2.0030169 -2.0029775 -2.0023300 -2.0022975 -2.0021383 -2.0020906 -1.4541266 -0.4153997 -0.3844856 -0.3709468 -0.2235871 -0.2034758 0.2027234 0.2271543 0.3177092 0.3403698 0.3452804 0.3629200 0.3918367 0.4176982 0.4317531 0.4452933 0.4600905 0.4745927 0.5517487 0.5647027 0.6123549 0.6157795 0.7962060 0.8501555 0.8689818 0.8874462 0.9129152 0.9722541 1.0815819 1.1036414 1.1587256 1.1809730 1.1846310 1.2013031 1.2122346 1.2263417 1.2427831 1.2762565 1.3110466 1.3332565 1.3600398 1.3795208 1.4206481 1.4274360 1.4469281 1.6061253 1.6991179 1.7401556 1.7735757 1.8224089 1.8379056 1.9063501 1.9320969 1.9536986 1.9814812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.12000 168 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852656 -3.3842748 -3.3808012 -3.3798235 -3.3762814 -3.3760703 -2.0033585 -2.0033210 -2.0031836 -2.0031716 -2.0029886 -2.0029664 -2.0023282 -2.0023003 -2.0021326 -2.0020762 -1.4536496 -0.4156045 -0.3873180 -0.3693212 -0.2200344 -0.2036959 0.2006181 0.2188537 0.3215482 0.3400946 0.3473526 0.3666455 0.3927355 0.4137075 0.4276299 0.4415171 0.4602758 0.4750360 0.5446758 0.5612023 0.5988718 0.6100018 0.7998594 0.8551402 0.8661275 0.8888113 0.9182413 0.9867754 1.0970475 1.1179857 1.1649083 1.1803214 1.1889013 1.1991202 1.2085417 1.2237844 1.2491030 1.2758566 1.3147127 1.3354321 1.3465573 1.3929360 1.4292728 1.4475743 1.4692575 1.5929624 1.7071478 1.7411960 1.7662100 1.8006066 1.8420847 1.8977419 1.9203817 1.9505261 1.9979799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.12000 169 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852965 -3.3845614 -3.3805248 -3.3797991 -3.3762530 -3.3760964 -2.0033748 -2.0033196 -2.0031772 -2.0031691 -2.0029777 -2.0029560 -2.0023481 -2.0023124 -2.0021348 -2.0020847 -1.4532108 -0.4154121 -0.3900672 -0.3679470 -0.2171167 -0.2036482 0.1996763 0.2114303 0.3241096 0.3379158 0.3496585 0.3719959 0.3931810 0.4103066 0.4239545 0.4382444 0.4612200 0.4754944 0.5373487 0.5555315 0.5868752 0.6035899 0.8039046 0.8583017 0.8710058 0.8893792 0.9266671 1.0012251 1.1102569 1.1289473 1.1699324 1.1759173 1.1857502 1.2001845 1.2060726 1.2184148 1.2520845 1.2786878 1.3080093 1.3384621 1.3477740 1.4030103 1.4417120 1.4695806 1.4967842 1.5831363 1.7120278 1.7361967 1.7644725 1.7771960 1.8463721 1.8840614 1.9025522 1.9579362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.12000 170 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853240 -3.3848186 -3.3802757 -3.3797772 -3.3762272 -3.3761200 -2.0033842 -2.0033233 -2.0031701 -2.0031677 -2.0029470 -2.0029421 -2.0023614 -2.0023415 -2.0021374 -2.0020884 -1.4528167 -0.4148614 -0.3927177 -0.3668189 -0.2148370 -0.2033646 0.1998020 0.2049554 0.3252969 0.3351345 0.3518732 0.3778347 0.3933294 0.4077453 0.4207279 0.4356885 0.4628740 0.4758930 0.5299451 0.5463800 0.5786220 0.5965893 0.8071655 0.8626193 0.8775543 0.8939152 0.9365642 1.0147690 1.1178611 1.1344905 1.1675322 1.1742024 1.1842196 1.2003863 1.2046303 1.2147965 1.2512903 1.2833920 1.2926425 1.3474555 1.3582312 1.4101185 1.4574764 1.4905609 1.5276378 1.5771478 1.7069573 1.7304356 1.7506688 1.7743420 1.8471248 1.8698582 1.8884546 1.9648882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.12000 171 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853481 -3.3850443 -3.3800579 -3.3797582 -3.3762048 -3.3761407 -2.0033960 -2.0033280 -2.0031717 -2.0031671 -2.0029385 -2.0029285 -2.0023655 -2.0023441 -2.0021374 -2.0020813 -1.4524731 -0.4139963 -0.3952592 -0.3659215 -0.2131733 -0.2028855 0.1991398 0.2011420 0.3251649 0.3324316 0.3538302 0.3831763 0.3933325 0.4064221 0.4179156 0.4341481 0.4651446 0.4761495 0.5225332 0.5344028 0.5739575 0.5896192 0.8088576 0.8708274 0.8791808 0.9065265 0.9468807 1.0260257 1.1116090 1.1424947 1.1575436 1.1771892 1.1853998 1.2000486 1.2019150 1.2144572 1.2486958 1.2758619 1.2893889 1.3577264 1.3734468 1.4170136 1.4733405 1.5088671 1.5599792 1.5755783 1.6941466 1.7113602 1.7496013 1.7779197 1.8404090 1.8559469 1.8853684 1.9671041 1.9980747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.12000 172 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853690 -3.3852344 -3.3798754 -3.3797423 -3.3761860 -3.3761583 -2.0034090 -2.0033396 -2.0031758 -2.0031671 -2.0029400 -2.0029242 -2.0023751 -2.0023548 -2.0021383 -2.0020794 -1.4521851 -0.4128616 -0.3976865 -0.3652333 -0.2120611 -0.2022774 0.1947111 0.2027193 0.3240695 0.3300054 0.3554784 0.3869472 0.3933043 0.4067763 0.4155109 0.4341302 0.4679207 0.4761267 0.5148108 0.5219708 0.5713584 0.5832824 0.8091970 0.8765538 0.8850494 0.9229492 0.9569473 1.0330887 1.0976144 1.1462355 1.1528237 1.1765997 1.1869180 1.1984276 1.2028429 1.2148729 1.2450223 1.2618664 1.2939860 1.3661342 1.3924611 1.4256553 1.4863063 1.5225246 1.5766882 1.5945255 1.6788182 1.6896360 1.7518845 1.7819567 1.8281447 1.8454773 1.8903674 1.9594277 1.9852829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.12000 173 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853852 -3.3853849 -3.3797305 -3.3797296 -3.3761722 -3.3761709 -2.0034161 -2.0033418 -2.0031768 -2.0031679 -2.0029213 -2.0029181 -2.0023748 -2.0023729 -2.0021359 -2.0020794 -1.4519566 -0.4115013 -0.3999963 -0.3647304 -0.2113886 -0.2016409 0.1911546 0.2047058 0.3226272 0.3278067 0.3567924 0.3886818 0.3932997 0.4084205 0.4135944 0.4363662 0.4709902 0.4755461 0.5053757 0.5122315 0.5698232 0.5780301 0.8088419 0.8759199 0.8995993 0.9396703 0.9666022 1.0339535 1.0823730 1.1367869 1.1618524 1.1730737 1.1894585 1.1967666 1.2058546 1.2155521 1.2381754 1.2526645 1.2978461 1.3719430 1.4139945 1.4367021 1.4942001 1.5294899 1.5835431 1.6259115 1.6611698 1.6751480 1.7503359 1.7875986 1.8143823 1.8368118 1.8987982 1.9436901 1.9807354 1.9962689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.12000 174 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3853965 -3.3797204 -3.3796243 -3.3761822 -3.3761608 -2.0034162 -2.0033552 -2.0031838 -2.0031700 -2.0029130 -2.0029118 -2.0023926 -2.0023594 -2.0021514 -2.0020794 -1.4517911 -0.4099595 -0.4021838 -0.3643902 -0.2110245 -0.2010901 0.1886010 0.2065674 0.3213739 0.3258851 0.3577482 0.3890985 0.3933207 0.4097751 0.4124502 0.4413508 0.4724927 0.4750865 0.4955655 0.5057550 0.5689018 0.5741401 0.8083114 0.8750380 0.9158022 0.9517965 0.9776860 1.0289355 1.0672907 1.1301931 1.1678235 1.1736894 1.1911287 1.1947215 1.2086180 1.2156306 1.2281220 1.2490023 1.3006047 1.3754313 1.4358251 1.4498522 1.4962297 1.5282570 1.5925444 1.6410020 1.6555624 1.6692493 1.7491003 1.7933661 1.8026429 1.8230624 1.9091041 1.9332761 1.9742473 1.9841523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.42000 0.12000 175 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855607 -3.3854041 -3.3797146 -3.3795601 -3.3761881 -3.3761538 -2.0033989 -2.0033567 -2.0031811 -2.0031688 -2.0029179 -2.0029082 -2.0023939 -2.0023565 -2.0021543 -2.0020713 -1.4516909 -0.4082950 -0.4042218 -0.3641940 -0.2108550 -0.2007200 0.1870655 0.2078912 0.3205891 0.3245012 0.3583297 0.3890607 0.3933516 0.4098857 0.4123613 0.4485432 0.4676503 0.4774760 0.4893764 0.5013152 0.5684052 0.5717661 0.8079005 0.8744433 0.9317911 0.9533953 0.9925308 1.0211927 1.0536261 1.1264021 1.1709530 1.1792833 1.1912610 1.1921446 1.2098940 1.2152446 1.2203090 1.2477030 1.3023212 1.3772877 1.4524915 1.4655315 1.4934653 1.5201232 1.6023210 1.6272473 1.6692353 1.6714882 1.7557705 1.7941499 1.7981718 1.8028292 1.9199546 1.9311614 1.9643436 1.9749144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.12000 176 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855828 -3.3854067 -3.3797128 -3.3795392 -3.3761906 -3.3761515 -2.0034157 -2.0033582 -2.0031831 -2.0031725 -2.0029217 -2.0028992 -2.0023976 -2.0023587 -2.0021574 -2.0020677 -1.4516573 -0.4069995 -0.4056395 -0.3641301 -0.2108069 -0.2005898 0.1865527 0.2083708 0.3203329 0.3239860 0.3585244 0.3890069 0.3933651 0.4097339 0.4124728 0.4543421 0.4622989 0.4786181 0.4876111 0.4995795 0.5682490 0.5709656 0.8077494 0.8742364 0.9453275 0.9454850 1.0039411 1.0139901 1.0473023 1.1251230 1.1729133 1.1823852 1.1901034 1.1906702 1.2094795 1.2150307 1.2179159 1.2473173 1.3028835 1.3778300 1.4585178 1.4768727 1.4892790 1.5139556 1.6098478 1.6181130 1.6708436 1.6756573 1.7678354 1.7842590 1.7929212 1.7994511 1.9257032 1.9319692 1.9588478 1.9705702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.12000 177 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849297 -3.3848109 -3.3801808 -3.3800633 -3.3767057 -3.3756810 -2.0032483 -2.0031832 -2.0031706 -2.0031609 -2.0031501 -2.0030684 -2.0022845 -2.0022472 -2.0021687 -2.0021276 -1.4603158 -0.4001526 -0.3703816 -0.3574452 -0.3013645 -0.1804608 0.2060502 0.2981907 0.3054531 0.3114138 0.3558011 0.3664768 0.3764523 0.4562541 0.4576032 0.4931980 0.5049192 0.5075409 0.5533152 0.6155414 0.6955471 0.7129334 0.7222018 0.8277624 0.8544781 0.8903271 0.9164954 0.9584287 0.9787501 0.9960855 1.0840177 1.1220264 1.1445353 1.1483029 1.1608835 1.1817330 1.1928107 1.2102397 1.2536754 1.2649930 1.2992282 1.3628284 1.3879017 1.5046722 1.5710916 1.5808392 1.6013638 1.6139092 1.6495942 1.6694265 1.8191200 1.9130989 1.9782878 1.9900487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 637.564 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.12000 178 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849940 -3.3848044 -3.3801866 -3.3799976 -3.3767124 -3.3756747 -2.0032437 -2.0031856 -2.0031696 -2.0031549 -2.0031457 -2.0030879 -2.0022611 -2.0022527 -2.0021720 -2.0021148 -1.4604224 -0.4007129 -0.3668218 -0.3587031 -0.3036506 -0.1797941 0.2041616 0.2982241 0.3057560 0.3122426 0.3547669 0.3676043 0.3783885 0.4561648 0.4574801 0.4940613 0.5063466 0.5110216 0.5499990 0.6184687 0.6923421 0.7135612 0.7286717 0.8207980 0.8553441 0.8936197 0.9073610 0.9553450 0.9754094 0.9962003 1.0939010 1.1182347 1.1400150 1.1585208 1.1694775 1.1799176 1.1930201 1.2064916 1.2506128 1.2610694 1.2976335 1.3624235 1.4059089 1.4923945 1.5576831 1.5806553 1.5994638 1.6066110 1.6420860 1.6653907 1.8299457 1.9117458 1.9848553 1.9958835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.12000 179 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850159 -3.3848020 -3.3801886 -3.3799763 -3.3767147 -3.3756724 -2.0032653 -2.0031805 -2.0031552 -2.0031535 -2.0031452 -2.0030802 -2.0022751 -2.0022413 -2.0021649 -2.0021177 -1.4604581 -0.4009011 -0.3651051 -0.3596257 -0.3044380 -0.1795689 0.2035223 0.2981928 0.3058109 0.3126306 0.3544054 0.3678451 0.3791797 0.4560897 0.4574845 0.4943437 0.5068181 0.5123922 0.5486749 0.6195292 0.6910410 0.7138158 0.7312903 0.8179579 0.8557847 0.8976155 0.9016393 0.9535689 0.9744735 0.9965562 1.0996084 1.1146348 1.1378011 1.1596996 1.1766360 1.1840946 1.1864174 1.2060433 1.2492241 1.2596304 1.2969634 1.3621720 1.4143957 1.4862832 1.5521881 1.5821442 1.5956639 1.6054875 1.6400092 1.6641094 1.8338487 1.9114019 1.9878464 1.9957082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1020.378 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.14000 0.00000 0.14000 180 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3847534 -3.3802419 -3.3802262 -3.3766798 -3.3757041 -2.0032285 -2.0031836 -2.0031701 -2.0031485 -2.0031480 -2.0030610 -2.0022679 -2.0022312 -2.0021664 -2.0021263 -1.4599169 -0.3983594 -0.3790676 -0.3564612 -0.2930716 -0.1832166 0.2132545 0.2947971 0.3052366 0.3109345 0.3582188 0.3593851 0.3735257 0.4554974 0.4591589 0.4899898 0.4980257 0.5000861 0.5619770 0.6063598 0.6956193 0.7066593 0.7176153 0.8389964 0.8561088 0.8949095 0.9424008 0.9582058 0.9828141 1.0090652 1.0668872 1.1109862 1.1158172 1.1577764 1.1587495 1.1764739 1.1943296 1.2242041 1.2622520 1.2749343 1.3031684 1.3548603 1.3639059 1.5214102 1.5843109 1.6091104 1.6137726 1.6330042 1.6837633 1.6849338 1.7869034 1.9159564 1.9513536 1.9561059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.02000 0.14000 181 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847804 -3.3845944 -3.3804034 -3.3802192 -3.3766630 -3.3757200 -2.0032608 -2.0031946 -2.0031740 -2.0031691 -2.0031565 -2.0030698 -2.0022805 -2.0022645 -2.0021775 -2.0021338 -1.4596503 -0.3969977 -0.3836936 -0.3564593 -0.2883019 -0.1848474 0.2176424 0.2915680 0.3058655 0.3114174 0.3516441 0.3616861 0.3726751 0.4548447 0.4600401 0.4878207 0.4933857 0.4967011 0.5662948 0.6005653 0.6922981 0.7014844 0.7227730 0.8404269 0.8609593 0.8988135 0.9576273 0.9581863 0.9803469 1.0193310 1.0609825 1.0906953 1.1164415 1.1488864 1.1639163 1.1723640 1.2023413 1.2302210 1.2664386 1.2790597 1.3024136 1.3450482 1.3628610 1.5275464 1.5914129 1.6074298 1.6381239 1.6430139 1.6922600 1.7043865 1.7743347 1.9135318 1.9330223 1.9462761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.04000 0.14000 182 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848025 -3.3843912 -3.3806093 -3.3802019 -3.3766420 -3.3757390 -2.0032659 -2.0032131 -2.0031751 -2.0031683 -2.0031571 -2.0030713 -2.0023012 -2.0022837 -2.0021592 -2.0021360 -1.4593258 -0.3954818 -0.3881642 -0.3570861 -0.2828479 -0.1867618 0.2225946 0.2872449 0.3071074 0.3125894 0.3430362 0.3643064 0.3724800 0.4540396 0.4608549 0.4852454 0.4883985 0.4932356 0.5699650 0.5949009 0.6838919 0.6970416 0.7324037 0.8421193 0.8650745 0.9039702 0.9578322 0.9733146 0.9775085 1.0283506 1.0559946 1.0764849 1.1193309 1.1334042 1.1648245 1.1747554 1.2126984 1.2365348 1.2714043 1.2830154 1.2987303 1.3380960 1.3663639 1.5277000 1.5901564 1.6118648 1.6555842 1.6679324 1.6989324 1.7244159 1.7681520 1.8965621 1.9130526 1.9504886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.06000 0.14000 183 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3841545 -3.3808489 -3.3801816 -3.3766177 -3.3757615 -2.0032720 -2.0032315 -2.0031839 -2.0031703 -2.0031488 -2.0030744 -2.0023101 -2.0022897 -2.0021659 -2.0021348 -1.4589487 -0.3949045 -0.3912926 -0.3582496 -0.2769126 -0.1888850 0.2275824 0.2826396 0.3088616 0.3142202 0.3331882 0.3671754 0.3724623 0.4529631 0.4613883 0.4823440 0.4834956 0.4895986 0.5727753 0.5896826 0.6741756 0.6926401 0.7434041 0.8453116 0.8676978 0.9078397 0.9546788 0.9757722 0.9917476 1.0283120 1.0494440 1.0794283 1.1106284 1.1291917 1.1652865 1.1792837 1.2232378 1.2427881 1.2761464 1.2863955 1.2938395 1.3362336 1.3713199 1.5229631 1.5779007 1.6227559 1.6733535 1.6989262 1.7028432 1.7410628 1.7717253 1.8717736 1.8970246 1.9528195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.08000 0.14000 184 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848578 -3.3838880 -3.3811186 -3.3801586 -3.3765906 -3.3757864 -2.0032763 -2.0032401 -2.0031804 -2.0031624 -2.0031438 -2.0030848 -2.0023218 -2.0022716 -2.0021681 -2.0021220 -1.4585255 -0.3979631 -0.3903252 -0.3598593 -0.2706703 -0.1911350 0.2317270 0.2788258 0.3107809 0.3159164 0.3231860 0.3702228 0.3723224 0.4514461 0.4613941 0.4788992 0.4792173 0.4858966 0.5746294 0.5851704 0.6644472 0.6880392 0.7545445 0.8497023 0.8694889 0.9085275 0.9485094 0.9792989 1.0024129 1.0260874 1.0482811 1.0888692 1.0957366 1.1389546 1.1664731 1.1840557 1.2326310 1.2501340 1.2796382 1.2847639 1.2955423 1.3373381 1.3774178 1.5146443 1.5604953 1.6323479 1.6922466 1.7081690 1.7302152 1.7556106 1.7816057 1.8471694 1.8846027 1.9426927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1368.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.10000 0.14000 185 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848898 -3.3835970 -3.3814137 -3.3801328 -3.3765606 -3.3758143 -2.0032718 -2.0032528 -2.0031892 -2.0031624 -2.0031312 -2.0030765 -2.0023240 -2.0022470 -2.0021717 -2.0021087 -1.4580632 -0.4017473 -0.3881445 -0.3618349 -0.2642707 -0.1934255 0.2337720 0.2771098 0.3084937 0.3155250 0.3198751 0.3718153 0.3734494 0.4492643 0.4606135 0.4747994 0.4759669 0.4823081 0.5754466 0.5815977 0.6551620 0.6832499 0.7649600 0.8540202 0.8715632 0.9050202 0.9432772 0.9803991 0.9992377 1.0366820 1.0492374 1.0866310 1.1026212 1.1533582 1.1684642 1.1886690 1.2411274 1.2574330 1.2779420 1.2842983 1.3025130 1.3398937 1.3842752 1.5030517 1.5398149 1.6400952 1.6977907 1.7303166 1.7577293 1.7662673 1.7937786 1.8290683 1.8767901 1.9268039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.12000 0.14000 186 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849239 -3.3832844 -3.3817311 -3.3801062 -3.3765290 -3.3758436 -2.0032876 -2.0032754 -2.0031819 -2.0031656 -2.0031224 -2.0030737 -2.0023107 -2.0022545 -2.0021711 -2.0021100 -1.4575695 -0.4052818 -0.3857211 -0.3641057 -0.2578462 -0.1956716 0.2327856 0.2782153 0.2985608 0.3178992 0.3223301 0.3709331 0.3766768 0.4462600 0.4588581 0.4712144 0.4726922 0.4790673 0.5750669 0.5791770 0.6466287 0.6781443 0.7738204 0.8567143 0.8744802 0.8986596 0.9405650 0.9759755 0.9934505 1.0397688 1.0621179 1.0945074 1.1122923 1.1683873 1.1730909 1.1932240 1.2490761 1.2611283 1.2763461 1.2859142 1.3108875 1.3434951 1.3917005 1.4883649 1.5174215 1.6466930 1.6993296 1.7552416 1.7571013 1.7864130 1.8111589 1.8240832 1.8750819 1.9128254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.14000 0.14000 187 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849600 -3.3829565 -3.3820650 -3.3800776 -3.3764954 -3.3758746 -2.0032944 -2.0032805 -2.0031901 -2.0031658 -2.0031071 -2.0030572 -2.0023178 -2.0022604 -2.0021693 -2.0021058 -1.4570525 -0.4084239 -0.3832113 -0.3666086 -0.2515156 -0.1977909 0.2291614 0.2796124 0.2902364 0.3211762 0.3254672 0.3695608 0.3799039 0.4424515 0.4561106 0.4678745 0.4695321 0.4764799 0.5735917 0.5776623 0.6391293 0.6723816 0.7804086 0.8577610 0.8743279 0.8964646 0.9376250 0.9653985 0.9925747 1.0416112 1.0813999 1.1101772 1.1221235 1.1725249 1.1886436 1.1978472 1.2562641 1.2605338 1.2808740 1.2879071 1.3199803 1.3485721 1.3994642 1.4709642 1.4949255 1.6524226 1.7009342 1.7370256 1.7784211 1.8102738 1.8218972 1.8367767 1.8759955 1.9100054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.16000 0.14000 188 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849968 -3.3826176 -3.3824102 -3.3800482 -3.3764608 -3.3759063 -2.0033007 -2.0032860 -2.0031889 -2.0031643 -2.0030889 -2.0030500 -2.0023168 -2.0022643 -2.0021693 -2.0021015 -1.4565207 -0.4111176 -0.3807000 -0.3692877 -0.2453894 -0.1997110 0.2240951 0.2726807 0.2919389 0.3247386 0.3290146 0.3677346 0.3830314 0.4380288 0.4525141 0.4643747 0.4666058 0.4747571 0.5714797 0.5762498 0.6329255 0.6654561 0.7844747 0.8575766 0.8695544 0.9024763 0.9307308 0.9531135 0.9999008 1.0470740 1.1001415 1.1271722 1.1348975 1.1754050 1.1997932 1.2054995 1.2516026 1.2703881 1.2868252 1.2915126 1.3292954 1.3553943 1.4072512 1.4522341 1.4730915 1.6573496 1.6986571 1.7201766 1.7937767 1.8205532 1.8344310 1.8561783 1.8782166 1.9236262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.18000 0.14000 189 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850346 -3.3827612 -3.3822740 -3.3800181 -3.3764256 -3.3759392 -2.0033101 -2.0032997 -2.0031922 -2.0031693 -2.0030760 -2.0030162 -2.0023127 -2.0022727 -2.0021672 -2.0021025 -1.4559825 -0.4133332 -0.3782589 -0.3720908 -0.2395697 -0.2013725 0.2186058 0.2623648 0.2979556 0.3283895 0.3328948 0.3655753 0.3859500 0.4332607 0.4482921 0.4605651 0.4640426 0.4738421 0.5686510 0.5745484 0.6281201 0.6568609 0.7865952 0.8543638 0.8683096 0.9094367 0.9200746 0.9464561 1.0128461 1.0553277 1.1156528 1.1420160 1.1529504 1.1782999 1.2040832 1.2154437 1.2451445 1.2791543 1.2923064 1.2998235 1.3379684 1.3642999 1.4146606 1.4353144 1.4522011 1.6603814 1.6845304 1.7178124 1.8049810 1.8163990 1.8450825 1.8731825 1.8935468 1.9428370 1.9991350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.20000 0.14000 190 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850714 -3.3831127 -3.3819295 -3.3799880 -3.3763900 -3.3759711 -2.0033160 -2.0032933 -2.0031790 -2.0031608 -2.0030329 -2.0029880 -2.0022989 -2.0022703 -2.0021427 -2.0020911 -1.4554466 -0.4150566 -0.3760080 -0.3749133 -0.2341477 -0.2027341 0.2133563 0.2520191 0.3044171 0.3319726 0.3369565 0.3633592 0.3885427 0.4284037 0.4437097 0.4565396 0.4619663 0.4735159 0.5647777 0.5725393 0.6244765 0.6463460 0.7879428 0.8499484 0.8713763 0.9014766 0.9201711 0.9477793 1.0289330 1.0659122 1.1272962 1.1570369 1.1714352 1.1820173 1.2080390 1.2212814 1.2389908 1.2824700 1.2968308 1.3137474 1.3458727 1.3749043 1.4182856 1.4269144 1.4343900 1.6535795 1.6760926 1.7220058 1.8055612 1.8160109 1.8462809 1.8920945 1.9102589 1.9543286 1.9833790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.383 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.22000 0.14000 191 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851086 -3.3834595 -3.3815917 -3.3799590 -3.3763554 -3.3760028 -2.0033277 -2.0032963 -2.0031770 -2.0031647 -2.0030291 -2.0029826 -2.0023014 -2.0022922 -2.0021382 -2.0020940 -1.4549214 -0.4162873 -0.3779585 -0.3737561 -0.2292011 -0.2037768 0.2087653 0.2421364 0.3105053 0.3352743 0.3408014 0.3616458 0.3906807 0.4236447 0.4390076 0.4524595 0.4604936 0.4735627 0.5597344 0.5702137 0.6213146 0.6340962 0.7896025 0.8475621 0.8750652 0.8903365 0.9209490 0.9572256 1.0463299 1.0784785 1.1363251 1.1707654 1.1804323 1.1914986 1.2120887 1.2210998 1.2350729 1.2822314 1.3002807 1.3244643 1.3547674 1.3821601 1.4126290 1.4276810 1.4341504 1.6362707 1.6794721 1.7274712 1.7933450 1.8246377 1.8400903 1.9020948 1.9216643 1.9589715 1.9735712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 639.314 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.24000 0.14000 192 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851447 -3.3837957 -3.3812653 -3.3799306 -3.3763220 -3.3760337 -2.0033453 -2.0033025 -2.0031786 -2.0031653 -2.0030168 -2.0029785 -2.0023085 -2.0022959 -2.0021386 -2.0020895 -1.4544150 -0.4170343 -0.3808983 -0.3718356 -0.2247884 -0.2045024 0.2051047 0.2328970 0.3158419 0.3378797 0.3437846 0.3614717 0.3922696 0.4191470 0.4344215 0.4484853 0.4597381 0.4738368 0.5537077 0.5674363 0.6175527 0.6209563 0.7922127 0.8483201 0.8733319 0.8874636 0.9202615 0.9709449 1.0636455 1.0927891 1.1441442 1.1817218 1.1818601 1.1992520 1.2133867 1.2222622 1.2334358 1.2803886 1.3038450 1.3281570 1.3641777 1.3767173 1.4204814 1.4346704 1.4460643 1.6190343 1.6858199 1.7329277 1.7803219 1.8228747 1.8335779 1.9010214 1.9286550 1.9575883 1.9747198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.26000 0.14000 193 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851789 -3.3841152 -3.3809550 -3.3799041 -3.3762898 -3.3760631 -2.0033540 -2.0033075 -2.0031776 -2.0031668 -2.0030042 -2.0029659 -2.0023273 -2.0022962 -2.0021382 -2.0020809 -1.4539352 -0.4173172 -0.3838293 -0.3701469 -0.2209486 -0.2049326 0.2025347 0.2244079 0.3201818 0.3389024 0.3458303 0.3637631 0.3932768 0.4150584 0.4301324 0.4447793 0.4597551 0.4742318 0.5470018 0.5638219 0.6068760 0.6135710 0.7960175 0.8520625 0.8681107 0.8909310 0.9209572 0.9860487 1.0800795 1.1078378 1.1511232 1.1803935 1.1877382 1.1997330 1.2091812 1.2259108 1.2360330 1.2787623 1.3081179 1.3302376 1.3517147 1.3873523 1.4343357 1.4487653 1.4650689 1.6042459 1.6932837 1.7366837 1.7687838 1.7987342 1.8412264 1.8923812 1.9298894 1.9470225 1.9929863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.14000 194 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852113 -3.3844149 -3.3806657 -3.3798793 -3.3762607 -3.3760906 -2.0033797 -2.0033242 -2.0031834 -2.0031716 -2.0029831 -2.0029667 -2.0023318 -2.0023008 -2.0021340 -2.0020757 -1.4534893 -0.4171640 -0.3867220 -0.3687076 -0.2177052 -0.2050984 0.2011170 0.2167457 0.3233428 0.3378483 0.3478391 0.3680510 0.3937561 0.4115179 0.4262534 0.4414809 0.4605490 0.4746638 0.5399074 0.5585777 0.5946953 0.6077044 0.8008132 0.8563282 0.8675337 0.8940758 0.9247127 1.0011548 1.0953114 1.1214085 1.1569001 1.1750031 1.1853130 1.2006085 1.2070327 1.2215778 1.2422653 1.2792229 1.3106047 1.3314486 1.3414998 1.4015723 1.4455017 1.4682396 1.4906315 1.5926530 1.7006538 1.7351688 1.7610345 1.7733402 1.8474490 1.8801305 1.9140858 1.9546056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.30000 0.14000 195 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852402 -3.3846862 -3.3804024 -3.3798559 -3.3762332 -3.3761155 -2.0033812 -2.0033277 -2.0031751 -2.0031698 -2.0029526 -2.0029465 -2.0023451 -2.0023114 -2.0021332 -2.0020797 -1.4530839 -0.4166102 -0.3895574 -0.3675163 -0.2150748 -0.2050248 0.2008109 0.2099763 0.3251701 0.3356560 0.3499246 0.3732227 0.3938580 0.4087109 0.4228254 0.4387880 0.4620686 0.4750622 0.5326519 0.5506919 0.5852831 0.6009365 0.8057382 0.8589786 0.8738409 0.8969329 0.9316047 1.0152687 1.1083942 1.1299712 1.1605695 1.1671784 1.1811413 1.2018086 1.2061114 1.2172510 1.2445921 1.2824379 1.3011944 1.3352860 1.3472584 1.4134741 1.4569425 1.4885360 1.5206744 1.5849046 1.7046062 1.7278788 1.7435535 1.7664863 1.8495382 1.8695533 1.8971943 1.9634979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 903.379 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.32000 0.14000 196 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3849282 -3.3801687 -3.3798352 -3.3762090 -3.3761378 -2.0033931 -2.0033249 -2.0031714 -2.0031670 -2.0029429 -2.0029331 -2.0023628 -2.0023419 -2.0021388 -2.0020827 -1.4527249 -0.4156974 -0.3923222 -0.3665604 -0.2130734 -0.2047235 0.2013832 0.2042435 0.3255809 0.3332818 0.3518542 0.3783323 0.3937472 0.4069143 0.4198293 0.4369322 0.4641978 0.4753406 0.5253602 0.5401340 0.5792015 0.5937946 0.8095176 0.8641671 0.8802769 0.9031426 0.9405292 1.0269230 1.1137816 1.1339346 1.1555667 1.1655672 1.1813193 1.2018522 1.2040640 1.2150340 1.2436853 1.2854432 1.2874821 1.3450538 1.3593478 1.4224298 1.4694359 1.5068919 1.5528518 1.5814298 1.6986314 1.7107583 1.7358586 1.7696388 1.8438986 1.8605133 1.8882228 1.9679566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.14000 197 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851366 -3.3799684 -3.3798178 -3.3761884 -3.3761570 -2.0034069 -2.0033294 -2.0031736 -2.0031667 -2.0029415 -2.0029287 -2.0023723 -2.0023519 -2.0021397 -2.0020810 -1.4524176 -0.4144706 -0.3950061 -0.3658192 -0.2116937 -0.2042112 0.1989900 0.2031920 0.3247766 0.3311205 0.3535379 0.3825205 0.3935719 0.4064615 0.4172400 0.4362682 0.4668050 0.4753800 0.5179808 0.5284363 0.5755473 0.5869318 0.8114893 0.8734125 0.8829763 0.9150032 0.9505006 1.0340739 1.1056906 1.1426344 1.1454420 1.1690270 1.1822034 1.2008604 1.2019648 1.2147542 1.2415305 1.2708769 1.2918899 1.3561008 1.3757146 1.4295404 1.4810243 1.5211738 1.5790562 1.5891411 1.6834698 1.6913249 1.7398098 1.7738049 1.8360628 1.8476298 1.8899748 1.9659381 1.9984133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.14000 198 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853072 -3.3853069 -3.3798037 -3.3798033 -3.3761728 -3.3761717 -2.0034026 -2.0033510 -2.0031747 -2.0031703 -2.0029314 -2.0029221 -2.0023714 -2.0023552 -2.0021518 -2.0020765 -1.4521664 -0.4129763 -0.3976013 -0.3652677 -0.2108594 -0.2035608 0.1951106 0.2050427 0.3233636 0.3291135 0.3549419 0.3851344 0.3934199 0.4073904 0.4150635 0.4373119 0.4696807 0.4749976 0.5099932 0.5177831 0.5733028 0.5809137 0.8120489 0.8811544 0.8885309 0.9293865 0.9610830 1.0344536 1.0927243 1.1362043 1.1536814 1.1705334 1.1815200 1.1989066 1.2036321 1.2152077 1.2383322 1.2581674 1.2959368 1.3662048 1.3954641 1.4364411 1.4890979 1.5291078 1.5853745 1.6199244 1.6640477 1.6794670 1.7430148 1.7792246 1.8263847 1.8372531 1.8955874 1.9539901 1.9831145 1.9952145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.14000 199 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854378 -3.3853209 -3.3797924 -3.3796781 -3.3761843 -3.3761593 -2.0034003 -2.0033520 -2.0031779 -2.0031692 -2.0029250 -2.0029142 -2.0023898 -2.0023642 -2.0021556 -2.0020811 -1.4519748 -0.4112642 -0.4000975 -0.3648808 -0.2104214 -0.2029079 0.1921542 0.2070099 0.3219830 0.3271982 0.3560337 0.3862677 0.3933215 0.4089350 0.4133714 0.4405696 0.4717738 0.4744703 0.5012003 0.5099721 0.5719028 0.5761427 0.8119187 0.8813969 0.9031521 0.9419785 0.9727504 1.0282540 1.0782833 1.1305241 1.1633632 1.1701458 1.1823265 1.1967257 1.2062451 1.2154663 1.2326061 1.2497118 1.2990756 1.3741232 1.4170620 1.4444186 1.4920522 1.5290677 1.5924147 1.6426580 1.6538546 1.6730724 1.7451670 1.7858133 1.8150065 1.8289281 1.9019149 1.9373384 1.9709870 1.9868875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.14000 200 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855258 -3.3853306 -3.3797849 -3.3795933 -3.3761927 -3.3761502 -2.0034084 -2.0033539 -2.0031831 -2.0031690 -2.0029245 -2.0029214 -2.0023929 -2.0023628 -2.0021580 -2.0020765 -1.4518455 -0.4093947 -0.4024682 -0.3646364 -0.2102232 -0.2023923 0.1901760 0.2086349 0.3210023 0.3255747 0.3567815 0.3865855 0.3932726 0.4100537 0.4123263 0.4460687 0.4690433 0.4764122 0.4940489 0.5046119 0.5710705 0.5728591 0.8116116 0.8809947 0.9190647 0.9479772 0.9864271 1.0194517 1.0630996 1.1270826 1.1709801 1.1729457 1.1831883 1.1936783 1.2083211 1.2147293 1.2249365 1.2461496 1.3011869 1.3795622 1.4375019 1.4545520 1.4896465 1.5217594 1.5991890 1.6336125 1.6713575 1.6727672 1.7520167 1.7918249 1.8054490 1.8155555 1.9083185 1.9269088 1.9585304 1.9796479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.42000 0.14000 201 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855698 -3.3853354 -3.3797811 -3.3795499 -3.3761966 -3.3761456 -2.0033977 -2.0033545 -2.0031782 -2.0031650 -2.0029264 -2.0029103 -2.0023966 -2.0023558 -2.0021591 -2.0020714 -1.4517804 -0.4075489 -0.4045579 -0.3645184 -0.2101518 -0.2021109 0.1891859 0.2095543 0.3205317 0.3246081 0.3571626 0.3866223 0.3932560 0.4103462 0.4120367 0.4526585 0.4633670 0.4782019 0.4906045 0.5015588 0.5707112 0.5711661 0.8114017 0.8807267 0.9337711 0.9448688 0.9999674 1.0117046 1.0511982 1.1251268 1.1759422 1.1779173 1.1830311 1.1905429 1.2086166 1.2143144 1.2200421 1.2449548 1.3022714 1.3822206 1.4498258 1.4685044 1.4823938 1.5127011 1.6036185 1.6271718 1.6737841 1.6808047 1.7682537 1.7921135 1.7956076 1.8036166 1.9124825 1.9256135 1.9486033 1.9745003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.14000 202 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848889 -3.3847472 -3.3802457 -3.3801060 -3.3766933 -3.3756921 -2.0032472 -2.0031859 -2.0031688 -2.0031617 -2.0031461 -2.0030687 -2.0022786 -2.0022424 -2.0021694 -2.0021325 -1.4601209 -0.3994295 -0.3745746 -0.3571568 -0.2969330 -0.1819341 0.2097457 0.2965433 0.3050500 0.3113132 0.3574876 0.3621150 0.3754269 0.4560302 0.4583561 0.4916736 0.5012362 0.5040559 0.5574156 0.6118342 0.6924162 0.7094656 0.7213308 0.8346960 0.8539778 0.8938033 0.9290545 0.9574696 0.9801647 1.0045710 1.0750133 1.1120313 1.1353292 1.1503348 1.1616915 1.1787608 1.1925567 1.2175546 1.2585688 1.2703022 1.3019235 1.3554351 1.3796747 1.5101140 1.5779584 1.5899433 1.6144640 1.6230539 1.6671310 1.6778923 1.8011818 1.9124681 1.9624986 1.9735979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.14000 203 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849747 -3.3847381 -3.3802532 -3.3800188 -3.3767023 -3.3756838 -2.0032308 -2.0031836 -2.0031659 -2.0031532 -2.0031466 -2.0030830 -2.0022550 -2.0022504 -2.0021705 -2.0021134 -1.4602588 -0.4001616 -0.3705269 -0.3584983 -0.2996633 -0.1810494 0.2073130 0.2971972 0.3049685 0.3122255 0.3561261 0.3637755 0.3777477 0.4564469 0.4577444 0.4928318 0.5030996 0.5079200 0.5533364 0.6163297 0.6873556 0.7107196 0.7280800 0.8280636 0.8550989 0.8958325 0.9177564 0.9548867 0.9759396 1.0048274 1.0846603 1.1097612 1.1416191 1.1553408 1.1655364 1.1757711 1.1943663 1.2120903 1.2559705 1.2662363 1.3005683 1.3543729 1.3995028 1.4970174 1.5647838 1.5851910 1.6086324 1.6194558 1.6573450 1.6728064 1.8134884 1.9094399 1.9714149 1.9834531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.14000 204 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850179 -3.3847338 -3.3802573 -3.3799755 -3.3767069 -3.3756796 -2.0032553 -2.0031869 -2.0031656 -2.0031495 -2.0031456 -2.0030875 -2.0022639 -2.0022528 -2.0021691 -2.0021249 -1.4603284 -0.4005327 -0.3676207 -0.3599953 -0.3010798 -0.1805984 0.2060688 0.2973685 0.3049001 0.3129248 0.3554057 0.3643070 0.3792386 0.4567050 0.4573835 0.4934119 0.5040124 0.5103310 0.5508000 0.6189568 0.6840734 0.7114105 0.7325136 0.8233636 0.8564658 0.9008357 0.9083354 0.9520555 0.9741023 1.0056529 1.0936073 1.1056272 1.1363983 1.1630717 1.1716008 1.1780421 1.1894227 1.2098097 1.2542333 1.2637285 1.2995660 1.3537014 1.4144593 1.4865284 1.5544969 1.5878035 1.5991922 1.6199518 1.6532704 1.6699493 1.8206255 1.9079133 1.9770262 1.9852670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.16000 0.00000 0.16000 205 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847027 -3.3846810 -3.3803173 -3.3802964 -3.3766638 -3.3757192 -2.0032614 -2.0031885 -2.0031716 -2.0031665 -2.0031578 -2.0030704 -2.0022738 -2.0022533 -2.0021749 -2.0021271 -1.4596688 -0.3974113 -0.3835656 -0.3561009 -0.2881529 -0.1850877 0.2177639 0.2912640 0.3062851 0.3109454 0.3527196 0.3615857 0.3721471 0.4546308 0.4603971 0.4879237 0.4940108 0.4965287 0.5667361 0.6005718 0.6933803 0.7018868 0.7201616 0.8385427 0.8600793 0.9008669 0.9565002 0.9583559 0.9830739 1.0153879 1.0626392 1.0974856 1.1089778 1.1538217 1.1641926 1.1711712 1.1996544 1.2320713 1.2659840 1.2786956 1.3033375 1.3520928 1.3563669 1.5249823 1.5888588 1.6233859 1.6253367 1.6422567 1.6929258 1.7028962 1.7736457 1.9138724 1.9348686 1.9382285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 652.574 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.18000 0.02000 0.16000 206 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847129 -3.3845054 -3.3804956 -3.3802900 -3.3766455 -3.3757366 -2.0032689 -2.0032106 -2.0031775 -2.0031727 -2.0031627 -2.0030732 -2.0022923 -2.0022727 -2.0021805 -2.0021353 -1.4593814 -0.3960768 -0.3880715 -0.3560594 -0.2832750 -0.1868818 0.2223447 0.2876229 0.3072797 0.3115020 0.3458673 0.3640978 0.3710870 0.4537862 0.4612741 0.4855151 0.4895979 0.4930162 0.5712088 0.5943483 0.6900805 0.6964289 0.7267727 0.8388724 0.8648560 0.9051331 0.9571357 0.9743970 0.9795443 1.0224011 1.0602333 1.0808032 1.1091081 1.1426933 1.1667801 1.1698453 1.2095535 1.2384385 1.2698678 1.2819629 1.3006129 1.3435283 1.3582779 1.5296769 1.5965772 1.6172664 1.6501617 1.6542245 1.6978585 1.7224822 1.7679734 1.9055511 1.9159719 1.9354842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1008.523 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.04000 0.16000 207 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847363 -3.3842851 -3.3807180 -3.3802715 -3.3766221 -3.3757575 -2.0032776 -2.0032271 -2.0031757 -2.0031662 -2.0031562 -2.0030767 -2.0023152 -2.0022862 -2.0021675 -2.0021354 -1.4590402 -0.3955243 -0.3914208 -0.3566374 -0.2777925 -0.1889249 0.2272194 0.2833223 0.3086431 0.3127641 0.3372263 0.3669065 0.3706686 0.4527752 0.4619572 0.4827330 0.4848675 0.4895776 0.5748751 0.5886267 0.6820125 0.6918093 0.7371055 0.8411563 0.8676323 0.9091508 0.9586683 0.9735113 0.9918385 1.0265988 1.0547477 1.0748939 1.1123732 1.1267938 1.1661657 1.1750334 1.2209117 1.2442174 1.2743368 1.2850456 1.2959025 1.3386430 1.3640802 1.5281038 1.5950471 1.6177800 1.6651248 1.6812537 1.7006061 1.7400022 1.7718056 1.8858588 1.8970203 1.9426565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.06000 0.16000 208 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847641 -3.3840331 -3.3809735 -3.3802498 -3.3765966 -3.3757811 -2.0032866 -2.0032371 -2.0031762 -2.0031697 -2.0031483 -2.0030857 -2.0023215 -2.0022941 -2.0021707 -2.0021354 -1.4586512 -0.3983640 -0.3909314 -0.3577493 -0.2718900 -0.1911379 0.2316745 0.2792504 0.3102819 0.3144309 0.3277216 0.3699036 0.3704667 0.4514423 0.4622045 0.4796779 0.4802459 0.4861014 0.5774645 0.5837388 0.6724907 0.6874601 0.7482583 0.8458863 0.8685682 0.9103997 0.9561484 0.9738045 1.0061305 1.0250709 1.0494394 1.0819687 1.1013100 1.1282714 1.1670510 1.1800021 1.2320496 1.2501718 1.2780814 1.2848381 1.2942386 1.3375899 1.3712152 1.5217394 1.5789224 1.6273550 1.6814558 1.7006913 1.7141078 1.7540666 1.7827027 1.8634983 1.8826380 1.9434195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 849.677 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.08000 0.16000 209 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847947 -3.3837531 -3.3812561 -3.3802253 -3.3765680 -3.3758075 -2.0032854 -2.0032464 -2.0031890 -2.0031636 -2.0031473 -2.0030818 -2.0023180 -2.0022688 -2.0021730 -2.0021225 -1.4582208 -0.4022298 -0.3889295 -0.3593087 -0.2657325 -0.1934349 0.2345788 0.2766385 0.3109019 0.3154362 0.3201366 0.3700721 0.3731445 0.4495818 0.4617571 0.4760207 0.4764478 0.4826801 0.5779486 0.5808215 0.6628525 0.6830377 0.7589116 0.8527592 0.8682854 0.9078840 0.9499166 0.9789775 1.0053540 1.0315550 1.0510104 1.0869396 1.0917436 1.1421612 1.1688210 1.1849640 1.2423819 1.2561399 1.2781266 1.2834833 1.2985384 1.3387870 1.3796858 1.5117213 1.5574867 1.6356177 1.6919641 1.7154800 1.7432245 1.7634951 1.7952895 1.8447675 1.8733986 1.9344989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.10000 0.16000 210 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848275 -3.3834508 -3.3815626 -3.3801987 -3.3765371 -3.3758362 -2.0032911 -2.0032633 -2.0031910 -2.0031629 -2.0031324 -2.0030694 -2.0022997 -2.0022660 -2.0021638 -2.0021135 -1.4577563 -0.4059155 -0.3866070 -0.3612373 -0.2594662 -0.1957295 0.2347254 0.2765903 0.3039646 0.3164894 0.3207552 0.3694335 0.3764220 0.4469760 0.4603847 0.4723747 0.4731553 0.4794638 0.5754181 0.5808517 0.6536203 0.6784340 0.7681216 0.8601738 0.8681789 0.9018516 0.9456435 0.9808086 0.9976072 1.0372502 1.0584181 1.0863118 1.1014219 1.1594173 1.1715066 1.1897322 1.2514659 1.2600126 1.2758853 1.2852523 1.3057207 1.3413369 1.3890996 1.4985424 1.5336331 1.6420417 1.6954948 1.7393462 1.7610543 1.7725897 1.8082406 1.8352128 1.8710875 1.9221047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.12000 0.16000 211 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848624 -3.3831296 -3.3818890 -3.3801707 -3.3765045 -3.3758664 -2.0032939 -2.0032801 -2.0031815 -2.0031650 -2.0031153 -2.0030519 -2.0023007 -2.0022581 -2.0021625 -2.0021074 -1.4572653 -0.4092309 -0.3841593 -0.3634665 -0.2532212 -0.1979372 0.2319564 0.2783486 0.2949976 0.3191674 0.3236297 0.3683963 0.3797146 0.4435369 0.4580084 0.4692175 0.4699218 0.4766844 0.5729321 0.5807090 0.6451638 0.6733920 0.7751487 0.8620260 0.8730230 0.8952493 0.9433776 0.9756815 0.9918829 1.0368171 1.0733597 1.0973053 1.1127961 1.1720337 1.1795768 1.1943788 1.2575253 1.2614981 1.2784894 1.2870274 1.3141465 1.3452855 1.3990071 1.4825127 1.5092624 1.6469711 1.6988406 1.7466665 1.7625364 1.7990286 1.8235473 1.8344596 1.8739919 1.9144399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.14000 0.16000 212 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848992 -3.3827961 -3.3822291 -3.3801416 -3.3764704 -3.3758980 -2.0033006 -2.0032852 -2.0031901 -2.0031660 -2.0031001 -2.0030547 -2.0023200 -2.0022639 -2.0021697 -2.0021034 -1.4567560 -0.4121047 -0.3816795 -0.3659357 -0.2471165 -0.1999798 0.2273094 0.2760757 0.2918428 0.3222791 0.3270418 0.3669400 0.3829374 0.4393764 0.4547503 0.4661261 0.4668811 0.4746120 0.5707216 0.5798961 0.6378202 0.6674578 0.7796864 0.8599817 0.8754754 0.8963737 0.9388524 0.9656108 0.9923650 1.0400443 1.0891486 1.1123670 1.1271063 1.1753225 1.1942280 1.1998454 1.2518618 1.2716964 1.2830576 1.2894353 1.3232216 1.3511651 1.4092535 1.4644990 1.4856481 1.6509335 1.7019048 1.7266191 1.7805232 1.8194189 1.8350128 1.8467603 1.8743258 1.9195207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.16000 0.16000 213 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849362 -3.3825778 -3.3824538 -3.3801115 -3.3764355 -3.3759306 -2.0033073 -2.0032984 -2.0031908 -2.0031718 -2.0030822 -2.0030313 -2.0023179 -2.0022713 -2.0021762 -2.0021037 -1.4562366 -0.4144977 -0.3792412 -0.3685899 -0.2412593 -0.2017915 0.2219212 0.2674608 0.2961359 0.3256054 0.3308028 0.3651277 0.3859849 0.4347484 0.4508155 0.4627673 0.4641692 0.4733603 0.5683045 0.5784630 0.6318519 0.6600987 0.7821378 0.8566841 0.8732114 0.9059445 0.9289735 0.9575419 1.0000530 1.0470486 1.1022521 1.1301149 1.1436877 1.1779676 1.2010847 1.2100423 1.2449358 1.2806800 1.2879115 1.2954230 1.3323690 1.3593574 1.4195285 1.4466613 1.4634171 1.6541912 1.6975236 1.7133919 1.7937923 1.8210448 1.8491482 1.8680096 1.8760792 1.9334612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.18000 0.16000 214 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849737 -3.3829296 -3.3821086 -3.3800813 -3.3764003 -3.3759627 -2.0033124 -2.0032959 -2.0031805 -2.0031682 -2.0030420 -2.0029975 -2.0022997 -2.0022717 -2.0021577 -2.0020933 -1.4557155 -0.4163883 -0.3769112 -0.3713788 -0.2357463 -0.2033234 0.2165645 0.2575728 0.3022304 0.3290017 0.3347585 0.3631395 0.3887343 0.4299299 0.4464305 0.4591233 0.4619153 0.4727913 0.5651289 0.5764862 0.6272842 0.6509182 0.7835598 0.8525846 0.8731228 0.9082706 0.9242199 0.9541983 1.0128308 1.0567393 1.1125650 1.1490944 1.1608341 1.1802316 1.2054037 1.2183761 1.2378849 1.2842223 1.2919612 1.3074484 1.3409675 1.3699982 1.4290148 1.4328933 1.4435912 1.6558908 1.6800582 1.7157593 1.8047636 1.8131774 1.8533028 1.8858341 1.8899644 1.9439777 1.9864422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.20000 0.16000 215 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3832790 -3.3817671 -3.3800516 -3.3763650 -3.3759950 -2.0033205 -2.0032981 -2.0031790 -2.0031651 -2.0030288 -2.0029810 -2.0022956 -2.0022748 -2.0021416 -2.0020893 -1.4552008 -0.4177691 -0.3748665 -0.3741391 -0.2306588 -0.2045483 0.2117251 0.2478223 0.3083544 0.3322837 0.3386475 0.3613615 0.3910529 0.4251440 0.4418256 0.4553333 0.4602513 0.4726900 0.5608493 0.5740161 0.6237336 0.6399026 0.7851047 0.8492350 0.8754536 0.8969352 0.9294915 0.9579316 1.0284568 1.0686214 1.1214652 1.1660553 1.1775025 1.1820069 1.2092023 1.2205158 1.2322894 1.2850021 1.2950324 1.3184562 1.3499115 1.3809477 1.4200980 1.4333375 1.4404568 1.6486798 1.6712634 1.7205681 1.8009715 1.8149829 1.8455643 1.8948596 1.9066067 1.9511661 1.9785285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1004.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.38000 0.22000 0.16000 216 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850470 -3.3836209 -3.3814341 -3.3800226 -3.3763308 -3.3760262 -2.0033310 -2.0032999 -2.0031770 -2.0031627 -2.0030178 -2.0029813 -2.0022938 -2.0022781 -2.0021389 -2.0020859 -1.4547006 -0.4186427 -0.3772660 -0.3727194 -0.2260588 -0.2054624 0.2077163 0.2385689 0.3139285 0.3351292 0.3420005 0.3605190 0.3928202 0.4205766 0.4372190 0.4515668 0.4593075 0.4728789 0.5554652 0.5710151 0.6204161 0.6275311 0.7875338 0.8480645 0.8771759 0.8883418 0.9302706 0.9696887 1.0453211 1.0822231 1.1296885 1.1787272 1.1817521 1.1928086 1.2137859 1.2151609 1.2305675 1.2838657 1.2976376 1.3233470 1.3609857 1.3805638 1.4193254 1.4391960 1.4508671 1.6323864 1.6741233 1.7255180 1.7879870 1.8176035 1.8336263 1.8935218 1.9207591 1.9595047 1.9730303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.24000 0.16000 217 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850821 -3.3839495 -3.3811151 -3.3799950 -3.3762979 -3.3760564 -2.0033509 -2.0033051 -2.0031768 -2.0031647 -2.0030120 -2.0029804 -2.0023119 -2.0022959 -2.0021400 -2.0020872 -1.4542227 -0.4190229 -0.3802456 -0.3709837 -0.2219861 -0.2060862 0.2047331 0.2299761 0.3186558 0.3369190 0.3444029 0.3615749 0.3939666 0.4163810 0.4328119 0.4479806 0.4591606 0.4732302 0.5492188 0.5672363 0.6144491 0.6167090 0.7911886 0.8497334 0.8725858 0.8898288 0.9291750 0.9848537 1.0622888 1.0968753 1.1373937 1.1796651 1.1862433 1.1998620 1.2091042 1.2219523 1.2278138 1.2818472 1.3008646 1.3252064 1.3598120 1.3803389 1.4340566 1.4537446 1.4642395 1.6164174 1.6803060 1.7295775 1.7750624 1.7963415 1.8383464 1.8855327 1.9323008 1.9487150 1.9886887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.26000 0.16000 218 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851151 -3.3842592 -3.3808144 -3.3799688 -3.3762672 -3.3760849 -2.0033632 -2.0033098 -2.0031767 -2.0031638 -2.0029821 -2.0029631 -2.0023067 -2.0022937 -2.0021344 -2.0020755 -1.4537742 -0.4189325 -0.3832376 -0.3694898 -0.2184605 -0.2064562 0.2028739 0.2221459 0.3223408 0.3369627 0.3462791 0.3647203 0.3945220 0.4127013 0.4287530 0.4447235 0.4598256 0.4736516 0.5424239 0.5621536 0.6023985 0.6115451 0.7961274 0.8536541 0.8682120 0.8951870 0.9289774 1.0004961 1.0788993 1.1113603 1.1444495 1.1740371 1.1856468 1.2011383 1.2076443 1.2234889 1.2310820 1.2808720 1.3054524 1.3277167 1.3436798 1.3948058 1.4497620 1.4699882 1.4860412 1.6030859 1.6879761 1.7309149 1.7634162 1.7698408 1.8457226 1.8749106 1.9239775 1.9532653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.16000 219 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851454 -3.3845464 -3.3805378 -3.3799453 -3.3762392 -3.3761111 -2.0033807 -2.0033193 -2.0031802 -2.0031703 -2.0029647 -2.0029554 -2.0023421 -2.0023098 -2.0021364 -2.0020834 -1.4533618 -0.4184027 -0.3862171 -0.3682448 -0.2154922 -0.2066099 0.2021392 0.2151519 0.3247979 0.3355272 0.3481541 0.3691009 0.3946020 0.4096843 0.4251178 0.4419580 0.4612343 0.4740583 0.5353546 0.5550231 0.5923243 0.6052840 0.8019670 0.8570807 0.8695307 0.9005870 0.9312606 1.0151619 1.0944063 1.1232763 1.1493947 1.1651871 1.1796816 1.2027922 1.2069795 1.2190602 1.2365324 1.2820725 1.3064169 1.3270329 1.3387924 1.4097956 1.4616158 1.4876123 1.5146006 1.5932747 1.6954225 1.7265744 1.7396183 1.7611835 1.8484619 1.8673302 1.9063960 1.9642385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 632.418 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.30000 0.16000 220 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848029 -3.3802885 -3.3799230 -3.3762138 -3.3761348 -2.0033809 -2.0033398 -2.0031757 -2.0031702 -2.0029545 -2.0029343 -2.0023571 -2.0023218 -2.0021540 -2.0020764 -1.4529917 -0.4174721 -0.3891659 -0.3672390 -0.2131054 -0.2065565 0.2024155 0.2090727 0.3258396 0.3335816 0.3499558 0.3737832 0.3943976 0.4075384 0.4219248 0.4398927 0.4632810 0.4743695 0.5282084 0.5455848 0.5851137 0.5982564 0.8076847 0.8599506 0.8761596 0.9058318 0.9368148 1.0273502 1.1073063 1.1295175 1.1496984 1.1566804 1.1771996 1.2034463 1.2060463 1.2162792 1.2379066 1.2854614 1.2951318 1.3322245 1.3471538 1.4230099 1.4711561 1.5053078 1.5461898 1.5877161 1.6988600 1.7107289 1.7236396 1.7621235 1.8424596 1.8658780 1.8920979 1.9703747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.16000 221 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850284 -3.3800709 -3.3799038 -3.3761913 -3.3761558 -2.0034030 -2.0033377 -2.0031722 -2.0031691 -2.0029446 -2.0029330 -2.0023662 -2.0023417 -2.0021549 -2.0020813 -1.4526691 -0.4161846 -0.3920702 -0.3664532 -0.2113629 -0.2062524 0.2028813 0.2045792 0.3254457 0.3317813 0.3515668 0.3780017 0.3940785 0.4064989 0.4191499 0.4387834 0.4657787 0.4744869 0.5210535 0.5347444 0.5804109 0.5910878 0.8119399 0.8660465 0.8826926 0.9128251 0.9451959 1.0349287 1.1102966 1.1338352 1.1428687 1.1564370 1.1792247 1.2029191 1.2034134 1.2150657 1.2368882 1.2804064 1.2897957 1.3427734 1.3604886 1.4331529 1.4796896 1.5199876 1.5765835 1.5887544 1.6864201 1.6929868 1.7259503 1.7657640 1.8349301 1.8575406 1.8888599 1.9698344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.16000 222 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852181 -3.3852177 -3.3798885 -3.3798877 -3.3761733 -3.3761725 -2.0034129 -2.0033413 -2.0031769 -2.0031708 -2.0029326 -2.0029271 -2.0023723 -2.0023511 -2.0021519 -2.0020793 -1.4523988 -0.4145880 -0.3949177 -0.3658617 -0.2103110 -0.2056551 0.1993352 0.2056188 0.3241292 0.3301345 0.3529590 0.3811285 0.3937677 0.4067067 0.4167722 0.4389921 0.4685071 0.4742865 0.5137637 0.5240845 0.5773727 0.5844323 0.8141933 0.8762333 0.8865543 0.9227923 0.9555364 1.0355237 1.1011447 1.1351285 1.1443418 1.1599799 1.1796071 1.2010027 1.2025693 1.2148818 1.2351271 1.2667659 1.2939508 1.3544702 1.3777776 1.4402050 1.4864797 1.5288069 1.5860707 1.6141427 1.6661186 1.6834516 1.7323565 1.7709203 1.8292454 1.8441240 1.8927438 1.9618624 1.9858201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1027.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.52000 0.36000 0.16000 223 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853689 -3.3852337 -3.3798750 -3.3797431 -3.3761868 -3.3761576 -2.0033976 -2.0033418 -2.0031752 -2.0031682 -2.0029325 -2.0029180 -2.0023729 -2.0023682 -2.0021568 -2.0020793 -1.4521845 -0.4127346 -0.3976939 -0.3654375 -0.2098233 -0.2048832 0.1960479 0.2075817 0.3226464 0.3284322 0.3541054 0.3829292 0.3935257 0.4078732 0.4147954 0.4409326 0.4706955 0.4739747 0.5061322 0.5152357 0.5753555 0.5788482 0.8149844 0.8859953 0.8918575 0.9335640 0.9673672 1.0288577 1.0878421 1.1308182 1.1556926 1.1628103 1.1783136 1.1987129 1.2040923 1.2151236 1.2324223 1.2553699 1.2974106 1.3656096 1.3979773 1.4453631 1.4897806 1.5298884 1.5907345 1.6411188 1.6536708 1.6771398 1.7386407 1.7776009 1.8236168 1.8327335 1.8969058 1.9459982 1.9696465 1.9916982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.16000 224 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854785 -3.3852457 -3.3798657 -3.3796375 -3.3761970 -3.3761467 -2.0034071 -2.0033429 -2.0031821 -2.0031691 -2.0029332 -2.0029278 -2.0023883 -2.0023602 -2.0021619 -2.0020780 -1.4520293 -0.4106864 -0.4003718 -0.3651552 -0.2096523 -0.2041712 0.1936767 0.2094169 0.3214745 0.3267699 0.3549662 0.3837194 0.3933627 0.4092914 0.4132429 0.4448297 0.4694714 0.4754598 0.4990689 0.5088581 0.5737621 0.5749599 0.8150764 0.8872577 0.9063397 0.9413120 0.9804503 1.0184843 1.0729608 1.1281443 1.1645716 1.1668944 1.1782557 1.1958447 1.2063588 1.2143288 1.2278472 1.2477909 1.2998847 1.3750041 1.4191564 1.4502738 1.4884260 1.5234960 1.5947289 1.6384970 1.6697963 1.6766299 1.7472968 1.7847592 1.8154265 1.8238190 1.8996261 1.9291682 1.9554190 1.9840747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 816.954 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.16000 225 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852530 -3.3798601 -3.3795727 -3.3762031 -3.3761401 -2.0033995 -2.0033516 -2.0031809 -2.0031684 -2.0029306 -2.0029229 -2.0023974 -2.0023547 -2.0021624 -2.0020738 -1.4519353 -0.4085601 -0.4028633 -0.3649946 -0.2096112 -0.2036899 0.1922505 0.2107139 0.3207933 0.3254977 0.3555009 0.3839787 0.3932734 0.4104114 0.4121246 0.4503114 0.4651285 0.4774535 0.4945011 0.5047525 0.5717187 0.5736956 0.8149693 0.8873712 0.9214873 0.9424781 0.9933773 1.0091828 1.0593417 1.1256579 1.1682104 1.1749452 1.1799578 1.1922397 1.2073329 1.2134264 1.2225402 1.2443752 1.3013351 1.3814476 1.4370086 1.4573360 1.4825117 1.5135547 1.5969648 1.6340255 1.6764213 1.6850010 1.7629694 1.7904150 1.8041173 1.8151544 1.9004752 1.9208338 1.9430853 1.9786133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.42000 0.16000 226 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855669 -3.3852552 -3.3798581 -3.3795512 -3.3762053 -3.3761377 -2.0033874 -2.0033516 -2.0031794 -2.0031655 -2.0029362 -2.0029175 -2.0023967 -2.0023541 -2.0021617 -2.0020774 -1.4519038 -0.4071378 -0.4044052 -0.3649425 -0.2096066 -0.2035214 0.1917744 0.2111824 0.3205841 0.3250106 0.3556826 0.3840294 0.3932458 0.4110670 0.4114708 0.4546409 0.4610931 0.4782670 0.4930644 0.5032518 0.5708874 0.5734220 0.8149099 0.8873659 0.9318441 0.9379498 1.0025271 1.0026690 1.0530186 1.1245228 1.1698163 1.1791505 1.1810773 1.1899606 1.2070469 1.2133467 1.2204440 1.2434836 1.3018446 1.3837468 1.4435998 1.4666366 1.4744097 1.5083590 1.5976353 1.6327642 1.6781484 1.6880893 1.7833623 1.7855880 1.7928243 1.8121863 1.8999785 1.9206998 1.9368135 1.9766186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.16000 227 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848386 -3.3846750 -3.3803201 -3.3801576 -3.3766789 -3.3757050 -2.0032383 -2.0031867 -2.0031683 -2.0031660 -2.0031541 -2.0030639 -2.0022790 -2.0022629 -2.0021722 -2.0021295 -1.4598977 -0.3985903 -0.3789582 -0.3568256 -0.2922274 -0.1836130 0.2138919 0.2937531 0.3055711 0.3112566 0.3571095 0.3594698 0.3741944 0.4553855 0.4594880 0.4898837 0.4973816 0.5004708 0.5618337 0.6069266 0.6904144 0.7053435 0.7216257 0.8379508 0.8553984 0.8986890 0.9435747 0.9561647 0.9811690 1.0120482 1.0678730 1.1019577 1.1249968 1.1530368 1.1618200 1.1762479 1.1942907 1.2255334 1.2628038 1.2748547 1.3037512 1.3500541 1.3718407 1.5145105 1.5830487 1.6011252 1.6290797 1.6322030 1.6849075 1.6874560 1.7850191 1.9096598 1.9475264 1.9565757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.16000 228 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849453 -3.3846632 -3.3803291 -3.3800502 -3.3766902 -3.3756948 -2.0032387 -2.0031871 -2.0031695 -2.0031606 -2.0031491 -2.0030823 -2.0022815 -2.0022579 -2.0021787 -2.0021283 -1.4600641 -0.3994746 -0.3745895 -0.3582167 -0.2953048 -0.1825162 0.2109802 0.2950988 0.3050479 0.3121832 0.3577057 0.3594037 0.3767977 0.4560738 0.4586580 0.4913288 0.4996162 0.5044588 0.5571220 0.6128224 0.6840926 0.7072265 0.7277037 0.8338192 0.8548555 0.8993972 0.9305487 0.9543342 0.9764919 1.0127994 1.0756981 1.1013186 1.1437977 1.1467574 1.1641347 1.1746892 1.1948789 1.2189227 1.2608385 1.2709325 1.3028134 1.3478733 1.3919254 1.5013050 1.5723140 1.5903777 1.6191019 1.6337325 1.6731711 1.6816484 1.7973336 1.9048640 1.9589721 1.9696121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.16000 229 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850104 -3.3846565 -3.3803346 -3.3799848 -3.3766968 -3.3756886 -2.0032307 -2.0031879 -2.0031653 -2.0031489 -2.0031458 -2.0030809 -2.0022743 -2.0022515 -2.0021724 -2.0021148 -1.4601650 -0.4000184 -0.3709356 -0.3600013 -0.2972222 -0.1818401 0.2091789 0.2956780 0.3047147 0.3130973 0.3566776 0.3602449 0.3788719 0.4566983 0.4579522 0.4922175 0.5009435 0.5075243 0.5535264 0.6172798 0.6786130 0.7084510 0.7330602 0.8285520 0.8568911 0.9031119 0.9193591 0.9511217 0.9738534 1.0142062 1.0847956 1.0988295 1.1375265 1.1607514 1.1704853 1.1707586 1.1929249 1.2146423 1.2596518 1.2677957 1.3019793 1.3466614 1.4108224 1.4887016 1.5585952 1.5917418 1.6073329 1.6356701 1.6671096 1.6777865 1.8066925 1.9019107 1.9655661 1.9763756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.16000 230 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850322 -3.3846537 -3.3803374 -3.3799637 -3.3766994 -3.3756869 -2.0032530 -2.0031914 -2.0031905 -2.0031622 -2.0031486 -2.0030788 -2.0022780 -2.0022558 -2.0021700 -2.0021342 -1.4601989 -0.4002018 -0.3692478 -0.3610523 -0.2978735 -0.1816120 0.2085688 0.2958322 0.3046004 0.3134658 0.3563116 0.3604632 0.3796412 0.4571670 0.4574561 0.4925026 0.5013910 0.5087028 0.5521439 0.6190016 0.6764625 0.7088841 0.7351568 0.8263049 0.8579628 0.9086773 0.9112794 0.9494965 0.9732187 1.0147754 1.0923110 1.0940175 1.1345530 1.1651095 1.1674913 1.1832782 1.1837633 1.2133862 1.2591550 1.2666317 1.3014829 1.3461909 1.4196834 1.4824732 1.5529456 1.5962794 1.5990490 1.6362423 1.6653103 1.6763102 1.8101625 1.9009307 1.9675103 1.9781196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.00000 0.18000 231 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846268 -3.3845998 -3.3804020 -3.3803753 -3.3766459 -3.3757358 -2.0032731 -2.0031951 -2.0031760 -2.0031740 -2.0031687 -2.0030778 -2.0023124 -2.0022743 -2.0021818 -2.0021371 -1.4593998 -0.3965298 -0.3879238 -0.3557097 -0.2830826 -0.1871289 0.2224998 0.2873137 0.3076510 0.3110370 0.3468721 0.3639867 0.3706036 0.4535704 0.4616878 0.4856060 0.4901575 0.4928706 0.5717398 0.5943917 0.6905539 0.6969582 0.7247318 0.8362061 0.8649459 0.9065261 0.9547064 0.9754718 0.9817533 1.0190433 1.0631511 1.0848139 1.1042328 1.1483568 1.1652474 1.1697732 1.2069671 1.2399763 1.2694694 1.2813448 1.3018139 1.3495009 1.3529023 1.5270019 1.5934985 1.6328356 1.6374782 1.6525864 1.6979386 1.7214229 1.7683176 1.9077114 1.9208409 1.9226962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.02000 0.18000 232 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846366 -3.3844089 -3.3805958 -3.3803700 -3.3766258 -3.3757549 -2.0032857 -2.0032225 -2.0031824 -2.0031739 -2.0031704 -2.0030821 -2.0023210 -2.0022804 -2.0021825 -2.0021375 -1.4590955 -0.3960548 -0.3914333 -0.3556341 -0.2781329 -0.1890704 0.2271043 0.2835186 0.3088019 0.3116966 0.3399362 0.3666439 0.3694057 0.4525575 0.4624769 0.4829686 0.4860009 0.4892900 0.5763402 0.5881294 0.6872352 0.6911757 0.7325102 0.8367286 0.8686557 0.9103354 0.9561546 0.9765505 0.9923134 1.0227941 1.0620217 1.0738475 1.1047706 1.1356764 1.1619825 1.1748694 1.2180639 1.2457861 1.2729288 1.2835398 1.2978814 1.3412888 1.3588205 1.5299717 1.6012323 1.6235285 1.6575061 1.6674291 1.6993870 1.7392539 1.7719295 1.8947700 1.9013346 1.9275795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.04000 0.18000 233 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846624 -3.3841722 -3.3808346 -3.3803496 -3.3766008 -3.3757775 -2.0032911 -2.0032343 -2.0031799 -2.0031734 -2.0031658 -2.0030881 -2.0023313 -2.0022981 -2.0021759 -2.0021382 -1.4587422 -0.3987025 -0.3913941 -0.3561685 -0.2726526 -0.1912229 0.2316261 0.2795070 0.3100881 0.3130730 0.3315617 0.3684595 0.3699242 0.4513541 0.4629251 0.4800111 0.4815406 0.4859273 0.5798334 0.5828187 0.6794498 0.6865515 0.7429734 0.8400626 0.8699560 0.9123797 0.9596220 0.9698602 1.0086661 1.0239674 1.0531935 1.0771675 1.1069604 1.1225049 1.1626859 1.1795917 1.2301696 1.2513822 1.2766956 1.2840783 1.2946499 1.3375294 1.3669600 1.5267704 1.5958999 1.6221583 1.6719374 1.6897560 1.7049840 1.7538811 1.7831710 1.8783120 1.8824838 1.9354883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1280.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.06000 0.18000 234 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839055 -3.3811034 -3.3803264 -3.3765737 -3.3758022 -2.0032920 -2.0032422 -2.0031792 -2.0031646 -2.0031509 -2.0030829 -2.0023328 -2.0022848 -2.0021740 -2.0021332 -1.4583458 -0.4026307 -0.3895948 -0.3572322 -0.2668146 -0.1935027 0.2351051 0.2763381 0.3112085 0.3145798 0.3231976 0.3681623 0.3729579 0.4497616 0.4627698 0.4768278 0.4772510 0.4826606 0.5777543 0.5829336 0.6700501 0.6824604 0.7535968 0.8464456 0.8694459 0.9108322 0.9559303 0.9728612 1.0138560 1.0275392 1.0517299 1.0846350 1.0929450 1.1313657 1.1648748 1.1842068 1.2418795 1.2563793 1.2782025 1.2827547 1.2963734 1.3369412 1.3765567 1.5188672 1.5748545 1.6304444 1.6845646 1.7040784 1.7265918 1.7642632 1.7969849 1.8610446 1.8711385 1.9364989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.08000 0.18000 235 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847223 -3.3836136 -3.3813991 -3.3803009 -3.3765440 -3.3758299 -2.0033032 -2.0032576 -2.0031960 -2.0031570 -2.0031504 -2.0030746 -2.0023330 -2.0022754 -2.0021744 -2.0021221 -1.4579130 -0.4064590 -0.3873909 -0.3587441 -0.2607772 -0.1958221 0.2362624 0.2752511 0.3082187 0.3154186 0.3200960 0.3676523 0.3762342 0.4475439 0.4617497 0.4734865 0.4735294 0.4795220 0.5742076 0.5844034 0.6604868 0.6783287 0.7630326 0.8556358 0.8676917 0.9058394 0.9494131 0.9798325 1.0052429 1.0363055 1.0569020 1.0817670 1.0942919 1.1481887 1.1677414 1.1886702 1.2524339 1.2595868 1.2752847 1.2844574 1.3016713 1.3382369 1.3873650 1.5073855 1.5497841 1.6370203 1.6913950 1.7231276 1.7506493 1.7696865 1.8093739 1.8492031 1.8672782 1.9299769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.10000 0.18000 236 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847562 -3.3833008 -3.3817156 -3.3802737 -3.3765121 -3.3758593 -2.0033069 -2.0032677 -2.0031957 -2.0031572 -2.0031409 -2.0030610 -2.0023142 -2.0022788 -2.0021656 -2.0021191 -1.4574511 -0.4099444 -0.3850216 -0.3606296 -0.2546825 -0.1980943 0.2344349 0.2764144 0.3001505 0.3174404 0.3222050 0.3668655 0.3795793 0.4445205 0.4597310 0.4702289 0.4703856 0.4766496 0.5715134 0.5848881 0.6513432 0.6739351 0.7703938 0.8643337 0.8677627 0.8985630 0.9456725 0.9817727 0.9968937 1.0364358 1.0659151 1.0856189 1.1066097 1.1651030 1.1725962 1.1930674 1.2581283 1.2626859 1.2760245 1.2862576 1.3091311 1.3412947 1.3990177 1.4929699 1.5237144 1.6415582 1.6960421 1.7452460 1.7522153 1.7860833 1.8215699 1.8439500 1.8717842 1.9217898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.12000 0.18000 237 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847919 -3.3829728 -3.3820495 -3.3802448 -3.3764789 -3.3758907 -2.0033106 -2.0032885 -2.0031918 -2.0031655 -2.0031216 -2.0030535 -2.0023169 -2.0022793 -2.0021690 -2.0021187 -1.4569678 -0.4129988 -0.3825900 -0.3628220 -0.2486595 -0.2002371 0.2303329 0.2767256 0.2943115 0.3201066 0.3253424 0.3657306 0.3828914 0.4406838 0.4568140 0.4670751 0.4676257 0.4742821 0.5694405 0.5844393 0.6430446 0.6688971 0.7752657 0.8615617 0.8787102 0.8926720 0.9430754 0.9762010 0.9918265 1.0362547 1.0778653 1.0980493 1.1218971 1.1720535 1.1863081 1.1974308 1.2521945 1.2726520 1.2801804 1.2881989 1.3180049 1.3460667 1.4111342 1.4761557 1.4983037 1.6447203 1.7005364 1.7359696 1.7649066 1.8089370 1.8375188 1.8425633 1.8772229 1.9201308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.14000 0.18000 238 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3826341 -3.3823943 -3.3802146 -3.3764443 -3.3759229 -2.0033079 -2.0032967 -2.0031900 -2.0031731 -2.0030917 -2.0030264 -2.0023140 -2.0022721 -2.0021724 -2.0021059 -1.4564709 -0.4155731 -0.3801727 -0.3652635 -0.2428239 -0.2021768 0.2251495 0.2712375 0.2954905 0.3230911 0.3288981 0.3642575 0.3860668 0.4362471 0.4531996 0.4641936 0.4647408 0.4726755 0.5675044 0.5831783 0.6359633 0.6626935 0.7779071 0.8582651 0.8795652 0.8996705 0.9365768 0.9690073 0.9922888 1.0410954 1.0887861 1.1154342 1.1384391 1.1754457 1.1983710 1.2042470 1.2451180 1.2810378 1.2850562 1.2922983 1.3274089 1.3537121 1.4234365 1.4584318 1.4746597 1.6471259 1.7049669 1.7155040 1.7802046 1.8226576 1.8468665 1.8569653 1.8783432 1.9275265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.16000 0.18000 239 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848656 -3.3827451 -3.3822895 -3.3801847 -3.3764092 -3.3759552 -2.0033078 -2.0032981 -2.0031824 -2.0031712 -2.0030542 -2.0030136 -2.0023162 -2.0022708 -2.0021689 -2.0020956 -1.4559685 -0.4176383 -0.3778376 -0.3679025 -0.2372795 -0.2038573 0.2197731 0.2624411 0.3006002 0.3262596 0.3326866 0.3625536 0.3889800 0.4314950 0.4490778 0.4614060 0.4618468 0.4718374 0.5650871 0.5812216 0.6303330 0.6548363 0.7792432 0.8548747 0.8766006 0.9104013 0.9277947 0.9646485 0.9994705 1.0493707 1.0982267 1.1355107 1.1544750 1.1780343 1.2036703 1.2141353 1.2372953 1.2844477 1.2885201 1.3022180 1.3366123 1.3643222 1.4354373 1.4427830 1.4533733 1.6492293 1.6936289 1.7101702 1.7923564 1.8196064 1.8597880 1.8663745 1.8868806 1.9354579 1.9889039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 798.024 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.18000 0.18000 240 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830964 -3.3819456 -3.3801545 -3.3763742 -3.3759876 -2.0033171 -2.0033046 -2.0031807 -2.0031705 -2.0030376 -2.0030019 -2.0023164 -2.0022773 -2.0021650 -2.0020923 -1.4554686 -0.4191802 -0.3756473 -0.3706901 -0.2321127 -0.2052418 0.2147630 0.2530971 0.3064805 0.3294503 0.3364997 0.3608804 0.3914885 0.4266868 0.4446390 0.4579784 0.4599418 0.4715719 0.5616711 0.5786446 0.6260686 0.6451230 0.7804761 0.8515908 0.8763026 0.9044394 0.9331887 0.9636598 1.0119135 1.0600071 1.1069694 1.1559566 1.1688651 1.1798142 1.2073664 1.2195281 1.2301048 1.2859261 1.2906048 1.3127093 1.3455119 1.3770765 1.4290782 1.4389533 1.4479609 1.6502747 1.6746471 1.7146459 1.8010432 1.8110385 1.8521196 1.8766839 1.9016995 1.9441004 1.9822691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.20000 0.18000 241 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849400 -3.3834424 -3.3816076 -3.3801245 -3.3763390 -3.3760195 -2.0033278 -2.0032962 -2.0031800 -2.0031590 -2.0030223 -2.0029835 -2.0022957 -2.0022803 -2.0021408 -2.0020882 -1.4549790 -0.4201953 -0.3739012 -0.3733368 -0.2273912 -0.2063182 0.2104760 0.2439886 0.3121113 0.3323929 0.3400117 0.3597446 0.3934571 0.4220388 0.4400937 0.4544555 0.4587964 0.4716806 0.5570571 0.5754559 0.6226368 0.6338323 0.7825127 0.8492754 0.8783406 0.8931128 0.9394445 0.9699624 1.0274081 1.0723810 1.1155885 1.1738046 1.1798090 1.1824760 1.2102990 1.2160716 1.2282343 1.2860009 1.2923669 1.3187074 1.3556317 1.3843295 1.4203818 1.4411855 1.4591150 1.6435544 1.6658379 1.7189318 1.7943754 1.8107543 1.8352843 1.8810872 1.9149296 1.9565623 1.9766959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.22000 0.18000 242 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3837780 -3.3812807 -3.3800961 -3.3763054 -3.3760503 -2.0033419 -2.0033022 -2.0031755 -2.0031624 -2.0030113 -2.0029811 -2.0022937 -2.0022842 -2.0021398 -2.0020832 -1.4545073 -0.4206916 -0.3766281 -0.3718164 -0.2231582 -0.2071019 0.2071406 0.2354022 0.3170741 0.3346133 0.3428002 0.3599321 0.3947834 0.4177259 0.4356342 0.4510372 0.4584759 0.4719972 0.5513842 0.5715102 0.6191821 0.6217088 0.7857878 0.8489617 0.8780005 0.8881037 0.9396939 0.9835293 1.0443244 1.0858833 1.1241145 1.1780569 1.1844046 1.1950602 1.2072533 1.2152282 1.2273440 1.2846058 1.2944016 1.3208150 1.3650284 1.3765341 1.4310819 1.4551748 1.4703087 1.6285874 1.6688291 1.7224198 1.7814416 1.7946383 1.8340109 1.8764803 1.9287510 1.9535979 1.9871453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.24000 0.18000 243 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850093 -3.3840979 -3.3809702 -3.3800689 -3.3762739 -3.3760798 -2.0033616 -2.0033068 -2.0031778 -2.0031647 -2.0029986 -2.0029705 -2.0022969 -2.0022871 -2.0021407 -2.0020781 -1.4540607 -0.4206866 -0.3796684 -0.3702818 -0.2194302 -0.2076332 0.2048863 0.2274884 0.3211495 0.3354673 0.3448437 0.3619849 0.3954519 0.4138953 0.4314372 0.4478698 0.4590093 0.4724188 0.5449658 0.5664442 0.6098390 0.6149047 0.7904468 0.8510924 0.8723210 0.8929356 0.9381350 0.9992392 1.0616857 1.0996536 1.1325213 1.1726143 1.1859841 1.2016365 1.2051818 1.2186144 1.2262117 1.2828944 1.2980061 1.3228350 1.3522613 1.3859968 1.4490992 1.4746898 1.4844496 1.6140405 1.6756281 1.7241584 1.7662329 1.7697872 1.8415120 1.8680788 1.9300920 1.9537548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 719.408 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.344 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.18000 244 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850406 -3.3843961 -3.3806804 -3.3800434 -3.3762448 -3.3761071 -2.0033647 -2.0033217 -2.0031762 -2.0031639 -2.0029616 -2.0029502 -2.0022941 -2.0022748 -2.0021464 -2.0020650 -1.4536460 -0.4202070 -0.3827446 -0.3689928 -0.2162012 -0.2079689 0.2037511 0.2203446 0.3241649 0.3347924 0.3466152 0.3655047 0.3955620 0.4106913 0.4276160 0.4451085 0.4603384 0.4728547 0.5381332 0.5597224 0.5994531 0.6094072 0.7964244 0.8547784 0.8691409 0.9002629 0.9371632 1.0143359 1.0789844 1.1124301 1.1399037 1.1635938 1.1797081 1.2034807 1.2075207 1.2181440 1.2297030 1.2826420 1.3028325 1.3253221 1.3368507 1.4015336 1.4656815 1.4898108 1.5096854 1.6023401 1.6842585 1.7221202 1.7381731 1.7602793 1.8451210 1.8630333 1.9152392 1.9662093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 827.437 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.28000 0.18000 245 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850696 -3.3846687 -3.3804171 -3.3800201 -3.3762180 -3.3761321 -2.0033784 -2.0033246 -2.0031761 -2.0031644 -2.0029536 -2.0029336 -2.0023252 -2.0023062 -2.0021501 -2.0020727 -1.4532691 -0.4192881 -0.3858337 -0.3679461 -0.2134586 -0.2081625 0.2036729 0.2140438 0.3258843 0.3332943 0.3482678 0.3696371 0.3952882 0.4082548 0.4242221 0.4429132 0.4623314 0.4732208 0.5311511 0.5510523 0.5914365 0.6028076 0.8032020 0.8577900 0.8715262 0.9081112 0.9381881 1.0270365 1.0952248 1.1226427 1.1422458 1.1534411 1.1740358 1.2048175 1.2072304 1.2165057 1.2322303 1.2844261 1.3022862 1.3229317 1.3373901 1.4171000 1.4772306 1.5046618 1.5402200 1.5944378 1.6928966 1.7109319 1.7154286 1.7570608 1.8394308 1.8664834 1.8986491 1.9746643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.30000 0.18000 246 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850959 -3.3849104 -3.3801836 -3.3799998 -3.3761938 -3.3761548 -2.0034007 -2.0033417 -2.0031787 -2.0031673 -2.0029537 -2.0029371 -2.0023497 -2.0023383 -2.0021582 -2.0020803 -1.4529356 -0.4179714 -0.3889179 -0.3671244 -0.2112291 -0.2082128 0.2044310 0.2087109 0.3260460 0.3318479 0.3497333 0.3736476 0.3948380 0.4067713 0.4212557 0.4415003 0.4647742 0.4734297 0.5241825 0.5409564 0.5858009 0.5956374 0.8096222 0.8612445 0.8779758 0.9155832 0.9425276 1.0352539 1.1077407 1.1283522 1.1371877 1.1469572 1.1747529 1.2043194 1.2055812 1.2154298 1.2321943 1.2872888 1.2905068 1.3295852 1.3472670 1.4308167 1.4843854 1.5187648 1.5709230 1.5919944 1.6865685 1.6949305 1.7123313 1.7585677 1.8320879 1.8668185 1.8879343 1.9746714 1.9974558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.18000 247 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851181 -3.3851180 -3.3799829 -3.3799819 -3.3761739 -3.3761732 -2.0034030 -2.0033451 -2.0031794 -2.0031658 -2.0029371 -2.0029270 -2.0023528 -2.0023494 -2.0021528 -2.0020780 -1.4526502 -0.4163044 -0.3919802 -0.3665023 -0.2097628 -0.2078811 0.2035945 0.2065705 0.3249119 0.3306801 0.3510049 0.3769663 0.3943668 0.4063738 0.4186896 0.4411288 0.4674208 0.4734131 0.5172831 0.5306165 0.5819379 0.5885825 0.8143155 0.8681922 0.8846136 0.9227012 0.9506843 1.0365784 1.1068125 1.1330535 1.1351764 1.1473902 1.1775342 1.2023940 1.2037288 1.2149185 1.2310750 1.2759616 1.2919948 1.3408673 1.3616283 1.4410636 1.4889999 1.5283239 1.5856241 1.6090853 1.6669114 1.6869873 1.7200640 1.7629453 1.8266637 1.8558571 1.8892640 1.9672259 1.9838035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1304.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.34000 0.18000 248 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851359 -3.3799678 -3.3798178 -3.3761893 -3.3761560 -2.0033829 -2.0033380 -2.0031716 -2.0031659 -2.0029348 -2.0029210 -2.0023660 -2.0023520 -2.0021556 -2.0020759 -1.4524170 -0.4143404 -0.3950029 -0.3660507 -0.2093524 -0.2068743 0.2001597 0.2083257 0.3233551 0.3293977 0.3520926 0.3792407 0.3939652 0.4069945 0.4164990 0.4421133 0.4695824 0.4733801 0.5104184 0.5213305 0.5791305 0.5824065 0.8168545 0.8791482 0.8894887 0.9300062 0.9617481 1.0302584 1.0950149 1.1310853 1.1468273 1.1514040 1.1774257 1.2005772 1.2031652 1.2149597 1.2295787 1.2635190 1.2955603 1.3529244 1.3796095 1.4471249 1.4913338 1.5305520 1.5880211 1.6367745 1.6547450 1.6807832 1.7298542 1.7693472 1.8230158 1.8428984 1.8927524 1.9535000 1.9685086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.18000 249 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854193 -3.3851504 -3.3799568 -3.3796919 -3.3762011 -3.3761433 -2.0033966 -2.0033401 -2.0031742 -2.0031688 -2.0029437 -2.0029313 -2.0023719 -2.0023555 -2.0021628 -2.0020765 -1.4522393 -0.4121423 -0.3979582 -0.3657416 -0.2093717 -0.2058101 0.1974577 0.2102771 0.3219977 0.3279190 0.3529731 0.3805010 0.3936649 0.4082223 0.4146755 0.4446916 0.4692562 0.4746602 0.5039118 0.5140546 0.5761027 0.5785238 0.8178820 0.8905049 0.8947946 0.9365632 0.9742927 1.0191073 1.0810306 1.1297670 1.1537942 1.1598930 1.1769046 1.1981455 1.2043338 1.2140092 1.2273883 1.2533299 1.2983749 1.3646447 1.3998553 1.4497267 1.4905399 1.5252296 1.5893230 1.6416059 1.6665660 1.6807408 1.7411909 1.7770644 1.8193082 1.8324261 1.8935952 1.9360367 1.9539037 1.9904409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.18000 250 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855076 -3.3851595 -3.3799494 -3.3796077 -3.3762096 -3.3761346 -2.0034057 -2.0033403 -2.0031800 -2.0031685 -2.0029424 -2.0029264 -2.0023932 -2.0023603 -2.0021665 -2.0020781 -1.4521194 -0.4098047 -0.4007815 -0.3655504 -0.2094571 -0.2050382 0.1956455 0.2118776 0.3210964 0.3265413 0.3535982 0.3810661 0.3934714 0.4095282 0.4132140 0.4488270 0.4662190 0.4766265 0.4989311 0.5090122 0.5728562 0.5770756 0.8181805 0.8927420 0.9088806 0.9397253 0.9864487 1.0078665 1.0678621 1.1269832 1.1573166 1.1692930 1.1794193 1.1945720 1.2055837 1.2128732 1.2238832 1.2466445 1.3002391 1.3745437 1.4198263 1.4507885 1.4860245 1.5155884 1.5898838 1.6386221 1.6776594 1.6886395 1.7572511 1.7844521 1.8122611 1.8252358 1.8912993 1.9215749 1.9405419 1.9827450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.18000 251 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855518 -3.3851639 -3.3799456 -3.3795641 -3.3762135 -3.3761300 -2.0033974 -2.0033400 -2.0031776 -2.0031640 -2.0029398 -2.0029296 -2.0023933 -2.0023530 -2.0021640 -2.0020786 -1.4520590 -0.4076549 -0.4031678 -0.3654594 -0.2095153 -0.2046401 0.1947392 0.2127781 0.3206821 0.3256867 0.3539229 0.3812642 0.3933787 0.4105938 0.4121207 0.4536786 0.4618243 0.4778896 0.4964569 0.5063008 0.5710701 0.5764940 0.8182280 0.8933067 0.9219264 0.9373288 0.9944127 1.0015262 1.0588928 1.1244601 1.1594919 1.1754392 1.1834444 1.1918376 1.2053551 1.2120671 1.2209878 1.2437737 1.3012071 1.3806172 1.4334211 1.4539031 1.4784148 1.5080692 1.5901402 1.6374858 1.6818642 1.6942302 1.7780029 1.7891952 1.7986787 1.8216497 1.8881546 1.9161049 1.9307104 1.9792962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.18000 252 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847805 -3.3845945 -3.3804034 -3.3802194 -3.3766630 -3.3757200 -2.0032616 -2.0031903 -2.0031735 -2.0031696 -2.0031611 -2.0030699 -2.0022825 -2.0022739 -2.0021786 -2.0021296 -1.4596497 -0.3976774 -0.3834077 -0.3564571 -0.2873212 -0.1854748 0.2183791 0.2902570 0.3066252 0.3112702 0.3516618 0.3616372 0.3727683 0.4544971 0.4607569 0.4878302 0.4934956 0.4968332 0.5665281 0.6011751 0.6887752 0.7007498 0.7235729 0.8372874 0.8594718 0.9039169 0.9546405 0.9596632 0.9811720 1.0175049 1.0639340 1.0925612 1.1161233 1.1509303 1.1645754 1.1732225 1.1986523 1.2331813 1.2666649 1.2784825 1.3037881 1.3469770 1.3650396 1.5176408 1.5876485 1.6118403 1.6408461 1.6444604 1.6943005 1.7039341 1.7733373 1.9038732 1.9338410 1.9402139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.18000 253 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849070 -3.3845808 -3.3804140 -3.3800911 -3.3766759 -3.3757077 -2.0032397 -2.0031889 -2.0031672 -2.0031663 -2.0031568 -2.0030632 -2.0022811 -2.0022641 -2.0021729 -2.0021286 -1.4598411 -0.3986693 -0.3788675 -0.3578779 -0.2906743 -0.1841731 0.2150717 0.2921613 0.3057853 0.3121599 0.3543348 0.3597115 0.3755748 0.4553818 0.4598268 0.4895643 0.4959729 0.5008320 0.5612665 0.6080319 0.6823259 0.7031059 0.7280647 0.8367845 0.8559752 0.9038628 0.9450633 0.9538561 0.9766848 1.0191244 1.0683228 1.0942440 1.1355051 1.1470222 1.1614953 1.1763402 1.1960833 1.2263303 1.2648850 1.2751452 1.3040755 1.3435322 1.3841009 1.5047558 1.5793603 1.5967358 1.6299966 1.6487526 1.6875154 1.6924657 1.7833213 1.8976038 1.9487305 1.9541150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.88000 0.18000 254 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849926 -3.3845708 -3.3804216 -3.3800045 -3.3766850 -3.3756992 -2.0032306 -2.0031861 -2.0031613 -2.0031483 -2.0031439 -2.0030793 -2.0022753 -2.0022549 -2.0021728 -2.0021132 -1.4599705 -0.3993655 -0.3747403 -0.3598104 -0.2929950 -0.1832756 0.2127743 0.2931909 0.3052031 0.3131946 0.3556003 0.3583053 0.3781116 0.4562062 0.4589807 0.4907500 0.4976614 0.5042301 0.5567813 0.6141416 0.6750870 0.7048703 0.7334637 0.8327447 0.8572295 0.9064753 0.9323556 0.9507264 0.9735017 1.0211754 1.0756414 1.0940080 1.1399480 1.1526818 1.1636526 1.1744510 1.1954214 1.2205008 1.2643458 1.2719266 1.3036442 1.3413750 1.4047054 1.4914665 1.5641991 1.5954622 1.6179344 1.6518543 1.6804502 1.6872284 1.7933961 1.8934473 1.9554668 1.9663930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.18000 255 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850365 -3.3845661 -3.3804249 -3.3799613 -3.3766892 -3.3756955 -2.0032431 -2.0031913 -2.0031874 -2.0031448 -2.0031435 -2.0030686 -2.0022816 -2.0022556 -2.0021682 -2.0021332 -1.4600358 -0.3997220 -0.3718334 -0.3615881 -0.2941806 -0.1828178 0.2115987 0.2936164 0.3049020 0.3138567 0.3561321 0.3575130 0.3795750 0.4568615 0.4583223 0.4913487 0.4985322 0.5062678 0.5541002 0.6180315 0.6703445 0.7058347 0.7369041 0.8291781 0.8594605 0.9115179 0.9219473 0.9477845 0.9725233 1.0222884 1.0836105 1.0910864 1.1347999 1.1577579 1.1713477 1.1767229 1.1887161 1.2176618 1.2644333 1.2696877 1.3030668 1.3403222 1.4203635 1.4810848 1.5535146 1.5990763 1.6074057 1.6533573 1.6772238 1.6843702 1.7995343 1.8915024 1.9567346 1.9738402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 936.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.00000 0.20000 256 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845427 -3.3845101 -3.3804954 -3.3804625 -3.3766274 -3.3757540 -2.0032857 -2.0032249 -2.0031901 -2.0031729 -2.0031690 -2.0030769 -2.0023182 -2.0022784 -2.0021840 -2.0021387 -1.4591138 -0.3964671 -0.3913397 -0.3552936 -0.2779135 -0.1893103 0.2272881 0.2831598 0.3091770 0.3112256 0.3408805 0.3664669 0.3690185 0.4523485 0.4629299 0.4830529 0.4865500 0.4891158 0.5769513 0.5882326 0.6870730 0.6919980 0.7309192 0.8336057 0.8693731 0.9109913 0.9529496 0.9783866 0.9932922 1.0210671 1.0657597 1.0756364 1.1018242 1.1419122 1.1590913 1.1754668 1.2157037 1.2469334 1.2724128 1.2827046 1.2992527 1.3431717 1.3571821 1.5271345 1.5983674 1.6342272 1.6496328 1.6636986 1.6992577 1.7385231 1.7734406 1.8952187 1.9106962 1.9132889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.02000 0.20000 257 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845525 -3.3843046 -3.3807027 -3.3804578 -3.3766044 -3.3757749 -2.0032942 -2.0032328 -2.0031878 -2.0031666 -2.0031642 -2.0030869 -2.0023304 -2.0022944 -2.0021909 -2.0021381 -1.4587972 -0.3989579 -0.3917104 -0.3551901 -0.2729265 -0.1913794 0.2316768 0.2794417 0.3102811 0.3120433 0.3341295 0.3671220 0.3698301 0.4512031 0.4635346 0.4802156 0.4826614 0.4855298 0.5814647 0.5824441 0.6838989 0.6858542 0.7393170 0.8348515 0.8716248 0.9139436 0.9553100 0.9719488 1.0100758 1.0232170 1.0571979 1.0771605 1.1035190 1.1286851 1.1562990 1.1805058 1.2279026 1.2525617 1.2756993 1.2830441 1.2959358 1.3374300 1.3646965 1.5283996 1.6047862 1.6228456 1.6640509 1.6779424 1.7024903 1.7538628 1.7840796 1.8809608 1.8940851 1.9223089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 820.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.04000 0.20000 258 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845790 -3.3840525 -3.3809574 -3.3804364 -3.3765782 -3.3757989 -2.0032978 -2.0032414 -2.0031896 -2.0031740 -2.0031636 -2.0030859 -2.0023344 -2.0023018 -2.0021765 -2.0021385 -1.4584363 -0.4029309 -0.3901329 -0.3556869 -0.2674823 -0.1936178 0.2354524 0.2760408 0.3112149 0.3134818 0.3265385 0.3663970 0.3728316 0.4498172 0.4636327 0.4770995 0.4784557 0.4823239 0.5771343 0.5854133 0.6761737 0.6815528 0.7492838 0.8394118 0.8715362 0.9138848 0.9595716 0.9657164 1.0217154 1.0253657 1.0508742 1.0826649 1.1013142 1.1228324 1.1578502 1.1850428 1.2403035 1.2572507 1.2779176 1.2816920 1.2955170 1.3347685 1.3747775 1.5236426 1.5907927 1.6241945 1.6766949 1.6940413 1.7148985 1.7652056 1.7982740 1.8685912 1.8781030 1.9312505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.730 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.323 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.06000 0.20000 259 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846085 -3.3837725 -3.3812399 -3.3804123 -3.3765498 -3.3758250 -2.0033122 -2.0032531 -2.0031901 -2.0031652 -2.0031519 -2.0030849 -2.0023322 -2.0022763 -2.0021747 -2.0021266 -1.4580374 -0.4068925 -0.3880634 -0.3567084 -0.2617453 -0.1959374 0.2374101 0.2741486 0.3106377 0.3145491 0.3210376 0.3657840 0.3761089 0.4479576 0.4629387 0.4738087 0.4745657 0.4792947 0.5731725 0.5878805 0.6668407 0.6778727 0.7586534 0.8471957 0.8702420 0.9101517 0.9526844 0.9732795 1.0145508 1.0361391 1.0543468 1.0840208 1.0919329 1.1371575 1.1609440 1.1894693 1.2517250 1.2602195 1.2755318 1.2833523 1.2989721 1.3345926 1.3864554 1.5144280 1.5652131 1.6314721 1.6866637 1.7088943 1.7352635 1.7723779 1.8115295 1.8598947 1.8690053 1.9336106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.08000 0.20000 260 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846411 -3.3834695 -3.3815458 -3.3803855 -3.3765190 -3.3758535 -2.0033103 -2.0032615 -2.0031899 -2.0031600 -2.0031457 -2.0030725 -2.0023156 -2.0022783 -2.0021643 -2.0021220 -1.4576071 -0.4105435 -0.3857881 -0.3581783 -0.2558679 -0.1982496 0.2365310 0.2744858 0.3047387 0.3160225 0.3213938 0.3650976 0.3794901 0.4453780 0.4612626 0.4704769 0.4713805 0.4764197 0.5702566 0.5891335 0.6573982 0.6740647 0.7661983 0.8566276 0.8696322 0.9037336 0.9462959 0.9806427 1.0062182 1.0394780 1.0608761 1.0776314 1.1032407 1.1545526 1.1657535 1.1936671 1.2576936 1.2637523 1.2749742 1.2855978 1.3053655 1.3367225 1.3993724 1.5018802 1.5378265 1.6362164 1.6930671 1.7280832 1.7486287 1.7801884 1.8223740 1.8528777 1.8724926 1.9297003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.10000 0.20000 261 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846756 -3.3831481 -3.3818717 -3.3803574 -3.3764863 -3.3758839 -2.0033147 -2.0032728 -2.0032004 -2.0031615 -2.0031349 -2.0030551 -2.0023151 -2.0022821 -2.0021644 -2.0021189 -1.4571527 -0.4137778 -0.3834199 -0.3600266 -0.2499900 -0.2004674 0.2330772 0.2755139 0.2983245 0.3182534 0.3240150 0.3641901 0.3828790 0.4419510 0.4586680 0.4672296 0.4688123 0.4738337 0.5681965 0.5892443 0.6484251 0.6698258 0.7713052 0.8603373 0.8767931 0.8959979 0.9428770 0.9811121 0.9994849 1.0366903 1.0681448 1.0855682 1.1184450 1.1654074 1.1772719 1.1975272 1.2527811 1.2728589 1.2782674 1.2873954 1.3135949 1.3408326 1.4128704 1.4867671 1.5107703 1.6387938 1.6978992 1.7424674 1.7480871 1.7970136 1.8353182 1.8482388 1.8816250 1.9250229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1099.798 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.12000 0.20000 262 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847120 -3.3828137 -3.3822118 -3.3803275 -3.3764524 -3.3759163 -2.0033227 -2.0032942 -2.0031987 -2.0031741 -2.0031086 -2.0030379 -2.0023162 -2.0022847 -2.0021755 -2.0021247 -1.4566816 -0.4165365 -0.3810399 -0.3621899 -0.2442374 -0.2025120 0.2281971 0.2730776 0.2965475 0.3208950 0.3272611 0.3630067 0.3861744 0.4377743 0.4553828 0.4642240 0.4663448 0.4718301 0.5665837 0.5883304 0.6403950 0.6646805 0.7740540 0.8585438 0.8867243 0.8928709 0.9397611 0.9757648 0.9950381 1.0377963 1.0765255 1.1009115 1.1349577 1.1699843 1.1926059 1.2016836 1.2452927 1.2789772 1.2843779 1.2901700 1.3231406 1.3476013 1.4265541 1.4700164 1.4855311 1.6403435 1.7018392 1.7267796 1.7651473 1.8142496 1.8447331 1.8538041 1.8864972 1.9254335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.14000 0.20000 263 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847491 -3.3825600 -3.3824719 -3.3802969 -3.3764172 -3.3759488 -2.0033182 -2.0033014 -2.0032000 -2.0031726 -2.0030869 -2.0030188 -2.0023168 -2.0022871 -2.0021727 -2.0021129 -1.4562017 -0.4187830 -0.3787179 -0.3646136 -0.2387224 -0.2043165 0.2228866 0.2662092 0.2998829 0.3238053 0.3308054 0.3615905 0.3892522 0.4331342 0.4515789 0.4616028 0.4635431 0.4706599 0.5648178 0.5865385 0.6336895 0.6580966 0.7752285 0.8561364 0.8816148 0.9070551 0.9328048 0.9728265 0.9939498 1.0439577 1.0848940 1.1199760 1.1507623 1.1736281 1.2022140 1.2090550 1.2371418 1.2819976 1.2880112 1.2981309 1.3326386 1.3583506 1.4394422 1.4543524 1.4631562 1.6416894 1.7014977 1.7114876 1.7791662 1.8217944 1.8471325 1.8689892 1.8870823 1.9300293 1.9915825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 674.311 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.16000 0.20000 264 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847863 -3.3829116 -3.3821267 -3.3802664 -3.3763821 -3.3759808 -2.0033134 -2.0033023 -2.0031803 -2.0031720 -2.0030454 -2.0030058 -2.0023038 -2.0022776 -2.0021632 -2.0020938 -1.4557205 -0.4204958 -0.3765170 -0.3672488 -0.2335408 -0.2058343 0.2177845 0.2576897 0.3051254 0.3268541 0.3344542 0.3601067 0.3919643 0.4283263 0.4473883 0.4595317 0.4604105 0.4702025 0.5622688 0.5839829 0.6284865 0.6497204 0.7760238 0.8537350 0.8783318 0.9111865 0.9322611 0.9726773 0.9994119 1.0529513 1.0933765 1.1405275 1.1647271 1.1764742 1.2064814 1.2171688 1.2289577 1.2838743 1.2894251 1.3076259 1.3414641 1.3722641 1.4376947 1.4453161 1.4560204 1.6433082 1.6849882 1.7116106 1.7904175 1.8160292 1.8562621 1.8597119 1.8995748 1.9391952 1.9857807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1503.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 979.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.18000 0.20000 265 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832606 -3.3817850 -3.3802363 -3.3763473 -3.3760132 -2.0033208 -2.0033084 -2.0031808 -2.0031699 -2.0030300 -2.0029939 -2.0023044 -2.0022801 -2.0021606 -2.0020892 -1.4552457 -0.4216663 -0.3744941 -0.3700497 -0.2287690 -0.2070413 0.2132925 0.2489529 0.3105785 0.3298138 0.3379613 0.3589099 0.3941546 0.4235979 0.4429794 0.4570920 0.4582199 0.4702143 0.5585205 0.5807096 0.6245613 0.6396248 0.7774835 0.8513943 0.8782781 0.9005029 0.9432647 0.9746762 1.0113417 1.0636792 1.1022790 1.1605652 1.1751085 1.1789010 1.2093854 1.2170926 1.2252501 1.2852374 1.2897207 1.3141117 1.3503943 1.3848264 1.4245895 1.4435592 1.4677038 1.6443964 1.6677516 1.7143700 1.7940499 1.8089387 1.8371527 1.8648648 1.9121540 1.9539448 1.9803822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.20000 0.20000 266 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848592 -3.3836013 -3.3814514 -3.3802070 -3.3763123 -3.3760446 -2.0033278 -2.0033006 -2.0031776 -2.0031549 -2.0030168 -2.0029918 -2.0023106 -2.0022813 -2.0021442 -2.0020865 -1.4547847 -0.4222962 -0.3731465 -0.3725240 -0.2244592 -0.2079412 0.2096717 0.2405189 0.3155907 0.3322920 0.3409853 0.3585910 0.3956944 0.4191556 0.4385488 0.4538757 0.4577004 0.4705091 0.5535431 0.5766435 0.6212257 0.6284002 0.7801806 0.8498083 0.8806795 0.8901277 0.9489429 0.9834488 1.0270213 1.0754413 1.1116491 1.1748618 1.1793795 1.1854883 1.2073361 1.2142167 1.2259528 1.2858826 1.2892441 1.3169179 1.3607944 1.3818092 1.4278917 1.4548937 1.4792324 1.6381867 1.6604883 1.7166561 1.7828420 1.7977117 1.8284638 1.8648225 1.9238667 1.9588856 1.9869641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.22000 0.20000 267 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848936 -3.3839302 -3.3811320 -3.3801791 -3.3762807 -3.3760749 -2.0033529 -2.0033213 -2.0031779 -2.0031626 -2.0030011 -2.0029740 -2.0022985 -2.0022874 -2.0021551 -2.0020804 -1.4543446 -0.4223981 -0.3760716 -0.3710700 -0.2206356 -0.2085661 0.2070796 0.2326260 0.3198797 0.3337089 0.3433185 0.3597572 0.3965259 0.4151545 0.4342731 0.4508358 0.4580870 0.4709447 0.5475986 0.5715365 0.6166665 0.6179309 0.7843069 0.8499491 0.8782279 0.8894485 0.9488326 0.9976829 1.0445763 1.0876129 1.1213255 1.1706802 1.1861551 1.1944125 1.2028804 1.2153934 1.2254403 1.2847047 1.2908916 1.3184448 1.3621750 1.3770814 1.4451350 1.4751504 1.4903112 1.6245620 1.6647067 1.7175317 1.7626490 1.7777275 1.8351379 1.8597614 1.9301657 1.9578626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.24000 0.20000 268 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842398 -3.3808312 -3.3801527 -3.3762501 -3.3761035 -2.0033634 -2.0033242 -2.0031791 -2.0031657 -2.0029839 -2.0029696 -2.0023002 -2.0022904 -2.0021537 -2.0020754 -1.4539319 -0.4219939 -0.3791929 -0.3697489 -0.2172954 -0.2089711 0.2055850 0.2254136 0.3232943 0.3336819 0.3451821 0.3624129 0.3967087 0.4117482 0.4303025 0.4481281 0.4593308 0.4714263 0.5410622 0.5650068 0.6064677 0.6130715 0.7898959 0.8521623 0.8727414 0.8967721 0.9470543 1.0126562 1.0629003 1.0993956 1.1309178 1.1618934 1.1805659 1.2021345 1.2043749 1.2145967 1.2270554 1.2834332 1.2950290 1.3210206 1.3446731 1.3913500 1.4645701 1.4953772 1.5066352 1.6115654 1.6730302 1.7155394 1.7363870 1.7637278 1.8396076 1.8569647 1.9217484 1.9677587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 649.304 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.26000 0.20000 269 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3845257 -3.3805543 -3.3801278 -3.3762219 -3.3761298 -2.0033742 -2.0033264 -2.0031781 -2.0031644 -2.0029585 -2.0029329 -2.0023098 -2.0023004 -2.0021515 -2.0020701 -1.4535528 -0.4211146 -0.3823739 -0.3686707 -0.2144175 -0.2092224 0.2051661 0.2189718 0.3256442 0.3325740 0.3467951 0.3659258 0.3964104 0.4090561 0.4267234 0.4458861 0.4612930 0.4718694 0.5342686 0.5568044 0.5979449 0.6071954 0.7968005 0.8555304 0.8706041 0.9061128 0.9455697 1.0256966 1.0813148 1.1100727 1.1378058 1.1508391 1.1725625 1.2045386 1.2073344 1.2136996 1.2291742 1.2838653 1.3003324 1.3220981 1.3318998 1.4074595 1.4813575 1.5069351 1.5349464 1.6015938 1.6834480 1.7060225 1.7132582 1.7556601 1.8352722 1.8628894 1.9067921 1.9788281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 861.913 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.28000 0.20000 270 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849835 -3.3847828 -3.3803050 -3.3801055 -3.3761960 -3.3761537 -2.0033976 -2.0033264 -2.0031741 -2.0031627 -2.0029546 -2.0029289 -2.0023085 -2.0022982 -2.0021528 -2.0020669 -1.4532127 -0.4197992 -0.3855920 -0.3678221 -0.2119870 -0.2093665 0.2056943 0.2133853 0.3265229 0.3313207 0.3481467 0.3695962 0.3958561 0.4072187 0.4235656 0.4442844 0.4637299 0.4722007 0.5274649 0.5472551 0.5915577 0.6003760 0.8043974 0.8586330 0.8733281 0.9162754 0.9455922 1.0346267 1.0983733 1.1192186 1.1338155 1.1433696 1.1699950 1.2050132 1.2074081 1.2141273 1.2292678 1.2861180 1.2984685 1.3192659 1.3366141 1.4230867 1.4918225 1.5183494 1.5649803 1.5963832 1.6845758 1.6940255 1.7019729 1.7535031 1.8288481 1.8700113 1.8914879 1.9807153 1.9929384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.20000 271 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850081 -3.3850075 -3.3800872 -3.3800862 -3.3761745 -3.3761738 -2.0033995 -2.0033346 -2.0031757 -2.0031651 -2.0029409 -2.0029294 -2.0023380 -2.0023197 -2.0021539 -2.0020713 -1.4529166 -0.4180935 -0.3888278 -0.3671787 -0.2102157 -0.2092121 0.2066643 0.2089990 0.3256979 0.3306076 0.3492484 0.3728751 0.3952296 0.4063330 0.4208134 0.4435165 0.4663473 0.4723754 0.5208203 0.5372547 0.5868991 0.5932520 0.8114295 0.8628157 0.8793809 0.9256759 0.9487788 1.0370913 1.1076879 1.1260549 1.1280607 1.1395083 1.1731799 1.2037626 1.2058504 1.2147125 1.2275519 1.2846750 1.2907526 1.3274475 1.3475780 1.4362846 1.4964637 1.5276904 1.5836539 1.6057449 1.6662345 1.6890450 1.7083007 1.7557769 1.8237697 1.8672648 1.8854020 1.9720664 1.9810742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.20000 272 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851973 -3.3850277 -3.3800702 -3.3799034 -3.3761917 -3.3761545 -2.0033701 -2.0033414 -2.0031737 -2.0031608 -2.0029385 -2.0029213 -2.0023481 -2.0023391 -2.0021555 -2.0020675 -1.4526685 -0.4160506 -0.3920591 -0.3667100 -0.2099398 -0.2079285 0.2043428 0.2092897 0.3240934 0.3299119 0.3501716 0.3753969 0.3946592 0.4064118 0.4184352 0.4438189 0.4684856 0.4726393 0.5144214 0.5278754 0.5831648 0.5868141 0.8165278 0.8704971 0.8859802 0.9324723 0.9567411 1.0318510 1.0991598 1.1296169 1.1371872 1.1413500 1.1755707 1.2018162 1.2041394 1.2150223 1.2259983 1.2722511 1.2937139 1.3390787 1.3627117 1.4451006 1.4977036 1.5309924 1.5847282 1.6313032 1.6554876 1.6828882 1.7205689 1.7612833 1.8204843 1.8545767 1.8885895 1.9579471 1.9671401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.20000 273 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853483 -3.3850443 -3.3800573 -3.3797594 -3.3762056 -3.3761398 -2.0033872 -2.0033359 -2.0031738 -2.0031634 -2.0029466 -2.0029318 -2.0023693 -2.0023503 -2.0021647 -2.0020742 -1.4524720 -0.4137331 -0.3952572 -0.3663854 -0.2100576 -0.2066146 0.2014016 0.2112488 0.3225598 0.3288378 0.3509520 0.3770299 0.3942047 0.4072421 0.4164037 0.4453913 0.4686706 0.4739211 0.5084509 0.5200278 0.5788722 0.5828040 0.8193566 0.8819517 0.8915009 0.9369809 0.9680616 1.0208617 1.0862752 1.1309571 1.1422681 1.1527677 1.1757696 1.1998721 1.2030260 1.2140003 1.2247135 1.2608876 1.2967672 1.3513839 1.3809834 1.4484177 1.4963771 1.5270225 1.5834141 1.6422216 1.6625161 1.6842071 1.7340347 1.7691361 1.8182559 1.8429460 1.8891121 1.9420424 1.9528195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.20000 274 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854584 -3.3850560 -3.3800481 -3.3796532 -3.3762155 -3.3761294 -2.0034091 -2.0033376 -2.0031767 -2.0031662 -2.0029556 -2.0029296 -2.0023920 -2.0023390 -2.0021706 -2.0020742 -1.4523297 -0.4112252 -0.3983681 -0.3661763 -0.2101951 -0.2056346 0.1992618 0.2130756 0.3214309 0.3275785 0.3515658 0.3779231 0.3938812 0.4084370 0.4147099 0.4483220 0.4666480 0.4758485 0.5035277 0.5142008 0.5745975 0.5809233 0.8206184 0.8939991 0.8970421 0.9395851 0.9794888 1.0084311 1.0744387 1.1290182 1.1461668 1.1632508 1.1782730 1.1970512 1.2037063 1.2122462 1.2231717 1.2518710 1.2989910 1.3632275 1.4007554 1.4471871 1.4917894 1.5187145 1.5823658 1.6410387 1.6760621 1.6924726 1.7511779 1.7776431 1.8152129 1.8346838 1.8850869 1.9269857 1.9393605 1.9888991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.20000 275 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850624 -3.3800430 -3.3795893 -3.3762219 -3.3761227 -2.0034055 -2.0033305 -2.0031791 -2.0031672 -2.0029489 -2.0029365 -2.0023907 -2.0023598 -2.0021684 -2.0020829 -1.4522435 -0.4087166 -0.4012274 -0.3660604 -0.2102962 -0.2050336 0.1979751 0.2143551 0.3207922 0.3265459 0.3519611 0.3783268 0.3936918 0.4095778 0.4133979 0.4523117 0.4631387 0.4772967 0.5004679 0.5105285 0.5717690 0.5799668 0.8210868 0.8967627 0.9100459 0.9387745 0.9870417 1.0001031 1.0656709 1.1252527 1.1488400 1.1704803 1.1833815 1.1945065 1.2037654 1.2110262 1.2210421 1.2463154 1.3003037 1.3726213 1.4184083 1.4445464 1.4832448 1.5115600 1.5821152 1.6402878 1.6839022 1.6994547 1.7719311 1.7845772 1.8081320 1.8301975 1.8791856 1.9155687 1.9287335 1.9822441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.40000 0.20000 276 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850643 -3.3800412 -3.3795665 -3.3762233 -3.3761203 -2.0033793 -2.0033294 -2.0031659 -2.0031614 -2.0029400 -2.0029358 -2.0023908 -2.0023498 -2.0021666 -2.0020791 -1.4522146 -0.4072133 -0.4028455 -0.3660233 -0.2103329 -0.2048309 0.1975471 0.2148155 0.3205954 0.3261431 0.3520979 0.3784403 0.3936305 0.4101489 0.4127908 0.4554101 0.4601841 0.4778356 0.4994949 0.5092391 0.5707954 0.5796686 0.8211989 0.8974211 0.9174665 0.9362035 0.9881142 0.9989698 1.0622966 1.1234468 1.1497798 1.1739014 1.1852946 1.1949756 1.2027125 1.2108740 1.2200327 1.2445426 1.3007762 1.3765175 1.4259719 1.4443797 1.4771036 1.5091091 1.5822242 1.6401171 1.6868121 1.7015598 1.7864610 1.7891893 1.7977306 1.8291954 1.8764159 1.9115419 1.9243390 1.9804296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.20000 277 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847126 -3.3845054 -3.3804956 -3.3802900 -3.3766453 -3.3757365 -2.0032695 -2.0032060 -2.0031779 -2.0031736 -2.0031607 -2.0030732 -2.0023071 -2.0022722 -2.0021812 -2.0021358 -1.4593807 -0.3968327 -0.3877168 -0.3560571 -0.2822740 -0.1874919 0.2230707 0.2863709 0.3079620 0.3113804 0.3458617 0.3640294 0.3711653 0.4534151 0.4620578 0.4855275 0.4897208 0.4931477 0.5714637 0.5950378 0.6868096 0.6958761 0.7273928 0.8349507 0.8643987 0.9083232 0.9532735 0.9767371 0.9796673 1.0205563 1.0636075 1.0843300 1.1098933 1.1454850 1.1680314 1.1705590 1.2054591 1.2408499 1.2699637 1.2810438 1.3022324 1.3454647 1.3605460 1.5193510 1.5920224 1.6204763 1.6488439 1.6591576 1.6983726 1.7215979 1.7701181 1.8958051 1.9185723 1.9288051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1216.700 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.84000 0.20000 278 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848597 -3.3844900 -3.3805075 -3.3801418 -3.3766602 -3.3757226 -2.0032487 -2.0032038 -2.0031708 -2.0031669 -2.0031535 -2.0030680 -2.0022894 -2.0022696 -2.0021751 -2.0021301 -1.4595933 -0.3977900 -0.3832267 -0.3574939 -0.2858472 -0.1859967 0.2194741 0.2887009 0.3069061 0.3122014 0.3489361 0.3618463 0.3741047 0.4544605 0.4610889 0.4875409 0.4922695 0.4971588 0.5657234 0.6023423 0.6814125 0.6984568 0.7296181 0.8367556 0.8590380 0.9080743 0.9531200 0.9614564 0.9760922 1.0228593 1.0634548 1.0896010 1.1263687 1.1446766 1.1622632 1.1771825 1.1993171 1.2336970 1.2684499 1.2787266 1.3036621 1.3415306 1.3768997 1.5071266 1.5849909 1.6037797 1.6407128 1.6642192 1.6954259 1.7077223 1.7743244 1.8884223 1.9364782 1.9411593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.20000 279 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849656 -3.3844778 -3.3805163 -3.3800336 -3.3766711 -3.3757121 -2.0032246 -2.0032003 -2.0031677 -2.0031560 -2.0031479 -2.0030718 -2.0022810 -2.0022553 -2.0021799 -2.0021159 -1.4597479 -0.3985924 -0.3788313 -0.3595047 -0.2884966 -0.1848835 0.2167592 0.2901556 0.3061255 0.3132667 0.3505917 0.3601161 0.3769943 0.4554761 0.4601466 0.4890327 0.4942287 0.5006906 0.5604693 0.6095738 0.6733837 0.7006638 0.7342349 0.8353651 0.8579660 0.9102796 0.9463465 0.9516002 0.9727116 1.0254031 1.0681258 1.0916786 1.1407945 1.1441480 1.1586101 1.1784819 1.1973504 1.2271676 1.2679090 1.2761318 1.3040212 1.3382349 1.3974896 1.4938433 1.5702699 1.5993391 1.6296310 1.6681137 1.6905296 1.6995281 1.7826574 1.8833260 1.9463430 1.9545367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1268.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 862.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.20000 280 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850310 -3.3844708 -3.3805224 -3.3799691 -3.3766781 -3.3757063 -2.0032425 -2.0032124 -2.0031880 -2.0031546 -2.0031438 -2.0030842 -2.0022883 -2.0022654 -2.0021784 -2.0021311 -1.4598417 -0.3991012 -0.3751541 -0.3616919 -0.2901234 -0.1841978 0.2150759 0.2909024 0.3056509 0.3141270 0.3513913 0.3589719 0.3790445 0.4563574 0.4593300 0.4899363 0.4954759 0.5032338 0.5566412 0.6155181 0.6663140 0.7021794 0.7382192 0.8316618 0.8606102 0.9145234 0.9347250 0.9471999 0.9716656 1.0267331 1.0759060 1.0904876 1.1359667 1.1503683 1.1675527 1.1769748 1.1930471 1.2225461 1.2684271 1.2732670 1.3037051 1.3362471 1.4168678 1.4816558 1.5559322 1.6009052 1.6189792 1.6701050 1.6875203 1.6944081 1.7899904 1.8807063 1.9466501 1.9680966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.90000 0.20000 281 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850528 -3.3844683 -3.3805245 -3.3799474 -3.3766803 -3.3757041 -2.0032452 -2.0032103 -2.0031885 -2.0031465 -2.0031430 -2.0030647 -2.0022905 -2.0022640 -2.0021701 -2.0021379 -1.4598731 -0.3992743 -0.3735030 -0.3628376 -0.2906714 -0.1839658 0.2145063 0.2911312 0.3054900 0.3144545 0.3516357 0.3585630 0.3797796 0.4567818 0.4589342 0.4902401 0.4959074 0.5041833 0.5552196 0.6179983 0.6633787 0.7027186 0.7397731 0.8299099 0.8621618 0.9183889 0.9281342 0.9452974 0.9715571 1.0271001 1.0819992 1.0872113 1.1336317 1.1506635 1.1749721 1.1818081 1.1838895 1.2212812 1.2697079 1.2712778 1.3034924 1.3355935 1.4262768 1.4755175 1.5501196 1.6028921 1.6138021 1.6706588 1.6870167 1.6923433 1.7928705 1.8799661 1.9460149 1.9734338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.22000 0.00000 0.22000 282 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844519 -3.3844126 -3.3805957 -3.3805572 -3.3766055 -3.3757742 -2.0032954 -2.0032311 -2.0031900 -2.0031707 -2.0031655 -2.0030894 -2.0023220 -2.0022851 -2.0021863 -2.0021376 -1.4588154 -0.3991149 -0.3918797 -0.3548590 -0.2726979 -0.1915966 0.2318920 0.2789865 0.3107314 0.3115252 0.3350263 0.3666173 0.3698019 0.4510115 0.4640190 0.4802900 0.4832720 0.4852762 0.5823274 0.5824407 0.6830923 0.6871223 0.7380247 0.8314584 0.8726635 0.9140606 0.9513057 0.9728503 1.0109765 1.0240607 1.0586143 1.0804429 1.1018490 1.1349934 1.1529754 1.1810450 1.2258313 1.2534169 1.2753327 1.2820467 1.2971841 1.3378601 1.3646600 1.5253896 1.6030415 1.6264531 1.6608080 1.6733429 1.7022142 1.7533025 1.7864169 1.8802667 1.9063084 1.9087517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.02000 0.22000 283 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844596 -3.3841930 -3.3808172 -3.3805537 -3.3765812 -3.3757965 -2.0032986 -2.0032393 -2.0031898 -2.0031663 -2.0031612 -2.0030847 -2.0023330 -2.0022976 -2.0021904 -2.0021365 -1.4584911 -0.4031169 -0.3905373 -0.3547344 -0.2677114 -0.1937690 0.2357181 0.2756171 0.3114669 0.3125956 0.3288802 0.3651302 0.3727596 0.4497601 0.4643215 0.4772694 0.4795955 0.4817804 0.5769504 0.5871455 0.6802511 0.6806032 0.7463718 0.8336933 0.8732814 0.9163501 0.9546006 0.9654041 1.0227037 1.0295505 1.0499039 1.0859376 1.1042859 1.1227875 1.1506374 1.1860659 1.2384755 1.2583146 1.2779434 1.2804876 1.2957979 1.3333616 1.3742992 1.5249357 1.6030009 1.6175676 1.6710611 1.6844774 1.7099830 1.7657768 1.7999929 1.8678137 1.8934889 1.9208636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.04000 0.22000 284 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844874 -3.3839266 -3.3810856 -3.3805310 -3.3765536 -3.3758219 -2.0033021 -2.0032464 -2.0031915 -2.0031733 -2.0031597 -2.0030833 -2.0023359 -2.0022901 -2.0021749 -2.0021343 -1.4581275 -0.4072013 -0.3886163 -0.3552005 -0.2623423 -0.1960640 0.2382172 0.2731989 0.3116010 0.3137508 0.3231188 0.3641006 0.3760192 0.4482071 0.4639295 0.4740249 0.4756164 0.4788547 0.5725894 0.5907448 0.6721714 0.6771090 0.7551628 0.8394486 0.8722377 0.9146533 0.9552061 0.9641357 1.0208112 1.0394266 1.0500147 1.0899968 1.0960695 1.1271980 1.1530199 1.1905675 1.2504453 1.2615674 1.2758794 1.2822758 1.2974513 1.3316249 1.3863590 1.5188843 1.5788910 1.6248319 1.6814623 1.6968790 1.7246419 1.7745294 1.8137726 1.8593280 1.8831731 1.9314444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.06000 0.22000 285 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845183 -3.3836339 -3.3813811 -3.3805059 -3.3765241 -3.3758494 -2.0033153 -2.0032583 -2.0031919 -2.0031734 -2.0031520 -2.0030753 -2.0023312 -2.0022805 -2.0021723 -2.0021240 -1.4577308 -0.4110125 -0.3864490 -0.3561869 -0.2567492 -0.1983907 0.2382000 0.2727220 0.3082526 0.3149091 0.3214223 0.3632855 0.3794233 0.4460759 0.4625830 0.4706659 0.4722071 0.4760856 0.5693822 0.5929965 0.6629847 0.6738200 0.7626178 0.8477640 0.8716045 0.9095801 0.9468180 0.9740799 1.0144481 1.0439702 1.0570040 1.0784644 1.1020281 1.1435109 1.1577305 1.1946958 1.2571134 1.2643722 1.2750210 1.2849223 1.3023096 1.3323488 1.3998409 1.5087580 1.5509149 1.6305295 1.6895565 1.7116745 1.7394445 1.7813517 1.8244075 1.8553252 1.8811448 1.9351433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.08000 0.22000 286 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845511 -3.3833212 -3.3816969 -3.3804780 -3.3764922 -3.3758786 -2.0033148 -2.0032666 -2.0031920 -2.0031583 -2.0031379 -2.0030574 -2.0023144 -2.0022810 -2.0021600 -2.0021198 -1.4573079 -0.4144249 -0.3841589 -0.3576225 -0.2510804 -0.2006584 0.2354601 0.2736337 0.3025116 0.3167472 0.3231694 0.3624512 0.3828850 0.4431281 0.4602863 0.4673454 0.4696342 0.4734170 0.5672102 0.5939097 0.6537565 0.6702705 0.7678274 0.8548173 0.8752682 0.9025647 0.9408823 0.9804213 1.0086459 1.0415676 1.0625814 1.0766150 1.1163496 1.1562998 1.1682071 1.1986565 1.2530433 1.2715443 1.2784761 1.2868281 1.3104209 1.3355229 1.4143707 1.4957223 1.5227213 1.6332599 1.6945576 1.7298591 1.7440296 1.7912193 1.8349679 1.8518976 1.8887741 1.9322686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.10000 0.22000 287 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845867 -3.3829925 -3.3820300 -3.3804488 -3.3764588 -3.3759096 -2.0033177 -2.0032743 -2.0031992 -2.0031590 -2.0031208 -2.0030395 -2.0023128 -2.0022850 -2.0021605 -2.0021159 -1.4568657 -0.4173696 -0.3818308 -0.3594419 -0.2454730 -0.2027820 0.2309719 0.2730428 0.2991422 0.3190474 0.3259722 0.3614619 0.3862931 0.4393218 0.4573199 0.4642078 0.4675507 0.4710017 0.5657568 0.5935810 0.6450661 0.6660678 0.7706381 0.8565366 0.8866407 0.8949565 0.9377935 0.9788818 1.0043908 1.0380668 1.0675027 1.0883159 1.1323821 1.1625670 1.1841813 1.2021866 1.2458747 1.2760763 1.2848308 1.2891170 1.3198236 1.3418266 1.4290901 1.4807931 1.4960022 1.6341481 1.6972109 1.7360980 1.7485354 1.8041290 1.8474074 1.8508196 1.8969512 1.9273354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.12000 0.22000 288 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846231 -3.3826536 -3.3823752 -3.3804189 -3.3764246 -3.3759427 -2.0033224 -2.0032978 -2.0031998 -2.0031736 -2.0031052 -2.0030265 -2.0023143 -2.0022922 -2.0021764 -2.0021195 -1.4564115 -0.4198025 -0.3795376 -0.3615860 -0.2400500 -0.2046855 0.2258075 0.2685131 0.3003772 0.3216812 0.3291941 0.3602883 0.3895290 0.4348670 0.4538574 0.4614095 0.4652761 0.4693196 0.5644820 0.5921669 0.6374142 0.6606778 0.7716336 0.8557970 0.8873910 0.9023854 0.9345374 0.9743252 1.0006920 1.0407325 1.0738212 1.1052789 1.1478863 1.1672257 1.1981520 1.2062978 1.2372552 1.2785872 1.2881278 1.2951386 1.3290030 1.3525056 1.4425317 1.4659233 1.4724682 1.6345846 1.6965761 1.7242805 1.7646616 1.8148446 1.8428617 1.8694863 1.8936272 1.9282059 1.9944399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.14000 0.22000 289 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846605 -3.3827252 -3.3823094 -3.3803879 -3.3763896 -3.3759753 -2.0033178 -2.0033041 -2.0031958 -2.0031765 -2.0030610 -2.0030116 -2.0023111 -2.0022873 -2.0021660 -2.0021108 -1.4559527 -0.4216951 -0.3773443 -0.3640029 -0.2349185 -0.2063090 0.2206884 0.2613169 0.3045378 0.3245425 0.3325977 0.3590164 0.3924487 0.4300965 0.4499870 0.4591439 0.4624950 0.4685846 0.5627243 0.5898168 0.6311801 0.6536327 0.7719425 0.8547215 0.8817995 0.9146825 0.9305103 0.9754444 0.9984958 1.0475704 1.0815160 1.1246245 1.1615173 1.1714116 1.2058370 1.2132952 1.2285142 1.2802218 1.2894349 1.3033469 1.3372949 1.3674596 1.4446078 1.4521279 1.4648984 1.6355231 1.6886383 1.7163929 1.7784547 1.8165727 1.8432570 1.8655998 1.8972888 1.9375474 1.9891423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.16000 0.22000 290 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846977 -3.3830764 -3.3819654 -3.3803576 -3.3763547 -3.3760078 -2.0033228 -2.0033152 -2.0031940 -2.0031773 -2.0030506 -2.0030117 -2.0023099 -2.0022930 -2.0021666 -2.0021074 -1.4554967 -0.4230332 -0.3753085 -0.3666480 -0.2301679 -0.2076139 0.2160649 0.2532499 0.3095408 0.3274582 0.3359710 0.3578824 0.3948787 0.4252992 0.4458064 0.4575655 0.4594609 0.4684874 0.5598904 0.5866172 0.6264570 0.6447998 0.7727109 0.8534347 0.8788902 0.9085783 0.9405644 0.9809789 1.0012340 1.0563109 1.0903221 1.1443732 1.1705795 1.1761942 1.2091924 1.2177668 1.2214434 1.2811882 1.2897988 1.3098328 1.3452122 1.3829270 1.4307181 1.4467056 1.4761095 1.6373463 1.6739692 1.7143146 1.7866279 1.8100518 1.8398567 1.8498885 1.9101752 1.9529752 1.9838779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.18000 0.22000 291 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847337 -3.3834219 -3.3816271 -3.3803275 -3.3763203 -3.3760395 -2.0033270 -2.0033191 -2.0031862 -2.0031730 -2.0030222 -2.0029943 -2.0023050 -2.0022828 -2.0021639 -2.0020900 -1.4550506 -0.4238128 -0.3734792 -0.3694781 -0.2258657 -0.2085852 0.2122287 0.2451549 0.3143996 0.3300990 0.3390564 0.3573198 0.3966677 0.4207163 0.4414880 0.4564239 0.4568435 0.4687558 0.5557267 0.5825454 0.6228642 0.6345810 0.7746727 0.8517867 0.8795728 0.8972040 0.9521372 0.9872498 1.0121421 1.0660686 1.1002978 1.1626992 1.1727021 1.1829133 1.2086240 1.2140553 1.2234139 1.2822660 1.2891969 1.3131944 1.3542521 1.3881011 1.4257674 1.4548960 1.4881616 1.6389431 1.6597443 1.7138405 1.7796537 1.8036762 1.8227225 1.8519057 1.9195967 1.9648990 1.9864137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 772.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.20000 0.22000 292 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837572 -3.3812995 -3.3802985 -3.3762869 -3.3760704 -2.0033487 -2.0033148 -2.0031873 -2.0031594 -2.0029964 -2.0029791 -2.0022959 -2.0022829 -2.0021528 -2.0020848 -1.4546212 -0.4240409 -0.3725570 -0.3717916 -0.2220563 -0.2092330 0.2093631 0.2374130 0.3187051 0.3319377 0.3416185 0.3578684 0.3977117 0.4165338 0.4372129 0.4535406 0.4570620 0.4692245 0.5503771 0.5774323 0.6194990 0.6239137 0.7780915 0.8505286 0.8829303 0.8880870 0.9572212 0.9973665 1.0286034 1.0762345 1.1110891 1.1680567 1.1798075 1.1860741 1.2042458 1.2153049 1.2238188 1.2836169 1.2873567 1.3148340 1.3649028 1.3758085 1.4397735 1.4736485 1.4991408 1.6326067 1.6562675 1.7127628 1.7591920 1.7859528 1.8270608 1.8505377 1.9258363 1.9658726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.22000 0.22000 293 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848022 -3.3840764 -3.3809886 -3.3802710 -3.3762554 -3.3761000 -2.0033542 -2.0033220 -2.0031851 -2.0031652 -2.0029847 -2.0029678 -2.0022902 -2.0022796 -2.0021477 -2.0020798 -1.4542151 -0.4237353 -0.3756165 -0.3705008 -0.2187665 -0.2095841 0.2075635 0.2302283 0.3223024 0.3324694 0.3436847 0.3597619 0.3980285 0.4129088 0.4331496 0.4509289 0.4582022 0.4697705 0.5442137 0.5709948 0.6130855 0.6162680 0.7830207 0.8507714 0.8785728 0.8919887 0.9573352 1.0104826 1.0475367 1.0864121 1.1222817 1.1600301 1.1815324 1.1916678 1.2042129 1.2146691 1.2254834 1.2844292 1.2876639 1.3167613 1.3555834 1.3806820 1.4597241 1.4976561 1.5097656 1.6200820 1.6632296 1.7092773 1.7340864 1.7694841 1.8322284 1.8503385 1.9242431 1.9707146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 617.490 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.24000 0.22000 294 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848336 -3.3843742 -3.3806990 -3.3802449 -3.3762254 -3.3761275 -2.0033595 -2.0033233 -2.0031783 -2.0031630 -2.0029751 -2.0029393 -2.0023110 -2.0022846 -2.0021572 -2.0020652 -1.4538382 -0.4229222 -0.3788373 -0.3694014 -0.2160243 -0.2096572 0.2068398 0.2237266 0.3250825 0.3317339 0.3454070 0.3626377 0.3977558 0.4099670 0.4294167 0.4487101 0.4601321 0.4703204 0.5376380 0.5630485 0.6044579 0.6111625 0.7894444 0.8528708 0.8738004 0.9013683 0.9557277 1.0231291 1.0672722 1.0961746 1.1325252 1.1489236 1.1728299 1.1990234 1.2062750 1.2127832 1.2280707 1.2838761 1.2922862 1.3196602 1.3377243 1.3962107 1.4797754 1.5130303 1.5308578 1.6088205 1.6736762 1.6996424 1.7120308 1.7575540 1.8299338 1.8571499 1.9138975 1.9801738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.26000 0.22000 295 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846470 -3.3804356 -3.3802215 -3.3761987 -3.3761530 -2.0033942 -2.0033283 -2.0031822 -2.0031636 -2.0029596 -2.0029336 -2.0023096 -2.0023054 -2.0021544 -2.0020693 -1.4534961 -0.4216373 -0.3821408 -0.3685353 -0.2139118 -0.2094080 0.2071104 0.2179954 0.3267546 0.3304495 0.3467723 0.3658877 0.3971167 0.4078103 0.4260770 0.4470093 0.4625840 0.4707878 0.5309857 0.5538296 0.5975298 0.6050200 0.7971504 0.8561069 0.8723546 0.9125651 0.9540552 1.0326268 1.0865466 1.1052057 1.1344830 1.1402904 1.1661892 1.2026872 1.2079256 1.2115669 1.2287054 1.2847266 1.2980485 1.3177453 1.3291359 1.4124844 1.4958809 1.5207886 1.5592679 1.6013783 1.6788256 1.6882384 1.6983483 1.7512056 1.8249893 1.8665181 1.8994503 1.9854330 1.9903006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.22000 296 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848883 -3.3848878 -3.3802012 -3.3802005 -3.3761753 -3.3761744 -2.0033971 -2.0033305 -2.0031762 -2.0031627 -2.0029478 -2.0029283 -2.0023323 -2.0023040 -2.0021557 -2.0020676 -1.4531936 -0.4199239 -0.3855036 -0.3678798 -0.2125830 -0.2087079 0.2081609 0.2131451 0.3264731 0.3299093 0.3477754 0.3689898 0.3963481 0.4065228 0.4231434 0.4459904 0.4652238 0.4711722 0.5245159 0.5440721 0.5921749 0.5982057 0.8054321 0.8596365 0.8749755 0.9246005 0.9533924 1.0365326 1.1018066 1.1130329 1.1253349 1.1382820 1.1675576 1.2036526 1.2076880 1.2123974 1.2268479 1.2868284 1.2951929 1.3158363 1.3361221 1.4275189 1.5044423 1.5278801 1.5798182 1.6049094 1.6637417 1.6871645 1.7004572 1.7503071 1.8208021 1.8739559 1.8851926 1.9753810 1.9800758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.22000 297 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850958 -3.3849098 -3.3801829 -3.3800003 -3.3761940 -3.3761534 -2.0033695 -2.0033363 -2.0031747 -2.0031577 -2.0029513 -2.0029265 -2.0023465 -2.0023259 -2.0021604 -2.0020645 -1.4529349 -0.4178339 -0.3889012 -0.3674043 -0.2119949 -0.2076137 0.2083133 0.2106386 0.3248352 0.3298591 0.3485089 0.3715754 0.3956075 0.4061216 0.4205868 0.4458188 0.4673773 0.4717352 0.5184062 0.5346899 0.5875471 0.5918112 0.8129784 0.8645768 0.8805225 0.9354355 0.9554445 1.0330345 1.0997793 1.1199518 1.1295717 1.1381656 1.1714042 1.2027816 1.2056589 1.2142153 1.2235063 1.2807953 1.2920864 1.3253904 1.3479503 1.4389863 1.5062923 1.5316047 1.5811087 1.6256174 1.6554342 1.6813798 1.7136022 1.7538915 1.8180105 1.8663857 1.8841080 1.9590115 1.9678445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.32000 0.22000 298 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852661 -3.3849282 -3.3801681 -3.3798357 -3.3762099 -3.3761366 -2.0033725 -2.0033443 -2.0031757 -2.0031613 -2.0029493 -2.0029320 -2.0023583 -2.0023193 -2.0021638 -2.0020653 -1.4527237 -0.4154281 -0.3923030 -0.3670755 -0.2118206 -0.2064551 0.2053935 0.2123503 0.3231352 0.3293563 0.3490919 0.3734512 0.3949837 0.4065091 0.4183714 0.4466653 0.4678846 0.4731658 0.5128296 0.5265141 0.5822784 0.5875649 0.8184494 0.8727991 0.8868974 0.9416631 0.9627254 1.0230912 1.0885771 1.1253279 1.1356353 1.1472650 1.1733511 1.2008461 1.2039194 1.2140716 1.2214867 1.2691344 1.2950066 1.3373961 1.3634901 1.4446794 1.5040703 1.5294422 1.5774656 1.6397452 1.6587644 1.6857111 1.7275658 1.7611432 1.8165230 1.8538161 1.8856684 1.9436885 1.9532462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.34000 0.22000 299 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3849417 -3.3801570 -3.3797095 -3.3762216 -3.3761242 -2.0033869 -2.0033391 -2.0031791 -2.0031649 -2.0029563 -2.0029300 -2.0023765 -2.0023071 -2.0021690 -2.0020645 -1.4525627 -0.4127852 -0.3956607 -0.3668614 -0.2118167 -0.2054712 0.2029897 0.2143314 0.3217808 0.3284308 0.3495727 0.3746252 0.3945120 0.4074291 0.4164781 0.4486298 0.4666087 0.4751047 0.5081288 0.5201098 0.5770327 0.5852131 0.8215704 0.8843448 0.8926027 0.9436746 0.9728287 1.0104109 1.0781418 1.1278206 1.1383141 1.1578690 1.1757955 1.1994556 1.2024923 1.2122628 1.2209400 1.2588558 1.2976239 1.3497860 1.3817518 1.4439959 1.4978792 1.5235449 1.5746641 1.6412436 1.6713492 1.6963618 1.7448782 1.7703062 1.8152723 1.8441663 1.8813532 1.9318874 1.9384577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1057.382 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.36000 0.22000 300 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849510 -3.3801486 -3.3796253 -3.3762301 -3.3761154 -2.0034032 -2.0033269 -2.0031787 -2.0031615 -2.0029552 -2.0029265 -2.0023872 -2.0023226 -2.0021721 -2.0020743 -1.4524542 -0.4100418 -0.3988641 -0.3667350 -0.2118642 -0.2047720 0.2013773 0.2159346 0.3208984 0.3274403 0.3499306 0.3752540 0.3941980 0.4085204 0.4149447 0.4516278 0.4640274 0.4766507 0.5048338 0.5157127 0.5730965 0.5838466 0.8230421 0.8958430 0.8982547 0.9429315 0.9803610 1.0000571 1.0707908 1.1261905 1.1394663 1.1653671 1.1817415 1.1970558 1.2024700 1.2102777 1.2202549 1.2511191 1.2992576 1.3612456 1.4002913 1.4390305 1.4871281 1.5183992 1.5737589 1.6411149 1.6829013 1.7041882 1.7660666 1.7789861 1.8122506 1.8381848 1.8733302 1.9194857 1.9286669 1.9873706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.22000 301 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855294 -3.3849555 -3.3801450 -3.3795813 -3.3762336 -3.3761108 -2.0033784 -2.0033257 -2.0031661 -2.0031562 -2.0029589 -2.0029387 -2.0023887 -2.0023137 -2.0021723 -2.0020776 -1.4523996 -0.4076703 -0.4014605 -0.3666768 -0.2119020 -0.2044108 0.2005726 0.2168278 0.3204837 0.3267992 0.3501235 0.3755192 0.3940430 0.4093455 0.4139569 0.4550843 0.4607605 0.4774817 0.5032429 0.5134303 0.5710141 0.5832050 0.8235962 0.8984313 0.9083004 0.9398370 0.9819752 0.9966358 1.0672601 1.1230906 1.1401916 1.1708368 1.1853612 1.1977705 1.2014307 1.2092609 1.2192565 1.2468893 1.3001554 1.3690239 1.4138609 1.4347067 1.4763389 1.5158806 1.5738684 1.6411896 1.6898599 1.7075578 1.7839750 1.7862677 1.8052737 1.8358359 1.8678822 1.9093524 1.9239748 1.9818750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.22000 302 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846362 -3.3844085 -3.3805954 -3.3803702 -3.3766262 -3.3757547 -2.0032857 -2.0032235 -2.0031876 -2.0031716 -2.0031553 -2.0030727 -2.0023177 -2.0022752 -2.0021843 -2.0021379 -1.4590948 -0.3967435 -0.3911475 -0.3556318 -0.2771407 -0.1896337 0.2277904 0.2822857 0.3094199 0.3116286 0.3399304 0.3665361 0.3694840 0.4521657 0.4632914 0.4829856 0.4861554 0.4894233 0.5765991 0.5889436 0.6841945 0.6909135 0.7328417 0.8324305 0.8689132 0.9111018 0.9520273 0.9762143 0.9945291 1.0225000 1.0632997 1.0802181 1.1069883 1.1389899 1.1638842 1.1752925 1.2140497 1.2474397 1.2729595 1.2823112 1.2997470 1.3432235 1.3609441 1.5193180 1.5960123 1.6239469 1.6564314 1.6715060 1.6994992 1.7379777 1.7769637 1.8868148 1.9037243 1.9223545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.82000 0.22000 303 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848024 -3.3843907 -3.3806092 -3.3802021 -3.3766425 -3.3757389 -2.0032705 -2.0032178 -2.0031747 -2.0031690 -2.0031548 -2.0030699 -2.0022909 -2.0022805 -2.0021806 -2.0021273 -1.4593245 -0.3969794 -0.3874560 -0.3570736 -0.2808864 -0.1879591 0.2240454 0.2849364 0.3082315 0.3123536 0.3432295 0.3642164 0.3724190 0.4533319 0.4623570 0.4852663 0.4886334 0.4934877 0.5704341 0.5962518 0.6806367 0.6934164 0.7326349 0.8351542 0.8629972 0.9107797 0.9532530 0.9744679 0.9783508 1.0239363 1.0611666 1.0875786 1.1191533 1.1391268 1.1660829 1.1765918 1.2050905 1.2405964 1.2715298 1.2814273 1.3017138 1.3418674 1.3714013 1.5082195 1.5891068 1.6100390 1.6506731 1.6787703 1.6980619 1.7235429 1.7738830 1.8790669 1.9190034 1.9348138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.22000 304 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849299 -3.3843772 -3.3806197 -3.3800733 -3.3766553 -3.3757269 -2.0032424 -2.0032060 -2.0031668 -2.0031634 -2.0031552 -2.0030807 -2.0022884 -2.0022687 -2.0021817 -2.0021235 -1.4595004 -0.3977447 -0.3830452 -0.3591238 -0.2838043 -0.1866402 0.2210136 0.2867680 0.3073166 0.3133710 0.3451965 0.3622008 0.3755601 0.4545167 0.4613611 0.4870542 0.4907231 0.4970798 0.5645126 0.6039914 0.6729287 0.6958913 0.7357955 0.8363119 0.8594291 0.9131572 0.9514803 0.9635618 0.9712946 1.0263382 1.0630628 1.0924039 1.1330244 1.1403619 1.1588477 1.1814210 1.2001849 1.2339324 1.2710739 1.2795766 1.3027331 1.3379149 1.3901826 1.4952985 1.5756411 1.6035722 1.6416148 1.6840507 1.6958672 1.7138099 1.7771814 1.8726970 1.9341002 1.9446011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.22000 305 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850153 -3.3843677 -3.3806270 -3.3799863 -3.3766641 -3.3757187 -2.0032232 -2.0032123 -2.0031731 -2.0031565 -2.0031386 -2.0030656 -2.0022828 -2.0022648 -2.0021803 -2.0021258 -1.4596194 -0.3983581 -0.3789223 -0.3615320 -0.2857979 -0.1857298 0.2188991 0.2878615 0.3067020 0.3143250 0.3462781 0.3607102 0.3780941 0.4556246 0.4604241 0.4882815 0.4922757 0.4998773 0.5597019 0.6113565 0.6644407 0.6979010 0.7395867 0.8336302 0.8612502 0.9173781 0.9454499 0.9515093 0.9703512 1.0275416 1.0702828 1.0930231 1.1344418 1.1460924 1.1608841 1.1814588 1.1965840 1.2282986 1.2712991 1.2774914 1.3030843 1.3348785 1.4110439 1.4827814 1.5595483 1.6034438 1.6317220 1.6852400 1.6950308 1.7076304 1.7834347 1.8695385 1.9375999 1.9584165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.22000 306 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850588 -3.3843631 -3.3806314 -3.3799439 -3.3766688 -3.3757145 -2.0032430 -2.0032149 -2.0031845 -2.0031559 -2.0031419 -2.0030663 -2.0022894 -2.0022713 -2.0021712 -2.0021350 -1.4596795 -0.3986834 -0.3760445 -0.3635242 -0.2868079 -0.1852658 0.2178149 0.2883564 0.3063959 0.3148931 0.3467666 0.3599050 0.3794858 0.4564163 0.4597415 0.4888897 0.4931112 0.5014626 0.5569432 0.6164650 0.6584999 0.6990159 0.7420313 0.8307617 0.8642631 0.9220987 0.9383378 0.9448950 0.9705310 1.0278371 1.0799199 1.0886128 1.1324102 1.1451145 1.1744832 1.1805328 1.1888544 1.2254812 1.2724338 1.2753452 1.3028842 1.3333762 1.4273718 1.4728782 1.5486730 1.6047305 1.6246862 1.6845442 1.6972149 1.7026729 1.7879073 1.8686359 1.9357538 1.9695416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 840.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.00000 0.24000 307 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843524 -3.3843072 -3.3807038 -3.3806590 -3.3765818 -3.3757957 -2.0032989 -2.0032369 -2.0031901 -2.0031591 -2.0031528 -2.0030829 -2.0023234 -2.0022850 -2.0021849 -2.0021359 -1.4585091 -0.4031799 -0.3908031 -0.3544127 -0.2674934 -0.1939465 0.2359778 0.2750053 0.3119492 0.3121322 0.3297263 0.3646642 0.3727210 0.4495965 0.4648064 0.4773358 0.4803760 0.4813570 0.5772953 0.5878191 0.6787773 0.6824492 0.7452365 0.8301737 0.8742937 0.9164096 0.9498355 0.9653693 1.0228243 1.0335994 1.0499879 1.0906550 1.1037756 1.1279001 1.1472255 1.1865859 1.2367553 1.2588429 1.2781052 1.2795341 1.2965567 1.3333455 1.3747631 1.5217781 1.6072494 1.6111780 1.6701989 1.6797688 1.7094517 1.7655775 1.8029487 1.8667075 1.9074218 1.9088223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.02000 0.24000 308 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843590 -3.3840742 -3.3809389 -3.3806572 -3.3765566 -3.3758195 -2.0033007 -2.0032457 -2.0031902 -2.0031675 -2.0031609 -2.0030833 -2.0023352 -2.0023031 -2.0021909 -2.0021329 -1.4581819 -0.4073757 -0.3890423 -0.3542741 -0.2625505 -0.1961916 0.2387517 0.2723230 0.3121476 0.3131185 0.3249379 0.3629113 0.3759525 0.4482698 0.4646738 0.4741583 0.4766248 0.4782970 0.5725322 0.5926459 0.6753396 0.6766489 0.7527757 0.8334889 0.8735354 0.9185121 0.9538712 0.9573900 1.0230383 1.0444488 1.0482102 1.0957524 1.1039586 1.1205860 1.1455332 1.1913740 1.2489147 1.2623892 1.2762371 1.2810732 1.2971006 1.3297153 1.3865875 1.5198250 1.5889761 1.6170472 1.6776097 1.6873438 1.7196663 1.7758210 1.8163176 1.8576701 1.8983299 1.9246284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.04000 0.24000 309 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843878 -3.3837949 -3.3812198 -3.3806336 -3.3765275 -3.3758462 -2.0033160 -2.0032557 -2.0031899 -2.0031701 -2.0031531 -2.0030744 -2.0023292 -2.0022790 -2.0021666 -2.0021219 -1.4578205 -0.4113397 -0.3869957 -0.3547172 -0.2573034 -0.1985070 0.2394307 0.2711646 0.3105163 0.3140764 0.3222350 0.3616814 0.3793776 0.4465572 0.4636653 0.4708128 0.4728195 0.4757973 0.5689905 0.5960984 0.6676440 0.6732777 0.7597366 0.8399645 0.8726770 0.9156967 0.9473999 0.9644717 1.0179593 1.0484749 1.0564764 1.0874937 1.1030104 1.1328492 1.1494362 1.1958310 1.2564359 1.2645099 1.2757290 1.2841822 1.3005711 1.3287959 1.4004507 1.5128720 1.5619219 1.6242722 1.6856481 1.6972271 1.7324001 1.7838709 1.8269543 1.8540145 1.8943147 1.9364413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.06000 0.24000 310 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844194 -3.3834911 -3.3815261 -3.3806072 -3.3764970 -3.3758748 -2.0033193 -2.0032632 -2.0031938 -2.0031723 -2.0031435 -2.0030595 -2.0023105 -2.0022815 -2.0021599 -2.0021215 -1.4574310 -0.4149271 -0.3847975 -0.3556767 -0.2519064 -0.2007992 0.2374122 0.2716356 0.3061352 0.3155870 0.3228979 0.3606978 0.3828901 0.4441420 0.4616582 0.4674318 0.4699207 0.4732832 0.5666120 0.5980597 0.6587542 0.6702567 0.7648361 0.8472672 0.8748134 0.9099351 0.9392115 0.9746823 1.0132163 1.0496768 1.0614457 1.0753576 1.1150513 1.1460771 1.1590524 1.1998096 1.2532777 1.2697497 1.2795805 1.2863585 1.3078007 1.3305999 1.4155149 1.5024407 1.5335001 1.6277370 1.6904334 1.7121439 1.7414846 1.7916579 1.8353274 1.8531115 1.8987198 1.9393534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.08000 0.24000 311 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844539 -3.3831702 -3.3818511 -3.3805782 -3.3764643 -3.3759051 -2.0033184 -2.0032697 -2.0031942 -2.0031632 -2.0031271 -2.0030425 -2.0023166 -2.0022859 -2.0021566 -2.0021171 -1.4570201 -0.4180581 -0.3825356 -0.3570871 -0.2465057 -0.2029759 0.2333844 0.2718483 0.3024346 0.3175611 0.3251085 0.3597505 0.3864015 0.4408201 0.4589567 0.4641795 0.4679098 0.4706973 0.5651714 0.5985646 0.6498365 0.6668511 0.7676420 0.8517731 0.8828434 0.9031399 0.9338818 0.9793420 1.0105915 1.0429351 1.0650532 1.0790653 1.1301336 1.1537221 1.1749843 1.2032354 1.2461798 1.2733360 1.2854386 1.2882490 1.3175189 1.3361149 1.4309441 1.4898904 1.5057919 1.6284818 1.6918238 1.7301556 1.7419999 1.7999179 1.8469949 1.8511213 1.9081783 1.9323985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.10000 0.24000 312 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844892 -3.3828352 -3.3821906 -3.3805485 -3.3764301 -3.3759370 -2.0033250 -2.0032832 -2.0031906 -2.0031548 -2.0031155 -2.0030354 -2.0023146 -2.0022896 -2.0021638 -2.0021190 -1.4565947 -0.4206808 -0.3802850 -0.3588874 -0.2412361 -0.2049519 0.2284392 0.2693062 0.3020540 0.3199085 0.3279220 0.3587305 0.3897943 0.4366721 0.4558455 0.4612090 0.4663974 0.4682027 0.5642248 0.5977647 0.6415244 0.6625425 0.7684829 0.8533210 0.8910072 0.9012278 0.9312378 0.9764055 1.0087839 1.0406189 1.0677783 1.0928977 1.1449606 1.1598942 1.1908346 1.2065511 1.2377939 1.2754938 1.2884277 1.2932954 1.3260725 1.3473812 1.4448845 1.4770602 1.4809194 1.6281784 1.6902285 1.7355221 1.7483081 1.8070805 1.8445463 1.8664121 1.9047654 1.9292848 1.9977909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.12000 0.24000 313 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845260 -3.3825388 -3.3824929 -3.3805180 -3.3763958 -3.3759701 -2.0033210 -2.0033006 -2.0032004 -2.0031726 -2.0030810 -2.0030193 -2.0023151 -2.0022920 -2.0021695 -2.0021160 -1.4561616 -0.4227603 -0.3781141 -0.3610231 -0.2362180 -0.2066545 0.2233734 0.2637727 0.3048807 0.3225499 0.3310042 0.3576391 0.3929171 0.4320070 0.4523517 0.4587208 0.4643025 0.4667823 0.5631302 0.5958324 0.6343409 0.6567790 0.7683277 0.8538773 0.8863348 0.9140999 0.9284778 0.9733678 1.0064728 1.0445885 1.0728401 1.1102157 1.1571866 1.1663593 1.2028985 1.2106348 1.2285995 1.2765946 1.2894651 1.2999211 1.3331492 1.3631565 1.4496085 1.4591477 1.4743987 1.6282018 1.6847199 1.7273124 1.7647058 1.8101706 1.8396981 1.8718291 1.8952159 1.9391897 1.9933513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.14000 0.24000 314 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845633 -3.3828900 -3.3821479 -3.3804871 -3.3763614 -3.3760026 -2.0033290 -2.0033168 -2.0031978 -2.0031763 -2.0030547 -2.0030155 -2.0023098 -2.0022927 -2.0021818 -2.0021095 -1.4557280 -0.4242764 -0.3760829 -0.3634460 -0.2315566 -0.2080265 0.2186880 0.2566957 0.3091786 0.3253623 0.3341491 0.3566187 0.3956027 0.4271759 0.4484890 0.4569036 0.4615008 0.4665370 0.5612003 0.5929139 0.6286403 0.6492513 0.7683688 0.8541933 0.8811470 0.9159491 0.9340747 0.9783414 1.0047087 1.0511100 1.0806225 1.1288806 1.1645544 1.1742024 1.2089508 1.2166034 1.2194530 1.2770815 1.2900936 1.3060615 1.3401886 1.3802372 1.4372478 1.4505980 1.4844244 1.6295520 1.6747716 1.7206147 1.7771597 1.8056697 1.8391346 1.8470025 1.9077547 1.9534733 1.9884478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.16000 0.24000 315 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846000 -3.3832387 -3.3818060 -3.3804567 -3.3763267 -3.3760351 -2.0033339 -2.0033232 -2.0031974 -2.0031772 -2.0030441 -2.0030045 -2.0023099 -2.0022942 -2.0021804 -2.0021058 -1.4553007 -0.4252197 -0.3742418 -0.3661148 -0.2273393 -0.2090313 0.2147055 0.2491590 0.3136896 0.3280925 0.3371420 0.3559729 0.3976674 0.4224601 0.4443735 0.4559298 0.4586399 0.4667836 0.5579515 0.5890208 0.6244114 0.6401316 0.7694916 0.8538585 0.8787462 0.9054781 0.9477691 0.9900624 1.0055783 1.0585393 1.0904984 1.1471519 1.1673913 1.1815227 1.2100887 1.2132154 1.2207508 1.2774794 1.2898181 1.3098669 1.3477165 1.3917879 1.4262344 1.4556458 1.4967377 1.6325016 1.6621088 1.7157695 1.7755366 1.8023912 1.8222773 1.8412110 1.9160281 1.9700842 1.9868780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.18000 0.24000 316 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846353 -3.3835799 -3.3814725 -3.3804269 -3.3762925 -3.3760668 -2.0033467 -2.0033271 -2.0031965 -2.0031720 -2.0030057 -2.0029917 -2.0023039 -2.0022878 -2.0021648 -2.0020938 -1.4548863 -0.4255919 -0.3726301 -0.3689907 -0.2236359 -0.2096506 0.2116334 0.2417192 0.3178278 0.3302681 0.3397864 0.3561369 0.3989699 0.4180793 0.4401863 0.4557857 0.4560640 0.4672887 0.5533248 0.5840253 0.6210988 0.6301504 0.7720826 0.8524844 0.8805691 0.8948733 0.9583503 1.0009753 1.0151603 1.0664980 1.1018734 1.1621868 1.1668761 1.1855422 1.2054493 1.2152910 1.2216954 1.2780300 1.2885119 1.3115947 1.3571539 1.3848860 1.4339738 1.4723180 1.5079421 1.6341210 1.6522217 1.7111570 1.7562189 1.7928174 1.8175175 1.8420626 1.9207086 1.9759248 1.9986300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.20000 0.24000 317 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846695 -3.3839076 -3.3811523 -3.3803985 -3.3762600 -3.3760968 -2.0033508 -2.0033191 -2.0031891 -2.0031637 -2.0029965 -2.0029807 -2.0022957 -2.0022857 -2.0021546 -2.0020827 -1.4544911 -0.4254059 -0.3720985 -0.3712127 -0.2205043 -0.2098793 0.2095898 0.2346726 0.3213833 0.3313170 0.3420321 0.3574299 0.3994808 0.4142184 0.4361018 0.4534148 0.4569534 0.4679184 0.5476369 0.5776970 0.6175091 0.6206271 0.7762052 0.8511584 0.8851996 0.8872963 0.9636574 1.0098340 1.0335691 1.0748424 1.1139415 1.1579017 1.1761392 1.1847689 1.2045997 1.2156518 1.2229399 1.2798977 1.2863255 1.3130635 1.3664054 1.3708336 1.4529555 1.4959601 1.5175497 1.6262382 1.6551171 1.7045866 1.7321680 1.7754721 1.8231760 1.8439569 1.9221166 1.9775161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.22000 0.24000 318 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847019 -3.3842159 -3.3808512 -3.3803712 -3.3762294 -3.3761254 -2.0033528 -2.0033208 -2.0031876 -2.0031650 -2.0029812 -2.0029636 -2.0022945 -2.0022867 -2.0021534 -2.0020729 -1.4541209 -0.4246835 -0.3752784 -0.3701267 -0.2179977 -0.2097118 0.2086110 0.2281961 0.3242997 0.3310222 0.3439457 0.3597146 0.3992948 0.4110116 0.4322694 0.4512721 0.4588288 0.4685768 0.5413316 0.5698986 0.6107258 0.6145892 0.7818516 0.8512875 0.8793653 0.8955057 0.9647118 1.0200286 1.0542120 1.0833226 1.1258665 1.1472672 1.1736777 1.1890543 1.2061133 1.2141092 1.2262174 1.2831618 1.2849885 1.3154788 1.3487990 1.3844420 1.4740958 1.5186754 1.5295655 1.6151568 1.6650412 1.6933438 1.7110301 1.7611359 1.8234725 1.8510655 1.9176902 1.9816624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.24000 0.24000 319 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845016 -3.3805745 -3.3803464 -3.3762012 -3.3761522 -2.0033797 -2.0033259 -2.0031874 -2.0031685 -2.0029690 -2.0029409 -2.0023086 -2.0022921 -2.0021532 -2.0020746 -1.4537812 -0.4234565 -0.3786143 -0.3692524 -0.2161599 -0.2091461 0.2086497 0.2224014 0.3265103 0.3297556 0.3454678 0.3625239 0.3986213 0.4085565 0.4287816 0.4495633 0.4613004 0.4692035 0.5348283 0.5608449 0.6035922 0.6092706 0.7889970 0.8532920 0.8753548 0.9066456 0.9637512 1.0292722 1.0746548 1.0916893 1.1346621 1.1361368 1.1646371 1.1954933 1.2074098 1.2122031 1.2288373 1.2837633 1.2897329 1.3183711 1.3315086 1.4005634 1.4936539 1.5269178 1.5542309 1.6066838 1.6694555 1.6846236 1.6960408 1.7514941 1.8204787 1.8609505 1.9074389 1.9839998 1.9951894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.24000 320 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847596 -3.3847584 -3.3803242 -3.3803239 -3.3761760 -3.3761756 -2.0033823 -2.0033261 -2.0031835 -2.0031682 -2.0029432 -2.0029282 -2.0023060 -2.0022882 -2.0021443 -2.0020692 -1.4534769 -0.4217650 -0.3820544 -0.3685942 -0.2149696 -0.2082339 0.2095647 0.2173768 0.3272276 0.3287586 0.3465236 0.3653717 0.3977192 0.4069211 0.4256799 0.4484089 0.4639938 0.4698101 0.5284802 0.5511875 0.5977099 0.6031156 0.7973685 0.8566444 0.8742934 0.9193285 0.9622751 1.0345733 1.0920764 1.0997203 1.1245895 1.1388913 1.1617796 1.2001564 1.2086965 1.2108877 1.2281378 1.2851641 1.2960164 1.3131419 1.3278507 1.4165745 1.5075922 1.5312705 1.5746146 1.6064209 1.6587008 1.6819541 1.6975369 1.7471385 1.8174880 1.8707950 1.8937150 1.9748134 1.9838839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.28000 0.24000 321 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849837 -3.3847823 -3.3803041 -3.3801066 -3.3761964 -3.3761528 -2.0033658 -2.0033267 -2.0031747 -2.0031595 -2.0029549 -2.0029258 -2.0023410 -2.0023161 -2.0021611 -2.0020669 -1.4532120 -0.4196587 -0.3855721 -0.3681218 -0.2142962 -0.2071267 0.2109517 0.2133616 0.3255274 0.3293002 0.3471684 0.3678937 0.3968037 0.4061139 0.4229539 0.4479397 0.4662090 0.4706721 0.5225363 0.5417630 0.5923525 0.5970577 0.8061922 0.8607655 0.8766199 0.9324949 0.9612842 1.0333008 1.0962134 1.1075918 1.1235560 1.1391917 1.1656217 1.2023768 1.2077815 1.2114697 1.2245738 1.2860729 1.2931514 1.3130104 1.3358997 1.4301690 1.5126117 1.5339524 1.5771926 1.6204165 1.6546878 1.6755594 1.7108003 1.7478800 1.8155038 1.8773834 1.8801817 1.9582493 1.9709408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.24000 322 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851731 -3.3848021 -3.3802873 -3.3799229 -3.3762138 -3.3761335 -2.0033680 -2.0033208 -2.0031712 -2.0031554 -2.0029534 -2.0029324 -2.0023403 -2.0023078 -2.0021635 -2.0020651 -1.4529904 -0.4171963 -0.3891345 -0.3678001 -0.2139664 -0.2060062 0.2093208 0.2135832 0.3236749 0.3293998 0.3475537 0.3698805 0.3959938 0.4060786 0.4205687 0.4482790 0.4669803 0.4723247 0.5172153 0.5333471 0.5863428 0.5926568 0.8141451 0.8663882 0.8816055 0.9438602 0.9623074 1.0251974 1.0881259 1.1135283 1.1313002 1.1457813 1.1690781 1.2016023 1.2060248 1.2133362 1.2199509 1.2773742 1.2933406 1.3236062 1.3481583 1.4386547 1.5100994 1.5335573 1.5719052 1.6342305 1.6557246 1.6839953 1.7239760 1.7536576 1.8148548 1.8649440 1.8827393 1.9420433 1.9557624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.32000 0.24000 323 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853242 -3.3848185 -3.3802746 -3.3797785 -3.3762281 -3.3761192 -2.0033954 -2.0033351 -2.0031787 -2.0031629 -2.0029614 -2.0029320 -2.0023725 -2.0023183 -2.0021707 -2.0020676 -1.4528149 -0.4144521 -0.3926969 -0.3675938 -0.2138396 -0.2050142 0.2067247 0.2156525 0.3221130 0.3289425 0.3478154 0.3712566 0.3953430 0.4066516 0.4184914 0.4495168 0.4662678 0.4743423 0.5127382 0.5265145 0.5802288 0.5898825 0.8199439 0.8748553 0.8875747 0.9492480 0.9678511 1.0131264 1.0790539 1.1180472 1.1367744 1.1548609 1.1718452 1.2002403 1.2031402 1.2125192 1.2179375 1.2664805 1.2958240 1.3356965 1.3639077 1.4400193 1.5020096 1.5304840 1.5672126 1.6392857 1.6640917 1.6992238 1.7394947 1.7628256 1.8149096 1.8537390 1.8791417 1.9315954 1.9396957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.34000 0.24000 324 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854339 -3.3848298 -3.3802651 -3.3796721 -3.3762378 -3.3761088 -2.0034059 -2.0033357 -2.0031795 -2.0031625 -2.0029625 -2.0029290 -2.0023895 -2.0023020 -2.0021743 -2.0020690 -1.4526878 -0.4115372 -0.3961739 -0.3674714 -0.2138171 -0.2042445 0.2048418 0.2175270 0.3209806 0.3281968 0.3480153 0.3720985 0.3948757 0.4075764 0.4167396 0.4516615 0.4644641 0.4760000 0.5094072 0.5215857 0.5751632 0.5881150 0.8233294 0.8858827 0.8930323 0.9489692 0.9746936 1.0015615 1.0731398 1.1211888 1.1368982 1.1606856 1.1782584 1.1996375 1.2014033 1.2096496 1.2185028 1.2573741 1.2979603 1.3479093 1.3815694 1.4351291 1.4894904 1.5274175 1.5653150 1.6400459 1.6779145 1.7088104 1.7601580 1.7725729 1.8139767 1.8462803 1.8699408 1.9238158 1.9281578 1.9976307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.24000 325 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848369 -3.3802597 -3.3796083 -3.3762440 -3.3761020 -2.0033988 -2.0033335 -2.0031717 -2.0031603 -2.0029709 -2.0029371 -2.0023924 -2.0023061 -2.0021770 -2.0020752 -1.4526109 -0.4087201 -0.3993191 -0.3674082 -0.2138308 -0.2037591 0.2037140 0.2188184 0.3203181 0.3275279 0.3481494 0.3725311 0.3945950 0.4084775 0.4154404 0.4544875 0.4618318 0.4769882 0.5074455 0.5186241 0.5718510 0.5871056 0.8249335 0.8959293 0.8977715 0.9455482 0.9775599 0.9950704 1.0710989 1.1220079 1.1331475 1.1662863 1.1840175 1.1969606 1.2031143 1.2075509 1.2182833 1.2510241 1.2991707 1.3582471 1.3977273 1.4279958 1.4759350 1.5254231 1.5652406 1.6406349 1.6894921 1.7126968 1.7801722 1.7808906 1.8097784 1.8419808 1.8626387 1.9106846 1.9268384 1.9855925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.24000 326 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855221 -3.3848388 -3.3802574 -3.3795857 -3.3762458 -3.3760996 -2.0033777 -2.0033322 -2.0031655 -2.0031537 -2.0029616 -2.0029367 -2.0023934 -2.0022780 -2.0021751 -2.0020709 -1.4525852 -0.4071659 -0.4009806 -0.3673889 -0.2138397 -0.2035933 0.2033395 0.2192797 0.3201042 0.3272625 0.3481971 0.3726645 0.3945037 0.4088838 0.4149253 0.4567345 0.4596521 0.4773170 0.5068257 0.5176308 0.5707007 0.5867796 0.8253937 0.8977866 0.9025702 0.9428787 0.9776405 0.9936772 1.0710461 1.1214197 1.1316655 1.1694760 1.1853822 1.1964388 1.2044730 1.2071650 1.2178717 1.2487176 1.2997039 1.3628205 1.4051062 1.4246585 1.4691537 1.5247534 1.5654856 1.6409585 1.6941245 1.7136264 1.7831756 1.7932613 1.8037396 1.8404891 1.8609504 1.9048755 1.9264185 1.9815828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.24000 327 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845525 -3.3843046 -3.3807027 -3.3804581 -3.3766045 -3.3757749 -2.0032979 -2.0032316 -2.0031912 -2.0031701 -2.0031651 -2.0030877 -2.0023340 -2.0022943 -2.0021922 -2.0021374 -1.4587965 -0.3991625 -0.3919044 -0.3551880 -0.2719756 -0.1918641 0.2323001 0.2781716 0.3107856 0.3121137 0.3341603 0.3670478 0.3698250 0.4507931 0.4643373 0.4802358 0.4828854 0.4856643 0.5817734 0.5833520 0.6808822 0.6860831 0.7392963 0.8304110 0.8723100 0.9122804 0.9509664 0.9707461 1.0120175 1.0256451 1.0580793 1.0839907 1.1071166 1.1324490 1.1586034 1.1806433 1.2241370 1.2535615 1.2756100 1.2816158 1.2976730 1.3393529 1.3667295 1.5175527 1.5989091 1.6192955 1.6641321 1.6797662 1.7036611 1.7524115 1.7907018 1.8761306 1.8951916 1.9197576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.80000 0.24000 328 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847363 -3.3842849 -3.3807183 -3.3802716 -3.3766235 -3.3757571 -2.0032801 -2.0032252 -2.0031856 -2.0031721 -2.0031603 -2.0030754 -2.0023235 -2.0022873 -2.0021878 -2.0021321 -1.4590388 -0.3968742 -0.3908646 -0.3566253 -0.2758484 -0.1900296 0.2286011 0.2810208 0.3096099 0.3126755 0.3374296 0.3667641 0.3705675 0.4520206 0.4635191 0.4827663 0.4851684 0.4898344 0.5753360 0.5902217 0.6794776 0.6881563 0.7370539 0.8332591 0.8668050 0.9112548 0.9535761 0.9716337 0.9959197 1.0239563 1.0601979 1.0875301 1.1147516 1.1333985 1.1686334 1.1764806 1.2131232 1.2472970 1.2740207 1.2825264 1.2993187 1.3426370 1.3688270 1.5079311 1.5911760 1.6132753 1.6594325 1.6887037 1.7010813 1.7384532 1.7823141 1.8710684 1.9024420 1.9310113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 0.24000 329 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848838 -3.3842691 -3.3807314 -3.3801228 -3.3766379 -3.3757431 -2.0032698 -2.0032204 -2.0031760 -2.0031701 -2.0031605 -2.0030690 -2.0023068 -2.0022847 -2.0021857 -2.0021237 -1.4592320 -0.3969666 -0.3871552 -0.3586890 -0.2789832 -0.1885183 0.2253861 0.2831853 0.3086495 0.3135644 0.3395694 0.3645187 0.3738471 0.4533232 0.4625387 0.4848336 0.4872556 0.4934895 0.5688435 0.5979578 0.6730055 0.6906552 0.7384115 0.8361075 0.8614219 0.9137810 0.9539263 0.9693610 0.9801378 1.0247429 1.0609577 1.0949575 1.1239377 1.1365092 1.1627378 1.1825109 1.2052738 1.2405096 1.2733131 1.2821187 1.3006239 1.3396456 1.3838931 1.4956061 1.5790255 1.6075577 1.6530405 1.6942080 1.7020016 1.7279223 1.7792060 1.8629598 1.9177550 1.9394492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.24000 330 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849905 -3.3842575 -3.3807401 -3.3800147 -3.3766486 -3.3757330 -2.0032346 -2.0032097 -2.0031704 -2.0031651 -2.0031387 -2.0030709 -2.0023099 -2.0022708 -2.0021859 -2.0021247 -1.4593724 -0.3975409 -0.3829058 -0.3612154 -0.2812825 -0.1873919 0.2229377 0.2846150 0.3079559 0.3145026 0.3408842 0.3627056 0.3767580 0.4546340 0.4615266 0.4863702 0.4889932 0.4964126 0.5631817 0.6059738 0.6641840 0.6930319 0.7414060 0.8351317 0.8614104 0.9184379 0.9491416 0.9659032 0.9686816 1.0257445 1.0665188 1.0983432 1.1275898 1.1446214 1.1579410 1.1852654 1.2002447 1.2343374 1.2733263 1.2814928 1.3011397 1.3358825 1.4041916 1.4832396 1.5629809 1.6063128 1.6447468 1.6925347 1.7055979 1.7222954 1.7815343 1.8587609 1.9276673 1.9476011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.24000 331 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850555 -3.3842510 -3.3807462 -3.3799499 -3.3766553 -3.3757269 -2.0032444 -2.0032228 -2.0031805 -2.0031709 -2.0031393 -2.0030721 -2.0023087 -2.0022868 -2.0021727 -2.0021324 -1.4594578 -0.3979694 -0.3792694 -0.3637213 -0.2826835 -0.1866976 0.2214133 0.2854047 0.3075346 0.3151980 0.3416143 0.3615194 0.3787154 0.4557481 0.4606443 0.4873022 0.4901748 0.4983482 0.5592354 0.6130328 0.6560812 0.6946865 0.7440944 0.8317758 0.8652261 0.9238944 0.9426315 0.9546889 0.9692456 1.0261013 1.0759661 1.0958414 1.1274543 1.1443527 1.1678599 1.1844968 1.1938458 1.2302663 1.2736448 1.2801968 1.3012297 1.3333808 1.4239479 1.4721655 1.5487972 1.6066343 1.6371652 1.6902979 1.7086646 1.7177810 1.7854505 1.8580719 1.9270375 1.9593974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.24000 332 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850766 -3.3842482 -3.3807478 -3.3799282 -3.3766573 -3.3757247 -2.0032404 -2.0032193 -2.0031721 -2.0031707 -2.0031325 -2.0030682 -2.0023037 -2.0022854 -2.0021763 -2.0021320 -1.4594864 -0.3981212 -0.3776562 -0.3649468 -0.2831536 -0.1864628 0.2208971 0.2856558 0.3073986 0.3154546 0.3418544 0.3611052 0.3794035 0.4562439 0.4602421 0.4876170 0.4906052 0.4990382 0.5578154 0.6162160 0.6524735 0.6952802 0.7451643 0.8301979 0.8673054 0.9270179 0.9397058 0.9496310 0.9696041 1.0261778 1.0841498 1.0901215 1.1270501 1.1433363 1.1785799 1.1849145 1.1856760 1.2291307 1.2740393 1.2797239 1.3011234 1.3325940 1.4342033 1.4661952 1.5428843 1.6071491 1.6341127 1.6895707 1.7113924 1.7147462 1.7872529 1.8584170 1.9252924 1.9655454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.00000 0.26000 333 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842458 -3.3841946 -3.3808197 -3.3807688 -3.3765571 -3.3758188 -2.0033034 -2.0032454 -2.0031918 -2.0031604 -2.0031571 -2.0030818 -2.0023439 -2.0023049 -2.0021983 -2.0021350 -1.4581999 -0.4074094 -0.3893354 -0.3539617 -0.2623646 -0.1963113 0.2390811 0.2714806 0.3125047 0.3129920 0.3256606 0.3624661 0.3759078 0.4481457 0.4651231 0.4742156 0.4773493 0.4779326 0.5730178 0.5933374 0.6742446 0.6780991 0.7516651 0.8299738 0.8741905 0.9191059 0.9485640 0.9563772 1.0241458 1.0454650 1.0518635 1.1018636 1.1064156 1.1211373 1.1425122 1.1916666 1.2475998 1.2625102 1.2763948 1.2805418 1.2971688 1.3294437 1.3871663 1.5165731 1.5914043 1.6102182 1.6768553 1.6825410 1.7192311 1.7763916 1.8195925 1.8562902 1.9095088 1.9179919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 952.347 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.02000 0.26000 334 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842507 -3.3839497 -3.3810662 -3.3807681 -3.3765302 -3.3758443 -2.0033173 -2.0032580 -2.0031908 -2.0031708 -2.0031525 -2.0030711 -2.0023404 -2.0022967 -2.0021941 -2.0021307 -1.4578747 -0.4115176 -0.3874209 -0.3538165 -0.2575169 -0.1985900 0.2402370 0.2698187 0.3118844 0.3134944 0.3232355 0.3605571 0.3793297 0.4467724 0.4644422 0.4709126 0.4731585 0.4757361 0.5691223 0.5981102 0.6702816 0.6730977 0.7576572 0.8340812 0.8731507 0.9212029 0.9474065 0.9541684 1.0183680 1.0487773 1.0637553 1.0990366 1.1061964 1.1235080 1.1422913 1.1965500 1.2557039 1.2640512 1.2765927 1.2833369 1.2997461 1.3264602 1.4009620 1.5135206 1.5690184 1.6173888 1.6823224 1.6866332 1.7293338 1.7859366 1.8297433 1.8524259 1.9072420 1.9341489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.04000 0.26000 335 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842805 -3.3836580 -3.3813595 -3.3807436 -3.3765002 -3.3758719 -2.0033207 -2.0032621 -2.0031912 -2.0031728 -2.0031454 -2.0030600 -2.0023373 -2.0022856 -2.0021679 -2.0021193 -1.4575202 -0.4152749 -0.3853269 -0.3542448 -0.2524491 -0.2008805 0.2388857 0.2697484 0.3088809 0.3147537 0.3231430 0.3591640 0.3828849 0.4448973 0.4627751 0.4675085 0.4696862 0.4735413 0.5664815 0.6013271 0.6629675 0.6699028 0.7623445 0.8401233 0.8743530 0.9175244 0.9382285 0.9652132 1.0128358 1.0550756 1.0668963 1.0833402 1.1142015 1.1361717 1.1503487 1.2005865 1.2534735 1.2679304 1.2807493 1.2859633 1.3062933 1.3265770 1.4163429 1.5062792 1.5421414 1.6219548 1.6858843 1.6966012 1.7392367 1.7944816 1.8358372 1.8534659 1.9095840 1.9446410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.06000 0.26000 336 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843133 -3.3833451 -3.3816754 -3.3807159 -3.3764687 -3.3759016 -2.0033236 -2.0032677 -2.0031973 -2.0031801 -2.0031344 -2.0030461 -2.0023233 -2.0022900 -2.0021621 -2.0021184 -1.4571427 -0.4185905 -0.3831446 -0.3551866 -0.2473137 -0.2030847 0.2353607 0.2701567 0.3056422 0.3164333 0.3247191 0.3580481 0.3864839 0.4421730 0.4602946 0.4641526 0.4672444 0.4712046 0.5649433 0.6029114 0.6544530 0.6670678 0.7650221 0.8453598 0.8804365 0.9116309 0.9305815 0.9749807 1.0102385 1.0524757 1.0680982 1.0770335 1.1272701 1.1450083 1.1655690 1.2041883 1.2465588 1.2708248 1.2859294 1.2877709 1.3158221 1.3309241 1.4321839 1.4965385 1.5145109 1.6230269 1.6857432 1.7125959 1.7442813 1.8014470 1.8429967 1.8546266 1.9184824 1.9400827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.08000 0.26000 337 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843484 -3.3830161 -3.3820083 -3.3806865 -3.3764354 -3.3759331 -2.0033275 -2.0032819 -2.0031971 -2.0031680 -2.0031189 -2.0030416 -2.0023249 -2.0022966 -2.0021703 -2.0021203 -1.4567485 -0.4214049 -0.3809507 -0.3565813 -0.2422564 -0.2051080 0.2306934 0.2689316 0.3044716 0.3184944 0.3270536 0.3570364 0.3900170 0.4384776 0.4574715 0.4610211 0.4656334 0.4686675 0.5641655 0.6029510 0.6459301 0.6636789 0.7657295 0.8486571 0.8896625 0.9069537 0.9259994 0.9777960 1.0104420 1.0444448 1.0702925 1.0840302 1.1401280 1.1533377 1.1822357 1.2073682 1.2380704 1.2725549 1.2885701 1.2918234 1.3233713 1.3427634 1.4464865 1.4868081 1.4883136 1.6222767 1.6831965 1.7306929 1.7433400 1.8052171 1.8451583 1.8639839 1.9173286 1.9320445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.10000 0.26000 338 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843839 -3.3826766 -3.3823520 -3.3806562 -3.3764013 -3.3759650 -2.0033263 -2.0032966 -2.0031935 -2.0031549 -2.0030845 -2.0030232 -2.0023232 -2.0022950 -2.0021749 -2.0021102 -1.4563441 -0.4236764 -0.3788154 -0.3583733 -0.2374115 -0.2068637 0.2257429 0.2650427 0.3061099 0.3208901 0.3297489 0.3560467 0.3933467 0.4340409 0.4543959 0.4583152 0.4647302 0.4659580 0.5635818 0.6016495 0.6380802 0.6591074 0.7651881 0.8509198 0.8907615 0.9129879 0.9240060 0.9744520 1.0107675 1.0447794 1.0707160 1.0986018 1.1500044 1.1631185 1.1966655 1.2105455 1.2291964 1.2732603 1.2895433 1.2975666 1.3292070 1.3597606 1.4529801 1.4659059 1.4838290 1.6215192 1.6782275 1.7374465 1.7493002 1.8051349 1.8401430 1.8761417 1.8958009 1.9428493 1.9985904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.12000 0.26000 339 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844209 -3.3827025 -3.3823320 -3.3806250 -3.3763668 -3.3759982 -2.0033296 -2.0033107 -2.0031975 -2.0031696 -2.0030747 -2.0030197 -2.0023103 -2.0022939 -2.0021850 -2.0021140 -1.4559362 -0.4253791 -0.3768025 -0.3605126 -0.2329011 -0.2082774 0.2210581 0.2591895 0.3095696 0.3235466 0.3325801 0.3551269 0.3962939 0.4292317 0.4509346 0.4562371 0.4631669 0.4644676 0.5624829 0.5992105 0.6314280 0.6528772 0.7645350 0.8528793 0.8851860 0.9205742 0.9264433 0.9741862 1.0106107 1.0496226 1.0746137 1.1153723 1.1567559 1.1727499 1.2065942 1.2141703 1.2197957 1.2732539 1.2901942 1.3027951 1.3351386 1.3776365 1.4431095 1.4546347 1.4926902 1.6220915 1.6705648 1.7300648 1.7651456 1.7987891 1.8360496 1.8548885 1.9047063 1.9544757 1.9948977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.14000 0.26000 340 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844577 -3.3830530 -3.3819880 -3.3805941 -3.3763320 -3.3760309 -2.0033304 -2.0033204 -2.0031989 -2.0031764 -2.0030550 -2.0030126 -2.0023083 -2.0022968 -2.0021854 -2.0021060 -1.4555313 -0.4264980 -0.3749656 -0.3629550 -0.2288331 -0.2092886 0.2169936 0.2524280 0.3135935 0.3262892 0.3353622 0.3544743 0.3986584 0.4244098 0.4471243 0.4549902 0.4604361 0.4646808 0.5602088 0.5957262 0.6262796 0.6449362 0.7647868 0.8545173 0.8800089 0.9128503 0.9396188 0.9837647 1.0107167 1.0547674 1.0827838 1.1326794 1.1609371 1.1804922 1.2108302 1.2116534 1.2188314 1.2728881 1.2902160 1.3068319 1.3416321 1.3925424 1.4292487 1.4570704 1.5049998 1.6248653 1.6607252 1.7220019 1.7713662 1.7908727 1.8279681 1.8366000 1.9130863 1.9706413 1.9927159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 965.491 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.42000 0.16000 0.26000 341 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844936 -3.3833976 -3.3816494 -3.3805631 -3.3762975 -3.3760631 -2.0033332 -2.0033300 -2.0031961 -2.0031730 -2.0030256 -2.0030006 -2.0023069 -2.0022779 -2.0021764 -2.0021008 -1.4551357 -0.4270299 -0.3733464 -0.3656619 -0.2253000 -0.2098543 0.2137800 0.2454527 0.3174250 0.3287296 0.3379332 0.3544233 0.4002728 0.4198389 0.4431176 0.4547347 0.4578720 0.4652114 0.5564467 0.5910733 0.6225174 0.6358033 0.7664759 0.8547975 0.8782116 0.9029291 0.9516910 1.0005736 1.0117178 1.0600821 1.0938653 1.1489314 1.1612343 1.1849482 1.2060295 1.2145087 1.2205072 1.2728412 1.2894503 1.3089198 1.3493366 1.3934764 1.4288794 1.4715520 1.5163171 1.6292084 1.6509520 1.7132054 1.7544651 1.7924019 1.8119601 1.8368153 1.9165982 1.9854666 1.9955072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.18000 0.26000 342 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845283 -3.3837331 -3.3813213 -3.3805338 -3.3762642 -3.3760942 -2.0033461 -2.0033300 -2.0031962 -2.0031652 -2.0030096 -2.0029907 -2.0023039 -2.0022747 -2.0021598 -2.0020967 -1.4547555 -0.4269825 -0.3719727 -0.3685990 -0.2223757 -0.2099515 0.2115549 0.2386640 0.3207639 0.3302656 0.3402452 0.3552864 0.4010329 0.4157193 0.4390980 0.4552505 0.4558321 0.4659207 0.5513620 0.5850035 0.6194403 0.6264640 0.7697134 0.8531700 0.8816055 0.8936868 0.9615358 1.0137672 1.0213924 1.0661481 1.1062054 1.1551130 1.1633431 1.1849636 1.2049313 1.2166975 1.2201891 1.2733978 1.2876034 1.3102599 1.3595709 1.3790256 1.4451147 1.4941047 1.5255709 1.6280129 1.6492786 1.7020781 1.7316396 1.7796076 1.8139129 1.8393012 1.9182947 1.9872272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.20000 0.26000 343 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845616 -3.3840516 -3.3810102 -3.3805057 -3.3762327 -3.3761238 -2.0033495 -2.0033272 -2.0031938 -2.0031631 -2.0029884 -2.0029787 -2.0022954 -2.0022728 -2.0021564 -2.0020850 -1.4543964 -0.4263732 -0.3717646 -0.3708255 -0.2200992 -0.2095885 0.2103776 0.2323021 0.3235474 0.3304940 0.3423265 0.3570753 0.4009975 0.4122235 0.4352315 0.4534549 0.4573848 0.4667030 0.5454017 0.5773724 0.6156984 0.6183161 0.7744670 0.8514991 0.8861560 0.8893135 0.9677812 1.0193182 1.0423228 1.0730644 1.1187539 1.1456246 1.1711115 1.1819978 1.2059536 1.2156707 1.2234085 1.2757605 1.2854186 1.3118825 1.3608742 1.3727741 1.4661162 1.5190921 1.5337609 1.6193007 1.6580931 1.6875442 1.7113046 1.7647240 1.8163727 1.8457080 1.9175964 1.9869818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.22000 0.26000 344 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845926 -3.3843490 -3.3807210 -3.3804796 -3.3762033 -3.3761514 -2.0033726 -2.0033223 -2.0031893 -2.0031642 -2.0029832 -2.0029627 -2.0022957 -2.0022915 -2.0021585 -2.0020740 -1.4540637 -0.4252294 -0.3750670 -0.3699624 -0.2184493 -0.2088300 0.2102278 0.2265185 0.3257801 0.3295723 0.3440756 0.3594601 0.4003455 0.4094695 0.4316419 0.4518214 0.4598551 0.4674975 0.5390643 0.5683988 0.6095532 0.6129255 0.7807337 0.8515057 0.8806418 0.8998804 0.9703545 1.0262352 1.0627456 1.0807278 1.1303007 1.1344157 1.1650411 1.1864607 1.2071638 1.2138596 1.2274138 1.2799109 1.2841713 1.3144696 1.3424116 1.3881135 1.4872748 1.5333811 1.5503535 1.6114044 1.6602434 1.6815265 1.6944722 1.7533158 1.8154147 1.8552775 1.9123948 1.9847717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 732.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.734 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.24000 0.26000 345 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846214 -3.3846200 -3.3804562 -3.3804556 -3.3761763 -3.3761760 -2.0033649 -2.0033152 -2.0031834 -2.0031631 -2.0029472 -2.0029299 -2.0022970 -2.0022796 -2.0021437 -2.0020616 -1.4537619 -0.4235876 -0.3785315 -0.3693102 -0.2173334 -0.2078030 0.2110041 0.2214143 0.3274155 0.3279938 0.3453310 0.3620244 0.3993321 0.4075218 0.4284036 0.4506417 0.4626173 0.4683304 0.5327950 0.5587214 0.6034306 0.6076389 0.7884794 0.8535659 0.8772750 0.9124116 0.9705439 1.0317851 1.0798189 1.0894392 1.1239707 1.1386786 1.1575731 1.1931981 1.2083492 1.2121794 1.2293391 1.2837830 1.2873363 1.3169531 1.3266077 1.4044095 1.5046784 1.5372831 1.5688753 1.6095835 1.6510618 1.6784586 1.6953487 1.7462159 1.8137306 1.8655095 1.9025845 1.9751199 1.9887244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2562.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.26000 0.26000 346 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846455 -3.3804346 -3.3802217 -3.3761985 -3.3761519 -2.0033618 -2.0033152 -2.0031754 -2.0031578 -2.0029568 -2.0029259 -2.0023087 -2.0022866 -2.0021527 -2.0020615 -1.4534954 -0.4214949 -0.3821186 -0.3688505 -0.2166260 -0.2066591 0.2125000 0.2170803 0.3260058 0.3285804 0.3460622 0.3644132 0.3982245 0.4063738 0.4255245 0.4500164 0.4649491 0.4694679 0.5269270 0.5491587 0.5975565 0.6022193 0.7973640 0.8572243 0.8764138 0.9259749 0.9696556 1.0325061 1.0874926 1.0981416 1.1197565 1.1410587 1.1588687 1.1986056 1.2088463 1.2102036 1.2275260 1.2855195 1.2939234 1.3084876 1.3271209 1.4195086 1.5135957 1.5388926 1.5727884 1.6163122 1.6533073 1.6680705 1.7102763 1.7438564 1.8125830 1.8743637 1.8898640 1.9585065 1.9748924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.26000 347 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850697 -3.3846676 -3.3804167 -3.3800208 -3.3762179 -3.3761315 -2.0033648 -2.0033240 -2.0031749 -2.0031640 -2.0029551 -2.0029360 -2.0023253 -2.0023063 -2.0021550 -2.0020697 -1.4532678 -0.4190071 -0.3857948 -0.3685467 -0.2162142 -0.2055266 0.2130566 0.2149527 0.3240877 0.3290824 0.3463774 0.3664115 0.3971940 0.4059697 0.4229786 0.4500338 0.4659741 0.4713512 0.5217349 0.5404675 0.5910261 0.5978913 0.8065742 0.8619319 0.8784143 0.9392095 0.9687052 1.0267195 1.0846968 1.1027198 1.1253852 1.1466572 1.1632222 1.2012020 1.2075008 1.2102243 1.2224150 1.2840176 1.2923872 1.3108952 1.3357079 1.4306242 1.5122613 1.5389968 1.5672210 1.6268221 1.6530528 1.6796421 1.7235738 1.7473084 1.8128151 1.8755576 1.8806547 1.9405979 1.9589918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.30000 0.26000 348 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852402 -3.3846854 -3.3804016 -3.3798562 -3.3762338 -3.3761147 -2.0033708 -2.0033255 -2.0031760 -2.0031643 -2.0029603 -2.0029318 -2.0023329 -2.0023000 -2.0021577 -2.0020620 -1.4530820 -0.4161942 -0.3895160 -0.3683605 -0.2160063 -0.2045031 0.2103869 0.2170184 0.3223720 0.3290572 0.3464481 0.3679149 0.3963348 0.4062067 0.4207369 0.4507718 0.4657333 0.4735276 0.5174199 0.5332550 0.5842079 0.5948339 0.8148122 0.8680302 0.8828385 0.9495011 0.9690201 1.0160269 1.0776834 1.1071038 1.1332163 1.1554261 1.1665155 1.2004210 1.2052916 1.2126099 1.2166267 1.2741151 1.2939124 1.3221276 1.3482074 1.4349263 1.5035550 1.5376410 1.5611849 1.6354234 1.6556085 1.7000842 1.7367463 1.7560700 1.8143428 1.8636749 1.8786921 1.9282861 1.9426242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1084.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.32000 0.26000 349 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853709 -3.3846991 -3.3803906 -3.3797298 -3.3762457 -3.3761025 -2.0033836 -2.0033332 -2.0031824 -2.0031678 -2.0029625 -2.0029300 -2.0023735 -2.0022865 -2.0021714 -2.0020629 -1.4529405 -0.4131529 -0.3932113 -0.3682563 -0.2159273 -0.2036645 0.2082776 0.2191340 0.3210068 0.3286651 0.3464172 0.3689260 0.3956787 0.4068968 0.4187892 0.4522513 0.4645678 0.4753192 0.5141365 0.5278970 0.5780863 0.5927105 0.8208613 0.8762945 0.8882676 0.9530135 0.9721451 1.0041594 1.0729199 1.1112703 1.1377887 1.1584572 1.1732021 1.2005335 1.2025113 1.2100669 1.2161496 1.2642591 1.2961821 1.3340904 1.3637576 1.4316114 1.4904124 1.5361286 1.5578402 1.6374609 1.6692846 1.7127568 1.7550867 1.7662250 1.8155253 1.8543588 1.8688895 1.9251619 1.9274300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.26000 350 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854589 -3.3847090 -3.3803830 -3.3796452 -3.3762536 -3.3760939 -2.0033967 -2.0033400 -2.0031780 -2.0031650 -2.0029779 -2.0029381 -2.0023898 -2.0022929 -2.0021786 -2.0020726 -1.4528452 -0.4100663 -0.3967204 -0.3682044 -0.2159138 -0.2030697 0.2068783 0.2207940 0.3200760 0.3281632 0.3463709 0.3695232 0.3952313 0.4077587 0.4172201 0.4543868 0.4626419 0.4764564 0.5119763 0.5244961 0.5734646 0.5913500 0.8244146 0.8859802 0.8930671 0.9503045 0.9753931 0.9951401 1.0724492 1.1150113 1.1338753 1.1617890 1.1804460 1.1978124 1.2035794 1.2069592 1.2172136 1.2563442 1.2978072 1.3456522 1.3800414 1.4235779 1.4756174 1.5351636 1.5569553 1.6386535 1.6845241 1.7175792 1.7742038 1.7763064 1.8132000 1.8475681 1.8603966 1.9132118 1.9287381 1.9948246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.36000 0.26000 351 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855030 -3.3847131 -3.3803788 -3.3796017 -3.3762577 -3.3760886 -2.0033759 -2.0033280 -2.0031656 -2.0031532 -2.0029751 -2.0029396 -2.0023910 -2.0022791 -2.0021791 -2.0020716 -1.4527973 -0.4075338 -0.3994595 -0.3681838 -0.2159193 -0.2027609 0.2061838 0.2217063 0.3196108 0.3278260 0.3463421 0.3697971 0.3950114 0.4083991 0.4162727 0.4568628 0.4602782 0.4769746 0.5109359 0.5228917 0.5709747 0.5906821 0.8259637 0.8936626 0.8957431 0.9459385 0.9764774 0.9910029 1.0744470 1.1187151 1.1262309 1.1663383 1.1846283 1.1937356 1.2049641 1.2086367 1.2169314 1.2518782 1.2988581 1.3538299 1.3920685 1.4166830 1.4642320 1.5346963 1.5571343 1.6396594 1.6950856 1.7182558 1.7805842 1.7919420 1.8055000 1.8429089 1.8598460 1.9039539 1.9324853 1.9832466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.26000 352 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844595 -3.3841924 -3.3808172 -3.3805537 -3.3765812 -3.3757964 -2.0032971 -2.0032378 -2.0031895 -2.0031665 -2.0031592 -2.0030843 -2.0023325 -2.0022960 -2.0021913 -2.0021328 -1.4584903 -0.4031153 -0.3909272 -0.3547323 -0.2668383 -0.1941413 0.2362699 0.2742256 0.3117507 0.3129765 0.3289848 0.3650588 0.3727042 0.4493387 0.4650382 0.4772956 0.4799116 0.4819538 0.5781556 0.5873225 0.6769043 0.6816425 0.7459334 0.8293008 0.8740096 0.9128491 0.9501288 0.9633554 1.0240003 1.0343547 1.0524146 1.0919682 1.1087336 1.1271142 1.1533486 1.1861747 1.2353102 1.2586752 1.2775271 1.2798297 1.2969804 1.3353825 1.3761128 1.5140826 1.5969198 1.6107021 1.6715978 1.6840892 1.7121726 1.7650150 1.8074110 1.8642841 1.8951853 1.9213997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1525.920 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.26000 353 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846614 -3.3841718 -3.3808347 -3.3803501 -3.3766019 -3.3757769 -2.0032892 -2.0032313 -2.0031873 -2.0031697 -2.0031616 -2.0030750 -2.0023314 -2.0022959 -2.0021918 -2.0021340 -1.4587407 -0.3990939 -0.3917883 -0.3561570 -0.2707906 -0.1921722 0.2328957 0.2771079 0.3108593 0.3132491 0.3318434 0.3681472 0.3699049 0.4505642 0.4644461 0.4800510 0.4819742 0.4862191 0.5802730 0.5847199 0.6776398 0.6829466 0.7424456 0.8317851 0.8698054 0.9098332 0.9539520 0.9671845 1.0134486 1.0247619 1.0591762 1.0893788 1.1121458 1.1302155 1.1667245 1.1801492 1.2230874 1.2532637 1.2759283 1.2819800 1.2975375 1.3418588 1.3713155 1.5060718 1.5896187 1.6127003 1.6670238 1.6912552 1.7103012 1.7521233 1.7964835 1.8649714 1.8894257 1.9302485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.26000 354 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848284 -3.3841544 -3.3808494 -3.3801818 -3.3766184 -3.3757611 -2.0032775 -2.0032268 -2.0031802 -2.0031724 -2.0031612 -2.0030743 -2.0023160 -2.0022945 -2.0021888 -2.0021256 -1.4589467 -0.3968556 -0.3905013 -0.3582165 -0.2740929 -0.1904874 0.2296801 0.2795330 0.3100020 0.3139026 0.3339253 0.3670575 0.3718994 0.4519169 0.4635635 0.4823876 0.4839526 0.4899678 0.5733783 0.5919816 0.6730363 0.6850879 0.7420911 0.8355074 0.8634695 0.9117606 0.9566251 0.9671941 0.9971318 1.0225771 1.0614878 1.0968740 1.1154923 1.1349549 1.1675014 1.1820602 1.2128360 1.2469228 1.2750474 1.2834396 1.2981619 1.3423954 1.3795526 1.4946599 1.5790202 1.6102117 1.6629797 1.6944156 1.7156707 1.7408275 1.7885746 1.8553074 1.9010661 1.9375041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.100 83.559 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.26000 355 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849558 -3.3841406 -3.3808601 -3.3800530 -3.3766312 -3.3757491 -2.0032575 -2.0032237 -2.0031808 -2.0031606 -2.0031541 -2.0030709 -2.0023143 -2.0022708 -2.0021933 -2.0021228 -1.4591045 -0.3967954 -0.3868397 -0.3608000 -0.2766443 -0.1891573 0.2270275 0.2812898 0.3093129 0.3147074 0.3353565 0.3649511 0.3750863 0.4533697 0.4625457 0.4842219 0.4857409 0.4929819 0.5669934 0.6000273 0.6647793 0.6876589 0.7439333 0.8363518 0.8611979 0.9165426 0.9540023 0.9666767 0.9819963 1.0228343 1.0651135 1.1038779 1.1189301 1.1423415 1.1604613 1.1875789 1.2051400 1.2404489 1.2747226 1.2842794 1.2986436 1.3387142 1.3976264 1.4826237 1.5646660 1.6089084 1.6573782 1.6926351 1.7206601 1.7358270 1.7851851 1.8492445 1.9141363 1.9415950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.84000 0.26000 356 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850426 -3.3841316 -3.3808675 -3.3799665 -3.3766399 -3.3757412 -2.0032502 -2.0032241 -2.0031842 -2.0031751 -2.0031425 -2.0030798 -2.0023203 -2.0022879 -2.0021881 -2.0021346 -1.4592114 -0.3971829 -0.3828830 -0.3635966 -0.2783760 -0.1882388 0.2251600 0.2823836 0.3088420 0.3153987 0.3362894 0.3633996 0.3775136 0.4547576 0.4615419 0.4854795 0.4871632 0.4950942 0.5620207 0.6080377 0.6557129 0.6897548 0.7463474 0.8330302 0.8649054 0.9225791 0.9464718 0.9672703 0.9699610 1.0238160 1.0724625 1.1043793 1.1205746 1.1460416 1.1626855 1.1887968 1.1985975 1.2354049 1.2747447 1.2844211 1.2985684 1.3353604 1.4183585 1.4715562 1.5494490 1.6088224 1.6504396 1.6906046 1.7212195 1.7349986 1.7859358 1.8484585 1.9189512 1.9473752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.26000 357 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3841266 -3.3808723 -3.3799234 -3.3766443 -3.3757367 -2.0032486 -2.0032256 -2.0031737 -2.0031701 -2.0031333 -2.0030718 -2.0023143 -2.0022902 -2.0021768 -2.0021335 -1.4592653 -0.3974364 -0.3800713 -0.3657652 -0.2792499 -0.1877696 0.2241988 0.2829079 0.3086067 0.3157919 0.3367696 0.3625672 0.3788153 0.4557229 0.4608114 0.4861087 0.4879761 0.4961837 0.5592855 0.6139919 0.6490012 0.6909268 0.7479586 0.8300631 0.8689704 0.9282038 0.9397030 0.9612123 0.9688983 1.0244048 1.0813249 1.0994759 1.1204019 1.1451531 1.1747792 1.1879475 1.1904092 1.2330494 1.2747634 1.2844999 1.2985462 1.3334389 1.4352701 1.4625828 1.5387527 1.6091824 1.6455127 1.6895855 1.7216060 1.7337824 1.7875274 1.8503449 1.9164516 1.9550677 1.9987512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 870.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.00000 0.28000 358 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841316 -3.3840752 -3.3809418 -3.3808847 -3.3765310 -3.3758434 -2.0033196 -2.0032523 -2.0031913 -2.0031608 -2.0031491 -2.0030698 -2.0023393 -2.0022759 -2.0021861 -2.0021280 -1.4578926 -0.4115413 -0.3877177 -0.3535129 -0.2573870 -0.1986323 0.2406552 0.2686911 0.3127965 0.3132028 0.3237083 0.3601255 0.3792928 0.4467014 0.4648354 0.4709634 0.4732660 0.4759899 0.5697840 0.5987818 0.6695671 0.6742142 0.7564573 0.8307157 0.8732733 0.9228140 0.9463589 0.9475123 1.0187165 1.0503097 1.0695483 1.1082888 1.1092479 1.1189201 1.1401138 1.1969287 1.2551981 1.2634678 1.2769880 1.2830889 1.2993709 1.3262415 1.4014731 1.5102907 1.5693176 1.6113674 1.6809016 1.6816526 1.7295620 1.7876283 1.8324798 1.8516801 1.9153755 1.9324710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.02000 0.28000 359 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841360 -3.3838195 -3.3811988 -3.3808851 -3.3765027 -3.3758702 -2.0033213 -2.0032632 -2.0031907 -2.0031705 -2.0031473 -2.0030693 -2.0023362 -2.0022699 -2.0021894 -2.0021183 -1.4575742 -0.4154616 -0.3857394 -0.3533687 -0.2526970 -0.2008956 0.2398586 0.2680818 0.3107611 0.3142304 0.3236022 0.3580950 0.3828714 0.4452983 0.4635763 0.4675814 0.4692801 0.4739963 0.5668503 0.6033864 0.6653475 0.6698826 0.7603929 0.8346500 0.8738228 0.9246073 0.9373047 0.9542138 1.0112098 1.0563614 1.0788313 1.0947169 1.1121226 1.1293815 1.1432674 1.2013738 1.2533665 1.2663854 1.2817444 1.2855490 1.3055500 1.3239332 1.4168726 1.5067475 1.5470564 1.6157553 1.6812781 1.6863196 1.7387829 1.7974842 1.8359948 1.8545330 1.9189903 1.9478731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.04000 0.28000 360 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841664 -3.3835168 -3.3815032 -3.3808591 -3.3764713 -3.3758989 -2.0033224 -2.0032626 -2.0031922 -2.0031649 -2.0031349 -2.0030396 -2.0023154 -2.0022735 -2.0021529 -2.0021149 -1.4572315 -0.4189583 -0.3836491 -0.3537908 -0.2478798 -0.2031019 0.2368474 0.2683562 0.3083216 0.3156462 0.3247448 0.3565763 0.3865411 0.4432434 0.4613589 0.4641526 0.4662589 0.4719397 0.5651410 0.6062589 0.6583926 0.6669340 0.7627435 0.8390238 0.8786423 0.9202022 0.9284550 0.9661308 1.0066943 1.0625209 1.0713098 1.0869226 1.1215442 1.1394267 1.1564794 1.2052527 1.2469030 1.2688232 1.2865547 1.2876209 1.3155758 1.3262671 1.4329219 1.5001890 1.5213314 1.6174268 1.6795913 1.6979851 1.7456382 1.8057743 1.8389718 1.8584121 1.9261637 1.9503211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.06000 0.28000 361 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842003 -3.3831951 -3.3818282 -3.3808304 -3.3764395 -3.3759300 -2.0033331 -2.0032882 -2.0031968 -2.0031707 -2.0031192 -2.0030429 -2.0023218 -2.0022802 -2.0021819 -2.0021194 -1.4568705 -0.4219643 -0.3815250 -0.3547239 -0.2430891 -0.2051482 0.2325034 0.2678649 0.3070610 0.3174331 0.3266196 0.3553751 0.3901996 0.4401767 0.4586970 0.4608735 0.4641928 0.4696715 0.5644009 0.6073632 0.6503338 0.6641884 0.7632963 0.8426750 0.8874126 0.9149923 0.9215905 0.9748759 1.0062483 1.0525577 1.0766182 1.0835788 1.1317422 1.1499221 1.1732388 1.2083869 1.2383690 1.2698722 1.2887109 1.2909933 1.3212413 1.3390651 1.4473778 1.4922965 1.4965229 1.6165882 1.6760600 1.7139133 1.7480178 1.8089428 1.8426019 1.8646476 1.9278728 1.9379664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.08000 0.28000 362 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842355 -3.3828602 -3.3821670 -3.3808008 -3.3764060 -3.3759617 -2.0033304 -2.0032941 -2.0031987 -2.0031662 -2.0030944 -2.0030308 -2.0023249 -2.0022831 -2.0021779 -2.0021116 -1.4564972 -0.4244313 -0.3794386 -0.3561136 -0.2384718 -0.2069345 0.2277163 0.2653234 0.3079412 0.3195699 0.3288912 0.3543502 0.3937188 0.4361256 0.4560063 0.4579471 0.4628129 0.4672216 0.5641678 0.6068668 0.6423151 0.6606423 0.7624684 0.8460265 0.8934105 0.9140876 0.9189504 0.9760325 1.0084029 1.0467781 1.0781965 1.0907494 1.1402247 1.1613971 1.1889441 1.2112036 1.2294266 1.2702693 1.2896644 1.2956375 1.3252969 1.3570338 1.4549979 1.4717468 1.4924498 1.6152040 1.6709190 1.7309574 1.7464291 1.8058596 1.8403198 1.8774709 1.9005207 1.9475077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.10000 0.28000 363 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842717 -3.3825174 -3.3825146 -3.3807702 -3.3763716 -3.3759942 -2.0033290 -2.0033068 -2.0031970 -2.0031627 -2.0030784 -2.0030252 -2.0023236 -2.0022849 -2.0021756 -2.0021122 -1.4561179 -0.4263270 -0.3774565 -0.3579088 -0.2341663 -0.2083692 0.2230838 0.2607564 0.3106347 0.3220221 0.3313469 0.3534671 0.3969233 0.4314474 0.4530344 0.4556075 0.4620349 0.4647936 0.5637759 0.6050493 0.6350225 0.6556399 0.7612226 0.8494133 0.8902287 0.9157051 0.9255452 0.9735450 1.0104239 1.0504027 1.0764446 1.1050699 1.1473701 1.1717384 1.2011968 1.2140244 1.2203721 1.2698563 1.2903556 1.3002467 1.3302892 1.3755063 1.4479514 1.4583558 1.5007729 1.6150252 1.6641993 1.7371283 1.7514791 1.7962365 1.8355836 1.8642825 1.9012719 1.9556724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.12000 0.28000 364 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843076 -3.3828656 -3.3821716 -3.3807392 -3.3763368 -3.3760264 -2.0033283 -2.0033140 -2.0031888 -2.0031547 -2.0030631 -2.0030198 -2.0023135 -2.0022853 -2.0021737 -2.0021059 -1.4557387 -0.4276315 -0.3756360 -0.3600640 -0.2302985 -0.2093717 0.2189921 0.2549339 0.3141317 0.3246996 0.3338223 0.3528237 0.3996073 0.4265709 0.4496394 0.4540686 0.4610919 0.4632141 0.5624761 0.6021421 0.6289423 0.6489060 0.7606321 0.8527843 0.8838893 0.9148434 0.9341589 0.9777119 1.0128046 1.0562956 1.0789412 1.1206883 1.1530763 1.1797153 1.2071084 1.2130533 1.2179379 1.2689054 1.2906667 1.3043153 1.3360307 1.3915835 1.4333308 1.4589718 1.5129702 1.6173391 1.6561052 1.7289100 1.7645676 1.7809475 1.8297022 1.8420580 1.9108264 1.9678061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 812.148 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.14000 0.28000 365 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843443 -3.3832131 -3.3818300 -3.3807083 -3.3763020 -3.3760599 -2.0033334 -2.0033276 -2.0031985 -2.0031740 -2.0030429 -2.0030154 -2.0023154 -2.0022872 -2.0021866 -2.0021043 -1.4553656 -0.4283364 -0.3740236 -0.3625392 -0.2269763 -0.2098814 0.2156924 0.2485761 0.3175914 0.3273143 0.3361817 0.3526464 0.4015569 0.4218220 0.4459177 0.4535174 0.4591142 0.4632741 0.5597013 0.5981077 0.6243130 0.6407260 0.7613921 0.8556012 0.8784653 0.9092727 0.9427177 0.9917284 1.0158280 1.0597469 1.0873419 1.1361619 1.1555071 1.1842948 1.2046897 1.2136933 1.2200391 1.2677736 1.2900481 1.3065409 1.3422316 1.3994934 1.4255777 1.4712849 1.5242409 1.6222054 1.6478543 1.7168940 1.7548793 1.7800951 1.8149101 1.8362034 1.9137323 1.9848225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.16000 0.28000 366 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843797 -3.3835545 -3.3814961 -3.3806784 -3.3762686 -3.3760917 -2.0033453 -2.0033363 -2.0032006 -2.0031758 -2.0030327 -2.0030096 -2.0023153 -2.0022942 -2.0021849 -2.0021022 -1.4550044 -0.4284444 -0.3726501 -0.3652992 -0.2242738 -0.2098719 0.2133437 0.2421661 0.3206098 0.3292966 0.3384063 0.3532124 0.4026289 0.4174436 0.4420526 0.4540651 0.4570595 0.4639326 0.5553759 0.5926045 0.6209512 0.6319359 0.7637082 0.8559381 0.8776498 0.9012355 0.9526608 1.0101036 1.0196746 1.0626337 1.0989914 1.1493651 1.1532312 1.1850735 1.2043335 1.2157395 1.2191765 1.2673417 1.2884343 1.3075801 1.3504177 1.3896738 1.4367024 1.4925285 1.5330853 1.6250643 1.6449335 1.7009058 1.7334662 1.7782524 1.8080281 1.8372066 1.9147161 1.9959772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.18000 0.28000 367 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844133 -3.3838812 -3.3811753 -3.3806489 -3.3762358 -3.3761221 -2.0033454 -2.0033321 -2.0031963 -2.0031661 -2.0030008 -2.0029905 -2.0023063 -2.0022829 -2.0021619 -2.0020935 -1.4546605 -0.4279681 -0.3715300 -0.3683116 -0.2222026 -0.2093778 0.2120239 0.2360116 0.3230957 0.3300883 0.3405573 0.3546152 0.4028204 0.4136407 0.4382374 0.4550012 0.4559332 0.4647947 0.5498768 0.5853429 0.6181177 0.6235647 0.7675367 0.8535443 0.8830440 0.8936428 0.9622121 1.0217522 1.0320270 1.0670559 1.1117222 1.1438361 1.1619450 1.1817612 1.2058521 1.2171540 1.2195389 1.2684847 1.2864698 1.3090897 1.3615831 1.3730354 1.4566981 1.5173622 1.5399394 1.6199363 1.6529106 1.6825451 1.7134720 1.7667730 1.8097926 1.8422674 1.9152937 1.9948585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.20000 0.28000 368 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844450 -3.3841896 -3.3808740 -3.3806214 -3.3762052 -3.3761506 -2.0033625 -2.0033205 -2.0031958 -2.0031620 -2.0029909 -2.0029847 -2.0023010 -2.0022756 -2.0021579 -2.0020847 -1.4543389 -0.4269306 -0.3715576 -0.3706518 -0.2206960 -0.2085096 0.2117350 0.2303112 0.3250315 0.3296908 0.3425150 0.3566348 0.4022564 0.4105681 0.4346102 0.4536423 0.4582459 0.4657385 0.5437542 0.5764935 0.6146572 0.6164823 0.7728281 0.8515032 0.8867777 0.8931578 0.9694957 1.0265383 1.0507357 1.0736616 1.1239440 1.1335898 1.1651199 1.1790478 1.2070062 1.2155348 1.2243771 1.2714602 1.2845562 1.3110229 1.3545942 1.3758204 1.4784034 1.5373083 1.5489399 1.6142372 1.6526096 1.6779614 1.6948278 1.7554661 1.8103148 1.8506975 1.9137926 1.9894627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.22000 0.28000 369 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844749 -3.3844742 -3.3805970 -3.3805959 -3.3761771 -3.3761766 -2.0033533 -2.0033267 -2.0031944 -2.0031644 -2.0029764 -2.0029550 -2.0023042 -2.0022921 -2.0021577 -2.0020722 -1.4540442 -0.4253649 -0.3749887 -0.3700168 -0.2196395 -0.2074193 0.2124029 0.2251937 0.3262618 0.3286779 0.3440434 0.3589181 0.4011668 0.4083180 0.4312748 0.4525422 0.4610715 0.4667706 0.5375389 0.5667350 0.6092134 0.6114969 0.7796092 0.8515405 0.8822993 0.9049512 0.9737493 1.0305400 1.0660781 1.0827687 1.1233503 1.1354758 1.1564512 1.1852225 1.2077754 1.2136385 1.2286127 1.2763456 1.2836561 1.3137684 1.3365880 1.3916290 1.4979096 1.5427759 1.5633580 1.6131761 1.6423225 1.6772914 1.6930010 1.7468411 1.8096203 1.8604692 1.9084654 1.9783004 1.9936304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1716.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 840.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.24000 0.28000 370 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847322 -3.3845008 -3.3805734 -3.3803464 -3.3762007 -3.3761515 -2.0033581 -2.0033177 -2.0031810 -2.0031588 -2.0029684 -2.0029288 -2.0022917 -2.0022804 -2.0021533 -2.0020571 -1.4537806 -0.4233138 -0.3785919 -0.3695784 -0.2189236 -0.2062458 0.2138762 0.2207458 0.3258693 0.3283821 0.3450132 0.3611476 0.3998431 0.4068950 0.4282710 0.4518908 0.4635726 0.4681413 0.5316713 0.5569450 0.6030517 0.6070001 0.7878181 0.8538342 0.8794435 0.9183320 0.9754074 1.0316669 1.0752954 1.0919547 1.1177767 1.1426110 1.1521672 1.1925391 1.2079819 1.2117225 1.2294492 1.2824193 1.2857011 1.3144509 1.3232270 1.4075860 1.5103809 1.5436498 1.5674973 1.6136464 1.6506303 1.6624186 1.7102657 1.7418914 1.8091289 1.8698416 1.8991593 1.9613753 1.9793084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.26000 0.28000 371 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3845247 -3.3805537 -3.3801288 -3.3762217 -3.3761290 -2.0033626 -2.0033201 -2.0031781 -2.0031581 -2.0029624 -2.0029415 -2.0023198 -2.0023019 -2.0021568 -2.0020660 -1.4535514 -0.4208305 -0.3823308 -0.3693024 -0.2184677 -0.2050910 0.2158530 0.2170930 0.3242329 0.3287393 0.3454511 0.3630953 0.3985445 0.4062060 0.4255925 0.4517509 0.4649020 0.4702351 0.5264931 0.5479102 0.5962238 0.6030471 0.7970670 0.8578607 0.8787193 0.9319167 0.9754247 1.0276963 1.0773190 1.0960103 1.1199776 1.1476565 1.1563592 1.1983243 1.2076143 1.2090693 1.2264138 1.2849865 1.2918133 1.3045272 1.3265365 1.4209554 1.5113588 1.5425534 1.5636563 1.6193770 1.6501506 1.6751872 1.7250660 1.7425503 1.8100614 1.8761341 1.8881493 1.9416728 1.9626556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.28000 0.28000 372 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851455 -3.3845443 -3.3805370 -3.3799448 -3.3762394 -3.3761104 -2.0033633 -2.0033214 -2.0031742 -2.0031625 -2.0029583 -2.0029354 -2.0023193 -2.0022961 -2.0021571 -2.0020631 -1.4533598 -0.4179806 -0.3861622 -0.3691480 -0.2182087 -0.2040289 0.2139159 0.2183838 0.3224845 0.3288915 0.3454829 0.3646566 0.3974167 0.4061579 0.4232048 0.4521817 0.4650829 0.4726050 0.5222457 0.5402664 0.5889441 0.5999128 0.8065065 0.8629941 0.8804688 0.9437990 0.9748239 1.0187805 1.0737524 1.0987324 1.1273588 1.1568967 1.1601094 1.2001014 1.2067382 1.2096769 1.2201495 1.2812530 1.2921666 1.3090631 1.3354617 1.4284653 1.5030990 1.5401505 1.5589802 1.6298971 1.6472062 1.6991915 1.7362229 1.7509277 1.8128138 1.8724365 1.8806022 1.9258440 1.9456949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1113.034 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.30000 0.28000 373 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852967 -3.3845599 -3.3805240 -3.3797995 -3.3762535 -3.3760961 -2.0033951 -2.0033224 -2.0031792 -2.0031665 -2.0029652 -2.0029338 -2.0023334 -2.0023047 -2.0021611 -2.0020636 -1.4532083 -0.4148516 -0.3900233 -0.3690756 -0.2180897 -0.2031222 0.2116100 0.2207372 0.3209339 0.3287919 0.3452737 0.3657952 0.3965146 0.4066093 0.4210861 0.4531950 0.4644607 0.4745695 0.5190194 0.5344740 0.5819374 0.5975423 0.8148868 0.8691662 0.8843996 0.9509550 0.9749383 1.0074157 1.0704662 1.1022715 1.1351606 1.1592163 1.1675045 1.1994660 1.2046588 1.2120010 1.2137720 1.2713979 1.2942162 1.3205868 1.3478937 1.4277422 1.4900836 1.5387113 1.5554853 1.6341236 1.6584498 1.7148647 1.7519844 1.7611656 1.8164369 1.8623861 1.8704479 1.9212321 1.9300006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 638.023 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.32000 0.28000 374 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854057 -3.3845715 -3.3805143 -3.3796931 -3.3762631 -3.3760853 -2.0033851 -2.0033218 -2.0031745 -2.0031615 -2.0029753 -2.0029369 -2.0023503 -2.0022881 -2.0021619 -2.0020718 -1.4530986 -0.4115837 -0.3937959 -0.3690507 -0.2180547 -0.2024266 0.2099846 0.2227477 0.3197353 0.3285579 0.3449866 0.3665441 0.3958622 0.4073700 0.4192814 0.4547688 0.4631683 0.4758796 0.5167760 0.5307396 0.5760349 0.5958805 0.8210383 0.8765653 0.8891849 0.9511194 0.9765139 0.9968334 1.0714053 1.1062434 1.1369508 1.1585157 1.1753597 1.1992980 1.2042417 1.2072578 1.2158870 1.2626103 1.2963400 1.3325748 1.3627447 1.4203288 1.4750507 1.5398879 1.5526768 1.6358866 1.6754029 1.7217327 1.7688841 1.7721139 1.8171782 1.8518555 1.8616643 1.9154019 1.9273449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.28000 375 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854724 -3.3845788 -3.3805091 -3.3796296 -3.3762697 -3.3760795 -2.0033828 -2.0033383 -2.0031833 -2.0031694 -2.0029823 -2.0029437 -2.0023712 -2.0022934 -2.0021663 -2.0020793 -1.4530323 -0.4085217 -0.3971533 -0.3690469 -0.2180560 -0.2019888 0.2090202 0.2240998 0.3189813 0.3283334 0.3447530 0.3669598 0.3954607 0.4081145 0.4179674 0.4567710 0.4613339 0.4765408 0.5154258 0.5288489 0.5720299 0.5948875 0.8245417 0.8839183 0.8929426 0.9470584 0.9779685 0.9896421 1.0758270 1.1109004 1.1284754 1.1623086 1.1809124 1.1942631 1.2025477 1.2102885 1.2166796 1.2561351 1.2973870 1.3428053 1.3764382 1.4111128 1.4612486 1.5422771 1.5503223 1.6376376 1.6908908 1.7225824 1.7765335 1.7867214 1.8105384 1.8426732 1.8626561 1.9055013 1.9362901 1.9910863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.36000 0.28000 376 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854943 -3.3845816 -3.3805072 -3.3796078 -3.3762717 -3.3760775 -2.0033772 -2.0033506 -2.0031865 -2.0031756 -2.0029904 -2.0029441 -2.0023610 -2.0022854 -2.0021578 -2.0020766 -1.4530101 -0.4069369 -0.3988351 -0.3690475 -0.2180603 -0.2018391 0.2087019 0.2245777 0.3187243 0.3282420 0.3446650 0.3670946 0.3953302 0.4084404 0.4174658 0.4585987 0.4595569 0.4767408 0.5149687 0.5283129 0.5706054 0.5945578 0.8256444 0.8874037 0.8942452 0.9445805 0.9784353 0.9871387 1.0785930 1.1179539 1.1182265 1.1647924 1.1849155 1.1897514 1.2015714 1.2141097 1.2155613 1.2536371 1.2976326 1.3473304 1.3826380 1.4067892 1.4550110 1.5436555 1.5491475 1.6384354 1.6984591 1.7208971 1.7794955 1.7979626 1.8003687 1.8393936 1.8660595 1.9007833 1.9426576 1.9813894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.28000 377 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843590 -3.3840742 -3.3809383 -3.3806568 -3.3765563 -3.3758195 -2.0033018 -2.0032427 -2.0031899 -2.0031644 -2.0031543 -2.0030813 -2.0023331 -2.0022871 -2.0021894 -2.0021304 -1.4581812 -0.4072998 -0.3894909 -0.3542722 -0.2617953 -0.1964159 0.2392496 0.2706865 0.3124371 0.3136942 0.3251119 0.3628066 0.3758851 0.4478416 0.4652178 0.4741909 0.4769250 0.4786749 0.5740176 0.5927161 0.6723743 0.6777349 0.7518346 0.8293036 0.8738763 0.9140633 0.9495560 0.9544578 1.0251973 1.0462425 1.0557234 1.1011809 1.1083987 1.1256022 1.1486720 1.1915708 1.2465890 1.2620157 1.2754841 1.2811762 1.2974354 1.3316685 1.3880802 1.5091338 1.5820186 1.6086682 1.6775729 1.6852881 1.7219932 1.7769474 1.8237436 1.8546228 1.9012786 1.9278420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.28000 378 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845786 -3.3840523 -3.3809574 -3.3804366 -3.3765789 -3.3757985 -2.0033008 -2.0032375 -2.0031897 -2.0031680 -2.0031626 -2.0030843 -2.0023366 -2.0022989 -2.0021930 -2.0021330 -1.4584349 -0.4029223 -0.3909078 -0.3556762 -0.2657745 -0.1943454 0.2365952 0.2733705 0.3118290 0.3140013 0.3269611 0.3660814 0.3727234 0.4490000 0.4649661 0.4771481 0.4790841 0.4827023 0.5794245 0.5857780 0.6746250 0.6784561 0.7480836 0.8311537 0.8714869 0.9077552 0.9543198 0.9608359 1.0252950 1.0311635 1.0584986 1.0938530 1.1080467 1.1320702 1.1629026 1.1852270 1.2341436 1.2579805 1.2760705 1.2813580 1.2969263 1.3393900 1.3785742 1.5027303 1.5815631 1.6105035 1.6737314 1.6927189 1.7193436 1.7651880 1.8129714 1.8586499 1.8845496 1.9329886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.28000 379 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847637 -3.3840329 -3.3809734 -3.3802498 -3.3765976 -3.3757807 -2.0032839 -2.0032329 -2.0031857 -2.0031691 -2.0031613 -2.0030708 -2.0023242 -2.0022960 -2.0021889 -2.0021303 -1.4586491 -0.3989077 -0.3915378 -0.3577174 -0.2691928 -0.1925122 0.2336360 0.2759481 0.3112293 0.3144000 0.3286140 0.3694589 0.3700896 0.4503280 0.4642877 0.4797370 0.4809231 0.4865340 0.5779772 0.5865188 0.6726888 0.6793443 0.7465331 0.8351436 0.8651406 0.9078673 0.9586941 0.9643680 1.0133286 1.0222767 1.0638126 1.0971690 1.1078674 1.1377978 1.1709574 1.1821820 1.2223502 1.2526243 1.2758324 1.2833694 1.2968634 1.3445684 1.3787282 1.4924803 1.5743846 1.6112258 1.6708139 1.6960155 1.7264617 1.7533680 1.8028618 1.8508673 1.8867488 1.9386347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 913.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.80000 0.28000 380 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849118 -3.3840180 -3.3809865 -3.3801009 -3.3766121 -3.3757671 -2.0032700 -2.0032309 -2.0031917 -2.0031650 -2.0031630 -2.0030860 -2.0023292 -2.0022884 -2.0021948 -2.0021321 -1.4588199 -0.3966912 -0.3900716 -0.3603199 -0.2719443 -0.1909968 0.2309542 0.2779995 0.3106715 0.3149521 0.3299486 0.3674242 0.3731244 0.4518409 0.4633557 0.4818561 0.4826505 0.4896549 0.5710356 0.5940949 0.6655814 0.6819007 0.7471956 0.8375725 0.8606846 0.9120497 0.9595963 0.9650599 0.9973640 1.0207250 1.0663417 1.1061666 1.1103396 1.1431329 1.1652855 1.1878440 1.2123398 1.2465782 1.2753008 1.2852632 1.2968579 1.3426790 1.3921430 1.4808079 1.5630588 1.6108096 1.6680922 1.6930770 1.7365536 1.7459071 1.7943633 1.8419978 1.8985539 1.9410614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.28000 381 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850187 -3.3840058 -3.3809964 -3.3799933 -3.3766230 -3.3757567 -2.0032538 -2.0032275 -2.0031918 -2.0031659 -2.0031439 -2.0030780 -2.0023249 -2.0022768 -2.0021871 -2.0021231 -1.4589442 -0.3964732 -0.3865502 -0.3632741 -0.2739530 -0.1898649 0.2288718 0.2794130 0.3102395 0.3154871 0.3309927 0.3655280 0.3759287 0.4534277 0.4623159 0.4834271 0.4841718 0.4918841 0.5652008 0.6022527 0.6565416 0.6842975 0.7490167 0.8346431 0.8634610 0.9180153 0.9528974 0.9667636 0.9844745 1.0217641 1.0709291 1.1066066 1.1186635 1.1464871 1.1625021 1.1916732 1.2044444 1.2410459 1.2752538 1.2871317 1.2965891 1.3387078 1.4120205 1.4699786 1.5491321 1.6111113 1.6635535 1.6894916 1.7348066 1.7506264 1.7894395 1.8402567 1.9085644 1.9402878 1.9937740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 0.28000 382 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850838 -3.3839990 -3.3810020 -3.3799287 -3.3766292 -3.3757507 -2.0032569 -2.0032289 -2.0031810 -2.0031734 -2.0031363 -2.0030695 -2.0023184 -2.0022953 -2.0021795 -2.0021371 -1.4590197 -0.3966832 -0.3830983 -0.3660425 -0.2751730 -0.1891659 0.2275634 0.2802202 0.3099659 0.3158476 0.3316999 0.3642978 0.3777604 0.4547908 0.4613682 0.4843874 0.4852792 0.4931741 0.5612969 0.6097535 0.6480633 0.6859608 0.7507481 0.8304012 0.8689576 0.9246873 0.9433881 0.9682856 0.9753748 1.0234933 1.0781257 1.1044297 1.1189685 1.1482099 1.1697070 1.1917336 1.1962914 1.2375310 1.2751865 1.2884394 1.2959811 1.3358219 1.4316712 1.4608050 1.5359687 1.6112530 1.6582931 1.6875659 1.7328314 1.7527004 1.7883229 1.8439293 1.9095483 1.9428185 1.9898243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.28000 383 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851046 -3.3839965 -3.3810043 -3.3799069 -3.3766315 -3.3757482 -2.0032501 -2.0032299 -2.0031752 -2.0031677 -2.0031336 -2.0030696 -2.0023171 -2.0022939 -2.0021773 -2.0021326 -1.4590450 -0.3967838 -0.3815416 -0.3673403 -0.2755819 -0.1889295 0.2271185 0.2804863 0.3098754 0.3159722 0.3319560 0.3638715 0.3783947 0.4553849 0.4609327 0.4847084 0.4856946 0.4935857 0.5599245 0.6133301 0.6440970 0.6865605 0.7514476 0.8286632 0.8715284 0.9296409 0.9370849 0.9693131 0.9714544 1.0242146 1.0830240 1.1016203 1.1176253 1.1490509 1.1780106 1.1876319 1.1929534 1.2364462 1.2751484 1.2890628 1.2957320 1.3348020 1.4429323 1.4546291 1.5300665 1.6115053 1.6559721 1.6871784 1.7322885 1.7526348 1.7884336 1.8466687 1.9075056 1.9457529 1.9879828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.00000 0.30000 384 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840117 -3.3839485 -3.3810706 -3.3810082 -3.3765034 -3.3758692 -2.0033198 -2.0032585 -2.0031900 -2.0031633 -2.0031529 -2.0030693 -2.0023404 -2.0022855 -2.0021880 -2.0021239 -1.4575920 -0.4154836 -0.3860284 -0.3530739 -0.2526485 -0.2008406 0.2403352 0.2666985 0.3119246 0.3140459 0.3238678 0.3576706 0.3828297 0.4452944 0.4639184 0.4676309 0.4691041 0.4744830 0.5677162 0.6040006 0.6647789 0.6709422 0.7590374 0.8315517 0.8734141 0.9275783 0.9357409 0.9466787 1.0109418 1.0588738 1.0869526 1.1053691 1.1075749 1.1287793 1.1413274 1.2015266 1.2533954 1.2649781 1.2822645 1.2852064 1.3050809 1.3236798 1.4170814 1.5036671 1.5462305 1.6098202 1.6773518 1.6832068 1.7398260 1.8002409 1.8355874 1.8567451 1.9245210 1.9499831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.02000 0.30000 385 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840144 -3.3836837 -3.3813369 -3.3810088 -3.3764744 -3.3758973 -2.0033305 -2.0032772 -2.0031919 -2.0031698 -2.0031342 -2.0030387 -2.0023306 -2.0022734 -2.0021949 -2.0021139 -1.4572852 -0.4191561 -0.3840416 -0.3529380 -0.2481936 -0.2030245 0.2378177 0.2666504 0.3103214 0.3151760 0.3249695 0.3555481 0.3865528 0.4438749 0.4621585 0.4642024 0.4653406 0.4726257 0.5657941 0.6082973 0.6605000 0.6672214 0.7608170 0.8340521 0.8772827 0.9264412 0.9289086 0.9548026 1.0037496 1.0658693 1.0839109 1.0992752 1.1122322 1.1384161 1.1488096 1.2056814 1.2469677 1.2668483 1.2868187 1.2875898 1.3161762 1.3227059 1.4331032 1.5005677 1.5247783 1.6113278 1.6738600 1.6885648 1.7471374 1.8104704 1.8356395 1.8622587 1.9310994 1.9612953 1.9960785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.04000 0.30000 386 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840458 -3.3833713 -3.3816512 -3.3809821 -3.3764422 -3.3759269 -2.0033292 -2.0032808 -2.0031927 -2.0031634 -2.0031251 -2.0030391 -2.0023138 -2.0022771 -2.0021661 -2.0021127 -1.4569589 -0.4223514 -0.3819993 -0.3533624 -0.2437166 -0.2050709 0.2338299 0.2664771 0.3093993 0.3167051 0.3265589 0.3539423 0.3903192 0.4415982 0.4595207 0.4607731 0.4628836 0.4705788 0.5649975 0.6106697 0.6540056 0.6644660 0.7611216 0.8367233 0.8853608 0.9181507 0.9241379 0.9670962 1.0006812 1.0644981 1.0760226 1.0973137 1.1211153 1.1488444 1.1642161 1.2090764 1.2387378 1.2676064 1.2890878 1.2904971 1.3198376 1.3361511 1.4476647 1.4947161 1.5030298 1.6106408 1.6695283 1.7000999 1.7510354 1.8155078 1.8379194 1.8675430 1.9319295 1.9504426 1.9964375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.06000 0.30000 387 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840802 -3.3830425 -3.3819834 -3.3809526 -3.3764090 -3.3759590 -2.0033258 -2.0032908 -2.0031932 -2.0031690 -2.0030950 -2.0030319 -2.0023226 -2.0022822 -2.0021753 -2.0021078 -1.4566188 -0.4250150 -0.3799746 -0.3542967 -0.2393746 -0.2068677 0.2292439 0.2649099 0.3099852 0.3185850 0.3284569 0.3527048 0.3940096 0.4381630 0.4570095 0.4576515 0.4610871 0.4683166 0.5649631 0.6111632 0.6465754 0.6616243 0.7600835 0.8399790 0.8938395 0.9118236 0.9215102 0.9742259 1.0022680 1.0520420 1.0861076 1.0928914 1.1292829 1.1604908 1.1805602 1.2118849 1.2297854 1.2674696 1.2899586 1.2943272 1.3220102 1.3550589 1.4559623 1.4761050 1.4996738 1.6089155 1.6639202 1.7153679 1.7507570 1.8109295 1.8397988 1.8780466 1.9069316 1.9533323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.08000 0.30000 388 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841157 -3.3827028 -3.3823269 -3.3809221 -3.3763750 -3.3759911 -2.0033252 -2.0032984 -2.0031976 -2.0031610 -2.0030800 -2.0030279 -2.0023234 -2.0022838 -2.0021749 -2.0021084 -1.4562705 -0.4271083 -0.3780356 -0.3556918 -0.2353190 -0.2083085 0.2247013 0.2615315 0.3121405 0.3208026 0.3305189 0.3517397 0.3974652 0.4337748 0.4545994 0.4550621 0.4598490 0.4659832 0.5651209 0.6100455 0.6392610 0.6576756 0.7583847 0.8441277 0.8950292 0.9084075 0.9271360 0.9742256 1.0057689 1.0500211 1.0877558 1.0986300 1.1369117 1.1709582 1.1944140 1.2144509 1.2209118 1.2667375 1.2906042 1.2984002 1.3257845 1.3738836 1.4515510 1.4613296 1.5082988 1.6080387 1.6573650 1.7306707 1.7472310 1.7985872 1.8373549 1.8737798 1.8978767 1.9573880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.10000 0.30000 389 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841517 -3.3826765 -3.3823576 -3.3808909 -3.3763407 -3.3760237 -2.0033270 -2.0033089 -2.0031929 -2.0031581 -2.0030669 -2.0030217 -2.0023134 -2.0022668 -2.0021754 -2.0021025 -1.4559199 -0.4286062 -0.3762435 -0.3575017 -0.2316898 -0.2092971 0.2206211 0.2567266 0.3151912 0.3233297 0.3326163 0.3510580 0.4004767 0.4289216 0.4517526 0.4532389 0.4592143 0.4638885 0.5647231 0.6077029 0.6326774 0.6520721 0.7570459 0.8488059 0.8895498 0.9082748 0.9356636 0.9741167 1.0094789 1.0567620 1.0842417 1.1120996 1.1437836 1.1790133 1.2021129 1.2142124 1.2175938 1.2652987 1.2910313 1.3020788 1.3306612 1.3900342 1.4372024 1.4608111 1.5206259 1.6097912 1.6500294 1.7327327 1.7513861 1.7805807 1.8321342 1.8508213 1.9088048 1.9644532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.12000 0.30000 390 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841874 -3.3830270 -3.3820129 -3.3808599 -3.3763064 -3.3760561 -2.0033286 -2.0033238 -2.0031903 -2.0031549 -2.0030530 -2.0030202 -2.0023109 -2.0022708 -2.0021731 -2.0021005 -1.4555725 -0.4294952 -0.3746485 -0.3596855 -0.2286025 -0.2097623 0.2172797 0.2511099 0.3183087 0.3260192 0.3346516 0.3507927 0.4028012 0.4240340 0.4484708 0.4523359 0.4586197 0.4625801 0.5630227 0.6043933 0.6271820 0.6448607 0.7569001 0.8535525 0.8822632 0.9089167 0.9391825 0.9833068 1.0146001 1.0641188 1.0850031 1.1260871 1.1485601 1.1837144 1.2016451 1.2141447 1.2197736 1.2633914 1.2908102 1.3047635 1.3359940 1.4013257 1.4255143 1.4714605 1.5318014 1.6147700 1.6430106 1.7192428 1.7574877 1.7651156 1.8201806 1.8400496 1.9124438 1.9792268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.14000 0.30000 391 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842232 -3.3833709 -3.3816746 -3.3808291 -3.3762717 -3.3760891 -2.0033300 -2.0033254 -2.0031989 -2.0031730 -2.0030371 -2.0030170 -2.0023095 -2.0022715 -2.0021880 -2.0020981 -1.4552339 -0.4297729 -0.3732867 -0.3622067 -0.2261223 -0.2096832 0.2148535 0.2451931 0.3209945 0.3283835 0.3366341 0.3511478 0.4042440 0.4194143 0.4448863 0.4525823 0.4574817 0.4624781 0.5596363 0.5998529 0.6229609 0.6367308 0.7582929 0.8573150 0.8766159 0.9061310 0.9435984 0.9991222 1.0213999 1.0665013 1.0931508 1.1392730 1.1485989 1.1848305 1.2019231 1.2151363 1.2201298 1.2619511 1.2895415 1.3058708 1.3423291 1.3990277 1.4284895 1.4915166 1.5401021 1.6194206 1.6407377 1.6996535 1.7376744 1.7696322 1.8087578 1.8386298 1.9125966 1.9941194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1333.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 907.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.16000 0.30000 392 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842577 -3.3837058 -3.3813467 -3.3807996 -3.3762387 -3.3761204 -2.0033438 -2.0033298 -2.0032012 -2.0031705 -2.0030194 -2.0030122 -2.0023108 -2.0022823 -2.0021729 -2.0020958 -1.4549090 -0.4294474 -0.3721770 -0.3650330 -0.2242361 -0.2091180 0.2134375 0.2393375 0.3231084 0.3297390 0.3387004 0.3522467 0.4047278 0.4152852 0.4412081 0.4539894 0.4561407 0.4631283 0.5547458 0.5934255 0.6198934 0.6286923 0.7611997 0.8568532 0.8776217 0.9003917 0.9518514 1.0151794 1.0302000 1.0673892 1.1050033 1.1415219 1.1523936 1.1828109 1.2047013 1.2161672 1.2183721 1.2618584 1.2874881 1.3067313 1.3513568 1.3845842 1.4461815 1.5155331 1.5458675 1.6170661 1.6489265 1.6781222 1.7172387 1.7656521 1.8056561 1.8414914 1.9128009 1.9994877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.18000 0.30000 393 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842902 -3.3840237 -3.3810345 -3.3807709 -3.3762072 -3.3761501 -2.0033579 -2.0033291 -2.0031975 -2.0031652 -2.0029978 -2.0029839 -2.0022997 -2.0022756 -2.0021634 -2.0020841 -1.4546027 -0.4285373 -0.3713209 -0.3681338 -0.2228531 -0.2081995 0.2130533 0.2337912 0.3246334 0.3299014 0.3407855 0.3539685 0.4043278 0.4118650 0.4376203 0.4548215 0.4564868 0.4640900 0.5489190 0.5849757 0.6173222 0.6214532 0.7655243 0.8534596 0.8850679 0.8946841 0.9611320 1.0266389 1.0416033 1.0710082 1.1175236 1.1327368 1.1610075 1.1769712 1.2067759 1.2168733 1.2201707 1.2636262 1.2853118 1.3083680 1.3621395 1.3688416 1.4677597 1.5372466 1.5510805 1.6140700 1.6469061 1.6738814 1.6971761 1.7571194 1.8058023 1.8481033 1.9129641 1.9948763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.20000 0.30000 394 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843211 -3.3843204 -3.3807447 -3.3807443 -3.3761778 -3.3761773 -2.0033439 -2.0033294 -2.0031973 -2.0031611 -2.0029838 -2.0029758 -2.0023044 -2.0022877 -2.0021597 -2.0020752 -1.4543194 -0.4270712 -0.3714816 -0.3707026 -0.2218557 -0.2070842 0.2136481 0.2287208 0.3254497 0.3293495 0.3425810 0.3560104 0.4032011 0.4093213 0.4342491 0.4539434 0.4593562 0.4652395 0.5427746 0.5752132 0.6144902 0.6149658 0.7712562 0.8512665 0.8877731 0.8979068 0.9691455 1.0322350 1.0530656 1.0789248 1.1231549 1.1301118 1.1578339 1.1780436 1.2075059 1.2151992 1.2258153 1.2671302 1.2835159 1.3104536 1.3487173 1.3790651 1.4886653 1.5462651 1.5590137 1.6158948 1.6339068 1.6771059 1.6915166 1.7485784 1.8055441 1.8567884 1.9111104 1.9839370 1.9992146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.22000 0.30000 395 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845922 -3.3843489 -3.3807205 -3.3804802 -3.3762031 -3.3761506 -2.0033463 -2.0033263 -2.0031908 -2.0031612 -2.0029865 -2.0029387 -2.0023055 -2.0022852 -2.0021631 -2.0020683 -1.4540630 -0.4250884 -0.3750458 -0.3702934 -0.2211497 -0.2058984 0.2150967 0.2242378 0.3252466 0.3288365 0.3438726 0.3580767 0.4016327 0.4076867 0.4311646 0.4533950 0.4620825 0.4667469 0.5368537 0.5651613 0.6086129 0.6112257 0.7784449 0.8515448 0.8841756 0.9104692 0.9747780 1.0328743 1.0621444 1.0880468 1.1172207 1.1407281 1.1490909 1.1858712 1.2073331 1.2131703 1.2297528 1.2726363 1.2832869 1.3129337 1.3312826 1.3950110 1.5042403 1.5463231 1.5614513 1.6119153 1.6463873 1.6602106 1.7103669 1.7418072 1.8053478 1.8658757 1.9057760 1.9673463 1.9844366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.24000 0.30000 396 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848342 -3.3843738 -3.3806988 -3.3802450 -3.3762256 -3.3761271 -2.0033587 -2.0033245 -2.0031867 -2.0031594 -2.0029751 -2.0029369 -2.0022911 -2.0022819 -2.0021576 -2.0020678 -1.4538369 -0.4226380 -0.3787932 -0.3700545 -0.2206746 -0.2047273 0.2172020 0.2204076 0.3240391 0.3287042 0.3445957 0.3599555 0.3999905 0.4068169 0.4283811 0.4532511 0.4637824 0.4689753 0.5315884 0.5557100 0.6017555 0.6079167 0.7869871 0.8541791 0.8817551 0.9239585 0.9778404 1.0290369 1.0671910 1.0932884 1.1162110 1.1471365 1.1503147 1.1935833 1.2063834 1.2107960 1.2295011 1.2798575 1.2851223 1.3107534 1.3214597 1.4099820 1.5085880 1.5425724 1.5595193 1.6138959 1.6467721 1.6723929 1.7273553 1.7395179 1.8064726 1.8735977 1.8971258 1.9465595 1.9669570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.26000 0.30000 397 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850409 -3.3843953 -3.3806804 -3.3800440 -3.3762448 -3.3761064 -2.0033602 -2.0033173 -2.0031775 -2.0031618 -2.0029672 -2.0029414 -2.0023174 -2.0022953 -2.0021598 -2.0020647 -1.4536440 -0.4197819 -0.3826830 -0.3699426 -0.2203872 -0.2036312 0.2172496 0.2197152 0.3223955 0.3286893 0.3447919 0.3615262 0.3985159 0.4065644 0.4258756 0.4535498 0.4643809 0.4715380 0.5272850 0.5475496 0.5943093 0.6049424 0.7964479 0.8585025 0.8811840 0.9364129 0.9787935 1.0213704 1.0668189 1.0952538 1.1210575 1.1519205 1.1587119 1.1983986 1.2061401 1.2084324 1.2251751 1.2838655 1.2898708 1.3015265 1.3260889 1.4205489 1.5012666 1.5368578 1.5588776 1.6242623 1.6399972 1.6979812 1.7363779 1.7483831 1.8098583 1.8759986 1.8873001 1.9268270 1.9491258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.28000 0.30000 398 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3844129 -3.3806657 -3.3798793 -3.3762608 -3.3760903 -2.0033724 -2.0033223 -2.0031803 -2.0031703 -2.0029695 -2.0029369 -2.0023316 -2.0023021 -2.0021616 -2.0020658 -1.4534867 -0.4165999 -0.3866569 -0.3699147 -0.2202443 -0.2026629 0.2147796 0.2223081 0.3207287 0.3286624 0.3445713 0.3627535 0.3973008 0.4068215 0.4236155 0.4542950 0.4642333 0.4737296 0.5240568 0.5412205 0.5867164 0.6024853 0.8059570 0.8636948 0.8828264 0.9453133 0.9786795 1.0110830 1.0652542 1.0972330 1.1293304 1.1566201 1.1656806 1.1984356 1.2053826 1.2104452 1.2177299 1.2781875 1.2917413 1.3077117 1.3349683 1.4231437 1.4885969 1.5329997 1.5582620 1.6307333 1.6473676 1.7148755 1.7499675 1.7592971 1.8154651 1.8691945 1.8755696 1.9180921 1.9326377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 640.838 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.30000 0.30000 399 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853417 -3.3844266 -3.3806539 -3.3797528 -3.3762724 -3.3760779 -2.0033781 -2.0033218 -2.0031835 -2.0031669 -2.0029812 -2.0029460 -2.0023400 -2.0022887 -2.0021557 -2.0020679 -1.4533671 -0.4132083 -0.3906204 -0.3699317 -0.2201977 -0.2018752 0.2129670 0.2246608 0.3192777 0.3286374 0.3441058 0.3636353 0.3963781 0.4074570 0.4216170 0.4554691 0.4634903 0.4752443 0.5217873 0.5370911 0.5797008 0.6006114 0.8143056 0.8692799 0.8864101 0.9481702 0.9790447 0.9999276 1.0676124 1.0999926 1.1360005 1.1571798 1.1707577 1.1982060 1.2060140 1.2092528 1.2143213 1.2690069 1.2942083 1.3193446 1.3471478 1.4174295 1.4739047 1.5335442 1.5564811 1.6330040 1.6641243 1.7234849 1.7664995 1.7687133 1.8202185 1.8551800 1.8664191 1.9164632 1.9246909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.30000 400 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854294 -3.3844359 -3.3806461 -3.3796680 -3.3762807 -3.3760692 -2.0033932 -2.0033275 -2.0031871 -2.0031702 -2.0029843 -2.0029469 -2.0023551 -2.0022965 -2.0021571 -2.0020759 -1.4532866 -0.4098358 -0.3943630 -0.3699619 -0.2201997 -0.2013175 0.2117829 0.2264492 0.3182113 0.3286366 0.3436062 0.3642000 0.3957525 0.4082352 0.4199935 0.4570112 0.4622391 0.4760690 0.5202554 0.5350867 0.5741380 0.5993479 0.8203118 0.8749467 0.8904731 0.9458593 0.9801268 0.9901794 1.0746704 1.1035374 1.1326952 1.1582961 1.1757190 1.1963544 1.2018421 1.2099487 1.2170695 1.2614217 1.2958565 1.3306283 1.3603579 1.4074148 1.4591988 1.5371961 1.5537785 1.6356774 1.6818329 1.7265943 1.7722912 1.7825347 1.8171557 1.8428489 1.8664115 1.9078648 1.9349017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.30000 401 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854736 -3.3844406 -3.3806429 -3.3796254 -3.3762851 -3.3760653 -2.0033796 -2.0033405 -2.0031860 -2.0031749 -2.0029950 -2.0029455 -2.0023568 -2.0022962 -2.0021598 -2.0020787 -1.4532461 -0.4071881 -0.3971922 -0.3699827 -0.2202115 -0.2010281 0.2111996 0.2274162 0.3176453 0.3286451 0.3432863 0.3644742 0.3954369 0.4088048 0.4190242 0.4587871 0.4606043 0.4763974 0.5194319 0.5344912 0.5709848 0.5987099 0.8233522 0.8791454 0.8930164 0.9428053 0.9809132 0.9843400 1.0817426 1.1096282 1.1209930 1.1612593 1.1820164 1.1900619 1.1988600 1.2138740 1.2183555 1.2568673 1.2965840 1.3385676 1.3701154 1.3993110 1.4487757 1.5408979 1.5511243 1.6374737 1.6968322 1.7229570 1.7768855 1.7918165 1.8072272 1.8363958 1.8731941 1.9010854 1.9500469 1.9857003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 795.846 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.30000 402 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842507 -3.3839495 -3.3810662 -3.3807681 -3.3765303 -3.3758440 -2.0033184 -2.0032526 -2.0031914 -2.0031635 -2.0031528 -2.0030701 -2.0023394 -2.0022954 -2.0021910 -2.0021289 -1.4578740 -0.4114096 -0.3878812 -0.3538148 -0.2569237 -0.1986296 0.2407196 0.2678032 0.3129021 0.3137006 0.3234264 0.3604106 0.3792462 0.4463431 0.4647475 0.4709497 0.4733300 0.4764598 0.5709352 0.5980190 0.6675378 0.6743483 0.7561455 0.8302265 0.8728918 0.9165021 0.9444240 0.9494890 1.0200188 1.0536435 1.0710138 1.1035773 1.1110656 1.1282394 1.1462265 1.1965347 1.2548289 1.2624448 1.2761795 1.2833846 1.2992848 1.3285145 1.4018871 1.5032207 1.5612922 1.6079104 1.6815307 1.6830822 1.7317099 1.7895808 1.8346559 1.8518539 1.9113057 1.9389217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.74000 0.30000 403 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844868 -3.3839261 -3.3810856 -3.3805309 -3.3765542 -3.3758213 -2.0033018 -2.0032421 -2.0031897 -2.0031614 -2.0031590 -2.0030724 -2.0023326 -2.0022861 -2.0021867 -2.0021295 -1.4581260 -0.4070479 -0.3895055 -0.3551908 -0.2608681 -0.1964998 0.2392684 0.2700107 0.3125637 0.3143643 0.3236525 0.3637188 0.3758840 0.4473774 0.4649040 0.4740824 0.4763853 0.4794932 0.5754583 0.5908617 0.6700405 0.6753289 0.7530915 0.8315371 0.8717034 0.9064713 0.9522374 0.9553798 1.0252807 1.0456129 1.0617174 1.0990663 1.1046219 1.1373565 1.1589576 1.1906837 1.2458596 1.2610130 1.2741383 1.2826119 1.2973892 1.3363879 1.3894589 1.4981401 1.5667429 1.6086183 1.6794841 1.6927521 1.7272042 1.7787821 1.8283204 1.8523517 1.8894888 1.9392156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.30000 404 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846908 -3.3839055 -3.3811035 -3.3803270 -3.3765748 -3.3758020 -2.0033013 -2.0032382 -2.0031884 -2.0031672 -2.0031627 -2.0030821 -2.0023361 -2.0022847 -2.0021902 -2.0021299 -1.4583437 -0.4026043 -0.3907445 -0.3572023 -0.2643459 -0.1945521 0.2369144 0.2725769 0.3122207 0.3147794 0.3243110 0.3673506 0.3728084 0.4485964 0.4645368 0.4768926 0.4782596 0.4832209 0.5805446 0.5838679 0.6716008 0.6738296 0.7511421 0.8354199 0.8661645 0.9034326 0.9583690 0.9615526 1.0207855 1.0316410 1.0667192 1.0966065 1.1025900 1.1440097 1.1710032 1.1847979 1.2333057 1.2571001 1.2748450 1.2832331 1.2966528 1.3447353 1.3828907 1.4890136 1.5644869 1.6104135 1.6769236 1.6996088 1.7316807 1.7675894 1.8188288 1.8493117 1.8777617 1.9426389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.30000 405 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848577 -3.3838886 -3.3811178 -3.3801582 -3.3765913 -3.3757863 -2.0032737 -2.0032356 -2.0031926 -2.0031665 -2.0031570 -2.0030698 -2.0023186 -2.0022796 -2.0021836 -2.0021317 -1.4585228 -0.3986090 -0.3911601 -0.3597969 -0.2672435 -0.1928760 0.2344416 0.2748714 0.3119070 0.3150748 0.3251908 0.3701133 0.3709241 0.4500806 0.4637976 0.4792889 0.4798683 0.4864605 0.5751928 0.5886343 0.6661967 0.6758956 0.7509508 0.8391141 0.8599065 0.9061560 0.9628412 0.9648028 1.0082384 1.0242023 1.0699886 1.1001407 1.1071924 1.1486988 1.1704729 1.1873994 1.2217311 1.2520710 1.2751237 1.2853464 1.2965171 1.3469759 1.3890687 1.4779000 1.5573177 1.6114985 1.6751928 1.6979257 1.7463993 1.7571383 1.8077927 1.8386734 1.8842929 1.9443459 1.9960924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.120 70.627 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.10000 0.80000 0.30000 406 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849850 -3.3838748 -3.3811301 -3.3800302 -3.3766040 -3.3757740 -2.0032643 -2.0032318 -2.0031875 -2.0031577 -2.0031445 -2.0030805 -2.0023298 -2.0022622 -2.0021883 -2.0021198 -1.4586602 -0.3963930 -0.3895950 -0.3628292 -0.2694767 -0.1915483 0.2323137 0.2766088 0.3116251 0.3152907 0.3261677 0.3678913 0.3740231 0.4517637 0.4628244 0.4811581 0.4813554 0.4888206 0.5686624 0.5963707 0.6578065 0.6784296 0.7521279 0.8367951 0.8611828 0.9114834 0.9605365 0.9662507 0.9971562 1.0219066 1.0718722 1.1005349 1.1204456 1.1490550 1.1663455 1.1929066 1.2117737 1.2468115 1.2752110 1.2876927 1.2959488 1.3434466 1.4061952 1.4671264 1.5463600 1.6123680 1.6737902 1.6916067 1.7492096 1.7616741 1.7965333 1.8347432 1.8949706 1.9409272 1.9862725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.82000 0.30000 407 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850716 -3.3838653 -3.3811377 -3.3799437 -3.3766126 -3.3757660 -2.0032604 -2.0032329 -2.0031946 -2.0031669 -2.0031388 -2.0030672 -2.0023196 -2.0022733 -2.0021749 -2.0021299 -1.4587532 -0.3960183 -0.3863516 -0.3659467 -0.2709901 -0.1906288 0.2307862 0.2777287 0.3114097 0.3154034 0.3270544 0.3662848 0.3762939 0.4534241 0.4617799 0.4824483 0.4826064 0.4902323 0.5637647 0.6043071 0.6487908 0.6804552 0.7537313 0.8312329 0.8675205 0.9181620 0.9500060 0.9687922 0.9891485 1.0234643 1.0761317 1.0998171 1.1269779 1.1493847 1.1687226 1.1946857 1.2030286 1.2425706 1.2752086 1.2900958 1.2952173 1.3396221 1.4261359 1.4583299 1.5335189 1.6131880 1.6710470 1.6862855 1.7447513 1.7699898 1.7896443 1.8388609 1.9019955 1.9352766 1.9813044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.84000 0.30000 408 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851148 -3.3838608 -3.3811414 -3.3799006 -3.3766168 -3.3757616 -2.0032483 -2.0032307 -2.0031800 -2.0031623 -2.0031357 -2.0030645 -2.0023185 -2.0022821 -2.0021761 -2.0021271 -1.4588002 -0.3960717 -0.3837271 -0.3682684 -0.2717531 -0.1901585 0.2299932 0.2782729 0.3112963 0.3154380 0.3275930 0.3654330 0.3774920 0.4545901 0.4609840 0.4831009 0.4833709 0.4908306 0.5611414 0.6104012 0.6419692 0.6815859 0.7548315 0.8276306 0.8723926 0.9256989 0.9388386 0.9705620 0.9841097 1.0253895 1.0818672 1.0973358 1.1239962 1.1541719 1.1756981 1.1908027 1.1977933 1.2404897 1.2751931 1.2921366 1.2939632 1.3373949 1.4425217 1.4515936 1.5233083 1.6138471 1.6676276 1.6843862 1.7430068 1.7707527 1.7885124 1.8453856 1.9012438 1.9345202 1.9783671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1178.677 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.00000 0.32000 409 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838852 -3.3838172 -3.3812037 -3.3811364 -3.3764751 -3.3758964 -2.0033281 -2.0032734 -2.0031910 -2.0031629 -2.0031393 -2.0030386 -2.0023267 -2.0022538 -2.0021926 -2.0021054 -1.4573029 -0.4191806 -0.3843155 -0.3526511 -0.2482520 -0.2028518 0.2382820 0.2651428 0.3116450 0.3150403 0.3251295 0.3551266 0.3865261 0.4439600 0.4625052 0.4643133 0.4648707 0.4732067 0.5668910 0.6088134 0.6598796 0.6684494 0.7593137 0.8312143 0.8764957 0.9249048 0.9332117 0.9460604 1.0031510 1.0690271 1.0962687 1.1044105 1.1074223 1.1405026 1.1458609 1.2060653 1.2470157 1.2653279 1.2872815 1.2874701 1.3167247 1.3215371 1.4329262 1.4977735 1.5232741 1.6052361 1.6701036 1.6851293 1.7488743 1.8146724 1.8330599 1.8662910 1.9342790 1.9681117 1.9930665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.02000 0.32000 410 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838868 -3.3835434 -3.3814791 -3.3811386 -3.3764446 -3.3759256 -2.0033307 -2.0032836 -2.0031911 -2.0031699 -2.0031336 -2.0030387 -2.0023126 -2.0022581 -2.0021904 -2.0021045 -1.4570124 -0.4225612 -0.3823667 -0.3525312 -0.2441271 -0.2048771 0.2346697 0.2649925 0.3112801 0.3162873 0.3266880 0.3529406 0.3903751 0.4425106 0.4600327 0.4606893 0.4619345 0.4713349 0.5659764 0.6126120 0.6556713 0.6653554 0.7592051 0.8320015 0.8837368 0.9160920 0.9329636 0.9560014 0.9968717 1.0761140 1.0799606 1.1072377 1.1143856 1.1490224 1.1564338 1.2097192 1.2388004 1.2655665 1.2893850 1.2900578 1.3192906 1.3343247 1.4473507 1.4945193 1.5061792 1.6041978 1.6643655 1.6909911 1.7534597 1.8227982 1.8328338 1.8715876 1.9337156 1.9647495 1.9899250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 886.151 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.04000 0.32000 411 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839192 -3.3832225 -3.3818029 -3.3811105 -3.3764116 -3.3759569 -2.0033295 -2.0032887 -2.0031963 -2.0031666 -2.0031054 -2.0030313 -2.0023142 -2.0022648 -2.0021756 -2.0021032 -1.4567068 -0.4254203 -0.3804154 -0.3529664 -0.2400994 -0.2066675 0.2303146 0.2640597 0.3119161 0.3179200 0.3283780 0.3512897 0.3942120 0.4399611 0.4570959 0.4574085 0.4600832 0.4692287 0.5660202 0.6142995 0.6497927 0.6626888 0.7579579 0.8339612 0.8930425 0.9083118 0.9288569 0.9679373 0.9955083 1.0619602 1.0856581 1.1075707 1.1190926 1.1600693 1.1718734 1.2124849 1.2300813 1.2650476 1.2902536 1.2933410 1.3194740 1.3536022 1.4560074 1.4782803 1.5049146 1.6021395 1.6580955 1.7024284 1.7536909 1.8164952 1.8397513 1.8793196 1.9123360 1.9611113 1.9949727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.06000 0.32000 412 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839536 -3.3828876 -3.3821406 -3.3810803 -3.3763778 -3.3759888 -2.0033224 -2.0032955 -2.0031940 -2.0031686 -2.0030766 -2.0030264 -2.0023170 -2.0022646 -2.0021722 -2.0020968 -1.4563916 -0.4277135 -0.3785315 -0.3539114 -0.2363298 -0.2081044 0.2258869 0.2616871 0.3137936 0.3198933 0.3301192 0.3500789 0.3978983 0.4361193 0.4545486 0.4551517 0.4582944 0.4669840 0.5665624 0.6140077 0.6432947 0.6594631 0.7559474 0.8377348 0.8982527 0.9029344 0.9299696 0.9729806 0.9990515 1.0523630 1.0958320 1.1032114 1.1260731 1.1704444 1.1868367 1.2151554 1.2213326 1.2638677 1.2910247 1.2969379 1.3219023 1.3726667 1.4536706 1.4632578 1.5147560 1.6007351 1.6512431 1.7167323 1.7491423 1.8025522 1.8419568 1.8824152 1.8949385 1.9606442 1.9992132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.08000 0.32000 413 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839891 -3.3825447 -3.3824875 -3.3810494 -3.3763435 -3.3760215 -2.0033241 -2.0033022 -2.0031983 -2.0031704 -2.0030648 -2.0030239 -2.0023178 -2.0022668 -2.0021751 -2.0020983 -1.4560720 -0.4294104 -0.3767789 -0.3553226 -0.2329668 -0.2090807 0.2218424 0.2578993 0.3165494 0.3222057 0.3318299 0.3492617 0.4012264 0.4314289 0.4522680 0.4534385 0.4569863 0.4648449 0.5669304 0.6121361 0.6370400 0.6547811 0.7540043 0.8430444 0.8957615 0.9001352 0.9380891 0.9725260 1.0038366 1.0541781 1.0977492 1.1072106 1.1336685 1.1784586 1.1965183 1.2149068 1.2175508 1.2620883 1.2913621 1.3004387 1.3258149 1.3884645 1.4402770 1.4623113 1.5277227 1.6018459 1.6440971 1.7293184 1.7410543 1.7842245 1.8384579 1.8590417 1.9071613 1.9622496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.10000 0.32000 414 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840248 -3.3828383 -3.3821984 -3.3810186 -3.3763094 -3.3760537 -2.0033246 -2.0033173 -2.0031951 -2.0031543 -2.0030560 -2.0030240 -2.0023089 -2.0022765 -2.0021737 -2.0021029 -1.4557532 -0.4304924 -0.3752117 -0.3571590 -0.2301273 -0.2095208 0.2184842 0.2531094 0.3194411 0.3248477 0.3334567 0.3488862 0.4039459 0.4264618 0.4503557 0.4515116 0.4565008 0.4631395 0.5663132 0.6092652 0.6314065 0.6483878 0.7530281 0.8490797 0.8884508 0.9011695 0.9429969 0.9760111 1.0097824 1.0633742 1.0930515 1.1192675 1.1403374 1.1831751 1.1976705 1.2147369 1.2196435 1.2595465 1.2914353 1.3030699 1.3303596 1.3995555 1.4280550 1.4718738 1.5389545 1.6068485 1.6377019 1.7193505 1.7473695 1.7642731 1.8274150 1.8462842 1.9123852 1.9733681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.12000 0.32000 415 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840605 -3.3831852 -3.3818560 -3.3809872 -3.3762745 -3.3760864 -2.0033265 -2.0033162 -2.0031939 -2.0031517 -2.0030403 -2.0030217 -2.0023085 -2.0022775 -2.0021726 -2.0020988 -1.4554403 -0.4309518 -0.3738708 -0.3593837 -0.2278664 -0.2094112 0.2160078 0.2477893 0.3218623 0.3275010 0.3350535 0.3490746 0.4058100 0.4216217 0.4474384 0.4511587 0.4562413 0.4622136 0.5640350 0.6056839 0.6264684 0.6408095 0.7535193 0.8551667 0.8801394 0.9036060 0.9417674 0.9882415 1.0182079 1.0721436 1.0922007 1.1311747 1.1436650 1.1839716 1.1983087 1.2159762 1.2207188 1.2570503 1.2905929 1.3045293 1.3353324 1.4054499 1.4218345 1.4910547 1.5465192 1.6125570 1.6362960 1.6975671 1.7422536 1.7579964 1.8139157 1.8431095 1.9122654 1.9885367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.14000 0.32000 416 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840952 -3.3835253 -3.3815220 -3.3809570 -3.3762415 -3.3761186 -2.0033390 -2.0033264 -2.0031945 -2.0031720 -2.0030247 -2.0030121 -2.0023105 -2.0022824 -2.0021844 -2.0020953 -1.4551381 -0.4307926 -0.3727805 -0.3619635 -0.2261525 -0.2088252 0.2145261 0.2423258 0.3236245 0.3294087 0.3368570 0.3499300 0.4066714 0.4171748 0.4440482 0.4522631 0.4557597 0.4621958 0.5599609 0.6007207 0.6224006 0.6331484 0.7555350 0.8593896 0.8747822 0.9035498 0.9433598 1.0031074 1.0287951 1.0740353 1.0996738 1.1380180 1.1456222 1.1831700 1.2013981 1.2155040 1.2196005 1.2558227 1.2887036 1.3051114 1.3423153 1.3951451 1.4350964 1.5142662 1.5512671 1.6119430 1.6455058 1.6740090 1.7213459 1.7609577 1.8058505 1.8438861 1.9115127 1.9977043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1174.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.16000 0.32000 417 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841290 -3.3838522 -3.3812014 -3.3809276 -3.3762085 -3.3761496 -2.0033369 -2.0033269 -2.0031996 -2.0031639 -2.0030143 -2.0030051 -2.0023033 -2.0022826 -2.0021701 -2.0020801 -1.4548510 -0.4300283 -0.3719466 -0.3648685 -0.2248856 -0.2079035 0.2140771 0.2370086 0.3247188 0.3301285 0.3389332 0.3513932 0.4065219 0.4133761 0.4405939 0.4545045 0.4551550 0.4628643 0.5545579 0.5933816 0.6193976 0.6262900 0.7589398 0.8571124 0.8786790 0.9002499 0.9500976 1.0173670 1.0393106 1.0738104 1.1114756 1.1320021 1.1547553 1.1784138 1.2056159 1.2155556 1.2183999 1.2564258 1.2862318 1.3060823 1.3522240 1.3798727 1.4556775 1.5354855 1.5546702 1.6109658 1.6427029 1.6695666 1.7004231 1.7575455 1.8029674 1.8480813 1.9115976 1.9970544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.18000 0.32000 418 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841604 -3.3841597 -3.3808999 -3.3808992 -3.3761784 -3.3761779 -2.0033391 -2.0033245 -2.0031985 -2.0031554 -2.0029889 -2.0029833 -2.0023000 -2.0022815 -2.0021579 -2.0020757 -1.4545831 -0.4286835 -0.3713576 -0.3680684 -0.2239524 -0.2067968 0.2146253 0.2320461 0.3251040 0.3299940 0.3409399 0.3532387 0.4054182 0.4105274 0.4372610 0.4546103 0.4574948 0.4639315 0.5485321 0.5839727 0.6169223 0.6202906 0.7636603 0.8529852 0.8873744 0.8969403 0.9589197 1.0298009 1.0453446 1.0779991 1.1233684 1.1246956 1.1589715 1.1734009 1.2072938 1.2168431 1.2211561 1.2588643 1.2840193 1.3079313 1.3586752 1.3694798 1.4773332 1.5465576 1.5574736 1.6167759 1.6265252 1.6757290 1.6922758 1.7508421 1.8020106 1.8551040 1.9114863 1.9889758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.20000 0.32000 419 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844446 -3.3841896 -3.3808738 -3.3806221 -3.3762051 -3.3761499 -2.0033386 -2.0033240 -2.0031939 -2.0031572 -2.0029886 -2.0029795 -2.0023017 -2.0022879 -2.0021592 -2.0020806 -1.4543383 -0.4267933 -0.3715453 -0.3709751 -0.2232717 -0.2056208 0.2160605 0.2275855 0.3247376 0.3295150 0.3425632 0.3551690 0.4035579 0.4087713 0.4341524 0.4543220 0.4605053 0.4654073 0.5425357 0.5737589 0.6134019 0.6154176 0.7697409 0.8509557 0.8889291 0.9033861 0.9672637 1.0356344 1.0492663 1.0861386 1.1180814 1.1350850 1.1509758 1.1796543 1.2069602 1.2148665 1.2273421 1.2629109 1.2827683 1.3099649 1.3430966 1.3825667 1.4955721 1.5465691 1.5557963 1.6101760 1.6419492 1.6597822 1.7109524 1.7434777 1.8015724 1.8632600 1.9093075 1.9749754 1.9912611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.22000 0.32000 420 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847023 -3.3842162 -3.3808514 -3.3803716 -3.3762292 -3.3761256 -2.0033577 -2.0033310 -2.0031964 -2.0031662 -2.0029894 -2.0029666 -2.0023026 -2.0022853 -2.0021597 -2.0020786 -1.4541196 -0.4244028 -0.3752378 -0.3707890 -0.2227975 -0.2044486 0.2181801 0.2237467 0.3236804 0.3290166 0.3436653 0.3569755 0.4014747 0.4078327 0.4313069 0.4543311 0.4626667 0.4676105 0.5370955 0.5638730 0.6072923 0.6124176 0.7772321 0.8516260 0.8860716 0.9161051 0.9737656 1.0314903 1.0557759 1.0927912 1.1148335 1.1411358 1.1498871 1.1882868 1.2056009 1.2123538 1.2306385 1.2689600 1.2829235 1.3118522 1.3265254 1.3981567 1.5039904 1.5402176 1.5526871 1.6110064 1.6427629 1.6714821 1.7301319 1.7381475 1.8023767 1.8711269 1.9036619 1.9552410 1.9721663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.24000 0.32000 421 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842393 -3.3808313 -3.3801526 -3.3762512 -3.3761031 -2.0033523 -2.0033302 -2.0031917 -2.0031650 -2.0029850 -2.0029457 -2.0023030 -2.0022815 -2.0021713 -2.0020781 -1.4539299 -0.4215696 -0.3791298 -0.3707300 -0.2225005 -0.2033302 0.2198919 0.2214340 0.3221494 0.3286393 0.3441942 0.3585401 0.3995756 0.4074625 0.4287194 0.4546647 0.4637085 0.4703171 0.5326142 0.5551299 0.6000942 0.6097538 0.7859870 0.8545993 0.8840648 0.9287355 0.9777512 1.0238422 1.0581823 1.0962669 1.1156943 1.1439511 1.1589685 1.1954455 1.2041587 1.2095494 1.2295675 1.2769103 1.2848758 1.3063836 1.3204335 1.4111979 1.4984872 1.5319600 1.5543886 1.6208136 1.6338577 1.6976206 1.7362356 1.7486081 1.8056702 1.8763851 1.8948977 1.9330546 1.9530746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.26000 0.32000 422 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851157 -3.3842585 -3.3808145 -3.3799691 -3.3762691 -3.3760848 -2.0033685 -2.0033307 -2.0031889 -2.0031706 -2.0029916 -2.0029422 -2.0023191 -2.0023012 -2.0021735 -2.0020819 -1.4537715 -0.4183672 -0.3831616 -0.3707584 -0.2223495 -0.2023112 0.2177074 0.2238513 0.3204097 0.3284432 0.3441644 0.3598312 0.3979830 0.4075745 0.4263548 0.4553254 0.4639924 0.4727564 0.5292789 0.5481398 0.5923026 0.6073814 0.7955134 0.8589555 0.8837237 0.9387149 0.9792311 1.0147864 1.0574433 1.0978096 1.1221770 1.1490707 1.1670887 1.1971835 1.2047115 1.2087447 1.2237654 1.2816586 1.2876896 1.2994322 1.3254972 1.4174669 1.4860222 1.5256556 1.5573214 1.6277671 1.6384005 1.7140250 1.7478789 1.7609691 1.8122109 1.8746887 1.8822406 1.9184490 1.9355884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.28000 0.32000 423 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852661 -3.3842743 -3.3808011 -3.3798236 -3.3762828 -3.3760705 -2.0033892 -2.0033266 -2.0031953 -2.0031684 -2.0029875 -2.0029511 -2.0023214 -2.0023119 -2.0021705 -2.0020755 -1.4536464 -0.4148967 -0.3872517 -0.3708314 -0.2223034 -0.2014418 0.2157740 0.2265125 0.3187236 0.3284559 0.3436871 0.3608390 0.3967278 0.4080883 0.4242026 0.4562826 0.4637267 0.4745113 0.5269801 0.5434279 0.5845253 0.6054232 0.8049405 0.8635828 0.8854808 0.9435806 0.9795817 1.0041848 1.0602539 1.0992348 1.1305429 1.1536922 1.1699899 1.1961453 1.2048966 1.2125338 1.2154775 1.2751749 1.2908903 1.3069207 1.3342703 1.4143944 1.4719587 1.5244026 1.5581902 1.6302632 1.6539070 1.7221765 1.7666546 1.7679593 1.8204178 1.8600378 1.8726337 1.9160540 1.9238951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.30000 0.32000 424 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853754 -3.3842855 -3.3807916 -3.3797172 -3.3762928 -3.3760601 -2.0033832 -2.0033304 -2.0031906 -2.0031716 -2.0029913 -2.0029538 -2.0023399 -2.0022918 -2.0021722 -2.0020827 -1.4535560 -0.4113272 -0.3912491 -0.3709119 -0.2223156 -0.2007733 0.2144188 0.2287307 0.3173191 0.3286408 0.3429792 0.3615572 0.3958246 0.4088588 0.4223310 0.4575067 0.4629952 0.4755424 0.5253542 0.5412121 0.5775584 0.6039711 0.8130391 0.8676838 0.8889003 0.9431471 0.9803486 0.9929538 1.0692974 1.1010377 1.1337133 1.1556201 1.1708830 1.1949716 1.2054753 1.2087597 1.2172349 1.2670040 1.2935254 1.3182778 1.3454570 1.4047251 1.4573670 1.5278659 1.5570714 1.6342905 1.6707346 1.7282238 1.7706744 1.7800837 1.8232300 1.8445284 1.8704093 1.9096394 1.9309809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.32000 0.32000 425 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3842925 -3.3807857 -3.3796533 -3.3762989 -3.3760536 -2.0033777 -2.0033293 -2.0031874 -2.0031698 -2.0029997 -2.0029455 -2.0023549 -2.0022960 -2.0021748 -2.0020827 -1.4535014 -0.4080742 -0.3947529 -0.3709717 -0.2223432 -0.2003511 0.2136219 0.2301982 0.3163933 0.3288717 0.3423456 0.3619890 0.3952742 0.4096014 0.4209535 0.4588865 0.4619046 0.4760114 0.5242501 0.5408851 0.5724718 0.6030777 0.8185133 0.8708550 0.8921954 0.9407567 0.9810774 0.9840933 1.0815231 1.1039156 1.1255298 1.1569006 1.1766059 1.1926781 1.1976288 1.2121667 1.2208444 1.2609546 1.2950816 1.3283307 1.3562067 1.3941999 1.4447495 1.5324251 1.5551509 1.6375221 1.6886236 1.7266294 1.7733291 1.7873370 1.8152179 1.8357255 1.8778948 1.9036070 1.9484595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 745.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.34000 0.32000 426 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854631 -3.3842944 -3.3807834 -3.3796315 -3.3763011 -3.3760510 -2.0033707 -2.0033175 -2.0031809 -2.0031742 -2.0029958 -2.0029408 -2.0023526 -2.0022839 -2.0021729 -2.0020840 -1.4534831 -0.4064721 -0.3964373 -0.3709936 -0.2223559 -0.2002066 0.2133609 0.2307122 0.3160703 0.3289786 0.3420900 0.3621346 0.3950954 0.4099242 0.4204245 0.4599669 0.4609241 0.4761357 0.5238454 0.5410515 0.5705442 0.6027767 0.8204397 0.8721664 0.8934968 0.9396514 0.9798164 0.9821592 1.0881602 1.1103596 1.1140578 1.1578062 1.1844936 1.1859952 1.1955030 1.2136084 1.2226640 1.2586233 1.2956917 1.3328358 1.3610975 1.3894263 1.4393280 1.5345466 1.5541192 1.6386639 1.7007986 1.7195311 1.7756599 1.7914575 1.8085133 1.8324831 1.8847217 1.8994633 1.9666206 1.9804562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.32000 427 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841360 -3.3838193 -3.3811988 -3.3808851 -3.3765027 -3.3758698 -2.0033224 -2.0032574 -2.0031916 -2.0031631 -2.0031472 -2.0030682 -2.0023350 -2.0022692 -2.0021855 -2.0021165 -1.4575735 -0.4153400 -0.3861886 -0.3533671 -0.2523117 -0.2007134 0.2403441 0.2656339 0.3123763 0.3142654 0.3237881 0.3579060 0.3827804 0.4448775 0.4636448 0.4676230 0.4694145 0.4749391 0.5690314 0.6030784 0.6625745 0.6715042 0.7583234 0.8311493 0.8730660 0.9199202 0.9340249 0.9497627 1.0126638 1.0628980 1.0858713 1.0998846 1.1168456 1.1327819 1.1483125 1.2013322 1.2532525 1.2640913 1.2817980 1.2855935 1.3044223 1.3260095 1.4171269 1.4971152 1.5388404 1.6052805 1.6775516 1.6841300 1.7414554 1.8036113 1.8347821 1.8599469 1.9235886 1.9530128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.32000 428 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843871 -3.3837946 -3.3812195 -3.3806328 -3.3765279 -3.3758456 -2.0033038 -2.0032472 -2.0031898 -2.0031562 -2.0031484 -2.0030651 -2.0023236 -2.0022751 -2.0021832 -2.0021184 -1.4578191 -0.4111237 -0.3879072 -0.3547085 -0.2561488 -0.1985788 0.2404610 0.2671947 0.3128145 0.3141003 0.3227824 0.3612237 0.3792252 0.4457297 0.4641576 0.4708838 0.4734546 0.4770255 0.5724953 0.5959026 0.6648294 0.6728617 0.7566459 0.8326218 0.8713278 0.9067303 0.9430750 0.9561348 1.0215964 1.0570377 1.0711399 1.0952306 1.1124482 1.1423462 1.1569613 1.1958773 1.2548389 1.2615292 1.2747407 1.2843644 1.2992566 1.3335977 1.4026050 1.4927490 1.5477567 1.6061839 1.6837491 1.6896546 1.7348200 1.7933675 1.8356113 1.8535873 1.9011116 1.9481477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.32000 429 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846086 -3.3837727 -3.3812387 -3.3804119 -3.3765504 -3.3758247 -2.0033009 -2.0032443 -2.0031921 -2.0031634 -2.0031576 -2.0030729 -2.0023331 -2.0022738 -2.0021861 -2.0021190 -1.4580353 -0.4066581 -0.3893770 -0.3566808 -0.2596209 -0.1965596 0.2391182 0.2695524 0.3128859 0.3142813 0.3222363 0.3648704 0.3759332 0.4467714 0.4641528 0.4738932 0.4759231 0.4801491 0.5771813 0.5880532 0.6671841 0.6713060 0.7551483 0.8364110 0.8666572 0.8997898 0.9520227 0.9624904 1.0222926 1.0457563 1.0700899 1.0917060 1.1061666 1.1512826 1.1689326 1.1895822 1.2452634 1.2597591 1.2725041 1.2841077 1.2975057 1.3432016 1.3916968 1.4845216 1.5500176 1.6083166 1.6822334 1.7019776 1.7339602 1.7834266 1.8319626 1.8492962 1.8786218 1.9490537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.76000 0.32000 430 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847945 -3.3837538 -3.3812558 -3.3802255 -3.3765690 -3.3758072 -2.0032907 -2.0032413 -2.0032015 -2.0031633 -2.0031536 -2.0030741 -2.0023349 -2.0022654 -2.0021862 -2.0021270 -1.4582180 -0.4021695 -0.3904384 -0.3592486 -0.2626058 -0.1947566 0.2371544 0.2720064 0.3128980 0.3143205 0.3222718 0.3685125 0.3729995 0.4481288 0.4636999 0.4765280 0.4775058 0.4834085 0.5790217 0.5842791 0.6664422 0.6697758 0.7546880 0.8411760 0.8590344 0.9001098 0.9598349 0.9678821 1.0124782 1.0358117 1.0745214 1.0918098 1.1071090 1.1566802 1.1746134 1.1873127 1.2325874 1.2564841 1.2734896 1.2847815 1.2969999 1.3498667 1.3898789 1.4739441 1.5472331 1.6105881 1.6799177 1.7055478 1.7454434 1.7741426 1.8219289 1.8403545 1.8735272 1.9501390 1.9922426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1023.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.78000 0.32000 431 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849422 -3.3837380 -3.3812690 -3.3800769 -3.3765836 -3.3757930 -2.0032690 -2.0032372 -2.0031913 -2.0031554 -2.0031486 -2.0030780 -2.0023283 -2.0022471 -2.0021901 -2.0021171 -1.4583639 -0.3982110 -0.3906640 -0.3623074 -0.2650087 -0.1932573 0.2351980 0.2740706 0.3128806 0.3141402 0.3228583 0.3703585 0.3719527 0.4498001 0.4629042 0.4786827 0.4788822 0.4859317 0.5722825 0.5908792 0.6590147 0.6723007 0.7554471 0.8397459 0.8583468 0.9042720 0.9655543 0.9679667 1.0030088 1.0290124 1.0744981 1.0943539 1.1182358 1.1564647 1.1716889 1.1929113 1.2209928 1.2520067 1.2742070 1.2866642 1.2968859 1.3489476 1.4016967 1.4631259 1.5402467 1.6125844 1.6784423 1.7007026 1.7588543 1.7711413 1.8061498 1.8343785 1.8813288 1.9466943 1.9798090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.32000 432 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850496 -3.3837268 -3.3812789 -3.3799695 -3.3765940 -3.3757830 -2.0032757 -2.0032377 -2.0032005 -2.0031611 -2.0031404 -2.0030822 -2.0023274 -2.0022566 -2.0021894 -2.0021206 -1.4584701 -0.3959878 -0.3890978 -0.3656178 -0.2667634 -0.1921333 0.2336135 0.2755469 0.3128315 0.3138468 0.3237268 0.3684762 0.3745010 0.4516285 0.4618866 0.4801102 0.4802986 0.4874844 0.5665643 0.5985230 0.6502405 0.6745219 0.7569010 0.8325828 0.8652626 0.9104344 0.9582406 0.9695379 0.9996923 1.0261743 1.0752121 1.0947911 1.1323425 1.1505934 1.1727822 1.1964138 1.2106228 1.2478150 1.2744647 1.2884268 1.2969077 1.3445801 1.4204352 1.4542134 1.5298597 1.6141745 1.6779618 1.6922536 1.7565706 1.7833664 1.7923451 1.8362541 1.8906989 1.9366336 1.9733703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.32000 433 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851147 -3.3837197 -3.3812847 -3.3799050 -3.3766007 -3.3757768 -2.0032691 -2.0032365 -2.0031919 -2.0031672 -2.0031413 -2.0030651 -2.0023139 -2.0022738 -2.0021776 -2.0021259 -1.4585347 -0.3954703 -0.3863405 -0.3686078 -0.2678296 -0.1914373 0.2325993 0.2764110 0.3127957 0.3135823 0.3244754 0.3672239 0.3761707 0.4532511 0.4608728 0.4810723 0.4812826 0.4881751 0.5628587 0.6056585 0.6421025 0.6760615 0.7582582 0.8269488 0.8718158 0.9183265 0.9446308 0.9722455 0.9971144 1.0274297 1.0791618 1.0926090 1.1335339 1.1561927 1.1754092 1.1948243 1.2034204 1.2449122 1.2745925 1.2897697 1.2969617 1.3410542 1.4366612 1.4501479 1.5184027 1.6157642 1.6777668 1.6846700 1.7536073 1.7830590 1.7925603 1.8441674 1.8957944 1.9270545 1.9696280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.84000 0.32000 434 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851354 -3.3837172 -3.3812860 -3.3798825 -3.3766026 -3.3757742 -2.0032433 -2.0032324 -2.0031777 -2.0031549 -2.0031328 -2.0030467 -2.0023123 -2.0022737 -2.0021736 -2.0021168 -1.4585563 -0.3954194 -0.3849311 -0.3699735 -0.2681867 -0.1912013 0.2322520 0.2766986 0.3127878 0.3134743 0.3247691 0.3667914 0.3767491 0.4539735 0.4603830 0.4814564 0.4816245 0.4883375 0.5615812 0.6090876 0.6382892 0.6766164 0.7588131 0.8249013 0.8744421 0.9252562 0.9352661 0.9733246 0.9956795 1.0285716 1.0836595 1.0891039 1.1309053 1.1625990 1.1778194 1.1903389 1.2019739 1.2441123 1.2747324 1.2903600 1.2973453 1.3397846 1.4405986 1.4526196 1.5124542 1.6165341 1.6772227 1.6822535 1.7529170 1.7803606 1.7947856 1.8494520 1.8957308 1.9244651 1.9680112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.00000 0.34000 435 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837539 -3.3836806 -3.3813429 -3.3812704 -3.3764452 -3.3759248 -2.0033305 -2.0032802 -2.0031918 -2.0031626 -2.0031334 -2.0030385 -2.0023287 -2.0022577 -2.0021919 -2.0021036 -1.4570301 -0.4225908 -0.3826205 -0.3522518 -0.2443146 -0.2045721 0.2350599 0.2635235 0.3126346 0.3161844 0.3267943 0.3525167 0.3903547 0.4427120 0.4603612 0.4605666 0.4615155 0.4719346 0.5673231 0.6130000 0.6548465 0.6669093 0.7576204 0.8293018 0.8828172 0.9141529 0.9395620 0.9456384 0.9960182 1.0799594 1.0917256 1.0999224 1.1228333 1.1516757 1.1522665 1.2097171 1.2388457 1.2637878 1.2896835 1.2899213 1.3198431 1.3333959 1.4464772 1.4917800 1.5047407 1.5978992 1.6609281 1.6874062 1.7556473 1.8271184 1.8304444 1.8759330 1.9353075 1.9755148 1.9839429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.02000 0.34000 436 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837542 -3.3833988 -3.3816262 -3.3812735 -3.3764138 -3.3759556 -2.0033352 -2.0032921 -2.0031936 -2.0031719 -2.0031163 -2.0030378 -2.0023135 -2.0022659 -2.0021998 -2.0021058 -1.4567601 -0.4256424 -0.3807540 -0.3521549 -0.2406306 -0.2063416 0.2309603 0.2629395 0.3135606 0.3175521 0.3284772 0.3502982 0.3943140 0.4412171 0.4564949 0.4572490 0.4598623 0.4699695 0.5673623 0.6160935 0.6507791 0.6644943 0.7560783 0.8291634 0.8919357 0.9057894 0.9372732 0.9580046 0.9909524 1.0750924 1.0874965 1.1035733 1.1273811 1.1597418 1.1643406 1.2128846 1.2301200 1.2627684 1.2908908 1.2923955 1.3182451 1.3527930 1.4552031 1.4778894 1.5075891 1.5950738 1.6538758 1.6937429 1.7561191 1.8187299 1.8422433 1.8820503 1.9158445 1.9705465 1.9901117 1.9997158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.04000 0.34000 437 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837860 -3.3830707 -3.3819569 -3.3812453 -3.3763801 -3.3759869 -2.0033184 -2.0032940 -2.0031934 -2.0031732 -2.0030898 -2.0030323 -2.0023143 -2.0022652 -2.0021747 -2.0020967 -1.4564793 -0.4281357 -0.3789365 -0.3526092 -0.2371734 -0.2077684 0.2266643 0.2613642 0.3153579 0.3192906 0.3300763 0.3486521 0.3982006 0.4383105 0.4538751 0.4542583 0.4581688 0.4678154 0.5681377 0.6168837 0.6456989 0.6618036 0.7538395 0.8313552 0.8982297 0.9005262 0.9349214 0.9685510 0.9916983 1.0599778 1.0958575 1.1102868 1.1244554 1.1701651 1.1788691 1.2155383 1.2215700 1.2611852 1.2914684 1.2957611 1.3190423 1.3718123 1.4542548 1.4638577 1.5195792 1.5928433 1.6466375 1.7047437 1.7507385 1.8050578 1.8492258 1.8892803 1.8928356 1.9662957 1.9921482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 888.926 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.06000 0.34000 438 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838210 -3.3827313 -3.3822993 -3.3812145 -3.3763460 -3.3760193 -2.0033221 -2.0032998 -2.0031960 -2.0031677 -2.0030662 -2.0030274 -2.0023173 -2.0022695 -2.0021713 -2.0020960 -1.4561927 -0.4300351 -0.3772342 -0.3535744 -0.2340952 -0.2087383 0.2226658 0.2585367 0.3179534 0.3213591 0.3314967 0.3475492 0.4018317 0.4340260 0.4516442 0.4528642 0.4562517 0.4656738 0.5690984 0.6155786 0.6405251 0.6578629 0.7514577 0.8361416 0.8937558 0.9014500 0.9396495 0.9713317 0.9970328 1.0542205 1.1048745 1.1124439 1.1250511 1.1781095 1.1903390 1.2152605 1.2177175 1.2592119 1.2919386 1.2990332 1.3217213 1.3870255 1.4420213 1.4632107 1.5339122 1.5932541 1.6393493 1.7177878 1.7388151 1.7878286 1.8483844 1.8655577 1.9062207 1.9622801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.08000 0.34000 439 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838566 -3.3826483 -3.3823859 -3.3811827 -3.3763116 -3.3760521 -2.0033220 -2.0033088 -2.0031913 -2.0031673 -2.0030591 -2.0030270 -2.0022947 -2.0022730 -2.0021649 -2.0020929 -1.4559049 -0.4313164 -0.3757049 -0.3550120 -0.2315107 -0.2091749 0.2192987 0.2546277 0.3207655 0.3238274 0.3327087 0.3469857 0.4049583 0.4290790 0.4499030 0.4521436 0.4545070 0.4638398 0.5694766 0.6128183 0.6358129 0.6520653 0.7497708 0.8427937 0.8919919 0.8960956 0.9474814 0.9710374 1.0035633 1.0594343 1.1065021 1.1158829 1.1319427 1.1826499 1.1935435 1.2151361 1.2196960 1.2564021 1.2920098 1.3019481 1.3254665 1.3962903 1.4309675 1.4723054 1.5454648 1.5983338 1.6330484 1.7181093 1.7327008 1.7688159 1.8369007 1.8535052 1.9135182 1.9683832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.10000 0.34000 440 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838921 -3.3829973 -3.3820407 -3.3811510 -3.3762771 -3.3760847 -2.0033256 -2.0033127 -2.0031953 -2.0031509 -2.0030440 -2.0030256 -2.0022909 -2.0022780 -2.0021667 -2.0020996 -1.4556206 -0.4319676 -0.3743939 -0.3568860 -0.2294649 -0.2090713 0.2167813 0.2499986 0.3230510 0.3266505 0.3338065 0.3470058 0.4072857 0.4240543 0.4488862 0.4505040 0.4540204 0.4625948 0.5684220 0.6094997 0.6314350 0.6446595 0.7494199 0.8502368 0.8862645 0.8952734 0.9473607 0.9779639 1.0123903 1.0703674 1.1012465 1.1256109 1.1383647 1.1826090 1.1947703 1.2171249 1.2212349 1.2529900 1.2914947 1.3034425 1.3293809 1.4044527 1.4210865 1.4909026 1.5521232 1.6052921 1.6320248 1.6948716 1.7404203 1.7514493 1.8216192 1.8500638 1.9136651 1.9825144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.12000 0.34000 441 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839273 -3.3833420 -3.3817016 -3.3811201 -3.3762434 -3.3761181 -2.0033334 -2.0033204 -2.0031971 -2.0031523 -2.0030366 -2.0030237 -2.0022914 -2.0022852 -2.0021758 -2.0021039 -1.4553442 -0.4319875 -0.3733307 -0.3591634 -0.2279166 -0.2085073 0.2152443 0.2450242 0.3245567 0.3290773 0.3351433 0.3476465 0.4085897 0.4192972 0.4465829 0.4505890 0.4541189 0.4620876 0.5654034 0.6058410 0.6269530 0.6369025 0.7505813 0.8576000 0.8774565 0.8990585 0.9431178 0.9907134 1.0237689 1.0797256 1.0991540 1.1330558 1.1423549 1.1820692 1.1973030 1.2169578 1.2208078 1.2501496 1.2898777 1.3040219 1.3345415 1.4039667 1.4237592 1.5135785 1.5556505 1.6060071 1.6421030 1.6699194 1.7240954 1.7538535 1.8101508 1.8492594 1.9120006 1.9936683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.14000 0.34000 442 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839611 -3.3836756 -3.3813737 -3.3810898 -3.3762102 -3.3761498 -2.0033355 -2.0033197 -2.0031945 -2.0031647 -2.0030171 -2.0030106 -2.0022926 -2.0022865 -2.0021869 -2.0020865 -1.4550798 -0.4313854 -0.3725257 -0.3618139 -0.2267642 -0.2076214 0.2147415 0.2400202 0.3252760 0.3303559 0.3370362 0.3488853 0.4087964 0.4151031 0.4434336 0.4525639 0.4542160 0.4623053 0.5606214 0.6005727 0.6225471 0.6303454 0.7531337 0.8611655 0.8737373 0.9014190 0.9427260 1.0045374 1.0355462 1.0807279 1.1064851 1.1317412 1.1498956 1.1800610 1.2016003 1.2145953 1.2195559 1.2496689 1.2875191 1.3044834 1.3424836 1.3908512 1.4425367 1.5339186 1.5581948 1.6061703 1.6392372 1.6652146 1.7032879 1.7560093 1.8031999 1.8511579 1.9110697 1.9961884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.16000 0.34000 443 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839935 -3.3839930 -3.3810617 -3.3810612 -3.3761797 -3.3761792 -2.0033404 -2.0033219 -2.0031986 -2.0031684 -2.0030061 -2.0029990 -2.0022898 -2.0022788 -2.0021709 -2.0020875 -1.4548313 -0.4301811 -0.3719717 -0.3648086 -0.2259028 -0.2065555 0.2152515 0.2352331 0.3252391 0.3306128 0.3391593 0.3505484 0.4077976 0.4119225 0.4402341 0.4542575 0.4555650 0.4630753 0.5548058 0.5924763 0.6191993 0.6250911 0.7569299 0.8566133 0.8809108 0.9007161 0.9479001 1.0184375 1.0430909 1.0803940 1.1180327 1.1263019 1.1577604 1.1729862 1.2064015 1.2153393 1.2184203 1.2513063 1.2848808 1.3056980 1.3528195 1.3760219 1.4641444 1.5442402 1.5585292 1.6154830 1.6204108 1.6725142 1.6946668 1.7529415 1.7997850 1.8557743 1.9110957 1.9912824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.18000 0.34000 444 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842897 -3.3840238 -3.3810347 -3.3807709 -3.3762080 -3.3761498 -2.0033356 -2.0033237 -2.0031975 -2.0031564 -2.0029972 -2.0029850 -2.0022965 -2.0022800 -2.0021736 -2.0020872 -1.4546021 -0.4284057 -0.3716455 -0.3681158 -0.2252611 -0.2054141 0.2166744 0.2308541 0.3245809 0.3302389 0.3410844 0.3523791 0.4055655 0.4101602 0.4371682 0.4544326 0.4588570 0.4643201 0.5487455 0.5825259 0.6163910 0.6204795 0.7619573 0.8523229 0.8892558 0.9007185 0.9560235 1.0316650 1.0420176 1.0854775 1.1203790 1.1301983 1.1541335 1.1745832 1.2066912 1.2164607 1.2224509 1.2544008 1.2829438 1.3075219 1.3535149 1.3722848 1.4843359 1.5437656 1.5527310 1.6079050 1.6381246 1.6589126 1.7120642 1.7466662 1.7982682 1.8624448 1.9106616 1.9810212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.20000 0.34000 445 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845609 -3.3840518 -3.3810103 -3.3805065 -3.3762335 -3.3761233 -2.0033400 -2.0033272 -2.0031970 -2.0031620 -2.0029978 -2.0029844 -2.0023049 -2.0022873 -2.0021713 -2.0020946 -1.4543951 -0.4261000 -0.3717953 -0.3714186 -0.2248049 -0.2042606 0.2188014 0.2270588 0.3234395 0.3295222 0.3425940 0.3541365 0.4029668 0.4092644 0.4343162 0.4547704 0.4616017 0.4662612 0.5430838 0.5723378 0.6121815 0.6168813 0.7683048 0.8507128 0.8899459 0.9093978 0.9643661 1.0339216 1.0437575 1.0925441 1.1167235 1.1360000 1.1505102 1.1833216 1.2050104 1.2138063 1.2290191 1.2589349 1.2820442 1.3093045 1.3376408 1.3862064 1.4972983 1.5362418 1.5448293 1.6094424 1.6386377 1.6713292 1.7323677 1.7397987 1.7982674 1.8696388 1.9077933 1.9653227 1.9795423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.22000 0.34000 446 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848028 -3.3840763 -3.3809889 -3.3802706 -3.3762561 -3.3761000 -2.0033483 -2.0033280 -2.0031972 -2.0031670 -2.0029878 -2.0029615 -2.0022936 -2.0022839 -2.0021687 -2.0020834 -1.4542131 -0.4233171 -0.3755601 -0.3714928 -0.2245156 -0.2031364 0.2209641 0.2243700 0.3219031 0.3287676 0.3435515 0.3557089 0.4005871 0.4088392 0.4316892 0.4553213 0.4631622 0.4689556 0.5383144 0.5630097 0.6059283 0.6143111 0.7760078 0.8518258 0.8877336 0.9214948 0.9712115 1.0254704 1.0494890 1.0983624 1.1140096 1.1365940 1.1587293 1.1918209 1.2029589 1.2108420 1.2317606 1.2656799 1.2828735 1.3101310 1.3225714 1.4007902 1.4949718 1.5272978 1.5443350 1.6196562 1.6284690 1.6982996 1.7362256 1.7509487 1.8007253 1.8759830 1.9009383 1.9440305 1.9581742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.24000 0.34000 447 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850094 -3.3840976 -3.3809703 -3.3800696 -3.3762760 -3.3760794 -2.0033618 -2.0033320 -2.0031993 -2.0031734 -2.0029977 -2.0029544 -2.0023168 -2.0023003 -2.0021771 -2.0020844 -1.4540581 -0.4201249 -0.3795903 -0.3715902 -0.2243723 -0.2020813 0.2202168 0.2254890 0.3200710 0.3282549 0.3438680 0.3570609 0.3985755 0.4088365 0.4292643 0.4560772 0.4638537 0.4716233 0.5347347 0.5552696 0.5984530 0.6121046 0.7848623 0.8549487 0.8861623 0.9321320 0.9753255 1.0174309 1.0493159 1.1025173 1.1154796 1.1408111 1.1677949 1.1957930 1.2025759 1.2085526 1.2294490 1.2742781 1.2846149 1.3022789 1.3196775 1.4105359 1.4825008 1.5191610 1.5497580 1.6232848 1.6345557 1.7139546 1.7461251 1.7646035 1.8071961 1.8786245 1.8885129 1.9246733 1.9393688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 939.834 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.26000 0.34000 448 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851795 -3.3841150 -3.3809550 -3.3799047 -3.3762917 -3.3760631 -2.0033787 -2.0033318 -2.0031941 -2.0031727 -2.0030099 -2.0029537 -2.0023269 -2.0023113 -2.0021794 -2.0020849 -1.4539320 -0.4166133 -0.3837452 -0.3717321 -0.2243405 -0.2011419 0.2183484 0.2283031 0.3181428 0.3281245 0.3435626 0.3581950 0.3969467 0.4092401 0.4270122 0.4570087 0.4639960 0.4736676 0.5323280 0.5497527 0.5903971 0.6101922 0.7943339 0.8588134 0.8862334 0.9386161 0.9767541 1.0086908 1.0505119 1.1041220 1.1227196 1.1469130 1.1720338 1.1941672 1.2037312 1.2108726 1.2226103 1.2789282 1.2861811 1.2985996 1.3248483 1.4109447 1.4690402 1.5153875 1.5539034 1.6256398 1.6489192 1.7192982 1.7659692 1.7720410 1.8175007 1.8673887 1.8780099 1.9167568 1.9255758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.34000 449 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853100 -3.3841283 -3.3809437 -3.3797779 -3.3763038 -3.3760511 -2.0033737 -2.0033394 -2.0031975 -2.0031777 -2.0029983 -2.0029587 -2.0023417 -2.0022947 -2.0021747 -2.0020861 -1.4538363 -0.4129179 -0.3879056 -0.3718783 -0.2243755 -0.2003723 0.2168893 0.2309209 0.3163763 0.3283608 0.3427952 0.3590853 0.3957149 0.4099682 0.4249596 0.4580809 0.4637049 0.4749451 0.5306658 0.5469907 0.5824534 0.6086565 0.8035118 0.8619857 0.8884043 0.9399377 0.9775099 0.9973995 1.0593888 1.1050256 1.1292875 1.1526832 1.1693882 1.1923322 1.2060276 1.2121131 1.2176674 1.2723973 1.2899413 1.3069552 1.3330764 1.4025533 1.4552553 1.5179024 1.5552222 1.6322606 1.6622890 1.7259099 1.7735269 1.7794201 1.8260357 1.8487780 1.8751439 1.9108671 1.9276878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.34000 450 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853975 -3.3841369 -3.3809359 -3.3796924 -3.3763114 -3.3760425 -2.0033664 -2.0033240 -2.0031909 -2.0031692 -2.0030038 -2.0029504 -2.0023376 -2.0022943 -2.0021770 -2.0020833 -1.4537718 -0.4093117 -0.3918130 -0.3719950 -0.2244308 -0.1998240 0.2159323 0.2328954 0.3150340 0.3288048 0.3418824 0.3597052 0.3948842 0.4108252 0.4232483 0.4592113 0.4630908 0.4755776 0.5293764 0.5468593 0.5755523 0.6075837 0.8110739 0.8637790 0.8917988 0.9384982 0.9782913 0.9862649 1.0742302 1.1059459 1.1280833 1.1535741 1.1712284 1.1908181 1.2018397 1.2106160 1.2220925 1.2655975 1.2926007 1.3176883 1.3427422 1.3909080 1.4419719 1.5234064 1.5546651 1.6385564 1.6776978 1.7296169 1.7714355 1.7850000 1.8232079 1.8371981 1.8809372 1.9064881 1.9428875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.32000 0.34000 451 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3841415 -3.3809316 -3.3796502 -3.3763160 -3.3760380 -2.0033749 -2.0033171 -2.0031866 -2.0031772 -2.0030029 -2.0029435 -2.0023527 -2.0022974 -2.0021774 -2.0020863 -1.4537394 -0.4065832 -0.3946896 -0.3720594 -0.2244690 -0.1995386 0.2154620 0.2339543 0.3143109 0.3291677 0.3412471 0.3600225 0.3944631 0.4114475 0.4222045 0.4601743 0.4623790 0.4757991 0.5285993 0.5478702 0.5711609 0.6070314 0.8154571 0.8644898 0.8942588 0.9374488 0.9767233 0.9810874 1.0898236 1.1076024 1.1167450 1.1529122 1.1798772 1.1887040 1.1928976 1.2124720 1.2255020 1.2613909 1.2938669 1.3255001 1.3500500 1.3820292 1.4328563 1.5274853 1.5536833 1.6415347 1.6961854 1.7199557 1.7729993 1.7887067 1.8140007 1.8314089 1.8917770 1.9020050 1.9662633 1.9933150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.34000 452 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836833 -3.3813369 -3.3810093 -3.3764745 -3.3758969 -2.0033290 -2.0032731 -2.0031914 -2.0031630 -2.0031390 -2.0030381 -2.0023295 -2.0022740 -2.0021929 -2.0021111 -1.4572845 -0.4190314 -0.3844655 -0.3529366 -0.2480601 -0.2025875 0.2382779 0.2638770 0.3122796 0.3152366 0.3251443 0.3553173 0.3864561 0.4434722 0.4620551 0.4642416 0.4654663 0.4736664 0.5683723 0.6077212 0.6575540 0.6693080 0.7583108 0.8308376 0.8762621 0.9217749 0.9256214 0.9506232 1.0051598 1.0733232 1.0885021 1.1075204 1.1163857 1.1411654 1.1543113 1.2056825 1.2468474 1.2641728 1.2871444 1.2875617 1.3152634 1.3246285 1.4323946 1.4920255 1.5162227 1.6001652 1.6695217 1.6862697 1.7503167 1.8185171 1.8314946 1.8703307 1.9353739 1.9654183 1.9979169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.70000 0.34000 453 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842805 -3.3836578 -3.3813593 -3.3807426 -3.3765011 -3.3758715 -2.0033269 -2.0032659 -2.0031930 -2.0031600 -2.0031393 -2.0030412 -2.0023222 -2.0022802 -2.0021896 -2.0021149 -1.4575189 -0.4150326 -0.3862157 -0.3542372 -0.2517040 -0.2005162 0.2399318 0.2649013 0.3121529 0.3146522 0.3236801 0.3586280 0.3827208 0.4440924 0.4628098 0.4675866 0.4700925 0.4753467 0.5706961 0.6007042 0.6595487 0.6707101 0.7582367 0.8334027 0.8723277 0.9083790 0.9331320 0.9574515 1.0157008 1.0670562 1.0803452 1.0935383 1.1225553 1.1431339 1.1603654 1.2005469 1.2531516 1.2633824 1.2806320 1.2860211 1.3038303 1.3313696 1.4170113 1.4873597 1.5267551 1.6022362 1.6814271 1.6883033 1.7427112 1.8086672 1.8336538 1.8635760 1.9163174 1.9573648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.34000 454 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845179 -3.3836346 -3.3813799 -3.3805050 -3.3765245 -3.3758488 -2.0033013 -2.0032496 -2.0031935 -2.0031624 -2.0031489 -2.0030655 -2.0023296 -2.0022768 -2.0021828 -2.0021173 -1.4577288 -0.4106885 -0.3877934 -0.3561622 -0.2550944 -0.1984810 0.2398992 0.2669064 0.3121025 0.3142371 0.3225877 0.3622652 0.3792284 0.4448943 0.4631053 0.4707616 0.4735941 0.4775811 0.5743200 0.5926834 0.6615129 0.6699081 0.7578106 0.8375738 0.8675637 0.8977806 0.9435566 0.9640959 1.0216450 1.0579459 1.0751146 1.0866957 1.1152665 1.1564721 1.1684517 1.1945991 1.2551663 1.2599836 1.2727449 1.2851318 1.2994508 1.3411174 1.4035544 1.4794612 1.5324065 1.6049237 1.6863052 1.6998880 1.7374386 1.7998899 1.8348853 1.8561547 1.8893531 1.9565197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 840.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.34000 455 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847224 -3.3836134 -3.3813988 -3.3803014 -3.3765450 -3.3758297 -2.0033031 -2.0032453 -2.0032034 -2.0031630 -2.0031556 -2.0030739 -2.0023357 -2.0022749 -2.0021879 -2.0021272 -1.4579103 -0.4061389 -0.3891048 -0.3586884 -0.2580994 -0.1965947 0.2387584 0.2694215 0.3119624 0.3139413 0.3220315 0.3659466 0.3760607 0.4460443 0.4629647 0.4736146 0.4755394 0.4805552 0.5787969 0.5848669 0.6636512 0.6663063 0.7577376 0.8434000 0.8588805 0.8949162 0.9543101 0.9701833 1.0158383 1.0484539 1.0783039 1.0848212 1.1108904 1.1645547 1.1766570 1.1893776 1.2447065 1.2585792 1.2711603 1.2849536 1.2981030 1.3509261 1.3954539 1.4691522 1.5335901 1.6080718 1.6844332 1.7119133 1.7411764 1.7916196 1.8314136 1.8475827 1.8705898 1.9571314 1.9899141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.34000 456 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835965 -3.3814138 -3.3801334 -3.3765618 -3.3758136 -2.0032840 -2.0032432 -2.0031999 -2.0031654 -2.0031503 -2.0030700 -2.0023314 -2.0022732 -2.0021844 -2.0021241 -1.4580599 -0.4016326 -0.3899920 -0.3617390 -0.2606118 -0.1949570 0.2372202 0.2718234 0.3114791 0.3139379 0.3220496 0.3692955 0.3733772 0.4475884 0.4624213 0.4760454 0.4768387 0.4832075 0.5758778 0.5861692 0.6598714 0.6661033 0.7584971 0.8438230 0.8552333 0.8973810 0.9635697 0.9738485 1.0047518 1.0412421 1.0758474 1.0912650 1.1156872 1.1654916 1.1774072 1.1923778 1.2316781 1.2562629 1.2722297 1.2856333 1.2980942 1.3542651 1.3998297 1.4582061 1.5307669 1.6112139 1.6815462 1.7121308 1.7565404 1.7862927 1.8154862 1.8404941 1.8708576 1.9550624 1.9748056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.34000 457 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850172 -3.3835831 -3.3814253 -3.3800049 -3.3765736 -3.3758013 -2.0032761 -2.0032393 -2.0031925 -2.0031438 -2.0031359 -2.0030735 -2.0023281 -2.0022484 -2.0021869 -2.0021118 -1.4581747 -0.3977400 -0.3900594 -0.3651450 -0.2625531 -0.1936514 0.2357696 0.2737320 0.3107711 0.3141265 0.3225165 0.3705589 0.3727325 0.4494501 0.4615442 0.4779075 0.4780216 0.4849551 0.5695836 0.5929823 0.6518006 0.6683204 0.7599921 0.8345009 0.8629229 0.9026317 0.9672410 0.9699271 1.0026968 1.0352878 1.0735312 1.0938803 1.1301184 1.1575630 1.1793111 1.1972695 1.2198943 1.2530197 1.2730340 1.2866933 1.2989912 1.3506329 1.4155462 1.4487606 1.5240893 1.6143287 1.6795269 1.7056150 1.7651701 1.7913246 1.7982163 1.8389222 1.8787627 1.9442584 1.9667386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.34000 458 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851040 -3.3835744 -3.3814333 -3.3799188 -3.3765826 -3.3757933 -2.0032714 -2.0032412 -2.0031988 -2.0031581 -2.0031392 -2.0030672 -2.0023223 -2.0022681 -2.0021740 -2.0021221 -1.4582526 -0.3955274 -0.3886137 -0.3685303 -0.2638716 -0.1927441 0.2346854 0.2750065 0.3101425 0.3142908 0.3231345 0.3691622 0.3745629 0.4513617 0.4604690 0.4789450 0.4792780 0.4857659 0.5649633 0.6001271 0.6434063 0.6701002 0.7616647 0.8266382 0.8706061 0.9101806 0.9525921 0.9738518 1.0066555 1.0321336 1.0745081 1.0923537 1.1418775 1.1536787 1.1811496 1.1978841 1.2102834 1.2499513 1.2734232 1.2875962 1.2998332 1.3458899 1.4308848 1.4455246 1.5142809 1.6169074 1.6786393 1.6966277 1.7635609 1.7853764 1.8040769 1.8435692 1.8873582 1.9289550 1.9623286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1564.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.34000 459 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851471 -3.3835695 -3.3814373 -3.3798759 -3.3765871 -3.3757888 -2.0032710 -2.0032390 -2.0031870 -2.0031741 -2.0031471 -2.0030513 -2.0023162 -2.0022804 -2.0021780 -2.0021237 -1.4582919 -0.3949188 -0.3866310 -0.3709879 -0.2645375 -0.1922788 0.2341126 0.2756362 0.3097862 0.3143734 0.3235609 0.3683306 0.3756130 0.4527616 0.4595661 0.4795858 0.4799412 0.4859651 0.5625526 0.6055553 0.6372098 0.6710992 0.7627861 0.8222985 0.8752049 0.9195999 0.9383161 0.9758772 1.0081313 1.0321864 1.0794819 1.0870645 1.1387091 1.1668993 1.1797321 1.1932162 1.2065716 1.2481477 1.2735723 1.2877854 1.3003115 1.3429942 1.4325584 1.4552993 1.5046917 1.6188970 1.6782777 1.6900496 1.7616457 1.7800992 1.8093628 1.8518399 1.8924555 1.9175669 1.9588277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.00000 0.36000 460 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836170 -3.3835392 -3.3814862 -3.3814088 -3.3764144 -3.3759538 -2.0033305 -2.0032849 -2.0031953 -2.0031606 -2.0031107 -2.0030358 -2.0022910 -2.0022684 -2.0021773 -2.0021029 -1.4567777 -0.4256788 -0.3809842 -0.3518822 -0.2409578 -0.2059006 0.2312493 0.2616356 0.3148443 0.3174813 0.3285585 0.3498675 0.3943146 0.4415756 0.4562026 0.4572135 0.4597742 0.4705479 0.5689694 0.6163612 0.6496433 0.6664562 0.7544997 0.8264792 0.8911558 0.9037549 0.9453882 0.9466032 0.9898688 1.0868539 1.0913822 1.0950736 1.1381464 1.1594773 1.1619295 1.2131224 1.2302739 1.2608380 1.2916991 1.2919355 1.3185720 1.3524179 1.4536530 1.4747966 1.5069281 1.5886578 1.6510300 1.6902586 1.7584896 1.8170401 1.8470786 1.8857134 1.9178690 1.9769223 1.9878896 1.9945346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.02000 0.36000 461 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836159 -3.3832507 -3.3817764 -3.3814131 -3.3763822 -3.3759858 -2.0033255 -2.0032970 -2.0031953 -2.0031705 -2.0030921 -2.0030253 -2.0022935 -2.0022687 -2.0021917 -2.0020978 -1.4565324 -0.4283703 -0.3792441 -0.3518153 -0.2378303 -0.2073136 0.2270984 0.2606467 0.3167344 0.3189707 0.3301947 0.3476484 0.3983672 0.4399949 0.4523955 0.4540261 0.4583785 0.4684938 0.5698671 0.6185634 0.6457666 0.6647389 0.7520286 0.8262579 0.8959297 0.9003071 0.9412679 0.9611506 0.9863085 1.0716929 1.0968485 1.1012190 1.1397148 1.1694982 1.1717198 1.2159392 1.2218055 1.2589279 1.2922400 1.2945821 1.3174386 1.3712476 1.4533423 1.4628538 1.5222948 1.5849526 1.6435700 1.6967226 1.7523358 1.8055002 1.8573099 1.8907525 1.8954453 1.9742667 1.9864886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.04000 0.36000 462 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836483 -3.3829168 -3.3821127 -3.3813841 -3.3763479 -3.3760189 -2.0033219 -2.0032992 -2.0031957 -2.0031672 -2.0030705 -2.0030299 -2.0022997 -2.0022694 -2.0021784 -2.0020997 -1.4562802 -0.4304731 -0.3776027 -0.3522964 -0.2350479 -0.2082856 0.2231482 0.2586857 0.3192165 0.3208115 0.3315391 0.3460741 0.4022690 0.4365835 0.4504723 0.4512808 0.4568160 0.4663713 0.5712377 0.6182249 0.6416605 0.6618974 0.7493466 0.8292128 0.8895843 0.9054432 0.9416188 0.9692036 0.9894090 1.0596009 1.1031050 1.1110231 1.1343339 1.1777855 1.1836861 1.2153631 1.2182708 1.2566524 1.2925566 1.2977542 1.3186615 1.3857444 1.4421907 1.4633243 1.5388599 1.5840134 1.6361695 1.7069616 1.7383266 1.7902969 1.8602172 1.8697245 1.9058125 1.9654709 1.9968753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.06000 0.36000 463 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836836 -3.3825736 -3.3824589 -3.3813532 -3.3763138 -3.3760515 -2.0033219 -2.0033079 -2.0031924 -2.0031689 -2.0030691 -2.0030305 -2.0022953 -2.0022744 -2.0021788 -2.0020997 -1.4560253 -0.4319583 -0.3761210 -0.3532911 -0.2327207 -0.2087404 0.2197681 0.2556795 0.3220361 0.3230120 0.3324636 0.3451820 0.4057850 0.4318361 0.4490298 0.4503005 0.4549490 0.4644551 0.5724429 0.6156833 0.6381734 0.6569946 0.7471039 0.8352529 0.8855802 0.9029937 0.9485190 0.9697940 0.9963237 1.0579675 1.1093156 1.1196665 1.1299736 1.1820513 1.1894107 1.2148448 1.2198034 1.2537981 1.2926317 1.3006164 1.3213264 1.3925447 1.4329268 1.4726180 1.5509345 1.5892550 1.6296154 1.7160480 1.7201723 1.7725714 1.8458192 1.8625835 1.9156237 1.9652336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.08000 0.36000 464 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837188 -3.3828078 -3.3822275 -3.3813210 -3.3762788 -3.3760844 -2.0033225 -2.0033074 -2.0031909 -2.0031629 -2.0030467 -2.0030304 -2.0022929 -2.0022776 -2.0021747 -2.0020961 -1.4557720 -0.4328086 -0.3748484 -0.3547650 -0.2308863 -0.2086744 0.2172028 0.2518299 0.3242535 0.3259253 0.3330439 0.3449834 0.4086035 0.4266875 0.4479665 0.4505025 0.4528605 0.4630430 0.5726197 0.6120536 0.6353523 0.6497846 0.7460020 0.8433662 0.8843823 0.8959699 0.9542691 0.9697841 1.0051007 1.0661276 1.1105739 1.1239710 1.1343867 1.1810844 1.1920225 1.2180235 1.2212023 1.2500191 1.2922904 1.3028213 1.3243942 1.3976385 1.4245456 1.4910566 1.5561889 1.5985960 1.6283092 1.6919714 1.7294850 1.7535655 1.8297278 1.8597230 1.9167991 1.9765172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1148.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.10000 0.36000 465 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837539 -3.3831551 -3.3818846 -3.3812899 -3.3762456 -3.3761171 -2.0033328 -2.0033149 -2.0032001 -2.0031522 -2.0030408 -2.0030280 -2.0022918 -2.0022809 -2.0021776 -2.0021081 -1.4555242 -0.4330184 -0.3738194 -0.3566872 -0.2294999 -0.2081677 0.2156028 0.2474492 0.3256869 0.3287749 0.3337183 0.3454243 0.4104247 0.4216499 0.4477652 0.4498702 0.4519210 0.4622990 0.5708924 0.6085361 0.6325518 0.6410816 0.7463653 0.8522791 0.8821065 0.8915384 0.9498270 0.9789274 1.0164140 1.0781195 1.1054153 1.1296281 1.1411251 1.1796854 1.1942791 1.2190070 1.2217037 1.2455917 1.2910871 1.3033331 1.3280139 1.4070867 1.4161516 1.5134809 1.5585661 1.6007986 1.6388948 1.6658773 1.7244180 1.7467213 1.8169333 1.8575699 1.9142984 1.9889424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.12000 0.36000 466 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837881 -3.3834946 -3.3815500 -3.3812589 -3.3762120 -3.3761490 -2.0033315 -2.0033134 -2.0032004 -2.0031523 -2.0030278 -2.0030207 -2.0022916 -2.0022899 -2.0021770 -2.0020921 -1.4552858 -0.4325921 -0.3730494 -0.3590284 -0.2284640 -0.2073515 0.2150381 0.2428556 0.3261981 0.3305915 0.3351796 0.3464427 0.4110817 0.4170513 0.4459543 0.4506559 0.4524113 0.4622318 0.5670087 0.6049927 0.6283736 0.6334446 0.7481295 0.8607816 0.8743597 0.8952370 0.9439995 0.9915384 1.0286703 1.0861085 1.1037737 1.1323462 1.1476567 1.1802562 1.1966422 1.2168881 1.2205147 1.2434339 1.2888776 1.3036813 1.3340429 1.4005544 1.4284757 1.5329291 1.5610969 1.6011669 1.6359564 1.6609321 1.7051972 1.7518191 1.8070447 1.8572268 1.9121434 1.9938523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.14000 0.36000 467 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838211 -3.3838206 -3.3812295 -3.3812290 -3.3761801 -3.3761794 -2.0033375 -2.0033152 -2.0031973 -2.0031522 -2.0030089 -2.0030045 -2.0022913 -2.0022880 -2.0021588 -2.0020890 -1.4550601 -0.4315455 -0.3725356 -0.3617601 -0.2276822 -0.2063561 0.2155010 0.2383251 0.3257999 0.3312193 0.3373057 0.3479354 0.4103068 0.4134877 0.4430703 0.4528381 0.4536721 0.4627196 0.5615607 0.5994856 0.6226930 0.6290797 0.7511047 0.8615756 0.8746164 0.8996189 0.9420822 1.0051034 1.0382832 1.0844340 1.1127982 1.1307064 1.1557343 1.1753374 1.2024111 1.2131956 1.2193134 1.2443614 1.2862605 1.3044029 1.3430138 1.3870808 1.4494477 1.5415745 1.5607220 1.6122222 1.6158421 1.6684115 1.6971882 1.7536901 1.8001189 1.8593591 1.9112038 1.9914548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.16000 0.36000 468 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838522 -3.3812012 -3.3809274 -3.3762093 -3.3761494 -2.0033413 -2.0033134 -2.0031971 -2.0031623 -2.0030058 -2.0029997 -2.0022984 -2.0022840 -2.0021765 -2.0020884 -1.4548504 -0.4299047 -0.3722571 -0.3648537 -0.2270929 -0.2052753 0.2169016 0.2340900 0.3248161 0.3309576 0.3394801 0.3496752 0.4076075 0.4118666 0.4401384 0.4536486 0.4570808 0.4636687 0.5554857 0.5909113 0.6188313 0.6254557 0.7551965 0.8556303 0.8836973 0.9019500 0.9455854 1.0188881 1.0402099 1.0848553 1.1214998 1.1303538 1.1577889 1.1711494 1.2063175 1.2155684 1.2175158 1.2471670 1.2838241 1.3054864 1.3527244 1.3738618 1.4706466 1.5395074 1.5520717 1.6051376 1.6348231 1.6566303 1.7131643 1.7507762 1.7961611 1.8637462 1.9111038 1.9842568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.18000 0.36000 469 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844124 -3.3838814 -3.3811754 -3.3806493 -3.3762366 -3.3761213 -2.0033367 -2.0033146 -2.0031961 -2.0031511 -2.0030025 -2.0029912 -2.0023073 -2.0022885 -2.0021739 -2.0020972 -1.4546593 -0.4277066 -0.3721812 -0.3682749 -0.2266701 -0.2041631 0.2190338 0.2303759 0.3234732 0.3300821 0.3413852 0.3514170 0.4044520 0.4110813 0.4373421 0.4544470 0.4604596 0.4651637 0.5495785 0.5808800 0.6157115 0.6218576 0.7604590 0.8516773 0.8902228 0.9060111 0.9527655 1.0306278 1.0352474 1.0902317 1.1214474 1.1345913 1.1516217 1.1790560 1.2048557 1.2150696 1.2240976 1.2509235 1.2820920 1.3071168 1.3482167 1.3760291 1.4875548 1.5299317 1.5401475 1.6078213 1.6347599 1.6705633 1.7324716 1.7457274 1.7946748 1.8696600 1.9099902 1.9728789 1.9903562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 863.169 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.20000 0.36000 470 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846689 -3.3839074 -3.3811523 -3.3803983 -3.3762609 -3.3760965 -2.0033418 -2.0033282 -2.0032008 -2.0031651 -2.0029948 -2.0029724 -2.0022999 -2.0022838 -2.0021733 -2.0020872 -1.4544891 -0.4249995 -0.3723957 -0.3718536 -0.2264052 -0.2030535 0.2213616 0.2276209 0.3218172 0.3289910 0.3427994 0.3530167 0.4015975 0.4106239 0.4347316 0.4553577 0.4627531 0.4675389 0.5444393 0.5711122 0.6112017 0.6188687 0.7670069 0.8506129 0.8904885 0.9157157 0.9608085 1.0247761 1.0412592 1.0961138 1.1194952 1.1315045 1.1580423 1.1880908 1.2020518 1.2120326 1.2309446 1.2558424 1.2815513 1.3084916 1.3323931 1.3899802 1.4905134 1.5219731 1.5324437 1.6189460 1.6234270 1.6991259 1.7368608 1.7551101 1.7957004 1.8756104 1.9056209 1.9564823 1.9654182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.22000 0.36000 471 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848943 -3.3839302 -3.3811323 -3.3801791 -3.3762820 -3.3760749 -2.0033532 -2.0033288 -2.0032022 -2.0031722 -2.0030012 -2.0029675 -2.0023028 -2.0022958 -2.0021772 -2.0020855 -1.4543420 -0.4218460 -0.3760069 -0.3723864 -0.2262857 -0.2019794 0.2219966 0.2275087 0.3198409 0.3281107 0.3435392 0.3544523 0.3991420 0.4105228 0.4322936 0.4563710 0.4638955 0.4703346 0.5404822 0.5626300 0.6047484 0.6166327 0.7748368 0.8520495 0.8888341 0.9263013 0.9673522 1.0174248 1.0428651 1.1024835 1.1170141 1.1330203 1.1674465 1.1941835 1.2003412 1.2089717 1.2329432 1.2631152 1.2827533 1.3071923 1.3195746 1.4023579 1.4784021 1.5141864 1.5367628 1.6172424 1.6342179 1.7155397 1.7448365 1.7693366 1.8011598 1.8800919 1.8950441 1.9358907 1.9441727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.24000 0.36000 472 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850829 -3.3839497 -3.3811153 -3.3799961 -3.3762998 -3.3760564 -2.0033652 -2.0033308 -2.0031999 -2.0031724 -2.0030216 -2.0029781 -2.0023278 -2.0023140 -2.0021832 -2.0020934 -1.4542194 -0.4183274 -0.3801586 -0.3726152 -0.2262837 -0.2009848 0.2206024 0.2300831 0.3176441 0.3277221 0.3435258 0.3557350 0.3971132 0.4108150 0.4299988 0.4574478 0.4643968 0.4726783 0.5378261 0.5561609 0.5970136 0.6147988 0.7836963 0.8548798 0.8878048 0.9340132 0.9707087 1.0117415 1.0411719 1.1103357 1.1163720 1.1388950 1.1735712 1.1923483 1.2024568 1.2091608 1.2294276 1.2720744 1.2844571 1.2986922 1.3190756 1.4067895 1.4649786 1.5075561 1.5436717 1.6183237 1.6494197 1.7170464 1.7661895 1.7770580 1.8125630 1.8761812 1.8812737 1.9210811 1.9292340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.26000 0.36000 473 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839646 -3.3811019 -3.3798497 -3.3763141 -3.3760425 -2.0033837 -2.0033352 -2.0031985 -2.0031751 -2.0030177 -2.0029555 -2.0023253 -2.0023111 -2.0021844 -2.0020878 -1.4541228 -0.4145578 -0.3844039 -0.3728421 -0.2263561 -0.2001247 0.2191606 0.2330079 0.3154854 0.3278704 0.3428527 0.3568350 0.3955155 0.4114791 0.4278379 0.4585529 0.4644699 0.4742446 0.5361192 0.5524449 0.5887162 0.6132769 0.7930008 0.8574001 0.8886295 0.9370340 0.9719611 1.0023875 1.0473307 1.1135216 1.1213103 1.1467518 1.1715311 1.1895298 1.2041195 1.2134518 1.2226546 1.2757660 1.2850274 1.2989189 1.3239245 1.4006795 1.4525104 1.5079081 1.5478325 1.6262751 1.6609855 1.7213010 1.7785316 1.7808059 1.8251810 1.8555674 1.8798977 1.9120435 1.9270168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.28000 0.36000 474 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3839754 -3.3810919 -3.3797431 -3.3763238 -3.3760315 -2.0033530 -2.0033213 -2.0031909 -2.0031720 -2.0030245 -2.0029501 -2.0023393 -2.0022923 -2.0021877 -2.0020878 -1.4540532 -0.4107355 -0.3885555 -0.3730327 -0.2264542 -0.1994576 0.2181070 0.2354752 0.3136712 0.3284219 0.3417855 0.3576819 0.3943633 0.4123924 0.4258872 0.4596126 0.4642322 0.4750946 0.5347554 0.5519460 0.5805962 0.6121176 0.8017428 0.8582059 0.8915433 0.9365712 0.9730923 0.9899422 1.0621618 1.1139933 1.1251910 1.1520224 1.1673008 1.1876208 1.2059666 1.2109171 1.2226726 1.2699411 1.2888499 1.3079061 1.3313142 1.3887850 1.4396766 1.5137615 1.5492954 1.6373490 1.6704476 1.7286866 1.7742457 1.7843464 1.8291624 1.8407239 1.8839839 1.9082750 1.9376325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1113.370 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.66000 0.30000 0.36000 475 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839822 -3.3810860 -3.3796792 -3.3763300 -3.3760253 -2.0033730 -2.0033259 -2.0031942 -2.0031748 -2.0030121 -2.0029494 -2.0023523 -2.0023004 -2.0021814 -2.0020924 -1.4540111 -0.4073365 -0.3921474 -0.3731590 -0.2265337 -0.1990342 0.2174820 0.2371050 0.3124656 0.3290697 0.3407624 0.3582156 0.3936590 0.4132695 0.4243924 0.4604891 0.4638307 0.4754411 0.5336692 0.5538907 0.5737224 0.6113884 0.8083761 0.8575542 0.8948890 0.9358142 0.9734756 0.9798770 1.0806889 1.1139993 1.1202845 1.1486278 1.1742468 1.1856966 1.1976781 1.2112999 1.2269927 1.2645533 1.2912299 1.3173501 1.3386442 1.3772006 1.4285777 1.5197816 1.5492586 1.6449337 1.6850090 1.7252506 1.7699033 1.7867042 1.8211438 1.8332148 1.8944972 1.9070482 1.9580234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.32000 0.36000 476 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3839844 -3.3810839 -3.3796585 -3.3763324 -3.3760229 -2.0033742 -2.0033163 -2.0031893 -2.0031741 -2.0030097 -2.0029446 -2.0023515 -2.0023096 -2.0021815 -2.0020877 -1.4539970 -0.4057271 -0.3938204 -0.3732030 -0.2265636 -0.1988890 0.2172765 0.2376744 0.3120442 0.3293711 0.3403255 0.3583990 0.3934212 0.4136578 0.4238015 0.4608785 0.4636007 0.4755157 0.5332482 0.5554799 0.5705581 0.6111398 0.8109396 0.8570139 0.8963212 0.9358170 0.9720927 0.9772260 1.0945021 1.1089413 1.1153613 1.1473415 1.1819767 1.1869104 1.1880500 1.2120803 1.2287617 1.2626038 1.2919716 1.3218394 1.3419487 1.3720112 1.4239984 1.5222644 1.5490170 1.6469811 1.7035608 1.7086731 1.7719314 1.7880818 1.8149312 1.8308627 1.9013696 1.9049876 1.9773933 1.9939379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.66000 0.36000 477 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838868 -3.3835428 -3.3814791 -3.3811385 -3.3764446 -3.3759250 -2.0033290 -2.0032794 -2.0031912 -2.0031618 -2.0031287 -2.0030367 -2.0023074 -2.0022573 -2.0021862 -2.0021026 -1.4570117 -0.4224398 -0.3827558 -0.3525300 -0.2442793 -0.2041642 0.2350634 0.2621163 0.3134142 0.3163883 0.3268346 0.3526713 0.3902762 0.4421365 0.4599041 0.4607394 0.4619593 0.4723823 0.5689682 0.6117427 0.6524673 0.6679063 0.7564536 0.8290074 0.8826222 0.9122175 0.9290894 0.9521740 0.9982228 1.0824119 1.0858997 1.1118931 1.1224940 1.1515738 1.1617683 1.2096928 1.2387162 1.2624356 1.2894895 1.2903550 1.3211683 1.3338777 1.4451357 1.4869878 1.4981862 1.5928187 1.6597839 1.6886886 1.7573403 1.8233928 1.8363713 1.8802404 1.9370660 1.9669540 1.9916788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.68000 0.36000 478 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841663 -3.3835166 -3.3815028 -3.3808590 -3.3764726 -3.3758985 -2.0033310 -2.0032727 -2.0031927 -2.0031629 -2.0031327 -2.0030355 -2.0023122 -2.0022723 -2.0021855 -2.0021109 -1.4572302 -0.4187103 -0.3844876 -0.3537841 -0.2476301 -0.2022377 0.2378676 0.2628578 0.3122410 0.3156105 0.3252525 0.3559608 0.3863672 0.4424813 0.4610548 0.4642291 0.4665623 0.4740109 0.5701242 0.6051012 0.6543368 0.6689197 0.7578109 0.8328641 0.8762611 0.9107380 0.9234195 0.9590981 1.0091355 1.0742894 1.0825276 1.1026328 1.1293409 1.1446441 1.1674086 1.2051103 1.2464616 1.2635751 1.2869148 1.2875655 1.3136429 1.3305677 1.4316636 1.4834428 1.5051296 1.5965521 1.6720732 1.6907484 1.7509201 1.8228136 1.8311316 1.8741793 1.9321642 1.9597863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.36000 479 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844193 -3.3834918 -3.3815256 -3.3806060 -3.3764976 -3.3758743 -2.0033229 -2.0032657 -2.0031965 -2.0031563 -2.0031358 -2.0030440 -2.0023110 -2.0022780 -2.0021864 -2.0021143 -1.4574290 -0.4145661 -0.3861072 -0.3556553 -0.2508508 -0.2002542 0.2391584 0.2644892 0.3111513 0.3150399 0.3240209 0.3595702 0.3826767 0.4429997 0.4615533 0.4675375 0.4708703 0.4757054 0.5725536 0.5971289 0.6559277 0.6684996 0.7586744 0.8378529 0.8705234 0.8975556 0.9342004 0.9658882 1.0185216 1.0657090 1.0805073 1.0878585 1.1265082 1.1556674 1.1734559 1.1995722 1.2525887 1.2632663 1.2787635 1.2861044 1.3038481 1.3392715 1.4170851 1.4746300 1.5130529 1.6001703 1.6858227 1.6963820 1.7431385 1.8163059 1.8319358 1.8669169 1.9054238 1.9616440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.726 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.36000 480 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846413 -3.3834694 -3.3815455 -3.3803856 -3.3765200 -3.3758534 -2.0033162 -2.0032588 -2.0032078 -2.0031627 -2.0031498 -2.0030722 -2.0023175 -2.0022769 -2.0021944 -2.0021249 -1.4576044 -0.4101118 -0.3875385 -0.3581279 -0.2537982 -0.1983398 0.2390540 0.2669623 0.3099655 0.3147357 0.3232459 0.3632565 0.3792909 0.4438765 0.4616467 0.4705824 0.4736953 0.4780325 0.5761791 0.5887629 0.6576629 0.6658052 0.7594531 0.8443439 0.8614024 0.8911721 0.9467282 0.9721930 1.0185615 1.0578620 1.0798108 1.0830435 1.1194275 1.1685045 1.1796128 1.1934968 1.2557353 1.2580824 1.2708347 1.2852850 1.3002724 1.3503525 1.4052181 1.4640067 1.5175464 1.6040982 1.6884758 1.7124629 1.7394485 1.8086587 1.8333977 1.8578823 1.8787932 1.9632420 1.9892097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.36000 481 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848278 -3.3834505 -3.3815624 -3.3801992 -3.3765381 -3.3758356 -2.0033030 -2.0032477 -2.0032020 -2.0031619 -2.0031428 -2.0030709 -2.0023154 -2.0022680 -2.0021785 -2.0021225 -1.4577529 -0.4055030 -0.3886898 -0.3611457 -0.2563523 -0.1966064 0.2381523 0.2697040 0.3086097 0.3148109 0.3229023 0.3667257 0.3763202 0.4452043 0.4613516 0.4732547 0.4752060 0.4806478 0.5786039 0.5831756 0.6590721 0.6611842 0.7606602 0.8490829 0.8524609 0.8914720 0.9592364 0.9775764 1.0078769 1.0525846 1.0746857 1.0916634 1.1173051 1.1731604 1.1834548 1.1922757 1.2438521 1.2579565 1.2701401 1.2853086 1.2996984 1.3583627 1.4019031 1.4526888 1.5185302 1.6083039 1.6854849 1.7219687 1.7486710 1.8018619 1.8254345 1.8481198 1.8676618 1.9633581 1.9720295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 939.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.76000 0.36000 482 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849749 -3.3834351 -3.3815757 -3.3800506 -3.3765524 -3.3758211 -2.0032725 -2.0032437 -2.0031885 -2.0031470 -2.0031335 -2.0030628 -2.0023019 -2.0022505 -2.0021803 -2.0021138 -1.4578716 -0.4010161 -0.3894090 -0.3645854 -0.2584206 -0.1951517 0.2370220 0.2721620 0.3072220 0.3151849 0.3229066 0.3695703 0.3739926 0.4469605 0.4606713 0.4754454 0.4762560 0.4826090 0.5726891 0.5880410 0.6531054 0.6620425 0.7624956 0.8369914 0.8613548 0.8954612 0.9690009 0.9761183 1.0012821 1.0477142 1.0705111 1.0974684 1.1257583 1.1663279 1.1862873 1.1973810 1.2305251 1.2568926 1.2708809 1.2855499 1.3006055 1.3574715 1.4122422 1.4424213 1.5158564 1.6126443 1.6818384 1.7193741 1.7650291 1.7978079 1.8082209 1.8455965 1.8701456 1.9528961 1.9632573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.36000 483 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850830 -3.3834245 -3.3815856 -3.3799434 -3.3765628 -3.3758112 -2.0032826 -2.0032446 -2.0031973 -2.0031478 -2.0031391 -2.0030625 -2.0022951 -2.0022647 -2.0021746 -2.0021164 -1.4579582 -0.3972413 -0.3893569 -0.3681895 -0.2599376 -0.1940546 0.2360240 0.2740179 0.3060293 0.3156269 0.3231380 0.3706028 0.3733621 0.4489817 0.4596576 0.4770527 0.4771758 0.4836171 0.5673372 0.5945666 0.6450656 0.6638584 0.7646933 0.8268828 0.8696712 0.9022654 0.9618997 0.9747823 1.0085658 1.0426003 1.0690707 1.0965731 1.1417794 1.1571259 1.1888679 1.1997899 1.2187442 1.2548752 1.2716358 1.2857627 1.3019877 1.3522117 1.4258945 1.4386357 1.5095048 1.6168142 1.6790098 1.7113635 1.7707257 1.7873734 1.8125572 1.8461901 1.8780543 1.9359885 1.9584430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.36000 484 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851483 -3.3834178 -3.3815918 -3.3798791 -3.3765696 -3.3758050 -2.0032786 -2.0032429 -2.0031960 -2.0031709 -2.0031440 -2.0030534 -2.0022961 -2.0022826 -2.0021742 -2.0021213 -1.4580109 -0.3951140 -0.3881779 -0.3713685 -0.2608625 -0.1933727 0.2353619 0.2751502 0.3052295 0.3159510 0.3234134 0.3698604 0.3743407 0.4508710 0.4585176 0.4778593 0.4780833 0.4838802 0.5639570 0.6006029 0.6378685 0.6651517 0.7666066 0.8200526 0.8754699 0.9118846 0.9454700 0.9777508 1.0173014 1.0382264 1.0720051 1.0911672 1.1469940 1.1626580 1.1885880 1.1969596 1.2117926 1.2529798 1.2719835 1.2857323 1.3031384 1.3476637 1.4246781 1.4529986 1.5002119 1.6204656 1.6773613 1.7022970 1.7694707 1.7799104 1.8218120 1.8519023 1.8872129 1.9200821 1.9521849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 632.044 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.36000 485 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851702 -3.3834154 -3.3815938 -3.3798574 -3.3765718 -3.3758026 -2.0032710 -2.0032428 -2.0031884 -2.0031668 -2.0031456 -2.0030504 -2.0022908 -2.0022831 -2.0021748 -2.0021139 -1.4580285 -0.3945821 -0.3872373 -0.3727996 -0.2611730 -0.1931413 0.2351323 0.2755278 0.3049488 0.3160659 0.3235361 0.3694979 0.3747820 0.4517619 0.4579102 0.4781600 0.4784207 0.4838724 0.5628090 0.6033915 0.6346471 0.6656194 0.7673895 0.8176019 0.8774977 0.9199104 0.9350114 0.9786975 1.0208836 1.0363818 1.0763835 1.0858946 1.1448606 1.1781017 1.1791122 1.1950002 1.2104139 1.2523558 1.2721140 1.2857502 1.3037364 1.3459600 1.4230721 1.4625294 1.4938812 1.6222219 1.6767731 1.6983337 1.7685129 1.7778001 1.8243525 1.8566351 1.8934886 1.9109323 1.9490874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.00000 0.38000 486 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834760 -3.3833941 -3.3816337 -3.3815520 -3.3763827 -3.3759863 -2.0033316 -2.0032970 -2.0031959 -2.0031705 -2.0031012 -2.0030271 -2.0022947 -2.0022699 -2.0022062 -2.0021027 -1.4565501 -0.4284148 -0.3794489 -0.3515486 -0.2382866 -0.2067560 0.2272790 0.2595752 0.3178881 0.3189197 0.3302644 0.3472026 0.3983855 0.4405725 0.4517816 0.4539737 0.4583529 0.4690241 0.5717292 0.6187836 0.6442247 0.6670963 0.7505304 0.8235178 0.8939668 0.8998571 0.9452815 0.9543476 0.9848380 1.0829404 1.0902562 1.1029287 1.1513937 1.1666073 1.1708050 1.2159613 1.2218418 1.2567123 1.2926413 1.2939525 1.3175542 1.3709360 1.4508725 1.4601131 1.5221146 1.5784239 1.6410713 1.6934135 1.7542483 1.8040758 1.8641736 1.8899475 1.9003286 1.9789705 1.9843979 1.9988354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.02000 0.38000 487 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834735 -3.3830998 -3.3819300 -3.3815574 -3.3763499 -3.3760179 -2.0033262 -2.0033027 -2.0031976 -2.0031702 -2.0030842 -2.0030290 -2.0022971 -2.0022708 -2.0022004 -2.0021025 -1.4563331 -0.4307199 -0.3778782 -0.3515180 -0.2358038 -0.2077382 0.2233803 0.2583548 0.3202592 0.3205979 0.3317297 0.3450229 0.4025126 0.4387928 0.4483198 0.4509413 0.4571960 0.4669561 0.5733653 0.6199703 0.6406122 0.6659857 0.7476228 0.8236842 0.8869146 0.9073889 0.9443832 0.9657335 0.9830946 1.0696640 1.0946245 1.1109250 1.1497408 1.1764513 1.1781624 1.2154818 1.2183997 1.2544458 1.2931135 1.2965798 1.3168727 1.3845251 1.4407915 1.4625959 1.5421253 1.5749328 1.6340057 1.6995925 1.7384097 1.7917537 1.8692593 1.8736450 1.9060446 1.9713303 1.9918970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.04000 0.38000 488 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835062 -3.3827613 -3.3822704 -3.3815278 -3.3763154 -3.3760507 -2.0033256 -2.0033060 -2.0031981 -2.0031688 -2.0030658 -2.0030327 -2.0023017 -2.0022741 -2.0021801 -2.0020996 -1.4561126 -0.4324110 -0.3764533 -0.3520334 -0.2337326 -0.2082302 0.2199783 0.2562400 0.3224521 0.3231041 0.3326523 0.3436120 0.4063905 0.4346803 0.4473259 0.4485266 0.4558277 0.4649891 0.5751850 0.6182470 0.6377384 0.6628353 0.7449845 0.8276328 0.8813974 0.9089344 0.9472463 0.9707390 0.9884260 1.0613440 1.1018286 1.1200115 1.1426915 1.1813334 1.1857124 1.2142562 1.2201428 1.2519127 1.2934749 1.2995916 1.3183286 1.3887796 1.4336662 1.4727523 1.5552213 1.5800459 1.6276131 1.7087806 1.7157338 1.7756924 1.8506812 1.8750373 1.9173902 1.9654281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.06000 0.38000 489 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835407 -3.3826184 -3.3824158 -3.3814965 -3.3762815 -3.3760836 -2.0033286 -2.0033123 -2.0031938 -2.0031710 -2.0030539 -2.0030355 -2.0022984 -2.0022790 -2.0021785 -2.0020996 -1.4558921 -0.4334657 -0.3752275 -0.3530655 -0.2321061 -0.2082292 0.2173497 0.2532424 0.3246339 0.3259661 0.3328814 0.3430690 0.4097084 0.4294875 0.4468150 0.4479187 0.4540825 0.4634314 0.5764540 0.6143643 0.6360803 0.6568964 0.7432546 0.8350388 0.8781243 0.9037866 0.9548062 0.9691448 0.9967697 1.0638808 1.1076787 1.1283834 1.1372654 1.1798808 1.1900993 1.2178823 1.2211465 1.2483751 1.2931596 1.3020788 1.3204196 1.3896478 1.4275319 1.4914565 1.5577252 1.5934872 1.6254968 1.6892147 1.7186838 1.7563689 1.8357977 1.8725691 1.9214395 1.9712590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.08000 0.38000 490 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835761 -3.3829664 -3.3820705 -3.3814644 -3.3762464 -3.3761166 -2.0033241 -2.0032953 -2.0031941 -2.0031639 -2.0030415 -2.0030322 -2.0022938 -2.0022805 -2.0021758 -2.0020879 -1.4556754 -0.4338736 -0.3742394 -0.3545854 -0.2308797 -0.2078096 0.2156677 0.2495668 0.3265199 0.3287390 0.3327962 0.3432940 0.4121041 0.4241977 0.4465628 0.4487341 0.4519703 0.4625354 0.5761846 0.6101434 0.6349911 0.6483723 0.7428921 0.8447188 0.8773937 0.8955127 0.9584985 0.9688064 1.0075405 1.0744013 1.1080977 1.1309950 1.1416094 1.1775841 1.1926125 1.2207743 1.2219721 1.2432513 1.2922922 1.3033200 1.3226843 1.3969713 1.4199523 1.5140472 1.5588576 1.5978672 1.6358943 1.6620397 1.7214443 1.7419412 1.8237536 1.8690685 1.9184779 1.9837993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.10000 0.38000 491 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836104 -3.3833102 -3.3817307 -3.3814328 -3.3762127 -3.3761487 -2.0033299 -2.0033092 -2.0032021 -2.0031473 -2.0030318 -2.0030241 -2.0022921 -2.0022906 -2.0021729 -2.0020910 -1.4554657 -0.4336348 -0.3735102 -0.3565658 -0.2299632 -0.2070922 0.2150199 0.2454959 0.3272899 0.3308678 0.3334819 0.3441000 0.4133113 0.4192068 0.4471235 0.4495473 0.4504014 0.4623099 0.5735459 0.6067842 0.6338204 0.6383708 0.7439346 0.8551948 0.8767077 0.8893359 0.9513898 0.9792190 1.0197077 1.0862728 1.1033148 1.1342828 1.1483262 1.1783855 1.1935310 1.2204874 1.2212816 1.2382573 1.2903751 1.3034126 1.3268999 1.4074950 1.4149099 1.5326977 1.5625299 1.5973827 1.6326820 1.6568984 1.7061750 1.7455901 1.8131404 1.8664490 1.9149074 1.9907470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1164.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.12000 0.38000 492 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836438 -3.3836431 -3.3814024 -3.3814018 -3.3761807 -3.3761801 -2.0033309 -2.0033130 -2.0032006 -2.0031507 -2.0030187 -2.0030065 -2.0022913 -2.0022887 -2.0021707 -2.0020915 -1.4552660 -0.4327603 -0.3730414 -0.3589803 -0.2292692 -0.2061950 0.2154137 0.2413188 0.3266809 0.3318093 0.3354455 0.3454041 0.4129160 0.4151960 0.4455832 0.4509490 0.4516391 0.4626433 0.5687166 0.6034615 0.6288065 0.6322138 0.7461864 0.8643046 0.8714235 0.8920085 0.9447310 0.9918616 1.0304468 1.0872930 1.1081750 1.1361927 1.1551895 1.1777937 1.1959521 1.2154561 1.2202057 1.2378807 1.2877194 1.3033742 1.3341246 1.3972762 1.4335180 1.5395062 1.5633473 1.6079780 1.6122476 1.6642474 1.6990364 1.7514782 1.8037751 1.8657948 1.9126266 1.9902363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.14000 0.38000 493 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839608 -3.3836762 -3.3813732 -3.3810900 -3.3762107 -3.3761491 -2.0033369 -2.0033106 -2.0031996 -2.0031537 -2.0030158 -2.0030100 -2.0022907 -2.0022792 -2.0021607 -2.0020894 -1.4550793 -0.4312718 -0.3728154 -0.3618027 -0.2287441 -0.2052003 0.2167712 0.2373016 0.3253868 0.3316278 0.3378235 0.3470546 0.4096436 0.4138797 0.4429646 0.4522020 0.4550646 0.4634038 0.5627175 0.5977184 0.6220536 0.6299842 0.7494800 0.8604866 0.8773672 0.8982614 0.9415598 1.0053158 1.0357282 1.0836348 1.1191833 1.1363591 1.1613223 1.1704042 1.2034250 1.2111222 1.2187553 1.2405882 1.2849607 1.3041867 1.3437386 1.3840927 1.4548234 1.5358628 1.5525208 1.6021326 1.6319661 1.6531678 1.7135989 1.7539412 1.7964401 1.8675285 1.9116617 1.9850971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.16000 0.38000 494 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842569 -3.3837059 -3.3813462 -3.3807998 -3.3762392 -3.3761200 -2.0033416 -2.0033119 -2.0031998 -2.0031627 -2.0030134 -2.0030043 -2.0023118 -2.0022888 -2.0021789 -2.0020986 -1.4549078 -0.4292018 -0.3727994 -0.3650030 -0.2283698 -0.2041535 0.2188989 0.2337083 0.3238067 0.3306056 0.3400851 0.3487977 0.4059540 0.4132209 0.4403111 0.4534617 0.4589400 0.4645420 0.5565718 0.5889627 0.6183456 0.6271001 0.7537960 0.8545116 0.8858871 0.9045175 0.9433160 1.0176970 1.0336627 1.0855681 1.1246812 1.1389231 1.1541796 1.1755256 1.2047896 1.2141729 1.2181832 1.2445269 1.2827739 1.3052102 1.3512720 1.3738948 1.4741988 1.5237372 1.5382158 1.6056173 1.6311671 1.6685662 1.7312483 1.7536648 1.7922417 1.8713540 1.9111542 1.9770088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.794 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.18000 0.38000 495 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845275 -3.3837329 -3.3813213 -3.3805342 -3.3762648 -3.3760933 -2.0033415 -2.0033080 -2.0031957 -2.0031544 -2.0030079 -2.0029906 -2.0023107 -2.0022863 -2.0021751 -2.0020956 -1.4547537 -0.4265940 -0.3729532 -0.3685420 -0.2281452 -0.2030801 0.2213517 0.2309401 0.3219847 0.3292062 0.3419247 0.3504647 0.4026404 0.4127350 0.4377766 0.4547903 0.4622097 0.4663061 0.5510196 0.5792256 0.6152135 0.6239177 0.7592432 0.8511725 0.8901589 0.9124322 0.9492777 1.0201513 1.0346040 1.0905244 1.1245174 1.1348032 1.1569253 1.1845447 1.2017771 1.2128792 1.2262314 1.2488466 1.2813971 1.3066196 1.3427225 1.3803592 1.4842283 1.5119469 1.5261053 1.6171673 1.6191670 1.6990111 1.7375582 1.7615405 1.7913070 1.8762132 1.9089264 1.9651713 1.9773728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 973.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.20000 0.38000 496 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847687 -3.3837577 -3.3812997 -3.3802985 -3.3762879 -3.3760701 -2.0033487 -2.0033186 -2.0032043 -2.0031617 -2.0030172 -2.0029780 -2.0023012 -2.0022944 -2.0021817 -2.0020888 -1.4546187 -0.4235059 -0.3733161 -0.3722862 -0.2280661 -0.2020065 0.2229111 0.2300567 0.3198281 0.3279633 0.3430806 0.3520269 0.3997543 0.4125380 0.4353809 0.4561509 0.4640581 0.4689252 0.5465744 0.5701662 0.6105436 0.6212132 0.7659321 0.8506061 0.8902267 0.9221067 0.9566116 1.0140882 1.0383068 1.0955030 1.1250090 1.1294026 1.1663091 1.1920139 1.1986540 1.2096222 1.2331649 1.2539297 1.2813690 1.3072592 1.3272732 1.3934328 1.4740857 1.5104108 1.5210220 1.6114541 1.6336580 1.7183148 1.7437761 1.7753056 1.7948324 1.8804832 1.9015045 1.9496984 1.9501904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.22000 0.38000 497 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849761 -3.3837785 -3.3812810 -3.3800967 -3.3763074 -3.3760503 -2.0033599 -2.0033245 -2.0032016 -2.0031631 -2.0030210 -2.0029791 -2.0023063 -2.0022930 -2.0021819 -2.0020884 -1.4545041 -0.4200109 -0.3765690 -0.3734438 -0.2281106 -0.2009731 0.2224163 0.2319656 0.3173435 0.3272684 0.3433988 0.3535092 0.3973133 0.4127170 0.4331040 0.4575101 0.4649397 0.4715281 0.5435067 0.5627495 0.6038946 0.6192439 0.7738259 0.8520132 0.8890807 0.9304300 0.9620079 1.0109397 1.0352387 1.1026119 1.1256830 1.1311308 1.1736969 1.1909310 1.2009553 1.2080239 1.2345233 1.2616635 1.2830601 1.3032156 1.3176553 1.4016827 1.4599452 1.5017222 1.5291845 1.6107094 1.6509968 1.7169391 1.7665474 1.7821946 1.8070695 1.8814308 1.8870889 1.9279161 1.9359230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.24000 0.38000 498 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851457 -3.3837953 -3.3812659 -3.3799319 -3.3763235 -3.3760339 -2.0033744 -2.0033221 -2.0032039 -2.0031699 -2.0030278 -2.0029783 -2.0023245 -2.0023197 -2.0021842 -2.0020941 -1.4544112 -0.4162089 -0.3808121 -0.3737803 -0.2282378 -0.2000353 0.2211941 0.2350046 0.3147630 0.3272353 0.3429060 0.3548645 0.3953261 0.4132941 0.4309087 0.4588048 0.4653249 0.4734281 0.5416476 0.5578076 0.5959387 0.6177305 0.7826128 0.8537566 0.8888847 0.9350049 0.9642862 1.0066838 1.0354562 1.1112166 1.1249098 1.1390862 1.1742790 1.1868048 1.2025619 1.2116519 1.2299551 1.2702917 1.2843492 1.2961732 1.3182981 1.3988871 1.4487607 1.4986215 1.5358964 1.6173838 1.6647268 1.7167918 1.7811273 1.7857681 1.8225135 1.8635302 1.8840181 1.9142495 1.9298841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.64000 0.26000 0.38000 499 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852754 -3.3838083 -3.3812539 -3.3798049 -3.3763355 -3.3760217 -2.0033672 -2.0033230 -2.0031992 -2.0031779 -2.0030333 -2.0029597 -2.0023405 -2.0022967 -2.0021899 -2.0020894 -1.4543409 -0.4122550 -0.3850935 -0.3740631 -0.2283965 -0.1992570 0.2201299 0.2379089 0.3124297 0.3277686 0.3418247 0.3559922 0.3938158 0.4142097 0.4288194 0.4599584 0.4653789 0.4745442 0.5402917 0.5562060 0.5874424 0.6165577 0.7916383 0.8539195 0.8909685 0.9356786 0.9657639 0.9947495 1.0483868 1.1176059 1.1249840 1.1481757 1.1674638 1.1838358 1.2048038 1.2141550 1.2250681 1.2724386 1.2842356 1.3003930 1.3228181 1.3875812 1.4372441 1.5035777 1.5396747 1.6301393 1.6715667 1.7238706 1.7812337 1.7846675 1.8316310 1.8467635 1.8873661 1.9093046 1.9347277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.28000 0.38000 500 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838170 -3.3812460 -3.3797192 -3.3763437 -3.3760132 -2.0033613 -2.0033208 -2.0031952 -2.0031734 -2.0030335 -2.0029517 -2.0023384 -2.0022966 -2.0021904 -2.0020955 -1.4542936 -0.4084621 -0.3890996 -0.3742700 -0.2285360 -0.1986988 0.2194093 0.2401195 0.3106639 0.3286184 0.3405255 0.3567942 0.3927925 0.4152712 0.4269871 0.4608929 0.4652315 0.4750511 0.5390081 0.5580915 0.5791192 0.6157336 0.7997128 0.8520279 0.8947732 0.9350894 0.9673172 0.9816482 1.0674014 1.1182998 1.1256354 1.1473784 1.1686591 1.1813318 1.2030498 1.2109530 1.2274709 1.2677444 1.2874850 1.3095946 1.3285294 1.3744823 1.4256667 1.5112113 1.5412478 1.6445120 1.6774273 1.7289908 1.7693734 1.7860464 1.8280733 1.8368413 1.8967621 1.9103765 1.9505442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.38000 501 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838216 -3.3812418 -3.3796766 -3.3763478 -3.3760089 -2.0033698 -2.0033218 -2.0031940 -2.0031749 -2.0030184 -2.0029507 -2.0023496 -2.0022999 -2.0021833 -2.0020929 -1.4542699 -0.4056797 -0.3919867 -0.3743793 -0.2286167 -0.1984071 0.2190523 0.2413081 0.3097140 0.3293145 0.3395767 0.3572090 0.3922750 0.4160654 0.4258096 0.4614483 0.4650558 0.4752177 0.5381775 0.5620510 0.5721241 0.6153068 0.8048604 0.8498779 0.8977623 0.9352900 0.9681693 0.9729385 1.0868911 1.1101938 1.1253499 1.1422495 1.1769631 1.1820383 1.1931512 1.2113423 1.2306140 1.2642698 1.2894559 1.3173137 1.3329460 1.3649462 1.4178769 1.5163171 1.5415730 1.6521631 1.6923656 1.7149439 1.7694793 1.7865746 1.8184395 1.8338260 1.9027769 1.9141438 1.9701909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.38000 502 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837536 -3.3833985 -3.3816263 -3.3812736 -3.3764139 -3.3759551 -2.0033260 -2.0032859 -2.0031936 -2.0031605 -2.0031159 -2.0030294 -2.0023080 -2.0022637 -2.0021936 -2.0021030 -1.4567595 -0.4255291 -0.3811020 -0.3521539 -0.2410766 -0.2053590 0.2312613 0.2601862 0.3156892 0.3176983 0.3285866 0.3499932 0.3942140 0.4408785 0.4565076 0.4572841 0.4596798 0.4709647 0.5707605 0.6149569 0.6472844 0.6674132 0.7532837 0.8263963 0.8907463 0.9020654 0.9336540 0.9546318 0.9921829 1.0787203 1.0962777 1.1072853 1.1362035 1.1618644 1.1693861 1.2128943 1.2300454 1.2590384 1.2908901 1.2926851 1.3204134 1.3525390 1.4512086 1.4693786 1.5026287 1.5839753 1.6493768 1.6915071 1.7606856 1.8134728 1.8524510 1.8895540 1.9190405 1.9726056 1.9834782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 637.564 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.66000 0.38000 503 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840460 -3.3833716 -3.3816518 -3.3809822 -3.3764430 -3.3759265 -2.0033341 -2.0032800 -2.0031988 -2.0031686 -2.0031279 -2.0030472 -2.0023193 -2.0022786 -2.0021867 -2.0021124 -1.4569577 -0.4221105 -0.3827689 -0.3533570 -0.2440273 -0.2036662 0.2347509 0.2607803 0.3136184 0.3167518 0.3270154 0.3532480 0.3901357 0.4409037 0.4590246 0.4608470 0.4631197 0.4726841 0.5707733 0.6088982 0.6492321 0.6675976 0.7556936 0.8311032 0.8827680 0.9094524 0.9186148 0.9609470 1.0027708 1.0720238 1.0913625 1.1147084 1.1284163 1.1530435 1.1750319 1.2087150 1.2382600 1.2612616 1.2887351 1.2908431 1.3225094 1.3365783 1.4431643 1.4807942 1.4873058 1.5893394 1.6609422 1.6932690 1.7581006 1.8202993 1.8423255 1.8840563 1.9387782 1.9534687 1.9925800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.38000 504 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843133 -3.3833451 -3.3816751 -3.3807148 -3.3764693 -3.3759008 -2.0033247 -2.0032725 -2.0031956 -2.0031546 -2.0031262 -2.0030440 -2.0023093 -2.0022809 -2.0021856 -2.0021124 -1.4571408 -0.4182220 -0.3843792 -0.3551681 -0.2469796 -0.2018135 0.2371226 0.2620599 0.3115219 0.3160217 0.3257924 0.3568144 0.3862622 0.4411033 0.4597259 0.4642646 0.4677969 0.4742503 0.5719641 0.6012007 0.6505559 0.6671273 0.7577043 0.8368280 0.8760950 0.8989646 0.9247658 0.9676937 1.0138564 1.0655112 1.0880183 1.0969266 1.1375769 1.1529459 1.1808595 1.2040152 1.2457073 1.2631805 1.2864125 1.2872664 1.3127136 1.3388390 1.4307028 1.4717875 1.4930698 1.5941646 1.6768282 1.6974706 1.7504640 1.8260651 1.8336068 1.8774583 1.9230515 1.9568659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.38000 505 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3833208 -3.3816967 -3.3804777 -3.3764932 -3.3758782 -2.0033243 -2.0032667 -2.0032048 -2.0031616 -2.0031295 -2.0030428 -2.0023089 -2.0022796 -2.0021877 -2.0021206 -1.4573053 -0.4139480 -0.3858619 -0.3575781 -0.2497815 -0.1999365 0.2380887 0.2643553 0.3092611 0.3156010 0.3249725 0.3604792 0.3826679 0.4416740 0.4599530 0.4674675 0.4715653 0.4760082 0.5743794 0.5927266 0.6518941 0.6650265 0.7594772 0.8433561 0.8676503 0.8890800 0.9379878 0.9740178 1.0193254 1.0599124 1.0837431 1.0879690 1.1306288 1.1669967 1.1860788 1.1983799 1.2517694 1.2638195 1.2764955 1.2860105 1.3044675 1.3494315 1.4174286 1.4593555 1.5002596 1.5989004 1.6894867 1.7073982 1.7432032 1.8246539 1.8318274 1.8689175 1.8939478 1.9645620 1.9896018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 853.366 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.38000 506 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847564 -3.3833010 -3.3817153 -3.3802738 -3.3765136 -3.3758590 -2.0033164 -2.0032604 -2.0032073 -2.0031630 -2.0031355 -2.0030692 -2.0023181 -2.0022720 -2.0021903 -2.0021211 -1.4574479 -0.4094050 -0.3871431 -0.3605449 -0.2523002 -0.1981617 0.2379565 0.2673466 0.3068539 0.3156061 0.3244670 0.3639973 0.3794484 0.4427118 0.4598158 0.4703491 0.4737376 0.4782910 0.5776659 0.5847097 0.6534498 0.6608177 0.7613965 0.8488542 0.8573256 0.8868573 0.9525518 0.9797687 1.0125256 1.0572083 1.0773301 1.0926969 1.1246347 1.1765979 1.1897032 1.1942283 1.2556273 1.2570342 1.2694018 1.2852242 1.3020431 1.3603739 1.4085204 1.4470699 1.5044876 1.6039208 1.6898220 1.7262446 1.7415693 1.8153147 1.8352305 1.8541373 1.8746402 1.9672794 1.9725091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.38000 507 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849235 -3.3832838 -3.3817306 -3.3801061 -3.3765295 -3.3758426 -2.0032823 -2.0032493 -2.0031955 -2.0031487 -2.0031338 -2.0030617 -2.0023166 -2.0022592 -2.0021804 -2.0021133 -1.4575656 -0.4047691 -0.3881343 -0.3639763 -0.2544282 -0.1965991 0.2372821 0.2704260 0.3044713 0.3160277 0.3241734 0.3670835 0.3767367 0.4442523 0.4593086 0.4727996 0.4749008 0.4803965 0.5756576 0.5840041 0.6535460 0.6562848 0.7638112 0.8398155 0.8616299 0.8893340 0.9658186 0.9831942 1.0009327 1.0561100 1.0713025 1.1015812 1.1248054 1.1739293 1.1925696 1.1975385 1.2424225 1.2582960 1.2691262 1.2848767 1.3022248 1.3641271 1.4115035 1.4357544 1.5055629 1.6094190 1.6855399 1.7312768 1.7567534 1.8046200 1.8235563 1.8497389 1.8696251 1.9545540 1.9676211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.76000 0.38000 508 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3832706 -3.3817424 -3.3799784 -3.3765420 -3.3758304 -2.0032834 -2.0032476 -2.0031946 -2.0031452 -2.0031367 -2.0030502 -2.0022965 -2.0022692 -2.0021719 -2.0021166 -1.4576562 -0.4003547 -0.3886945 -0.3676886 -0.2560852 -0.1953426 0.2364996 0.2730944 0.3023477 0.3166976 0.3240125 0.3693599 0.3747871 0.4462139 0.4584170 0.4747230 0.4757296 0.4816578 0.5698624 0.5893972 0.6466229 0.6575107 0.7667329 0.8280891 0.8697497 0.8950892 0.9719808 0.9743980 1.0054401 1.0549738 1.0656405 1.1034037 1.1365171 1.1650662 1.1959110 1.2010558 1.2288803 1.2584952 1.2696171 1.2847103 1.3037532 1.3596037 1.4215117 1.4312193 1.5032004 1.6151078 1.6811286 1.7260920 1.7716001 1.7909793 1.8185556 1.8515083 1.8733181 1.9391183 1.9625121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.38000 509 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851386 -3.3832623 -3.3817505 -3.3798930 -3.3765505 -3.3758224 -2.0032961 -2.0032471 -2.0031939 -2.0031639 -2.0031409 -2.0030483 -2.0023038 -2.0022916 -2.0021785 -2.0021195 -1.4577177 -0.3967923 -0.3885672 -0.3712954 -0.2572170 -0.1944639 0.2358701 0.2750352 0.3007283 0.3173621 0.3239350 0.3702957 0.3740616 0.4483446 0.4572044 0.4760466 0.4764100 0.4820791 0.5656741 0.5951722 0.6392425 0.6589330 0.7697434 0.8187521 0.8760730 0.9042304 0.9545183 0.9785233 1.0185429 1.0501756 1.0657369 1.0980064 1.1521066 1.1591445 1.1978649 1.1999546 1.2184795 1.2578180 1.2699800 1.2841461 1.3052537 1.3536139 1.4167602 1.4478639 1.4971040 1.6206590 1.6777091 1.7159944 1.7740011 1.7822263 1.8272427 1.8534803 1.8826455 1.9251779 1.9524635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.38000 510 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851823 -3.3832581 -3.3817546 -3.3798493 -3.3765550 -3.3758181 -2.0032837 -2.0032467 -2.0031967 -2.0031661 -2.0031439 -2.0030531 -2.0022990 -2.0022860 -2.0021752 -2.0021197 -1.4577487 -0.3949451 -0.3877966 -0.3738752 -0.2577903 -0.1940122 0.2355291 0.2760569 0.2998437 0.3177723 0.3239097 0.3702220 0.3742362 0.4500354 0.4560608 0.4767270 0.4768550 0.4820570 0.5635375 0.5993874 0.6340973 0.6597482 0.7718487 0.8133765 0.8792895 0.9153647 0.9389762 0.9801964 1.0304883 1.0425241 1.0714370 1.0897907 1.1518331 1.1728172 1.1898012 1.1995930 1.2145239 1.2570859 1.2702290 1.2838978 1.3066534 1.3499156 1.4131487 1.4640793 1.4883740 1.6246942 1.6760149 1.7075272 1.7735104 1.7780000 1.8339096 1.8576384 1.8938651 1.9139243 1.9424993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.00000 0.40000 511 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833307 -3.3832453 -3.3817844 -3.3816990 -3.3763502 -3.3760176 -2.0033265 -2.0033015 -2.0031959 -2.0031699 -2.0030823 -2.0030259 -2.0022952 -2.0022702 -2.0022010 -2.0021010 -1.4563507 -0.4307728 -0.3780558 -0.3512563 -0.2363475 -0.2071131 0.2234648 0.2575408 0.3204975 0.3213265 0.3318110 0.3445522 0.4025618 0.4397432 0.4473157 0.4508647 0.4571978 0.4674299 0.5754748 0.6203070 0.6385633 0.6686583 0.7462624 0.8208604 0.8850379 0.9076205 0.9452825 0.9626824 0.9810983 1.0805412 1.0859334 1.1145290 1.1605368 1.1732878 1.1780503 1.2158237 1.2184995 1.2524090 1.2937753 1.2959965 1.3170295 1.3835536 1.4380287 1.4609789 1.5425576 1.5681586 1.6321229 1.6965712 1.7391441 1.7923160 1.8694808 1.8813008 1.9088299 1.9746752 1.9914532 1.9985200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.02000 0.40000 512 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833275 -3.3829468 -3.3820854 -3.3817054 -3.3763177 -3.3760500 -2.0033345 -2.0033152 -2.0032039 -2.0031792 -2.0030826 -2.0030411 -2.0023017 -2.0022768 -2.0022023 -2.0021050 -1.4561654 -0.4326697 -0.3766967 -0.3512678 -0.2345280 -0.2076585 0.2200348 0.2562613 0.3221853 0.3239707 0.3329842 0.3424632 0.4067423 0.4374505 0.4445454 0.4480831 0.4562981 0.4654557 0.5777090 0.6203672 0.6353980 0.6679241 0.7433560 0.8215922 0.8788763 0.9126787 0.9462736 0.9713796 0.9814587 1.0694491 1.0915873 1.1220940 1.1553903 1.1794462 1.1834515 1.2138253 1.2201383 1.2504230 1.2941538 1.2984045 1.3165954 1.3851395 1.4329729 1.4724096 1.5583005 1.5710723 1.6260560 1.7021321 1.7146278 1.7783860 1.8518529 1.8882115 1.9176319 1.9695393 1.9975482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.04000 0.40000 513 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826041 -3.3824283 -3.3816751 -3.3762826 -3.3760828 -2.0033285 -2.0033063 -2.0031940 -2.0031678 -2.0030552 -2.0030348 -2.0022967 -2.0022764 -2.0021796 -2.0021003 -1.4559792 -0.4339318 -0.3755252 -0.3518242 -0.2331049 -0.2077440 0.2173264 0.2541600 0.3242377 0.3266765 0.3332690 0.3413648 0.4105389 0.4324217 0.4447411 0.4461204 0.4551186 0.4637844 0.5798305 0.6169238 0.6341514 0.6642934 0.7411480 0.8266000 0.8742717 0.9110438 0.9503328 0.9737482 0.9882663 1.0654440 1.0992717 1.1303599 1.1467995 1.1799466 1.1887141 1.2168500 1.2215389 1.2483242 1.2943135 1.3012773 1.3177126 1.3818014 1.4293248 1.4920194 1.5565234 1.5903644 1.6235309 1.6869325 1.7099968 1.7591762 1.8389342 1.8876733 1.9260127 1.9681994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.06000 0.40000 514 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833941 -3.3827767 -3.3822580 -3.3816435 -3.3762476 -3.3761159 -2.0033224 -2.0032939 -2.0031931 -2.0031648 -2.0030455 -2.0030372 -2.0022945 -2.0022800 -2.0021786 -2.0020885 -1.4557954 -0.4345440 -0.3745849 -0.3529017 -0.2320374 -0.2074361 0.2155396 0.2512934 0.3265035 0.3292357 0.3326207 0.3412940 0.4135515 0.4268900 0.4451088 0.4460287 0.4534731 0.4627228 0.5809758 0.6118436 0.6341530 0.6574235 0.7401506 0.8353932 0.8717027 0.9039718 0.9576949 0.9699166 0.9978040 1.0717877 1.1039376 1.1354421 1.1437804 1.1776865 1.1916740 1.2205803 1.2219938 1.2441318 1.2935571 1.3032421 1.3186026 1.3846358 1.4239796 1.5152312 1.5561166 1.5977068 1.6331283 1.6586558 1.7157878 1.7403941 1.8288281 1.8835511 1.9244456 1.9783323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.08000 0.40000 515 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831229 -3.3819148 -3.3816116 -3.3762135 -3.3761487 -2.0033230 -2.0032955 -2.0031939 -2.0031650 -2.0030374 -2.0030295 -2.0022946 -2.0022838 -2.0021780 -2.0020824 -1.4556167 -0.4345017 -0.3739017 -0.3544760 -0.2312436 -0.2068423 0.2147820 0.2478698 0.3282138 0.3312599 0.3321576 0.3418926 0.4153978 0.4215392 0.4457745 0.4474051 0.4514505 0.4623753 0.5799559 0.6075064 0.6341284 0.6481793 0.7405405 0.8467042 0.8713085 0.8947397 0.9609416 0.9681828 1.0094355 1.0835446 1.1020756 1.1363469 1.1504490 1.1768696 1.1924636 1.2214627 1.2232623 1.2366564 1.2919152 1.3035656 1.3209310 1.3968775 1.4165754 1.5333334 1.5615863 1.5959204 1.6296269 1.6532421 1.7066019 1.7384277 1.8193770 1.8788164 1.9194637 1.9871332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 998.197 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.10000 0.40000 516 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834626 -3.3834617 -3.3815802 -3.3815797 -3.3761809 -3.3761804 -2.0033291 -2.0033090 -2.0032023 -2.0031476 -2.0030253 -2.0030175 -2.0022921 -2.0022907 -2.0021690 -2.0020904 -1.4554459 -0.4338115 -0.3734819 -0.3565234 -0.2306448 -0.2060674 0.2150777 0.2441603 0.3277601 0.3323425 0.3336856 0.3429956 0.4155905 0.4169927 0.4468850 0.4492263 0.4500033 0.4626301 0.5761340 0.6046668 0.6327382 0.6388580 0.7421590 0.8588464 0.8713746 0.8875895 0.9524879 0.9793690 1.0206857 1.0880219 1.1040713 1.1398939 1.1569192 1.1785585 1.1915839 1.2202678 1.2210103 1.2319519 1.2893768 1.3031616 1.3264869 1.4054442 1.4170592 1.5381632 1.5658738 1.6030487 1.6098495 1.6605289 1.7000728 1.7463561 1.8096777 1.8752770 1.9155312 1.9879885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.12000 0.40000 517 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837880 -3.3834953 -3.3815501 -3.3812589 -3.3762123 -3.3761492 -2.0033447 -2.0033164 -2.0032087 -2.0031570 -2.0030275 -2.0030187 -2.0022958 -2.0022896 -2.0021773 -2.0020934 -1.4552853 -0.4324907 -0.3733120 -0.3590203 -0.2301952 -0.2051834 0.2163646 0.2404501 0.3261968 0.3321928 0.3362120 0.3445463 0.4116430 0.4161593 0.4454838 0.4504629 0.4528370 0.4633177 0.5703676 0.6015581 0.6267319 0.6345853 0.7447867 0.8652371 0.8716516 0.8893354 0.9453294 0.9920424 1.0283856 1.0819719 1.1163705 1.1420185 1.1636569 1.1735674 1.1957952 1.2129150 1.2195200 1.2343361 1.2863829 1.3031073 1.3347672 1.3943490 1.4375095 1.5334019 1.5534479 1.5990112 1.6294700 1.6493608 1.7131655 1.7541220 1.8000786 1.8739773 1.9131904 1.9841282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.14000 0.40000 518 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840947 -3.3835265 -3.3815216 -3.3809570 -3.3762415 -3.3761187 -2.0033384 -2.0033082 -2.0032038 -2.0031525 -2.0030239 -2.0030141 -2.0023022 -2.0022830 -2.0021687 -2.0020952 -1.4551370 -0.4305670 -0.3733611 -0.3619408 -0.2298830 -0.2042258 0.2184695 0.2370322 0.3243932 0.3310228 0.3387528 0.3463103 0.4074882 0.4156136 0.4431307 0.4520645 0.4569569 0.4643130 0.5640138 0.5955681 0.6211960 0.6322788 0.7483229 0.8587750 0.8803706 0.8980412 0.9410834 1.0045529 1.0298693 1.0800841 1.1255781 1.1442574 1.1607394 1.1728243 1.2040579 1.2082035 1.2181063 1.2388992 1.2838806 1.3040382 1.3445189 1.3820713 1.4578665 1.5194931 1.5378037 1.6028070 1.6282132 1.6656502 1.7289499 1.7608194 1.7922932 1.8751173 1.9121769 1.9782580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.16000 0.40000 519 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843785 -3.3835544 -3.3814955 -3.3806782 -3.3762687 -3.3760909 -2.0033410 -2.0033082 -2.0031991 -2.0031634 -2.0030165 -2.0030039 -2.0023122 -2.0022868 -2.0021809 -2.0020988 -1.4550027 -0.4280798 -0.3735867 -0.3652528 -0.2297148 -0.2032113 0.2210194 0.2342884 0.3224079 0.3293431 0.3409215 0.3480817 0.4037479 0.4150957 0.4407515 0.4537845 0.4610276 0.4656114 0.5580274 0.5868815 0.6180927 0.6294537 0.7528187 0.8534810 0.8864887 0.9089516 0.9410150 1.0115615 1.0296630 1.0832403 1.1255196 1.1460778 1.1557931 1.1813669 1.2019912 1.2115962 1.2202652 1.2438451 1.2818925 1.3049954 1.3482592 1.3761011 1.4736785 1.5018036 1.5245028 1.6125440 1.6170305 1.6975356 1.7371031 1.7699939 1.7881882 1.8780322 1.9111395 1.9700434 1.9895505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.18000 0.40000 520 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846344 -3.3835799 -3.3814719 -3.3804265 -3.3762928 -3.3760658 -2.0033347 -2.0033050 -2.0031940 -2.0031550 -2.0030262 -2.0029877 -2.0023028 -2.0022851 -2.0021798 -2.0020965 -1.4548839 -0.4250813 -0.3739425 -0.3689113 -0.2296931 -0.2021588 0.2231644 0.2329662 0.3200832 0.3277559 0.3424085 0.3498370 0.4004509 0.4148065 0.4384609 0.4555219 0.4640377 0.4675910 0.5530341 0.5776893 0.6150873 0.6263434 0.7584142 0.8508114 0.8890392 0.9195927 0.9453585 1.0084947 1.0341309 1.0875750 1.1219050 1.1412947 1.1644643 1.1892491 1.1979140 1.2101785 1.2291189 1.2484501 1.2808889 1.3059848 1.3369740 1.3850108 1.4697778 1.5005901 1.5115927 1.6061551 1.6317961 1.7208929 1.7429211 1.7824086 1.7893925 1.8812424 1.9070794 1.9568235 1.9644480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1241.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.20000 0.40000 521 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848600 -3.3836018 -3.3814523 -3.3802072 -3.3763140 -3.3760450 -2.0033557 -2.0033125 -2.0032040 -2.0031653 -2.0030199 -2.0029714 -2.0023015 -2.0022891 -2.0021781 -2.0020833 -1.4547816 -0.4216383 -0.3744455 -0.3727929 -0.2298020 -0.2011040 0.2236848 0.2340728 0.3173196 0.3267470 0.3430093 0.3515866 0.3975962 0.4148670 0.4362546 0.4572205 0.4655196 0.4702249 0.5494123 0.5695127 0.6103197 0.6237736 0.7652057 0.8504771 0.8889807 0.9283816 0.9513726 1.0057635 1.0332711 1.0928278 1.1234182 1.1386259 1.1724703 1.1902988 1.1985448 1.2074064 1.2359512 1.2534930 1.2816486 1.3050525 1.3225620 1.3956937 1.4545870 1.4981300 1.5122025 1.6039725 1.6509040 1.7191193 1.7663367 1.7858846 1.8035259 1.8821444 1.8964587 1.9352924 1.9459290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.22000 0.40000 522 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3836211 -3.3814345 -3.3800240 -3.3763324 -3.3760263 -2.0033697 -2.0033126 -2.0032027 -2.0031684 -2.0030319 -2.0029801 -2.0023220 -2.0023163 -2.0021857 -2.0020958 -1.4546969 -0.4178396 -0.3772373 -0.3746297 -0.2300031 -0.2001023 0.2229415 0.2369544 0.3143148 0.3264894 0.3427281 0.3532598 0.3952112 0.4153369 0.4341017 0.4587971 0.4662267 0.4724649 0.5472203 0.5633318 0.6035240 0.6220250 0.7731086 0.8511462 0.8884651 0.9341703 0.9550539 1.0074174 1.0272499 1.1005207 1.1304838 1.1374345 1.1756856 1.1849320 1.2014678 1.2090138 1.2361364 1.2612788 1.2835778 1.2986090 1.3164500 1.3970007 1.4436801 1.4909567 1.5208997 1.6086585 1.6685360 1.7142494 1.7826696 1.7900611 1.8204244 1.8712177 1.8883223 1.9178113 1.9360341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 845.998 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.24000 0.40000 523 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851982 -3.3836363 -3.3814209 -3.3798771 -3.3763467 -3.3760120 -2.0033681 -2.0033126 -2.0032056 -2.0031712 -2.0030411 -2.0029873 -2.0023221 -2.0023079 -2.0021911 -2.0020959 -1.4546304 -0.4138135 -0.3815194 -0.3750574 -0.2302428 -0.1992221 0.2219910 0.2401816 0.3114315 0.3269139 0.3417401 0.3547084 0.3933212 0.4162051 0.4319755 0.4601771 0.4665378 0.4739005 0.5458735 0.5601567 0.5954481 0.6208050 0.7817606 0.8507237 0.8896803 0.9362401 0.9568823 1.0000274 1.0343331 1.1078911 1.1368093 1.1412307 1.1703706 1.1803660 1.2029491 1.2135918 1.2311608 1.2686099 1.2837110 1.2957082 1.3176323 1.3871768 1.4344293 1.4933118 1.5268508 1.6200031 1.6778253 1.7178567 1.7853199 1.7897810 1.8321655 1.8541380 1.8905604 1.9103729 1.9349734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.26000 0.40000 524 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853063 -3.3836471 -3.3814108 -3.3797708 -3.3763566 -3.3760013 -2.0033482 -2.0033076 -2.0031987 -2.0031688 -2.0030398 -2.0029766 -2.0023366 -2.0022999 -2.0021919 -2.0020960 -1.4545825 -0.4097841 -0.3857475 -0.3753678 -0.2304641 -0.1985328 0.2212418 0.2429512 0.3090432 0.3278342 0.3403309 0.3558163 0.3919482 0.4173635 0.4299461 0.4612878 0.4665977 0.4746281 0.5445387 0.5607973 0.5868980 0.6199448 0.7903827 0.8479578 0.8934144 0.9359407 0.9589877 0.9856991 1.0527669 1.1122402 1.1371983 1.1474610 1.1646342 1.1769168 1.2044433 1.2132663 1.2286464 1.2692161 1.2835831 1.3031095 1.3209743 1.3733771 1.4234454 1.5017101 1.5303338 1.6363862 1.6789809 1.7281204 1.7740816 1.7863782 1.8332565 1.8419054 1.8995594 1.9117741 1.9451965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.28000 0.40000 525 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853723 -3.3836536 -3.3814045 -3.3797062 -3.3763634 -3.3759951 -2.0033575 -2.0033211 -2.0031940 -2.0031746 -2.0030399 -2.0029528 -2.0023351 -2.0022960 -2.0021914 -2.0021085 -1.4545537 -0.4062778 -0.3893723 -0.3755635 -0.2306186 -0.1980933 0.2207867 0.2447987 0.3074629 0.3288723 0.3389628 0.3565049 0.3911144 0.4185107 0.4282814 0.4620321 0.4665303 0.4748970 0.5433530 0.5647558 0.5785323 0.6194154 0.7974511 0.8440625 0.8977982 0.9359195 0.9612834 0.9727409 1.0736867 1.1108115 1.1342630 1.1428558 1.1708409 1.1764235 1.1990837 1.2108567 1.2310046 1.2659775 1.2861621 1.3122418 1.3245228 1.3609263 1.4138394 1.5093533 1.5318941 1.6526976 1.6824758 1.7242461 1.7662377 1.7860859 1.8230654 1.8386992 1.9047065 1.9195644 1.9622432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.30000 0.40000 526 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853944 -3.3836559 -3.3814029 -3.3796861 -3.3763661 -3.3759930 -2.0033741 -2.0033330 -2.0031939 -2.0031851 -2.0030614 -2.0029557 -2.0023549 -2.0023105 -2.0022066 -2.0021139 -1.4545441 -0.4046694 -0.3910205 -0.3756306 -0.2306739 -0.1979425 0.2206360 0.2454465 0.3069082 0.3293691 0.3383475 0.3567359 0.3908295 0.4190420 0.4275769 0.4622952 0.4664845 0.4749430 0.5428852 0.5707770 0.5711023 0.6192344 0.8003866 0.8420935 0.8997529 0.9363765 0.9643328 0.9650898 1.0882536 1.1032664 1.1307341 1.1421315 1.1710573 1.1851247 1.1896394 1.2108900 1.2319679 1.2642821 1.2871676 1.3168684 1.3259010 1.3552554 1.4099179 1.5123248 1.5322679 1.6586537 1.6929706 1.7090452 1.7697086 1.7845428 1.8173896 1.8376021 1.9058147 1.9241018 1.9703872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.62000 0.40000 527 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836157 -3.3832506 -3.3817764 -3.3814131 -3.3763822 -3.3759858 -2.0033226 -2.0032922 -2.0031959 -2.0031669 -2.0030900 -2.0030230 -2.0022931 -2.0022685 -2.0021878 -2.0021004 -1.4565320 -0.4282683 -0.3795463 -0.3518144 -0.2385329 -0.2061133 0.2273015 0.2581748 0.3186717 0.3192173 0.3302550 0.3473108 0.3982663 0.4397000 0.4524350 0.4540821 0.4580867 0.4694139 0.5736460 0.6172392 0.6419894 0.6678347 0.7493704 0.8237655 0.8923932 0.8990490 0.9380629 0.9583758 0.9872867 1.0749555 1.1022797 1.1081250 1.1482414 1.1711229 1.1763375 1.2158930 1.2220473 1.2547736 1.2922106 1.2945911 1.3196032 1.3709120 1.4472336 1.4561442 1.5185624 1.5745609 1.6393757 1.6945989 1.7566080 1.8013511 1.8688886 1.8887592 1.9060932 1.9746128 1.9813976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 650.911 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.64000 0.40000 528 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839188 -3.3832227 -3.3818028 -3.3811108 -3.3764123 -3.3759566 -2.0033267 -2.0032863 -2.0031984 -2.0031618 -2.0031122 -2.0030366 -2.0023164 -2.0022644 -2.0021946 -2.0021034 -1.4567057 -0.4251955 -0.3811033 -0.3529618 -0.2409865 -0.2047341 0.2310782 0.2586134 0.3160830 0.3180618 0.3287729 0.3505232 0.3940284 0.4393505 0.4566359 0.4574970 0.4601044 0.4712366 0.5725823 0.6118951 0.6442606 0.6668395 0.7524055 0.8289527 0.8900762 0.9009590 0.9229020 0.9628800 0.9971944 1.0680753 1.1024985 1.1210350 1.1302249 1.1630660 1.1824694 1.2124811 1.2295986 1.2575290 1.2898628 1.2936003 1.3237631 1.3534108 1.4479092 1.4623913 1.4955321 1.5813193 1.6495148 1.6960997 1.7624154 1.8095611 1.8576143 1.8926598 1.9196523 1.9628394 1.9804623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.40000 529 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841997 -3.3831949 -3.3818282 -3.3808300 -3.3764400 -3.3759295 -2.0033285 -2.0032783 -2.0031970 -2.0031519 -2.0031167 -2.0030398 -2.0023120 -2.0022700 -2.0021873 -2.0021152 -1.4568687 -0.4216071 -0.3826576 -0.3547083 -0.2435689 -0.2030941 0.2341919 0.2595120 0.3132625 0.3171464 0.3276359 0.3540280 0.3899728 0.4392104 0.4578083 0.4609916 0.4646008 0.4728570 0.5725331 0.6047128 0.6454775 0.6658714 0.7552263 0.8351853 0.8827458 0.9013915 0.9168477 0.9692929 1.0087202 1.0620823 1.0984198 1.1080051 1.1418848 1.1557312 1.1882703 1.2082454 1.2375843 1.2605504 1.2880368 1.2915831 1.3233745 1.3428426 1.4403107 1.4733381 1.4751238 1.5873574 1.6645609 1.6999686 1.7577682 1.8188140 1.8485765 1.8874702 1.9386184 1.9402219 1.9909314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.40000 530 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831698 -3.3818515 -3.3805778 -3.3764651 -3.3759054 -2.0033280 -2.0032740 -2.0032066 -2.0031556 -2.0031229 -2.0030440 -2.0023142 -2.0022830 -2.0021940 -2.0021269 -1.4570177 -0.4175736 -0.3841397 -0.3570487 -0.2461299 -0.2013295 0.2361126 0.2614348 0.3101323 0.3165612 0.3268663 0.3576470 0.3861736 0.4394510 0.4580912 0.4643117 0.4690051 0.4743932 0.5736325 0.5963937 0.6464463 0.6640260 0.7578401 0.8416880 0.8758996 0.8889811 0.9289642 0.9755127 1.0177978 1.0572062 1.0919342 1.0963667 1.1424068 1.1634227 1.1928681 1.2030405 1.2447842 1.2632864 1.2853498 1.2867864 1.3124077 1.3493021 1.4293783 1.4573699 1.4828283 1.5928061 1.6826200 1.7054015 1.7496205 1.8262568 1.8411750 1.8797596 1.9109378 1.9552809 1.9904706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.40000 531 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846757 -3.3831476 -3.3818715 -3.3803565 -3.3764871 -3.3758833 -2.0033139 -2.0032630 -2.0032069 -2.0031615 -2.0031159 -2.0030408 -2.0023131 -2.0022767 -2.0021834 -2.0021186 -1.4571495 -0.4131886 -0.3854805 -0.3599508 -0.2485269 -0.1995754 0.2367918 0.2644190 0.3067692 0.3164225 0.3263389 0.3611741 0.3827264 0.4401770 0.4580208 0.4673722 0.4721076 0.4762189 0.5758568 0.5879382 0.6476724 0.6604755 0.7604922 0.8467718 0.8665342 0.8835909 0.9443987 0.9810726 1.0168504 1.0550453 1.0844904 1.0963210 1.1354387 1.1760773 1.1947574 1.1996300 1.2508138 1.2651409 1.2739242 1.2856627 1.3060111 1.3610122 1.4185579 1.4424736 1.4896993 1.5984775 1.6925442 1.7193018 1.7440244 1.8245157 1.8417396 1.8660418 1.8863627 1.9654697 1.9727186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.40000 532 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848627 -3.3831292 -3.3818886 -3.3801711 -3.3765055 -3.3758654 -2.0033144 -2.0032596 -2.0031996 -2.0031453 -2.0031267 -2.0030636 -2.0023139 -2.0022718 -2.0021844 -2.0021195 -1.4572615 -0.4085838 -0.3866096 -0.3633443 -0.2506395 -0.1979568 0.2366465 0.2679771 0.3033449 0.3167631 0.3259107 0.3643726 0.3797293 0.4414218 0.4576090 0.4700431 0.4737254 0.4782808 0.5775650 0.5818098 0.6491629 0.6550878 0.7635291 0.8423983 0.8649069 0.8844196 0.9600980 0.9862669 1.0049501 1.0554520 1.0802309 1.1031017 1.1304130 1.1794460 1.1945831 1.2017317 1.2529698 1.2582792 1.2684927 1.2848935 1.3044765 1.3694631 1.4144130 1.4295450 1.4939784 1.6047818 1.6901535 1.7398737 1.7445728 1.8126232 1.8415913 1.8503231 1.8763984 1.9544627 1.9705688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.40000 533 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850103 -3.3831140 -3.3819022 -3.3800229 -3.3765199 -3.3758509 -2.0032972 -2.0032547 -2.0031982 -2.0031451 -2.0031175 -2.0030554 -2.0023052 -2.0022581 -2.0021897 -2.0021097 -1.4573513 -0.4039635 -0.3874428 -0.3670940 -0.2523714 -0.1965801 0.2361581 0.2715292 0.3000786 0.3175035 0.3254991 0.3669851 0.3773298 0.4431849 0.4568214 0.4722402 0.4746224 0.4797989 0.5724143 0.5848504 0.6477831 0.6512892 0.7671783 0.8306683 0.8713599 0.8889238 0.9720357 0.9822570 1.0009501 1.0571718 1.0738344 1.1102491 1.1331974 1.1727326 1.1991538 1.2043272 1.2402065 1.2593989 1.2686660 1.2842420 1.3053100 1.3678619 1.4167099 1.4258762 1.4953571 1.6116939 1.6848684 1.7389537 1.7649790 1.7963427 1.8261834 1.8567248 1.8752002 1.9384739 1.9699529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.76000 0.40000 534 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851184 -3.3831031 -3.3819122 -3.3799158 -3.3765299 -3.3758409 -2.0032905 -2.0032490 -2.0031918 -2.0031545 -2.0031282 -2.0030358 -2.0022973 -2.0022725 -2.0021721 -2.0021118 -1.4574168 -0.3997012 -0.3878545 -0.3709355 -0.2536532 -0.1955326 0.2356468 0.2746130 0.2972248 0.3184539 0.3250599 0.3687441 0.3757217 0.4453270 0.4556383 0.4738733 0.4752695 0.4804617 0.5675873 0.5898369 0.6406787 0.6526408 0.7713568 0.8193263 0.8775395 0.8972606 0.9646417 0.9778242 1.0147336 1.0608996 1.0654251 1.1069294 1.1473452 1.1652610 1.2016346 1.2058025 1.2273280 1.2611717 1.2687570 1.2835257 1.3070156 1.3611155 1.4086843 1.4427438 1.4933799 1.6190087 1.6800201 1.7306729 1.7737112 1.7868341 1.8249466 1.8594413 1.8827932 1.9252157 1.9620476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 855.118 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.40000 535 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851844 -3.3830972 -3.3819184 -3.3798518 -3.3765365 -3.3758350 -2.0032898 -2.0032509 -2.0031918 -2.0031626 -2.0031385 -2.0030413 -2.0023008 -2.0022900 -2.0021727 -2.0021176 -1.4574568 -0.3965204 -0.3876997 -0.3742740 -0.2544391 -0.1948783 0.2352873 0.2768085 0.2951495 0.3193045 0.3246544 0.3695356 0.3750027 0.4474957 0.4541903 0.4748771 0.4757460 0.4805131 0.5646049 0.5943760 0.6345933 0.6536922 0.7753541 0.8107119 0.8812341 0.9088423 0.9470887 0.9800647 1.0306229 1.0557208 1.0673719 1.0974523 1.1585488 1.1667560 1.1977027 1.2055447 1.2196439 1.2619312 1.2683518 1.2826433 1.3089302 1.3553155 1.4032182 1.4604410 1.4874619 1.6258199 1.6765407 1.7183078 1.7743067 1.7827561 1.8327172 1.8614597 1.8949226 1.9163633 1.9467743 1.9985534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.40000 536 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852058 -3.3830957 -3.3819206 -3.3798300 -3.3765388 -3.3758330 -2.0032971 -2.0032503 -2.0032046 -2.0031646 -2.0031419 -2.0030558 -2.0023072 -2.0022885 -2.0021754 -2.0021257 -1.4574702 -0.3953445 -0.3873832 -0.3757687 -0.2547037 -0.1946560 0.2351605 0.2776339 0.2943599 0.3196616 0.3244724 0.3696982 0.3748605 0.4486548 0.4532941 0.4752164 0.4759444 0.4804389 0.5636136 0.5963666 0.6320482 0.6540737 0.7772400 0.8072409 0.8824307 0.9174957 0.9364922 0.9806668 1.0429969 1.0458352 1.0728821 1.0902964 1.1579631 1.1787150 1.1885956 1.2057160 1.2176169 1.2620293 1.2683061 1.2821729 1.3098021 1.3530941 1.4013388 1.4721893 1.4800325 1.6287683 1.6751412 1.7124741 1.7766817 1.7786489 1.8363899 1.8631634 1.9012327 1.9164904 1.9350637 1.9971665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.00000 0.42000 537 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831823 -3.3830936 -3.3819381 -3.3818492 -3.3763180 -3.3760497 -2.0033341 -2.0033136 -2.0032011 -2.0031716 -2.0030786 -2.0030292 -2.0022975 -2.0022762 -2.0022022 -2.0021034 -1.4561830 -0.4327319 -0.3768466 -0.3510102 -0.2350939 -0.2070394 0.2200416 0.2557058 0.3221961 0.3247707 0.3331074 0.3419482 0.4068292 0.4391256 0.4428127 0.4479739 0.4563185 0.4658589 0.5800367 0.6211113 0.6326521 0.6707885 0.7421680 0.8186820 0.8772177 0.9136734 0.9453531 0.9710255 0.9787072 1.0800080 1.0822025 1.1258852 1.1625707 1.1790289 1.1831569 1.2141569 1.2203901 1.2491876 1.2949078 1.2978232 1.3167768 1.3822783 1.4311558 1.4717579 1.5585531 1.5649223 1.6247179 1.6994448 1.7143423 1.7808066 1.8506613 1.8980016 1.9192556 1.9732187 1.9952321 1.9969370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.02000 0.42000 538 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831778 -3.3827916 -3.3822415 -3.3818559 -3.3762838 -3.3760826 -2.0033322 -2.0032952 -2.0032040 -2.0031784 -2.0030683 -2.0030425 -2.0023031 -2.0022792 -2.0022005 -2.0020930 -1.4560320 -0.4342020 -0.3757371 -0.3510687 -0.2338688 -0.2072282 0.2172418 0.2544965 0.3239751 0.3272987 0.3338476 0.3400484 0.4110355 0.4354420 0.4416834 0.4455412 0.4556682 0.4641195 0.5827373 0.6196872 0.6304686 0.6701313 0.7396251 0.8200039 0.8721107 0.9161815 0.9470895 0.9764458 0.9816890 1.0711509 1.0897464 1.1330290 1.1539036 1.1815115 1.1874483 1.2153209 1.2215878 1.2492287 1.2952977 1.3000950 1.3164688 1.3747569 1.4297199 1.4924399 1.5535332 1.5882141 1.6219855 1.6853338 1.7041881 1.7620907 1.8395016 1.9027219 1.9277949 1.9695817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.04000 0.42000 539 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832099 -3.3825868 -3.3824469 -3.3818256 -3.3762485 -3.3761157 -2.0033229 -2.0032945 -2.0031941 -2.0031670 -2.0030478 -2.0030388 -2.0022986 -2.0022800 -2.0021798 -2.0020895 -1.4558824 -0.4350223 -0.3748506 -0.3516722 -0.2329583 -0.2070508 0.2153297 0.2525195 0.3260977 0.3297288 0.3332345 0.3394723 0.4146711 0.4296473 0.4429827 0.4441488 0.4546221 0.4628851 0.5850142 0.6142285 0.6312309 0.6658819 0.7381061 0.8260176 0.8685085 0.9121320 0.9512868 0.9772391 0.9884199 1.0714824 1.0970296 1.1390859 1.1461872 1.1806655 1.1909537 1.2178020 1.2225139 1.2479310 1.2949524 1.3029122 1.3162316 1.3724680 1.4265264 1.5168107 1.5516812 1.5988901 1.6306193 1.6560157 1.7098446 1.7409706 1.8316484 1.8998478 1.9309918 1.9732262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.06000 0.42000 540 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832436 -3.3829341 -3.3821013 -3.3817937 -3.3762143 -3.3761486 -2.0033222 -2.0032930 -2.0031950 -2.0031651 -2.0030394 -2.0030318 -2.0022948 -2.0022844 -2.0021795 -2.0020837 -1.4557366 -0.4351834 -0.3742182 -0.3528022 -0.2322897 -0.2066009 0.2144363 0.2498659 0.3284109 0.3315863 0.3319317 0.3398556 0.4172445 0.4239685 0.4440336 0.4448252 0.4530496 0.4623958 0.5858086 0.6084006 0.6324505 0.6583091 0.7379169 0.8360697 0.8667066 0.9036540 0.9584026 0.9712584 0.9986394 1.0803722 1.0991301 1.1377561 1.1512293 1.1789430 1.1922044 1.2196100 1.2232511 1.2418431 1.2935872 1.3042163 1.3161734 1.3811041 1.4211979 1.5348714 1.5583436 1.5965164 1.6271467 1.6500350 1.7066810 1.7317642 1.8242822 1.8939070 1.9257392 1.9830292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.08000 0.42000 541 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832775 -3.3832768 -3.3817620 -3.3817613 -3.3761814 -3.3761807 -2.0033234 -2.0033022 -2.0031970 -2.0031556 -2.0030279 -2.0030264 -2.0022925 -2.0022905 -2.0021740 -2.0020814 -1.4555969 -0.4346875 -0.3738508 -0.3544384 -0.2317930 -0.2059695 0.2146046 0.2467534 0.3289343 0.3317831 0.3331171 0.3407624 0.4182661 0.4188209 0.4455822 0.4468373 0.4511920 0.4625866 0.5835985 0.6045758 0.6327674 0.6490663 0.7389862 0.8488246 0.8667170 0.8936977 0.9621538 0.9680588 1.0098401 1.0868275 1.1005543 1.1405956 1.1585769 1.1788700 1.1907484 1.2202197 1.2247690 1.2312689 1.2912525 1.3034523 1.3200623 1.3975845 1.4142638 1.5375875 1.5683085 1.5975599 1.6090886 1.6574996 1.7008477 1.7393585 1.8159420 1.8876882 1.9201334 1.9852068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.10000 0.42000 542 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836097 -3.3833105 -3.3817311 -3.3814331 -3.3762135 -3.3761484 -2.0033425 -2.0033119 -2.0032072 -2.0031513 -2.0030334 -2.0030304 -2.0022944 -2.0022911 -2.0021770 -2.0020904 -1.4554652 -0.4335473 -0.3737396 -0.3565607 -0.2314289 -0.2052179 0.2157908 0.2434591 0.3271277 0.3325163 0.3348274 0.3422153 0.4135985 0.4186452 0.4469707 0.4489455 0.4508348 0.4632599 0.5783367 0.6025686 0.6304066 0.6413803 0.7410712 0.8619038 0.8678786 0.8859462 0.9531102 0.9795784 1.0190917 1.0802878 1.1131571 1.1446648 1.1647385 1.1787700 1.1892955 1.2186244 1.2200854 1.2287799 1.2882476 1.3029179 1.3270198 1.4029251 1.4196334 1.5322295 1.5547045 1.5961287 1.6273867 1.6460617 1.7119663 1.7510206 1.8063399 1.8830968 1.9161545 1.9819660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.12000 0.42000 543 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839267 -3.3833426 -3.3817014 -3.3811204 -3.3762437 -3.3761171 -2.0033366 -2.0033076 -2.0032047 -2.0031457 -2.0030351 -2.0030177 -2.0022941 -2.0022857 -2.0021632 -2.0020939 -1.4553432 -0.4317860 -0.3738565 -0.3591471 -0.2311918 -0.2043717 0.2178466 0.2402929 0.3251344 0.3312934 0.3374272 0.3440276 0.4090465 0.4182036 0.4456694 0.4504975 0.4546697 0.4642393 0.5718018 0.5995353 0.6249362 0.6376938 0.7439922 0.8625651 0.8756973 0.8876321 0.9455375 0.9917315 1.0238034 1.0751792 1.1252605 1.1466481 1.1689636 1.1723939 1.1962622 1.2102046 1.2190779 1.2335769 1.2855364 1.3033528 1.3361751 1.3920806 1.4398838 1.5170669 1.5384306 1.5996196 1.6260255 1.6624354 1.7257160 1.7642372 1.7963662 1.8810757 1.9139512 1.9771337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.14000 0.42000 544 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842224 -3.3833722 -3.3816738 -3.3808297 -3.3762720 -3.3760887 -2.0033382 -2.0033047 -2.0032031 -2.0031536 -2.0030288 -2.0030118 -2.0023135 -2.0022889 -2.0021705 -2.0021011 -1.4552323 -0.4294384 -0.3741599 -0.3621714 -0.2310952 -0.2034390 0.2204585 0.2376266 0.3230322 0.3293711 0.3397474 0.3459629 0.4049193 0.4176530 0.4435674 0.4525268 0.4591540 0.4654037 0.5653744 0.5932827 0.6207460 0.6351366 0.7477258 0.8570000 0.8817475 0.9002231 0.9402760 1.0009734 1.0249475 1.0756262 1.1276007 1.1511631 1.1603805 1.1787295 1.2034750 1.2056968 1.2184070 1.2393882 1.2830004 1.3038920 1.3448982 1.3811782 1.4582155 1.4959620 1.5249430 1.6069229 1.6157143 1.6951661 1.7347127 1.7779190 1.7883292 1.8813202 1.9129445 1.9714862 1.9962234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.58000 0.16000 0.42000 545 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844926 -3.3833988 -3.3816491 -3.3805638 -3.3762975 -3.3760624 -2.0033378 -2.0033081 -2.0032009 -2.0031532 -2.0030281 -2.0030026 -2.0023142 -2.0022866 -2.0021678 -2.0021002 -1.4551335 -0.4265516 -0.3745987 -0.3655980 -0.2311485 -0.2024285 0.2229907 0.2360528 0.3205945 0.3274581 0.3414087 0.3479813 0.4012334 0.4172694 0.4414483 0.4546165 0.4632426 0.4667933 0.5598029 0.5848326 0.6182937 0.6321224 0.7523770 0.8526071 0.8854581 0.9149604 0.9382764 1.0017405 1.0292074 1.0791719 1.1211223 1.1529033 1.1622895 1.1859246 1.1981539 1.2092199 1.2234445 1.2449931 1.2813361 1.3046591 1.3438574 1.3798809 1.4647497 1.4841884 1.5109099 1.6010637 1.6288781 1.7217839 1.7419539 1.7837419 1.7924845 1.8826847 1.9112369 1.9627449 1.9769075 1.9976449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1230.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.18000 0.42000 546 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847332 -3.3834220 -3.3816270 -3.3803274 -3.3763202 -3.3760394 -2.0033347 -2.0033073 -2.0031979 -2.0031541 -2.0030334 -2.0029839 -2.0023075 -2.0022948 -2.0021842 -2.0020944 -1.4550476 -0.4231865 -0.3751236 -0.3693743 -0.2313412 -0.2013706 0.2244045 0.2364550 0.3176039 0.3261484 0.3422015 0.3500689 0.3979911 0.4172084 0.4393791 0.4566623 0.4658990 0.4688882 0.5555546 0.5763211 0.6154680 0.6289156 0.7580989 0.8504364 0.8869632 0.9271750 0.9403979 0.9990819 1.0319927 1.0832953 1.1179993 1.1502589 1.1704136 1.1903668 1.1950249 1.2075767 1.2328549 1.2495845 1.2807088 1.3047466 1.3308487 1.3894125 1.4497941 1.4937966 1.4968819 1.5980753 1.6486764 1.7224449 1.7655430 1.7845635 1.8064390 1.8828577 1.9048692 1.9436571 1.9573388 1.9937968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.20000 0.42000 547 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849409 -3.3834424 -3.3816081 -3.3801252 -3.3763402 -3.3760197 -2.0033525 -2.0033033 -2.0032018 -2.0031670 -2.0030317 -2.0029859 -2.0023139 -2.0022878 -2.0021859 -2.0020895 -1.4549754 -0.4194226 -0.3757370 -0.3733783 -0.2316369 -0.2003193 0.2243566 0.2389237 0.3142018 0.3256517 0.3421288 0.3520869 0.3952123 0.4175550 0.4373306 0.4585675 0.4670806 0.4713476 0.5528396 0.5691268 0.6106721 0.6264136 0.7649634 0.8497400 0.8869408 0.9343880 0.9447249 1.0015048 1.0260851 1.0895647 1.1226195 1.1487565 1.1751878 1.1846005 1.1999468 1.2064033 1.2390629 1.2544888 1.2821618 1.3016045 1.3187687 1.3948448 1.4375349 1.4856494 1.5042225 1.6010711 1.6694647 1.7148823 1.7824606 1.7918460 1.8215234 1.8768788 1.8945914 1.9228520 1.9443114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.22000 0.42000 548 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851100 -3.3834599 -3.3815925 -3.3799605 -3.3763570 -3.3760030 -2.0033664 -2.0033099 -2.0032028 -2.0031701 -2.0030486 -2.0029969 -2.0023273 -2.0023156 -2.0021935 -2.0020980 -1.4549172 -0.4153701 -0.3780053 -0.3758963 -0.2319800 -0.1993472 0.2236768 0.2422948 0.3107763 0.3259133 0.3413206 0.3538728 0.3929313 0.4183342 0.4352646 0.4602393 0.4676549 0.4731498 0.5513709 0.5643148 0.6038297 0.6248692 0.7728430 0.8485914 0.8875904 0.9380275 0.9470821 1.0042852 1.0217991 1.0971044 1.1325074 1.1481236 1.1732623 1.1780487 1.2011061 1.2106486 1.2377329 1.2616536 1.2845829 1.2944245 1.3153776 1.3875596 1.4305709 1.4836720 1.5119885 1.6102979 1.6846388 1.7123628 1.7851438 1.7975395 1.8328549 1.8621750 1.8933251 1.9122495 1.9382187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.24000 0.42000 549 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852392 -3.3834726 -3.3815799 -3.3798324 -3.3763694 -3.3759903 -2.0033410 -2.0033087 -2.0031972 -2.0031698 -2.0030454 -2.0029801 -2.0023157 -2.0022957 -2.0021922 -2.0021072 -1.4548733 -0.4112014 -0.3822348 -0.3764158 -0.2323073 -0.1985316 0.2229820 0.2455550 0.3077335 0.3267878 0.3399737 0.3552982 0.3911914 0.4195031 0.4331810 0.4616169 0.4679135 0.4741591 0.5501380 0.5630830 0.5958443 0.6239221 0.7813070 0.8451820 0.8908208 0.9385691 0.9493471 0.9910635 1.0376749 1.1031297 1.1432371 1.1480659 1.1650941 1.1737832 1.2028151 1.2142900 1.2328522 1.2668083 1.2826872 1.2974682 1.3164986 1.3737119 1.4214398 1.4914134 1.5173158 1.6252089 1.6855570 1.7237042 1.7819440 1.7876528 1.8356926 1.8490883 1.9022093 1.9126493 1.9421315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.26000 0.42000 550 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853265 -3.3834814 -3.3815717 -3.3797475 -3.3763778 -3.3759820 -2.0033553 -2.0033088 -2.0031942 -2.0031742 -2.0030491 -2.0029788 -2.0023327 -2.0022998 -2.0021935 -2.0021159 -1.4548440 -0.4072646 -0.3862618 -0.3767278 -0.2325619 -0.1979437 0.2224828 0.2480771 0.3054398 0.3280167 0.3383939 0.3562785 0.3900096 0.4208815 0.4312091 0.4625989 0.4679774 0.4745744 0.5486993 0.5655422 0.5876796 0.6233378 0.7893661 0.8398986 0.8959829 0.9381849 0.9523059 0.9758410 1.0589173 1.1060104 1.1381716 1.1511127 1.1660012 1.1706883 1.2020257 1.2119045 1.2314685 1.2664331 1.2829896 1.3066264 1.3185145 1.3595740 1.4111460 1.5011530 1.5204802 1.6441222 1.6822757 1.7313313 1.7653196 1.7866113 1.8275353 1.8443847 1.9065956 1.9221946 1.9562839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.28000 0.42000 551 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853707 -3.3834856 -3.3815676 -3.3797046 -3.3763819 -3.3759778 -2.0033678 -2.0033058 -2.0031913 -2.0031772 -2.0030650 -2.0029572 -2.0023486 -2.0022995 -2.0022050 -2.0021112 -1.4548293 -0.4044518 -0.3891228 -0.3768858 -0.2327006 -0.1976358 0.2222314 0.2494501 0.3041996 0.3290506 0.3371753 0.3567766 0.3894136 0.4219869 0.4298118 0.4631212 0.4679673 0.4746928 0.5477553 0.5698939 0.5806673 0.6230516 0.7949112 0.8354762 0.9000662 0.9386717 0.9559381 0.9636970 1.0789751 1.1027899 1.1272067 1.1535443 1.1640011 1.1804937 1.1944373 1.2101563 1.2326396 1.2645468 1.2847378 1.3153876 1.3195828 1.3491633 1.4044167 1.5072601 1.5218538 1.6608445 1.6831599 1.7172355 1.7682883 1.7837791 1.8183591 1.8436788 1.9079857 1.9315994 1.9651944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 847.693 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.60000 0.42000 552 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834736 -3.3831002 -3.3819302 -3.3815574 -3.3763501 -3.3760172 -2.0033252 -2.0033006 -2.0032026 -2.0031750 -2.0030850 -2.0030352 -2.0022992 -2.0022725 -2.0021870 -2.0021016 -1.4563327 -0.4306317 -0.3781317 -0.3515175 -0.2366692 -0.2064287 0.2234970 0.2562520 0.3206851 0.3221886 0.3317313 0.3446566 0.4024123 0.4385562 0.4483540 0.4510131 0.4568492 0.4677874 0.5774825 0.6185469 0.6366228 0.6690149 0.7452455 0.8215246 0.8836808 0.9060463 0.9416898 0.9637366 0.9836640 1.0724295 1.0980868 1.1194462 1.1573337 1.1781838 1.1812837 1.2163281 1.2182257 1.2503067 1.2931631 1.2965075 1.3190285 1.3828599 1.4342465 1.4585223 1.5383023 1.5658728 1.6301290 1.6976201 1.7405265 1.7918219 1.8671254 1.8852087 1.9146584 1.9695971 1.9884743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 626.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.62000 0.42000 553 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837860 -3.3830710 -3.3819569 -3.3812454 -3.3763811 -3.3759866 -2.0033224 -2.0032937 -2.0032021 -2.0031624 -2.0030834 -2.0030294 -2.0023160 -2.0022703 -2.0021863 -2.0021022 -1.4564784 -0.4279335 -0.3795337 -0.3526055 -0.2385655 -0.2054061 0.2272448 0.2564752 0.3190957 0.3196673 0.3303941 0.3478135 0.3980172 0.4378004 0.4536386 0.4543388 0.4578539 0.4696662 0.5754409 0.6138862 0.6394799 0.6666644 0.7485120 0.8270600 0.8914705 0.8969437 0.9299598 0.9648384 0.9927189 1.0650214 1.1137595 1.1176034 1.1405568 1.1719198 1.1885742 1.2154097 1.2217996 1.2528378 1.2909208 1.2958881 1.3234537 1.3712232 1.4426762 1.4512914 1.5121982 1.5734790 1.6385557 1.6990026 1.7592816 1.7974783 1.8720818 1.8862423 1.9124823 1.9655596 1.9785007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.42000 554 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840796 -3.3830423 -3.3819836 -3.3809527 -3.3764097 -3.3759584 -2.0033276 -2.0032841 -2.0031985 -2.0031526 -2.0031037 -2.0030331 -2.0023206 -2.0022780 -2.0021925 -2.0021084 -1.4566172 -0.4246821 -0.3809864 -0.3542837 -0.2406914 -0.2040469 0.2307618 0.2569396 0.3160342 0.3184137 0.3294104 0.3512422 0.3937804 0.4373234 0.4559057 0.4577784 0.4614438 0.4713770 0.5741924 0.6074410 0.6407908 0.6647850 0.7517635 0.8337238 0.8882384 0.8995101 0.9168645 0.9704528 1.0038739 1.0588800 1.1095271 1.1192350 1.1388571 1.1645995 1.1947292 1.2117839 1.2288767 1.2563648 1.2888848 1.2948082 1.3280137 1.3558037 1.4433996 1.4551482 1.4873392 1.5803932 1.6516779 1.7025939 1.7632919 1.8066091 1.8625424 1.8941933 1.9194373 1.9528112 1.9789467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.42000 555 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843480 -3.3830160 -3.3820084 -3.3806857 -3.3764361 -3.3759329 -2.0033312 -2.0032801 -2.0032078 -2.0031546 -2.0031156 -2.0030380 -2.0023131 -2.0022855 -2.0021915 -2.0021246 -1.4567462 -0.4209364 -0.3824210 -0.3565487 -0.2429172 -0.2024681 0.2334375 0.2582959 0.3123436 0.3176450 0.3287742 0.3547943 0.3897901 0.4372375 0.4562431 0.4611711 0.4661744 0.4729140 0.5739416 0.5995703 0.6414400 0.6628425 0.7549282 0.8403631 0.8821280 0.8927481 0.9208810 0.9764740 1.0147025 1.0541958 1.1014145 1.1068649 1.1519822 1.1608625 1.1987671 1.2077651 1.2366406 1.2601882 1.2868684 1.2922579 1.3233965 1.3518395 1.4357716 1.4610527 1.4686990 1.5864290 1.6698811 1.7071328 1.7567572 1.8182367 1.8551678 1.8896240 1.9241397 1.9400485 1.9888842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.42000 556 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845868 -3.3829925 -3.3820305 -3.3804489 -3.3764599 -3.3759101 -2.0033312 -2.0032759 -2.0032090 -2.0031623 -2.0031211 -2.0030432 -2.0023157 -2.0022854 -2.0021935 -2.0021259 -1.4568627 -0.4167747 -0.3837696 -0.3593761 -0.2451028 -0.2008040 0.2349046 0.2609085 0.3082969 0.3173215 0.3283210 0.3582963 0.3861272 0.4376250 0.4561436 0.4643540 0.4700819 0.4744470 0.5748025 0.5911056 0.6422639 0.6597651 0.7581330 0.8454942 0.8768414 0.8819176 0.9357422 0.9816503 1.0193292 1.0517389 1.0908748 1.1045401 1.1466404 1.1731317 1.1986529 1.2057387 1.2438045 1.2638130 1.2839118 1.2864578 1.3126961 1.3614553 1.4268018 1.4429851 1.4752515 1.5924249 1.6884397 1.7130511 1.7498235 1.8249590 1.8508697 1.8797375 1.8998450 1.9526731 1.9760505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1018.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.70000 0.42000 557 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847918 -3.3829721 -3.3820491 -3.3802447 -3.3764798 -3.3758904 -2.0033195 -2.0032652 -2.0032060 -2.0031568 -2.0031153 -2.0030380 -2.0023158 -2.0022768 -2.0021884 -2.0021243 -1.4569641 -0.4123017 -0.3849659 -0.3627105 -0.2471175 -0.1991871 0.2353300 0.2645548 0.3040762 0.3174968 0.3278908 0.3615504 0.3828792 0.4385461 0.4557436 0.4672227 0.4724889 0.4762678 0.5765818 0.5832326 0.6435033 0.6550118 0.7616697 0.8443851 0.8716358 0.8807323 0.9525621 0.9863565 1.0115850 1.0525933 1.0888764 1.1056539 1.1402132 1.1819229 1.1956138 1.2072685 1.2496559 1.2667147 1.2709943 1.2851645 1.3079056 1.3727736 1.4192106 1.4269386 1.4819382 1.5991496 1.6942978 1.7294282 1.7475937 1.8201716 1.8516922 1.8612216 1.8847254 1.9559987 1.9642658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.42000 558 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849594 -3.3829550 -3.3820649 -3.3800777 -3.3764964 -3.3758732 -2.0033080 -2.0032622 -2.0032067 -2.0031492 -2.0031114 -2.0030497 -2.0023179 -2.0022706 -2.0021883 -2.0021097 -1.4570482 -0.4076689 -0.3859427 -0.3664499 -0.2488523 -0.1977381 0.2351732 0.2686865 0.2998511 0.3181598 0.3273777 0.3643401 0.3801553 0.4400242 0.4550060 0.4696525 0.4736774 0.4779626 0.5747807 0.5811398 0.6450237 0.6487576 0.7658446 0.8345901 0.8748587 0.8839370 0.9673366 0.9907268 0.9983499 1.0549797 1.0864249 1.1133536 1.1362842 1.1792685 1.1986690 1.2091214 1.2497776 1.2596173 1.2686749 1.2843433 1.3071733 1.3760591 1.4108758 1.4250835 1.4864377 1.6068677 1.6897298 1.7465394 1.7543644 1.8042111 1.8351987 1.8635734 1.8800615 1.9388017 1.9703851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.74000 0.42000 559 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850880 -3.3829426 -3.3820765 -3.3799502 -3.3765089 -3.3758610 -2.0033051 -2.0032573 -2.0032013 -2.0031589 -2.0031235 -2.0030313 -2.0023017 -2.0022767 -2.0021835 -2.0021129 -1.4571131 -0.4031231 -0.3866215 -0.3704049 -0.2502218 -0.1965586 0.2348224 0.2728188 0.2957822 0.3192098 0.3267156 0.3664604 0.3780916 0.4419956 0.4538747 0.4715674 0.4743715 0.4789118 0.5695759 0.5848772 0.6417472 0.6465468 0.7708418 0.8224315 0.8800052 0.8913900 0.9744794 0.9762292 1.0088723 1.0584012 1.0803620 1.1160785 1.1421438 1.1725297 1.2023049 1.2108422 1.2373463 1.2609189 1.2692578 1.2835459 1.3082807 1.3699835 1.4008314 1.4390895 1.4882689 1.6154271 1.6837118 1.7444035 1.7697655 1.7899870 1.8235151 1.8673197 1.8852589 1.9242766 1.9706231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 638.550 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.42000 560 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851755 -3.3829336 -3.3820848 -3.3798644 -3.3765169 -3.3758526 -2.0033127 -2.0032531 -2.0031851 -2.0031593 -2.0031297 -2.0030356 -2.0023023 -2.0022870 -2.0021848 -2.0021143 -1.4571572 -0.3991376 -0.3868963 -0.3741883 -0.2511657 -0.1957272 0.2345023 0.2765727 0.2920903 0.3204313 0.3259316 0.3677776 0.3767940 0.4442868 0.4523381 0.4728844 0.4748706 0.4791338 0.5658948 0.5890640 0.6352095 0.6477737 0.7765379 0.8112076 0.8835600 0.9026959 0.9568562 0.9782108 1.0265148 1.0624655 1.0733965 1.1074460 1.1575807 1.1681539 1.2016759 1.2114995 1.2262765 1.2636828 1.2689710 1.2820527 1.3104724 1.3622791 1.3937231 1.4560618 1.4868183 1.6245810 1.6786249 1.7312509 1.7723182 1.7890481 1.8239265 1.8685743 1.8986617 1.9129094 1.9607809 1.9952261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.42000 561 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852188 -3.3829296 -3.3820886 -3.3798212 -3.3765209 -3.3758483 -2.0032920 -2.0032499 -2.0031749 -2.0031575 -2.0031295 -2.0030413 -2.0022962 -2.0022923 -2.0021712 -2.0021149 -1.4571795 -0.3966232 -0.3867607 -0.3768790 -0.2516465 -0.1952977 0.2343228 0.2792871 0.2894046 0.3214031 0.3252430 0.3683438 0.3762270 0.4463831 0.4506946 0.4735602 0.4751762 0.4790357 0.5640540 0.5920331 0.6309721 0.6484573 0.7816793 0.8031394 0.8853848 0.9148315 0.9411761 0.9790711 1.0422058 1.0596951 1.0740686 1.0962539 1.1644292 1.1755138 1.1941530 1.2113627 1.2214993 1.2659666 1.2680507 1.2810738 1.3124728 1.3573869 1.3900951 1.4708010 1.4811864 1.6319054 1.6753490 1.7187252 1.7765532 1.7839783 1.8295711 1.8707758 1.9037074 1.9183299 1.9421954 1.9920507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.00000 0.44000 562 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830307 -3.3829396 -3.3820926 -3.3820019 -3.3762841 -3.3760823 -2.0033320 -2.0032938 -2.0032008 -2.0031709 -2.0030639 -2.0030302 -2.0022992 -2.0022787 -2.0022002 -2.0020916 -1.4560496 -0.4342738 -0.3758594 -0.3508144 -0.2343878 -0.2066919 0.2171924 0.2541905 0.3239845 0.3279250 0.3340687 0.3394415 0.4111736 0.4382875 0.4387834 0.4453879 0.4557202 0.4644373 0.5852308 0.6214411 0.6265507 0.6730532 0.7386276 0.8170238 0.8707689 0.9178652 0.9454567 0.9763918 0.9796648 1.0791864 1.0818937 1.1367275 1.1570210 1.1838310 1.1870074 1.2146140 1.2218779 1.2499412 1.2962628 1.2994040 1.3168333 1.3700513 1.4287597 1.4926109 1.5503568 1.5863076 1.6207831 1.6846317 1.7018522 1.7652496 1.8380788 1.9138340 1.9286188 1.9732100 1.9900325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.02000 0.44000 563 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830250 -3.3826345 -3.3823985 -3.3820092 -3.3762497 -3.3761151 -2.0033248 -2.0032871 -2.0031967 -2.0031743 -2.0030615 -2.0030431 -2.0022972 -2.0022795 -2.0021994 -2.0020925 -1.4559351 -0.4353035 -0.3750326 -0.3509239 -0.2336314 -0.2066585 0.2151417 0.2531365 0.3258017 0.3301006 0.3341672 0.3379322 0.4153691 0.4322666 0.4403176 0.4433852 0.4552602 0.4630708 0.5882297 0.6173892 0.6267050 0.6721855 0.7367132 0.8188785 0.8668819 0.9182377 0.9472476 0.9786427 0.9843690 1.0739040 1.0899052 1.1424729 1.1473839 1.1847809 1.1902892 1.2147482 1.2226883 1.2525984 1.2966176 1.3017058 1.3160352 1.3616660 1.4275776 1.5183983 1.5472192 1.5995004 1.6283903 1.6543061 1.7054573 1.7427595 1.8324110 1.9160256 1.9352523 1.9710655 1.9944380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 809.798 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.794 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.04000 0.44000 564 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830568 -3.3827445 -3.3822893 -3.3819784 -3.3762149 -3.3761485 -2.0033213 -2.0032906 -2.0031960 -2.0031649 -2.0030404 -2.0030330 -2.0022947 -2.0022846 -2.0021803 -2.0020845 -1.4558236 -0.4356727 -0.3744551 -0.3515799 -0.2330894 -0.2063680 0.2140911 0.2513569 0.3279375 0.3317081 0.3328981 0.3380106 0.4187257 0.4263522 0.4421421 0.4427339 0.4542829 0.4623986 0.5905424 0.6102784 0.6291894 0.6672776 0.7360193 0.8257228 0.8644398 0.9124474 0.9513323 0.9798700 0.9884813 1.0776622 1.0954549 1.1383664 1.1511255 1.1834037 1.1920722 1.2155828 1.2233998 1.2503227 1.2955072 1.3049018 1.3133993 1.3653147 1.4243181 1.5371373 1.5539954 1.5976591 1.6255772 1.6473108 1.7062776 1.7269507 1.8273810 1.9107610 1.9329236 1.9782512 1.9991393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.06000 0.44000 565 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830906 -3.3830899 -3.3819467 -3.3819460 -3.3761819 -3.3761811 -2.0033353 -2.0033002 -2.0032040 -2.0031657 -2.0030351 -2.0030291 -2.0022946 -2.0022933 -2.0021758 -2.0020832 -1.4557168 -0.4353786 -0.3741432 -0.3527683 -0.2327002 -0.2058978 0.2141054 0.2489737 0.3301297 0.3303460 0.3335883 0.3387416 0.4205732 0.4208506 0.4436707 0.4444098 0.4527908 0.4624961 0.5906720 0.6043772 0.6310858 0.6593087 0.7366081 0.8366208 0.8636981 0.9029145 0.9584286 0.9721343 0.9986784 1.0840004 1.0976878 1.1392547 1.1578391 1.1817884 1.1911108 1.2170796 1.2237301 1.2411518 1.2932354 1.3045787 1.3145243 1.3797641 1.4192531 1.5376477 1.5702496 1.5921193 1.6097740 1.6552375 1.7016508 1.7316756 1.8211993 1.9025456 1.9262295 1.9820763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.08000 0.44000 566 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834281 -3.3831236 -3.3819151 -3.3816117 -3.3762146 -3.3761482 -2.0033414 -2.0033089 -2.0032094 -2.0031600 -2.0030368 -2.0030343 -2.0022951 -2.0022921 -2.0021808 -2.0020915 -1.4556164 -0.4344297 -0.3740923 -0.3544730 -0.2324306 -0.2052976 0.2151618 0.2462235 0.3279979 0.3322752 0.3340946 0.3401461 0.4154629 0.4212492 0.4458833 0.4471768 0.4512278 0.4631647 0.5864814 0.6019946 0.6313030 0.6506183 0.7382561 0.8497325 0.8650258 0.8924476 0.9620155 0.9686095 1.0086338 1.0788541 1.1090007 1.1445596 1.1637988 1.1819012 1.1876499 1.2188925 1.2245946 1.2286581 1.2902466 1.3030927 1.3204770 1.3982611 1.4128838 1.5322244 1.5554699 1.5939027 1.6258095 1.6436701 1.7102622 1.7457736 1.8131897 1.8945785 1.9207922 1.9790342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.10000 0.44000 567 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837534 -3.3831556 -3.3818848 -3.3812898 -3.3762456 -3.3761165 -2.0033351 -2.0033080 -2.0032060 -2.0031491 -2.0030381 -2.0030288 -2.0022934 -2.0022871 -2.0021763 -2.0020952 -1.4555234 -0.4328445 -0.3742785 -0.3566767 -0.2322806 -0.2045833 0.2171374 0.2434101 0.3258848 0.3314393 0.3360972 0.3420674 0.4105969 0.4209429 0.4474013 0.4491433 0.4524002 0.4641794 0.5797562 0.6008774 0.6284403 0.6443162 0.7407187 0.8596159 0.8710780 0.8843750 0.9528140 0.9797071 1.0157827 1.0716551 1.1230638 1.1475232 1.1675304 1.1801206 1.1889565 1.2162260 1.2195573 1.2291705 1.2874051 1.3028314 1.3286670 1.4005336 1.4218362 1.5160392 1.5397075 1.5964751 1.6246066 1.6594251 1.7216235 1.7636018 1.8036787 1.8889545 1.9171020 1.9744368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.12000 0.44000 568 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840600 -3.3831857 -3.3818565 -3.3809870 -3.3762749 -3.3760864 -2.0033352 -2.0033037 -2.0032062 -2.0031439 -2.0030377 -2.0030219 -2.0023060 -2.0022812 -2.0021683 -2.0020943 -1.4554389 -0.4306532 -0.3746615 -0.3593585 -0.2322702 -0.2037522 0.2197707 0.2408998 0.3237502 0.3293246 0.3383262 0.3442271 0.4061403 0.4203700 0.4461186 0.4511717 0.4568838 0.4653695 0.5728639 0.5975759 0.6239180 0.6409605 0.7438859 0.8594991 0.8785337 0.8887018 0.9447096 0.9899137 1.0193920 1.0689446 1.1301656 1.1490957 1.1664286 1.1785496 1.1981668 1.2075098 1.2188789 1.2351979 1.2847643 1.3032638 1.3379337 1.3900318 1.4406060 1.4930503 1.5269254 1.6010519 1.6149204 1.6925017 1.7305927 1.7799036 1.7956733 1.8859978 1.9154115 1.9696149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 907.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.58000 0.14000 0.44000 569 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843432 -3.3832141 -3.3818298 -3.3807083 -3.3763021 -3.3760591 -2.0033367 -2.0033090 -2.0032066 -2.0031523 -2.0030342 -2.0030069 -2.0023156 -2.0022828 -2.0021639 -2.0020979 -1.4553636 -0.4278981 -0.3751903 -0.3624898 -0.2324160 -0.2028043 0.2225624 0.2392024 0.3213040 0.3270854 0.3399941 0.3465626 0.4020980 0.4198906 0.4442719 0.4535579 0.4615254 0.4666273 0.5667317 0.5910275 0.6209432 0.6381528 0.7477981 0.8553444 0.8810441 0.9048977 0.9384750 0.9942605 1.0236384 1.0708203 1.1232568 1.1561358 1.1641562 1.1825602 1.2004809 1.2065898 1.2201547 1.2417512 1.2826718 1.3037095 1.3441793 1.3815151 1.4551707 1.4727183 1.5123984 1.5961057 1.6255898 1.7207448 1.7399272 1.7817127 1.8020295 1.8848860 1.9147330 1.9647349 1.9829859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.16000 0.44000 570 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845987 -3.3832392 -3.3818053 -3.3804560 -3.3763260 -3.3760342 -2.0033251 -2.0032862 -2.0031989 -2.0031417 -2.0030363 -2.0029977 -2.0023055 -2.0022777 -2.0021665 -2.0020969 -1.4552979 -0.4246341 -0.3758086 -0.3660311 -0.2327125 -0.2017615 0.2246723 0.2390669 0.3181799 0.3254711 0.3408984 0.3489882 0.3984930 0.4197023 0.4423947 0.4559315 0.4654954 0.4680179 0.5618542 0.5828978 0.6190937 0.6348397 0.7525969 0.8517909 0.8833643 0.9213452 0.9348146 0.9929104 1.0291399 1.0742329 1.1154639 1.1572841 1.1694472 1.1885464 1.1941837 1.2079466 1.2280614 1.2476586 1.2811328 1.3040071 1.3382974 1.3844899 1.4460979 1.4760554 1.4968143 1.5928258 1.6449458 1.7252572 1.7641770 1.7801593 1.8146379 1.8838081 1.9115188 1.9524272 1.9673572 1.9869808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 636.843 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.18000 0.44000 571 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832607 -3.3817844 -3.3802367 -3.3763478 -3.3760129 -2.0033470 -2.0032866 -2.0031975 -2.0031578 -2.0030347 -2.0029816 -2.0023072 -2.0022847 -2.0021856 -2.0020908 -1.4552423 -0.4209334 -0.3764654 -0.3699196 -0.2331254 -0.2006753 0.2254188 0.2409751 0.3144467 0.3247453 0.3410330 0.3513421 0.3953402 0.4199096 0.4405152 0.4581665 0.4677512 0.4701063 0.5585115 0.5751147 0.6164848 0.6314500 0.7584337 0.8496482 0.8843058 0.9337397 0.9349684 0.9936009 1.0275166 1.0789621 1.1156602 1.1559578 1.1747315 1.1867005 1.1957043 1.2060887 1.2373912 1.2519865 1.2811745 1.3027147 1.3248282 1.3922213 1.4315571 1.4825643 1.4874316 1.5948295 1.6670861 1.7180219 1.7798529 1.7913313 1.8270508 1.8800777 1.9025081 1.9300680 1.9532792 1.9910058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.20000 0.44000 572 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850117 -3.3832795 -3.3817674 -3.3800528 -3.3763660 -3.3759947 -2.0033599 -2.0032863 -2.0031981 -2.0031629 -2.0030497 -2.0029993 -2.0023177 -2.0023073 -2.0021908 -2.0020980 -1.4551967 -0.4168921 -0.3771528 -0.3740284 -0.2335966 -0.1996217 0.2251742 0.2442726 0.3105257 0.3248171 0.3404680 0.3534461 0.3926791 0.4205673 0.4385898 0.4601590 0.4686737 0.4722675 0.5567010 0.5689496 0.6117408 0.6290011 0.7653558 0.8475860 0.8848826 0.9359213 0.9412217 1.0013099 1.0174322 1.0859556 1.1236641 1.1547966 1.1751410 1.1794622 1.1994023 1.2073456 1.2418991 1.2564423 1.2834544 1.2964530 1.3162451 1.3888209 1.4252132 1.4756567 1.4963926 1.6020390 1.6883276 1.7098448 1.7831064 1.8031534 1.8358979 1.8706182 1.8962530 1.9151129 1.9435496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.22000 0.44000 573 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851612 -3.3832941 -3.3817534 -3.3799057 -3.3763807 -3.3759802 -2.0033406 -2.0032975 -2.0031966 -2.0031683 -2.0030556 -2.0029923 -2.0023170 -2.0023068 -2.0021928 -2.0021063 -1.4551613 -0.4126510 -0.3788775 -0.3771729 -0.2340566 -0.1986857 0.2246319 0.2478955 0.3068433 0.3255639 0.3393170 0.3551785 0.3905565 0.4216771 0.4365755 0.4618422 0.4691429 0.4736243 0.5556215 0.5656833 0.6050221 0.6276646 0.7731995 0.8436004 0.8874557 0.9389004 0.9425087 0.9970238 1.0228022 1.0927601 1.1353451 1.1540266 1.1668760 1.1761428 1.2003279 1.2120839 1.2388151 1.2620702 1.2843275 1.2929940 1.3145904 1.3755679 1.4191057 1.4806262 1.5032321 1.6146194 1.6931968 1.7176967 1.7844688 1.7947691 1.8365146 1.8579196 1.9044226 1.9133704 1.9412126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.24000 0.44000 574 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852693 -3.3833053 -3.3817429 -3.3797995 -3.3763913 -3.3759698 -2.0033429 -2.0033060 -2.0031956 -2.0031724 -2.0030701 -2.0029820 -2.0023321 -2.0022981 -2.0022037 -2.0021110 -1.4551361 -0.4084585 -0.3828906 -0.3778243 -0.2344398 -0.1979494 0.2241482 0.2510651 0.3037920 0.3268197 0.3377570 0.3564576 0.3890128 0.4231471 0.4345030 0.4631130 0.4693572 0.4742558 0.5541060 0.5663286 0.5974952 0.6269738 0.7814270 0.8373106 0.8926481 0.9411628 0.9432687 0.9808167 1.0435136 1.0977207 1.1400925 1.1521262 1.1638682 1.1722877 1.2010627 1.2134328 1.2338036 1.2649165 1.2815707 1.3003206 1.3154507 1.3606137 1.4092409 1.4916251 1.5079341 1.6319327 1.6869270 1.7335173 1.7697846 1.7874982 1.8308937 1.8507889 1.9074198 1.9246344 1.9512627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.26000 0.44000 575 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853355 -3.3833118 -3.3817369 -3.3797350 -3.3763976 -3.3759636 -2.0033557 -2.0033059 -2.0031942 -2.0031754 -2.0030746 -2.0029851 -2.0023327 -2.0023005 -2.0022052 -2.0021187 -1.4551210 -0.4048799 -0.3864722 -0.3781140 -0.2346925 -0.1974794 0.2238414 0.2532262 0.3017480 0.3282312 0.3361573 0.3572330 0.3880761 0.4246946 0.4326079 0.4639140 0.4694285 0.4744510 0.5526778 0.5694605 0.5906191 0.6266245 0.7886796 0.8307163 0.8982984 0.9420725 0.9463645 0.9658151 1.0652773 1.0996016 1.1271699 1.1538402 1.1686089 1.1739715 1.1982621 1.2100506 1.2326631 1.2644092 1.2822799 1.3089142 1.3174758 1.3472821 1.4007756 1.5007616 1.5106572 1.6524536 1.6813450 1.7284384 1.7648383 1.7853109 1.8201311 1.8504001 1.9090155 1.9347814 1.9620948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 830.036 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.28000 0.44000 576 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853573 -3.3833138 -3.3817350 -3.3797139 -3.3763993 -3.3759613 -2.0033671 -2.0033040 -2.0031884 -2.0031681 -2.0030803 -2.0029789 -2.0023449 -2.0023171 -2.0022083 -2.0021197 -1.4551160 -0.4032799 -0.3880773 -0.3782082 -0.2347805 -0.1973177 0.2237385 0.2539957 0.3010247 0.3289625 0.3353637 0.3574919 0.3877588 0.4254948 0.4316944 0.4641898 0.4694424 0.4744863 0.5521374 0.5716123 0.5872727 0.6265189 0.7919328 0.8275971 0.9008414 0.9426858 0.9503245 0.9568973 1.0786639 1.0973003 1.1188654 1.1546449 1.1670260 1.1841518 1.1911556 1.2088729 1.2329485 1.2637586 1.2831834 1.3124869 1.3200597 1.3404797 1.3974297 1.5042026 1.5115385 1.6671130 1.6765453 1.7165926 1.7723210 1.7810487 1.8152745 1.8504807 1.9096413 1.9418759 1.9607627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.44000 577 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833274 -3.3829468 -3.3820854 -3.3817054 -3.3763177 -3.3760492 -2.0033335 -2.0033071 -2.0032047 -2.0031757 -2.0030809 -2.0030387 -2.0023012 -2.0022765 -2.0021869 -2.0021029 -1.4561651 -0.4325972 -0.3769000 -0.3512673 -0.2354221 -0.2063886 0.2200858 0.2545676 0.3224103 0.3255601 0.3329203 0.3420775 0.4066444 0.4372884 0.4445474 0.4481693 0.4559266 0.4661851 0.5821050 0.6188091 0.6314121 0.6706468 0.7413677 0.8198192 0.8760705 0.9113581 0.9441499 0.9703596 0.9814094 1.0715600 1.0945654 1.1305753 1.1611996 1.1818874 1.1844745 1.2151626 1.2200971 1.2475185 1.2942741 1.2983108 1.3186516 1.3808802 1.4282914 1.4706287 1.5513179 1.5664492 1.6227867 1.7003996 1.7148472 1.7827648 1.8475858 1.9003957 1.9251598 1.9669591 1.9932616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.44000 578 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836483 -3.3829173 -3.3821130 -3.3813841 -3.3763489 -3.3760180 -2.0033235 -2.0033010 -2.0032030 -2.0031679 -2.0030744 -2.0030308 -2.0022992 -2.0022719 -2.0021863 -2.0021007 -1.4562794 -0.4302983 -0.3781038 -0.3522936 -0.2367639 -0.2057048 0.2235501 0.2545235 0.3210033 0.3228134 0.3317726 0.3451612 0.4020908 0.4361899 0.4503254 0.4513992 0.4562854 0.4680325 0.5792078 0.6146442 0.6350767 0.6669847 0.7445410 0.8257236 0.8831118 0.9017652 0.9378539 0.9670113 0.9895881 1.0634191 1.1127959 1.1253329 1.1500633 1.1786309 1.1909797 1.2170302 1.2180566 1.2481028 1.2919342 1.2976890 1.3228320 1.3829551 1.4303180 1.4556063 1.5305590 1.5677135 1.6288061 1.7017686 1.7426436 1.7902531 1.8634338 1.8862039 1.9222477 1.9601229 1.9862029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.62000 0.44000 579 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839527 -3.3828874 -3.3821409 -3.3810807 -3.3763788 -3.3759881 -2.0033228 -2.0032920 -2.0032015 -2.0031528 -2.0030745 -2.0030259 -2.0023147 -2.0022659 -2.0021843 -2.0021004 -1.4563902 -0.4274143 -0.3794096 -0.3539009 -0.2383843 -0.2046569 0.2271644 0.2545220 0.3194018 0.3198292 0.3310135 0.3484949 0.3976747 0.4354189 0.4539890 0.4547171 0.4585222 0.4697988 0.5768236 0.6091196 0.6366605 0.6638874 0.7478933 0.8328724 0.8913156 0.8927384 0.9256187 0.9709841 0.9999193 1.0569260 1.1207163 1.1278102 1.1368465 1.1728933 1.1992551 1.2150637 1.2211465 1.2511725 1.2896667 1.2973074 1.3285534 1.3722841 1.4386289 1.4458769 1.5045665 1.5744227 1.6393679 1.7052870 1.7621689 1.7932128 1.8745610 1.8822416 1.9187876 1.9558554 1.9771192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.44000 580 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842351 -3.3828601 -3.3821673 -3.3808002 -3.3764064 -3.3759615 -2.0033320 -2.0032883 -2.0032088 -2.0031541 -2.0031022 -2.0030315 -2.0023138 -2.0022757 -2.0021866 -2.0021180 -1.4564951 -0.4239956 -0.3807511 -0.3560866 -0.2401983 -0.2033208 0.2303454 0.2551916 0.3154485 0.3188736 0.3305909 0.3519568 0.3934969 0.4350338 0.4545159 0.4581109 0.4632301 0.4713983 0.5752209 0.6020452 0.6370308 0.6614904 0.7513028 0.8398040 0.8843907 0.8973804 0.9178576 0.9767346 1.0110046 1.0522513 1.1116172 1.1180128 1.1517241 1.1664428 1.2033942 1.2121616 1.2277423 1.2555048 1.2874286 1.2961266 1.3313726 1.3605498 1.4368894 1.4494224 1.4798421 1.5805270 1.6557406 1.7096128 1.7632018 1.8049538 1.8672383 1.8924468 1.9178358 1.9451901 1.9781826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1118.232 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.66000 0.44000 581 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844892 -3.3828351 -3.3821909 -3.3805482 -3.3764311 -3.3759371 -2.0033276 -2.0032797 -2.0032077 -2.0031560 -2.0031060 -2.0030269 -2.0023123 -2.0022862 -2.0021903 -2.0021183 -1.4565919 -0.4201076 -0.3820604 -0.3588313 -0.2420862 -0.2018109 0.2325268 0.2571095 0.3110248 0.3183493 0.3303009 0.3554065 0.3896288 0.4351035 0.4543295 0.4613741 0.4677026 0.4728611 0.5746200 0.5939253 0.6373948 0.6586619 0.7548172 0.8451577 0.8796570 0.8891653 0.9277277 0.9815422 1.0193879 1.0496689 1.0979115 1.1150527 1.1574429 1.1694092 1.2023309 1.2111488 1.2358926 1.2601947 1.2856717 1.2929128 1.3229542 1.3632234 1.4278592 1.4520634 1.4644810 1.5865100 1.6762933 1.7133284 1.7563584 1.8182313 1.8616659 1.8901266 1.9111321 1.9383191 1.9826745 1.9942388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.44000 582 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847119 -3.3828130 -3.3822116 -3.3803274 -3.3764530 -3.3759155 -2.0033266 -2.0032756 -2.0031964 -2.0031556 -2.0031051 -2.0030379 -2.0023100 -2.0022800 -2.0021872 -2.0021223 -1.4566782 -0.4158375 -0.3832719 -0.3620913 -0.2439196 -0.2002582 0.2335519 0.2603831 0.3063376 0.3183115 0.3299646 0.3586720 0.3861541 0.4356868 0.4538608 0.4643793 0.4709802 0.4743961 0.5751157 0.5857556 0.6382368 0.6545046 0.7586517 0.8460310 0.8782014 0.8810433 0.9442154 0.9853212 1.0177208 1.0503032 1.0935639 1.1133513 1.1509434 1.1810036 1.1981205 1.2118871 1.2432491 1.2644243 1.2824144 1.2862798 1.3134655 1.3744975 1.4177426 1.4361199 1.4706417 1.5932180 1.6937765 1.7184896 1.7530340 1.8229942 1.8572576 1.8787814 1.8934773 1.9469805 1.9628253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1544.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.70000 0.44000 583 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848985 -3.3827943 -3.3822288 -3.3801417 -3.3764713 -3.3758973 -2.0033160 -2.0032642 -2.0031924 -2.0031438 -2.0031038 -2.0030330 -2.0023140 -2.0022655 -2.0021883 -2.0021141 -1.4567519 -0.4113044 -0.3843227 -0.3657872 -0.2455802 -0.1987903 0.2337587 0.2645871 0.3015437 0.3187965 0.3294685 0.3615687 0.3831567 0.4368280 0.4531076 0.4670125 0.4727461 0.4760978 0.5758950 0.5792938 0.6394382 0.6489145 0.7631033 0.8392096 0.8793384 0.8813857 0.9606072 0.9902243 1.0049054 1.0535361 1.0959839 1.1152892 1.1449655 1.1841530 1.1977879 1.2127934 1.2485545 1.2664327 1.2705624 1.2848486 1.3100368 1.3827498 1.4059979 1.4289499 1.4773516 1.6011968 1.6948354 1.7355135 1.7559402 1.8136135 1.8438005 1.8737933 1.8850489 1.9409899 1.9613488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1409.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.72000 0.44000 584 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3827796 -3.3822429 -3.3799943 -3.3764858 -3.3758828 -2.0033061 -2.0032629 -2.0031898 -2.0031550 -2.0031141 -2.0030207 -2.0022989 -2.0022806 -2.0021861 -2.0021161 -1.4568113 -0.4066876 -0.3851498 -0.3697783 -0.2469697 -0.1975219 0.2335871 0.2691898 0.2967643 0.3197702 0.3287386 0.3639158 0.3807452 0.4385201 0.4520019 0.4691694 0.4736272 0.4773390 0.5715277 0.5804496 0.6400532 0.6430521 0.7684545 0.8277577 0.8823078 0.8881383 0.9709138 0.9864152 1.0024774 1.0575076 1.0941827 1.1222452 1.1419287 1.1792019 1.2019395 1.2139267 1.2458743 1.2607099 1.2702126 1.2843388 1.3097899 1.3797559 1.3942055 1.4376685 1.4822110 1.6105583 1.6886556 1.7503818 1.7644265 1.7947078 1.8278773 1.8752846 1.8874930 1.9263928 1.9686058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.44000 585 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851560 -3.3827694 -3.3822531 -3.3798875 -3.3764964 -3.3758720 -2.0033131 -2.0032599 -2.0031916 -2.0031627 -2.0031196 -2.0030349 -2.0023009 -2.0022822 -2.0021833 -2.0021126 -1.4568548 -0.4023017 -0.3856787 -0.3738004 -0.2480125 -0.1965464 0.2333299 0.2738436 0.2920758 0.3211181 0.3277521 0.3655730 0.3790222 0.4406839 0.4504813 0.4707769 0.4741718 0.4778094 0.5672694 0.5838519 0.6349858 0.6426768 0.7748927 0.8154991 0.8856384 0.8983681 0.9671792 0.9750101 1.0204671 1.0620558 1.0884463 1.1182992 1.1515503 1.1747791 1.2034594 1.2146688 1.2342148 1.2622749 1.2714023 1.2831992 1.3114639 1.3705260 1.3857870 1.4530778 1.4846304 1.6210874 1.6823394 1.7457574 1.7682300 1.7922127 1.8178929 1.8750566 1.8991290 1.9146457 1.9705741 1.9956080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.44000 586 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852216 -3.3827631 -3.3822589 -3.3798235 -3.3765023 -3.3758658 -2.0033191 -2.0032569 -2.0031848 -2.0031602 -2.0031247 -2.0030335 -2.0023068 -2.0023007 -2.0021853 -2.0021134 -1.4568814 -0.3987917 -0.3858287 -0.3772686 -0.2486578 -0.1959326 0.2331355 0.2784008 0.2875138 0.3226053 0.3265815 0.3665102 0.3780283 0.4430947 0.4485717 0.4717667 0.4745541 0.4777685 0.5646995 0.5870366 0.6297730 0.6434441 0.7823901 0.8041037 0.8881056 0.9105289 0.9498563 0.9757110 1.0389934 1.0665104 1.0822518 1.1062345 1.1668329 1.1735585 1.1994659 1.2146414 1.2259956 1.2643499 1.2726802 1.2810315 1.3142477 1.3623529 1.3808573 1.4672324 1.4840032 1.6319709 1.6770283 1.7279223 1.7737612 1.7916172 1.8186868 1.8775748 1.9025617 1.9180549 1.9599044 1.9872618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.44000 587 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852428 -3.3827608 -3.3822609 -3.3798014 -3.3765041 -3.3758636 -2.0033045 -2.0032539 -2.0031753 -2.0031556 -2.0031258 -2.0030324 -2.0022990 -2.0022929 -2.0021698 -2.0021202 -1.4568903 -0.3973454 -0.3857504 -0.3788307 -0.2488759 -0.1957232 0.2330667 0.2823011 0.2836130 0.3235204 0.3257939 0.3668029 0.3777166 0.4448112 0.4470448 0.4721039 0.4747107 0.4776734 0.5638574 0.5884110 0.6276740 0.6437399 0.7883289 0.7968087 0.8890059 0.9189404 0.9396347 0.9758761 1.0487772 1.0677814 1.0799503 1.0988278 1.1709196 1.1801238 1.1926038 1.2144345 1.2239314 1.2652027 1.2736157 1.2797895 1.3156529 1.3591345 1.3792224 1.4749447 1.4812999 1.6375830 1.6745686 1.7196789 1.7787707 1.7867765 1.8214323 1.8800677 1.8986758 1.9326387 1.9445007 1.9861014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.00000 0.46000 588 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828763 -3.3827838 -3.3822494 -3.3821578 -3.3762503 -3.3761151 -2.0033312 -2.0032892 -2.0032043 -2.0031705 -2.0030620 -2.0030379 -2.0023031 -2.0022813 -2.0022003 -2.0020944 -1.4559527 -0.4353850 -0.3751278 -0.3506725 -0.2340493 -0.2062656 0.2150576 0.2530680 0.3257866 0.3305546 0.3346115 0.3371169 0.4155714 0.4337545 0.4387740 0.4431665 0.4553666 0.4632825 0.5907623 0.6204320 0.6215163 0.6750264 0.7359194 0.8158695 0.8659363 0.9204242 0.9455571 0.9762058 0.9852552 1.0769677 1.0860167 1.1461491 1.1477759 1.1871387 1.1899906 1.2127091 1.2229062 1.2554526 1.2979332 1.3005811 1.3170232 1.3550996 1.4270712 1.5193549 1.5438874 1.5986855 1.6266934 1.6534768 1.7036319 1.7455085 1.8314220 1.9281712 1.9356940 1.9735772 1.9835377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.02000 0.46000 589 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828703 -3.3825563 -3.3824771 -3.3821638 -3.3762160 -3.3761486 -2.0033325 -2.0033042 -2.0032003 -2.0031711 -2.0030437 -2.0030402 -2.0022990 -2.0022869 -2.0021990 -2.0020864 -1.4558763 -0.4359645 -0.3746092 -0.3508357 -0.2336338 -0.2061451 0.2138360 0.2522231 0.3274870 0.3320810 0.3339256 0.3363750 0.4196887 0.4283571 0.4401042 0.4417047 0.4550130 0.4624258 0.5938379 0.6132645 0.6247696 0.6737314 0.7347991 0.8181523 0.8634416 0.9192132 0.9471102 0.9793165 0.9869663 1.0759338 1.0924107 1.1384199 1.1517783 1.1875074 1.1917304 1.2117116 1.2234485 1.2579101 1.2978350 1.3035730 1.3146047 1.3510088 1.4258844 1.5395504 1.5498957 1.5979440 1.6249493 1.6450670 1.7053865 1.7250093 1.8287228 1.9274252 1.9392200 1.9737573 1.9875454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.04000 0.46000 590 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829019 -3.3829011 -3.3821333 -3.3821325 -3.3761820 -3.3761810 -2.0033310 -2.0032894 -2.0031990 -2.0031631 -2.0030363 -2.0030297 -2.0022926 -2.0022873 -2.0021757 -2.0020837 -1.4558038 -0.4358775 -0.3743547 -0.3515488 -0.2333558 -0.2058488 0.2136766 0.2506890 0.3291687 0.3313322 0.3340147 0.3369518 0.4221179 0.4231757 0.4419228 0.4422054 0.4540694 0.4623852 0.5961548 0.6054691 0.6279878 0.6682654 0.7349576 0.8255165 0.8623986 0.9121404 0.9511568 0.9810462 0.9881930 1.0801677 1.0957495 1.1370675 1.1567992 1.1859660 1.1916811 1.2128273 1.2236635 1.2525348 1.2956465 1.3072765 1.3099704 1.3619908 1.4229841 1.5382204 1.5718217 1.5873938 1.6113577 1.6536881 1.7027732 1.7244219 1.8249211 1.9190900 1.9332329 1.9786381 1.9971156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.06000 0.46000 591 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832436 -3.3829348 -3.3821016 -3.3817937 -3.3762154 -3.3761480 -2.0033362 -2.0033025 -2.0032053 -2.0031691 -2.0030404 -2.0030377 -2.0022987 -2.0022928 -2.0021813 -2.0020835 -1.4557364 -0.4351283 -0.3743654 -0.3528007 -0.2331880 -0.2054153 0.2145773 0.2486202 0.3284597 0.3318585 0.3339441 0.3384066 0.4171701 0.4238801 0.4440545 0.4448005 0.4527230 0.4630216 0.5946275 0.6007443 0.6301518 0.6602729 0.7362461 0.8365213 0.8632773 0.9018263 0.9581869 0.9721654 0.9978339 1.0777584 1.1038454 1.1429582 1.1610588 1.1840400 1.1891680 1.2157197 1.2233529 1.2405878 1.2926448 1.3040531 1.3152784 1.3801794 1.4181395 1.5333732 1.5551417 1.5930221 1.6249167 1.6423147 1.7083163 1.7397251 1.8192270 1.9078124 1.9272275 1.9756914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.08000 0.46000 592 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835751 -3.3829672 -3.3820705 -3.3814648 -3.3762474 -3.3761155 -2.0033336 -2.0033005 -2.0032092 -2.0031579 -2.0030443 -2.0030359 -2.0022978 -2.0022873 -2.0021814 -2.0020960 -1.4556747 -0.4337306 -0.3746210 -0.3545794 -0.2331361 -0.2048501 0.2164421 0.2462846 0.3264493 0.3315972 0.3347549 0.3405169 0.4120823 0.4237892 0.4467081 0.4482121 0.4517081 0.4640793 0.5874555 0.6008801 0.6301003 0.6524899 0.7383822 0.8483057 0.8673725 0.8910704 0.9599173 0.9698696 1.0064451 1.0698140 1.1182007 1.1478735 1.1640409 1.1845745 1.1858857 1.2189511 1.2220439 1.2299097 1.2895207 1.3028089 1.3225419 1.3980918 1.4133873 1.5161509 1.5411077 1.5941835 1.6239275 1.6569569 1.7169304 1.7607015 1.8117838 1.8981851 1.9224554 1.9708247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 863.169 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.10000 0.46000 593 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838916 -3.3829974 -3.3820408 -3.3811514 -3.3762777 -3.3760845 -2.0033357 -2.0032918 -2.0032063 -2.0031534 -2.0030418 -2.0030253 -2.0022957 -2.0022803 -2.0021697 -2.0020947 -1.4556194 -0.4317100 -0.3750840 -0.3568696 -0.2332260 -0.2041392 0.2190538 0.2440338 0.3243975 0.3293079 0.3366635 0.3429253 0.4073553 0.4232136 0.4481077 0.4499228 0.4545068 0.4653468 0.5800649 0.5998534 0.6272205 0.6473213 0.7411687 0.8557500 0.8770850 0.8830216 0.9506172 0.9794641 1.0125460 1.0642704 1.1307395 1.1471521 1.1643249 1.1818183 1.1927814 1.2140715 1.2197725 1.2319648 1.2868182 1.3027342 1.3312217 1.3977453 1.4238679 1.4917508 1.5301953 1.5952956 1.6146927 1.6899424 1.7251172 1.7789549 1.8056831 1.8915932 1.9194488 1.9658576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.12000 0.46000 594 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841872 -3.3830264 -3.3820133 -3.3808601 -3.3763059 -3.3760561 -2.0033340 -2.0032982 -2.0032048 -2.0031440 -2.0030509 -2.0030190 -2.0023152 -2.0022830 -2.0021702 -2.0021011 -1.4555707 -0.4291041 -0.3757043 -0.3596505 -0.2334816 -0.2032720 0.2220090 0.2423293 0.3220976 0.3267013 0.3382205 0.3455368 0.4030127 0.4226417 0.4468253 0.4524399 0.4593336 0.4666671 0.5734700 0.5957717 0.6238235 0.6441684 0.7445595 0.8566023 0.8783850 0.8936367 0.9418538 0.9864524 1.0176731 1.0634923 1.1272760 1.1521857 1.1643764 1.1814508 1.2027591 1.2059181 1.2195005 1.2386183 1.2842846 1.3029544 1.3397102 1.3878604 1.4402795 1.4686477 1.5155377 1.5911555 1.6226075 1.7185208 1.7358905 1.7817016 1.8119708 1.8875772 1.9185672 1.9616304 1.9878042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.14000 0.46000 595 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844565 -3.3830533 -3.3819872 -3.3805933 -3.3763314 -3.3760298 -2.0033236 -2.0032865 -2.0032007 -2.0031488 -2.0030409 -2.0030024 -2.0023059 -2.0022772 -2.0021661 -2.0020950 -1.4555287 -0.4259623 -0.3764238 -0.3628904 -0.2339027 -0.2022611 0.2246299 0.2418195 0.3189892 0.3247438 0.3391842 0.3482489 0.3990830 0.4223180 0.4452274 0.4550979 0.4639517 0.4679463 0.5680635 0.5888788 0.6219070 0.6410743 0.7486444 0.8537804 0.8793282 0.9102823 0.9352864 0.9877352 1.0244417 1.0658094 1.1162283 1.1562054 1.1696333 1.1838565 1.1988439 1.2082834 1.2240104 1.2456020 1.2825044 1.3032933 1.3416228 1.3830561 1.4433102 1.4596491 1.4986245 1.5881531 1.6404678 1.7260297 1.7620224 1.7769197 1.8245997 1.8848191 1.9170359 1.9572280 1.9713508 1.9919220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.16000 0.46000 596 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846967 -3.3830768 -3.3819646 -3.3803574 -3.3763544 -3.3760066 -2.0033293 -2.0032833 -2.0031996 -2.0031414 -2.0030488 -2.0030031 -2.0023096 -2.0022904 -2.0021645 -2.0020986 -1.4554935 -0.4223499 -0.3771838 -0.3665429 -0.2344564 -0.2011549 0.2261462 0.2431401 0.3150230 0.3237959 0.3395077 0.3508871 0.3955852 0.4223729 0.4435749 0.4576411 0.4677205 0.4692138 0.5641280 0.5810818 0.6206076 0.6373871 0.7535862 0.8507222 0.8808882 0.9227686 0.9347826 0.9874732 1.0276205 1.0692369 1.1109661 1.1555647 1.1752303 1.1890995 1.1924870 1.2072306 1.2331911 1.2513165 1.2814601 1.3026221 1.3314022 1.3889283 1.4273876 1.4704386 1.4825034 1.5895154 1.6625862 1.7214876 1.7757730 1.7893865 1.8358390 1.8816238 1.9096356 1.9390948 1.9616363 1.9824250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.18000 0.46000 597 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849032 -3.3830967 -3.3819451 -3.3801551 -3.3763747 -3.3759873 -2.0033428 -2.0033004 -2.0031972 -2.0031480 -2.0030533 -2.0029905 -2.0023192 -2.0022831 -2.0021794 -2.0021040 -1.4554647 -0.4183524 -0.3779330 -0.3705334 -0.2350820 -0.2000303 0.2264719 0.2461519 0.3106967 0.3236721 0.3392081 0.3532955 0.3925654 0.4228828 0.4418505 0.4599562 0.4695232 0.4712272 0.5618194 0.5740256 0.6182585 0.6337857 0.7595341 0.8477421 0.8818399 0.9257044 0.9426241 0.9923985 1.0205457 1.0750135 1.1153274 1.1541194 1.1755503 1.1860898 1.1960512 1.2060059 1.2414910 1.2551662 1.2822141 1.2985162 1.3195472 1.3907312 1.4186085 1.4697458 1.4816351 1.5954424 1.6863051 1.7121882 1.7785851 1.8062597 1.8423968 1.8776715 1.8998776 1.9197856 1.9497543 1.9933932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.20000 0.46000 598 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850727 -3.3831134 -3.3819297 -3.3799898 -3.3763916 -3.3759710 -2.0033583 -2.0032997 -2.0031975 -2.0031699 -2.0030616 -2.0030016 -2.0023219 -2.0023097 -2.0021951 -2.0021106 -1.4554421 -0.4140890 -0.3786543 -0.3747220 -0.2357035 -0.1989805 0.2261933 0.2499571 0.3064460 0.3242416 0.3383264 0.3553328 0.3900667 0.4238769 0.4400085 0.4619526 0.4702185 0.4730142 0.5607659 0.5689724 0.6136501 0.6314109 0.7665195 0.8431855 0.8838803 0.9280459 0.9468422 1.0016177 1.0104979 1.0819689 1.1259945 1.1523791 1.1682536 1.1841732 1.1973534 1.2090705 1.2435495 1.2585500 1.2851805 1.2906951 1.3146654 1.3791055 1.4156595 1.4698915 1.4894427 1.6057650 1.7004698 1.7111923 1.7820649 1.8041637 1.8380804 1.8681141 1.9068036 1.9125987 1.9424650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.22000 0.46000 599 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852019 -3.3831257 -3.3819176 -3.3798616 -3.3764037 -3.3759586 -2.0033351 -2.0032941 -2.0031968 -2.0031693 -2.0030771 -2.0029922 -2.0023144 -2.0022967 -2.0022037 -2.0021098 -1.4554255 -0.4097491 -0.3798804 -0.3783526 -0.2362457 -0.1980974 0.2257891 0.2536836 0.3026562 0.3253990 0.3369550 0.3569131 0.3881555 0.4253281 0.4380063 0.4635480 0.4706128 0.4739485 0.5594189 0.5676184 0.6072613 0.6303100 0.7743390 0.8361691 0.8885812 0.9314188 0.9474690 0.9869272 1.0280893 1.0879835 1.1360524 1.1500014 1.1600709 1.1827361 1.1981094 1.2125604 1.2387043 1.2622344 1.2818070 1.2944901 1.3142748 1.3640358 1.4076634 1.4805741 1.4953966 1.6206195 1.6920989 1.7316773 1.7775190 1.7891371 1.8326138 1.8586112 1.9073335 1.9282124 1.9453146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.24000 0.46000 600 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852887 -3.3831343 -3.3819089 -3.3797765 -3.3764120 -3.3759501 -2.0033389 -2.0032923 -2.0031928 -2.0031731 -2.0030777 -2.0029835 -2.0023278 -2.0022966 -2.0022049 -2.0021107 -1.4554145 -0.4057097 -0.3833814 -0.3792517 -0.2366452 -0.1974605 0.2254694 0.2566573 0.2997346 0.3269469 0.3352774 0.3579825 0.3868601 0.4270945 0.4359171 0.4646539 0.4708136 0.4742629 0.5575076 0.5696529 0.6006779 0.6298595 0.7822893 0.8279682 0.8948713 0.9357137 0.9472415 0.9702188 1.0502698 1.0922501 1.1299496 1.1462291 1.1666252 1.1809664 1.1980151 1.2114599 1.2338104 1.2636403 1.2805263 1.3016765 1.3164509 1.3494855 1.3983693 1.4924027 1.4993533 1.6394520 1.6845044 1.7395807 1.7618973 1.7875698 1.8221224 1.8572299 1.9081603 1.9363612 1.9603998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.26000 0.46000 601 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831390 -3.3819051 -3.3797338 -3.3764163 -3.3759461 -2.0033550 -2.0033027 -2.0031903 -2.0031688 -2.0030878 -2.0029964 -2.0023304 -2.0023120 -2.0022087 -2.0021228 -1.4554091 -0.4028884 -0.3861426 -0.3794974 -0.2368567 -0.1971274 0.2253020 0.2583259 0.2981114 0.3283581 0.3338060 0.3585145 0.3862045 0.4286884 0.4341675 0.4652236 0.4708913 0.4743099 0.5563391 0.5721599 0.5960163 0.6296953 0.7883052 0.8215701 0.8996184 0.9412854 0.9473555 0.9565025 1.0695466 1.0941208 1.1150274 1.1451288 1.1785980 1.1805414 1.1935033 1.2076854 1.2325651 1.2634364 1.2813918 1.3056524 1.3222411 1.3371819 1.3925281 1.4995289 1.5012928 1.6601315 1.6759777 1.7229179 1.7720711 1.7831622 1.8136231 1.8579670 1.9093292 1.9460656 1.9595724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.46000 602 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831777 -3.3827911 -3.3822415 -3.3818559 -3.3762838 -3.3760815 -2.0033245 -2.0032895 -2.0031971 -2.0031738 -2.0030669 -2.0030398 -2.0022967 -2.0022780 -2.0021842 -2.0020909 -1.4560317 -0.4341466 -0.3758895 -0.3510682 -0.2346560 -0.2061464 0.2172518 0.2532260 0.3242169 0.3286445 0.3337074 0.3396454 0.4109418 0.4353894 0.4416116 0.4456423 0.4553121 0.4647255 0.5873133 0.6175698 0.6270925 0.6723499 0.7380945 0.8186562 0.8698511 0.9150365 0.9455480 0.9768359 0.9805546 1.0725005 1.0922454 1.1409887 1.1571960 1.1841243 1.1878959 1.2149906 1.2215935 1.2490492 1.2955078 1.3000196 1.3181203 1.3693508 1.4264827 1.4923158 1.5470716 1.5847322 1.6191154 1.6845959 1.7029205 1.7684795 1.8348443 1.9141064 1.9345811 1.9657612 1.9937016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.46000 603 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835060 -3.3827608 -3.3822704 -3.3815280 -3.3763161 -3.3760496 -2.0033231 -2.0032871 -2.0031953 -2.0031673 -2.0030650 -2.0030318 -2.0022953 -2.0022739 -2.0021857 -2.0020898 -1.4561119 -0.4322673 -0.3768550 -0.3520310 -0.2355088 -0.2057226 0.2202292 0.2528837 0.3227315 0.3262262 0.3327947 0.3426243 0.4062218 0.4344082 0.4471937 0.4486830 0.4552006 0.4664332 0.5837154 0.6138677 0.6314352 0.6676066 0.7409325 0.8250012 0.8756404 0.9053589 0.9445738 0.9699593 0.9878377 1.0638381 1.1085570 1.1361188 1.1561495 1.1825618 1.1892003 1.2169659 1.2199285 1.2449587 1.2929134 1.2994679 1.3218159 1.3824366 1.4248272 1.4694640 1.5427032 1.5704319 1.6211135 1.7039525 1.7164952 1.7841050 1.8430216 1.8985191 1.9332241 1.9561113 1.9937333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.60000 0.46000 604 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838204 -3.3827306 -3.3822997 -3.3812153 -3.3763475 -3.3760188 -2.0033255 -2.0032991 -2.0031948 -2.0031622 -2.0030698 -2.0030274 -2.0023114 -2.0022708 -2.0021833 -2.0021004 -1.4561915 -0.4297767 -0.3779707 -0.3535662 -0.2366307 -0.2049629 0.2236695 0.2524155 0.3213615 0.3230031 0.3323419 0.3458302 0.4016220 0.4334644 0.4516723 0.4521307 0.4561107 0.4681733 0.5802713 0.6094402 0.6333464 0.6631493 0.7441321 0.8327591 0.8838671 0.8948029 0.9364213 0.9708811 0.9971844 1.0566801 1.1263521 1.1316368 1.1433994 1.1790909 1.1985323 1.2167452 1.2183823 1.2456606 1.2903172 1.2991684 1.3276088 1.3842936 1.4272953 1.4523887 1.5219191 1.5713734 1.6284612 1.7076242 1.7455588 1.7875589 1.8585136 1.8862816 1.9292736 1.9504135 1.9853161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 779.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.46000 605 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841148 -3.3827023 -3.3823271 -3.3809221 -3.3763758 -3.3759905 -2.0033195 -2.0032922 -2.0032003 -2.0031537 -2.0030723 -2.0030217 -2.0023102 -2.0022788 -2.0021835 -2.0021121 -1.4562687 -0.4267170 -0.3791741 -0.3556699 -0.2379926 -0.2038903 0.2270822 0.2523716 0.3189399 0.3203259 0.3322250 0.3491766 0.3972569 0.4328394 0.4529642 0.4552167 0.4602839 0.4698222 0.5773328 0.6035806 0.6334388 0.6599711 0.7475365 0.8401281 0.8856603 0.8937577 0.9252653 0.9762303 1.0075367 1.0518889 1.1219057 1.1289877 1.1476539 1.1740682 1.2062428 1.2157767 1.2196796 1.2497709 1.2879133 1.2986764 1.3334876 1.3743103 1.4363929 1.4401510 1.4971876 1.5763091 1.6419755 1.7120703 1.7649840 1.7891042 1.8743246 1.8786459 1.9232827 1.9483798 1.9757595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.46000 606 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843840 -3.3826762 -3.3823527 -3.3806550 -3.3764020 -3.3759649 -2.0033236 -2.0032894 -2.0031990 -2.0031543 -2.0030851 -2.0030248 -2.0023081 -2.0022729 -2.0021802 -2.0021157 -1.4563415 -0.4231443 -0.3803989 -0.3583266 -0.2395156 -0.2025815 0.2298386 0.2533999 0.3144385 0.3195516 0.3321845 0.3525435 0.3932032 0.4326217 0.4526641 0.4584923 0.4650944 0.4713088 0.5752166 0.5962245 0.6332381 0.6571504 0.7511365 0.8457370 0.8793792 0.8976608 0.9231430 0.9808779 1.0174354 1.0494772 1.1063830 1.1259443 1.1633246 1.1686279 1.2054205 1.2152994 1.2273288 1.2551279 1.2859447 1.2974239 1.3326727 1.3682999 1.4285350 1.4471707 1.4741593 1.5815561 1.6612296 1.7157864 1.7629387 1.8047879 1.8711516 1.8870646 1.9151101 1.9409090 1.9779840 1.9938657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.46000 607 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846232 -3.3826530 -3.3823751 -3.3804181 -3.3764251 -3.3759419 -2.0033255 -2.0032856 -2.0031978 -2.0031486 -2.0030908 -2.0030309 -2.0023087 -2.0022830 -2.0021857 -2.0021168 -1.4564082 -0.4191322 -0.3815791 -0.3615009 -0.2410902 -0.2011484 0.2314819 0.2559170 0.3095751 0.3192637 0.3320285 0.3557875 0.3895157 0.4328828 0.4520635 0.4615823 0.4690975 0.4726898 0.5741790 0.5882075 0.6335797 0.6534688 0.7550807 0.8476900 0.8767330 0.8916778 0.9361087 0.9838866 1.0214827 1.0496132 1.0977302 1.1236676 1.1613324 1.1779831 1.2010614 1.2146968 1.2362777 1.2603906 1.2845419 1.2934469 1.3220014 1.3758862 1.4167735 1.4483949 1.4627359 1.5876786 1.6832670 1.7167003 1.7583062 1.8182924 1.8651130 1.8890985 1.9024308 1.9341377 1.9699387 1.9924662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.46000 608 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848282 -3.3826328 -3.3823943 -3.3802154 -3.3764452 -3.3759219 -2.0033348 -2.0032750 -2.0031947 -2.0031440 -2.0030989 -2.0030320 -2.0023111 -2.0022809 -2.0021816 -2.0021198 -1.4564670 -0.4147776 -0.3826522 -0.3651300 -0.2425999 -0.1997164 0.2320974 0.2597380 0.3045424 0.3195039 0.3316433 0.3587416 0.3862769 0.4336784 0.4512310 0.4643578 0.4716714 0.4742098 0.5742773 0.5806843 0.6343666 0.6485166 0.7596181 0.8436429 0.8774258 0.8886687 0.9526433 0.9872018 1.0135381 1.0531481 1.0996931 1.1222011 1.1550367 1.1863405 1.1976307 1.2144454 1.2436652 1.2643472 1.2815010 1.2858942 1.3141637 1.3866066 1.4040025 1.4374230 1.4692184 1.5953354 1.6977703 1.7211196 1.7597389 1.8196653 1.8522183 1.8854001 1.8908265 1.9369765 1.9541114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.46000 609 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3826163 -3.3824100 -3.3800487 -3.3764617 -3.3759056 -2.0033306 -2.0032657 -2.0031931 -2.0031532 -2.0031085 -2.0030142 -2.0023267 -2.0022755 -2.0021899 -2.0021112 -1.4565161 -0.4102187 -0.3835595 -0.3691058 -0.2439382 -0.1984067 0.2321223 0.2642945 0.2994873 0.3202841 0.3309546 0.3612435 0.3835719 0.4350357 0.4501110 0.4667254 0.4729068 0.4756757 0.5731343 0.5768226 0.6348582 0.6429606 0.7650259 0.8342024 0.8806337 0.8916030 0.9649755 0.9952314 0.9983588 1.0580012 1.1045655 1.1245479 1.1489052 1.1846726 1.2007946 1.2146598 1.2473201 1.2636734 1.2732549 1.2851207 1.3118176 1.3893285 1.3900873 1.4389895 1.4760629 1.6047584 1.6942864 1.7392874 1.7659483 1.8045993 1.8353018 1.8810978 1.8911859 1.9303617 1.9572897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 908.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.72000 0.46000 610 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851260 -3.3826039 -3.3824223 -3.3799211 -3.3764741 -3.3758934 -2.0033180 -2.0032654 -2.0031942 -2.0031609 -2.0031100 -2.0030226 -2.0023032 -2.0022837 -2.0021874 -2.0021164 -1.4565543 -0.4056771 -0.3842420 -0.3732381 -0.2450171 -0.1973258 0.2319330 0.2690728 0.2945362 0.3215519 0.3299329 0.3631529 0.3814993 0.4369240 0.4486213 0.4685835 0.4735784 0.4764585 0.5686056 0.5789561 0.6325119 0.6397656 0.7715312 0.8224083 0.8853709 0.8983482 0.9692047 0.9791886 1.0134924 1.0629908 1.1026627 1.1278321 1.1479711 1.1810867 1.2035246 1.2152660 1.2414291 1.2615819 1.2728402 1.2852432 1.3123179 1.3763543 1.3840766 1.4518728 1.4812854 1.6160071 1.6871507 1.7544487 1.7656838 1.7906128 1.8214541 1.8783056 1.8979813 1.9219994 1.9663430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.245 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.46000 611 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852132 -3.3825958 -3.3824305 -3.3798357 -3.3764824 -3.3758851 -2.0033229 -2.0032637 -2.0031954 -2.0031627 -2.0031170 -2.0030336 -2.0023121 -2.0022979 -2.0021890 -2.0021198 -1.4565804 -0.4015802 -0.3846274 -0.3771472 -0.2457715 -0.1965568 0.2317370 0.2737093 0.2898459 0.3231809 0.3285829 0.3643997 0.3801225 0.4392374 0.4467135 0.4698652 0.4740359 0.4765688 0.5654022 0.5818674 0.6274564 0.6397119 0.7792987 0.8103148 0.8896379 0.9080239 0.9597849 0.9713070 1.0337791 1.0681152 1.0967949 1.1177453 1.1610253 1.1791750 1.2025963 1.2152567 1.2314581 1.2631256 1.2745621 1.2839516 1.3150216 1.3645869 1.3783345 1.4656829 1.4844913 1.6289921 1.6805259 1.7405967 1.7686645 1.7969651 1.8108314 1.8802304 1.8995096 1.9236592 1.9716749 1.9862005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.46000 612 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852568 -3.3825915 -3.3824346 -3.3797924 -3.3764868 -3.3758810 -2.0033227 -2.0032642 -2.0031885 -2.0031680 -2.0031206 -2.0030333 -2.0023081 -2.0022969 -2.0022048 -2.0021243 -1.4565936 -0.3988526 -0.3846634 -0.3799424 -0.2461590 -0.1961576 0.2316245 0.2775716 0.2859659 0.3249467 0.3270020 0.3649986 0.3794467 0.4417537 0.4444511 0.4705231 0.4743365 0.4764033 0.5638245 0.5840054 0.6238788 0.6400204 0.7883654 0.7988852 0.8919834 0.9188126 0.9448485 0.9711767 1.0499604 1.0739126 1.0884115 1.1072489 1.1748457 1.1793838 1.1963305 1.2145813 1.2267291 1.2641482 1.2774695 1.2810912 1.3178319 1.3572313 1.3750803 1.4746441 1.4854803 1.6405249 1.6751295 1.7238004 1.7769515 1.7939046 1.8108378 1.8859941 1.8938350 1.9358905 1.9621885 1.9804672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.00000 0.48000 613 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827204 -3.3826279 -3.3824059 -3.3823134 -3.3762158 -3.3761485 -2.0033290 -2.0032957 -2.0031987 -2.0031776 -2.0030662 -2.0030537 -2.0022944 -2.0022853 -2.0021999 -2.0020889 -1.4558939 -0.4360557 -0.3746778 -0.3505865 -0.2339169 -0.2059344 0.2137363 0.2523807 0.3273863 0.3325066 0.3346551 0.3352027 0.4199969 0.4292605 0.4391561 0.4413947 0.4552008 0.4625201 0.5960287 0.6148404 0.6214992 0.6763706 0.7342254 0.8151912 0.8629358 0.9217517 0.9456295 0.9760803 0.9889472 1.0756141 1.0913309 1.1385767 1.1532595 1.1896379 1.1915029 1.2093930 1.2231839 1.2617734 1.3004209 1.3012689 1.3172674 1.3424536 1.4260848 1.5401319 1.5483939 1.5968509 1.6247586 1.6433136 1.7047449 1.7258266 1.8285312 1.9397293 1.9403145 1.9738908 1.9767768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.02000 0.48000 614 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827136 -3.3827132 -3.3823202 -3.3823194 -3.3761819 -3.3761813 -2.0033274 -2.0032909 -2.0031943 -2.0031640 -2.0030369 -2.0030308 -2.0022928 -2.0022850 -2.0021756 -2.0020838 -1.4558565 -0.4361790 -0.3744829 -0.3508062 -0.2337522 -0.2058203 0.2133897 0.2517767 0.3284047 0.3325296 0.3343021 0.3353937 0.4232200 0.4249265 0.4404246 0.4407777 0.4548825 0.4622866 0.5984177 0.6091520 0.6240360 0.6745515 0.7339782 0.8177679 0.8619892 0.9193640 0.9468870 0.9795533 0.9878001 1.0766434 1.0946082 1.1352237 1.1562847 1.1892923 1.1920179 1.2092746 1.2237011 1.2614260 1.2985082 1.3055354 1.3127787 1.3459577 1.4250980 1.5387454 1.5728849 1.5840243 1.6129072 1.6527807 1.7042300 1.7186860 1.8270756 1.9354799 1.9396055 1.9750756 1.9827905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 919.463 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.04000 0.48000 615 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830568 -3.3827447 -3.3822896 -3.3819781 -3.3762154 -3.3761479 -2.0033318 -2.0032924 -2.0032007 -2.0031650 -2.0030413 -2.0030390 -2.0022970 -2.0022864 -2.0021813 -2.0020840 -1.4558234 -0.4356353 -0.3745553 -0.3515794 -0.2336921 -0.2055646 0.2141153 0.2505192 0.3281972 0.3321670 0.3338283 0.3370256 0.4186070 0.4263853 0.4419263 0.4429515 0.4539963 0.4628480 0.5992499 0.6025613 0.6275161 0.6687406 0.7349447 0.8252562 0.8626029 0.9112930 0.9509198 0.9804702 0.9876269 1.0769423 1.0981383 1.1409471 1.1581322 1.1868886 1.1905953 1.2121376 1.2233389 1.2521196 1.2952667 1.3054987 1.3121102 1.3626018 1.4223148 1.5354519 1.5534125 1.5936833 1.6246658 1.6418899 1.7064505 1.7339186 1.8238532 1.9215430 1.9351047 1.9721745 1.9995543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.06000 0.48000 616 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833937 -3.3827765 -3.3822582 -3.3816436 -3.3762483 -3.3761150 -2.0033264 -2.0032874 -2.0031982 -2.0031649 -2.0030465 -2.0030362 -2.0022970 -2.0022798 -2.0021815 -2.0020877 -1.4557949 -0.4344342 -0.3748796 -0.3528988 -0.2337473 -0.2051619 0.2158425 0.2488020 0.3266257 0.3319460 0.3335152 0.3393307 0.4134274 0.4266992 0.4451588 0.4459476 0.4529093 0.4639321 0.5932266 0.6019330 0.6297339 0.6611265 0.7368470 0.8356453 0.8655914 0.9004506 0.9570811 0.9713875 0.9965743 1.0697358 1.1106213 1.1479950 1.1594329 1.1843049 1.1885056 1.2166860 1.2225027 1.2396576 1.2920535 1.3030622 1.3183329 1.3819948 1.4180062 1.5169793 1.5421232 1.5934120 1.6239120 1.6551600 1.7120871 1.7568413 1.8190055 1.9079128 1.9303030 1.9667391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.08000 0.48000 617 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837177 -3.3828077 -3.3822275 -3.3813217 -3.3762796 -3.3760834 -2.0033324 -2.0032850 -2.0032047 -2.0031562 -2.0030478 -2.0030318 -2.0022960 -2.0022756 -2.0021814 -2.0020957 -1.4557710 -0.4325967 -0.3754216 -0.3547557 -0.2339507 -0.2045865 0.2183920 0.2469377 0.3247777 0.3294383 0.3349751 0.3419326 0.4085138 0.4261622 0.4480920 0.4494746 0.4528924 0.4652778 0.5859506 0.6017069 0.6294439 0.6544727 0.7394051 0.8457368 0.8725253 0.8896405 0.9550754 0.9715638 1.0044641 1.0622271 1.1259011 1.1478559 1.1593256 1.1834405 1.1902233 1.2190807 1.2203081 1.2328943 1.2890084 1.3023127 1.3258089 1.3966134 1.4156522 1.4913393 1.5344457 1.5902179 1.6151465 1.6877956 1.7188355 1.7771226 1.8151824 1.8974849 1.9260470 1.9613115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.10000 0.48000 618 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840245 -3.3828373 -3.3821987 -3.3810189 -3.3763092 -3.3760537 -2.0033315 -2.0032821 -2.0032022 -2.0031534 -2.0030517 -2.0030226 -2.0023116 -2.0022700 -2.0021777 -2.0020967 -1.4557516 -0.4301553 -0.3761328 -0.3571362 -0.2343330 -0.2038155 0.2214335 0.2453515 0.3227815 0.3264377 0.3363066 0.3447473 0.4039343 0.4254963 0.4489579 0.4513587 0.4569685 0.4667033 0.5793012 0.5993544 0.6269708 0.6502248 0.7424793 0.8522495 0.8809536 0.8848314 0.9452882 0.9790846 1.0111774 1.0584397 1.1318308 1.1465790 1.1584989 1.1821494 1.1993838 1.2123957 1.2200879 1.2366663 1.2864063 1.3022790 1.3342322 1.3934912 1.4265699 1.4674894 1.5203422 1.5859053 1.6204987 1.7156718 1.7304167 1.7828668 1.8213772 1.8903680 1.9238272 1.9564588 1.9921664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.12000 0.48000 619 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843073 -3.3828646 -3.3821718 -3.3807382 -3.3763357 -3.3760263 -2.0033195 -2.0032755 -2.0031982 -2.0031414 -2.0030566 -2.0030151 -2.0023043 -2.0022744 -2.0021726 -2.0020974 -1.4557365 -0.4271543 -0.3769549 -0.3600180 -0.2348995 -0.2028521 0.2244141 0.2446197 0.3199394 0.3240136 0.3372480 0.3476716 0.3997336 0.4250337 0.4477864 0.4542253 0.4618894 0.4680866 0.5736836 0.5940742 0.6247423 0.6471515 0.7460794 0.8539714 0.8773189 0.8997772 0.9363614 0.9833345 1.0185987 1.0586645 1.1197009 1.1513732 1.1648717 1.1812023 1.2055752 1.2082056 1.2214216 1.2436506 1.2841298 1.3024559 1.3404354 1.3849755 1.4388738 1.4489664 1.5020683 1.5838811 1.6359928 1.7240284 1.7582153 1.7771998 1.8347648 1.8856149 1.9223401 1.9538111 1.9761497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 866.971 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.14000 0.48000 620 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845625 -3.3828893 -3.3821474 -3.3804865 -3.3763608 -3.3760018 -2.0033270 -2.0032907 -2.0031971 -2.0031455 -2.0030483 -2.0030132 -2.0023072 -2.0022845 -2.0021716 -2.0021093 -1.4557251 -0.4236527 -0.3778265 -0.3633651 -0.2356187 -0.2017389 0.2265958 0.2454112 0.3158744 0.3228377 0.3377048 0.3505558 0.3959338 0.4249260 0.4464213 0.4570460 0.4663203 0.4693164 0.5693796 0.5868218 0.6237179 0.6437016 0.7503312 0.8521247 0.8775719 0.9125372 0.9331810 0.9839996 1.0252241 1.0608584 1.1094401 1.1507426 1.1743257 1.1820911 1.1995601 1.2095540 1.2289249 1.2503779 1.2826173 1.3021155 1.3362175 1.3851801 1.4264178 1.4561459 1.4836275 1.5852357 1.6570527 1.7234164 1.7719151 1.7872313 1.8462895 1.8819920 1.9156342 1.9464884 1.9668522 1.9817642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.16000 0.48000 621 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847856 -3.3829123 -3.3821259 -3.3802673 -3.3763829 -3.3759801 -2.0033339 -2.0032985 -2.0031991 -2.0031489 -2.0030630 -2.0030055 -2.0023095 -2.0022892 -2.0021694 -2.0021108 -1.4557169 -0.4197272 -0.3786877 -0.3671218 -0.2364262 -0.2005546 0.2275710 0.2479770 0.3112612 0.3225264 0.3376332 0.3532467 0.3925811 0.4252653 0.4449635 0.4596556 0.4698417 0.4703511 0.5666216 0.5793505 0.6229268 0.6395892 0.7554111 0.8488487 0.8787957 0.9158055 0.9415938 0.9858559 1.0235425 1.0649624 1.1084722 1.1489934 1.1745336 1.1893039 1.1949192 1.2075944 1.2380239 1.2555497 1.2822307 1.2993294 1.3241854 1.3915924 1.4128741 1.4637586 1.4713528 1.5901995 1.6808626 1.7163870 1.7728483 1.8070603 1.8517377 1.8811679 1.9041882 1.9266035 1.9564339 1.9862137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 642.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.18000 0.48000 622 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849734 -3.3829300 -3.3821080 -3.3800823 -3.3764009 -3.3759623 -2.0033470 -2.0032957 -2.0031931 -2.0031457 -2.0030586 -2.0029920 -2.0023087 -2.0022776 -2.0021766 -2.0021058 -1.4557112 -0.4154812 -0.3794875 -0.3711974 -0.2372393 -0.1993974 0.2276655 0.2517473 0.3065723 0.3228945 0.3370362 0.3556026 0.3897349 0.4261069 0.4433620 0.4619704 0.4710846 0.4723294 0.5653809 0.5730282 0.6208641 0.6357807 0.7614795 0.8439033 0.8805606 0.9172048 0.9500693 0.9947550 1.0116486 1.0714351 1.1166504 1.1470704 1.1689992 1.1921980 1.1947196 1.2077971 1.2444604 1.2583447 1.2842413 1.2915956 1.3162500 1.3846048 1.4107064 1.4602517 1.4775814 1.5989332 1.7041834 1.7075225 1.7771478 1.8116341 1.8429205 1.8786768 1.9070699 1.9128244 1.9458769 1.9987858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.20000 0.48000 623 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829444 -3.3820944 -3.3799352 -3.3764157 -3.3759481 -2.0033356 -2.0032910 -2.0031961 -2.0031678 -2.0030876 -2.0029983 -2.0023140 -2.0023029 -2.0022031 -2.0021101 -1.4557075 -0.4110679 -0.3802001 -0.3754304 -0.2379731 -0.1983701 0.2274085 0.2558651 0.3021429 0.3238719 0.3359344 0.3575026 0.3874504 0.4274560 0.4415601 0.4638852 0.4716377 0.4736791 0.5644236 0.5696098 0.6164365 0.6335603 0.7685571 0.8363805 0.8845224 0.9204019 0.9528405 0.9936193 1.0133798 1.0778553 1.1274275 1.1453811 1.1598658 1.1919561 1.1948023 1.2107891 1.2435000 1.2602339 1.2826503 1.2893648 1.3141528 1.3699651 1.4057546 1.4678919 1.4845134 1.6112500 1.6963061 1.7283957 1.7800420 1.7955679 1.8338258 1.8676742 1.9073659 1.9299503 1.9402477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.22000 0.48000 624 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852319 -3.3829550 -3.3820842 -3.3798289 -3.3764260 -3.3759378 -2.0033372 -2.0032905 -2.0031964 -2.0031722 -2.0030933 -2.0030018 -2.0023273 -2.0023043 -2.0022073 -2.0021180 -1.4557053 -0.4067558 -0.3810306 -0.3793159 -0.2385538 -0.1975640 0.2271165 0.2595964 0.2983524 0.3253560 0.3344100 0.3588817 0.3857904 0.4292504 0.4395270 0.4653135 0.4720069 0.4741916 0.5620242 0.5706029 0.6105730 0.6327430 0.7764034 0.8270828 0.8906614 0.9249767 0.9529357 0.9760946 1.0348853 1.0832090 1.1295918 1.1408455 1.1594396 1.1916491 1.1944363 1.2122118 1.2369055 1.2624286 1.2792430 1.2949959 1.3153850 1.3552491 1.3966283 1.4809425 1.4897950 1.6273600 1.6878595 1.7461828 1.7637702 1.7890596 1.8238355 1.8640694 1.9060941 1.9382515 1.9552193 1.9996403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.24000 0.48000 625 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852977 -3.3829614 -3.3820779 -3.3797643 -3.3764323 -3.3759316 -2.0033472 -2.0032893 -2.0031935 -2.0031752 -2.0030961 -2.0030053 -2.0023257 -2.0023063 -2.0022088 -2.0021256 -1.4557041 -0.4031407 -0.3835454 -0.3806683 -0.2389254 -0.1970506 0.2269169 0.2622734 0.2956863 0.3270946 0.3326742 0.3597077 0.3847869 0.4312829 0.4373876 0.4662009 0.4722406 0.4742341 0.5601193 0.5730433 0.6053622 0.6325130 0.7840255 0.8181092 0.8966454 0.9309917 0.9524118 0.9602141 1.0563223 1.0874341 1.1166779 1.1360819 1.1720518 1.1904425 1.1936396 1.2086591 1.2324047 1.2632150 1.2795148 1.2987349 1.3205670 1.3417166 1.3891592 1.4903004 1.4940956 1.6464383 1.6799232 1.7328168 1.7681452 1.7884023 1.8130607 1.8652986 1.9066292 1.9437039 1.9647495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.26000 0.48000 626 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853193 -3.3829635 -3.3820756 -3.3797435 -3.3764337 -3.3759293 -2.0033607 -2.0032838 -2.0031887 -2.0031697 -2.0030953 -2.0030117 -2.0023346 -2.0023142 -2.0022138 -2.0021236 -1.4557038 -0.4015604 -0.3850339 -0.3808460 -0.2390530 -0.1968742 0.2268482 0.2632662 0.2947041 0.3281763 0.3315986 0.3599829 0.3844489 0.4325870 0.4360573 0.4664960 0.4723337 0.4741936 0.5594613 0.5743050 0.6031654 0.6324702 0.7879332 0.8136755 0.8991893 0.9360894 0.9501001 0.9534007 1.0678175 1.0907293 1.1050922 1.1348926 1.1827024 1.1877115 1.1911176 1.2058221 1.2315696 1.2632141 1.2801661 1.2996274 1.3291417 1.3307000 1.3863327 1.4924737 1.4968875 1.6612562 1.6715391 1.7215373 1.7788791 1.7829844 1.8086372 1.8662244 1.9071152 1.9525211 1.9573837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.48000 627 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830248 -3.3826346 -3.3823984 -3.3820089 -3.3762497 -3.3761143 -2.0033251 -2.0032851 -2.0032000 -2.0031652 -2.0030531 -2.0030385 -2.0022969 -2.0022819 -2.0021824 -2.0020906 -1.4559349 -0.4352660 -0.3751341 -0.3509234 -0.2342078 -0.2058793 0.2151334 0.2522914 0.3260425 0.3311948 0.3339582 0.3375149 0.4152778 0.4322989 0.4401852 0.4435015 0.4549712 0.4635161 0.5927929 0.6141549 0.6247410 0.6737436 0.7356795 0.8179760 0.8652886 0.9174044 0.9462573 0.9793175 0.9832523 1.0745712 1.0917528 1.1479101 1.1502828 1.1869455 1.1903704 1.2124723 1.2228598 1.2546204 1.2969174 1.3017904 1.3168978 1.3568238 1.4254702 1.5191963 1.5426803 1.5966107 1.6253955 1.6534763 1.7045699 1.7488902 1.8289155 1.9254422 1.9410593 1.9662706 1.9902087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.48000 628 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833596 -3.3826041 -3.3824280 -3.3816751 -3.3762826 -3.3760819 -2.0033225 -2.0032870 -2.0031958 -2.0031644 -2.0030528 -2.0030338 -2.0022961 -2.0022752 -2.0021832 -2.0020886 -1.4559787 -0.4338218 -0.3758264 -0.3518225 -0.2346712 -0.2056046 0.2174652 0.2516395 0.3245464 0.3293486 0.3333062 0.3403019 0.4103810 0.4322715 0.4445835 0.4463032 0.4544999 0.4649660 0.5887779 0.6113117 0.6289886 0.6682644 0.7380088 0.8248039 0.8695031 0.9079947 0.9486247 0.9739540 0.9871541 1.0665918 1.1046818 1.1457174 1.1558793 1.1837290 1.1890927 1.2165639 1.2214708 1.2455172 1.2937567 1.3011484 1.3197851 1.3745894 1.4232001 1.4919381 1.5434619 1.5846061 1.6175797 1.6851389 1.7068364 1.7717054 1.8299361 1.9091269 1.9400556 1.9562951 1.9994734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.48000 629 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836828 -3.3825735 -3.3824584 -3.3813535 -3.3763142 -3.3760506 -2.0033229 -2.0032850 -2.0031957 -2.0031652 -2.0030625 -2.0030303 -2.0022947 -2.0022728 -2.0021850 -2.0020884 -1.4560243 -0.4317460 -0.3767113 -0.3532847 -0.2353535 -0.2050595 0.2205043 0.2507246 0.3230280 0.3264938 0.3332764 0.3433222 0.4055952 0.4314144 0.4491063 0.4498860 0.4544371 0.4665962 0.5843562 0.6081801 0.6311035 0.6625006 0.7408822 0.8333327 0.8764489 0.8969610 0.9463584 0.9705075 0.9957870 1.0586413 1.1217080 1.1416907 1.1509693 1.1826898 1.1931258 1.2184297 1.2195145 1.2412976 1.2909439 1.3005480 1.3254390 1.3873689 1.4212713 1.4683725 1.5342667 1.5752302 1.6198916 1.7083878 1.7196373 1.7845662 1.8370542 1.8957553 1.9371460 1.9483600 1.9946601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.48000 630 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839884 -3.3825442 -3.3824873 -3.3810501 -3.3763443 -3.3760208 -2.0033313 -2.0032936 -2.0032024 -2.0031531 -2.0030634 -2.0030239 -2.0023101 -2.0022673 -2.0021809 -2.0021097 -1.4560704 -0.4290729 -0.3777332 -0.3553054 -0.2362717 -0.2042250 0.2238698 0.2500051 0.3214517 0.3229905 0.3335797 0.3465065 0.4010449 0.4306434 0.4515593 0.4526064 0.4574493 0.4682251 0.5800648 0.6039485 0.6309194 0.6582763 0.7441027 0.8413069 0.8865407 0.8869017 0.9365168 0.9750419 1.0049650 1.0533130 1.1306352 1.1380707 1.1453611 1.1796188 1.2037135 1.2151551 1.2191378 1.2435628 1.2883103 1.3004035 1.3323081 1.3862930 1.4267719 1.4495007 1.5138838 1.5754686 1.6295593 1.7139780 1.7492596 1.7839871 1.8520871 1.8862117 1.9323002 1.9448754 1.9840322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.48000 631 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842713 -3.3825169 -3.3825141 -3.3807694 -3.3763712 -3.3759938 -2.0033253 -2.0032881 -2.0031991 -2.0031511 -2.0030744 -2.0030232 -2.0023091 -2.0022748 -2.0021774 -2.0021142 -1.4561157 -0.4258502 -0.3788289 -0.3578708 -0.2373960 -0.2031314 0.2269903 0.2500905 0.3179960 0.3210615 0.3338842 0.3497582 0.3968074 0.4301922 0.4512042 0.4557933 0.4623728 0.4697471 0.5764092 0.5978791 0.6299992 0.6552195 0.7476209 0.8471613 0.8795816 0.8976767 0.9273400 0.9799581 1.0146037 1.0510370 1.1158212 1.1364229 1.1593672 1.1753426 1.2076929 1.2167816 1.2196269 1.2491255 1.2860788 1.3000013 1.3370990 1.3774680 1.4333813 1.4389822 1.4910196 1.5787089 1.6461413 1.7181849 1.7673635 1.7863191 1.8668287 1.8799857 1.9239935 1.9457571 1.9734509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 824.152 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.64000 0.48000 632 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845259 -3.3825384 -3.3824923 -3.3805174 -3.3763958 -3.3759692 -2.0033236 -2.0032854 -2.0031979 -2.0031455 -2.0030683 -2.0030209 -2.0023077 -2.0022816 -2.0021772 -2.0021133 -1.4561587 -0.4221401 -0.3799331 -0.3609517 -0.2386528 -0.2018559 0.2292262 0.2515917 0.3132660 0.3204190 0.3339957 0.3529469 0.3929295 0.4301635 0.4504239 0.4588980 0.4668783 0.4711045 0.5737670 0.5904073 0.6296904 0.6518813 0.7515325 0.8495338 0.8762020 0.9010343 0.9301111 0.9825899 1.0221547 1.0511582 1.1036422 1.1342200 1.1702904 1.1739461 1.2037548 1.2154347 1.2296251 1.2552514 1.2844844 1.2986280 1.3315659 1.3779721 1.4200051 1.4490181 1.4705999 1.5834554 1.6676288 1.7194073 1.7639622 1.8056355 1.8709510 1.8815728 1.9119250 1.9380378 1.9759242 1.9812470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.48000 633 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847484 -3.3825595 -3.3824706 -3.3802973 -3.3764177 -3.3759475 -2.0033301 -2.0032823 -2.0031950 -2.0031407 -2.0030838 -2.0030245 -2.0023076 -2.0022834 -2.0021806 -2.0021144 -1.4561980 -0.4180245 -0.3809826 -0.3644972 -0.2399425 -0.2005072 0.2303167 0.2546675 0.3082373 0.3203553 0.3338038 0.3559206 0.3894789 0.4306277 0.4494569 0.4617629 0.4703029 0.4723891 0.5723871 0.5827415 0.6299880 0.6475033 0.7560361 0.8473106 0.8762902 0.8980264 0.9443685 0.9846463 1.0204096 1.0540710 1.1013128 1.1321726 1.1648197 1.1851720 1.1991259 1.2138895 1.2386608 1.2604464 1.2835869 1.2934490 1.3204297 1.3878108 1.4062294 1.4488360 1.4640512 1.5900552 1.6903933 1.7162213 1.7633612 1.8176923 1.8606157 1.8896084 1.8991969 1.9271017 1.9587803 1.9932321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.48000 634 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825771 -3.3824526 -3.3801120 -3.3764360 -3.3759296 -2.0033351 -2.0032759 -2.0031957 -2.0031498 -2.0030995 -2.0030128 -2.0023221 -2.0022739 -2.0021861 -2.0021101 -1.4562323 -0.4136135 -0.3819191 -0.3684222 -0.2411602 -0.1992039 0.2305736 0.2588424 0.3031427 0.3208597 0.3332424 0.3585273 0.3865239 0.4316313 0.4482702 0.4642812 0.4721396 0.4738923 0.5721631 0.5761553 0.6301060 0.6424373 0.7613707 0.8404721 0.8785370 0.8984863 0.9577485 0.9908976 1.0077805 1.0595044 1.1081127 1.1306182 1.1585404 1.1890283 1.1986486 1.2132617 1.2450459 1.2628548 1.2819356 1.2853934 1.3145002 1.3891596 1.3976700 1.4439267 1.4711630 1.5988765 1.6997585 1.7228235 1.7680898 1.8141254 1.8432781 1.8844154 1.8985128 1.9276219 1.9480263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.48000 635 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3825916 -3.3824380 -3.3799645 -3.3764506 -3.3759149 -2.0033128 -2.0032663 -2.0031896 -2.0031569 -2.0031003 -2.0029946 -2.0023018 -2.0022861 -2.0021808 -2.0021109 -1.4562604 -0.4090721 -0.3826897 -0.3725830 -0.2422103 -0.1980590 0.2304557 0.2634501 0.2981786 0.3219180 0.3322894 0.3606293 0.3841488 0.4331829 0.4467898 0.4663536 0.4729749 0.4750510 0.5696633 0.5746181 0.6283743 0.6385216 0.7677369 0.8303282 0.8830166 0.9027023 0.9636141 0.9900345 1.0065101 1.0651919 1.1137813 1.1329425 1.1515180 1.1867274 1.2021874 1.2136280 1.2453121 1.2618440 1.2763764 1.2865284 1.3133157 1.3759400 1.3930527 1.4524043 1.4780034 1.6102201 1.6929871 1.7426113 1.7731219 1.7947812 1.8293316 1.8776744 1.9009081 1.9290388 1.9528914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.48000 636 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851939 -3.3826025 -3.3824280 -3.3798587 -3.3764610 -3.3759049 -2.0033271 -2.0032706 -2.0031987 -2.0031615 -2.0031072 -2.0030255 -2.0023169 -2.0023010 -2.0021869 -2.0021198 -1.4562812 -0.4046897 -0.3832415 -0.3767162 -0.2430156 -0.1971686 0.2302508 0.2679170 0.2935928 0.3234471 0.3309427 0.3621336 0.3824248 0.4352263 0.4449419 0.4678879 0.4735130 0.4754237 0.5659746 0.5768443 0.6239088 0.6373050 0.7752202 0.8188337 0.8887892 0.9093252 0.9641355 0.9723339 1.0271153 1.0704879 1.1111284 1.1291951 1.1555981 1.1850595 1.2028090 1.2139866 1.2370685 1.2623851 1.2755879 1.2877320 1.3149505 1.3629183 1.3851016 1.4659200 1.4834670 1.6238057 1.6852477 1.7559052 1.7595906 1.7925484 1.8163827 1.8767168 1.9008398 1.9305331 1.9654261 1.9947304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 901.698 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.74000 0.48000 637 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852594 -3.3826088 -3.3824218 -3.3797944 -3.3764675 -3.3758992 -2.0033335 -2.0032709 -2.0031937 -2.0031689 -2.0031112 -2.0030325 -2.0023158 -2.0023131 -2.0022144 -2.0021203 -1.4562941 -0.4010847 -0.3834962 -0.3802578 -0.2435208 -0.1966046 0.2300975 0.2715851 0.2898887 0.3253049 0.3292573 0.3630185 0.3813912 0.4376261 0.4427224 0.4688404 0.4739592 0.4752612 0.5637342 0.5792934 0.6194068 0.6372745 0.7835921 0.8076122 0.8934588 0.9182242 0.9536302 0.9658623 1.0473054 1.0758738 1.1025590 1.1183051 1.1699925 1.1845131 1.1997992 1.2126234 1.2300465 1.2634339 1.2771844 1.2872668 1.3187808 1.3523374 1.3790327 1.4760116 1.4876066 1.6389927 1.6782160 1.7323732 1.7719957 1.7994179 1.8039502 1.8802773 1.8981199 1.9380665 1.9747406 1.9801033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.48000 638 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852811 -3.3826109 -3.3824197 -3.3797723 -3.3764697 -3.3758970 -2.0033271 -2.0032703 -2.0031918 -2.0031672 -2.0031134 -2.0030328 -2.0023158 -2.0023001 -2.0022112 -2.0021282 -1.4562984 -0.3995445 -0.3834237 -0.3819356 -0.2436926 -0.1964115 0.2300437 0.2731792 0.2882871 0.3270837 0.3275485 0.3633078 0.3810536 0.4399280 0.4404982 0.4691648 0.4742065 0.4750574 0.5629975 0.5803966 0.6175321 0.6373401 0.7896647 0.8005249 0.8951619 0.9250680 0.9442463 0.9655295 1.0572299 1.0822386 1.0917365 1.1145096 1.1813560 1.1821433 1.1953119 1.2114352 1.2282891 1.2638266 1.2784950 1.2863989 1.3213627 1.3476367 1.3769042 1.4793433 1.4894638 1.6482573 1.6735170 1.7222126 1.7785348 1.7970715 1.8022086 1.8830919 1.8960952 1.9451510 1.9679436 1.9806493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.00000 0.50000 639 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825632 -3.3824710 -3.3824704 -3.3761823 -3.3761822 -2.0033289 -2.0033055 -2.0031994 -2.0031833 -2.0030592 -2.0030513 -2.0022994 -2.0022893 -2.0021953 -2.0020884 -1.4558742 -0.4362798 -0.3745260 -0.3505576 -0.2338849 -0.2058110 0.2132891 0.2521494 0.3281370 0.3334472 0.3343426 0.3343988 0.4236258 0.4256035 0.4397650 0.4403111 0.4551559 0.4622454 0.5988016 0.6119619 0.6214820 0.6768413 0.7336483 0.8149675 0.8619183 0.9221606 0.9456548 0.9760690 0.9901874 1.0751369 1.0941228 1.1345273 1.1559468 1.1903106 1.1920219 1.2077986 1.2232169 1.2644423 1.3014033 1.3020680 1.3173607 1.3369754 1.4256975 1.5387645 1.5730570 1.5827455 1.6133350 1.6524761 1.7051140 1.7160684 1.8277339 1.9419287 1.9448194 1.9732433 1.9739957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1209.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.02000 0.50000 640 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828697 -3.3825558 -3.3824770 -3.3821634 -3.3762156 -3.3761476 -2.0033276 -2.0032858 -2.0031940 -2.0031611 -2.0030402 -2.0030385 -2.0022909 -2.0022822 -2.0021808 -2.0020840 -1.4558762 -0.4359456 -0.3746597 -0.3508355 -0.2339362 -0.2057393 0.2138273 0.2518018 0.3276790 0.3326967 0.3339089 0.3359455 0.4196077 0.4284250 0.4399636 0.4418327 0.4548505 0.4626705 0.5977159 0.6098444 0.6239900 0.6745406 0.7342802 0.8177016 0.8626168 0.9187806 0.9466296 0.9795257 0.9865581 1.0762209 1.0934236 1.1393828 1.1556093 1.1891726 1.1915276 1.2096566 1.2235731 1.2600045 1.2981272 1.3041177 1.3144352 1.3481597 1.4249500 1.5380971 1.5506530 1.5953550 1.6247637 1.6422715 1.7051165 1.7291328 1.8269538 1.9335161 1.9421012 1.9701151 1.9856450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.04000 0.50000 641 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832095 -3.3825865 -3.3824468 -3.3818256 -3.3762491 -3.3761146 -2.0033255 -2.0032858 -2.0031984 -2.0031648 -2.0030482 -2.0030374 -2.0022971 -2.0022802 -2.0021822 -2.0020887 -1.4558820 -0.4349480 -0.3750512 -0.3516711 -0.2341064 -0.2055083 0.2153958 0.2508415 0.3264113 0.3319558 0.3331281 0.3383586 0.4145290 0.4296015 0.4427872 0.4443549 0.4541182 0.4637393 0.5941666 0.6072142 0.6277816 0.6687062 0.7359770 0.8249615 0.8650461 0.9099272 0.9503431 0.9779282 0.9871803 1.0713965 1.1012168 1.1479751 1.1547056 1.1854939 1.1899911 1.2140488 1.2227118 1.2489948 1.2945685 1.3030530 1.3163884 1.3669972 1.4223989 1.5181804 1.5424651 1.5944400 1.6244345 1.6540308 1.7076858 1.7527715 1.8247621 1.9172595 1.9390427 1.9632873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.06000 0.50000 642 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835405 -3.3826176 -3.3824158 -3.3814965 -3.3762814 -3.3760827 -2.0033234 -2.0032874 -2.0031961 -2.0031647 -2.0030509 -2.0030323 -2.0022961 -2.0022748 -2.0021826 -2.0020876 -1.4558914 -0.4333033 -0.3756700 -0.3530610 -0.2344347 -0.2050799 0.2178493 0.2495093 0.3247943 0.3296077 0.3336781 0.3410862 0.4095466 0.4291872 0.4468869 0.4477235 0.4534358 0.4651490 0.5888326 0.6054575 0.6299712 0.6618529 0.7384077 0.8344102 0.8701842 0.8988262 0.9535271 0.9705570 0.9956772 1.0630443 1.1164770 1.1489103 1.1553481 1.1835656 1.1895267 1.2186625 1.2208265 1.2392665 1.2914931 1.3018349 1.3221313 1.3849365 1.4188402 1.4914845 1.5390822 1.5864580 1.6161170 1.6861699 1.7124678 1.7746497 1.8233480 1.9033276 1.9347603 1.9566729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.08000 0.50000 643 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838562 -3.3826479 -3.3823858 -3.3811830 -3.3763120 -3.3760518 -2.0033293 -2.0032813 -2.0032030 -2.0031518 -2.0030553 -2.0030258 -2.0022937 -2.0022697 -2.0021745 -2.0020968 -1.4559036 -0.4310393 -0.3764697 -0.3549989 -0.2349597 -0.2044175 0.2209143 0.2481815 0.3231102 0.3264231 0.3345435 0.3440356 0.4048154 0.4284284 0.4499125 0.4507296 0.4548930 0.4666842 0.5831212 0.6031518 0.6296213 0.6564287 0.7413320 0.8432434 0.8791570 0.8882308 0.9470551 0.9733931 1.0038421 1.0567201 1.1315001 1.1434121 1.1516941 1.1826175 1.1963419 1.2167993 1.2203719 1.2376437 1.2886794 1.3015796 1.3294322 1.3932805 1.4199509 1.4675537 1.5266776 1.5805191 1.6195894 1.7123755 1.7245580 1.7840758 1.8298140 1.8930447 1.9309983 1.9511072 1.9945472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.10000 0.50000 644 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841510 -3.3826761 -3.3823576 -3.3808910 -3.3763399 -3.3760233 -2.0033243 -2.0032749 -2.0032005 -2.0031488 -2.0030607 -2.0030204 -2.0023107 -2.0022764 -2.0021758 -2.0021004 -1.4559180 -0.4281954 -0.3773932 -0.3574718 -0.2356922 -0.2035139 0.2241341 0.2473773 0.3208711 0.3233642 0.3353033 0.3471173 0.4004004 0.4278177 0.4499729 0.4533704 0.4596328 0.4681951 0.5779115 0.5988575 0.6278757 0.6528916 0.7446593 0.8493566 0.8802162 0.8917280 0.9367552 0.9792239 1.0121354 1.0540663 1.1251184 1.1450305 1.1556666 1.1802057 1.2066545 1.2117317 1.2198722 1.2427358 1.2862062 1.3015054 1.3367673 1.3868494 1.4309196 1.4476423 1.5071597 1.5796591 1.6321761 1.7197442 1.7536028 1.7801364 1.8441214 1.8860641 1.9279892 1.9479512 1.9810425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.12000 0.50000 645 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844207 -3.3827019 -3.3823318 -3.3806240 -3.3763663 -3.3759975 -2.0033256 -2.0032886 -2.0031976 -2.0031440 -2.0030705 -2.0030195 -2.0023088 -2.0022735 -2.0021745 -2.0021129 -1.4559335 -0.4248245 -0.3783777 -0.3604544 -0.2366017 -0.2024058 0.2268502 0.2477478 0.3169085 0.3219128 0.3357729 0.3502083 0.3963537 0.4275407 0.4489886 0.4564146 0.4644380 0.4695718 0.5736879 0.5923352 0.6267099 0.6497562 0.7484418 0.8516171 0.8764637 0.9039690 0.9303775 0.9821255 1.0206272 1.0544157 1.1111964 1.1439478 1.1691812 1.1772624 1.2051923 1.2129024 1.2244622 1.2493973 1.2841724 1.3011688 1.3382127 1.3812768 1.4287075 1.4452093 1.4864725 1.5816756 1.6513444 1.7222882 1.7693344 1.7857718 1.8569941 1.8813911 1.9206964 1.9473912 1.9699940 1.9915374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.14000 0.50000 646 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846597 -3.3827250 -3.3823087 -3.3803877 -3.3763895 -3.3759743 -2.0033248 -2.0032871 -2.0031963 -2.0031467 -2.0030598 -2.0030147 -2.0023060 -2.0022819 -2.0021752 -2.0021107 -1.4559494 -0.4209958 -0.3793597 -0.3639045 -0.2376197 -0.2011713 0.2284809 0.2497839 0.3121539 0.3214267 0.3358588 0.3531640 0.3927136 0.4277015 0.4478405 0.4592958 0.4684995 0.4707663 0.5707796 0.5847985 0.6264158 0.6458795 0.7528404 0.8500775 0.8764124 0.9072781 0.9369621 0.9832805 1.0243049 1.0566776 1.1043144 1.1421517 1.1726417 1.1823592 1.2003680 1.2116147 1.2339252 1.2555606 1.2830788 1.2993237 1.3285411 1.3870636 1.4135414 1.4550982 1.4692347 1.5863048 1.6743592 1.7194103 1.7674148 1.8066393 1.8623733 1.8814533 1.9083358 1.9336176 1.9651149 1.9817411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 797.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.16000 0.50000 647 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827449 -3.3822887 -3.3801853 -3.3764099 -3.3759543 -2.0033385 -2.0032844 -2.0031942 -2.0031488 -2.0030826 -2.0030056 -2.0023049 -2.0022724 -2.0021768 -2.0021056 -1.4559645 -0.4168010 -0.3802802 -0.3677536 -0.2386554 -0.1999148 0.2290419 0.2532992 0.3071930 0.3215812 0.3355032 0.3558342 0.3895447 0.4283628 0.4465409 0.4618988 0.4712473 0.4719896 0.5693389 0.5776685 0.6261005 0.6413065 0.7580571 0.8455164 0.8778652 0.9069144 0.9497452 0.9873120 1.0167078 1.0617978 1.1080020 1.1400463 1.1675728 1.1907486 1.1966618 1.2100367 1.2419004 1.2597899 1.2834726 1.2928171 1.3182990 1.3909896 1.4040438 1.4528648 1.4689205 1.5937737 1.6974267 1.7127344 1.7703008 1.8157660 1.8512886 1.8867973 1.9021232 1.9189084 1.9510212 1.9953345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.18000 0.50000 648 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850340 -3.3827610 -3.3822725 -3.3800191 -3.3764261 -3.3759379 -2.0033363 -2.0032803 -2.0031949 -2.0031503 -2.0030931 -2.0029965 -2.0023138 -2.0023017 -2.0021804 -2.0021107 -1.4559779 -0.4123677 -0.3810878 -0.3718902 -0.2396142 -0.1987468 0.2290067 0.2575777 0.3023118 0.3223364 0.3346905 0.3580848 0.3869078 0.4295569 0.4450247 0.4641259 0.4722122 0.4736167 0.5688061 0.5724256 0.6242925 0.6373473 0.7642626 0.8378774 0.8810367 0.9092924 0.9571181 0.9985163 1.0025113 1.0681122 1.1177154 1.1385788 1.1601202 1.1910715 1.1985653 1.2106270 1.2457698 1.2608053 1.2832769 1.2858920 1.3144436 1.3785064 1.4028388 1.4548182 1.4763438 1.6041705 1.6991548 1.7251986 1.7757111 1.8056288 1.8368804 1.8770557 1.9061708 1.9256168 1.9428303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.20000 0.50000 649 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851638 -3.3827732 -3.3822607 -3.3798912 -3.3764386 -3.3759263 -2.0033282 -2.0032795 -2.0031965 -2.0031690 -2.0030958 -2.0030043 -2.0023065 -2.0022962 -2.0022050 -2.0021168 -1.4559887 -0.4079012 -0.3817459 -0.3761143 -0.2404118 -0.1977705 0.2287814 0.2618927 0.2977939 0.3236352 0.3334364 0.3598067 0.3848875 0.4312628 0.4432141 0.4658832 0.4727711 0.4744330 0.5660475 0.5723615 0.6199813 0.6354553 0.7714974 0.8279078 0.8865034 0.9139083 0.9588226 0.9828572 1.0199610 1.0739042 1.1227299 1.1385320 1.1540240 1.1902067 1.1993848 1.2123638 1.2414181 1.2614864 1.2781606 1.2897734 1.3144182 1.3641791 1.3951104 1.4669700 1.4827210 1.6175508 1.6907525 1.7455639 1.7713504 1.7898599 1.8258291 1.8712382 1.9042193 1.9363000 1.9503247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.22000 0.50000 650 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852513 -3.3827815 -3.3822524 -3.3798060 -3.3764468 -3.3759180 -2.0033348 -2.0032683 -2.0031954 -2.0031734 -2.0031003 -2.0030084 -2.0023195 -2.0023035 -2.0022084 -2.0021190 -1.4559964 -0.4038034 -0.3822665 -0.3799847 -0.2409811 -0.1970704 0.2285719 0.2655793 0.2940572 0.3253583 0.3318078 0.3609535 0.3835233 0.4333875 0.4411084 0.4670956 0.4732197 0.4745143 0.5632845 0.5746729 0.6147658 0.6349976 0.7794897 0.8172967 0.8927494 0.9202690 0.9581087 0.9658872 1.0417719 1.0789783 1.1171768 1.1299164 1.1639139 1.1898735 1.1986559 1.2115486 1.2338489 1.2628778 1.2776934 1.2924805 1.3176878 1.3510331 1.3868549 1.4788420 1.4881136 1.6339820 1.6829905 1.7444421 1.7636836 1.7923962 1.8136597 1.8719180 1.9030046 1.9395714 1.9670469 1.9923312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.24000 0.50000 651 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852950 -3.3827860 -3.3822481 -3.3797634 -3.3764508 -3.3759139 -2.0033465 -2.0032702 -2.0031894 -2.0031697 -2.0031047 -2.0030223 -2.0023178 -2.0023122 -2.0022129 -2.0021258 -1.4560003 -0.4010028 -0.3831697 -0.3820339 -0.2412772 -0.1967051 0.2284558 0.2678368 0.2917928 0.3271874 0.3300504 0.3615192 0.3828388 0.4356354 0.4388943 0.4677127 0.4736200 0.4742412 0.5618799 0.5766427 0.6111690 0.6349552 0.7866698 0.8085845 0.8969059 0.9280404 0.9497517 0.9596574 1.0594278 1.0845290 1.1027223 1.1250018 1.1778816 1.1882302 1.1959115 1.2079518 1.2304367 1.2634351 1.2788599 1.2930510 1.3233590 1.3406423 1.3819734 1.4843803 1.4925229 1.6506263 1.6750391 1.7252095 1.7759415 1.7923108 1.8050361 1.8742198 1.9025382 1.9469165 1.9664099 1.9940100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1152.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.370 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04000 0.04000 0.04000 652 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850036 -3.3849085 -3.3800804 -3.3799846 -3.3767258 -3.3756618 -2.0032524 -2.0031724 -2.0031512 -2.0031487 -2.0031303 -2.0030919 -2.0022754 -2.0022569 -2.0021642 -2.0021138 -1.4606468 -0.4010932 -0.3614622 -0.3585860 -0.3104606 -0.1776349 0.1992888 0.2987453 0.3085060 0.3121300 0.3529253 0.3732825 0.3785416 0.4548188 0.4578630 0.4957126 0.5117347 0.5149861 0.5450622 0.6194835 0.7084740 0.7179517 0.7286325 0.8055762 0.8543582 0.8875069 0.8966338 0.9566468 0.9753711 0.9794334 1.1101072 1.1297592 1.1485115 1.1534919 1.1836443 1.1880316 1.1892241 1.1983495 1.2396151 1.2501551 1.2912091 1.3802965 1.4092675 1.4905428 1.5436303 1.5729836 1.5828230 1.5925134 1.6160583 1.6546908 1.8663371 1.9070377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.370 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.06000 0.06000 0.04000 653 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850153 -3.3848020 -3.3801885 -3.3799762 -3.3767141 -3.3756722 -2.0032659 -2.0031839 -2.0031549 -2.0031507 -2.0031315 -2.0030756 -2.0022708 -2.0022393 -2.0021380 -2.0021251 -1.4604588 -0.4001503 -0.3652875 -0.3596260 -0.3057406 -0.1786876 0.2025134 0.2996626 0.3050876 0.3129526 0.3544140 0.3675165 0.3790831 0.4555769 0.4577354 0.4943378 0.5065996 0.5121028 0.5485503 0.6186868 0.6950073 0.7162131 0.7323927 0.8171897 0.8574829 0.8933378 0.8971552 0.9530642 0.9779440 0.9935390 1.1019283 1.1225735 1.1306768 1.1651918 1.1766605 1.1826909 1.1884009 1.2013333 1.2465618 1.2599168 1.2948810 1.3598726 1.4106267 1.4972556 1.5450096 1.5882258 1.5951871 1.5964148 1.6399295 1.6604426 1.8441413 1.9104063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.08000 0.04000 654 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850315 -3.3846546 -3.3803373 -3.3799637 -3.3766989 -3.3756859 -2.0032604 -2.0031898 -2.0031511 -2.0031476 -2.0031328 -2.0030732 -2.0022708 -2.0022389 -2.0021377 -2.0021263 -1.4602002 -0.3988559 -0.3696893 -0.3610522 -0.3000761 -0.1801012 0.2068105 0.2996252 0.3020106 0.3141074 0.3563260 0.3597895 0.3796927 0.4565045 0.4575473 0.4924910 0.5010913 0.5082966 0.5518552 0.6174801 0.6809338 0.7137883 0.7376500 0.8262805 0.8630483 0.8924183 0.9102182 0.9484205 0.9793416 1.0115656 1.0951334 1.0999947 1.1261160 1.1622861 1.1762929 1.1827867 1.1881107 1.2056293 1.2553413 1.2675540 1.2983707 1.3424842 1.4123644 1.5000694 1.5429305 1.5991077 1.6082850 1.6201075 1.6663174 1.6686526 1.8204883 1.9157649 1.9734705 1.9991621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.10000 0.04000 655 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850515 -3.3844681 -3.3805248 -3.3799479 -3.3766798 -3.3757037 -2.0032397 -2.0031972 -2.0031916 -2.0031513 -2.0031334 -2.0030705 -2.0022872 -2.0022753 -2.0021576 -2.0021227 -1.4598751 -0.3972359 -0.3743096 -0.3628354 -0.2938191 -0.1818192 0.2119314 0.2948949 0.3033531 0.3155777 0.3504133 0.3585693 0.3802379 0.4572543 0.4574737 0.4902154 0.4955801 0.5037468 0.5547148 0.6157880 0.6673932 0.7104619 0.7443860 0.8313933 0.8707651 0.8942027 0.9261563 0.9431890 0.9822861 1.0269249 1.0799922 1.0899759 1.1227481 1.1452742 1.1836654 1.1861253 1.1887155 1.2121050 1.2655281 1.2735857 1.2997673 1.3302520 1.4146820 1.4997944 1.5380147 1.6044177 1.6322484 1.6508051 1.6796182 1.6919665 1.7980187 1.9121490 1.9531411 1.9805157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.12000 0.04000 656 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850758 -3.3842476 -3.3807474 -3.3799282 -3.3766565 -3.3757242 -2.0032164 -2.0032016 -2.0031745 -2.0031503 -2.0031306 -2.0030450 -2.0022954 -2.0022884 -2.0021555 -2.0021256 -1.4594890 -0.3953242 -0.3789209 -0.3649409 -0.2871948 -0.1837725 0.2174901 0.2894019 0.3056041 0.3173583 0.3397402 0.3610810 0.3805853 0.4567597 0.4583049 0.4875858 0.4902755 0.4986430 0.5570557 0.6135377 0.6549799 0.7063099 0.7525556 0.8331753 0.8788972 0.8979871 0.9353823 0.9468081 0.9866474 1.0260615 1.0788854 1.0864794 1.1157589 1.1318208 1.1851684 1.1898989 1.1934859 1.2211294 1.2767699 1.2778025 1.2972150 1.3250365 1.4164204 1.4972965 1.5303986 1.6108983 1.6600043 1.6854528 1.6930619 1.7143484 1.7785958 1.8844373 1.9597915 1.9601557 1.9870824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.14000 0.04000 657 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851039 -3.3839966 -3.3810029 -3.3799068 -3.3766308 -3.3757480 -2.0032253 -2.0032111 -2.0031770 -2.0031501 -2.0031437 -2.0030523 -2.0023123 -2.0022959 -2.0021579 -2.0021240 -1.4590484 -0.3931651 -0.3833710 -0.3673278 -0.2803566 -0.1858859 0.2228734 0.2842081 0.3083561 0.3194010 0.3281456 0.3638193 0.3805703 0.4558963 0.4587838 0.4846704 0.4853926 0.4931325 0.5588859 0.6106667 0.6441015 0.7015225 0.7621145 0.8326256 0.8861688 0.9019965 0.9295278 0.9674243 0.9900968 1.0109899 1.0847190 1.0962595 1.1034875 1.1284091 1.1868627 1.1915541 1.1986148 1.2322196 1.2806923 1.2884749 1.2914816 1.3250443 1.4176772 1.4930080 1.5196171 1.6188127 1.6912963 1.7084406 1.7213708 1.7314104 1.7652438 1.8496809 1.9402030 1.9558695 1.9850104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1200.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.16000 0.04000 658 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851348 -3.3837183 -3.3812861 -3.3798830 -3.3766025 -3.3757743 -2.0032479 -2.0032099 -2.0031970 -2.0031458 -2.0031411 -2.0030589 -2.0023257 -2.0022736 -2.0021579 -2.0021137 -1.4585604 -0.3908442 -0.3875198 -0.3699510 -0.2734215 -0.1880754 0.2271208 0.2803243 0.3115823 0.3156959 0.3219549 0.3667373 0.3800725 0.4544303 0.4586738 0.4811817 0.4815617 0.4873505 0.5602695 0.6071303 0.6350729 0.6962760 0.7730071 0.8303281 0.8922197 0.9033338 0.9229084 0.9875239 0.9905079 0.9988249 1.0847840 1.0938951 1.1211313 1.1301379 1.1889549 1.1937249 1.2025345 1.2444871 1.2828104 1.2851049 1.3005555 1.3274642 1.4182100 1.4870447 1.5057231 1.6281106 1.7237239 1.7258966 1.7351860 1.7516650 1.7722354 1.8161554 1.9219697 1.9329004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.18000 0.18000 0.04000 659 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851683 -3.3834161 -3.3815932 -3.3798571 -3.3765715 -3.3758026 -2.0032599 -2.0032114 -2.0031992 -2.0031458 -2.0031343 -2.0030541 -2.0023011 -2.0022825 -2.0021553 -2.0021120 -1.4580331 -0.3915719 -0.3881380 -0.3727627 -0.2664907 -0.1902564 0.2290024 0.2789865 0.3031689 0.3152775 0.3245140 0.3697755 0.3790001 0.4521123 0.4577482 0.4779052 0.4783546 0.4814123 0.5612670 0.6029114 0.6280894 0.6906043 0.7851605 0.8266684 0.8943865 0.9016892 0.9162029 0.9786032 0.9933591 1.0151327 1.0867158 1.0966931 1.1324182 1.1482019 1.1913598 1.1964059 1.2060151 1.2573081 1.2788720 1.2851006 1.3129681 1.3304359 1.4176282 1.4787875 1.4894751 1.6389233 1.7299519 1.7456889 1.7513612 1.7579612 1.7966913 1.8068820 1.9065104 1.9112046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.20000 0.04000 660 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852039 -3.3830958 -3.3819200 -3.3798297 -3.3765386 -3.3758325 -2.0032721 -2.0032146 -2.0032005 -2.0031455 -2.0031241 -2.0030483 -2.0023064 -2.0022909 -2.0021566 -2.0021098 -1.4574752 -0.3950224 -0.3855576 -0.3757128 -0.2596603 -0.1923453 0.2277861 0.2809270 0.2904967 0.3194364 0.3273668 0.3728720 0.3773098 0.4488210 0.4558577 0.4751454 0.4753979 0.4756948 0.5619476 0.5980162 0.6231885 0.6843212 0.7984939 0.8220344 0.8848167 0.9056750 0.9095893 0.9624009 0.9983643 1.0407938 1.0903963 1.1076132 1.1388262 1.1742806 1.1943254 1.1995792 1.2090275 1.2704414 1.2732685 1.2871414 1.3256882 1.3332774 1.4153831 1.4646551 1.4748794 1.6510451 1.7225943 1.7392993 1.7650442 1.7675340 1.8185455 1.8419286 1.8946248 1.8952213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.22000 0.04000 661 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852414 -3.3827623 -3.3822613 -3.3798013 -3.3765044 -3.3758647 -2.0032890 -2.0032493 -2.0032059 -2.0031738 -2.0031137 -2.0030453 -2.0023114 -2.0022985 -2.0021669 -2.0021230 -1.4568957 -0.3981048 -0.3828951 -0.3787511 -0.2530271 -0.1942639 0.2240018 0.2779478 0.2856105 0.3240402 0.3304211 0.3748463 0.3761303 0.4446692 0.4529703 0.4693735 0.4720285 0.4744556 0.5623724 0.5924780 0.6201822 0.6770155 0.8129181 0.8168719 0.8716288 0.9031739 0.9112019 0.9428007 1.0112086 1.0669227 1.0956157 1.1199748 1.1500575 1.1935670 1.2030152 1.2041434 1.2114339 1.2681476 1.2836217 1.2895068 1.3360730 1.3385010 1.4110813 1.4442207 1.4631471 1.6641602 1.7009558 1.7307116 1.7715264 1.7908819 1.8519469 1.8567013 1.8870219 1.9054201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.24000 0.04000 662 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852807 -3.3826112 -3.3824199 -3.3797723 -3.3764692 -3.3758973 -2.0033053 -2.0032723 -2.0032055 -2.0031872 -2.0031027 -2.0030242 -2.0023127 -2.0023043 -2.0021632 -2.0021190 -1.4563040 -0.4007618 -0.3818270 -0.3802474 -0.2466888 -0.1959427 0.2188357 0.2657066 0.2918489 0.3290497 0.3336272 0.3720763 0.3790951 0.4399490 0.4492023 0.4634022 0.4691083 0.4739497 0.5625869 0.5863530 0.6186228 0.6681358 0.8116815 0.8283439 0.8596303 0.8970537 0.9144690 0.9260028 1.0282941 1.0928441 1.1024293 1.1293941 1.1670962 1.1975267 1.2070597 1.2138895 1.2270843 1.2638019 1.2937787 1.2973796 1.3389160 1.3518724 1.4046313 1.4222574 1.4505493 1.6735647 1.6784296 1.7315154 1.7757601 1.8154311 1.8393456 1.8846628 1.8963865 1.9403606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.04000 663 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853204 -3.3829635 -3.3820761 -3.3797431 -3.3764338 -3.3759298 -2.0033117 -2.0032871 -2.0031958 -2.0031872 -2.0030875 -2.0030265 -2.0023195 -2.0022994 -2.0021619 -2.0021143 -1.4557093 -0.4029813 -0.3848914 -0.3776779 -0.2407436 -0.1973259 0.2132922 0.2539256 0.2986342 0.3343504 0.3369341 0.3688653 0.3819878 0.4349111 0.4447845 0.4575450 0.4664922 0.4739300 0.5626476 0.5797149 0.6178135 0.6571993 0.8070113 0.8446426 0.8509758 0.8913352 0.9017525 0.9274747 1.0476391 1.1101114 1.1181802 1.1365683 1.1864493 1.2001726 1.2112171 1.2161524 1.2456333 1.2611583 1.3026957 1.3114435 1.3421396 1.3659628 1.3961026 1.4011705 1.4362250 1.6479334 1.6935321 1.7355669 1.7786616 1.8233445 1.8408664 1.8868955 1.9364385 1.9771293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 893.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.28000 0.04000 664 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853586 -3.3833147 -3.3817351 -3.3797141 -3.3763989 -3.3759615 -2.0033337 -2.0032961 -2.0031954 -2.0031870 -2.0030750 -2.0030303 -2.0023327 -2.0022999 -2.0021612 -2.0021133 -1.4551213 -0.4047668 -0.3878969 -0.3752425 -0.2352853 -0.1983739 0.2080384 0.2427310 0.3052827 0.3396630 0.3402763 0.3656916 0.3846330 0.4297859 0.4400130 0.4518646 0.4642699 0.4742202 0.5625703 0.5726623 0.6168968 0.6440252 0.8033953 0.8466389 0.8615682 0.8862250 0.8866457 0.9346627 1.0679144 1.1189166 1.1413772 1.1429931 1.2018121 1.2037104 1.2138124 1.2202152 1.2538650 1.2623090 1.3189744 1.3257873 1.3460942 1.3777482 1.3834744 1.3892794 1.4202139 1.6253012 1.7094366 1.7415847 1.7802534 1.8082416 1.8657902 1.8935518 1.9725511 1.9826892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.052 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.30000 0.04000 665 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853954 -3.3836567 -3.3814027 -3.3796854 -3.3763638 -3.3759929 -2.0033403 -2.0032849 -2.0031930 -2.0031761 -2.0030196 -2.0029939 -2.0023280 -2.0022995 -2.0021294 -2.0020841 -1.4545490 -0.4061340 -0.3907982 -0.3729880 -0.2303969 -0.1990670 0.2035041 0.2322275 0.3113374 0.3435844 0.3441230 0.3635587 0.3869401 0.4247411 0.4352013 0.4464461 0.4625470 0.4747070 0.5621746 0.5654921 0.6150287 0.6288402 0.8012299 0.8468213 0.8746741 0.8762506 0.8845838 0.9427317 1.0880286 1.1284504 1.1492134 1.1616888 1.2044995 1.2115002 1.2152113 1.2273148 1.2534296 1.2688833 1.3389843 1.3398946 1.3509657 1.3711743 1.3736133 1.4021935 1.4035904 1.6060882 1.7264960 1.7479668 1.7793836 1.7970882 1.8869670 1.9041719 1.9583573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.04000 666 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854311 -3.3839845 -3.3810840 -3.3796577 -3.3763308 -3.3760230 -2.0033449 -2.0032943 -2.0031923 -2.0031737 -2.0030050 -2.0029764 -2.0023321 -2.0023020 -2.0021263 -2.0020791 -1.4540015 -0.4071126 -0.3935541 -0.3709515 -0.2261431 -0.1994084 0.1999653 0.2225021 0.3164725 0.3457706 0.3467887 0.3645580 0.3888290 0.4198955 0.4305932 0.4413694 0.4614226 0.4752953 0.5571486 0.5626375 0.6106953 0.6130867 0.8005465 0.8511169 0.8668995 0.8751117 0.8998601 0.9512013 1.1065763 1.1379838 1.1552116 1.1780035 1.2057045 1.2113783 1.2145188 1.2366244 1.2457240 1.2802316 1.3455272 1.3515499 1.3556145 1.3681062 1.3759133 1.3941927 1.4219360 1.5901531 1.7444093 1.7506253 1.7762120 1.7931518 1.8937414 1.9176072 1.9331016 1.9804478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.34000 0.04000 667 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854648 -3.3842951 -3.3807839 -3.3796317 -3.3762998 -3.3760513 -2.0033713 -2.0033033 -2.0031850 -2.0031717 -2.0029840 -2.0029673 -2.0023406 -2.0023032 -2.0021248 -2.0020724 -1.4534870 -0.4077422 -0.3961257 -0.3691570 -0.2225632 -0.1994226 0.1975792 0.2136293 0.3204599 0.3439399 0.3498114 0.3695122 0.3902664 0.4153490 0.4263673 0.4367165 0.4609709 0.4759316 0.5493926 0.5623104 0.5940556 0.6070844 0.8007841 0.8582068 0.8648702 0.8713003 0.9188762 0.9598139 1.1215613 1.1473229 1.1610459 1.1900553 1.2040197 1.2080840 1.2123512 1.2349289 1.2475831 1.2893935 1.3347512 1.3539948 1.3570084 1.3773345 1.3818140 1.4122330 1.4446795 1.5772853 1.7434148 1.7634893 1.7788829 1.7936520 1.8771551 1.9071917 1.9302987 1.9770009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.04000 668 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854946 -3.3845812 -3.3805066 -3.3796079 -3.3762708 -3.3760774 -2.0033775 -2.0033083 -2.0031759 -2.0031707 -2.0029726 -2.0029313 -2.0023416 -2.0022978 -2.0021142 -2.0020649 -1.4530133 -0.4080731 -0.3984779 -0.3676164 -0.2196650 -0.1991550 0.1963969 0.2056709 0.3231618 0.3404557 0.3525806 0.3767460 0.3912980 0.4111798 0.4226000 0.4325991 0.4612616 0.4765719 0.5414619 0.5620803 0.5758962 0.6009636 0.8009624 0.8641378 0.8677218 0.8725989 0.9386643 0.9682473 1.1298460 1.1561000 1.1667242 1.1976851 1.1986319 1.2053322 1.2084347 1.2267172 1.2588841 1.2904283 1.3206993 1.3441741 1.3651161 1.3909117 1.4006485 1.4386380 1.4702547 1.5670990 1.7302824 1.7836517 1.7848888 1.7958392 1.8470462 1.8821487 1.9334841 1.9782521 1.9829895 1.9975659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.04000 669 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855228 -3.3848397 -3.3802586 -3.3795872 -3.3762452 -3.3761009 -2.0033832 -2.0033337 -2.0031749 -2.0031713 -2.0029703 -2.0029322 -2.0023901 -2.0023527 -2.0021269 -2.0020935 -1.4525878 -0.4081651 -0.4005804 -0.3663299 -0.2174220 -0.1986719 0.1963600 0.1986771 0.3245465 0.3365621 0.3550358 0.3850892 0.3920208 0.4074386 0.4192692 0.4291273 0.4623435 0.4771801 0.5335298 0.5576781 0.5618529 0.5943177 0.8004162 0.8645555 0.8722103 0.8861635 0.9589146 0.9760246 1.1273390 1.1636742 1.1710931 1.1907984 1.2019994 1.2021804 1.2045396 1.2231787 1.2690542 1.2809523 1.3076098 1.3380515 1.3785671 1.4086883 1.4216298 1.4655576 1.4983559 1.5591028 1.7151780 1.7884369 1.7986554 1.7990621 1.8185383 1.8592746 1.9221312 1.9554969 1.9891288 1.9930711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.04000 670 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855473 -3.3850658 -3.3800408 -3.3795685 -3.3762227 -3.3761213 -2.0033865 -2.0033401 -2.0031723 -2.0031697 -2.0029608 -2.0029285 -2.0023933 -2.0023553 -2.0021265 -2.0020894 -1.4522165 -0.4080826 -0.4024054 -0.3652875 -0.2157730 -0.1980496 0.1926928 0.1973026 0.3247152 0.3327965 0.3571327 0.3925161 0.3940529 0.4042012 0.4163229 0.4265465 0.4642322 0.4777377 0.5257124 0.5397532 0.5616480 0.5878102 0.7992099 0.8618495 0.8842579 0.9023268 0.9794723 0.9825342 1.1141968 1.1698568 1.1749127 1.1841355 1.1934425 1.2029572 1.2089166 1.2227041 1.2650443 1.2764280 1.2978572 1.3365572 1.3965352 1.4276099 1.4446905 1.4910505 1.5285627 1.5531421 1.6995305 1.7721416 1.7882572 1.7986713 1.8328655 1.8403688 1.9002197 1.9393372 1.9918640 1.9929157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.535 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.04000 671 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855679 -3.3852560 -3.3798578 -3.3795541 -3.3762038 -3.3761385 -2.0033877 -2.0033557 -2.0031691 -2.0031686 -2.0029528 -2.0029251 -2.0023965 -2.0023855 -2.0021341 -2.0020853 -1.4519051 -0.4078935 -0.4039303 -0.3644730 -0.2146308 -0.1973759 0.1877515 0.1989484 0.3239219 0.3294321 0.3588441 0.3930172 0.4014985 0.4027561 0.4137331 0.4254768 0.4668902 0.4782176 0.5181299 0.5223546 0.5614686 0.5820005 0.7977359 0.8596209 0.8992477 0.9203976 0.9869201 1.0000966 1.0948879 1.1712708 1.1728505 1.1824009 1.1850804 1.2063095 1.2121236 1.2229408 1.2474112 1.2779277 1.2949133 1.3367102 1.4180228 1.4454041 1.4693005 1.5131478 1.5490513 1.5600871 1.6842608 1.7365549 1.7842124 1.7918971 1.8270716 1.8571988 1.8732453 1.9331280 1.9915510 1.9975613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1206.151 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.04000 672 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855845 -3.3854064 -3.3797149 -3.3795409 -3.3761892 -3.3761527 -2.0034240 -2.0033586 -2.0031860 -2.0031743 -2.0029191 -2.0028986 -2.0024316 -2.0024080 -2.0021422 -2.0020788 -1.4516581 -0.4076636 -0.4051356 -0.3638672 -0.2138921 -0.1967387 0.1838787 0.2009271 0.3225725 0.3266244 0.3601675 0.3934580 0.3993462 0.4092601 0.4117331 0.4277321 0.4702063 0.4786089 0.5056564 0.5109446 0.5613188 0.5772715 0.7963402 0.8578783 0.9159824 0.9399336 0.9881610 1.0204458 1.0729486 1.1614918 1.1667080 1.1844323 1.1846218 1.2093208 1.2145079 1.2233459 1.2307058 1.2748201 1.2976037 1.3371886 1.4416440 1.4608177 1.4955281 1.5284437 1.5473065 1.5918214 1.6712024 1.7013033 1.7762545 1.7786113 1.8196659 1.8435729 1.8842379 1.9366369 1.9896526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.04000 673 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855953 -3.3855164 -3.3796067 -3.3795319 -3.3761787 -3.3761625 -2.0034115 -2.0033629 -2.0031930 -2.0031756 -2.0029033 -2.0028735 -2.0024279 -2.0023628 -2.0021379 -2.0020720 -1.4514790 -0.4074513 -0.4060067 -0.3634508 -0.2134548 -0.1962179 0.1811002 0.2028044 0.3211527 0.3244840 0.3610966 0.3938482 0.3978155 0.4094393 0.4125852 0.4352003 0.4739405 0.4788962 0.4898310 0.5044440 0.5612184 0.5738229 0.7952386 0.8566331 0.9333208 0.9605294 0.9853210 1.0395938 1.0501554 1.1466840 1.1621141 1.1869776 1.1877865 1.2120207 1.2162296 1.2164946 1.2242618 1.2718374 1.3007585 1.3377498 1.4650248 1.4741424 1.5226121 1.5336152 1.5476698 1.6218656 1.6633083 1.6676943 1.7624873 1.7682017 1.8151836 1.8163694 1.9114673 1.9457912 1.9861586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.04000 674 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856028 -3.3855820 -3.3795435 -3.3795261 -3.3761717 -3.3761690 -2.0034355 -2.0033646 -2.0031847 -2.0031753 -2.0028816 -2.0028752 -2.0024214 -2.0023697 -2.0021296 -2.0020708 -1.4513706 -0.4073039 -0.4065338 -0.3632080 -0.2132313 -0.1958780 0.1794266 0.2041516 0.3200993 0.3231246 0.3616484 0.3941272 0.3968825 0.4083679 0.4130856 0.4458818 0.4752105 0.4774364 0.4790741 0.4992777 0.5611501 0.5717432 0.7945412 0.8558817 0.9500287 0.9771657 0.9826194 1.0273944 1.0553961 1.1329570 1.1595290 1.1887254 1.1904434 1.2054561 1.2142749 1.2171387 1.2244937 1.2701273 1.3028504 1.3381185 1.4783624 1.4908945 1.5323457 1.5445269 1.5482232 1.6379041 1.6463904 1.6617733 1.7488085 1.7625732 1.7917774 1.8150688 1.9382188 1.9553468 1.9791012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.04000 675 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856054 -3.3856038 -3.3795243 -3.3795227 -3.3761714 -3.3761691 -2.0034600 -2.0033661 -2.0031779 -2.0031769 -2.0028817 -2.0028790 -2.0024178 -2.0023747 -2.0021296 -2.0020706 -1.4513343 -0.4072514 -0.4067102 -0.3631283 -0.2131637 -0.1957598 0.1788677 0.2046420 0.3197115 0.3226568 0.3618308 0.3942295 0.3965703 0.4079785 0.4131366 0.4544090 0.4654984 0.4790854 0.4791348 0.4970657 0.5611264 0.5710497 0.7943029 0.8556303 0.9622791 0.9685910 1.0008470 1.0081991 1.0622808 1.1266734 1.1587415 1.1893032 1.1920574 1.2010942 1.2145942 1.2173747 1.2245919 1.2695292 1.3035611 1.3382466 1.4814955 1.5023577 1.5290348 1.5415852 1.5619711 1.6229512 1.6565165 1.6624888 1.7432054 1.7604373 1.7818103 1.8147212 1.9569620 1.9595727 1.9683685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 679.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 788.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.04000 676 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3849939 -3.3799916 -3.3799916 -3.3767344 -3.3756534 -2.0031814 -2.0031630 -2.0031630 -2.0031185 -2.0031185 -2.0031111 -2.0022882 -2.0021876 -2.0021614 -2.0020715 -1.4607990 -0.4018584 -0.3577405 -0.3577405 -0.3148925 -0.1767660 0.1966228 0.2979694 0.3114734 0.3114734 0.3516418 0.3780491 0.3780491 0.4541698 0.4579665 0.4968464 0.5174123 0.5174123 0.5407608 0.6200778 0.7178163 0.7256249 0.7256249 0.7902805 0.8524432 0.8795943 0.9028455 0.9596826 0.9596826 0.9784214 1.1277745 1.1331039 1.1331039 1.1677207 1.1909411 1.1956922 1.1956942 1.1956942 1.2334777 1.2334777 1.2874172 1.4083289 1.4083289 1.4755678 1.5368173 1.5641400 1.5783858 1.5908143 1.5908143 1.6502057 1.8865579 1.9109508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1047.427 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.859 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.06000 0.04000 0.06000 677 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850037 -3.3848610 -3.3801288 -3.3799862 -3.3767203 -3.3756671 -2.0032455 -2.0031792 -2.0031574 -2.0031519 -2.0031372 -2.0030861 -2.0022595 -2.0022578 -2.0021641 -2.0021088 -1.4605526 -0.4007408 -0.3637472 -0.3587830 -0.3078113 -0.1783134 0.2010825 0.2990307 0.3069401 0.3123422 0.3536987 0.3706618 0.3786092 0.4552869 0.4577450 0.4950209 0.5091650 0.5133472 0.5471497 0.6190672 0.7014321 0.7166914 0.7293488 0.8126075 0.8555356 0.8904128 0.8977709 0.9557142 0.9767426 0.9860137 1.1037694 1.1277918 1.1398537 1.1583956 1.1780124 1.1837389 1.1913237 1.2001272 1.2439421 1.2556167 1.2935541 1.3703964 1.4082532 1.4941440 1.5475396 1.5784473 1.5887646 1.5961522 1.6280502 1.6581491 1.8520224 1.9097584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.757 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.06000 0.06000 678 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850177 -3.3847338 -3.3802573 -3.3799755 -3.3767064 -3.3756792 -2.0032559 -2.0031873 -2.0031517 -2.0031497 -2.0031403 -2.0030863 -2.0022645 -2.0022524 -2.0021425 -2.0021224 -1.4603293 -0.3996181 -0.3678812 -0.3599992 -0.3026216 -0.1795456 0.2048557 0.2996807 0.3034570 0.3133273 0.3554180 0.3638923 0.3791872 0.4561409 0.4575905 0.4934046 0.5037806 0.5100191 0.5506116 0.6179278 0.6880223 0.7144932 0.7338965 0.8230305 0.8594038 0.8923245 0.9054771 0.9515616 0.9778896 1.0028984 1.0961921 1.1110658 1.1304074 1.1680118 1.1721643 1.1778532 1.1912107 1.2039291 1.2515540 1.2642724 1.2972270 1.3510589 1.4098232 1.4990662 1.5468828 1.5935833 1.5999238 1.6097245 1.6534727 1.6651918 1.8298985 1.9130729 1.9871665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.08000 0.06000 679 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850357 -3.3845659 -3.3804259 -3.3799617 -3.3766893 -3.3756947 -2.0032455 -2.0031938 -2.0031586 -2.0031508 -2.0031418 -2.0030733 -2.0022761 -2.0022555 -2.0021423 -2.0021220 -1.4600373 -0.3981562 -0.3723959 -0.3615942 -0.2966738 -0.1811102 0.2095865 0.2970849 0.3027691 0.3146381 0.3553136 0.3575105 0.3797656 0.4570642 0.4573969 0.4913282 0.4982360 0.5058600 0.5537262 0.6163046 0.6745095 0.7115727 0.7399520 0.8299640 0.8657598 0.8937436 0.9195907 0.9465012 0.9799117 1.0203264 1.0877585 1.0912557 1.1267910 1.1542792 1.1779039 1.1808509 1.1920077 1.2093453 1.2608144 1.2710460 1.2997798 1.3361123 1.4119865 1.5003710 1.5431969 1.6016256 1.6183926 1.6370576 1.6749997 1.6796633 1.8074122 1.9151114 1.9601481 1.9864631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.10000 0.06000 680 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850580 -3.3843626 -3.3806308 -3.3799436 -3.3766678 -3.3757141 -2.0032266 -2.0031975 -2.0031758 -2.0031488 -2.0031404 -2.0030535 -2.0022911 -2.0022861 -2.0021557 -2.0021247 -1.4596817 -0.3963860 -0.3770088 -0.3635315 -0.2902500 -0.1829444 0.2149683 0.2919204 0.3045598 0.3162526 0.3452686 0.3599004 0.3802193 0.4569445 0.4580483 0.4888656 0.4927948 0.5010644 0.5563347 0.6141310 0.6617871 0.7077965 0.7474590 0.8331809 0.8734775 0.8972176 0.9356668 0.9420100 0.9835311 1.0294634 1.0760149 1.0862950 1.1218162 1.1384145 1.1787908 1.1892931 1.1936099 1.2169280 1.2711887 1.2761289 1.2992197 1.3272789 1.4139803 1.4989463 1.5368105 1.6077302 1.6439963 1.6695089 1.6873410 1.7034997 1.7870708 1.8987353 1.9528259 1.9692487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.12000 0.06000 681 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850840 -3.3841264 -3.3808710 -3.3799233 -3.3766437 -3.3757363 -2.0032206 -2.0032134 -2.0031747 -2.0031501 -2.0031387 -2.0030479 -2.0023041 -2.0022929 -2.0021578 -2.0021241 -1.4592682 -0.3943490 -0.3815321 -0.3657718 -0.2835360 -0.1849769 0.2205153 0.2865386 0.3070108 0.3181510 0.3341237 0.3625359 0.3803919 0.4562882 0.4587154 0.4860782 0.4876619 0.4957926 0.5584172 0.6113649 0.6503571 0.7032920 0.7563652 0.8337333 0.8809307 0.9016800 0.9335179 0.9577701 0.9876638 1.0196126 1.0827358 1.0872756 1.1099043 1.1313572 1.1802085 1.1940147 1.1970795 1.2268767 1.2789135 1.2830401 1.2945147 1.3250231 1.4156860 1.4954029 1.5275586 1.6149475 1.6734371 1.7005438 1.7062012 1.7223856 1.7714603 1.8668094 1.9457268 1.9622342 1.9841784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1118.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.16000 0.14000 0.06000 682 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851139 -3.3838619 -3.3811405 -3.3799006 -3.3766163 -3.3757619 -2.0032321 -2.0032177 -2.0031963 -2.0031532 -2.0031470 -2.0030604 -2.0023274 -2.0022839 -2.0021598 -2.0021285 -1.4588038 -0.3921149 -0.3858163 -0.3682716 -0.2766658 -0.1871273 0.2254536 0.2818955 0.3099569 0.3198280 0.3227089 0.3653768 0.3801498 0.4551454 0.4589143 0.4830448 0.4830619 0.4902135 0.5600051 0.6079917 0.6405506 0.6982517 0.7665897 0.8323754 0.8874440 0.9048194 0.9269826 0.9794603 0.9881885 1.0061677 1.0822682 1.0957770 1.1099690 1.1313490 1.1822522 1.1964026 1.2012764 1.2383681 1.2814950 1.2883920 1.2944100 1.3266514 1.4167437 1.4900045 1.5152691 1.6233459 1.7053996 1.7170667 1.7318383 1.7416216 1.7670027 1.8327208 1.9280371 1.9436044 1.9984304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.100 83.076 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.18000 0.16000 0.06000 683 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851463 -3.3835704 -3.3814368 -3.3798757 -3.3765867 -3.3757893 -2.0032547 -2.0032237 -2.0031980 -2.0031580 -2.0031455 -2.0030581 -2.0023288 -2.0022815 -2.0021625 -2.0021211 -1.4582961 -0.3905719 -0.3889372 -0.3709840 -0.2697481 -0.1893115 0.2286411 0.2791718 0.3094529 0.3134554 0.3230815 0.3683605 0.3793781 0.4532754 0.4583972 0.4792161 0.4798805 0.4844638 0.5611678 0.6040387 0.6325831 0.6927968 0.7780194 0.8295345 0.8923396 0.9039843 0.9202995 0.9821389 0.9960783 1.0051262 1.0826236 1.0938329 1.1302707 1.1373694 1.1850090 1.1987297 1.2050487 1.2508050 1.2815098 1.2841614 1.3064759 1.3293127 1.4170248 1.4824538 1.5001958 1.6333137 1.7265379 1.7376314 1.7382861 1.7618355 1.7895561 1.8029787 1.9117508 1.9213138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 864.647 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.18000 0.06000 684 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851809 -3.3832584 -3.3817541 -3.3798489 -3.3765546 -3.3758185 -2.0032661 -2.0032230 -2.0031998 -2.0031571 -2.0031320 -2.0030515 -2.0023034 -2.0022894 -2.0021599 -2.0021193 -1.4577535 -0.3937514 -0.3868568 -0.3738604 -0.2628813 -0.1914458 0.2289604 0.2794962 0.2968959 0.3173254 0.3257753 0.3714347 0.3780159 0.4504683 0.4569707 0.4761680 0.4766597 0.4788444 0.5619717 0.5995372 0.6265551 0.6868568 0.7904528 0.8256838 0.8898759 0.9033752 0.9138701 0.9710808 0.9952952 1.0292607 1.0849875 1.1020101 1.1369208 1.1604092 1.1886485 1.2015658 1.2084810 1.2636397 1.2760240 1.2859378 1.3188294 1.3324453 1.4160026 1.4711880 1.4843848 1.6446184 1.7224505 1.7528947 1.7585646 1.7595969 1.8032511 1.8263050 1.8981814 1.9021101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.20000 0.06000 685 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852178 -3.3829311 -3.3820887 -3.3798209 -3.3765210 -3.3758494 -2.0032814 -2.0032402 -2.0031980 -2.0031641 -2.0031209 -2.0030517 -2.0023085 -2.0022975 -2.0021624 -2.0021168 -1.4571847 -0.3970110 -0.3842336 -0.3768505 -0.2561618 -0.1934492 0.2263041 0.2829130 0.2843569 0.3216815 0.3287213 0.3744266 0.3761464 0.4467227 0.4545390 0.4719903 0.4734842 0.4753601 0.5624801 0.5944788 0.6224275 0.6801283 0.8031847 0.8218583 0.8782087 0.9063308 0.9092415 0.9531557 1.0042486 1.0549551 1.0893976 1.1152253 1.1447452 1.1814941 1.1962829 1.2047479 1.2116204 1.2701223 1.2772311 1.2880365 1.3311514 1.3354863 1.4132214 1.4538110 1.4708163 1.6570789 1.7113831 1.7350538 1.7685523 1.7802898 1.8349309 1.8534150 1.8908034 1.8937515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.22000 0.06000 686 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852555 -3.3825922 -3.3824350 -3.3797923 -3.3764863 -3.3758815 -2.0032986 -2.0032630 -2.0032055 -2.0031791 -2.0031090 -2.0030357 -2.0023077 -2.0023052 -2.0021651 -2.0021213 -1.4565991 -0.3998764 -0.3815757 -0.3799023 -0.2496865 -0.1952478 0.2216746 0.2718954 0.2886161 0.3264695 0.3318508 0.3733192 0.3777672 0.4422577 0.4511493 0.4662955 0.4704541 0.4742737 0.5627547 0.5888337 0.6199687 0.6721236 0.8106355 0.8240520 0.8654411 0.9010723 0.9137332 0.9339070 1.0192612 1.0808671 1.0954602 1.1272910 1.1581126 1.1900389 1.2063580 1.2126411 1.2195592 1.2655726 1.2902708 1.2911112 1.3382818 1.3441993 1.4084476 1.4327961 1.4580714 1.6702605 1.6879732 1.7305779 1.7739801 1.8037364 1.8476631 1.8703431 1.8902380 1.9205198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.24000 0.06000 687 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852948 -3.3827865 -3.3822485 -3.3797630 -3.3764510 -3.3759140 -2.0033076 -2.0032764 -2.0031996 -2.0031790 -2.0030942 -2.0030214 -2.0023123 -2.0023010 -2.0021620 -2.0021171 -1.4560058 -0.4023125 -0.3829728 -0.3789575 -0.2435528 -0.1967796 0.2162196 0.2598947 0.2952383 0.3316112 0.3351116 0.3703137 0.3807200 0.4373558 0.4469881 0.4605046 0.4676795 0.4739673 0.5628356 0.5826096 0.6186634 0.6622931 0.8081933 0.8373057 0.8549817 0.8953707 0.9100287 0.9251667 1.0375055 1.1023007 1.1069062 1.1359178 1.1764121 1.1942493 1.2099200 1.2163184 1.2390267 1.2620329 1.2971988 1.3038071 1.3418229 1.3573844 1.4016111 1.4115019 1.4442839 1.6611692 1.6855348 1.7327900 1.7773744 1.8280257 1.8324474 1.8832628 1.9183508 1.9568416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.06000 688 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853331 -3.3831391 -3.3819050 -3.3797338 -3.3764157 -3.3759458 -2.0033195 -2.0032864 -2.0031879 -2.0031808 -2.0030796 -2.0030221 -2.0023232 -2.0022912 -2.0021597 -2.0021140 -1.4554145 -0.4043130 -0.3860051 -0.3764494 -0.2378565 -0.1979971 0.2107622 0.2484164 0.3020268 0.3369230 0.3384555 0.3670914 0.3834944 0.4322627 0.4423336 0.4548103 0.4652542 0.4740888 0.5627510 0.5758910 0.6177387 0.6502961 0.8046953 0.8483420 0.8530964 0.8901856 0.8944966 0.9311897 1.0573733 1.1109901 1.1307476 1.1428008 1.1944450 1.1983327 1.2125457 1.2196857 1.2513754 1.2616463 1.3093925 1.3173136 1.3462556 1.3696832 1.3910786 1.3956224 1.4290879 1.6374318 1.7004967 1.7379486 1.7791554 1.8173180 1.8519739 1.8902885 1.9560781 1.9854708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 923.860 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.28000 0.06000 689 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853711 -3.3834865 -3.3815681 -3.3797051 -3.3763811 -3.3759777 -2.0033379 -2.0032996 -2.0031950 -2.0031820 -2.0030584 -2.0030188 -2.0023297 -2.0023006 -2.0021582 -2.0021051 -1.4548344 -0.4058867 -0.3889575 -0.3740998 -0.2326854 -0.1988714 0.2058316 0.2375763 0.3084251 0.3416219 0.3420950 0.3642923 0.3859714 0.4271729 0.4374985 0.4493061 0.4632780 0.4744659 0.5624056 0.5688851 0.6163003 0.6361670 0.8021660 0.8461449 0.8686850 0.8809331 0.8865182 0.9391010 1.0776108 1.1201072 1.1490117 1.1524923 1.2004718 1.2080933 1.2140729 1.2243976 1.2550442 1.2646629 1.3273195 1.3306942 1.3522039 1.3723972 1.3776708 1.3974661 1.4131201 1.6165862 1.7163502 1.7444599 1.7785598 1.8049694 1.8732692 1.9009934 1.9706096 1.9901886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.06000 690 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854074 -3.3838220 -3.3812418 -3.3796768 -3.3763469 -3.3760085 -2.0033426 -2.0032995 -2.0031928 -2.0031758 -2.0030129 -2.0029857 -2.0023273 -2.0023003 -2.0021352 -2.0020840 -1.4542746 -0.4070551 -0.3917861 -0.3719514 -0.2281134 -0.1993942 0.2017725 0.2274718 0.3140527 0.3448757 0.3453944 0.3634667 0.3880629 0.4222310 0.4327723 0.4440848 0.4618565 0.4749975 0.5599587 0.5635761 0.6134200 0.6204916 0.8010179 0.8482951 0.8703714 0.8763834 0.8926887 0.9476534 1.0971169 1.1297599 1.1551635 1.1707125 1.2030855 1.2113275 1.2149455 1.2308431 1.2522614 1.2733519 1.3395616 1.3455199 1.3583865 1.3675663 1.3723710 1.4000340 1.4134159 1.5990430 1.7331481 1.7501090 1.7747678 1.7986297 1.8883216 1.9124799 1.9465725 1.9887509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.06000 691 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854421 -3.3841416 -3.3809319 -3.3796503 -3.3763147 -3.3760377 -2.0033563 -2.0033186 -2.0031860 -2.0031742 -2.0029960 -2.0029724 -2.0023414 -2.0023089 -2.0021341 -2.0020793 -1.4537436 -0.4078528 -0.3944515 -0.3700350 -0.2241931 -0.1995791 0.1987959 0.2181829 0.3186334 0.3450206 0.3481474 0.3665461 0.3897073 0.4175447 0.4283607 0.4392359 0.4610733 0.4756043 0.5528569 0.5626238 0.6024290 0.6101439 0.8010552 0.8538904 0.8655568 0.8736270 0.9095786 0.9565507 1.1141939 1.1392923 1.1609376 1.1846555 1.2037689 1.2088485 1.2135550 1.2347475 1.2480229 1.2841525 1.3390570 1.3532503 1.3578229 1.3703427 1.3774774 1.4056301 1.4341554 1.5846777 1.7472130 1.7511882 1.7745857 1.7976827 1.8847375 1.9207032 1.9230964 1.9778919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.06000 692 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854740 -3.3844411 -3.3806426 -3.3796254 -3.3762850 -3.3760650 -2.0033752 -2.0033252 -2.0031837 -2.0031722 -2.0029798 -2.0029503 -2.0023465 -2.0023085 -2.0021278 -2.0020722 -1.4532496 -0.4083238 -0.3969172 -0.3683688 -0.2209502 -0.1994599 0.1970037 0.2097776 0.3219808 0.3422117 0.3510318 0.3727734 0.3909090 0.4132061 0.4243937 0.4348528 0.4610019 0.4762389 0.5450588 0.5621285 0.5848993 0.6043198 0.8015021 0.8598340 0.8685833 0.8703966 0.9282326 0.9655677 1.1263518 1.1485217 1.1665236 1.1945163 1.1991392 1.2067840 1.2105789 1.2283866 1.2545560 1.2897685 1.3263372 1.3526400 1.3593638 1.3765389 1.3954960 1.4281163 1.4581700 1.5732059 1.7365997 1.7672465 1.7823924 1.7992929 1.8600306 1.8964753 1.9299969 1.9776471 1.9910462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.06000 693 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855034 -3.3847137 -3.3803801 -3.3796033 -3.3762572 -3.3760898 -2.0033804 -2.0033277 -2.0031763 -2.0031663 -2.0029750 -2.0029428 -2.0023785 -2.0023599 -2.0021335 -2.0020939 -1.4528001 -0.4085225 -0.3991516 -0.3669581 -0.2183784 -0.1990895 0.1963917 0.2023114 0.3240028 0.3385055 0.3536392 0.3805429 0.3917477 0.4092821 0.4208926 0.4310615 0.4616991 0.4768628 0.5371573 0.5607804 0.5678743 0.5978002 0.8014575 0.8658224 0.8668726 0.8804723 0.9472409 0.9745238 1.1296228 1.1569457 1.1708851 1.1921588 1.2015991 1.2041548 1.2057077 1.2230285 1.2636987 1.2861024 1.3121755 1.3446814 1.3700835 1.3934078 1.4155529 1.4538757 1.4850469 1.5643013 1.7222851 1.7786653 1.7936496 1.8037623 1.8282839 1.8729878 1.9251123 1.9679516 1.9836369 1.9986692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.06000 694 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849564 -3.3801461 -3.3795831 -3.3762330 -3.3761118 -2.0033847 -2.0033341 -2.0031735 -2.0031647 -2.0029651 -2.0029306 -2.0023817 -2.0023623 -2.0021294 -2.0020898 -1.4524018 -0.4085090 -0.4011268 -0.3657977 -0.2164366 -0.1985353 0.1958277 0.1968524 0.3247262 0.3347209 0.3559104 0.3890441 0.3923706 0.4058857 0.4178061 0.4280288 0.4631976 0.4774422 0.5293033 0.5478797 0.5625568 0.5911025 0.8006230 0.8638833 0.8757318 0.8956745 0.9654965 0.9836764 1.1213463 1.1644835 1.1748150 1.1866513 1.1978046 1.2024898 1.2070257 1.2215920 1.2706714 1.2738030 1.3018183 1.3409422 1.3856234 1.4130434 1.4373114 1.4792179 1.5143602 1.5577573 1.7069444 1.7784771 1.7934802 1.8015540 1.8205128 1.8531145 1.9079743 1.9500741 1.9854670 1.9967904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.06000 695 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855525 -3.3851650 -3.3799452 -3.3795659 -3.3762122 -3.3761309 -2.0033869 -2.0033407 -2.0031707 -2.0031679 -2.0029559 -2.0029268 -2.0023864 -2.0023653 -2.0021289 -2.0020856 -1.4520606 -0.4083473 -0.4028211 -0.3648741 -0.2150525 -0.1978793 0.1903762 0.1981522 0.3243301 0.3312283 0.3578087 0.3927820 0.3975225 0.4033457 0.4150881 0.4261373 0.4654842 0.4779533 0.5216143 0.5306297 0.5620265 0.5848481 0.7992801 0.8614542 0.8889745 0.9131783 0.9793716 0.9956290 1.1047357 1.1701459 1.1748178 1.1822413 1.1892999 1.2044744 1.2106678 1.2217148 1.2565144 1.2737924 1.2975471 1.3398581 1.4051493 1.4327673 1.4602833 1.5021068 1.5454099 1.5534810 1.6914651 1.7510249 1.7878021 1.7955998 1.8294872 1.8497340 1.8849944 1.9373685 1.9870140 1.9976211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.42000 0.06000 696 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855713 -3.3853358 -3.3797826 -3.3795518 -3.3761957 -3.3761469 -2.0034214 -2.0033531 -2.0031854 -2.0031747 -2.0029274 -2.0029242 -2.0024059 -2.0024002 -2.0021356 -2.0020868 -1.4517814 -0.4080987 -0.4042193 -0.3641686 -0.2141288 -0.1972105 0.1859760 0.1999789 0.3231733 0.3282085 0.3593194 0.3932322 0.3998001 0.4064565 0.4128175 0.4264686 0.4684839 0.4783680 0.5135870 0.5144142 0.5617561 0.5795110 0.7978398 0.8594899 0.9045923 0.9323411 0.9853345 1.0126275 1.0842622 1.1661220 1.1703747 1.1808237 1.1863781 1.2075204 1.2133084 1.2220807 1.2392791 1.2720585 1.2987482 1.3397559 1.4273969 1.4508181 1.4842555 1.5199115 1.5517598 1.5772713 1.6771400 1.7167545 1.7820687 1.7844702 1.8217339 1.8569732 1.8730005 1.9348024 1.9871948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.06000 697 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855849 -3.3854659 -3.3796559 -3.3795406 -3.3761826 -3.3761587 -2.0034109 -2.0033565 -2.0031889 -2.0031720 -2.0029111 -2.0028854 -2.0024224 -2.0023778 -2.0021348 -2.0020719 -1.4515684 -0.4078144 -0.4053156 -0.3636615 -0.2135588 -0.1966164 0.1826569 0.2019257 0.3217487 0.3257502 0.3604405 0.3936409 0.3982485 0.4096947 0.4120966 0.4312688 0.4720504 0.4786487 0.4976514 0.5074016 0.5615834 0.5753819 0.7965887 0.8580089 0.9215008 0.9526329 0.9854046 1.0309588 1.0624971 1.1530220 1.1649917 1.1838973 1.1880472 1.2106996 1.2154389 1.2213899 1.2252619 1.2694184 1.3016152 1.3400188 1.4506636 1.4663632 1.5088369 1.5298309 1.5529303 1.6084660 1.6664531 1.6829916 1.7694938 1.7740341 1.8168537 1.8292634 1.8984300 1.9409530 1.9853425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.06000 698 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855942 -3.3855541 -3.3795706 -3.3795339 -3.3761741 -3.3761671 -2.0034378 -2.0033651 -2.0031893 -2.0031761 -2.0028930 -2.0028770 -2.0024246 -2.0023688 -2.0021330 -2.0020718 -1.4514247 -0.4075275 -0.4061182 -0.3633349 -0.2132432 -0.1961733 0.1804347 0.2035561 0.3205268 0.3239608 0.3611765 0.3939722 0.3970822 0.4087910 0.4129540 0.4405386 0.4757744 0.4783340 0.4830235 0.5014609 0.5614717 0.5725942 0.7956872 0.8570163 0.9385931 0.9728699 0.9810154 1.0397582 1.0485369 1.1386666 1.1611899 1.1870325 1.1897248 1.2092849 1.2143151 1.2165686 1.2236062 1.2675008 1.3039842 1.3403065 1.4701636 1.4806116 1.5273620 1.5363729 1.5545861 1.6360891 1.6514530 1.6621113 1.7546628 1.7666704 1.8027603 1.8147698 1.9249911 1.9506133 1.9810555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.06000 699 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855991 -3.3855978 -3.3795301 -3.3795282 -3.3761713 -3.3761693 -2.0034469 -2.0033662 -2.0031802 -2.0031757 -2.0028817 -2.0028770 -2.0024192 -2.0023723 -2.0021291 -2.0020711 -1.4513524 -0.4072650 -0.4066304 -0.3631752 -0.2131060 -0.1959370 0.1793205 0.2044871 0.3198352 0.3230036 0.3615412 0.3941643 0.3964820 0.4080831 0.4131359 0.4513385 0.4687117 0.4786243 0.4794644 0.4975093 0.5614146 0.5711982 0.7952192 0.8565186 0.9542850 0.9700325 0.9952308 1.0187643 1.0596636 1.1282181 1.1596270 1.1888544 1.1915552 1.2022661 1.2146844 1.2172433 1.2237363 1.2665689 1.3052569 1.3404830 1.4785726 1.4951559 1.5288977 1.5407477 1.5643978 1.6269192 1.6546022 1.6623750 1.7453325 1.7626895 1.7844895 1.8140366 1.9492274 1.9583462 1.9716696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.118 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.06000 700 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849895 -3.3849889 -3.3799971 -3.3799964 -3.3767334 -3.3756546 -2.0032137 -2.0031631 -2.0031626 -2.0031327 -2.0031195 -2.0031145 -2.0022885 -2.0021895 -2.0021858 -2.0020866 -1.4607798 -0.4018857 -0.3583800 -0.3577127 -0.3140525 -0.1770293 0.1971331 0.2979643 0.3111446 0.3114138 0.3518085 0.3776560 0.3779950 0.4543338 0.4579011 0.4966991 0.5168547 0.5169283 0.5414486 0.6201288 0.7157688 0.7242757 0.7250903 0.7933057 0.8528880 0.8806110 0.9027192 0.9598881 0.9616319 0.9784107 1.1212841 1.1330958 1.1374453 1.1658995 1.1893681 1.1932060 1.1948379 1.1958849 1.2352789 1.2370386 1.2883627 1.4056856 1.4071950 1.4768235 1.5398741 1.5647145 1.5781500 1.5920073 1.5940737 1.6510680 1.8786249 1.9147368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.827 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.04000 0.08000 701 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3848043 -3.3801866 -3.3799976 -3.3767125 -3.3756743 -2.0032445 -2.0031858 -2.0031600 -2.0031519 -2.0031391 -2.0030866 -2.0022604 -2.0022537 -2.0021656 -2.0021111 -1.4604228 -0.4002493 -0.3669355 -0.3587065 -0.3044521 -0.1792511 0.2035396 0.2991623 0.3052867 0.3124244 0.3547754 0.3674249 0.3783141 0.4558983 0.4575737 0.4940578 0.5062138 0.5108524 0.5499052 0.6179567 0.6950822 0.7147938 0.7290658 0.8205373 0.8566960 0.8901373 0.9051684 0.9554824 0.9768369 0.9947287 1.0952080 1.1214395 1.1372103 1.1618355 1.1699059 1.1790014 1.1938536 1.2031844 1.2493330 1.2611411 1.2963744 1.3609593 1.4038055 1.4991505 1.5531997 1.5831982 1.5969171 1.6044448 1.6420499 1.6631244 1.8356686 1.9119728 1.9955879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.06000 0.08000 702 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850101 -3.3846565 -3.3803348 -3.3799847 -3.3766965 -3.3756885 -2.0032293 -2.0031910 -2.0031630 -2.0031486 -2.0031437 -2.0030784 -2.0022555 -2.0022508 -2.0021468 -2.0021156 -1.4601661 -0.3989542 -0.3712774 -0.3600120 -0.2989626 -0.1806499 0.2077957 0.2983374 0.3030240 0.3135595 0.3567046 0.3597594 0.3788850 0.4567252 0.4574567 0.4922073 0.5007118 0.5072147 0.5532725 0.6161204 0.6824438 0.7120488 0.7345225 0.8289310 0.8612455 0.8921111 0.9165243 0.9509133 0.9778952 1.0121597 1.0877328 1.1001548 1.1330276 1.1617233 1.1699608 1.1756519 1.1951649 1.2077842 1.2572609 1.2685284 1.2995549 1.3436709 1.4056270 1.5026336 1.5507678 1.5963841 1.6099074 1.6249455 1.6679249 1.6717041 1.8144405 1.9141631 1.9704376 1.9883602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.08000 0.08000 703 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850302 -3.3844703 -3.3805219 -3.3799688 -3.3766772 -3.3757057 -2.0032247 -2.0031966 -2.0031617 -2.0031496 -2.0031482 -2.0030699 -2.0022808 -2.0022626 -2.0021536 -2.0021231 -1.4598434 -0.3973360 -0.3758323 -0.3617120 -0.2928469 -0.1823506 0.2128664 0.2941072 0.3038806 0.3150137 0.3504435 0.3589787 0.3794033 0.4568787 0.4579320 0.4899208 0.4951918 0.5028628 0.5561799 0.6137100 0.6699678 0.7086146 0.7415086 0.8335902 0.8679156 0.8956010 0.9319001 0.9455377 0.9803911 1.0270782 1.0778633 1.0856260 1.1288382 1.1471291 1.1700551 1.1845056 1.1972032 1.2141295 1.2663873 1.2743881 1.3005223 1.3317743 1.4077977 1.5025931 1.5455674 1.6049449 1.6301037 1.6547379 1.6828724 1.6928661 1.7940610 1.9078735 1.9518165 1.9743589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.10000 0.08000 704 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850544 -3.3842504 -3.3807459 -3.3799503 -3.3766544 -3.3757269 -2.0032289 -2.0032070 -2.0031880 -2.0031569 -2.0031486 -2.0030580 -2.0023048 -2.0022877 -2.0021594 -2.0021337 -1.4594602 -0.3954339 -0.3803821 -0.3637515 -0.2863367 -0.1842859 0.2183670 0.2888312 0.3059315 0.3167546 0.3398605 0.3615081 0.3797290 0.4563908 0.4586887 0.4872666 0.4898670 0.4979752 0.5585378 0.6107286 0.6584028 0.7044195 0.7499014 0.8353173 0.8750801 0.9004401 0.9387032 0.9509212 0.9842336 1.0269397 1.0755467 1.0831255 1.1181908 1.1374418 1.1712757 1.1913181 1.2000301 1.2226652 1.2751516 1.2797719 1.2974222 1.3265228 1.4097924 1.4999322 1.5375185 1.6120417 1.6566042 1.6876293 1.6968960 1.7136795 1.7773119 1.8824632 1.9443766 1.9664113 1.9920356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1221.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.12000 0.08000 705 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850826 -3.3839995 -3.3810012 -3.3799286 -3.3766288 -3.3757507 -2.0032301 -2.0032184 -2.0031902 -2.0031590 -2.0031544 -2.0030586 -2.0023225 -2.0022965 -2.0021619 -2.0021315 -1.4590228 -0.3933119 -0.3847562 -0.3660814 -0.2795934 -0.1863796 0.2236845 0.2837678 0.3085612 0.3186875 0.3284505 0.3642655 0.3797167 0.4554976 0.4591232 0.4843449 0.4849345 0.4927252 0.5603524 0.6072360 0.6481398 0.6996167 0.7595754 0.8350679 0.8817140 0.9048947 0.9322049 0.9711581 0.9869318 1.0143438 1.0769318 1.0948805 1.1051262 1.1359395 1.1732534 1.1958173 1.2034915 1.2332348 1.2797840 1.2887847 1.2916189 1.3265821 1.4115637 1.4950229 1.5265313 1.6199091 1.6870316 1.7091111 1.7258013 1.7276190 1.7684743 1.8499364 1.9298185 1.9546174 1.9932435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.14000 0.08000 706 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851136 -3.3837208 -3.3812837 -3.3799046 -3.3765999 -3.3757769 -2.0032376 -2.0032188 -2.0031939 -2.0031546 -2.0031477 -2.0030584 -2.0023240 -2.0022753 -2.0021615 -2.0021205 -1.4585385 -0.3912867 -0.3885814 -0.3686531 -0.2727405 -0.1885493 0.2278483 0.2799997 0.3115773 0.3157089 0.3217316 0.3672019 0.3792444 0.4539975 0.4589621 0.4805982 0.4812294 0.4872987 0.5616835 0.6033410 0.6393887 0.6943719 0.7703471 0.8333104 0.8874176 0.9063537 0.9254544 0.9831140 0.9924561 1.0064763 1.0763769 1.0928928 1.1207122 1.1377342 1.1762736 1.1992994 1.2071992 1.2451143 1.2820280 1.2855445 1.3001206 1.3291310 1.4128139 1.4879284 1.5126965 1.6289765 1.7165697 1.7237831 1.7341279 1.7590587 1.7755014 1.8177593 1.9139614 1.9328544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.16000 0.08000 707 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851474 -3.3834187 -3.3815912 -3.3798788 -3.3765692 -3.3758054 -2.0032603 -2.0032287 -2.0031951 -2.0031548 -2.0031383 -2.0030591 -2.0022994 -2.0022836 -2.0021604 -2.0021205 -1.4580153 -0.3931616 -0.3880338 -0.3714170 -0.2658838 -0.1907122 0.2296227 0.2787836 0.3032759 0.3154221 0.3240535 0.3702418 0.3782181 0.4516548 0.4579662 0.4769500 0.4780160 0.4819494 0.5625978 0.5991515 0.6322495 0.6887147 0.7819169 0.8304961 0.8903756 0.9035472 0.9193532 0.9766970 0.9951881 1.0209666 1.0765468 1.0971244 1.1379455 1.1466760 1.1808223 1.2023490 1.2107375 1.2574458 1.2784710 1.2849066 1.3118101 1.3322036 1.4131746 1.4778009 1.4969161 1.6392566 1.7192801 1.7481147 1.7502887 1.7678814 1.7972700 1.8079498 1.8999686 1.9121241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.18000 0.08000 708 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851828 -3.3830982 -3.3819183 -3.3798516 -3.3765365 -3.3758354 -2.0032763 -2.0032423 -2.0031970 -2.0031594 -2.0031290 -2.0030553 -2.0023052 -2.0022913 -2.0021623 -2.0021179 -1.4574616 -0.3965374 -0.3855165 -0.3743231 -0.2591218 -0.1927850 0.2283018 0.2808121 0.2907908 0.3194765 0.3268648 0.3732862 0.3766461 0.4483578 0.4559883 0.4733953 0.4748012 0.4774966 0.5631658 0.5946804 0.6267746 0.6824679 0.7935774 0.8275909 0.8838750 0.9039040 0.9141249 0.9631789 0.9983294 1.0453592 1.0794571 1.1097286 1.1440912 1.1653414 1.1892345 1.2053462 1.2146990 1.2685193 1.2745609 1.2867528 1.3235602 1.3354715 1.4122126 1.4630925 1.4815077 1.6506059 1.7140741 1.7460916 1.7646839 1.7733718 1.8157183 1.8423554 1.8899257 1.8967802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.20000 0.08000 709 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852204 -3.3827644 -3.3822589 -3.3798227 -3.3765019 -3.3758668 -2.0032873 -2.0032440 -2.0031935 -2.0031583 -2.0031132 -2.0030438 -2.0023051 -2.0022974 -2.0021616 -2.0021150 -1.4568866 -0.3995930 -0.3828751 -0.3773201 -0.2525513 -0.1946907 0.2244547 0.2781862 0.2857438 0.3239886 0.3299053 0.3740815 0.3767279 0.4442269 0.4530069 0.4686678 0.4716941 0.4751845 0.5634459 0.5897942 0.6229598 0.6752209 0.8030194 0.8272900 0.8716255 0.9047121 0.9125338 0.9444777 1.0101782 1.0707665 1.0846711 1.1250572 1.1524627 1.1766640 1.2028352 1.2090820 1.2212894 1.2668195 1.2838992 1.2892686 1.3351467 1.3397961 1.4096313 1.4438963 1.4673220 1.6627122 1.7003021 1.7318488 1.7730700 1.7948609 1.8477957 1.8531708 1.8924372 1.9015189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.22000 0.08000 710 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852587 -3.3826088 -3.3824224 -3.3797939 -3.3764671 -3.3758994 -2.0033046 -2.0032722 -2.0032037 -2.0031789 -2.0031037 -2.0030297 -2.0023105 -2.0023057 -2.0021642 -2.0021193 -1.4562994 -0.4022368 -0.3804575 -0.3801412 -0.2462705 -0.1963620 0.2192711 0.2660991 0.2919651 0.3288879 0.3331156 0.3714334 0.3796574 0.4395241 0.4491487 0.4632565 0.4687841 0.4743134 0.5634913 0.5843255 0.6205941 0.6664378 0.8059786 0.8343179 0.8600055 0.9003480 0.9148573 0.9277957 1.0266964 1.0908872 1.0965590 1.1373154 1.1665710 1.1827348 1.2091600 1.2149851 1.2355244 1.2627504 1.2932888 1.2963028 1.3420433 1.3490614 1.4051282 1.4230896 1.4529997 1.6708403 1.6816804 1.7301605 1.7777526 1.8174819 1.8406385 1.8714823 1.9070761 1.9346606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.08000 711 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852976 -3.3829613 -3.3820781 -3.3797646 -3.3764318 -3.3759316 -2.0033137 -2.0032823 -2.0031950 -2.0031786 -2.0030870 -2.0030219 -2.0023172 -2.0022984 -2.0021612 -2.0021159 -1.4557095 -0.4044476 -0.3834041 -0.3776681 -0.2403745 -0.1977444 0.2137389 0.2544128 0.2987566 0.3340297 0.3364644 0.3683495 0.3825244 0.4345222 0.4446688 0.4577371 0.4661889 0.4741315 0.5633341 0.5782319 0.6191316 0.6556514 0.8044315 0.8470514 0.8514111 0.8953704 0.9032557 0.9284604 1.0457130 1.0991466 1.1207892 1.1455609 1.1841546 1.1881774 1.2116335 1.2196340 1.2494077 1.2611685 1.3020000 1.3085856 1.3474725 1.3606146 1.3979323 1.4050517 1.4378357 1.6506961 1.6912839 1.7338030 1.7803425 1.8258704 1.8399154 1.8828606 1.9402908 1.9668885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.26000 0.08000 712 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853356 -3.3833121 -3.3817371 -3.3797359 -3.3763967 -3.3759634 -2.0033278 -2.0033034 -2.0031908 -2.0031811 -2.0030735 -2.0030232 -2.0023326 -2.0023029 -2.0021616 -2.0021135 -1.4551262 -0.4062249 -0.3863855 -0.3752425 -0.2349549 -0.1988007 0.2085085 0.2433014 0.3054027 0.3389357 0.3400678 0.3653157 0.3851402 0.4294390 0.4398722 0.4522907 0.4640004 0.4743288 0.5629123 0.5716706 0.6177335 0.6427180 0.8023754 0.8467837 0.8613802 0.8884515 0.8912711 0.9360191 1.0658341 1.1080921 1.1433004 1.1520389 1.1911009 1.2018372 1.2131698 1.2233646 1.2542245 1.2637171 1.3166323 1.3207846 1.3542031 1.3682496 1.3851661 1.3996778 1.4221964 1.6288002 1.7052310 1.7397864 1.7805701 1.8130596 1.8599785 1.8949388 1.9743354 1.9809184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.08000 713 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853726 -3.3836541 -3.3814047 -3.3797072 -3.3763625 -3.3759947 -2.0033397 -2.0033083 -2.0031925 -2.0031799 -2.0030404 -2.0029998 -2.0023365 -2.0023054 -2.0021542 -2.0020992 -1.4545585 -0.4075821 -0.3892722 -0.3729983 -0.2300912 -0.1995130 0.2039991 0.2328747 0.3114478 0.3426469 0.3439629 0.3633239 0.3874020 0.4244434 0.4350665 0.4470370 0.4623290 0.4747474 0.5614529 0.5655628 0.6154477 0.6279631 0.8011922 0.8466033 0.8714273 0.8783481 0.8911391 0.9447942 1.0858496 1.1177384 1.1578921 1.1631438 1.1951458 1.2095467 1.2146013 1.2273154 1.2573773 1.2662874 1.3281678 1.3368798 1.3606057 1.3705783 1.3741224 1.4076381 1.4093345 1.6097027 1.7198367 1.7465841 1.7771390 1.8052969 1.8761517 1.9079234 1.9592914 1.9949542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.08000 714 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854085 -3.3839832 -3.3810860 -3.3796797 -3.3763293 -3.3760249 -2.0033552 -2.0033153 -2.0031924 -2.0031756 -2.0030031 -2.0029815 -2.0023407 -2.0023084 -2.0021357 -2.0020825 -1.4540154 -0.4085456 -0.3920231 -0.3709731 -0.2258469 -0.1998845 0.2004779 0.2232216 0.3165707 0.3449251 0.3464862 0.3643351 0.3892293 0.4196619 0.4304988 0.4420783 0.4612603 0.4752929 0.5557673 0.5632270 0.6095822 0.6139955 0.8011628 0.8503741 0.8673305 0.8765865 0.9021482 0.9542250 1.1044347 1.1278357 1.1634665 1.1788039 1.1984256 1.2083610 1.2144454 1.2304694 1.2551963 1.2754294 1.3348751 1.3468308 1.3606010 1.3705173 1.3773969 1.4053026 1.4262904 1.5937129 1.7344173 1.7502152 1.7732423 1.8033070 1.8820453 1.9160010 1.9347734 1.9803448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.32000 0.08000 715 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854416 -3.3842932 -3.3807857 -3.3796544 -3.3762981 -3.3760532 -2.0033720 -2.0033278 -2.0031847 -2.0031739 -2.0029902 -2.0029569 -2.0023472 -2.0023228 -2.0021319 -2.0020763 -1.4535051 -0.4091523 -0.3946024 -0.3691912 -0.2222622 -0.1999373 0.1980971 0.2144167 0.3205398 0.3434726 0.3492630 0.3690939 0.3905927 0.4151989 0.4263348 0.4375278 0.4608757 0.4758933 0.5482738 0.5622793 0.5937691 0.6077295 0.8019028 0.8560197 0.8663383 0.8738457 0.9183869 0.9641422 1.1196175 1.1377665 1.1685236 1.1900747 1.1991855 1.2046346 1.2120307 1.2278902 1.2557476 1.2838833 1.3298540 1.3540188 1.3577600 1.3689271 1.3920031 1.4216804 1.4483688 1.5808116 1.7401789 1.7520165 1.7778832 1.8045710 1.8661717 1.9111141 1.9232283 1.9738097 1.9971880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.08000 716 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854726 -3.3845789 -3.3805088 -3.3796305 -3.3762692 -3.3760794 -2.0033772 -2.0033359 -2.0031776 -2.0031721 -2.0029746 -2.0029498 -2.0023492 -2.0023236 -2.0021305 -2.0020693 -1.4530354 -0.4094482 -0.3969788 -0.3676639 -0.2193500 -0.1997115 0.1969019 0.2065217 0.3232092 0.3402200 0.3519826 0.3760214 0.3915442 0.4111506 0.4226443 0.4335038 0.4612383 0.4765039 0.5404903 0.5606908 0.5772131 0.6014359 0.8025413 0.8607772 0.8695610 0.8758323 0.9354777 0.9744190 1.1282117 1.1471634 1.1729984 1.1921849 1.1990254 1.2039287 1.2084195 1.2216064 1.2612523 1.2862127 1.3151159 1.3558460 1.3621969 1.3769638 1.4121359 1.4451360 1.4738826 1.5708139 1.7284448 1.7634727 1.7874772 1.8076128 1.8381467 1.8885524 1.9222075 1.9693501 1.9893807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.08000 717 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855004 -3.3848373 -3.3802607 -3.3796091 -3.3762435 -3.3761029 -2.0033828 -2.0033421 -2.0031757 -2.0031708 -2.0029705 -2.0029417 -2.0023805 -2.0023626 -2.0021410 -2.0020941 -1.4526134 -0.4094868 -0.3991267 -0.3663908 -0.2170927 -0.1992631 0.1968270 0.1995916 0.3245341 0.3365567 0.3544106 0.3839321 0.3921944 0.4076239 0.4194037 0.4301466 0.4623814 0.4770859 0.5326678 0.5535496 0.5661747 0.5946737 0.8023857 0.8665736 0.8685174 0.8892656 0.9520507 0.9851196 1.1259437 1.1556093 1.1758798 1.1874144 1.2001360 1.2034413 1.2052024 1.2182771 1.2666589 1.2804797 1.3018305 1.3511065 1.3747120 1.3950564 1.4334799 1.4694105 1.5022927 1.5634365 1.7137876 1.7701556 1.7927120 1.8085528 1.8172318 1.8677775 1.9086379 1.9639455 1.9820180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.08000 718 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855246 -3.3850636 -3.3800427 -3.3795903 -3.3762212 -3.3761234 -2.0033926 -2.0033477 -2.0031729 -2.0031710 -2.0029615 -2.0029292 -2.0023833 -2.0023646 -2.0021371 -2.0020933 -1.4522453 -0.4093235 -0.4010274 -0.3653613 -0.2154368 -0.1986614 0.1936418 0.1977341 0.3246123 0.3330395 0.3564879 0.3917965 0.3928741 0.4049328 0.4165592 0.4277289 0.4643090 0.4776057 0.5249379 0.5381939 0.5636889 0.5880607 0.8014466 0.8643867 0.8792602 0.9059666 0.9665908 0.9967171 1.1131455 1.1633445 1.1757155 1.1839449 1.1937004 1.2030037 1.2085730 1.2182539 1.2648966 1.2703203 1.2970331 1.3483574 1.3918684 1.4152270 1.4554562 1.4921214 1.5328770 1.5587799 1.6984681 1.7572679 1.7873143 1.8002849 1.8245356 1.8556030 1.8901341 1.9496625 1.9815474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.08000 719 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855452 -3.3852533 -3.3798603 -3.3795742 -3.3762019 -3.3761408 -2.0034027 -2.0033435 -2.0031763 -2.0031639 -2.0029449 -2.0029238 -2.0023897 -2.0023720 -2.0021296 -2.0020844 -1.4519365 -0.4090126 -0.4026709 -0.3645584 -0.2142986 -0.1979919 0.1887471 0.1993087 0.3237322 0.3299104 0.3581884 0.3930071 0.3978090 0.4047889 0.4141189 0.4269004 0.4669769 0.4780313 0.5173479 0.5217879 0.5629240 0.5821551 0.8001325 0.8622590 0.8933309 0.9246775 0.9769779 1.0100309 1.0947817 1.1675136 1.1705016 1.1799712 1.1893750 1.2056848 1.2116128 1.2191136 1.2488649 1.2681022 1.2983070 1.3470631 1.4124587 1.4352683 1.4774146 1.5110688 1.5569357 1.5648774 1.6835648 1.7273851 1.7841191 1.7920083 1.8217314 1.8618492 1.8724515 1.9386467 1.9829245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.08000 720 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855613 -3.3854045 -3.3797165 -3.3795615 -3.3761870 -3.3761547 -2.0034242 -2.0033471 -2.0031858 -2.0031672 -2.0029182 -2.0029128 -2.0024106 -2.0023927 -2.0021337 -2.0020832 -1.4516915 -0.4085997 -0.4040581 -0.3639622 -0.2135727 -0.1973462 0.1849107 0.2012101 0.3223722 0.3272488 0.3594998 0.3934009 0.3979193 0.4085700 0.4124005 0.4292430 0.4702713 0.4782863 0.5053994 0.5105996 0.5625246 0.5773355 0.7988269 0.8605654 0.9093395 0.9446803 0.9816692 1.0248660 1.0744590 1.1566718 1.1685068 1.1793747 1.1893824 1.2085918 1.2139755 1.2196640 1.2329471 1.2655390 1.3013416 1.3464693 1.4349019 1.4535881 1.4985820 1.5239780 1.5586424 1.5966616 1.6709013 1.6953619 1.7739279 1.7825720 1.8159248 1.8431729 1.8878641 1.9377210 1.9830783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 873.422 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.44000 0.08000 721 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855733 -3.3855132 -3.3796089 -3.3795519 -3.3761760 -3.3761645 -2.0034105 -2.0033498 -2.0031824 -2.0031668 -2.0029002 -2.0028858 -2.0024062 -2.0023592 -2.0021286 -2.0020689 -1.4515140 -0.4081144 -0.4052020 -0.3635531 -0.2131500 -0.1968123 0.1821586 0.2030149 0.3210520 0.3251208 0.3604295 0.3937449 0.3968463 0.4092515 0.4126434 0.4362065 0.4739609 0.4780590 0.4905873 0.5041247 0.5622855 0.5738259 0.7977744 0.8593441 0.9262345 0.9648812 0.9807784 1.0386574 1.0548115 1.1432391 1.1641017 1.1837792 1.1904756 1.2107947 1.2153584 1.2176506 1.2228069 1.2635842 1.3041035 1.3463547 1.4566221 1.4697006 1.5159819 1.5316041 1.5625147 1.6263992 1.6615496 1.6662158 1.7600380 1.7742313 1.8131709 1.8168067 1.9122626 1.9444597 1.9809178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.08000 722 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855804 -3.3855797 -3.3795462 -3.3795457 -3.3761712 -3.3761695 -2.0034506 -2.0033560 -2.0031855 -2.0031718 -2.0028989 -2.0028808 -2.0024087 -2.0023622 -2.0021265 -2.0020731 -1.4514065 -0.4075680 -0.4061282 -0.3633149 -0.2129381 -0.1964612 0.1805006 0.2043090 0.3201404 0.3236963 0.3609784 0.3939900 0.3960662 0.4084419 0.4130790 0.4462557 0.4733491 0.4774271 0.4812548 0.4990355 0.5621510 0.5717013 0.7971011 0.8586049 0.9427975 0.9709833 0.9883155 1.0308678 1.0542955 1.1315441 1.1615221 1.1872921 1.1910997 1.2054249 1.2146111 1.2167010 1.2216814 1.2623356 1.3058885 1.3463466 1.4715309 1.4843201 1.5237638 1.5357094 1.5703412 1.6361658 1.6498057 1.6625710 1.7495617 1.7678747 1.7929012 1.8123396 1.9365863 1.9532501 1.9748178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.08000 723 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856013 -3.3855824 -3.3795440 -3.3795240 -3.3761730 -3.3761669 -2.0034280 -2.0033562 -2.0031753 -2.0031646 -2.0028817 -2.0028719 -2.0023990 -2.0023594 -2.0021209 -2.0020710 -1.4513705 -0.4070662 -0.4067535 -0.3632366 -0.2128745 -0.1963384 0.1799472 0.2047800 0.3198212 0.3231899 0.3611611 0.3940808 0.3957951 0.4081048 0.4131557 0.4542610 0.4651406 0.4790390 0.4802881 0.4968691 0.5621096 0.5709951 0.7968716 0.8583588 0.9546601 0.9627758 1.0039194 1.0153553 1.0590467 1.1265435 1.1610811 1.1889180 1.1919072 1.2014177 1.2150835 1.2175003 1.2216546 1.2620399 1.3065128 1.3463641 1.4761430 1.4923880 1.5252105 1.5347407 1.5788944 1.6217509 1.6592671 1.6631745 1.7465014 1.7659468 1.7818789 1.8121241 1.9519895 1.9617965 1.9627001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.513 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.08000 724 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849759 -3.3849745 -3.3800136 -3.3800114 -3.3767302 -3.3756578 -2.0032503 -2.0031628 -2.0031567 -2.0031402 -2.0031346 -2.0031009 -2.0022668 -2.0022482 -2.0021702 -2.0021122 -1.4607226 -0.4017678 -0.3601906 -0.3576300 -0.3120353 -0.1775675 0.1983750 0.2980801 0.3102738 0.3113102 0.3523044 0.3764048 0.3777557 0.4546944 0.4577880 0.4962627 0.5152366 0.5154161 0.5433416 0.6199954 0.7116409 0.7220687 0.7236829 0.8001953 0.8535900 0.8832933 0.9018645 0.9601772 0.9668281 0.9785578 1.1122100 1.1340213 1.1425105 1.1608076 1.1795354 1.1931826 1.1945724 1.1964944 1.2389567 1.2438487 1.2903751 1.3984918 1.4032089 1.4821086 1.5464271 1.5660995 1.5788345 1.5951244 1.6026839 1.6535626 1.8669951 1.9152325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 398.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.08000 725 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849728 -3.3800145 -3.3799898 -3.3767323 -3.3756556 -2.0032169 -2.0031620 -2.0031615 -2.0031342 -2.0031218 -2.0030874 -2.0022726 -2.0022330 -2.0021715 -2.0020815 -1.4607605 -0.4019604 -0.3587319 -0.3579526 -0.3131365 -0.1773504 0.1977084 0.2979098 0.3106310 0.3115230 0.3519680 0.3769571 0.3782803 0.4545308 0.4578182 0.4965585 0.5159072 0.5169425 0.5420633 0.6202451 0.7127467 0.7220818 0.7260991 0.7961337 0.8533654 0.8817047 0.9031082 0.9590987 0.9643485 0.9785437 1.1177443 1.1310699 1.1401606 1.1633186 1.1881739 1.1912344 1.1950373 1.1967384 1.2365660 1.2404180 1.2894442 1.4006874 1.4098434 1.4767103 1.5433034 1.5651506 1.5788871 1.5915281 1.5983203 1.6524712 1.8710169 1.9181513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 811.133 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.04000 0.10000 726 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849747 -3.3847380 -3.3802532 -3.3800188 -3.3767024 -3.3756838 -2.0032315 -2.0031896 -2.0031662 -2.0031511 -2.0031462 -2.0030821 -2.0022563 -2.0022502 -2.0021676 -2.0021173 -1.4602593 -0.3996222 -0.3706849 -0.3585033 -0.3005653 -0.1804356 0.2066057 0.2985214 0.3041662 0.3124252 0.3561420 0.3635849 0.3776866 0.4564445 0.4575144 0.4928269 0.5029665 0.5077536 0.5532025 0.6157537 0.6901083 0.7121750 0.7283740 0.8282186 0.8573952 0.8905868 0.9158868 0.9555288 0.9770073 1.0037727 1.0856807 1.1112463 1.1398372 1.1576086 1.1657921 1.1758532 1.1952808 1.2083485 1.2549078 1.2664086 1.2992424 1.3527256 1.3971432 1.5046338 1.5604922 1.5874364 1.6073847 1.6157783 1.6574820 1.6699014 1.8183586 1.9131925 1.9785876 1.9878399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.06000 0.10000 727 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849926 -3.3845709 -3.3804213 -3.3800044 -3.3766846 -3.3756993 -2.0032240 -2.0031942 -2.0031599 -2.0031578 -2.0031475 -2.0030768 -2.0022743 -2.0022522 -2.0021542 -2.0021137 -1.4599717 -0.3981658 -0.3751665 -0.3598270 -0.2948929 -0.1819885 0.2112621 0.2957120 0.3037277 0.3136883 0.3551262 0.3582965 0.3781988 0.4566212 0.4579812 0.4907399 0.4974400 0.5039419 0.5564525 0.6129256 0.6786545 0.7088493 0.7348531 0.8341315 0.8624748 0.8940074 0.9295379 0.9508555 0.9778724 1.0205328 1.0778463 1.0911500 1.1363861 1.1541429 1.1615760 1.1794245 1.1981207 1.2137787 1.2627404 1.2726790 1.3012033 1.3380998 1.3991795 1.5067057 1.5564579 1.5999938 1.6214837 1.6411382 1.6797980 1.6827442 1.7988821 1.9113308 1.9566487 1.9752491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.08000 0.10000 728 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850150 -3.3843678 -3.3806269 -3.3799868 -3.3766634 -3.3757186 -2.0032219 -2.0032004 -2.0031717 -2.0031594 -2.0031518 -2.0030747 -2.0023065 -2.0022635 -2.0021660 -2.0021158 -1.4596213 -0.3964103 -0.3797205 -0.3615656 -0.2886881 -0.1838104 0.2165541 0.2908968 0.3051879 0.3152653 0.3452356 0.3607216 0.3786202 0.4562663 0.4587592 0.4882522 0.4919967 0.4995355 0.5591507 0.6095476 0.6673889 0.7049306 0.7428659 0.8369252 0.8688977 0.8990215 0.9445879 0.9468720 0.9805164 1.0300192 1.0701906 1.0818863 1.1273842 1.1445635 1.1616847 1.1866686 1.2021404 1.2206165 1.2708111 1.2781194 1.2999001 1.3298274 1.4012911 1.5053011 1.5495905 1.6092539 1.6426905 1.6723566 1.6920679 1.7052781 1.7819410 1.8948924 1.9427853 1.9678524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.10000 0.10000 729 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850409 -3.3841309 -3.3808675 -3.3799664 -3.3766393 -3.3757410 -2.0032248 -2.0032180 -2.0031790 -2.0031586 -2.0031496 -2.0030642 -2.0023123 -2.0022845 -2.0021709 -2.0021294 -1.4592140 -0.3944168 -0.3841596 -0.3636494 -0.2821492 -0.1858297 0.2219950 0.2857256 0.3074394 0.3171025 0.3342839 0.3633955 0.3787960 0.4555510 0.4593573 0.4854407 0.4868318 0.4947096 0.5612593 0.6057551 0.6569554 0.7003866 0.7521740 0.8377870 0.8752360 0.9042531 0.9385460 0.9654612 0.9839037 1.0226016 1.0700218 1.0878090 1.1113269 1.1420510 1.1636072 1.1922913 1.2067088 1.2296322 1.2774309 1.2848497 1.2946367 1.3276832 1.4037040 1.5011471 1.5397276 1.6173378 1.6699988 1.7013583 1.7107837 1.7223082 1.7712450 1.8661256 1.9292233 1.9637855 1.9920802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.18000 0.12000 0.10000 730 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850705 -3.3838659 -3.3811367 -3.3799439 -3.3766119 -3.3757661 -2.0032348 -2.0032194 -2.0031873 -2.0031550 -2.0031514 -2.0030549 -2.0023204 -2.0022854 -2.0021610 -2.0021274 -1.4587565 -0.3924034 -0.3881916 -0.3660191 -0.2754234 -0.1879672 0.2267984 0.2812617 0.3101875 0.3186045 0.3232410 0.3662687 0.3785935 0.4543384 0.4594856 0.4821137 0.4823966 0.4896618 0.5628006 0.6017261 0.6476381 0.6953616 0.7625100 0.8372339 0.8810967 0.9074786 0.9317670 0.9823067 0.9870611 1.0127859 1.0697292 1.0939425 1.1097902 1.1427952 1.1669284 1.1963928 1.2110240 1.2403748 1.2807457 1.2880537 1.2945897 1.3294105 1.4058185 1.4945244 1.5268524 1.6256781 1.7000862 1.7150780 1.7302339 1.7471946 1.7712050 1.8346613 1.9137516 1.9448588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.14000 0.10000 731 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851034 -3.3835753 -3.3814324 -3.3799191 -3.3765820 -3.3757936 -2.0032440 -2.0032290 -2.0031915 -2.0031557 -2.0031459 -2.0030614 -2.0023259 -2.0022797 -2.0021639 -2.0021192 -1.4582565 -0.3931160 -0.3890345 -0.3686200 -0.2686295 -0.1901401 0.2298020 0.2787348 0.3092906 0.3139539 0.3223070 0.3692768 0.3779009 0.4524024 0.4588804 0.4779913 0.4792100 0.4846241 0.5638432 0.5976314 0.6395763 0.6899580 0.7735172 0.8355460 0.8859816 0.9059456 0.9258389 0.9789387 0.9968490 1.0169489 1.0685392 1.0927179 1.1294685 1.1451671 1.1721935 1.1999148 1.2150926 1.2520337 1.2805946 1.2844592 1.3051595 1.3323597 1.4074164 1.4851394 1.5114516 1.6349386 1.7140662 1.7343065 1.7442178 1.7724764 1.7886097 1.8064947 1.8998465 1.9236001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.16000 0.10000 732 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851378 -3.3832632 -3.3817503 -3.3798926 -3.3765504 -3.3758228 -2.0032710 -2.0032438 -2.0031937 -2.0031610 -2.0031362 -2.0030580 -2.0023022 -2.0022884 -2.0021619 -2.0021191 -1.4577221 -0.3965100 -0.3867251 -0.3713991 -0.2618728 -0.1922656 0.2299036 0.2792492 0.2972567 0.3174750 0.3249042 0.3723269 0.3766794 0.4495604 0.4573382 0.4743188 0.4759763 0.4800295 0.5644674 0.5935457 0.6328703 0.6841097 0.7845729 0.8334173 0.8864492 0.9018148 0.9211864 0.9710669 0.9953157 1.0382182 1.0691635 1.1022584 1.1455140 1.1510998 1.1813318 1.2031128 1.2194586 1.2632911 1.2759201 1.2856340 1.3161411 1.3359484 1.4082332 1.4721050 1.4949203 1.6450847 1.7118496 1.7556318 1.7586409 1.7722508 1.8025978 1.8242840 1.8891873 1.9053348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 847.693 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.18000 0.10000 733 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851743 -3.3829352 -3.3820846 -3.3798643 -3.3765167 -3.3758537 -2.0032821 -2.0032479 -2.0031953 -2.0031594 -2.0031209 -2.0030483 -2.0023039 -2.0022938 -2.0021616 -2.0021160 -1.4571621 -0.3997322 -0.3841305 -0.3743045 -0.2552528 -0.1942634 0.2270743 0.2821405 0.2856534 0.3216595 0.3278369 0.3742523 0.3760204 0.4458211 0.4547774 0.4703557 0.4728049 0.4767255 0.5647384 0.5893477 0.6276218 0.6775120 0.7943306 0.8325019 0.8774341 0.9031435 0.9172210 0.9554205 1.0020208 1.0625435 1.0729669 1.1181888 1.1522572 1.1617033 1.1953765 1.2063802 1.2256655 1.2671745 1.2788341 1.2877426 1.3273697 1.3401659 1.4079267 1.4549328 1.4788428 1.6558792 1.7061244 1.7391164 1.7715812 1.7890228 1.8270034 1.8503855 1.8877300 1.8961409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.886 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.20000 0.10000 734 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852119 -3.3825967 -3.3824305 -3.3798353 -3.3764819 -3.3758855 -2.0032974 -2.0032590 -2.0031918 -2.0031617 -2.0031064 -2.0030368 -2.0023045 -2.0023010 -2.0021603 -2.0021132 -1.4565855 -0.4025694 -0.3814989 -0.3772820 -0.2488681 -0.1960618 0.2223629 0.2723695 0.2889593 0.3262497 0.3309928 0.3721456 0.3787966 0.4413841 0.4512652 0.4656234 0.4697930 0.4750404 0.5647174 0.5847595 0.6238706 0.6696758 0.8003777 0.8356861 0.8656702 0.9042121 0.9159000 0.9371811 1.0158149 1.0786135 1.0875657 1.1352637 1.1604350 1.1692722 1.2068036 1.2111785 1.2361477 1.2632749 1.2894897 1.2908689 1.3377671 1.3459790 1.4061242 1.4350972 1.4631506 1.6662750 1.6914654 1.7292548 1.7789242 1.8097307 1.8454149 1.8556062 1.9002628 1.9142869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.22000 0.10000 735 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852499 -3.3827822 -3.3822523 -3.3798065 -3.3764468 -3.3759174 -2.0033056 -2.0032823 -2.0031854 -2.0031669 -2.0030913 -2.0030170 -2.0023185 -2.0022934 -2.0021582 -2.0021098 -1.4560016 -0.4049794 -0.3803416 -0.3788572 -0.2428149 -0.1976005 0.2168992 0.2606053 0.2955576 0.3311157 0.3343490 0.3693256 0.3817320 0.4365312 0.4470129 0.4604931 0.4670495 0.4743896 0.5644432 0.5795386 0.6213908 0.6600792 0.8018287 0.8443221 0.8556633 0.9012880 0.9115087 0.9278823 1.0333485 1.0862389 1.1117920 1.1477678 1.1730266 1.1764425 1.2103178 1.2180813 1.2489051 1.2609122 1.2966272 1.3009060 1.3461254 1.3546195 1.4023106 1.4160537 1.4471987 1.6631432 1.6839564 1.7298703 1.7830104 1.8295809 1.8339764 1.8720226 1.9256649 1.9453595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.24000 0.10000 736 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852882 -3.3831343 -3.3819093 -3.3797771 -3.3764115 -3.3759498 -2.0033160 -2.0032911 -2.0031847 -2.0031713 -2.0030772 -2.0030147 -2.0023244 -2.0022971 -2.0021615 -2.0021139 -1.4554197 -0.4069504 -0.3833090 -0.3763980 -0.2371859 -0.1988350 0.2114731 0.2493033 0.3023310 0.3359076 0.3379923 0.3663208 0.3844650 0.4315004 0.4423146 0.4552658 0.4646813 0.4743110 0.5638715 0.5736798 0.6195637 0.6484068 0.8011544 0.8487813 0.8562849 0.8966490 0.8978313 0.9334508 1.0527625 1.0950216 1.1347183 1.1555606 1.1793843 1.1926118 1.2120401 1.2224414 1.2522223 1.2652087 1.3078683 1.3118631 1.3532371 1.3642701 1.3933555 1.4055910 1.4311255 1.6422755 1.6943949 1.7347451 1.7844064 1.8206655 1.8484734 1.8868023 1.9575311 1.9709690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 662.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.26000 0.10000 737 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853260 -3.3834815 -3.3815720 -3.3797490 -3.3763770 -3.3759816 -2.0033292 -2.0033160 -2.0031908 -2.0031755 -2.0030463 -2.0030030 -2.0023319 -2.0023182 -2.0021569 -2.0021015 -1.4548489 -0.4084867 -0.3862396 -0.3740761 -0.2320648 -0.1997388 0.2065929 0.2386207 0.3087060 0.3399468 0.3420284 0.3637691 0.3868731 0.4264931 0.4374826 0.4501035 0.4627905 0.4745570 0.5625444 0.5677606 0.6174854 0.6347720 0.8005022 0.8462297 0.8673939 0.8843580 0.8952609 0.9422327 1.0728099 1.1047886 1.1551195 1.1613658 1.1839853 1.2055088 1.2138317 1.2254027 1.2545378 1.2669884 1.3179622 1.3275298 1.3575260 1.3733023 1.3816276 1.4079481 1.4168081 1.6220744 1.7065955 1.7413881 1.7819416 1.8121862 1.8634187 1.9018299 1.9680478 1.9867995 1.9938354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 969.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.34000 0.28000 0.10000 738 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838175 -3.3812457 -3.3797207 -3.3763433 -3.3760126 -2.0033418 -2.0033183 -2.0031909 -2.0031787 -2.0030195 -2.0029805 -2.0023380 -2.0023184 -2.0021517 -2.0020905 -1.4542981 -0.4096059 -0.3890707 -0.3719563 -0.2275219 -0.2003058 0.2025846 0.2286619 0.3143031 0.3430490 0.3452634 0.3631086 0.3888650 0.4216515 0.4327863 0.4451469 0.4614788 0.4749971 0.5580939 0.5643020 0.6138476 0.6201140 0.8006858 0.8478230 0.8692246 0.8796015 0.8991391 0.9522052 1.0921757 1.1153707 1.1664877 1.1724747 1.1884958 1.2077866 1.2146425 1.2279130 1.2603517 1.2668928 1.3254259 1.3399207 1.3617226 1.3707900 1.3837840 1.4089564 1.4213344 1.6045088 1.7190358 1.7477019 1.7759413 1.8094902 1.8725456 1.9113608 1.9465224 1.9817304 1.9938045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.10000 739 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853975 -3.3841375 -3.3809356 -3.3796941 -3.3763105 -3.3760420 -2.0033570 -2.0033246 -2.0031855 -2.0031751 -2.0029974 -2.0029663 -2.0023428 -2.0023209 -2.0021335 -2.0020795 -1.4537758 -0.4103362 -0.3917658 -0.3700702 -0.2236087 -0.2005488 0.1996503 0.2195100 0.3188528 0.3437975 0.3474952 0.3660044 0.3903851 0.4170975 0.4284370 0.4405163 0.4608253 0.4755374 0.5510860 0.5627949 0.6021269 0.6112045 0.8017537 0.8525434 0.8657175 0.8781498 0.9109565 0.9629905 1.1093382 1.1263185 1.1711789 1.1852761 1.1924700 1.2038115 1.2128024 1.2275420 1.2604240 1.2745112 1.3289328 1.3454181 1.3557334 1.3750460 1.3914871 1.4189182 1.4407307 1.5900072 1.7301215 1.7488315 1.7742461 1.8102809 1.8656830 1.9151786 1.9257172 1.9709832 1.9959181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.10000 740 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854299 -3.3844369 -3.3806465 -3.3796691 -3.3762810 -3.3760693 -2.0033750 -2.0033328 -2.0031840 -2.0031733 -2.0029845 -2.0029558 -2.0023484 -2.0023240 -2.0021318 -2.0020734 -1.4532899 -0.4107156 -0.3942946 -0.3684355 -0.2203545 -0.2004965 0.1978812 0.2112333 0.3221614 0.3414921 0.3501411 0.3717853 0.3914417 0.4129385 0.4245445 0.4363305 0.4609003 0.4761143 0.5435087 0.5609161 0.5863087 0.6051558 0.8031435 0.8570289 0.8685807 0.8765949 0.9255516 0.9743660 1.1221391 1.1367050 1.1750339 1.1906221 1.1959271 1.1998446 1.2094347 1.2222964 1.2620314 1.2806319 1.3196511 1.3536755 1.3555389 1.3754225 1.4083176 1.4396860 1.4645982 1.5785513 1.7310192 1.7501297 1.7806718 1.8112866 1.8439782 1.9035730 1.9170835 1.9634729 1.9967191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.10000 741 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854594 -3.3847090 -3.3803836 -3.3796463 -3.3762534 -3.3760942 -2.0033793 -2.0033404 -2.0031769 -2.0031714 -2.0029715 -2.0029508 -2.0023642 -2.0023349 -2.0021346 -2.0020829 -1.4528479 -0.4107891 -0.3966327 -0.3670562 -0.2177628 -0.2001901 0.1972640 0.2038899 0.3241215 0.3381603 0.3526716 0.3789466 0.3921323 0.4092963 0.4211280 0.4327480 0.4617374 0.4766819 0.5357820 0.5561372 0.5730704 0.5984814 0.8039777 0.8618476 0.8706005 0.8835664 0.9404264 0.9861732 1.1267893 1.1457512 1.1773762 1.1865255 1.1996918 1.2009598 1.2055755 1.2165298 1.2646498 1.2822280 1.3038459 1.3590056 1.3644489 1.3823426 1.4291145 1.4625525 1.4919895 1.5701429 1.7194570 1.7577266 1.7874513 1.8051018 1.8277025 1.8829178 1.9063999 1.9638670 1.9918552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.10000 742 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854854 -3.3849519 -3.3801500 -3.3796261 -3.3762295 -3.3761162 -2.0033906 -2.0033459 -2.0031745 -2.0031718 -2.0029662 -2.0029408 -2.0023821 -2.0023640 -2.0021408 -2.0020957 -1.4524562 -0.4106061 -0.3987631 -0.3659259 -0.2158062 -0.1996849 0.1972953 0.1979141 0.3247440 0.3347393 0.3549010 0.3865099 0.3926016 0.4064148 0.4181401 0.4299700 0.4633424 0.4771977 0.5280692 0.5443885 0.5670204 0.5916308 0.8038145 0.8677750 0.8711375 0.8986354 0.9543983 0.9982227 1.1195006 1.1541935 1.1761862 1.1844394 1.1967073 1.2030247 1.2044768 1.2145941 1.2645744 1.2759797 1.2947322 1.3580903 1.3787018 1.3989893 1.4507035 1.4844921 1.5220623 1.5647588 1.7049704 1.7560788 1.7815811 1.7997175 1.8268544 1.8665950 1.8903593 1.9623609 1.9815896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.10000 743 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855077 -3.3851600 -3.3799491 -3.3796076 -3.3762087 -3.3761353 -2.0034007 -2.0033472 -2.0031745 -2.0031707 -2.0029479 -2.0029243 -2.0023833 -2.0023530 -2.0021321 -2.0020882 -1.4521207 -0.4102156 -0.4006765 -0.3650295 -0.2144208 -0.1990532 0.1921273 0.1989712 0.3242284 0.3316044 0.3567776 0.3925519 0.3935647 0.4050582 0.4155499 0.4284280 0.4656860 0.4776194 0.5204386 0.5291519 0.5650511 0.5852202 0.8029019 0.8660756 0.8827949 0.9165460 0.9662832 1.0103397 1.1040729 1.1622328 1.1696419 1.1820828 1.1930468 1.2037097 1.2076633 1.2155435 1.2576028 1.2654832 1.2961082 1.3566061 1.3971791 1.4184126 1.4719016 1.5036161 1.5536576 1.5629034 1.6900357 1.7330933 1.7793398 1.7976408 1.8234181 1.8622801 1.8768321 1.9499126 1.9790281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.10000 744 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855259 -3.3853310 -3.3797861 -3.3795933 -3.3761919 -3.3761511 -2.0034201 -2.0033509 -2.0031853 -2.0031729 -2.0029193 -2.0029169 -2.0023877 -2.0023849 -2.0021358 -2.0020845 -1.4518463 -0.4096629 -0.4023735 -0.3643475 -0.2135110 -0.1983853 0.1878098 0.2007203 0.3230086 0.3288602 0.3582772 0.3931671 0.3961908 0.4068879 0.4134489 0.4290880 0.4686808 0.4778613 0.5118092 0.5149312 0.5641563 0.5797284 0.8017085 0.8642744 0.8974638 0.9360661 0.9745812 1.0222044 1.0856312 1.1582556 1.1687147 1.1770908 1.1917312 1.2063392 1.2102943 1.2166113 1.2424481 1.2617118 1.2996857 1.3555309 1.4183664 1.4377673 1.4912334 1.5179844 1.5641255 1.5863658 1.6761944 1.7039913 1.7740776 1.7919784 1.8150300 1.8526362 1.8822413 1.9397985 1.9799224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.10000 745 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855402 -3.3854615 -3.3796599 -3.3795823 -3.3761789 -3.3761629 -2.0034198 -2.0033546 -2.0031853 -2.0031714 -2.0029134 -2.0029075 -2.0024024 -2.0023716 -2.0021341 -2.0020786 -1.4516370 -0.4089827 -0.4038635 -0.3638589 -0.2129629 -0.1977783 0.1845525 0.2025855 0.3216412 0.3265240 0.3593950 0.3934837 0.3959648 0.4091791 0.4124748 0.4334994 0.4721704 0.4776795 0.4980499 0.5071862 0.5636544 0.5754644 0.8005948 0.8628655 0.9136894 0.9559358 0.9781184 1.0328114 1.0672288 1.1459381 1.1671480 1.1788275 1.1917403 1.2091549 1.2122375 1.2169979 1.2284201 1.2594173 1.3029868 1.3549093 1.4404864 1.4557145 1.5065614 1.5271479 1.5690465 1.6173989 1.6651081 1.6759620 1.7631065 1.7841934 1.8104630 1.8309736 1.9013773 1.9394481 1.9796269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.10000 746 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855497 -3.3855490 -3.3795747 -3.3795742 -3.3761710 -3.3761696 -2.0034154 -2.0033480 -2.0031877 -2.0031664 -2.0029009 -2.0028853 -2.0023991 -2.0023572 -2.0021255 -2.0020691 -1.4514957 -0.4081959 -0.4051650 -0.3635449 -0.2126676 -0.1973191 0.1823719 0.2041459 0.3205674 0.3247235 0.3601366 0.3937343 0.3952647 0.4089229 0.4128782 0.4417221 0.4751147 0.4761575 0.4861227 0.5013599 0.5633635 0.5725859 0.7997676 0.8619105 0.9303645 0.9682704 0.9830163 1.0364223 1.0544502 1.1346249 1.1642424 1.1838450 1.1916717 1.2078047 1.2138186 1.2169245 1.2202701 1.2581329 1.3053274 1.3546528 1.4597525 1.4716259 1.5153702 1.5314032 1.5767705 1.6437338 1.6461155 1.6640367 1.7531716 1.7763165 1.8058446 1.8095527 1.9235014 1.9457997 1.9764254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.10000 747 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855930 -3.3855544 -3.3795703 -3.3795317 -3.3761758 -3.3761646 -2.0034206 -2.0033514 -2.0031798 -2.0031710 -2.0028977 -2.0028754 -2.0023893 -2.0023529 -2.0021265 -2.0020763 -1.4514246 -0.4073068 -0.4063035 -0.3633917 -0.2125427 -0.1970722 0.1812790 0.2050359 0.3200041 0.3237116 0.3605031 0.3938692 0.3948330 0.4083901 0.4131136 0.4514601 0.4673154 0.4785523 0.4819218 0.4975641 0.5632305 0.5711390 0.7993315 0.8614269 0.9457977 0.9617238 1.0000125 1.0236561 1.0552291 1.1275190 1.1633861 1.1874968 1.1915235 1.2024420 1.2147544 1.2170547 1.2186753 1.2573296 1.3065298 1.3545500 1.4703524 1.4840329 1.5188172 1.5297354 1.5880642 1.6244625 1.6601509 1.6640458 1.7502360 1.7718537 1.7856532 1.8093405 1.9431469 1.9532401 1.9676080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.827 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.10000 748 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849531 -3.3849496 -3.3800399 -3.3800361 -3.3767246 -3.3756636 -2.0032609 -2.0031740 -2.0031596 -2.0031493 -2.0031441 -2.0030709 -2.0022769 -2.0022477 -2.0021678 -2.0021258 -1.4606282 -0.4015034 -0.3629322 -0.3574933 -0.3090785 -0.1783706 0.2003213 0.2982299 0.3089683 0.3111803 0.3531233 0.3743063 0.3773288 0.4552309 0.4576316 0.4955603 0.5128866 0.5129962 0.5461412 0.6194421 0.7059614 0.7203729 0.7214754 0.8091110 0.8541014 0.8864856 0.9028502 0.9601895 0.9741782 0.9791475 1.1025472 1.1351414 1.1464952 1.1546582 1.1676728 1.1914183 1.1935094 1.2002569 1.2435893 1.2512793 1.2932129 1.3891654 1.3974185 1.4888656 1.5565737 1.5681669 1.5822033 1.5998837 1.6148620 1.6574401 1.8521813 1.9145371 1.9982232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.10000 749 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849942 -3.3849465 -3.3800416 -3.3799935 -3.3767290 -3.3756589 -2.0032450 -2.0031620 -2.0031585 -2.0031450 -2.0031325 -2.0030840 -2.0022559 -2.0022468 -2.0021672 -2.0021025 -1.4607033 -0.4018875 -0.3603781 -0.3579872 -0.3110768 -0.1779402 0.1990078 0.2979494 0.3096677 0.3115408 0.3524576 0.3754852 0.3782885 0.4549217 0.4576948 0.4961276 0.5140353 0.5158703 0.5438084 0.6202015 0.7075994 0.7196896 0.7260179 0.8023893 0.8539858 0.8845762 0.9029105 0.9587566 0.9692021 0.9794061 1.1105595 1.1303659 1.1444009 1.1574914 1.1808546 1.1910790 1.1935593 1.1990680 1.2400280 1.2462980 1.2915486 1.3922486 1.4089812 1.4799394 1.5493384 1.5670474 1.5813772 1.5938196 1.6071474 1.6550756 1.8600369 1.9178941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.04000 0.12000 750 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849454 -3.3846630 -3.3803291 -3.3800503 -3.3766903 -3.3756946 -2.0032353 -2.0031866 -2.0031619 -2.0031553 -2.0031371 -2.0030795 -2.0022688 -2.0022543 -2.0021673 -2.0021248 -1.4600647 -0.3988664 -0.3747936 -0.3582225 -0.2962864 -0.1818525 0.2102097 0.2965104 0.3042020 0.3123898 0.3577477 0.3592043 0.3767562 0.4563066 0.4581321 0.4913226 0.4994890 0.5043013 0.5569437 0.6122148 0.6867998 0.7088031 0.7278639 0.8345628 0.8576479 0.8932577 0.9287617 0.9555715 0.9772894 1.0124063 1.0761143 1.1010709 1.1433419 1.1476544 1.1628939 1.1763125 1.1961531 1.2153771 1.2601248 1.2712973 1.3014858 1.3460759 1.3894397 1.5096567 1.5688438 1.5921309 1.6190881 1.6290859 1.6737014 1.6783766 1.8011987 1.9122002 1.9627805 1.9732641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.06000 0.12000 751 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849658 -3.3844781 -3.3805164 -3.3800337 -3.3766706 -3.3757121 -2.0032192 -2.0031982 -2.0031667 -2.0031572 -2.0031458 -2.0030752 -2.0022806 -2.0022575 -2.0021550 -2.0021135 -1.4597491 -0.3972683 -0.3793459 -0.3595255 -0.2905089 -0.1835453 0.2151652 0.2925233 0.3048699 0.3137597 0.3500926 0.3601367 0.3771631 0.4559980 0.4589296 0.4890153 0.4940130 0.5004235 0.5600735 0.6083396 0.6765534 0.7049211 0.7354752 0.8381129 0.8630678 0.8980261 0.9441375 0.9512595 0.9775680 1.0268535 1.0682763 1.0847241 1.1368186 1.1471734 1.1555058 1.1818383 1.2013460 1.2212189 1.2671353 1.2766799 1.3016774 1.3348572 1.3916200 1.5102970 1.5633971 1.6042906 1.6339682 1.6575239 1.6888513 1.6973905 1.7847400 1.9029003 1.9443358 1.9653632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.08000 0.12000 752 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849900 -3.3842575 -3.3807402 -3.3800148 -3.3766482 -3.3757330 -2.0032284 -2.0032119 -2.0031763 -2.0031627 -2.0031459 -2.0030751 -2.0023090 -2.0022723 -2.0021680 -2.0021174 -1.4593744 -0.3954172 -0.3838385 -0.3612585 -0.2842697 -0.1854729 0.2205276 0.2875522 0.3066404 0.3154428 0.3397686 0.3627294 0.3774495 0.4553903 0.4596421 0.4863376 0.4887023 0.4960740 0.5625719 0.6041352 0.6663120 0.7005956 0.7445478 0.8398901 0.8688006 0.9035122 0.9455894 0.9618560 0.9799367 1.0289594 1.0633103 1.0829219 1.1206423 1.1471041 1.1544588 1.1875094 1.2076291 1.2282310 1.2739871 1.2821418 1.2977242 1.3301098 1.3941601 1.5073526 1.5545727 1.6142048 1.6559245 1.6890382 1.7014006 1.7169437 1.7734451 1.8800509 1.9284043 1.9657998 1.9973446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 807.612 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.10000 0.12000 753 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850179 -3.3840059 -3.3809956 -3.3799930 -3.3766222 -3.3757566 -2.0032322 -2.0032158 -2.0031714 -2.0031557 -2.0031464 -2.0030741 -2.0023205 -2.0022740 -2.0021688 -2.0021150 -1.4589469 -0.3934990 -0.3879964 -0.3633435 -0.2777459 -0.1875593 0.2256718 0.2827319 0.3090267 0.3172877 0.3286950 0.3655426 0.3774621 0.4543858 0.4600007 0.4833849 0.4837305 0.4914505 0.5644210 0.5998333 0.6566747 0.6957977 0.7546695 0.8406167 0.8742131 0.9077036 0.9391191 0.9801537 0.9827608 1.0197370 1.0630821 1.0932098 1.1057613 1.1480572 1.1574456 1.1921876 1.2136818 1.2372418 1.2788286 1.2888664 1.2924627 1.3304695 1.3970258 1.5015326 1.5425491 1.6228452 1.6833152 1.7085696 1.7219983 1.7354341 1.7713809 1.8510847 1.9129533 1.9555040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.12000 0.12000 754 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850489 -3.3837273 -3.3812785 -3.3799695 -3.3765937 -3.3757832 -2.0032465 -2.0032412 -2.0031905 -2.0031648 -2.0031502 -2.0030789 -2.0023263 -2.0022658 -2.0021745 -2.0021185 -1.4584735 -0.3934686 -0.3898147 -0.3657145 -0.2710767 -0.1897237 0.2295987 0.2792151 0.3115235 0.3158191 0.3210404 0.3685210 0.3770655 0.4527791 0.4597371 0.4792457 0.4802370 0.4867530 0.5656665 0.5956492 0.6479020 0.6906406 0.7653985 0.8402663 0.8793829 0.9079955 0.9331797 0.9800671 0.9961109 1.0175924 1.0620289 1.0907187 1.1165568 1.1500072 1.1630323 1.1960256 1.2188220 1.2475553 1.2808328 1.2852391 1.2992217 1.3330983 1.3997028 1.4928441 1.5274233 1.6313832 1.7063385 1.7194740 1.7395273 1.7668248 1.7771539 1.8219937 1.8986475 1.9354813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.14000 0.12000 755 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850824 -3.3834255 -3.3815851 -3.3799432 -3.3765626 -3.3758116 -2.0032536 -2.0032435 -2.0031895 -2.0031615 -2.0031395 -2.0030591 -2.0022987 -2.0022738 -2.0021592 -2.0021150 -1.4579622 -0.3967577 -0.3878418 -0.3683114 -0.2643787 -0.1918828 0.2310613 0.2782762 0.3035376 0.3157636 0.3229276 0.3715679 0.3762000 0.4503631 0.4586084 0.4753072 0.4770107 0.4822866 0.5663863 0.5917093 0.6401622 0.6851378 0.7761589 0.8390920 0.8834703 0.9029708 0.9290348 0.9752869 0.9964053 1.0333765 1.0604879 1.0949276 1.1332056 1.1528374 1.1726581 1.1996660 1.2241035 1.2584870 1.2781112 1.2848880 1.3092740 1.3367559 1.4021195 1.4810854 1.5102424 1.6404871 1.7077314 1.7465162 1.7555896 1.7794019 1.7993064 1.8066337 1.8878741 1.9161550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.16000 0.12000 756 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851181 -3.3831046 -3.3819123 -3.3799166 -3.3765299 -3.3758419 -2.0032781 -2.0032603 -2.0031936 -2.0031613 -2.0031281 -2.0030521 -2.0023101 -2.0022917 -2.0021653 -2.0021177 -1.4574213 -0.4001224 -0.3853257 -0.3710795 -0.2577586 -0.1939557 0.2294344 0.2803502 0.2917096 0.3195255 0.3257117 0.3739316 0.3754928 0.4470415 0.4564651 0.4716040 0.4737867 0.4785475 0.5666610 0.5879532 0.6336187 0.6790939 0.7859825 0.8381561 0.8813467 0.8996010 0.9253304 0.9651812 0.9964808 1.0560132 1.0619702 1.1085063 1.1456021 1.1563568 1.1868127 1.2030802 1.2300324 1.2655871 1.2761938 1.2865127 1.3197009 1.3410172 1.4038587 1.4656241 1.4924131 1.6498961 1.7054467 1.7507162 1.7676495 1.7861197 1.8112728 1.8361360 1.8823687 1.9022300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.18000 0.12000 757 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851548 -3.3827705 -3.3822532 -3.3798881 -3.3764958 -3.3758732 -2.0032930 -2.0032755 -2.0031952 -2.0031631 -2.0031136 -2.0030417 -2.0023141 -2.0022976 -2.0021643 -2.0021148 -1.4568597 -0.4031395 -0.3827129 -0.3739643 -0.2513172 -0.1958663 0.2254014 0.2781536 0.2867323 0.3237517 0.3288012 0.3724082 0.3781052 0.4429268 0.4533228 0.4675394 0.4706865 0.4760873 0.5665657 0.5841140 0.6284391 0.6720984 0.7933719 0.8394063 0.8713819 0.9026360 0.9215054 0.9485078 1.0057993 1.0666266 1.0799045 1.1267658 1.1541068 1.1611658 1.2013534 1.2068348 1.2388240 1.2634392 1.2841072 1.2888226 1.3299549 1.3464757 1.4046685 1.4470825 1.4749314 1.6593670 1.6993989 1.7330756 1.7796113 1.8048027 1.8326066 1.8515398 1.8889229 1.9049208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1001.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.20000 0.12000 758 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851927 -3.3826022 -3.3824288 -3.3798586 -3.3764606 -3.3759051 -2.0033013 -2.0032766 -2.0031878 -2.0031620 -2.0030963 -2.0030338 -2.0023156 -2.0023006 -2.0021636 -2.0021113 -1.4562863 -0.4057382 -0.3801216 -0.3769056 -0.2451521 -0.1975493 0.2201597 0.2668088 0.2925662 0.3282645 0.3321562 0.3699220 0.3811023 0.4382686 0.4493467 0.4629662 0.4678211 0.4748503 0.5661457 0.5798214 0.6246590 0.6636175 0.7971534 0.8445778 0.8608395 0.9052794 0.9173532 0.9334184 1.0208072 1.0734726 1.1037296 1.1450341 1.1607543 1.1687907 1.2075721 1.2143975 1.2497115 1.2607484 1.2923991 1.2944854 1.3395308 1.3540354 1.4040968 1.4278383 1.4576474 1.6663769 1.6858710 1.7271782 1.7862771 1.8220259 1.8384173 1.8604478 1.9091395 1.9284084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.22000 0.12000 759 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852308 -3.3829551 -3.3820842 -3.3798300 -3.3764254 -3.3759373 -2.0033144 -2.0032930 -2.0031865 -2.0031680 -2.0030851 -2.0030199 -2.0023231 -2.0023133 -2.0021616 -2.0021093 -1.4557103 -0.4078941 -0.3799482 -0.3775318 -0.2393574 -0.1989535 0.2146519 0.2554471 0.2992939 0.3328009 0.3358350 0.3671094 0.3839386 0.4333410 0.4448051 0.4581045 0.4652875 0.4744005 0.5653728 0.5748642 0.6219802 0.6532202 0.7982041 0.8512427 0.8546424 0.9042664 0.9058302 0.9323556 1.0387970 1.0820264 1.1263978 1.1575364 1.1665654 1.1819912 1.2100924 1.2206784 1.2509661 1.2668154 1.3007586 1.3042618 1.3475644 1.3633629 1.4003670 1.4131918 1.4405411 1.6557260 1.6851403 1.7297321 1.7893622 1.8258360 1.8399473 1.8775140 1.9364171 1.9556931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.24000 0.12000 760 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852687 -3.3833052 -3.3817429 -3.3798006 -3.3763904 -3.3759694 -2.0033239 -2.0032981 -2.0031834 -2.0031706 -2.0030503 -2.0029975 -2.0023271 -2.0023111 -2.0021558 -2.0021037 -1.4551410 -0.4096015 -0.3828834 -0.3751672 -0.2340192 -0.2000449 0.2094889 0.2445952 0.3058868 0.3369163 0.3398985 0.3643976 0.3864837 0.4283561 0.4400054 0.4531662 0.4632122 0.4744180 0.5638860 0.5695880 0.6196939 0.6408156 0.7984803 0.8473305 0.8635586 0.8919570 0.9021622 0.9399832 1.0581946 1.0918971 1.1471075 1.1646958 1.1721677 1.1978085 1.2121409 1.2238911 1.2496784 1.2710940 1.3093984 1.3186736 1.3526281 1.3745004 1.3910523 1.4107887 1.4251189 1.6357839 1.6942489 1.7355301 1.7881613 1.8183252 1.8521191 1.8950595 1.9572765 1.9781995 1.9908544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.12000 761 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853059 -3.3836475 -3.3814106 -3.3797714 -3.3763563 -3.3760008 -2.0033382 -2.0033175 -2.0031928 -2.0031743 -2.0030357 -2.0029936 -2.0023340 -2.0023067 -2.0021519 -2.0020991 -1.4545871 -0.4108697 -0.3857781 -0.3729696 -0.2292121 -0.2008099 0.2050639 0.2344002 0.3118767 0.3403471 0.3437064 0.3627197 0.3886347 0.4234857 0.4352336 0.4483136 0.4616837 0.4747105 0.5599930 0.5658057 0.6167687 0.6268664 0.7991841 0.8465206 0.8694845 0.8832303 0.9020886 0.9501952 1.0775519 1.1030305 1.1647131 1.1697697 1.1774263 1.2056846 1.2143265 1.2256234 1.2529957 1.2703142 1.3160944 1.3328457 1.3564215 1.3777418 1.3898716 1.4141730 1.4196030 1.6169779 1.7044635 1.7423585 1.7816928 1.8155843 1.8611652 1.9067152 1.9535724 1.9797099 1.9823741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.28000 0.12000 762 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853411 -3.3839760 -3.3810917 -3.3797440 -3.3763232 -3.3760309 -2.0033523 -2.0033234 -2.0031860 -2.0031731 -2.0030025 -2.0029664 -2.0023354 -2.0023042 -2.0021441 -2.0020835 -1.4540572 -0.4117183 -0.3885788 -0.3709923 -0.2249949 -0.2012530 0.2016248 0.2249619 0.3169459 0.3425799 0.3461483 0.3637546 0.3903046 0.4188684 0.4307187 0.4436932 0.4607985 0.4751571 0.5535256 0.5637884 0.6095936 0.6149267 0.8006814 0.8494915 0.8667400 0.8822225 0.9077583 0.9617227 1.0955502 1.1151483 1.1739465 1.1776684 1.1835357 1.2041433 1.2133860 1.2272318 1.2606094 1.2684882 1.3219010 1.3383567 1.3580408 1.3746879 1.3991002 1.4182445 1.4352895 1.6008449 1.7147335 1.7474056 1.7747482 1.8160873 1.8598109 1.9101580 1.9363904 1.9678879 1.9898356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1018.038 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.38000 0.30000 0.12000 763 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853745 -3.3842858 -3.3807915 -3.3797179 -3.3762916 -3.3760593 -2.0033597 -2.0033163 -2.0031823 -2.0031675 -2.0029904 -2.0029613 -2.0023386 -2.0023043 -2.0021311 -2.0020761 -1.4535595 -0.4121774 -0.3912546 -0.3692601 -0.2214083 -0.2013944 0.1993083 0.2163575 0.3208641 0.3419821 0.3483192 0.3680609 0.3914769 0.4146206 0.4266229 0.4394412 0.4606271 0.4756837 0.5462278 0.5616079 0.5950039 0.6088647 0.8027773 0.8541288 0.8656694 0.8814494 0.9185268 0.9740482 1.1107880 1.1271427 1.1772542 1.1843260 1.1900442 1.1989880 1.2100312 1.2245275 1.2638939 1.2725745 1.3221859 1.3429931 1.3504036 1.3829413 1.4075376 1.4366118 1.4570730 1.5877555 1.7226266 1.7465163 1.7749298 1.8150528 1.8453080 1.9108050 1.9177987 1.9578849 1.9981320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.32000 0.12000 764 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845728 -3.3805150 -3.3796939 -3.3762633 -3.3760855 -2.0033768 -2.0033291 -2.0031829 -2.0031663 -2.0029794 -2.0029549 -2.0023546 -2.0023103 -2.0021316 -2.0020781 -1.4531015 -0.4122848 -0.3937807 -0.3677829 -0.2184736 -0.2012639 0.1981470 0.2086503 0.3234711 0.3393386 0.3507888 0.3742911 0.3922104 0.4108666 0.4230035 0.4357008 0.4612070 0.4762210 0.5386530 0.5576040 0.5812637 0.6024335 0.8047599 0.8576018 0.8708234 0.8822525 0.9311701 0.9867860 1.1214972 1.1368228 1.1786831 1.1843826 1.1917352 1.1998197 1.2062259 1.2187728 1.2639256 1.2784297 1.3095369 1.3519991 1.3541885 1.3863878 1.4246510 1.4583769 1.4831716 1.5778834 1.7212770 1.7466590 1.7803823 1.8030464 1.8356123 1.8974971 1.9029035 1.9576153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.34000 0.12000 765 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854338 -3.3848305 -3.3802665 -3.3796723 -3.3762375 -3.3761091 -2.0033874 -2.0033360 -2.0031759 -2.0031661 -2.0029702 -2.0029519 -2.0023769 -2.0023480 -2.0021395 -2.0020975 -1.4526900 -0.4120842 -0.3961396 -0.3665581 -0.2161893 -0.2008991 0.1980541 0.2019127 0.3246976 0.3361829 0.3531033 0.3812507 0.3926459 0.4078012 0.4198463 0.4326700 0.4625396 0.4767221 0.5310082 0.5488938 0.5723054 0.5955164 0.8058006 0.8632129 0.8726007 0.8920541 0.9439847 0.9994685 1.1224513 1.1444178 1.1762769 1.1826676 1.1950607 1.1993476 1.2045026 1.2143460 1.2622765 1.2812775 1.2945757 1.3598566 1.3657310 1.3929136 1.4450183 1.4796354 1.5126157 1.5714177 1.7102108 1.7491246 1.7758849 1.7930064 1.8348198 1.8788250 1.8889566 1.9617050 1.9956793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1127.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.36000 0.12000 766 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854577 -3.3850561 -3.3800485 -3.3796532 -3.3762150 -3.3761298 -2.0033986 -2.0033403 -2.0031755 -2.0031656 -2.0029414 -2.0029332 -2.0023796 -2.0023494 -2.0021347 -2.0020874 -1.4523312 -0.4116212 -0.3983206 -0.3655735 -0.2145208 -0.2003523 0.1960075 0.1990372 0.3246367 0.3331544 0.3551167 0.3879011 0.3929418 0.4058721 0.4171023 0.4306531 0.4645952 0.4771332 0.5233840 0.5356627 0.5683874 0.5887116 0.8057084 0.8699784 0.8740651 0.9081314 0.9559802 1.0114730 1.1116534 1.1531765 1.1695248 1.1826816 1.1960979 1.1992504 1.2034752 1.2140239 1.2588445 1.2710907 1.2930236 1.3632690 1.3819952 1.4062086 1.4654853 1.4986171 1.5441384 1.5686751 1.6961909 1.7349652 1.7698708 1.7949418 1.8314674 1.8651770 1.8792664 1.9607343 1.9824433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.12000 767 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854785 -3.3852461 -3.3798660 -3.3796367 -3.3761961 -3.3761478 -2.0034183 -2.0033436 -2.0031805 -2.0031706 -2.0029226 -2.0029190 -2.0023781 -2.0023562 -2.0021298 -2.0020793 -1.4520302 -0.4109413 -0.4003210 -0.3648101 -0.2133935 -0.1997014 0.1912800 0.2005131 0.3236413 0.3304469 0.3567813 0.3923451 0.3933857 0.4060432 0.4147759 0.4302595 0.4672987 0.4773745 0.5155177 0.5214979 0.5666164 0.5825924 0.8049006 0.8689374 0.8863391 0.9266488 0.9661193 1.0218687 1.0956635 1.1581967 1.1626893 1.1790495 1.1946332 1.2019639 1.2050700 1.2150854 1.2509571 1.2599867 1.2971622 1.3639913 1.4015949 1.4232098 1.4840619 1.5136453 1.5688737 1.5776064 1.6819565 1.7092087 1.7691272 1.7947275 1.8206167 1.8551930 1.8817173 1.9490372 1.9779470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.12000 768 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854951 -3.3853972 -3.3797218 -3.3796240 -3.3761813 -3.3761619 -2.0034276 -2.0033560 -2.0031864 -2.0031792 -2.0029171 -2.0029102 -2.0023931 -2.0023775 -2.0021395 -2.0020885 -1.4517915 -0.4100844 -0.4021457 -0.3642465 -0.2126964 -0.1990461 0.1875540 0.2023294 0.3222824 0.3280476 0.3580791 0.3931713 0.3942027 0.4081934 0.4130792 0.4325937 0.4705277 0.4772382 0.5047598 0.5109635 0.5656580 0.5775713 0.8038832 0.8675073 0.9014391 0.9458312 0.9733169 1.0295423 1.0790369 1.1470890 1.1677521 1.1750218 1.1937322 1.2042671 1.2077801 1.2159614 1.2373031 1.2560804 1.3010261 1.3638669 1.4231366 1.4408026 1.4984890 1.5236975 1.5742887 1.6091562 1.6689721 1.6837156 1.7627793 1.7929404 1.8095072 1.8411670 1.8942688 1.9395578 1.9777892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.12000 769 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855070 -3.3855066 -3.3796152 -3.3796149 -3.3761718 -3.3761703 -2.0034198 -2.0033584 -2.0031847 -2.0031780 -2.0029113 -2.0029081 -2.0023934 -2.0023606 -2.0021396 -2.0020888 -1.4516186 -0.4090819 -0.4038041 -0.3638615 -0.2123072 -0.1984898 0.1848794 0.2040509 0.3210798 0.3260113 0.3590047 0.3933681 0.3940292 0.4092243 0.4126354 0.4385206 0.4738660 0.4760865 0.4925724 0.5043149 0.5651009 0.5738892 0.8029881 0.8664052 0.9177116 0.9609135 0.9794929 1.0330534 1.0643041 1.1365746 1.1667450 1.1787691 1.1929629 1.2048252 1.2105585 1.2165241 1.2253428 1.2542430 1.3039228 1.3637663 1.4443271 1.4575468 1.5070550 1.5282748 1.5821666 1.6377279 1.6530951 1.6679555 1.7547422 1.7868790 1.8055135 1.8202824 1.9117450 1.9391787 1.9766045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.12000 770 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855724 -3.3855142 -3.3796090 -3.3795512 -3.3761781 -3.3761635 -2.0034246 -2.0033601 -2.0031852 -2.0031779 -2.0029022 -2.0028863 -2.0023927 -2.0023560 -2.0021389 -2.0020796 -1.4515138 -0.4079561 -0.4053082 -0.3636380 -0.2121201 -0.1981188 0.1832696 0.2052818 0.3203224 0.3245713 0.3595605 0.3933161 0.3938343 0.4088489 0.4129330 0.4471365 0.4703885 0.4774578 0.4850787 0.4994468 0.5648011 0.5716600 0.8023949 0.8657214 0.9338634 0.9606705 0.9937409 1.0291771 1.0550602 1.1292810 1.1659563 1.1839917 1.1917575 1.2021422 1.2123083 1.2165798 1.2186991 1.2533297 1.3057134 1.3637065 1.4604503 1.4721628 1.5104328 1.5266117 1.5930132 1.6312887 1.6594259 1.6653173 1.7522737 1.7803510 1.7965509 1.8056746 1.9302534 1.9441332 1.9718147 1.9926631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.12000 771 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855948 -3.3855171 -3.3796074 -3.3795301 -3.3761802 -3.3761615 -2.0034158 -2.0033724 -2.0031837 -2.0031836 -2.0029176 -2.0028973 -2.0023988 -2.0023613 -2.0021585 -2.0020771 -1.4514787 -0.4068662 -0.4065221 -0.3635649 -0.2120660 -0.1979890 0.1827320 0.2057286 0.3200752 0.3240385 0.3597439 0.3932088 0.3938313 0.4086060 0.4130490 0.4539443 0.4639929 0.4788794 0.4834074 0.4974338 0.5647042 0.5709104 0.8021886 0.8654892 0.9454622 0.9531821 1.0059322 1.0208823 1.0528323 1.1266333 1.1661072 1.1863727 1.1911105 1.1995330 1.2128264 1.2163877 1.2172083 1.2528002 1.3063076 1.3636638 1.4662110 1.4794912 1.5112077 1.5235150 1.6029705 1.6175894 1.6656353 1.6668227 1.7559107 1.7780576 1.7825311 1.8058555 1.9411209 1.9468559 1.9660172 1.9887787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 778.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.12000 772 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849208 -3.3849149 -3.3800760 -3.3800698 -3.3767168 -3.3756710 -2.0032617 -2.0031908 -2.0031623 -2.0031563 -2.0031512 -2.0030735 -2.0022814 -2.0022496 -2.0021718 -2.0021370 -1.4604982 -0.4010927 -0.3663509 -0.3573049 -0.3054281 -0.1794254 0.2029299 0.2982214 0.3074606 0.3110391 0.3542560 0.3713858 0.3767106 0.4558527 0.4574969 0.4945784 0.5098485 0.5100775 0.5495631 0.6181177 0.7003144 0.7185565 0.7190934 0.8186063 0.8538795 0.8890270 0.9081949 0.9596191 0.9803554 0.9826971 1.0927495 1.1342800 1.1468241 1.1503171 1.1579998 1.1888888 1.1916713 1.2056461 1.2485300 1.2582508 1.2964611 1.3793593 1.3900741 1.4955807 1.5696673 1.5705061 1.5883376 1.6066796 1.6296505 1.6629402 1.8351696 1.9136999 1.9867199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.827 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.12000 773 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849827 -3.3849107 -3.3800785 -3.3800068 -3.3767235 -3.3756647 -2.0032454 -2.0031834 -2.0031609 -2.0031511 -2.0031492 -2.0030878 -2.0022607 -2.0022513 -2.0021723 -2.0021154 -1.4606089 -0.4016651 -0.3630379 -0.3578694 -0.3081004 -0.1787868 0.2010022 0.2979740 0.3084055 0.3114613 0.3532652 0.3732847 0.3779819 0.4554816 0.4575409 0.4954285 0.5115037 0.5138101 0.5464376 0.6197582 0.7013889 0.7175304 0.7250151 0.8105507 0.8542726 0.8882828 0.9043594 0.9585170 0.9739701 0.9825062 1.1017387 1.1298752 1.1480176 1.1509308 1.1713170 1.1889555 1.1934808 1.2025922 1.2446776 1.2527789 1.2944073 1.3828512 1.4046050 1.4850517 1.5575790 1.5699176 1.5865655 1.5988194 1.6190093 1.6592139 1.8461621 1.9158201 1.9912836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.655 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.12000 774 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850036 -3.3849085 -3.3800802 -3.3799847 -3.3767257 -3.3756622 -2.0032515 -2.0031763 -2.0031614 -2.0031613 -2.0031364 -2.0030960 -2.0022768 -2.0022524 -2.0021791 -2.0021144 -1.4606460 -0.4018573 -0.3613559 -0.3585854 -0.3090393 -0.1785712 0.2003504 0.2978654 0.3085526 0.3118205 0.3529201 0.3735905 0.3787440 0.4553413 0.4575692 0.4957175 0.5120252 0.5153383 0.5451554 0.6203228 0.7014008 0.7172298 0.7277450 0.8072648 0.8545155 0.8878694 0.9035821 0.9571441 0.9718686 0.9830556 1.1067738 1.1252581 1.1481223 1.1509099 1.1818149 1.1881004 1.1903222 1.2023008 1.2428336 1.2507644 1.2936161 1.3829085 1.4130301 1.4794461 1.5525289 1.5702633 1.5877259 1.5932396 1.6163394 1.6577747 1.8499993 1.9172182 1.9928954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.04000 0.14000 775 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849067 -3.3845807 -3.3804140 -3.3800911 -3.3766761 -3.3757075 -2.0032363 -2.0031941 -2.0031691 -2.0031643 -2.0031511 -2.0030618 -2.0022859 -2.0022636 -2.0021728 -2.0021291 -1.4598417 -0.3979981 -0.3791191 -0.3578844 -0.2917137 -0.1834830 0.2142630 0.2935099 0.3050344 0.3123572 0.3541887 0.3597265 0.3755543 0.4556775 0.4591754 0.4895561 0.4958510 0.5006849 0.5610546 0.6074078 0.6849190 0.7047198 0.7281026 0.8384905 0.8584034 0.8978315 0.9433380 0.9555550 0.9773843 1.0197134 1.0677002 1.0920810 1.1368741 1.1456069 1.1598377 1.1775254 1.1982515 1.2231495 1.2644017 1.2755097 1.3027722 1.3416129 1.3815123 1.5137374 1.5775164 1.5974613 1.6309942 1.6434172 1.6868679 1.6907150 1.7856496 1.9073410 1.9484485 1.9596234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.06000 0.14000 776 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849290 -3.3843767 -3.3806198 -3.3800734 -3.3766549 -3.3757265 -2.0032333 -2.0032123 -2.0031692 -2.0031590 -2.0031426 -2.0030752 -2.0023062 -2.0022779 -2.0021628 -2.0021255 -1.4595018 -0.3963015 -0.3836567 -0.3591467 -0.2858838 -0.1853015 0.2193889 0.2890395 0.3062329 0.3138249 0.3447027 0.3622351 0.3758091 0.4551122 0.4599773 0.4870333 0.4905032 0.4968218 0.5640722 0.6027136 0.6755929 0.7003585 0.7368995 0.8406308 0.8636170 0.9030641 0.9521976 0.9598790 0.9766559 1.0298067 1.0603928 1.0819161 1.1304223 1.1405574 1.1563033 1.1824047 1.2058860 1.2291191 1.2707831 1.2806667 1.3001286 1.3340334 1.3841609 1.5128588 1.5704469 1.6090076 1.6466671 1.6738237 1.6971427 1.7118419 1.7744650 1.8907982 1.9296028 1.9601475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.08000 0.14000 777 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849557 -3.3841406 -3.3808596 -3.3800528 -3.3766305 -3.3757492 -2.0032358 -2.0032115 -2.0031719 -2.0031585 -2.0031448 -2.0030834 -2.0023113 -2.0022676 -2.0021681 -2.0021129 -1.4591066 -0.3945109 -0.3879126 -0.3608484 -0.2796509 -0.1873181 0.2246255 0.2841846 0.3081846 0.3155809 0.3341565 0.3649956 0.3759371 0.4542388 0.4605204 0.4841890 0.4853842 0.4926304 0.5663626 0.5980351 0.6659981 0.6957385 0.7469327 0.8425233 0.8681463 0.9075835 0.9469978 0.9775362 0.9787845 1.0262493 1.0572837 1.0871257 1.1123872 1.1443554 1.1561458 1.1871765 1.2141771 1.2361049 1.2764524 1.2859384 1.2948993 1.3325481 1.3874654 1.5082599 1.5593340 1.6192429 1.6691524 1.7029490 1.7077411 1.7298387 1.7717829 1.8658730 1.9122876 1.9600954 1.9997474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.10000 0.14000 778 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849851 -3.3838750 -3.3811296 -3.3800299 -3.3766034 -3.3757742 -2.0032389 -2.0032362 -2.0031797 -2.0031605 -2.0031430 -2.0030816 -2.0023214 -2.0022611 -2.0021664 -2.0021111 -1.4586630 -0.3940745 -0.3903751 -0.3629082 -0.2731786 -0.1894543 0.2291562 0.2800276 0.3105723 0.3171098 0.3235390 0.3679367 0.3757715 0.4528859 0.4605479 0.4806506 0.4811080 0.4882961 0.5679364 0.5936227 0.6567647 0.6908161 0.7576016 0.8438958 0.8724329 0.9091138 0.9412205 0.9799194 0.9938222 1.0206187 1.0569765 1.0922852 1.1058059 1.1503592 1.1579141 1.1913088 1.2214163 1.2446989 1.2796813 1.2870348 1.2949838 1.3342323 1.3910234 1.5005853 1.5445000 1.6280387 1.6943948 1.7096954 1.7333292 1.7520002 1.7771467 1.8384029 1.8971880 1.9460466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.12000 0.14000 779 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850172 -3.3835837 -3.3814250 -3.3800050 -3.3765734 -3.3758019 -2.0032586 -2.0032472 -2.0031819 -2.0031647 -2.0031366 -2.0030758 -2.0023287 -2.0022500 -2.0021778 -2.0021083 -1.4581782 -0.3971542 -0.3888510 -0.3652557 -0.2666011 -0.1916278 0.2317817 0.2778426 0.3091030 0.3146623 0.3211356 0.3709783 0.3752150 0.4508376 0.4597973 0.4764478 0.4778912 0.4840542 0.5688482 0.5896382 0.6482034 0.6856288 0.7682892 0.8442158 0.8769890 0.9055048 0.9370497 0.9774805 0.9986399 1.0303189 1.0548775 1.0896467 1.1190854 1.1565047 1.1641702 1.1952032 1.2276660 1.2544444 1.2791437 1.2844539 1.3032638 1.3374890 1.3947043 1.4899013 1.5267492 1.6363625 1.7025342 1.7312079 1.7521294 1.7811064 1.7857095 1.8143689 1.8857640 1.9275091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.14000 0.14000 780 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850519 -3.3832722 -3.3817422 -3.3799776 -3.3765416 -3.3758313 -2.0032723 -2.0032576 -2.0031895 -2.0031590 -2.0031235 -2.0030597 -2.0023037 -2.0022544 -2.0021629 -2.0021068 -1.4576602 -0.4006379 -0.3864461 -0.3678285 -0.2600348 -0.1937565 0.2314497 0.2785900 0.2980364 0.3176418 0.3236195 0.3734089 0.3748328 0.4479296 0.4580688 0.4727292 0.4746488 0.4802249 0.5691817 0.5860934 0.6405552 0.6800666 0.7781946 0.8438367 0.8803074 0.8987306 0.9341574 0.9719548 0.9953210 1.0500750 1.0539071 1.0988932 1.1308603 1.1604698 1.1777826 1.1989617 1.2342145 1.2626153 1.2763937 1.2854964 1.3127285 1.3417924 1.3983266 1.4759185 1.5075113 1.6447391 1.7023225 1.7576621 1.7603839 1.7855983 1.8057855 1.8179911 1.8795043 1.9115026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.16000 0.14000 781 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850877 -3.3829436 -3.3820768 -3.3799498 -3.3765082 -3.3758621 -2.0032883 -2.0032726 -2.0031917 -2.0031615 -2.0031164 -2.0030436 -2.0023076 -2.0022709 -2.0021603 -2.0021103 -1.4571176 -0.4038237 -0.3838760 -0.3705700 -0.2535874 -0.1957617 0.2282953 0.2805308 0.2881508 0.3214359 0.3266179 0.3722132 0.3775474 0.4441780 0.4553125 0.4690935 0.4714733 0.4772635 0.5690313 0.5827795 0.6340568 0.6738132 0.7862301 0.8441704 0.8760772 0.8980539 0.9304417 0.9596409 0.9980345 1.0559124 1.0733396 1.1154882 1.1397309 1.1641594 1.1935577 1.2027973 1.2422576 1.2632065 1.2802864 1.2874156 1.3224045 1.3471160 1.4015342 1.4587755 1.4881340 1.6529557 1.7010332 1.7427249 1.7775270 1.8027255 1.8176214 1.8427710 1.8793421 1.9059337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.18000 0.14000 782 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851251 -3.3826050 -3.3824225 -3.3799217 -3.3764735 -3.3758937 -2.0032980 -2.0032849 -2.0031905 -2.0031641 -2.0031034 -2.0030402 -2.0023186 -2.0022981 -2.0021649 -2.0021126 -1.4565590 -0.4066039 -0.3812802 -0.3734255 -0.2473595 -0.1975738 0.2234390 0.2726374 0.2901172 0.3255436 0.3299549 0.3700912 0.3806148 0.4397671 0.4516484 0.4651068 0.4684897 0.4754331 0.5684552 0.5793123 0.6289043 0.6663626 0.7914053 0.8468768 0.8664508 0.9033481 0.9250230 0.9440216 1.0090128 1.0617821 1.0962199 1.1350801 1.1471227 1.1684796 1.2038287 1.2092725 1.2513674 1.2606118 1.2880178 1.2907221 1.3318364 1.3541039 1.4039125 1.4399042 1.4692106 1.6605347 1.6946004 1.7278670 1.7886701 1.8168369 1.8340855 1.8545522 1.8901289 1.9192088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.20000 0.14000 783 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851629 -3.3827740 -3.3822610 -3.3798919 -3.3764381 -3.3759259 -2.0033076 -2.0032856 -2.0031803 -2.0031609 -2.0030866 -2.0030288 -2.0023168 -2.0023029 -2.0021620 -2.0021094 -1.4559936 -0.4089398 -0.3787619 -0.3763226 -0.2414465 -0.1991351 0.2179695 0.2615375 0.2964343 0.3297469 0.3336487 0.3675632 0.3835548 0.4349742 0.4473193 0.4607262 0.4658174 0.4745536 0.5674345 0.5753442 0.6250861 0.6572106 0.7938782 0.8518459 0.8582447 0.9081359 0.9147955 0.9357314 1.0245704 1.0698964 1.1182374 1.1528685 1.1551577 1.1752002 1.2072991 1.2176273 1.2506382 1.2683065 1.2951036 1.2981180 1.3405263 1.3632465 1.4048475 1.4228499 1.4507678 1.6634775 1.6825329 1.7255346 1.7946015 1.8229111 1.8397736 1.8688586 1.9129517 1.9429022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.22000 0.14000 784 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852008 -3.3831259 -3.3819174 -3.3798625 -3.3764030 -3.3759581 -2.0033173 -2.0032941 -2.0031821 -2.0031659 -2.0030671 -2.0030001 -2.0023265 -2.0022984 -2.0021556 -2.0020987 -1.4554302 -0.4108160 -0.3793610 -0.3762417 -0.2359369 -0.2004052 0.2126184 0.2506488 0.3030844 0.3337548 0.3376978 0.3649259 0.3862318 0.4300431 0.4426183 0.4561197 0.4635655 0.4742868 0.5655922 0.5710316 0.6221934 0.6460897 0.7950870 0.8497266 0.8615453 0.9003441 0.9097493 0.9389494 1.0424811 1.0797545 1.1381077 1.1606673 1.1665405 1.1874050 1.2099253 1.2222586 1.2467612 1.2746266 1.3023619 1.3107929 1.3468374 1.3741225 1.4007294 1.4153337 1.4338131 1.6497802 1.6837346 1.7296093 1.7952148 1.8211850 1.8447009 1.8881439 1.9350015 1.9657161 1.9947647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.14000 785 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852381 -3.3834724 -3.3815798 -3.3798333 -3.3763684 -3.3759900 -2.0033270 -2.0033001 -2.0031830 -2.0031692 -2.0030372 -2.0029872 -2.0023282 -2.0023001 -2.0021505 -2.0021002 -1.4548778 -0.4122328 -0.3822764 -0.3739965 -0.2309080 -0.2013631 0.2078504 0.2403083 0.3093551 0.3373293 0.3417511 0.3627845 0.3885288 0.4251659 0.4378219 0.4514747 0.4618463 0.4743968 0.5616948 0.5676317 0.6194058 0.6331924 0.7963965 0.8467734 0.8681981 0.8887572 0.9091786 0.9482784 1.0611849 1.0912095 1.1540422 1.1688458 1.1726815 1.2003345 1.2127384 1.2232795 1.2456852 1.2754079 1.3080828 1.3255194 1.3512896 1.3821570 1.3969908 1.4185066 1.4227195 1.6307944 1.6912567 1.7358464 1.7891287 1.8203849 1.8510864 1.9021751 1.9459241 1.9737120 1.9791184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.26000 0.14000 786 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852746 -3.3838092 -3.3812536 -3.3798052 -3.3763350 -3.3760209 -2.0033506 -2.0033147 -2.0031904 -2.0031690 -2.0030260 -2.0029816 -2.0023397 -2.0023048 -2.0021496 -2.0020958 -1.4543449 -0.4132025 -0.3851578 -0.3719432 -0.2264224 -0.2020077 0.2039648 0.2306552 0.3148594 0.3401673 0.3448771 0.3623897 0.3903470 0.4205004 0.4331832 0.4469487 0.4607529 0.4747270 0.5556630 0.5653234 0.6151539 0.6197865 0.7983954 0.8474189 0.8686305 0.8849851 0.9103690 0.9601952 1.0792300 1.1040729 1.1645348 1.1765594 1.1786252 1.2032360 1.2134403 1.2254437 1.2494230 1.2733558 1.3132383 1.3326680 1.3577033 1.3762434 1.4079788 1.4189696 1.4323209 1.6132401 1.6998329 1.7421500 1.7797264 1.8216112 1.8509074 1.9061322 1.9406080 1.9661627 1.9811560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1108.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.38000 0.28000 0.14000 787 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853089 -3.3841286 -3.3809434 -3.3797788 -3.3763029 -3.3760502 -2.0033554 -2.0033285 -2.0031860 -2.0031725 -2.0029964 -2.0029662 -2.0023370 -2.0023055 -2.0021438 -2.0020805 -1.4538398 -0.4137474 -0.3879591 -0.3701251 -0.2225271 -0.2023530 0.2011413 0.2217845 0.3193308 0.3412500 0.3468359 0.3650287 0.3916443 0.4161802 0.4288919 0.4427077 0.4603663 0.4751751 0.5486909 0.5628610 0.6032217 0.6124224 0.8011172 0.8511969 0.8651425 0.8860267 0.9158043 0.9733288 1.0956382 1.1176421 1.1714117 1.1790851 1.1867626 1.1995164 1.2104900 1.2261033 1.2566192 1.2720241 1.3179708 1.3354899 1.3509515 1.3830282 1.4142916 1.4344458 1.4512103 1.5984501 1.7082782 1.7454087 1.7731747 1.8187095 1.8425824 1.9055185 1.9285955 1.9533112 1.9947777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.30000 0.14000 788 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853411 -3.3844277 -3.3806542 -3.3797527 -3.3762725 -3.3760775 -2.0033720 -2.0033146 -2.0031801 -2.0031653 -2.0029814 -2.0029545 -2.0023320 -2.0022995 -2.0021282 -2.0020717 -1.4533701 -0.4138988 -0.3906540 -0.3685591 -0.2192541 -0.2024222 0.1994546 0.2137696 0.3225715 0.3398271 0.3489543 0.3701214 0.3924446 0.4123278 0.4250594 0.4388940 0.4607325 0.4756798 0.5413184 0.5591034 0.5896126 0.6063965 0.8041599 0.8549331 0.8668705 0.8866393 0.9249694 0.9869220 1.1095486 1.1295493 1.1763866 1.1797474 1.1867568 1.1989837 1.2071342 1.2220820 1.2604650 1.2749434 1.3148767 1.3398462 1.3469837 1.3930009 1.4238068 1.4557507 1.4757313 1.5868746 1.7141265 1.7429104 1.7737820 1.8017681 1.8399506 1.8983745 1.9113250 1.9516360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.14000 789 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853705 -3.3847001 -3.3803912 -3.3797299 -3.3762452 -3.3761024 -2.0033846 -2.0033211 -2.0031736 -2.0031660 -2.0029732 -2.0029525 -2.0023502 -2.0023110 -2.0021317 -2.0020852 -1.4529429 -0.4136951 -0.3932229 -0.3672475 -0.2166231 -0.2022395 0.1988740 0.2066750 0.3244407 0.3371946 0.3512096 0.3763451 0.3928634 0.4091023 0.4217016 0.4356874 0.4618427 0.4761583 0.5337837 0.5522033 0.5790405 0.5996223 0.8066814 0.8582937 0.8729914 0.8898760 0.9358719 1.0003002 1.1187823 1.1369107 1.1754836 1.1786771 1.1861591 1.2001089 1.2053478 1.2170357 1.2593962 1.2805935 1.3004130 1.3493965 1.3543598 1.3990673 1.4399866 1.4767655 1.5043349 1.5788902 1.7118556 1.7410456 1.7713017 1.7855877 1.8414298 1.8848348 1.8931956 1.9571705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.14000 790 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3849422 -3.3801575 -3.3797094 -3.3762211 -3.3761246 -2.0033869 -2.0033324 -2.0031740 -2.0031640 -2.0029469 -2.0029427 -2.0023671 -2.0023440 -2.0021354 -2.0020873 -1.4525644 -0.4131788 -0.3956534 -0.3661810 -0.2146335 -0.2018325 0.1990918 0.2007325 0.3249224 0.3344087 0.3532801 0.3826851 0.3930581 0.4068013 0.4187850 0.4333355 0.4636657 0.4765595 0.5262157 0.5411804 0.5730197 0.5925967 0.8079343 0.8649351 0.8753297 0.9008916 0.9471606 1.0126213 1.1163954 1.1435005 1.1687228 1.1796730 1.1892525 1.1988582 1.2045249 1.2142692 1.2563648 1.2799743 1.2901757 1.3592397 1.3674742 1.4057321 1.4585943 1.4957497 1.5355403 1.5748562 1.7013219 1.7338433 1.7588854 1.7878858 1.8402237 1.8683516 1.8829588 1.9611908 1.9990323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.36000 0.14000 791 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854194 -3.3851504 -3.3799569 -3.3796919 -3.3762005 -3.3761443 -2.0034075 -2.0033451 -2.0031763 -2.0031706 -2.0029377 -2.0029267 -2.0023714 -2.0023462 -2.0021416 -2.0020879 -1.4522403 -0.4123948 -0.3979385 -0.3653422 -0.2132462 -0.2012509 0.1952140 0.2006505 0.3242487 0.3318563 0.3550554 0.3879906 0.3931768 0.4059893 0.4162747 0.4322489 0.4661165 0.4767977 0.5185348 0.5281321 0.5700095 0.5859450 0.8079597 0.8730927 0.8772298 0.9171025 0.9579110 1.0225682 1.1041392 1.1522966 1.1590455 1.1797075 1.1924941 1.1974609 1.2035523 1.2144902 1.2523274 1.2657406 1.2941618 1.3660319 1.3850123 1.4159714 1.4762681 1.5112375 1.5671721 1.5759155 1.6877920 1.7117205 1.7592646 1.7902965 1.8318002 1.8545552 1.8833673 1.9585179 1.9834757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1190.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1020.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.38000 0.14000 792 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854376 -3.3853216 -3.3797941 -3.3796777 -3.3761837 -3.3761602 -2.0034328 -2.0033491 -2.0031869 -2.0031735 -2.0029317 -2.0029213 -2.0023864 -2.0023765 -2.0021443 -2.0020911 -1.4519752 -0.4113866 -0.4000776 -0.3647091 -0.2123688 -0.2005831 0.1910795 0.2023049 0.3229647 0.3295427 0.3564985 0.3909507 0.3933025 0.4071089 0.4142266 0.4331475 0.4690781 0.4767100 0.5097965 0.5161750 0.5683731 0.5801887 0.8073115 0.8729146 0.8898798 0.9349494 0.9673665 1.0285210 1.0896786 1.1471562 1.1618174 1.1758232 1.1951339 1.1958806 1.2053546 1.2152303 1.2450014 1.2552042 1.2985621 1.3696092 1.4053447 1.4295436 1.4904332 1.5218156 1.5782973 1.6015793 1.6736160 1.6888824 1.7581454 1.7920055 1.8182177 1.8446613 1.8910183 1.9465240 1.9776021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.14000 793 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854517 -3.3854514 -3.3796673 -3.3796667 -3.3761717 -3.3761710 -2.0034160 -2.0033632 -2.0031795 -2.0031741 -2.0029143 -2.0029105 -2.0023926 -2.0023669 -2.0021537 -2.0020852 -1.4517730 -0.4101930 -0.4020734 -0.3642588 -0.2118710 -0.1999455 0.1879497 0.2040801 0.3216663 0.3274384 0.3575927 0.3917560 0.3934140 0.4088355 0.4129080 0.4369318 0.4722693 0.4759131 0.4989304 0.5080167 0.5674141 0.5756796 0.8064999 0.8719100 0.9052732 0.9507338 0.9759293 1.0296508 1.0758395 1.1374825 1.1675481 1.1739215 1.1945066 1.1971716 1.2081786 1.2159588 1.2332611 1.2515581 1.3020510 1.3713480 1.4269603 1.4445304 1.4991638 1.5266593 1.5858642 1.6316742 1.6576657 1.6735166 1.7537388 1.7938681 1.8058378 1.8311576 1.9031495 1.9372424 1.9760653 1.9990776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.14000 794 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855397 -3.3854609 -3.3796591 -3.3795815 -3.3761797 -3.3761625 -2.0034081 -2.0033646 -2.0031834 -2.0031744 -2.0029082 -2.0028980 -2.0023928 -2.0023520 -2.0021527 -2.0020837 -1.4516366 -0.4088499 -0.4039277 -0.3639713 -0.2116223 -0.1994511 0.1858547 0.2055603 0.3207347 0.3257137 0.3583270 0.3916989 0.3935032 0.4092801 0.4126739 0.4436551 0.4719028 0.4762424 0.4898592 0.5022754 0.5668588 0.5726100 0.8058321 0.8711372 0.9213895 0.9566275 0.9880572 1.0271784 1.0628427 1.1307552 1.1680792 1.1789965 1.1929013 1.1970191 1.2101996 1.2160662 1.2234216 1.2501519 1.3043570 1.3722129 1.4466025 1.4592415 1.5023210 1.5250222 1.5954946 1.6373832 1.6582715 1.6680343 1.7520883 1.7907598 1.8012740 1.8107754 1.9177715 1.9360274 1.9734751 1.9856550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.44000 0.14000 795 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855838 -3.3854663 -3.3796554 -3.3795396 -3.3761843 -3.3761575 -2.0034158 -2.0033668 -2.0031836 -2.0031766 -2.0029194 -2.0028985 -2.0023976 -2.0023594 -2.0021600 -2.0020766 -1.4515680 -0.4074210 -0.4056053 -0.3638315 -0.2115240 -0.1991827 0.1848044 0.2064014 0.3202883 0.3247002 0.3586944 0.3915313 0.3935625 0.4090468 0.4128450 0.4516516 0.4653309 0.4784166 0.4859226 0.4987695 0.5666005 0.5710587 0.8054651 0.8707296 0.9364630 0.9509053 1.0026181 1.0219661 1.0533190 1.1273396 1.1692149 1.1837195 1.1909390 1.1950328 1.2106539 1.2158128 1.2187383 1.2494910 1.3055270 1.3725298 1.4585840 1.4711677 1.5018217 1.5197854 1.6071614 1.6211948 1.6675941 1.6709691 1.7590871 1.7857598 1.7892804 1.8018839 1.9312174 1.9373526 1.9695682 1.9758729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.14000 796 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848788 -3.3848705 -3.3801215 -3.3801130 -3.3767068 -3.3756801 -2.0032480 -2.0031894 -2.0031675 -2.0031599 -2.0031574 -2.0030692 -2.0022839 -2.0022519 -2.0021719 -2.0021348 -1.4603345 -0.4005382 -0.3702386 -0.3570675 -0.3012792 -0.1807154 0.2061426 0.2976517 0.3062010 0.3109069 0.3556809 0.3676880 0.3758972 0.4561689 0.4577384 0.4933240 0.5061860 0.5069784 0.5534374 0.6156688 0.6957642 0.7150362 0.7181733 0.8275372 0.8527742 0.8918419 0.9177042 0.9583988 0.9820254 0.9916172 1.0832502 1.1291706 1.1371448 1.1508163 1.1572754 1.1857385 1.1903103 1.2123771 1.2535145 1.2644664 1.2997783 1.3703537 1.3820686 1.5017958 1.5732567 1.5848208 1.5967880 1.6145292 1.6464612 1.6704096 1.8171232 1.9127589 1.9722227 1.9918676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1167.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.92000 0.14000 797 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849609 -3.3848656 -3.3801251 -3.3800302 -3.3767158 -3.3756719 -2.0032555 -2.0031867 -2.0031650 -2.0031550 -2.0031522 -2.0030895 -2.0022755 -2.0022597 -2.0021755 -2.0021277 -1.4604789 -0.4012926 -0.3663873 -0.3576833 -0.3044433 -0.1798753 0.2036461 0.2977548 0.3070827 0.3113380 0.3543772 0.3703269 0.3774092 0.4560703 0.4574692 0.4944511 0.5084878 0.5110050 0.5497163 0.6185494 0.6955078 0.7151834 0.7236044 0.8193052 0.8537533 0.8917118 0.9097494 0.9578293 0.9770178 0.9889193 1.0923026 1.1266698 1.1469467 1.1497154 1.1625817 1.1857103 1.1932253 1.2076737 1.2496709 1.2590628 1.2975903 1.3734318 1.3980360 1.4906833 1.5661134 1.5746247 1.5948776 1.6057113 1.6333863 1.6650151 1.8301537 1.9131390 1.9794815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.272 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.94000 0.14000 798 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850039 -3.3848606 -3.3801286 -3.3799862 -3.3767202 -3.3756675 -2.0032437 -2.0031849 -2.0031599 -2.0031515 -2.0031456 -2.0030857 -2.0022598 -2.0022528 -2.0021736 -2.0021137 -1.4605517 -0.4016742 -0.3635698 -0.3587792 -0.3061232 -0.1794465 0.2023710 0.2976784 0.3073062 0.3119653 0.3536885 0.3710418 0.3788067 0.4559246 0.4574235 0.4950276 0.5094788 0.5137417 0.5473018 0.6201129 0.6945491 0.7149294 0.7282787 0.8138221 0.8547725 0.8923356 0.9056271 0.9560689 0.9730149 0.9898188 1.1003864 1.1205744 1.1452604 1.1519031 1.1764567 1.1855242 1.1905922 1.2058055 1.2472235 1.2558287 1.2963458 1.3734736 1.4127857 1.4812042 1.5565909 1.5744186 1.5949150 1.5985485 1.6282991 1.6624566 1.8374817 1.9140189 1.9838420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 669.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.16000 0.04000 0.16000 799 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848597 -3.3844900 -3.3805079 -3.3801419 -3.3766606 -3.3757226 -2.0032490 -2.0032082 -2.0031741 -2.0031688 -2.0031603 -2.0030708 -2.0022895 -2.0022707 -2.0021770 -2.0021345 -1.4595940 -0.3970587 -0.3835294 -0.3575006 -0.2869208 -0.1853061 0.2186549 0.2899813 0.3062468 0.3123730 0.3488112 0.3618797 0.3741087 0.4547898 0.4603484 0.4875291 0.4921499 0.4970140 0.5654790 0.6016863 0.6838245 0.7000367 0.7295942 0.8395268 0.8606252 0.9031307 0.9555795 0.9592725 0.9768463 1.0244744 1.0616734 1.0853953 1.1271828 1.1422965 1.1612220 1.1771504 1.2024204 1.2309216 1.2681768 1.2792160 1.3021826 1.3394709 1.3741656 1.5166331 1.5851402 1.6036102 1.6425673 1.6585332 1.6947222 1.7073419 1.7742449 1.8984744 1.9327884 1.9498636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.06000 0.16000 800 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848837 -3.3842689 -3.3807310 -3.3801225 -3.3766373 -3.3757431 -2.0032609 -2.0032202 -2.0031763 -2.0031674 -2.0031490 -2.0030683 -2.0023054 -2.0022838 -2.0021626 -2.0021303 -1.4592334 -0.3954144 -0.3878666 -0.3587129 -0.2810776 -0.1872341 0.2237853 0.2853978 0.3077154 0.3139283 0.3390765 0.3645783 0.3741771 0.4539833 0.4610422 0.4848128 0.4870017 0.4932315 0.5683802 0.5965529 0.6750561 0.6953037 0.7394645 0.8417958 0.8646115 0.9075273 0.9539079 0.9738023 0.9773307 1.0290680 1.0551887 1.0826535 1.1213278 1.1344323 1.1610373 1.1815109 1.2120804 1.2370454 1.2736947 1.2838007 1.2977522 1.3355273 1.3777581 1.5141572 1.5765229 1.6139262 1.6591052 1.6895513 1.7009592 1.7264343 1.7715223 1.8782299 1.9132768 1.9546836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.08000 0.16000 801 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849111 -3.3840172 -3.3809869 -3.3801012 -3.3766115 -3.3757669 -2.0032626 -2.0032349 -2.0031804 -2.0031630 -2.0031471 -2.0030856 -2.0023234 -2.0022877 -2.0021758 -2.0021241 -1.4588220 -0.3947940 -0.3907566 -0.3603703 -0.2748852 -0.1893224 0.2286277 0.2809517 0.3097313 0.3156919 0.3286061 0.3674866 0.3741214 0.4528103 0.4613130 0.4818063 0.4821297 0.4892570 0.5704503 0.5918017 0.6657583 0.6905475 0.7501670 0.8449466 0.8673271 0.9096503 0.9494994 0.9766312 0.9928198 1.0240546 1.0534541 1.0908383 1.1042423 1.1405218 1.1618547 1.1859245 1.2214768 1.2436845 1.2780054 1.2868867 1.2935628 1.3357463 1.3820834 1.5078258 1.5621741 1.6238094 1.6808372 1.7040847 1.7207152 1.7438038 1.7774948 1.8538208 1.8962686 1.9513874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.10000 0.16000 802 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849419 -3.3837382 -3.3812689 -3.3800767 -3.3765829 -3.3757932 -2.0032550 -2.0032446 -2.0031812 -2.0031600 -2.0031399 -2.0030801 -2.0023268 -2.0022468 -2.0021722 -2.0021065 -1.4583668 -0.3976141 -0.3897390 -0.3623899 -0.2684974 -0.1914894 0.2321366 0.2778276 0.3114608 0.3156521 0.3205098 0.3705359 0.3737903 0.4510707 0.4609073 0.4777140 0.4786315 0.4852785 0.5716997 0.5876399 0.6566404 0.6856471 0.7609372 0.8477989 0.8701610 0.9075910 0.9448978 0.9783646 1.0001119 1.0278269 1.0530340 1.0886301 1.1064428 1.1511539 1.1640041 1.1901457 1.2299741 1.2517924 1.2794514 1.2846987 1.2985349 1.3384324 1.3869774 1.4983416 1.5440813 1.6322754 1.6962272 1.7165331 1.7474491 1.7643319 1.7872139 1.8298399 1.8835758 1.9376525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.12000 0.16000 803 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849758 -3.3834361 -3.3815755 -3.3800504 -3.3765517 -3.3758221 -2.0032634 -2.0032542 -2.0031815 -2.0031645 -2.0031307 -2.0030781 -2.0023056 -2.0022524 -2.0021720 -2.0021062 -1.4578751 -0.4011943 -0.3874779 -0.3647008 -0.2620459 -0.1936538 0.2330608 0.2772466 0.3040092 0.3161055 0.3217049 0.3726726 0.3740427 0.4485566 0.4595754 0.4738688 0.4753736 0.4815270 0.5721806 0.5841436 0.6480933 0.6805214 0.7709911 0.8491090 0.8742693 0.9010409 0.9422113 0.9760133 0.9973828 1.0430897 1.0516122 1.0909993 1.1168103 1.1631047 1.1695061 1.1941868 1.2376178 1.2596388 1.2766312 1.2849545 1.3065787 1.3422873 1.3921992 1.4857240 1.5235702 1.6399234 1.6982883 1.7435060 1.7625867 1.7832846 1.8007911 1.8151345 1.8763351 1.9219465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1023.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.14000 0.16000 804 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850112 -3.3831155 -3.3819027 -3.3800232 -3.3765193 -3.3758524 -2.0032886 -2.0032755 -2.0031914 -2.0031678 -2.0031183 -2.0030675 -2.0023236 -2.0022623 -2.0021746 -2.0021079 -1.4573553 -0.4045398 -0.3849729 -0.3672397 -0.2556477 -0.1957344 0.2309494 0.2790785 0.2935463 0.3193483 0.3245313 0.3715654 0.3770758 0.4451836 0.4572070 0.4704212 0.4721415 0.4783228 0.5719856 0.5811948 0.6404360 0.6749265 0.7794308 0.8493879 0.8770762 0.8948653 0.9396524 0.9690011 0.9941960 1.0473483 1.0675191 1.1041658 1.1256849 1.1675002 1.1845870 1.1981938 1.2454527 1.2621164 1.2774240 1.2863377 1.3154424 1.3470347 1.3975373 1.4699646 1.5023521 1.6469760 1.6991175 1.7532385 1.7690175 1.7997799 1.8129916 1.8269823 1.8750661 1.9115698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.16000 0.16000 805 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850475 -3.3827813 -3.3822429 -3.3799943 -3.3764851 -3.3758837 -2.0032966 -2.0032821 -2.0031932 -2.0031644 -2.0031012 -2.0030422 -2.0023169 -2.0022659 -2.0021647 -2.0021038 -1.4568156 -0.4074967 -0.3823997 -0.3699488 -0.2494089 -0.1976571 0.2266484 0.2769938 0.2892396 0.3230074 0.3278184 0.3698054 0.3802357 0.4410663 0.4538827 0.4669339 0.4690675 0.4760149 0.5712045 0.5784563 0.6339686 0.6684182 0.7854176 0.8503946 0.8717688 0.8979204 0.9346432 0.9560445 0.9991282 1.0517973 1.0888323 1.1223928 1.1340423 1.1709104 1.1985817 1.2034918 1.2534711 1.2607643 1.2839590 1.2887059 1.3245965 1.3535229 1.4027567 1.4519111 1.4816246 1.6536335 1.6989458 1.7341950 1.7865463 1.8158582 1.8244006 1.8481231 1.8769154 1.9158617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.18000 0.16000 806 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3825923 -3.3824394 -3.3799650 -3.3764502 -3.3759155 -2.0033065 -2.0032883 -2.0031919 -2.0031619 -2.0030946 -2.0030393 -2.0023192 -2.0022888 -2.0021647 -2.0021075 -1.4562650 -0.4100108 -0.3798515 -0.3727742 -0.2434288 -0.1993596 0.2213440 0.2672386 0.2940251 0.3268326 0.3314869 0.3676120 0.3832787 0.4364445 0.4498145 0.4630786 0.4662590 0.4746806 0.5697973 0.5755547 0.6288774 0.6604561 0.7888419 0.8529605 0.8637413 0.9058260 0.9248872 0.9449771 1.0109312 1.0591282 1.1095040 1.1395942 1.1452903 1.1747441 1.2036990 1.2131397 1.2507905 1.2695575 1.2901684 1.2936686 1.3334136 1.3618415 1.4073911 1.4338908 1.4617108 1.6592149 1.6913217 1.7231350 1.7974432 1.8174359 1.8418135 1.8624239 1.8899844 1.9333328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.20000 0.16000 807 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851222 -3.3829439 -3.3820945 -3.3799345 -3.3764145 -3.3759478 -2.0033100 -2.0032825 -2.0031790 -2.0031549 -2.0030624 -2.0030014 -2.0023030 -2.0022873 -2.0021546 -2.0020965 -1.4557121 -0.4120568 -0.3774412 -0.3756250 -0.2377979 -0.2007942 0.2159030 0.2565767 0.3004441 0.3306305 0.3354935 0.3651881 0.3860912 0.4315912 0.4452744 0.4588891 0.4638501 0.4741048 0.5673623 0.5725263 0.6250583 0.6506413 0.7907233 0.8525974 0.8619571 0.9082410 0.9155293 0.9419596 1.0264880 1.0687583 1.1274638 1.1506815 1.1628796 1.1803617 1.2071479 1.2199470 1.2455030 1.2774589 1.2965162 1.3040686 1.3409978 1.3721870 1.4096894 1.4213690 1.4431906 1.6592979 1.6793478 1.7240220 1.8023752 1.8172266 1.8453257 1.8817940 1.9106880 1.9531362 1.9977587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.22000 0.16000 808 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851599 -3.3832944 -3.3817531 -3.3799055 -3.3763798 -3.3759798 -2.0033240 -2.0032921 -2.0031828 -2.0031649 -2.0030415 -2.0029903 -2.0023163 -2.0022983 -2.0021456 -2.0020949 -1.4551657 -0.4136269 -0.3786764 -0.3750110 -0.2325960 -0.2019342 0.2108747 0.2462247 0.3068385 0.3342014 0.3396058 0.3629328 0.3885409 0.4267233 0.4405254 0.4545310 0.4619392 0.4740042 0.5632280 0.5698695 0.6219700 0.6389407 0.7924497 0.8485496 0.8670431 0.8958427 0.9175136 0.9473493 1.0438205 1.0801896 1.1407414 1.1623502 1.1742348 1.1909074 1.2101843 1.2218062 1.2414693 1.2793684 1.3013741 1.3183668 1.3464891 1.3821772 1.4061097 1.4223156 1.4290634 1.6449326 1.6800654 1.7290787 1.7973648 1.8204710 1.8463062 1.8976044 1.9265550 1.9634314 1.9832107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 784.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.24000 0.16000 809 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851966 -3.3836360 -3.3814204 -3.3798767 -3.3763456 -3.3760111 -2.0033306 -2.0032969 -2.0031795 -2.0031643 -2.0030281 -2.0029786 -2.0023205 -2.0022950 -2.0021420 -2.0020895 -1.4546344 -0.4147256 -0.3815906 -0.3729075 -0.2278877 -0.2027721 0.2066112 0.2364515 0.3126649 0.3372968 0.3432268 0.3616953 0.3905237 0.4220217 0.4358220 0.4501896 0.4606543 0.4742025 0.5575610 0.5674794 0.6186575 0.6258989 0.7948402 0.8469071 0.8701727 0.8878011 0.9177371 0.9585542 1.0615427 1.0933510 1.1500959 1.1745532 1.1788385 1.2001258 1.2136896 1.2212468 1.2407366 1.2782813 1.3056518 1.3273137 1.3539536 1.3810603 1.4131098 1.4230321 1.4321567 1.6268968 1.6863513 1.7352518 1.7871530 1.8255064 1.8427387 1.9027606 1.9325329 1.9678303 1.9741691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 952.824 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.26000 0.16000 810 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852320 -3.3839648 -3.3811016 -3.3798492 -3.3763126 -3.3760415 -2.0033517 -2.0033066 -2.0031809 -2.0031675 -2.0030173 -2.0029767 -2.0023303 -2.0022973 -2.0021481 -2.0020918 -1.4541264 -0.4153684 -0.3844840 -0.3710171 -0.2237221 -0.2033196 0.2033316 0.2273896 0.3176020 0.3393337 0.3456235 0.3627845 0.3919569 0.4176307 0.4313686 0.4460302 0.4600769 0.4745691 0.5509555 0.5647773 0.6108941 0.6157524 0.7980578 0.8486395 0.8671189 0.8883252 0.9189005 0.9721713 1.0784818 1.1075732 1.1574275 1.1807769 1.1840739 1.1999231 1.2107615 1.2258952 1.2440161 1.2761541 1.3101229 1.3301773 1.3548038 1.3800096 1.4243719 1.4322603 1.4476570 1.6105592 1.6937972 1.7405459 1.7768558 1.8219286 1.8370412 1.9008969 1.9321508 1.9528914 1.9885538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.16000 811 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852656 -3.3842748 -3.3808012 -3.3798234 -3.3762814 -3.3760700 -2.0033573 -2.0033208 -2.0031853 -2.0031663 -2.0029882 -2.0029658 -2.0023280 -2.0023000 -2.0021300 -2.0020753 -1.4536495 -0.4155800 -0.3873167 -0.3693729 -0.2201345 -0.2035984 0.2011518 0.2191292 0.3214232 0.3393453 0.3474010 0.3665519 0.3928415 0.4136849 0.4273228 0.4422121 0.4602552 0.4750162 0.5438299 0.5610510 0.5977707 0.6101877 0.8019077 0.8525529 0.8646137 0.8911223 0.9231839 0.9865270 1.0941077 1.1213980 1.1633791 1.1801521 1.1858639 1.1984024 1.2077939 1.2247441 1.2508051 1.2757482 1.3140362 1.3324415 1.3442147 1.3921976 1.4299391 1.4536782 1.4696299 1.5971510 1.7012157 1.7416909 1.7708140 1.8004001 1.8410057 1.8933358 1.9231943 1.9469572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.16000 812 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852964 -3.3845617 -3.3805245 -3.3797993 -3.3762533 -3.3760961 -2.0033815 -2.0033271 -2.0031833 -2.0031666 -2.0029781 -2.0029559 -2.0023420 -2.0023067 -2.0021308 -2.0020803 -1.4532107 -0.4153937 -0.3900666 -0.3679831 -0.2171541 -0.2036282 0.2000851 0.2117421 0.3239451 0.3375699 0.3493985 0.3718976 0.3932623 0.4103208 0.4237433 0.4388988 0.4611907 0.4754705 0.5364488 0.5551088 0.5864574 0.6038010 0.8058127 0.8554015 0.8685927 0.8935959 0.9307397 1.0006269 1.1074607 1.1316157 1.1673578 1.1754508 1.1821304 1.2006411 1.2058919 1.2201634 1.2539212 1.2788970 1.3075928 1.3364778 1.3453053 1.4037887 1.4396166 1.4747717 1.4970389 1.5872652 1.7060119 1.7373779 1.7670448 1.7794171 1.8450029 1.8817664 1.9049807 1.9535845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.16000 813 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853240 -3.3848188 -3.3802757 -3.3797772 -3.3762272 -3.3761201 -2.0033841 -2.0033301 -2.0031738 -2.0031700 -2.0029514 -2.0029448 -2.0023617 -2.0023411 -2.0021435 -2.0020963 -1.4528166 -0.4148486 -0.3927179 -0.3668421 -0.2148080 -0.2034170 0.2000200 0.2053146 0.3250450 0.3352012 0.3513991 0.3777302 0.3933824 0.4077491 0.4206263 0.4363140 0.4628329 0.4758655 0.5289731 0.5458887 0.5787662 0.5967877 0.8088194 0.8593003 0.8751749 0.8986689 0.9403152 1.0134881 1.1151430 1.1361283 1.1664405 1.1717681 1.1819979 1.2007455 1.2059075 1.2160758 1.2527558 1.2839490 1.2926527 1.3466375 1.3549335 1.4119977 1.4536503 1.4939856 1.5277891 1.5815227 1.7033992 1.7308164 1.7497151 1.7796096 1.8453400 1.8701395 1.8895621 1.9597507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.16000 814 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853483 -3.3850444 -3.3800581 -3.3797582 -3.3762048 -3.3761410 -2.0034052 -2.0033351 -2.0031759 -2.0031686 -2.0029390 -2.0029313 -2.0023683 -2.0023436 -2.0021424 -2.0020896 -1.4524731 -0.4139883 -0.3952599 -0.3659345 -0.2131060 -0.2029736 0.1993098 0.2013580 0.3248016 0.3329232 0.3531945 0.3831197 0.3933650 0.4063330 0.4179350 0.4347488 0.4650847 0.4761124 0.5214240 0.5342423 0.5743539 0.5897707 0.8102847 0.8670321 0.8784658 0.9096955 0.9507149 1.0235535 1.1102628 1.1428887 1.1576140 1.1740025 1.1847548 1.2000774 1.2042071 1.2146252 1.2497634 1.2752781 1.2910625 1.3578347 1.3694830 1.4189329 1.4690900 1.5099844 1.5598682 1.5804024 1.6931097 1.7122604 1.7467577 1.7832765 1.8397562 1.8567438 1.8853780 1.9613979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.16000 815 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853691 -3.3852344 -3.3798757 -3.3797424 -3.3761865 -3.3761588 -2.0034163 -2.0033586 -2.0031818 -2.0031764 -2.0029403 -2.0029252 -2.0023754 -2.0023560 -2.0021576 -2.0020883 -1.4521850 -0.4128577 -0.3976875 -0.3652386 -0.2120033 -0.2023479 0.1950193 0.2025699 0.3236721 0.3308409 0.3547143 0.3870325 0.3933267 0.4064814 0.4156526 0.4346878 0.4678227 0.4760779 0.5134886 0.5223943 0.5718349 0.5833570 0.8104577 0.8769107 0.8805873 0.9247367 0.9611412 1.0288465 1.0987929 1.1462595 1.1533324 1.1748313 1.1864208 1.1983814 1.2039092 1.2149094 1.2460926 1.2610948 1.2958320 1.3670145 1.3879149 1.4269480 1.4825912 1.5211324 1.5809508 1.5949624 1.6787450 1.6919267 1.7491103 1.7861486 1.8300273 1.8445877 1.8898199 1.9553500 1.9840034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.16000 816 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853852 -3.3853850 -3.3797305 -3.3797296 -3.3761724 -3.3761715 -2.0034171 -2.0033609 -2.0031793 -2.0031753 -2.0029213 -2.0029186 -2.0023750 -2.0023738 -2.0021546 -2.0020884 -1.4519566 -0.4115009 -0.3999973 -0.3647300 -0.2113776 -0.2016535 0.1914899 0.2042904 0.3223183 0.3288485 0.3559290 0.3889390 0.3933188 0.4079153 0.4138597 0.4368062 0.4707954 0.4755252 0.5043747 0.5127726 0.5703227 0.5780249 0.8099910 0.8778359 0.8933993 0.9397773 0.9714545 1.0281966 1.0865650 1.1375879 1.1622674 1.1725441 1.1879690 1.1967045 1.2059301 1.2155098 1.2397667 1.2515570 1.2998063 1.3734514 1.4087509 1.4370464 1.4916719 1.5262634 1.5877848 1.6256176 1.6616785 1.6786930 1.7493345 1.7895188 1.8170893 1.8357327 1.8977210 1.9419525 1.9768013 1.9980461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1052.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.52000 0.40000 0.16000 817 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3853965 -3.3797204 -3.3796239 -3.3761818 -3.3761608 -2.0033983 -2.0033621 -2.0031774 -2.0031725 -2.0029118 -2.0029105 -2.0023915 -2.0023567 -2.0021553 -2.0020865 -1.4517911 -0.4099621 -0.4021839 -0.3643857 -0.2110699 -0.2010352 0.1889503 0.2059208 0.3212241 0.3270218 0.3568137 0.3894696 0.3933388 0.4092256 0.4127814 0.4415492 0.4719879 0.4753025 0.4953237 0.5059876 0.5694129 0.5740658 0.8093917 0.8773181 0.9089478 0.9494128 0.9830959 1.0236715 1.0734067 1.1317847 1.1685158 1.1731011 1.1889950 1.1947493 1.2083233 1.2158080 1.2300183 1.2481348 1.3026451 1.3773551 1.4298768 1.4487623 1.4951383 1.5247627 1.5956707 1.6415710 1.6565409 1.6724458 1.7499673 1.7932947 1.8053438 1.8224943 1.9076024 1.9321999 1.9720226 1.9851464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.16000 818 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855606 -3.3854042 -3.3797146 -3.3795601 -3.3761883 -3.3761537 -2.0033974 -2.0033641 -2.0031793 -2.0031694 -2.0029176 -2.0029084 -2.0023921 -2.0023560 -2.0021585 -2.0020801 -1.4516909 -0.4083019 -0.4042191 -0.3641873 -0.2109429 -0.2006149 0.1874219 0.2070827 0.3205912 0.3256603 0.3573523 0.3894873 0.3933701 0.4095421 0.4125512 0.4483559 0.4674294 0.4775206 0.4896006 0.5013839 0.5689234 0.5716386 0.8089434 0.8768949 0.9246392 0.9488280 0.9968029 1.0189958 1.0602097 1.1284655 1.1713737 1.1788216 1.1883505 1.1921347 1.2094869 1.2153208 1.2225096 1.2469330 1.3043403 1.3794125 1.4469864 1.4609595 1.4935416 1.5183499 1.6035584 1.6302433 1.6698126 1.6741962 1.7573030 1.7945724 1.7980926 1.8033812 1.9179970 1.9295429 1.9655920 1.9752849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.16000 819 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855829 -3.3854068 -3.3797127 -3.3795392 -3.3761908 -3.3761515 -2.0034162 -2.0033656 -2.0031834 -2.0031764 -2.0029214 -2.0028995 -2.0023974 -2.0023588 -2.0021618 -2.0020769 -1.4516573 -0.4070183 -0.4056255 -0.3641226 -0.2109102 -0.2004666 0.1869113 0.2075032 0.3203996 0.3251433 0.3575327 0.3894494 0.3933840 0.4094915 0.4125885 0.4535745 0.4626352 0.4786165 0.4879596 0.4995985 0.5687760 0.5708135 0.8087806 0.8767404 0.9365554 0.9415665 1.0054209 1.0158208 1.0536137 1.1273033 1.1733295 1.1819168 1.1872719 1.1901548 1.2092753 1.2150172 1.2199982 1.2465760 1.3048991 1.3800122 1.4535753 1.4684281 1.4907447 1.5141607 1.6080555 1.6241881 1.6703885 1.6793754 1.7692998 1.7837073 1.7953462 1.7980742 1.9234383 1.9296058 1.9615364 1.9714868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.16000 820 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848284 -3.3848164 -3.3801771 -3.3801650 -3.3766942 -3.3756910 -2.0032474 -2.0031800 -2.0031645 -2.0031526 -2.0031490 -2.0030675 -2.0022776 -2.0022387 -2.0021717 -2.0021302 -1.4601395 -0.3998467 -0.3744376 -0.3567845 -0.2967716 -0.1822222 0.2098859 0.2960170 0.3057327 0.3108065 0.3573850 0.3632748 0.3748919 0.4558459 0.4586323 0.4917934 0.5022271 0.5036839 0.5576733 0.6119183 0.6925903 0.7110311 0.7178754 0.8344344 0.8518885 0.8958812 0.9300679 0.9566713 0.9836871 1.0002472 1.0748246 1.1220372 1.1242187 1.1544574 1.1585653 1.1820013 1.1898686 1.2197352 1.2583685 1.2698914 1.3026375 1.3626460 1.3739230 1.5071361 1.5765305 1.6009217 1.6070267 1.6229089 1.6646184 1.6790844 1.7993400 1.9112377 1.9562429 1.9758598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.16000 821 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849293 -3.3848105 -3.3801807 -3.3800632 -3.3767056 -3.3756810 -2.0032473 -2.0031873 -2.0031667 -2.0031554 -2.0031490 -2.0030682 -2.0022770 -2.0022468 -2.0021724 -2.0021310 -1.4603152 -0.4007721 -0.3702134 -0.3574427 -0.3002958 -0.1811876 0.2068800 0.2968948 0.3061163 0.3112107 0.3557804 0.3666264 0.3766011 0.4562038 0.4579221 0.4932035 0.5050923 0.5077366 0.5534844 0.6161982 0.6908588 0.7123434 0.7223074 0.8275362 0.8524556 0.8952686 0.9191816 0.9565511 0.9792796 0.9968184 1.0831622 1.1197923 1.1432740 1.1486465 1.1599501 1.1823076 1.1926006 1.2141394 1.2546467 1.2649046 1.3008699 1.3649258 1.3903398 1.4961109 1.5717663 1.5835436 1.6063042 1.6137812 1.6495850 1.6727545 1.8131282 1.9100074 1.9656042 1.9896136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.16000 822 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849944 -3.3848044 -3.3801866 -3.3799977 -3.3767125 -3.3756749 -2.0032437 -2.0031865 -2.0031701 -2.0031545 -2.0031517 -2.0030899 -2.0022618 -2.0022541 -2.0021746 -2.0021136 -1.4604218 -0.4013375 -0.3666739 -0.3586984 -0.3025431 -0.1805501 0.2050226 0.2971040 0.3062292 0.3119943 0.3547550 0.3678487 0.3784891 0.4564506 0.4574447 0.4940664 0.5065294 0.5112533 0.5501275 0.6191756 0.6882790 0.7124044 0.7280230 0.8209928 0.8544151 0.8965996 0.9112345 0.9551156 0.9738464 0.9979007 1.0921149 1.1148138 1.1428522 1.1544155 1.1689079 1.1810109 1.1925006 1.2102521 1.2521745 1.2610169 1.2993872 1.3644243 1.4088333 1.4846055 1.5618460 1.5789291 1.6008087 1.6105383 1.6421185 1.6685713 1.8231146 1.9092087 1.9724684 1.9937388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.16000 823 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850163 -3.3848020 -3.3801886 -3.3799763 -3.3767147 -3.3756731 -2.0032649 -2.0031894 -2.0031849 -2.0031587 -2.0031483 -2.0030819 -2.0022758 -2.0022426 -2.0021691 -2.0021344 -1.4604575 -0.4015275 -0.3649594 -0.3596254 -0.3033169 -0.1803348 0.2043939 0.2971305 0.3062273 0.3123576 0.3543979 0.3681232 0.3792635 0.4565476 0.4572668 0.4943480 0.5070054 0.5126424 0.5487898 0.6202576 0.6871708 0.7124763 0.7303369 0.8183477 0.8553289 0.8980177 0.9077234 0.9540196 0.9721511 0.9985145 1.0975436 1.1106291 1.1412371 1.1557028 1.1765998 1.1849326 1.1853362 1.2092586 1.2512158 1.2594973 1.2987652 1.3641447 1.4176203 1.4787277 1.5564053 1.5798436 1.5959878 1.6105068 1.6400425 1.6671750 1.8267222 1.9090300 1.9752420 1.9932682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.04000 0.18000 824 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848025 -3.3843912 -3.3806088 -3.3802018 -3.3766422 -3.3757390 -2.0032662 -2.0032101 -2.0031694 -2.0031674 -2.0031517 -2.0030686 -2.0022917 -2.0022696 -2.0021766 -2.0021312 -1.4593252 -0.3961929 -0.3878106 -0.3570804 -0.2819675 -0.1872961 0.2232453 0.2861731 0.3076539 0.3124753 0.3431227 0.3642688 0.3724533 0.4536921 0.4615560 0.4852580 0.4885002 0.4933496 0.5701755 0.5955256 0.6828167 0.6949070 0.7326453 0.8386261 0.8639040 0.9077447 0.9559982 0.9742858 0.9770629 1.0258382 1.0586674 1.0817062 1.1190676 1.1361331 1.1654659 1.1756915 1.2088631 1.2389068 1.2715419 1.2822231 1.3001121 1.3397682 1.3686190 1.5182580 1.5910179 1.6101808 1.6531862 1.6733891 1.6989160 1.7237528 1.7707608 1.8881454 1.9159438 1.9425429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.06000 0.18000 825 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848281 -3.3841544 -3.3808489 -3.3801816 -3.3766177 -3.3757613 -2.0032726 -2.0032298 -2.0031749 -2.0031702 -2.0031465 -2.0030732 -2.0023100 -2.0022898 -2.0021650 -2.0021327 -1.4589482 -0.3955195 -0.3909994 -0.3582401 -0.2761441 -0.1893162 0.2281547 0.2817574 0.3092289 0.3141064 0.3333948 0.3671454 0.3723038 0.4526315 0.4620344 0.4823564 0.4836080 0.4896909 0.5729343 0.5903504 0.6743441 0.6899514 0.7432442 0.8420948 0.8660241 0.9100608 0.9564205 0.9718889 0.9930920 1.0260179 1.0532165 1.0848969 1.1117450 1.1308138 1.1659802 1.1801556 1.2199228 1.2443975 1.2759383 1.2854700 1.2951691 1.3378638 1.3735544 1.5140043 1.5799036 1.6185704 1.6699015 1.6993134 1.7055075 1.7407487 1.7773268 1.8674666 1.8969486 1.9475552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.08000 0.18000 826 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848573 -3.3838877 -3.3811183 -3.3801579 -3.3765905 -3.3757864 -2.0032645 -2.0032390 -2.0031872 -2.0031549 -2.0031467 -2.0030655 -2.0023134 -2.0022717 -2.0021620 -2.0021232 -1.4585250 -0.3980801 -0.3904948 -0.3598466 -0.2700235 -0.1914564 0.2322404 0.2780458 0.3110754 0.3156417 0.3236307 0.3702032 0.3720528 0.4511359 0.4619287 0.4790564 0.4792363 0.4859782 0.5747082 0.5859086 0.6650971 0.6852560 0.7541227 0.8473569 0.8665239 0.9090411 0.9524020 0.9754671 1.0032958 1.0253608 1.0532126 1.0916041 1.0972803 1.1409482 1.1673142 1.1849070 1.2303890 1.2508937 1.2788922 1.2850590 1.2957102 1.3391080 1.3796479 1.5060832 1.5617457 1.6276422 1.6875628 1.7060702 1.7353852 1.7555623 1.7886898 1.8457083 1.8824292 1.9434150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.10000 0.18000 827 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848900 -3.3835968 -3.3814138 -3.3801329 -3.3765606 -3.3758140 -2.0032782 -2.0032505 -2.0031920 -2.0031563 -2.0031424 -2.0030787 -2.0023243 -2.0022623 -2.0021699 -2.0021170 -1.4580628 -0.4017350 -0.3884091 -0.3618202 -0.2637539 -0.1936351 0.2342580 0.2763086 0.3089911 0.3151374 0.3203167 0.3714389 0.3734509 0.4489813 0.4609688 0.4750560 0.4759788 0.4823744 0.5754035 0.5824286 0.6559216 0.6805273 0.7643731 0.8525846 0.8674781 0.9039083 0.9486150 0.9784271 1.0001603 1.0370851 1.0535079 1.0865885 1.1043272 1.1558510 1.1694444 1.1892017 1.2397599 1.2573021 1.2771727 1.2843962 1.3016119 1.3420183 1.3863632 1.4948172 1.5401710 1.6350353 1.6937661 1.7275869 1.7624633 1.7678120 1.8003855 1.8279197 1.8734625 1.9317644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.12000 0.18000 828 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849239 -3.3832843 -3.3817307 -3.3801061 -3.3765286 -3.3758436 -2.0032877 -2.0032660 -2.0031829 -2.0031614 -2.0031225 -2.0030738 -2.0023102 -2.0022534 -2.0021717 -2.0021057 -1.4575691 -0.4052316 -0.3859899 -0.3640895 -0.2574648 -0.1957696 0.2332820 0.2771727 0.2993961 0.3175438 0.3226686 0.3704849 0.3767005 0.4460071 0.4589858 0.4716397 0.4727055 0.4791085 0.5749289 0.5800383 0.6473098 0.6755355 0.7731356 0.8546552 0.8718628 0.8961479 0.9466551 0.9760452 0.9947378 1.0422539 1.0627102 1.0943365 1.1131024 1.1693141 1.1759598 1.1936848 1.2484081 1.2609853 1.2758622 1.2857920 1.3094894 1.3461457 1.3937641 1.4805235 1.5172337 1.6414468 1.6962478 1.7536874 1.7611775 1.7921373 1.8127755 1.8221511 1.8716267 1.9202273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1038.358 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.14000 0.18000 829 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849600 -3.3829565 -3.3820649 -3.3800775 -3.3764954 -3.3758745 -2.0032950 -2.0032796 -2.0031908 -2.0031643 -2.0031071 -2.0030565 -2.0023174 -2.0022602 -2.0021699 -2.0021049 -1.4570521 -0.4083620 -0.3834597 -0.3665916 -0.2512712 -0.1977831 0.2296979 0.2780493 0.2916747 0.3207038 0.3258289 0.3690679 0.3799450 0.4422199 0.4560100 0.4684948 0.4695444 0.4764729 0.5734608 0.5783969 0.6396521 0.6698849 0.7796465 0.8545787 0.8749906 0.8924934 0.9434225 0.9677810 0.9928375 1.0442455 1.0811048 1.1093626 1.1226974 1.1731422 1.1911755 1.1984654 1.2554483 1.2608714 1.2801679 1.2873619 1.3180750 1.3516367 1.4014669 1.4635602 1.4945945 1.6469858 1.6988647 1.7434918 1.7766206 1.8164504 1.8197905 1.8343395 1.8733453 1.9171630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.16000 0.18000 830 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849968 -3.3826176 -3.3824105 -3.3800482 -3.3764608 -3.3759062 -2.0033034 -2.0032864 -2.0031912 -2.0031630 -2.0030898 -2.0030526 -2.0023178 -2.0022679 -2.0021700 -2.0021018 -1.4565203 -0.4110546 -0.3809196 -0.3692701 -0.2452782 -0.1996076 0.2246888 0.2719063 0.2926404 0.3241297 0.3294215 0.3672288 0.3830922 0.4378129 0.4522390 0.4651436 0.4666161 0.4747153 0.5713361 0.5768117 0.6332766 0.6630493 0.7836708 0.8549451 0.8697490 0.8999346 0.9350352 0.9572673 0.9991063 1.0502478 1.0996441 1.1253499 1.1357055 1.1761158 1.1998730 1.2074693 1.2510716 1.2707763 1.2858711 1.2906490 1.3269285 1.3590517 1.4091510 1.4454909 1.4730920 1.6518730 1.6992932 1.7251262 1.7920265 1.8188978 1.8399043 1.8550920 1.8749060 1.9272372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.18000 0.18000 831 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850344 -3.3827612 -3.3822736 -3.3800181 -3.3764256 -3.3759384 -2.0033063 -2.0032897 -2.0031839 -2.0031603 -2.0030735 -2.0030140 -2.0023048 -2.0022718 -2.0021562 -2.0020970 -1.4559822 -0.4132741 -0.3784488 -0.3720710 -0.2395802 -0.2011895 0.2192592 0.2620728 0.2982088 0.3276552 0.3333389 0.3650888 0.3860340 0.4330591 0.4479190 0.4614115 0.4640525 0.4737922 0.5684319 0.5749509 0.6283219 0.6545305 0.7859388 0.8548214 0.8651960 0.9095728 0.9226567 0.9508955 1.0111891 1.0591507 1.1150577 1.1405620 1.1529717 1.1792196 1.2038333 1.2166587 1.2448248 1.2795177 1.2913734 1.2986005 1.3351808 1.3684967 1.4163360 1.4297262 1.4531186 1.6557064 1.6887414 1.7189682 1.8031508 1.8149325 1.8502208 1.8754343 1.8873632 1.9423801 1.9994967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.20000 0.18000 832 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850717 -3.3831130 -3.3819296 -3.3799883 -3.3763904 -3.3759707 -2.0033159 -2.0032900 -2.0031793 -2.0031646 -2.0030415 -2.0029965 -2.0023044 -2.0022913 -2.0021482 -2.0020919 -1.4554463 -0.4150042 -0.3761861 -0.3748746 -0.2342593 -0.2024946 0.2140559 0.2519403 0.3044796 0.3311246 0.3374141 0.3629249 0.3886448 0.4282122 0.4432891 0.4574054 0.4619653 0.4734672 0.5644251 0.5728008 0.6245595 0.6441129 0.7877870 0.8513338 0.8669713 0.9036468 0.9234539 0.9502127 1.0264436 1.0702339 1.1263903 1.1561757 1.1704272 1.1830883 1.2074677 1.2205786 1.2392844 1.2822781 1.2957657 1.3117769 1.3420169 1.3791521 1.4161895 1.4268645 1.4364700 1.6544586 1.6754307 1.7224603 1.8060282 1.8134895 1.8493502 1.8927067 1.9043902 1.9523319 1.9869524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.22000 0.18000 833 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851085 -3.3834595 -3.3815917 -3.3799590 -3.3763558 -3.3760023 -2.0033264 -2.0032945 -2.0031778 -2.0031617 -2.0030289 -2.0029815 -2.0023019 -2.0022919 -2.0021417 -2.0020886 -1.4549211 -0.4162424 -0.3779620 -0.3738629 -0.2293823 -0.2035102 0.2094882 0.2421813 0.3104690 0.3343122 0.3412642 0.3613038 0.3908009 0.4234747 0.4385898 0.4533105 0.4604895 0.4735225 0.5592344 0.5703609 0.6213222 0.6320487 0.7902642 0.8480865 0.8707048 0.8925883 0.9268084 0.9576134 1.0432661 1.0830840 1.1353470 1.1704329 1.1798974 1.1922777 1.2113782 1.2184933 1.2363707 1.2819884 1.2992244 1.3218488 1.3497044 1.3844267 1.4159702 1.4288171 1.4354476 1.6406500 1.6750863 1.7280105 1.7952557 1.8224763 1.8413756 1.8988645 1.9170198 1.9606299 1.9779083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 919.374 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.24000 0.18000 834 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851445 -3.3837951 -3.3812653 -3.3799307 -3.3763220 -3.3760332 -2.0033423 -2.0033003 -2.0031741 -2.0031616 -2.0030167 -2.0029776 -2.0023081 -2.0022946 -2.0021421 -2.0020839 -1.4544148 -0.4169975 -0.3808964 -0.3719221 -0.2249984 -0.2042455 0.2058156 0.2330242 0.3157497 0.3368120 0.3442327 0.3612535 0.3923982 0.4190119 0.4340361 0.4493037 0.4597276 0.4738024 0.5530723 0.5674504 0.6172562 0.6195178 0.7937280 0.8474809 0.8702882 0.8890097 0.9268763 0.9707158 1.0603648 1.0972442 1.1430783 1.1812411 1.1817672 1.1989142 1.2117186 1.2209463 1.2349047 1.2801418 1.3026631 1.3254808 1.3569283 1.3793984 1.4291208 1.4335949 1.4473463 1.6236898 1.6805765 1.7335288 1.7835906 1.8233674 1.8313575 1.8959647 1.9260445 1.9570198 1.9831002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 622.979 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.26000 0.18000 835 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851789 -3.3841152 -3.3809549 -3.3799042 -3.3762903 -3.3760627 -2.0033528 -2.0033107 -2.0031807 -2.0031660 -2.0030047 -2.0029651 -2.0023278 -2.0022957 -2.0021456 -2.0020827 -1.4539351 -0.4172881 -0.3838271 -0.3702118 -0.2211411 -0.2047249 0.2031885 0.2245957 0.3200580 0.3378957 0.3461361 0.3636485 0.3933967 0.4149675 0.4298007 0.4455472 0.4597382 0.4741999 0.5462558 0.5636530 0.6056316 0.6136104 0.7980739 0.8498777 0.8660042 0.8926620 0.9273038 0.9855780 1.0769463 1.1117358 1.1499293 1.1801840 1.1854195 1.1985967 1.2082181 1.2260353 1.2377905 1.2784895 1.3069993 1.3276377 1.3482430 1.3869746 1.4383546 1.4521787 1.4656371 1.6085892 1.6875822 1.7371219 1.7733847 1.7986251 1.8393534 1.8877937 1.9307524 1.9449093 1.9989460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.18000 836 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3844141 -3.3806656 -3.3798793 -3.3762604 -3.3760902 -2.0033672 -2.0033245 -2.0031848 -2.0031661 -2.0029828 -2.0029660 -2.0023295 -2.0023003 -2.0021296 -2.0020752 -1.4534892 -0.4171423 -0.3867204 -0.3687532 -0.2178356 -0.2049746 0.2016613 0.2169829 0.3231922 0.3371619 0.3478422 0.3679868 0.3938574 0.4114759 0.4260012 0.4422044 0.4605257 0.4746324 0.5390700 0.5581855 0.5940524 0.6078541 0.8029529 0.8534336 0.8650004 0.8974492 0.9301997 1.0003728 1.0924951 1.1246134 1.1552818 1.1742555 1.1813224 1.2007551 1.2067306 1.2228186 1.2448331 1.2789708 1.3100725 1.3287945 1.3393247 1.4011021 1.4459035 1.4732103 1.4908607 1.5967228 1.6947273 1.7357837 1.7650394 1.7747729 1.8455254 1.8772029 1.9159332 1.9518613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.30000 0.18000 837 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852403 -3.3846869 -3.3804024 -3.3798560 -3.3762341 -3.3761156 -2.0033812 -2.0033461 -2.0031857 -2.0031729 -2.0029534 -2.0029462 -2.0023457 -2.0023133 -2.0021509 -2.0020874 -1.4530838 -0.4165951 -0.3895567 -0.3675462 -0.2151160 -0.2050021 0.2011814 0.2102614 0.3249591 0.3353828 0.3496447 0.3731797 0.3939224 0.4086895 0.4226615 0.4394597 0.4620364 0.4750236 0.5317218 0.5501941 0.5852420 0.6011373 0.8076390 0.8559492 0.8703122 0.9019855 0.9363103 1.0138558 1.1057244 1.1323037 1.1575142 1.1669864 1.1776565 1.2022690 1.2065173 1.2184774 1.2473571 1.2824933 1.3008402 1.3334977 1.3444752 1.4141540 1.4547267 1.4926083 1.5207798 1.5888100 1.6993930 1.7289077 1.7434537 1.7719456 1.8465530 1.8696402 1.8982346 1.9601629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.18000 838 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852664 -3.3849283 -3.3801690 -3.3798352 -3.3762096 -3.3761381 -2.0034025 -2.0033434 -2.0031796 -2.0031697 -2.0029435 -2.0029359 -2.0023658 -2.0023416 -2.0021573 -2.0020912 -1.4527249 -0.4156881 -0.3923223 -0.3665774 -0.2130347 -0.2047821 0.2014792 0.2046183 0.3252614 0.3334792 0.3513461 0.3783315 0.3937849 0.4068616 0.4197712 0.4375611 0.4641482 0.4752914 0.5243077 0.5398674 0.5795252 0.5939988 0.8110824 0.8606771 0.8772267 0.9081921 0.9449862 1.0243698 1.1116857 1.1350797 1.1548342 1.1630558 1.1795458 1.2022060 1.2058296 1.2156858 1.2460688 1.2849632 1.2882531 1.3443058 1.3557725 1.4241152 1.4654513 1.5090767 1.5526599 1.5855124 1.6965511 1.7117644 1.7339209 1.7753716 1.8406602 1.8636793 1.8874918 1.9635459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1057.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.34000 0.18000 839 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852887 -3.3851366 -3.3799684 -3.3798178 -3.3761889 -3.3761571 -2.0034066 -2.0033482 -2.0031796 -2.0031703 -2.0029416 -2.0029289 -2.0023723 -2.0023522 -2.0021585 -2.0020892 -1.4524176 -0.4144661 -0.3950068 -0.3658261 -0.2116321 -0.2042862 0.1991961 0.2032216 0.3243872 0.3317580 0.3528402 0.3826226 0.3935903 0.4062934 0.4172895 0.4368381 0.4667208 0.4753211 0.5167617 0.5287007 0.5760214 0.5870876 0.8127547 0.8694762 0.8816135 0.9181594 0.9551715 1.0297281 1.1059067 1.1423797 1.1462629 1.1659247 1.1821790 1.2008564 1.2040303 1.2149602 1.2436138 1.2704031 1.2930485 1.3562319 1.3715071 1.4313749 1.4765689 1.5209059 1.5807458 1.5910507 1.6837019 1.6933654 1.7369180 1.7791085 1.8340342 1.8507277 1.8887390 1.9608488 1.9979482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.18000 840 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853071 -3.3853069 -3.3798037 -3.3798033 -3.3761728 -3.3761720 -2.0034116 -2.0033509 -2.0031792 -2.0031715 -2.0029289 -2.0029231 -2.0023708 -2.0023544 -2.0021563 -2.0020882 -1.4521664 -0.4129761 -0.3976021 -0.3652669 -0.2108457 -0.2035763 0.1953891 0.2047354 0.3230277 0.3300620 0.3540906 0.3853905 0.3934306 0.4070623 0.4152159 0.4377688 0.4694930 0.4749669 0.5087712 0.5185321 0.5738266 0.5809949 0.8130942 0.8810820 0.8840821 0.9304422 0.9662115 1.0283180 1.0957463 1.1371178 1.1539648 1.1678465 1.1822608 1.1988499 1.2044863 1.2152691 1.2404786 1.2575410 1.2974114 1.3670416 1.3906777 1.4377062 1.4852255 1.5265703 1.5882212 1.6196109 1.6655368 1.6829192 1.7412773 1.7828970 1.8270532 1.8380352 1.8942151 1.9500923 1.9819844 1.9980886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.18000 841 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853209 -3.3797923 -3.3796782 -3.3761844 -3.3761587 -2.0033908 -2.0033596 -2.0031782 -2.0031699 -2.0029247 -2.0029136 -2.0023908 -2.0023639 -2.0021593 -2.0020793 -1.4519748 -0.4112678 -0.4000979 -0.3648743 -0.2104898 -0.2028286 0.1924585 0.2064149 0.3217867 0.3283372 0.3550664 0.3866604 0.3933306 0.4085088 0.4136078 0.4408178 0.4712317 0.4746974 0.5005668 0.5106613 0.5724322 0.5761516 0.8128201 0.8833476 0.8968792 0.9409154 0.9781094 1.0217897 1.0834202 1.1325658 1.1636714 1.1683413 1.1821672 1.1965344 1.2063405 1.2154054 1.2351276 1.2489357 1.3006976 1.3755929 1.4116535 1.4446599 1.4891708 1.5253781 1.5938056 1.6430915 1.6556555 1.6772558 1.7455723 1.7872348 1.8169033 1.8288317 1.9003139 1.9348642 1.9712552 1.9874828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.40000 0.18000 842 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855261 -3.3853307 -3.3797849 -3.3795933 -3.3761929 -3.3761504 -2.0034132 -2.0033620 -2.0031851 -2.0031756 -2.0029253 -2.0029212 -2.0023953 -2.0023633 -2.0021615 -2.0020859 -1.4518456 -0.4094025 -0.4024667 -0.3646266 -0.2103642 -0.2022297 0.1904941 0.2078109 0.3209613 0.3268157 0.3557375 0.3870578 0.3932831 0.4096350 0.4125911 0.4459724 0.4685874 0.4765293 0.4941021 0.5050839 0.5715668 0.5728393 0.8124280 0.8833664 0.9124392 0.9447016 0.9909183 1.0147269 1.0696567 1.1297979 1.1703917 1.1719254 1.1821269 1.1936990 1.2078838 1.2145080 1.2274325 1.2455600 1.3028299 1.3814632 1.4316128 1.4530846 1.4875856 1.5185229 1.5984616 1.6376560 1.6703831 1.6781580 1.7536566 1.7913341 1.8064469 1.8163875 1.9064122 1.9249102 1.9607357 1.9793019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.42000 0.18000 843 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855699 -3.3853356 -3.3797811 -3.3795502 -3.3761970 -3.3761456 -2.0034112 -2.0033632 -2.0031792 -2.0031734 -2.0029272 -2.0029132 -2.0023964 -2.0023575 -2.0021628 -2.0020803 -1.4517805 -0.4075652 -0.4045488 -0.3645069 -0.2103331 -0.2019018 0.1895106 0.2086019 0.3205932 0.3258890 0.3560801 0.3871298 0.3932683 0.4100489 0.4122267 0.4519797 0.4633914 0.4782113 0.4910203 0.5019124 0.5709212 0.5713991 0.8121793 0.8832843 0.9273693 0.9395437 1.0019252 1.0102116 1.0589019 1.1279723 1.1746179 1.1771165 1.1820195 1.1905294 1.2081521 1.2141497 1.2224628 1.2444966 1.3039429 1.3843656 1.4447378 1.4631129 1.4814465 1.5112459 1.6009820 1.6331190 1.6735033 1.6859323 1.7694536 1.7916190 1.7942056 1.8062234 1.9100222 1.9237064 1.9518830 1.9747049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1137.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.86000 0.18000 844 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847701 -3.3847530 -3.3802423 -3.3802263 -3.3766800 -3.3757043 -2.0032308 -2.0031827 -2.0031665 -2.0031628 -2.0031499 -2.0030654 -2.0022761 -2.0022449 -2.0021727 -2.0021253 -1.4599162 -0.3990355 -0.3788217 -0.3564604 -0.2920045 -0.1839238 0.2140709 0.2932907 0.3061352 0.3107559 0.3582372 0.3593377 0.3736886 0.4551723 0.4598389 0.4899981 0.4981573 0.5002411 0.5622076 0.6069832 0.6903837 0.7066648 0.7187024 0.8368980 0.8539111 0.9007921 0.9445341 0.9546421 0.9846987 1.0078347 1.0685989 1.1111191 1.1149760 1.1583683 1.1594092 1.1776444 1.1915989 1.2273695 1.2625580 1.2744642 1.3046243 1.3571608 1.3660047 1.5114311 1.5803187 1.6164635 1.6182518 1.6316458 1.6834301 1.6880758 1.7834728 1.9085553 1.9402264 1.9588533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.18000 845 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848889 -3.3847472 -3.3802459 -3.3801056 -3.3766932 -3.3756921 -2.0032473 -2.0031832 -2.0031673 -2.0031538 -2.0031518 -2.0030686 -2.0022803 -2.0022387 -2.0021729 -2.0021289 -1.4601202 -0.4001108 -0.3743585 -0.3571542 -0.2957964 -0.1827038 0.2106288 0.2950332 0.3058960 0.3111081 0.3574540 0.3622348 0.3755691 0.4557777 0.4589464 0.4916810 0.5014001 0.5042348 0.5576271 0.6125089 0.6877232 0.7088975 0.7216292 0.8337766 0.8515902 0.8995913 0.9314834 0.9548405 0.9811169 1.0046153 1.0751187 1.1113157 1.1337970 1.1512222 1.1613732 1.1789448 1.1918605 1.2212623 1.2593736 1.2700001 1.3035635 1.3576419 1.3822598 1.5008292 1.5757058 1.5948316 1.6196492 1.6228309 1.6668932 1.6816372 1.7963853 1.9059290 1.9512522 1.9754216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.18000 846 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849749 -3.3847381 -3.3802531 -3.3800188 -3.3767022 -3.3756839 -2.0032325 -2.0031863 -2.0031715 -2.0031567 -2.0031441 -2.0030838 -2.0022613 -2.0022542 -2.0021755 -2.0021177 -1.4602581 -0.4008487 -0.3703333 -0.3584921 -0.2984779 -0.1818627 0.2082437 0.2957941 0.3056822 0.3119671 0.3561047 0.3640211 0.3778252 0.4563458 0.4581608 0.4928385 0.5032755 0.5081382 0.5535137 0.6170782 0.6834122 0.7094504 0.7275030 0.8277312 0.8535380 0.9006232 0.9207714 0.9539988 0.9748326 1.0060416 1.0833379 1.1080276 1.1435492 1.1523174 1.1647688 1.1765124 1.1937657 1.2159200 1.2572259 1.2659808 1.3023187 1.3565161 1.4025095 1.4886564 1.5678621 1.5841406 1.6090012 1.6243086 1.6571070 1.6766505 1.8078987 1.9031174 1.9601948 1.9846212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.18000 847 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850183 -3.3847334 -3.3802575 -3.3799755 -3.3767071 -3.3756800 -2.0032503 -2.0031929 -2.0031822 -2.0031657 -2.0031513 -2.0030897 -2.0022701 -2.0022592 -2.0021785 -2.0021300 -1.4603277 -0.4012234 -0.3674333 -0.3599924 -0.2998692 -0.1814340 0.2070244 0.2960476 0.3055393 0.3126157 0.3553936 0.3646254 0.3792782 0.4568936 0.4574987 0.4934178 0.5041961 0.5105745 0.5509467 0.6197685 0.6804392 0.7098135 0.7313912 0.8233664 0.8556890 0.9035574 0.9129265 0.9524372 0.9716447 1.0073696 1.0916020 1.1026826 1.1396842 1.1589498 1.1718202 1.1784046 1.1887565 1.2132712 1.2561597 1.2634257 1.3013977 1.3557938 1.4181043 1.4786732 1.5582866 1.5852713 1.5993153 1.6253909 1.6530628 1.6737688 1.8146637 1.9016583 1.9649144 1.9867227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.04000 0.20000 848 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847363 -3.3842849 -3.3807183 -3.3802713 -3.3766228 -3.3757571 -2.0032767 -2.0032240 -2.0031770 -2.0031709 -2.0031597 -2.0030752 -2.0023220 -2.0022866 -2.0021852 -2.0021318 -1.4590396 -0.3961832 -0.3911263 -0.3566318 -0.2769080 -0.1894243 0.2278479 0.2822479 0.3091268 0.3127066 0.3373181 0.3668402 0.3706225 0.4524026 0.4626975 0.4827498 0.4849982 0.4896919 0.5750836 0.5893750 0.6814303 0.6894811 0.7372086 0.8370937 0.8672764 0.9105810 0.9567715 0.9721478 0.9937213 1.0248131 1.0574339 1.0810270 1.1132321 1.1300116 1.1674656 1.1757039 1.2169795 1.2459642 1.2742246 1.2837940 1.2975309 1.3404944 1.3662760 1.5182561 1.5943067 1.6152147 1.6621754 1.6856993 1.7003185 1.7391705 1.7768568 1.8788260 1.8994517 1.9362448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.06000 0.20000 849 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847643 -3.3840333 -3.3809735 -3.3802500 -3.3765966 -3.3757812 -2.0032924 -2.0032366 -2.0031796 -2.0031722 -2.0031631 -2.0030864 -2.0023343 -2.0022964 -2.0021761 -2.0021374 -1.4586506 -0.3985122 -0.3911105 -0.3577400 -0.2711359 -0.1915167 0.2322235 0.2782920 0.3106215 0.3143642 0.3279810 0.3698038 0.3703288 0.4510862 0.4628485 0.4796936 0.4804136 0.4862067 0.5775849 0.5845777 0.6730680 0.6845368 0.7479809 0.8421606 0.8674818 0.9102160 0.9587021 0.9693703 1.0079315 1.0236896 1.0541431 1.0866847 1.1025937 1.1311585 1.1682582 1.1805039 1.2288448 1.2511686 1.2775448 1.2843462 1.2948043 1.3394784 1.3732870 1.5124047 1.5790149 1.6220001 1.6775884 1.6992339 1.7189788 1.7534834 1.7892813 1.8603474 1.8823505 1.9412431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.08000 0.20000 850 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847946 -3.3837531 -3.3812558 -3.3802251 -3.3765679 -3.3758074 -2.0032869 -2.0032454 -2.0031916 -2.0031579 -2.0031502 -2.0030760 -2.0023292 -2.0022722 -2.0021758 -2.0021232 -1.4582202 -0.4022210 -0.3892284 -0.3592960 -0.2651204 -0.1936871 0.2350834 0.2756812 0.3114135 0.3150223 0.3206733 0.3697605 0.3731154 0.4492496 0.4622313 0.4762770 0.4764685 0.4827805 0.5781323 0.5815845 0.6636978 0.6801416 0.7583740 0.8498952 0.8658314 0.9064076 0.9537060 0.9760207 1.0061697 1.0322286 1.0564393 1.0875029 1.0944872 1.1454480 1.1701090 1.1854922 1.2401979 1.2563838 1.2773455 1.2838620 1.2981493 1.3409821 1.3816545 1.5028566 1.5567915 1.6297754 1.6883747 1.7137082 1.7474372 1.7639384 1.8025230 1.8433589 1.8712431 1.9380322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1038.358 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.10000 0.20000 851 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834506 -3.3815623 -3.3801983 -3.3765370 -3.3758359 -2.0032828 -2.0032558 -2.0031933 -2.0031544 -2.0031364 -2.0030687 -2.0022989 -2.0022655 -2.0021625 -2.0021154 -1.4577558 -0.4058607 -0.3869150 -0.3612225 -0.2590049 -0.1958538 0.2352300 0.2754441 0.3047863 0.3160731 0.3212243 0.3690217 0.3764120 0.4466760 0.4606219 0.4727906 0.4731773 0.4795481 0.5759257 0.5812502 0.6543969 0.6757110 0.7674042 0.8585670 0.8644016 0.8995045 0.9502258 0.9804455 0.9983215 1.0405368 1.0604211 1.0862983 1.1032980 1.1626207 1.1730524 1.1900437 1.2506741 1.2598058 1.2753520 1.2851874 1.3045445 1.3440532 1.3908448 1.4901157 1.5323652 1.6358986 1.6932082 1.7373575 1.7620303 1.7790028 1.8129505 1.8330685 1.8684344 1.9294225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.12000 0.20000 852 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848626 -3.3831296 -3.3818886 -3.3801706 -3.3765042 -3.3758666 -2.0032995 -2.0032723 -2.0031893 -2.0031604 -2.0031185 -2.0030528 -2.0023009 -2.0022573 -2.0021656 -2.0021088 -1.4572649 -0.4091617 -0.3844461 -0.3634503 -0.2529164 -0.1979360 0.2324994 0.2767105 0.2963951 0.3186846 0.3240861 0.3679140 0.3797264 0.4432664 0.4579960 0.4698332 0.4699373 0.4767266 0.5734631 0.5809927 0.6457400 0.6708526 0.7742946 0.8589097 0.8720680 0.8918588 0.9482858 0.9779272 0.9920794 1.0403892 1.0733253 1.0968598 1.1143247 1.1730645 1.1828279 1.1946704 1.2572229 1.2612735 1.2776624 1.2867328 1.3124383 1.3485317 1.4005740 1.4745625 1.5078376 1.6406355 1.6972102 1.7508789 1.7615536 1.8053654 1.8231652 1.8310893 1.8720005 1.9229682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.14000 0.20000 853 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848992 -3.3827958 -3.3822290 -3.3801415 -3.3764704 -3.3758978 -2.0032987 -2.0032842 -2.0031876 -2.0031640 -2.0030968 -2.0030526 -2.0023152 -2.0022633 -2.0021693 -2.0021024 -1.4567556 -0.4120334 -0.3819342 -0.3659189 -0.2469676 -0.1998615 0.2279157 0.2745140 0.2932245 0.3216939 0.3275174 0.3664149 0.3829713 0.4391257 0.4545415 0.4668383 0.4669760 0.4745964 0.5711614 0.5801199 0.6381674 0.6650663 0.7787211 0.8572590 0.8755044 0.8928176 0.9431949 0.9700577 0.9913283 1.0437474 1.0887702 1.1108706 1.1287013 1.1762142 1.1956678 1.2014570 1.2514456 1.2718221 1.2820877 1.2888387 1.3211707 1.3548843 1.4107223 1.4570889 1.4846326 1.6445213 1.7012830 1.7323417 1.7798977 1.8231795 1.8345908 1.8424785 1.8743145 1.9253487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.16000 0.20000 854 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849360 -3.3825778 -3.3824537 -3.3801115 -3.3764355 -3.3759300 -2.0033066 -2.0032892 -2.0031914 -2.0031623 -2.0030806 -2.0030300 -2.0023171 -2.0022711 -2.0021653 -2.0020981 -1.4562363 -0.4144305 -0.3794602 -0.3685727 -0.2412588 -0.2015697 0.2226000 0.2666725 0.2967814 0.3249161 0.3312961 0.3645928 0.3860439 0.4345103 0.4504899 0.4636411 0.4641975 0.4733136 0.5685739 0.5786315 0.6319937 0.6578129 0.7811783 0.8563149 0.8705654 0.9046208 0.9319970 0.9630687 0.9980579 1.0513073 1.1018100 1.1280527 1.1450488 1.1788654 1.2009763 1.2119211 1.2445823 1.2808149 1.2870260 1.2943759 1.3299972 1.3635615 1.4208732 1.4401183 1.4632726 1.6479128 1.7013376 1.7157307 1.7929535 1.8214005 1.8527466 1.8622971 1.8771979 1.9345821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.18000 0.20000 855 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849735 -3.3829295 -3.3821089 -3.3800815 -3.3764002 -3.3759623 -2.0033101 -2.0032871 -2.0031835 -2.0031599 -2.0030448 -2.0029963 -2.0023011 -2.0022693 -2.0021483 -2.0020875 -1.4557152 -0.4163281 -0.3770965 -0.3713597 -0.2358769 -0.2030193 0.2173082 0.2571784 0.3025049 0.3282124 0.3352646 0.3626294 0.3888198 0.4296985 0.4460501 0.4600411 0.4619207 0.4727388 0.5651814 0.5765930 0.6272688 0.6487240 0.7829093 0.8541666 0.8685746 0.9101498 0.9254527 0.9590722 1.0101324 1.0614927 1.1119882 1.1472691 1.1616271 1.1811235 1.2050038 1.2187951 1.2378867 1.2838711 1.2911148 1.3060064 1.3380498 1.3743400 1.4267588 1.4314686 1.4447354 1.6506133 1.6853526 1.7161166 1.8031977 1.8146387 1.8562985 1.8781986 1.8918680 1.9422904 1.9896601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.20000 0.20000 856 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850109 -3.3832792 -3.3817674 -3.3800517 -3.3763653 -3.3759944 -2.0033201 -2.0032937 -2.0031789 -2.0031649 -2.0030330 -2.0029873 -2.0023010 -2.0022751 -2.0021456 -2.0020841 -1.4552005 -0.4177174 -0.3750305 -0.3741078 -0.2308916 -0.2041911 0.2125134 0.2476395 0.3084320 0.3313918 0.3391624 0.3609146 0.3911608 0.4249233 0.4414327 0.4562407 0.4602495 0.4726406 0.5606716 0.5740515 0.6236239 0.6378426 0.7851394 0.8505819 0.8708019 0.8992447 0.9334427 0.9600918 1.0252528 1.0735882 1.1207418 1.1649673 1.1770948 1.1833086 1.2084193 1.2186170 1.2334403 1.2843994 1.2938620 1.3164117 1.3459701 1.3839223 1.4209237 1.4334982 1.4416769 1.6491452 1.6707226 1.7210889 1.8022885 1.8147682 1.8460560 1.8885335 1.9049764 1.9519258 1.9822576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.22000 0.20000 857 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3836203 -3.3814341 -3.3800227 -3.3763308 -3.3760258 -2.0033279 -2.0032973 -2.0031740 -2.0031613 -2.0030179 -2.0029803 -2.0022926 -2.0022779 -2.0021413 -2.0020801 -1.4547004 -0.4186000 -0.3772669 -0.3728208 -0.2263530 -0.2050896 0.2085162 0.2385189 0.3138898 0.3341268 0.3425156 0.3601885 0.3929459 0.4203805 0.4368487 0.4524417 0.4593003 0.4728337 0.5550778 0.5709544 0.6202930 0.6257081 0.7884847 0.8481307 0.8728980 0.8908346 0.9366277 0.9696855 1.0419553 1.0870283 1.1289106 1.1780464 1.1817116 1.1933430 1.2124309 1.2132961 1.2316069 1.2833446 1.2962422 1.3210819 1.3553225 1.3821295 1.4269587 1.4377832 1.4521525 1.6365039 1.6694890 1.7262409 1.7908642 1.8193007 1.8304324 1.8881716 1.9176071 1.9583723 1.9814596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.24000 0.20000 858 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850819 -3.3839491 -3.3811151 -3.3799950 -3.3762983 -3.3760559 -2.0033448 -2.0033040 -2.0031741 -2.0031608 -2.0030098 -2.0029772 -2.0023106 -2.0022955 -2.0021415 -2.0020810 -1.4542225 -0.4189890 -0.3802429 -0.3710624 -0.2222911 -0.2057418 0.2055005 0.2300184 0.3185492 0.3358583 0.3448574 0.3613846 0.3940977 0.4162238 0.4324841 0.4488035 0.4591481 0.4731885 0.5486586 0.5670334 0.6131536 0.6165180 0.7929677 0.8482444 0.8697488 0.8917037 0.9360762 0.9841955 1.0590679 1.1010956 1.1366967 1.1796753 1.1845736 1.1989906 1.2078807 1.2222584 1.2285614 1.2814207 1.2993381 1.3231079 1.3548858 1.3814517 1.4415042 1.4530973 1.4654601 1.6207496 1.6748918 1.7303349 1.7791688 1.7967675 1.8357379 1.8809306 1.9300557 1.9482123 1.9965193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.26000 0.20000 859 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851150 -3.3842593 -3.3808145 -3.3799689 -3.3762683 -3.3760843 -2.0033634 -2.0033212 -2.0031778 -2.0031629 -2.0029954 -2.0029650 -2.0023131 -2.0022932 -2.0021553 -2.0020730 -1.4537740 -0.4189071 -0.3832354 -0.3695461 -0.2187209 -0.2061862 0.2035533 0.2222578 0.3221953 0.3360377 0.3465350 0.3646427 0.3946364 0.4125945 0.4284817 0.4454905 0.4598081 0.4736065 0.5417230 0.5617678 0.6015690 0.6115571 0.7983380 0.8509130 0.8655645 0.8978139 0.9356319 0.9994714 1.0759576 1.1146939 1.1436602 1.1734270 1.1815409 1.2008709 1.2073036 1.2242772 1.2332361 1.2803907 1.3040742 1.3254383 1.3412213 1.3941303 1.4532653 1.4727712 1.4863709 1.6070579 1.6823290 1.7314552 1.7672606 1.7712205 1.8432004 1.8715470 1.9245307 1.9515261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.20000 860 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851459 -3.3845456 -3.3805378 -3.3799443 -3.3762396 -3.3761113 -2.0033780 -2.0033357 -2.0031843 -2.0031666 -2.0029564 -2.0029498 -2.0023253 -2.0023099 -2.0021532 -2.0020865 -1.4533617 -0.4183849 -0.3862154 -0.3682818 -0.2156581 -0.2064529 0.2026655 0.2153229 0.3246185 0.3349188 0.3481382 0.3690924 0.3946841 0.4096225 0.4249185 0.4426701 0.4612196 0.4740107 0.5345382 0.5545257 0.5920815 0.6054292 0.8041496 0.8540273 0.8659279 0.9048011 0.9372078 1.0135743 1.0919599 1.1259403 1.1476811 1.1646083 1.1754138 1.2033898 1.2070418 1.2202500 1.2399022 1.2817653 1.3060678 1.3247076 1.3364880 1.4092109 1.4618252 1.4914455 1.5147019 1.5969152 1.6901857 1.7273307 1.7400022 1.7667568 1.8450006 1.8666801 1.9074988 1.9625066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.30000 0.20000 861 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851735 -3.3848029 -3.3802889 -3.3799230 -3.3762138 -3.3761353 -2.0033998 -2.0033484 -2.0031856 -2.0031705 -2.0029549 -2.0029378 -2.0023614 -2.0023217 -2.0021595 -2.0020863 -1.4529916 -0.4174612 -0.3891653 -0.3672602 -0.2131497 -0.2065283 0.2027091 0.2093100 0.3255768 0.3334131 0.3496728 0.3738343 0.3944451 0.4074905 0.4218112 0.4405429 0.4632397 0.4743092 0.5272679 0.5452336 0.5853080 0.5984817 0.8095401 0.8567665 0.8718082 0.9113924 0.9420070 1.0246991 1.1051329 1.1315517 1.1464832 1.1565759 1.1744764 1.2039577 1.2068531 1.2172644 1.2414581 1.2854273 1.2949851 1.3306172 1.3441818 1.4232533 1.4689399 1.5080844 1.5459096 1.5911468 1.6952870 1.7119715 1.7229169 1.7680613 1.8386278 1.8682299 1.8917696 1.9677253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.20000 862 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851976 -3.3850284 -3.3800710 -3.3799039 -3.3761915 -3.3761560 -2.0034023 -2.0033529 -2.0031839 -2.0031689 -2.0029454 -2.0029333 -2.0023665 -2.0023428 -2.0021595 -2.0020900 -1.4526691 -0.4161796 -0.3920705 -0.3664616 -0.2113187 -0.2063095 0.2028390 0.2049222 0.3250859 0.3321152 0.3510384 0.3781409 0.3940978 0.4064057 0.4191283 0.4393585 0.4657064 0.4744170 0.5199808 0.5348451 0.5808264 0.5913263 0.8133784 0.8624148 0.8789473 0.9181433 0.9501379 1.0305815 1.1096090 1.1344609 1.1427622 1.1539129 1.1782321 1.2032949 1.2053531 1.2155839 1.2401954 1.2801427 1.2902824 1.3422173 1.3567749 1.4343426 1.4757893 1.5206068 1.5761648 1.5917466 1.6874449 1.6939283 1.7234176 1.7715542 1.8317770 1.8619414 1.8869341 1.9657112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.20000 863 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852178 -3.3852178 -3.3798879 -3.3798874 -3.3761733 -3.3761723 -2.0033982 -2.0033472 -2.0031763 -2.0031678 -2.0029319 -2.0029259 -2.0023623 -2.0023487 -2.0021555 -2.0020858 -1.4523988 -0.4145880 -0.3949185 -0.3658603 -0.2102944 -0.2056738 0.1995026 0.2054751 0.3237830 0.3308828 0.3522124 0.3813977 0.3937714 0.4065180 0.4168371 0.4394573 0.4683320 0.4742492 0.5126147 0.5247628 0.5778625 0.5846388 0.8152593 0.8721997 0.8843600 0.9261539 0.9606640 1.0292877 1.1029134 1.1360183 1.1446915 1.1570880 1.1802692 1.2012273 1.2042111 1.2153089 1.2381618 1.2663967 1.2948872 1.3546980 1.3734796 1.4417392 1.4819653 1.5269928 1.5874861 1.6139625 1.6686301 1.6864290 1.7302084 1.7757560 1.8270049 1.8480441 1.8910132 1.9568574 1.9867717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1214.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.36000 0.20000 864 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852338 -3.3798749 -3.3797431 -3.3761869 -3.3761572 -2.0033902 -2.0033497 -2.0031773 -2.0031692 -2.0029324 -2.0029180 -2.0023728 -2.0023685 -2.0021601 -2.0020811 -1.4521845 -0.4127391 -0.3976946 -0.3654287 -0.2099254 -0.2047696 0.1962668 0.2070907 0.3224168 0.3294755 0.3531806 0.3833350 0.3935232 0.4076004 0.4149269 0.4412042 0.4701890 0.4741599 0.5052555 0.5162237 0.5758025 0.5790484 0.8157793 0.8851519 0.8875423 0.9345153 0.9725882 1.0217560 1.0915488 1.1333093 1.1554529 1.1601614 1.1796092 1.1986557 1.2046610 1.2151500 1.2354917 1.2547749 1.2985919 1.3664647 1.3931189 1.4464894 1.4855137 1.5263595 1.5906102 1.6406184 1.6572231 1.6815655 1.7384567 1.7805001 1.8226843 1.8354797 1.8952257 1.9416475 1.9721896 1.9928195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.20000 865 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854784 -3.3852458 -3.3798657 -3.3796371 -3.3761968 -3.3761465 -2.0033930 -2.0033509 -2.0031756 -2.0031712 -2.0029328 -2.0029273 -2.0023874 -2.0023594 -2.0021651 -2.0020797 -1.4520293 -0.4106952 -0.4003713 -0.3651415 -0.2098701 -0.2039282 0.1939208 0.2086323 0.3213951 0.3280132 0.3539127 0.3842262 0.3933612 0.4090064 0.4134098 0.4447964 0.4688685 0.4756587 0.4988518 0.5097751 0.5737902 0.5755116 0.8157003 0.8887513 0.9003526 0.9399098 0.9849880 1.0121964 1.0784056 1.1315966 1.1617879 1.1668103 1.1794096 1.1958851 1.2062486 1.2144018 1.2310238 1.2470801 1.3012711 1.3764355 1.4137756 1.4505286 1.4844835 1.5196934 1.5924806 1.6431066 1.6688060 1.6827461 1.7489432 1.7853712 1.8153742 1.8260207 1.8978061 1.9261748 1.9588907 1.9838562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.20000 866 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852531 -3.3798601 -3.3795727 -3.3762033 -3.3761401 -2.0033997 -2.0033598 -2.0031811 -2.0031728 -2.0029303 -2.0029231 -2.0023970 -2.0023546 -2.0021654 -2.0020826 -1.4519353 -0.4085755 -0.4028581 -0.3649780 -0.2099032 -0.2033631 0.1925073 0.2097250 0.3208353 0.3268586 0.3543699 0.3845401 0.3932745 0.4101691 0.4122909 0.4498010 0.4648041 0.4775101 0.4948634 0.5055202 0.5715450 0.5743912 0.8155011 0.8893335 0.9157156 0.9385283 0.9959607 1.0051901 1.0667286 1.1292215 1.1651526 1.1751024 1.1804346 1.1923051 1.2069502 1.2134018 1.2256006 1.2438413 1.3027071 1.3833464 1.4316287 1.4561841 1.4780779 1.5109162 1.5933226 1.6399434 1.6760352 1.6913052 1.7646043 1.7892728 1.8035255 1.8179590 1.8981321 1.9190343 1.9469017 1.9782694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.42000 0.20000 867 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855669 -3.3852556 -3.3798581 -3.3795513 -3.3762052 -3.3761377 -2.0034071 -2.0033603 -2.0031733 -2.0031715 -2.0029391 -2.0029199 -2.0023955 -2.0023567 -2.0021638 -2.0020838 -1.4519039 -0.4071656 -0.4043882 -0.3649250 -0.2099236 -0.2031663 0.1920363 0.2101197 0.3206719 0.3264098 0.3545260 0.3846082 0.3932472 0.4107706 0.4117123 0.4534418 0.4613912 0.4782691 0.4936422 0.5039552 0.5707004 0.5741147 0.8154127 0.8894825 0.9287381 0.9302474 1.0014886 1.0022566 1.0615877 1.1280083 1.1666927 1.1792860 1.1814784 1.1899922 1.2066739 1.2129687 1.2232561 1.2430666 1.3032535 1.3858095 1.4389595 1.4658532 1.4676325 1.5067344 1.5935457 1.6389869 1.6776019 1.6952077 1.7842041 1.7856341 1.7909222 1.8149964 1.8973001 1.9192408 1.9409275 1.9763851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.84000 0.20000 868 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847025 -3.3846805 -3.3803173 -3.3802964 -3.3766638 -3.3757190 -2.0032627 -2.0031885 -2.0031748 -2.0031716 -2.0031534 -2.0030700 -2.0022949 -2.0022651 -2.0021801 -2.0021334 -1.4596681 -0.3981479 -0.3832667 -0.3561000 -0.2870516 -0.1857951 0.2185867 0.2898397 0.3071082 0.3107755 0.3526982 0.3615222 0.3722974 0.4542738 0.4611704 0.4879340 0.4941406 0.4966808 0.5670056 0.6012358 0.6883815 0.7020567 0.7211677 0.8352576 0.8589743 0.9056018 0.9524886 0.9605594 0.9843828 1.0137063 1.0658258 1.0985773 1.1093411 1.1557262 1.1647842 1.1726983 1.1958938 1.2349666 1.2661755 1.2779493 1.3049803 1.3544777 1.3585050 1.5145414 1.5844722 1.6282281 1.6300086 1.6419917 1.6953395 1.7022036 1.7725123 1.9042757 1.9256803 1.9415350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.20000 869 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848386 -3.3846751 -3.3803201 -3.3801576 -3.3766790 -3.3757050 -2.0032392 -2.0031869 -2.0031692 -2.0031657 -2.0031546 -2.0030640 -2.0022791 -2.0022636 -2.0021749 -2.0021276 -1.4598970 -0.3993259 -0.3786953 -0.3568229 -0.2910449 -0.1844007 0.2148011 0.2922425 0.3064034 0.3110615 0.3571696 0.3594386 0.3743251 0.4550696 0.4602087 0.4898928 0.4975293 0.5006410 0.5620881 0.6076062 0.6857715 0.7049127 0.7220657 0.8358516 0.8536028 0.9042796 0.9458303 0.9529813 0.9821461 1.0112999 1.0692524 1.1028857 1.1240019 1.1539891 1.1627975 1.1763816 1.1923727 1.2287659 1.2632848 1.2743891 1.3054307 1.3523670 1.3744808 1.5046379 1.5796327 1.6061091 1.6304697 1.6355930 1.6843471 1.6909790 1.7818386 1.9004350 1.9378756 1.9592294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.88000 0.20000 870 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849454 -3.3846635 -3.3803291 -3.3800500 -3.3766901 -3.3756948 -2.0032429 -2.0031855 -2.0031700 -2.0031596 -2.0031441 -2.0030828 -2.0022817 -2.0022575 -2.0021804 -2.0021287 -1.4600633 -0.4002150 -0.3743518 -0.3582094 -0.2940626 -0.1833637 0.2119562 0.2936070 0.3058218 0.3119293 0.3576665 0.3596424 0.3768515 0.4558300 0.4592862 0.4913370 0.4997791 0.5046576 0.5573453 0.6135683 0.6802889 0.7059733 0.7272288 0.8328031 0.8530668 0.9049632 0.9330624 0.9527777 0.9757520 1.0132610 1.0751866 1.1015843 1.1430217 1.1471404 1.1648539 1.1735360 1.1943039 1.2224129 1.2617335 1.2705331 1.3045500 1.3501245 1.3950291 1.4924189 1.5736129 1.5907142 1.6186342 1.6391465 1.6724956 1.6857933 1.7931555 1.8956971 1.9487564 1.9728420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 893.902 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.90000 0.20000 871 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850106 -3.3846565 -3.3803346 -3.3799848 -3.3766968 -3.3756887 -2.0032308 -2.0031869 -2.0031727 -2.0031635 -2.0031453 -2.0030820 -2.0022744 -2.0022517 -2.0021801 -2.0021221 -1.4601643 -0.4007634 -0.3707092 -0.3599937 -0.2959438 -0.1827246 0.2101974 0.2942375 0.3054429 0.3127668 0.3566607 0.3605893 0.3788666 0.4565362 0.4584815 0.4922247 0.5011144 0.5077519 0.5537167 0.6181254 0.6752025 0.7067389 0.7318731 0.8280561 0.8558180 0.9078664 0.9224527 0.9512137 0.9714111 1.0153918 1.0830331 1.0978120 1.1404156 1.1585336 1.1687503 1.1715993 1.1921615 1.2180481 1.2611092 1.2674203 1.3038289 1.3488422 1.4145237 1.4806195 1.5619722 1.5897140 1.6066755 1.6411209 1.6665375 1.6820082 1.8021038 1.8927421 1.9541530 1.9808680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.20000 872 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850322 -3.3846537 -3.3803366 -3.3799636 -3.3766989 -3.3756868 -2.0032522 -2.0031900 -2.0031888 -2.0031455 -2.0031436 -2.0030760 -2.0022781 -2.0022536 -2.0021719 -2.0021323 -1.4601981 -0.4009484 -0.3690172 -0.3610524 -0.2965829 -0.1825090 0.2096017 0.2944176 0.3053122 0.3131023 0.3563060 0.3608453 0.3796178 0.4569481 0.4580378 0.4925122 0.5015665 0.5089506 0.5523195 0.6199024 0.6731414 0.7070365 0.7336884 0.8259950 0.8572815 0.9119075 0.9157226 0.9501565 0.9701939 1.0161869 1.0905319 1.0918928 1.1383088 1.1631194 1.1665918 1.1821806 1.1837700 1.2169177 1.2610062 1.2662421 1.3033718 1.3484380 1.4239698 1.4745036 1.5563602 1.5931446 1.5992499 1.6417639 1.6648276 1.6807483 1.8054577 1.8917692 1.9554422 1.9832051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.04000 0.22000 873 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846620 -3.3841720 -3.3808347 -3.3803501 -3.3766019 -3.3757771 -2.0032938 -2.0032327 -2.0031862 -2.0031707 -2.0031632 -2.0030868 -2.0023340 -2.0022959 -2.0021923 -2.0021352 -1.4587415 -0.3988804 -0.3915811 -0.3561631 -0.2717956 -0.1916567 0.2322103 0.2783784 0.3105037 0.3131142 0.3316913 0.3683090 0.3699194 0.4509631 0.4636563 0.4800293 0.4817228 0.4860574 0.5800279 0.5837230 0.6795294 0.6839076 0.7428491 0.8357545 0.8700416 0.9113941 0.9577014 0.9679151 1.0111119 1.0237630 1.0560604 1.0830878 1.1090447 1.1263008 1.1646156 1.1797917 1.2265836 1.2523032 1.2763449 1.2830341 1.2959896 1.3395348 1.3688611 1.5166294 1.5936939 1.6173914 1.6692730 1.6910854 1.7074063 1.7529326 1.7896563 1.8715510 1.8858542 1.9321389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.06000 0.22000 874 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846908 -3.3839057 -3.3811034 -3.3803267 -3.3765741 -3.3758024 -2.0032970 -2.0032417 -2.0031865 -2.0031694 -2.0031611 -2.0030832 -2.0023337 -2.0022856 -2.0021748 -2.0021350 -1.4583452 -0.4026252 -0.3899265 -0.3572234 -0.2661088 -0.1937977 0.2356235 0.2752185 0.3116286 0.3145197 0.3235372 0.3679246 0.3729143 0.4493888 0.4633472 0.4768476 0.4775057 0.4827932 0.5785961 0.5831951 0.6709756 0.6794015 0.7531124 0.8424852 0.8686338 0.9086790 0.9579581 0.9686921 1.0155148 1.0285882 1.0566154 1.0884758 1.0947517 1.1353447 1.1666658 1.1843280 1.2391812 1.2566376 1.2772566 1.2829643 1.2961999 1.3390606 1.3782729 1.5093004 1.5727826 1.6238575 1.6817367 1.7031029 1.7299741 1.7644351 1.8041016 1.8575455 1.8717611 1.9378808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.08000 0.22000 875 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847221 -3.3836135 -3.3813987 -3.3803010 -3.3765443 -3.3758297 -2.0032929 -2.0032507 -2.0031890 -2.0031610 -2.0031493 -2.0030723 -2.0023334 -2.0022759 -2.0021708 -2.0021236 -1.4579124 -0.4063996 -0.3877373 -0.3587321 -0.2602355 -0.1959732 0.2367668 0.2739754 0.3090669 0.3150042 0.3206008 0.3673003 0.3762003 0.4472015 0.4620902 0.4735463 0.4738893 0.4796573 0.5751482 0.5845434 0.6613725 0.6755118 0.7622849 0.8522680 0.8657939 0.9030918 0.9519204 0.9778990 1.0066471 1.0395363 1.0612019 1.0816418 1.0975096 1.1521674 1.1696012 1.1888341 1.2510073 1.2593995 1.2746806 1.2845457 1.3008444 1.3407974 1.3888840 1.4983722 1.5472079 1.6301582 1.6896109 1.7215877 1.7507535 1.7747022 1.8156882 1.8464077 1.8664274 1.9363252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1152.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.10000 0.22000 876 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847562 -3.3833007 -3.3817156 -3.3802734 -3.3765121 -3.3758593 -2.0033076 -2.0032654 -2.0031968 -2.0031548 -2.0031317 -2.0030602 -2.0023142 -2.0022723 -2.0021632 -2.0021153 -1.4574506 -0.4098677 -0.3853467 -0.3606152 -0.2543146 -0.1981013 0.2349720 0.2747362 0.3014660 0.3169893 0.3227098 0.3664172 0.3795636 0.4442128 0.4598020 0.4702513 0.4709770 0.4767575 0.5724566 0.5849613 0.6519902 0.6713906 0.7694515 0.8609830 0.8660423 0.8955192 0.9486467 0.9826453 0.9980741 1.0410014 1.0671388 1.0853416 1.1090867 1.1676911 1.1756176 1.1931597 1.2578227 1.2618506 1.2756457 1.2860560 1.3077016 1.3443530 1.4002917 1.4845043 1.5210291 1.6345067 1.6948428 1.7439521 1.7530264 1.7932306 1.8239768 1.8404286 1.8711406 1.9307275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.12000 0.22000 877 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847916 -3.3829727 -3.3820490 -3.3802448 -3.3764785 -3.3758907 -2.0033111 -2.0032782 -2.0031925 -2.0031606 -2.0031209 -2.0030488 -2.0023147 -2.0022775 -2.0021672 -2.0021149 -1.4569673 -0.4129191 -0.3828804 -0.3628067 -0.2484693 -0.2001046 0.2309347 0.2746606 0.2960767 0.3195753 0.3258562 0.3652140 0.3828980 0.4404084 0.4566671 0.4670968 0.4684052 0.4743262 0.5703091 0.5844686 0.6434055 0.6665725 0.7741623 0.8588707 0.8780721 0.8887529 0.9463114 0.9795410 0.9921472 1.0404120 1.0781963 1.0972041 1.1239893 1.1734018 1.1895532 1.1977854 1.2521039 1.2724528 1.2793403 1.2877795 1.3161674 1.3497925 1.4121884 1.4682661 1.4960387 1.6375754 1.6999462 1.7399594 1.7644576 1.8143702 1.8357987 1.8392893 1.8776277 1.9278655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.14000 0.22000 878 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3826341 -3.3823943 -3.3802146 -3.3764443 -3.3759226 -2.0033110 -2.0032912 -2.0031984 -2.0031639 -2.0030927 -2.0030253 -2.0023144 -2.0022719 -2.0021633 -2.0021070 -1.4564705 -0.4154974 -0.3804236 -0.3652477 -0.2428082 -0.2019167 0.2258329 0.2697669 0.2967024 0.3224706 0.3294245 0.3636994 0.3860972 0.4359855 0.4529187 0.4642260 0.4656331 0.4726520 0.5682172 0.5831684 0.6360552 0.6605208 0.7767161 0.8572318 0.8770531 0.8975517 0.9395591 0.9741430 0.9910385 1.0454483 1.0888369 1.1138952 1.1401944 1.1764591 1.1988860 1.2062718 1.2447512 1.2803170 1.2847589 1.2914366 1.3253657 1.3577050 1.4242932 1.4512786 1.4732968 1.6400447 1.7050798 1.7208960 1.7800131 1.8258466 1.8414867 1.8572094 1.8800079 1.9305083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.16000 0.22000 879 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827450 -3.3822895 -3.3801845 -3.3764092 -3.3759546 -2.0033067 -2.0032887 -2.0031826 -2.0031620 -2.0030520 -2.0030031 -2.0023036 -2.0022706 -2.0021522 -2.0020895 -1.4559681 -0.4175701 -0.3780484 -0.3678863 -0.2374252 -0.2034876 0.2205386 0.2615802 0.3012259 0.3255516 0.3332277 0.3619899 0.3890402 0.4312411 0.4487352 0.4617648 0.4624522 0.4717900 0.5655731 0.5811777 0.6302096 0.6527705 0.7781992 0.8560376 0.8722062 0.9106884 0.9293125 0.9705482 0.9969366 1.0542226 1.0980909 1.1337960 1.1559456 1.1789640 1.2033936 1.2155673 1.2372073 1.2832924 1.2885353 1.3012410 1.3344277 1.3684499 1.4352046 1.4378812 1.4534687 1.6424917 1.6997918 1.7103989 1.7918219 1.8220358 1.8562724 1.8651112 1.8882137 1.9347481 1.9919715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.18000 0.22000 880 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849030 -3.3830964 -3.3819456 -3.3801545 -3.3763742 -3.3759870 -2.0033155 -2.0032952 -2.0031808 -2.0031615 -2.0030364 -2.0030006 -2.0023161 -2.0022771 -2.0021537 -2.0020863 -1.4554683 -0.4191213 -0.3758213 -0.3706727 -0.2323953 -0.2047897 0.2155954 0.2525813 0.3067695 0.3286525 0.3370562 0.3603498 0.3915778 0.4264368 0.4442812 0.4589154 0.4599502 0.4715214 0.5618863 0.5785597 0.6257994 0.6431710 0.7799410 0.8535550 0.8713872 0.9066802 0.9342463 0.9684687 1.0087860 1.0650722 1.1067442 1.1543804 1.1700749 1.1804744 1.2068068 1.2187136 1.2309294 1.2847051 1.2899294 1.3112962 1.3427899 1.3803526 1.4278140 1.4383010 1.4489938 1.6447528 1.6796587 1.7153225 1.7995918 1.8148279 1.8521947 1.8695761 1.9015315 1.9444483 1.9852464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 952.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.20000 0.22000 881 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849398 -3.3834427 -3.3816076 -3.3801250 -3.3763396 -3.3760190 -2.0033274 -2.0033017 -2.0031817 -2.0031643 -2.0030282 -2.0029840 -2.0023012 -2.0022835 -2.0021427 -2.0020838 -1.4549787 -0.4201464 -0.3740227 -0.3733373 -0.2277722 -0.2058206 0.2113462 0.2436811 0.3121923 0.3314986 0.3405758 0.3592964 0.3935699 0.4217997 0.4397481 0.4553608 0.4587904 0.4716254 0.5570014 0.5753052 0.6223002 0.6320731 0.7828165 0.8503377 0.8737505 0.8955526 0.9438797 0.9715739 1.0240890 1.0772781 1.1152872 1.1725846 1.1805480 1.1829713 1.2091519 1.2141503 1.2290936 1.2848124 1.2910224 1.3167961 1.3519615 1.3850049 1.4263021 1.4394819 1.4599523 1.6436157 1.6650364 1.7198765 1.7954574 1.8143342 1.8320230 1.8749594 1.9124020 1.9567672 1.9821858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1252.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.22000 0.22000 882 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3837780 -3.3812807 -3.3800964 -3.3763063 -3.3760498 -2.0033419 -2.0033183 -2.0031763 -2.0031628 -2.0030123 -2.0029803 -2.0022988 -2.0022862 -2.0021564 -2.0020787 -1.4545071 -0.4206526 -0.3766272 -0.3719085 -0.2235865 -0.2066043 0.2080064 0.2352335 0.3170211 0.3336316 0.3433390 0.3596251 0.3949109 0.4175133 0.4353215 0.4518909 0.4584677 0.4719431 0.5510917 0.5712546 0.6188225 0.6203292 0.7870463 0.8484430 0.8740094 0.8907332 0.9462567 0.9830310 1.0411238 1.0901612 1.1240023 1.1782167 1.1830055 1.1957137 1.2052378 1.2148607 1.2272750 1.2837274 1.2925395 1.3190073 1.3590555 1.3788252 1.4389183 1.4537447 1.4712232 1.6322039 1.6641129 1.7234922 1.7836538 1.7971181 1.8306953 1.8716927 1.9249247 1.9535817 1.9952359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.24000 0.22000 883 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850092 -3.3840979 -3.3809702 -3.3800690 -3.3762750 -3.3760792 -2.0033608 -2.0033184 -2.0031781 -2.0031640 -2.0029990 -2.0029694 -2.0022975 -2.0022869 -2.0021560 -2.0020726 -1.4540606 -0.4206572 -0.3796656 -0.3703494 -0.2198456 -0.2071866 0.2056929 0.2274191 0.3210178 0.3344892 0.3452682 0.3618403 0.3955776 0.4137281 0.4311692 0.4486642 0.4589982 0.4723638 0.5444823 0.5660432 0.6088496 0.6147552 0.7924597 0.8489794 0.8693472 0.8953577 0.9451549 0.9979892 1.0588499 1.1029693 1.1326859 1.1723026 1.1822894 1.2009501 1.2058518 1.2200376 1.2259778 1.2822781 1.2960835 1.3211388 1.3493219 1.3858792 1.4553437 1.4743960 1.4852811 1.6178088 1.6704237 1.7250821 1.7663221 1.7745470 1.8384829 1.8646128 1.9282945 1.9531200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.22000 884 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850408 -3.3843958 -3.3806803 -3.3800433 -3.3762453 -3.3761072 -2.0033622 -2.0033286 -2.0031780 -2.0031668 -2.0029574 -2.0029471 -2.0022941 -2.0022752 -2.0021595 -2.0020633 -1.4536459 -0.4201864 -0.3827424 -0.3690378 -0.2165423 -0.2076231 0.2044316 0.2203526 0.3239972 0.3339709 0.3468386 0.3654870 0.3956617 0.4105783 0.4274013 0.4458396 0.4603287 0.4727919 0.5375002 0.5592120 0.5990229 0.6094275 0.7987504 0.8516699 0.8657923 0.9036513 0.9440059 1.0124843 1.0766311 1.1147207 1.1399601 1.1628001 1.1750159 1.2036073 1.2078495 1.2194091 1.2320579 1.2820725 1.3014969 1.3234866 1.3349398 1.4005599 1.4687763 1.4917411 1.5097099 1.6057101 1.6792397 1.7226124 1.7387602 1.7656032 1.8412356 1.8618187 1.9156695 1.9650893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.28000 0.22000 885 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850696 -3.3846688 -3.3804175 -3.3800201 -3.3762180 -3.3761324 -2.0033967 -2.0033266 -2.0031814 -2.0031637 -2.0029539 -2.0029370 -2.0023290 -2.0023062 -2.0021514 -2.0020732 -1.4532690 -0.4192755 -0.3858327 -0.3679719 -0.2136713 -0.2079587 0.2041503 0.2141216 0.3256737 0.3327819 0.3482525 0.3697153 0.3953497 0.4081872 0.4240757 0.4435735 0.4623018 0.4731485 0.5303833 0.5506303 0.5914710 0.6029930 0.8053977 0.8545971 0.8670583 0.9128425 0.9444332 1.0242355 1.0933434 1.1243600 1.1403058 1.1535347 1.1702711 1.2054411 1.2074997 1.2176109 1.2361562 1.2839334 1.3023152 1.3206283 1.3350881 1.4161732 1.4772251 1.5072089 1.5398536 1.5973708 1.6887097 1.7116432 1.7160170 1.7628984 1.8354523 1.8670762 1.8993822 1.9736085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 863.169 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.30000 0.22000 886 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850960 -3.3849104 -3.3801836 -3.3799998 -3.3761938 -3.3761549 -2.0033999 -2.0033489 -2.0031835 -2.0031670 -2.0029538 -2.0029374 -2.0023504 -2.0023377 -2.0021619 -2.0020881 -1.4529356 -0.4179658 -0.3889179 -0.3671348 -0.2112805 -0.2081722 0.2045971 0.2088883 0.3257354 0.3318107 0.3494621 0.3738221 0.3948609 0.4067120 0.4211819 0.4420740 0.4647152 0.4733503 0.5232970 0.5409051 0.5861091 0.5959282 0.8114168 0.8579019 0.8730023 0.9213737 0.9479938 1.0309329 1.1066077 1.1301955 1.1345357 1.1464710 1.1729953 1.2052324 1.2066021 1.2162378 1.2365015 1.2871352 1.2906061 1.3282091 1.3441983 1.4304929 1.4821826 1.5199261 1.5699964 1.5946330 1.6884058 1.6942532 1.7107030 1.7644934 1.8287335 1.8707074 1.8863159 1.9718738 1.9957552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.22000 887 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851179 -3.3851179 -3.3799828 -3.3799818 -3.3761739 -3.3761729 -2.0033868 -2.0033509 -2.0031787 -2.0031642 -2.0029363 -2.0029244 -2.0023513 -2.0023473 -2.0021569 -2.0020853 -1.4526502 -0.4163046 -0.3919810 -0.3665002 -0.2097432 -0.2079031 0.2035662 0.2066653 0.3245722 0.3311275 0.3504687 0.3772593 0.3943639 0.4062789 0.4186889 0.4415844 0.4672542 0.4733693 0.5163145 0.5311267 0.5823362 0.5889279 0.8156206 0.8644696 0.8801988 0.9282148 0.9557565 1.0304362 1.1074016 1.1327758 1.1364282 1.1452725 1.1772034 1.2033529 1.2052377 1.2156887 1.2350474 1.2757335 1.2924074 1.3404799 1.3578798 1.4415803 1.4852096 1.5271651 1.5856176 1.6092581 1.6701808 1.6892814 1.7179450 1.7683033 1.8240087 1.8604764 1.8872365 1.9623510 1.9854740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.34000 0.22000 888 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852887 -3.3851360 -3.3799678 -3.3798178 -3.3761894 -3.3761559 -2.0033843 -2.0033460 -2.0031752 -2.0031680 -2.0029346 -2.0029218 -2.0023668 -2.0023515 -2.0021594 -2.0020801 -1.4524170 -0.4143460 -0.3950040 -0.3660393 -0.2095113 -0.2067044 0.2002477 0.2079893 0.3231049 0.3302378 0.3513098 0.3796629 0.3939482 0.4068500 0.4165556 0.4423856 0.4691161 0.4735322 0.5095472 0.5223591 0.5793969 0.5828859 0.8177204 0.8750971 0.8863497 0.9337632 0.9666998 1.0229444 1.0971507 1.1338263 1.1456931 1.1499101 1.1783581 1.2006102 1.2044486 1.2150866 1.2332732 1.2630956 1.2963271 1.3532290 1.3752506 1.4481203 1.4866457 1.5274047 1.5867306 1.6357355 1.6595080 1.6848892 1.7293554 1.7733438 1.8211167 1.8467946 1.8911853 1.9478316 1.9721911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1143.116 Mflops Seclr4(Backtransform (CPU)) : 0.080 104.653 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.36000 0.22000 889 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854191 -3.3851504 -3.3799567 -3.3796925 -3.3762012 -3.3761430 -2.0033837 -2.0033484 -2.0031753 -2.0031696 -2.0029424 -2.0029304 -2.0023718 -2.0023635 -2.0021662 -2.0020832 -1.4522393 -0.4121527 -0.3979586 -0.3657234 -0.2096802 -0.2054751 0.1975872 0.2095862 0.3218877 0.3290672 0.3519916 0.3810335 0.3936448 0.4080760 0.4147549 0.4446926 0.4685834 0.4748963 0.5034972 0.5152935 0.5759977 0.5793102 0.8184350 0.8886927 0.8906028 0.9378907 0.9786655 1.0119454 1.0848934 1.1337735 1.1510008 1.1600854 1.1782433 1.1979361 1.2046714 1.2141502 1.2310269 1.2527029 1.2993861 1.3655680 1.3950643 1.4505716 1.4853380 1.5213799 1.5860085 1.6459998 1.6659632 1.6870257 1.7426921 1.7789449 1.8181125 1.8357541 1.8920035 1.9315237 1.9584294 1.9911469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.22000 890 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855079 -3.3851596 -3.3799494 -3.3796075 -3.3762093 -3.3761348 -2.0034116 -2.0033491 -2.0031772 -2.0031738 -2.0029434 -2.0029280 -2.0023946 -2.0023609 -2.0021692 -2.0020846 -1.4521194 -0.4098209 -0.4007788 -0.3655279 -0.2098612 -0.2045947 0.1957978 0.2109071 0.3211163 0.3279078 0.3524807 0.3816711 0.3934513 0.4094623 0.4132534 0.4484237 0.4656692 0.4767455 0.4991451 0.5102087 0.5726840 0.5778598 0.8185458 0.8929293 0.9038202 0.9382461 0.9891735 1.0023443 1.0739658 1.1312524 1.1547086 1.1695653 1.1803363 1.1946859 1.2054110 1.2126665 1.2275521 1.2459236 1.3013768 1.3760030 1.4148140 1.4511950 1.4797286 1.5125399 1.5852932 1.6444636 1.6766060 1.6960105 1.7593365 1.7840486 1.8115741 1.8283189 1.8892711 1.9191139 1.9451079 1.9825411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1586.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.22000 891 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855518 -3.3851640 -3.3799456 -3.3795639 -3.3762133 -3.3761300 -2.0033937 -2.0033483 -2.0031714 -2.0031671 -2.0029387 -2.0029294 -2.0023926 -2.0023528 -2.0021661 -2.0020857 -1.4520591 -0.4076825 -0.4031550 -0.3654347 -0.2099666 -0.2041418 0.1949023 0.2116514 0.3207769 0.3271710 0.3527375 0.3819029 0.3933603 0.4107291 0.4119944 0.4526037 0.4617951 0.4779051 0.4970970 0.5074099 0.5708710 0.5772611 0.8185070 0.8939706 0.9181028 0.9325597 0.9936258 0.9994903 1.0671215 1.1285392 1.1569506 1.1758667 1.1839265 1.1919027 1.2052808 1.2120587 1.2244233 1.2431536 1.3023654 1.3824950 1.4289001 1.4541750 1.4699580 1.5062827 1.5851170 1.6435078 1.6811385 1.7026273 1.7792153 1.7874138 1.7986863 1.8245770 1.8856452 1.9150579 1.9352769 1.9787325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.22000 892 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846267 -3.3845998 -3.3804021 -3.3803755 -3.3766472 -3.3757357 -2.0032751 -2.0032178 -2.0031889 -2.0031750 -2.0031677 -2.0030717 -2.0023016 -2.0022731 -2.0021822 -2.0021353 -1.4593990 -0.3973228 -0.3875709 -0.3557088 -0.2819739 -0.1878085 0.2232984 0.2859499 0.3084149 0.3108807 0.3468233 0.3639058 0.3707339 0.4531860 0.4625226 0.4856206 0.4902975 0.4930082 0.5720271 0.5951317 0.6859545 0.6973284 0.7254607 0.8323060 0.8646414 0.9092986 0.9503534 0.9776999 0.9821743 1.0179538 1.0665829 1.0874955 1.1058730 1.1511221 1.1669311 1.1704248 1.2026991 1.2417712 1.2693258 1.2803232 1.3036017 1.3513996 1.3552482 1.5160900 1.5885876 1.6334446 1.6422553 1.6541912 1.6983381 1.7203108 1.7705670 1.8979029 1.9137986 1.9255439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.22000 893 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847805 -3.3845945 -3.3804036 -3.3802194 -3.3766634 -3.3757200 -2.0032636 -2.0032021 -2.0031737 -2.0031725 -2.0031609 -2.0030702 -2.0022847 -2.0022750 -2.0021821 -2.0021291 -1.4596490 -0.3984616 -0.3830986 -0.3564544 -0.2861167 -0.1862532 0.2192840 0.2888070 0.3073899 0.3110979 0.3516894 0.3615807 0.3728774 0.4541474 0.4615668 0.4878417 0.4936399 0.4969906 0.5668149 0.6018788 0.6842697 0.7005428 0.7240308 0.8342009 0.8584442 0.9083431 0.9508607 0.9619675 0.9818635 1.0162615 1.0664334 1.0952573 1.1159347 1.1529486 1.1653788 1.1739536 1.1954018 1.2358820 1.2667986 1.2777540 1.3055554 1.3491434 1.3677090 1.5072636 1.5833561 1.6159709 1.6389696 1.6506807 1.6956804 1.7039425 1.7727980 1.8935464 1.9263131 1.9421293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.22000 894 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849071 -3.3845808 -3.3804142 -3.3800906 -3.3766763 -3.3757077 -2.0032373 -2.0032001 -2.0031676 -2.0031655 -2.0031567 -2.0030631 -2.0022778 -2.0022625 -2.0021734 -2.0021245 -1.4598403 -0.3994544 -0.3785883 -0.3578699 -0.2893974 -0.1850293 0.2160658 0.2906979 0.3065129 0.3119275 0.3545120 0.3596909 0.3755977 0.4550867 0.4605718 0.4895776 0.4961242 0.5010100 0.5615301 0.6087578 0.6786748 0.7019722 0.7276939 0.8348549 0.8545092 0.9091780 0.9468303 0.9521573 0.9762116 1.0186170 1.0689821 1.0966894 1.1341934 1.1486485 1.1632812 1.1746329 1.1948576 1.2294123 1.2652950 1.2746774 1.3060261 1.3457213 1.3873296 1.4953917 1.5784501 1.5983907 1.6289247 1.6544708 1.6864168 1.6962065 1.7810736 1.8871774 1.9390858 1.9574906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.22000 895 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849930 -3.3845713 -3.3804216 -3.3800042 -3.3766851 -3.3756997 -2.0032386 -2.0032009 -2.0031784 -2.0031587 -2.0031457 -2.0030835 -2.0022801 -2.0022551 -2.0021848 -2.0021277 -1.4599697 -0.4001550 -0.3744775 -0.3597993 -0.2916702 -0.1841857 0.2138312 0.2917557 0.3058990 0.3128604 0.3559159 0.3583167 0.3780550 0.4559748 0.4596411 0.4907599 0.4978203 0.5044334 0.5570102 0.6149607 0.6719224 0.7031464 0.7322849 0.8316477 0.8560501 0.9119151 0.9346648 0.9505461 0.9711545 1.0214607 1.0748115 1.0950781 1.1422657 1.1514063 1.1649980 1.1713955 1.1945035 1.2236425 1.2648359 1.2717191 1.3054166 1.3434907 1.4083122 1.4830555 1.5667705 1.5935949 1.6165349 1.6569677 1.6791943 1.6918731 1.7904575 1.8829674 1.9446574 1.9715796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1014.210 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.90000 0.22000 896 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850365 -3.3845662 -3.3804251 -3.3799606 -3.3766896 -3.3756955 -2.0032365 -2.0032071 -2.0031881 -2.0031446 -2.0031390 -2.0030642 -2.0022791 -2.0022560 -2.0021665 -2.0021312 -1.4600350 -0.4005144 -0.3715679 -0.3615846 -0.2928321 -0.1837550 0.2126892 0.2922127 0.3055881 0.3134526 0.3565487 0.3575199 0.3794758 0.4566576 0.4589487 0.4913637 0.4986932 0.5064837 0.5543075 0.6189703 0.6673030 0.7038658 0.7352223 0.8284559 0.8588191 0.9168485 0.9244312 0.9484993 0.9691489 1.0230069 1.0825218 1.0903548 1.1385263 1.1591559 1.1672466 1.1761823 1.1880698 1.2210083 1.2658610 1.2692549 1.3050523 1.3424606 1.4249127 1.4730441 1.5565076 1.5975016 1.6055308 1.6581766 1.6763979 1.6892964 1.7963908 1.8810037 1.9453752 1.9805601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.04000 0.24000 897 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845786 -3.3840523 -3.3809574 -3.3804363 -3.3765788 -3.3757985 -2.0032963 -2.0032390 -2.0031864 -2.0031658 -2.0031615 -2.0030836 -2.0023335 -2.0022988 -2.0021917 -2.0021337 -1.4584357 -0.4029280 -0.3904949 -0.3556818 -0.2666882 -0.1939531 0.2359843 0.2747716 0.3115917 0.3136545 0.3267374 0.3662483 0.3727833 0.4494155 0.4642913 0.4771234 0.4787330 0.4824884 0.5782143 0.5855884 0.6771165 0.6783966 0.7488457 0.8350842 0.8717222 0.9109758 0.9584519 0.9621421 1.0236414 1.0278503 1.0543901 1.0880369 1.1042257 1.1273979 1.1603082 1.1851520 1.2373302 1.2577319 1.2771178 1.2815767 1.2961150 1.3369561 1.3765292 1.5133807 1.5868875 1.6174199 1.6752048 1.6938050 1.7175676 1.7649408 1.8054818 1.8636698 1.8807966 1.9315145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.06000 0.24000 898 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846084 -3.3837724 -3.3812396 -3.3804121 -3.3765497 -3.3758251 -2.0033009 -2.0032476 -2.0031912 -2.0031674 -2.0031585 -2.0030746 -2.0023295 -2.0022753 -2.0021722 -2.0021263 -1.4580368 -0.4068280 -0.3884465 -0.3567002 -0.2611255 -0.1961147 0.2379089 0.2727378 0.3114493 0.3143413 0.3214239 0.3655132 0.3760561 0.4475817 0.4633725 0.4738366 0.4749512 0.4794866 0.5743555 0.5879512 0.6678000 0.6750083 0.7578673 0.8432311 0.8694524 0.9067450 0.9532346 0.9698305 1.0165917 1.0393767 1.0591976 1.0856301 1.0960335 1.1417537 1.1633383 1.1895157 1.2499078 1.2602617 1.2749045 1.2836492 1.2982583 1.3370151 1.3879599 1.5048278 1.5611694 1.6238783 1.6853331 1.7075755 1.7362941 1.7754049 1.8183381 1.8548360 1.8717398 1.9383240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.08000 0.24000 899 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846411 -3.3834695 -3.3815458 -3.3803855 -3.3765189 -3.3758535 -2.0033121 -2.0032595 -2.0031917 -2.0031587 -2.0031459 -2.0030729 -2.0023156 -2.0022784 -2.0021642 -2.0021219 -1.4576065 -0.4104592 -0.3861505 -0.3581672 -0.2554369 -0.1982652 0.2370528 0.2727292 0.3060156 0.3156524 0.3218741 0.3647103 0.3794497 0.4450355 0.4614098 0.4704997 0.4719252 0.4766195 0.5714921 0.5891071 0.6580956 0.6715718 0.7651539 0.8530945 0.8680642 0.9003147 0.9472949 0.9793665 1.0083727 1.0444419 1.0646289 1.0775143 1.1064059 1.1582500 1.1686584 1.1936515 1.2573795 1.2624913 1.2744070 1.2855231 1.3040492 1.3395519 1.4004258 1.4929321 1.5337261 1.6284723 1.6921489 1.7264535 1.7471553 1.7879668 1.8263760 1.8488903 1.8737557 1.9380619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1319.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.10000 0.24000 900 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846756 -3.3831480 -3.3818717 -3.3803574 -3.3764863 -3.3758839 -2.0033164 -2.0032708 -2.0032015 -2.0031601 -2.0031349 -2.0030555 -2.0023151 -2.0022822 -2.0021642 -2.0021190 -1.4571522 -0.4136897 -0.3837459 -0.3600135 -0.2497564 -0.2003228 0.2336601 0.2732861 0.3001287 0.3178092 0.3245259 0.3637067 0.3828570 0.4416473 0.4585719 0.4672526 0.4695388 0.4739786 0.5694161 0.5891389 0.6488064 0.6676179 0.7700662 0.8575276 0.8750182 0.8925933 0.9442789 0.9822647 1.0016616 1.0412705 1.0700332 1.0855055 1.1209479 1.1672068 1.1812947 1.1975343 1.2524753 1.2718661 1.2778131 1.2870109 1.3119271 1.3441549 1.4136065 1.4784503 1.5071004 1.6310116 1.6973450 1.7434763 1.7470217 1.8040556 1.8357492 1.8450988 1.8824440 1.9337346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.12000 0.24000 901 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847118 -3.3828135 -3.3822113 -3.3803275 -3.3764520 -3.3759152 -2.0033192 -2.0032777 -2.0031932 -2.0031538 -2.0031067 -2.0030368 -2.0023154 -2.0022824 -2.0021583 -2.0021116 -1.4566812 -0.4164523 -0.3813230 -0.3621759 -0.2442030 -0.2022146 0.2288660 0.2709646 0.2982836 0.3203681 0.3277950 0.3624555 0.3861785 0.4375044 0.4551413 0.4642477 0.4672340 0.4718699 0.5677030 0.5881702 0.6404645 0.6626712 0.7726794 0.8569663 0.8841574 0.8903148 0.9416311 0.9780737 0.9970764 1.0420047 1.0776290 1.1004597 1.1369698 1.1714689 1.1953826 1.2022779 1.2452835 1.2775490 1.2847232 1.2896640 1.3214788 1.3514706 1.4269762 1.4624733 1.4828859 1.6326824 1.7016153 1.7308726 1.7645838 1.8179381 1.8408689 1.8547488 1.8878671 1.9302605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.14000 0.24000 902 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847489 -3.3825600 -3.3824719 -3.3802973 -3.3764176 -3.3759482 -2.0033186 -2.0032949 -2.0032028 -2.0031694 -2.0030858 -2.0030174 -2.0023165 -2.0022875 -2.0021608 -2.0021096 -1.4562013 -0.4187068 -0.3789569 -0.3645994 -0.2388795 -0.2038823 0.2236496 0.2647556 0.3009844 0.3231930 0.3313611 0.3609985 0.3892827 0.4328709 0.4512648 0.4616249 0.4644941 0.4706271 0.5657425 0.5863392 0.6334858 0.6562142 0.7738817 0.8564845 0.8774799 0.9061387 0.9345863 0.9763011 0.9944076 1.0484429 1.0855149 1.1191083 1.1523416 1.1745929 1.2023735 1.2109080 1.2367705 1.2801317 1.2880870 1.2974835 1.3310202 1.3620164 1.4386816 1.4486463 1.4620417 1.6342667 1.7024608 1.7162121 1.7786762 1.8244199 1.8420016 1.8712621 1.8875273 1.9305157 1.9943523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.16000 0.24000 903 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847860 -3.3829112 -3.3821268 -3.3802667 -3.3763824 -3.3759806 -2.0033140 -2.0033010 -2.0031918 -2.0031679 -2.0030420 -2.0030014 -2.0023063 -2.0022743 -2.0021538 -2.0020956 -1.4557202 -0.4204296 -0.3767132 -0.3672345 -0.2338690 -0.2052874 0.2186347 0.2567314 0.3057368 0.3261600 0.3350373 0.3595124 0.3920275 0.4280629 0.4470581 0.4595625 0.4613415 0.4701507 0.5629239 0.5837574 0.6280768 0.6479415 0.7750156 0.8557636 0.8733590 0.9130164 0.9319104 0.9778570 0.9973923 1.0577244 1.0938602 1.1396374 1.1660445 1.1769187 1.2061096 1.2175944 1.2290494 1.2817341 1.2892197 1.3067444 1.3397903 1.3753120 1.4349228 1.4434391 1.4567126 1.6364345 1.6892757 1.7137121 1.7895521 1.8192406 1.8505684 1.8598140 1.8995482 1.9393927 1.9881204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.18000 0.24000 904 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832606 -3.3817850 -3.3802367 -3.3763482 -3.3760129 -2.0033229 -2.0033205 -2.0031917 -2.0031709 -2.0030308 -2.0029930 -2.0023048 -2.0022805 -2.0021651 -2.0020932 -1.4552454 -0.4216110 -0.3746517 -0.3700347 -0.2292334 -0.2064174 0.2142076 0.2483042 0.3108672 0.3290409 0.3385634 0.3583607 0.3942494 0.4233360 0.4426633 0.4579999 0.4582246 0.4701566 0.5588702 0.5804461 0.6240240 0.6379965 0.7771716 0.8533775 0.8736028 0.9025598 0.9443387 0.9789318 1.0084100 1.0683357 1.1027555 1.1601341 1.1761512 1.1787327 1.2085860 1.2153266 1.2261739 1.2828649 1.2891579 1.3127439 1.3482779 1.3855977 1.4282398 1.4411578 1.4681492 1.6390608 1.6713643 1.7161634 1.7930636 1.8137996 1.8346660 1.8590854 1.9103009 1.9549672 1.9832969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.20000 0.24000 905 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3836025 -3.3814515 -3.3802079 -3.3763143 -3.3760441 -2.0033453 -2.0033170 -2.0031854 -2.0031675 -2.0030231 -2.0029928 -2.0023116 -2.0022882 -2.0021609 -2.0020865 -1.4547845 -0.4222520 -0.3732091 -0.3725690 -0.2250092 -0.2072868 0.2106139 0.2400714 0.3156558 0.3314438 0.3415786 0.3581530 0.3958138 0.4189042 0.4382588 0.4547288 0.4576964 0.4704437 0.5535991 0.5763076 0.6206197 0.6270728 0.7808075 0.8504010 0.8762395 0.8927474 0.9534343 0.9844306 1.0241001 1.0795144 1.1122919 1.1757320 1.1780470 1.1860481 1.2053452 1.2133867 1.2255703 1.2836285 1.2880424 1.3153469 1.3574112 1.3817202 1.4351260 1.4532357 1.4795425 1.6383265 1.6587661 1.7183585 1.7827138 1.8028788 1.8243232 1.8600285 1.9197197 1.9596083 1.9927263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.22000 0.24000 906 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848935 -3.3839303 -3.3811320 -3.3801792 -3.3762812 -3.3760744 -2.0033515 -2.0033206 -2.0031765 -2.0031616 -2.0030014 -2.0029728 -2.0022986 -2.0022879 -2.0021558 -2.0020750 -1.4543444 -0.4223645 -0.3760696 -0.3711487 -0.2212077 -0.2079360 0.2079966 0.2323187 0.3197974 0.3328204 0.3438434 0.3594967 0.3966565 0.4149398 0.4340233 0.4516335 0.4580841 0.4708832 0.5474125 0.5710951 0.6154580 0.6177042 0.7858712 0.8488210 0.8745227 0.8921657 0.9552432 0.9965885 1.0420227 1.0907749 1.1224819 1.1706579 1.1830519 1.1965368 1.2018042 1.2153091 1.2246395 1.2836547 1.2889116 1.3171573 1.3581373 1.3782629 1.4521817 1.4741167 1.4907215 1.6276216 1.6601618 1.7190304 1.7626938 1.7821984 1.8315541 1.8566046 1.9258113 1.9589056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 632.418 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.24000 0.24000 907 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842395 -3.3808312 -3.3801525 -3.3762505 -3.3761034 -2.0033604 -2.0033308 -2.0031797 -2.0031672 -2.0029785 -2.0029681 -2.0023003 -2.0022904 -2.0021663 -2.0020736 -1.4539318 -0.4219702 -0.3791903 -0.3698024 -0.2178204 -0.2084234 0.2064103 0.2252090 0.3231317 0.3328324 0.3455705 0.3623318 0.3968235 0.4115862 0.4300925 0.4488584 0.4593310 0.4713543 0.5406827 0.5644698 0.6058587 0.6129304 0.7921057 0.8495564 0.8694084 0.8997318 0.9539717 1.0105729 1.0608706 1.1014188 1.1323686 1.1613897 1.1757977 1.2033943 1.2051657 1.2152263 1.2273401 1.2827137 1.2929605 1.3196608 1.3429938 1.3905525 1.4700844 1.4949080 1.5069264 1.6145901 1.6685025 1.7162796 1.7372170 1.7683951 1.8352962 1.8557329 1.9204519 1.9671099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.26000 0.24000 908 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3845250 -3.3805547 -3.3801279 -3.3762222 -3.3761300 -2.0033817 -2.0033351 -2.0031827 -2.0031658 -2.0029588 -2.0029361 -2.0023108 -2.0023006 -2.0021669 -2.0020706 -1.4535527 -0.4211001 -0.3823723 -0.3687018 -0.2148293 -0.2088094 0.2058221 0.2188500 0.3254569 0.3318647 0.3470096 0.3659897 0.3964895 0.4089557 0.4265613 0.4465430 0.4612741 0.4717840 0.5337323 0.5563146 0.5978146 0.6072690 0.7992028 0.8522054 0.8665577 0.9099808 0.9524153 1.0226824 1.0798098 1.1110945 1.1385308 1.1504254 1.1678480 1.2054847 1.2078553 1.2146820 1.2318561 1.2831075 1.2989565 1.3206272 1.3302913 1.4060989 1.4840573 1.5077155 1.5345213 1.6041618 1.6794579 1.7059061 1.7150464 1.7609569 1.8311550 1.8625304 1.9075137 1.9784142 1.9971623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.28000 0.24000 909 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849838 -3.3847834 -3.3803050 -3.3801058 -3.3761964 -3.3761538 -2.0033972 -2.0033316 -2.0031827 -2.0031631 -2.0029548 -2.0029292 -2.0023112 -2.0023054 -2.0021528 -2.0020673 -1.4532127 -0.4197928 -0.3855918 -0.3678346 -0.2122318 -0.2091289 0.2060877 0.2133457 0.3262777 0.3309343 0.3481520 0.3697838 0.3958824 0.4071616 0.4234608 0.4448449 0.4636821 0.4721078 0.5268103 0.5470614 0.5917312 0.6006513 0.8065883 0.8552874 0.8682333 0.9211547 0.9519587 1.0303386 1.0974052 1.1195121 1.1325364 1.1436854 1.1673457 1.2065036 1.2074389 1.2151891 1.2334352 1.2854616 1.2987612 1.3170913 1.3343716 1.4217627 1.4915125 1.5192844 1.5637987 1.5985528 1.6858374 1.6918786 1.7024263 1.7591959 1.8254157 1.8710974 1.8921575 1.9792923 1.9901250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.24000 910 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850077 -3.3850076 -3.3800868 -3.3800861 -3.3761742 -3.3761733 -2.0033751 -2.0033371 -2.0031678 -2.0031559 -2.0029431 -2.0029207 -2.0023395 -2.0023182 -2.0021547 -2.0020703 -1.4529166 -0.4180941 -0.3888285 -0.3671759 -0.2102432 -0.2091873 0.2066193 0.2091383 0.3253794 0.3307021 0.3490007 0.3731871 0.3952190 0.4062944 0.4207692 0.4439582 0.4661982 0.4723235 0.5200854 0.5375810 0.5871747 0.5937016 0.8131665 0.8593402 0.8739316 0.9313784 0.9542905 1.0311830 1.1075778 1.1243123 1.1291536 1.1395176 1.1721914 1.2055508 1.2065752 1.2158724 1.2323855 1.2845991 1.2909411 1.3262317 1.3446037 1.4354478 1.4940417 1.5270319 1.5823224 1.6064389 1.6699203 1.6906194 1.7066134 1.7612796 1.8210618 1.8722542 1.8832149 1.9673035 1.9832925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.24000 911 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851973 -3.3850278 -3.3800702 -3.3799035 -3.3761918 -3.3761545 -2.0033703 -2.0033499 -2.0031769 -2.0031617 -2.0029384 -2.0029218 -2.0023486 -2.0023395 -2.0021585 -2.0020753 -1.4526685 -0.4160574 -0.3920606 -0.3666956 -0.2100389 -0.2078204 0.2042531 0.2091528 0.3238338 0.3304516 0.3496380 0.3758362 0.3946240 0.4063685 0.4184376 0.4440860 0.4680519 0.4727659 0.5137102 0.5287885 0.5832802 0.5875104 0.8177172 0.8667545 0.8809592 0.9379997 0.9614984 1.0246253 1.0999398 1.1303323 1.1370995 1.1414034 1.1757812 1.2026476 1.2053297 1.2153283 1.2305254 1.2720123 1.2940962 1.3387497 1.3589265 1.4449615 1.4936370 1.5283152 1.5825871 1.6301167 1.6609754 1.6861048 1.7203633 1.7658402 1.8184683 1.8588811 1.8872777 1.9518475 1.9714150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.24000 912 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853484 -3.3850444 -3.3800574 -3.3797595 -3.3762058 -3.3761399 -2.0033877 -2.0033527 -2.0031814 -2.0031666 -2.0029478 -2.0029325 -2.0023705 -2.0023515 -2.0021677 -2.0020826 -1.4524720 -0.4137454 -0.3952585 -0.3663622 -0.2103087 -0.2063383 0.2013778 0.2107026 0.3224274 0.3297809 0.3501480 0.3775847 0.3941566 0.4072159 0.4164263 0.4454107 0.4679838 0.4741695 0.5080118 0.5213810 0.5787743 0.5836836 0.8200552 0.8780176 0.8874208 0.9410061 0.9721415 1.0133540 1.0885605 1.1336906 1.1414204 1.1530524 1.1767765 1.1998315 1.2040079 1.2140668 1.2289172 1.2604247 1.2973936 1.3517776 1.3767261 1.4487916 1.4908699 1.5234796 1.5794281 1.6454097 1.6631096 1.6901797 1.7355425 1.7719604 1.8169894 1.8465394 1.8880890 1.9363654 1.9578589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.56000 0.36000 0.24000 913 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3850561 -3.3800481 -3.3796532 -3.3762157 -3.3761292 -2.0033963 -2.0033462 -2.0031779 -2.0031677 -2.0029545 -2.0029295 -2.0023917 -2.0023386 -2.0021729 -2.0020769 -1.4523297 -0.4112432 -0.3983674 -0.3661469 -0.2105618 -0.2052267 0.1992721 0.2121818 0.3214309 0.3288555 0.3505489 0.3785626 0.3938291 0.4084929 0.4146996 0.4479913 0.4659716 0.4760062 0.5036128 0.5157278 0.5744495 0.5817771 0.8209764 0.8911381 0.8930135 0.9411510 0.9821278 1.0019868 1.0788966 1.1330104 1.1450788 1.1637037 1.1791866 1.1971746 1.2039622 1.2123589 1.2272499 1.2512016 1.2998695 1.3642379 1.3962833 1.4476272 1.4845940 1.5157981 1.5770768 1.6465940 1.6744639 1.7003977 1.7535168 1.7783102 1.8146185 1.8378268 1.8835784 1.9233786 1.9445741 1.9896123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.110 76.335 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.38000 0.24000 914 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855246 -3.3850625 -3.3800424 -3.3795891 -3.3762217 -3.3761227 -2.0034012 -2.0033391 -2.0031714 -2.0031679 -2.0029483 -2.0029341 -2.0023897 -2.0023407 -2.0021701 -2.0020873 -1.4522436 -0.4087434 -0.4012200 -0.3660274 -0.2107345 -0.2045427 0.1980044 0.2132204 0.3208868 0.3280478 0.3508119 0.3790146 0.3936380 0.4098123 0.4132563 0.4514556 0.4627486 0.4773448 0.5010728 0.5120521 0.5715731 0.5808019 0.8212559 0.8949163 0.9064609 0.9370612 0.9867689 0.9965703 1.0726268 1.1297324 1.1473783 1.1711971 1.1840131 1.1947558 1.2038093 1.2110451 1.2249679 1.2455560 1.3012943 1.3742931 1.4141490 1.4448351 1.4741303 1.5097280 1.5762679 1.6460729 1.6826416 1.7086805 1.7738905 1.7833345 1.8081298 1.8330875 1.8770611 1.9143498 1.9337948 1.9819804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 809.798 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.40000 0.24000 915 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850644 -3.3800411 -3.3795665 -3.3762234 -3.3761203 -2.0033798 -2.0033388 -2.0031660 -2.0031658 -2.0029400 -2.0029357 -2.0023906 -2.0023496 -2.0021686 -2.0020874 -1.4522147 -0.4072531 -0.4028260 -0.3659891 -0.2107954 -0.2043118 0.1975820 0.2135929 0.3207225 0.3277260 0.3509031 0.3791427 0.3935770 0.4105944 0.4124535 0.4538323 0.4604315 0.4778281 0.5003144 0.5107338 0.5705776 0.5804962 0.8213083 0.8958736 0.9151330 0.9319421 0.9863962 0.9969452 1.0705147 1.1279294 1.1481083 1.1744998 1.1856991 1.1949852 1.2031067 1.2108403 1.2237061 1.2437812 1.3017266 1.3783205 1.4222242 1.4447915 1.4666592 1.5076363 1.5762267 1.6458949 1.6856085 1.7114586 1.7853009 1.7895702 1.7981656 1.8318506 1.8741381 1.9112167 1.9293319 1.9797810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.24000 916 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845427 -3.3845101 -3.3804955 -3.3804625 -3.3766274 -3.3757540 -2.0032876 -2.0032238 -2.0031920 -2.0031734 -2.0031688 -2.0030769 -2.0023189 -2.0022786 -2.0021858 -2.0021378 -1.4591130 -0.3971744 -0.3910689 -0.3552927 -0.2768266 -0.1899312 0.2280327 0.2818245 0.3099094 0.3110906 0.3408330 0.3663411 0.3691506 0.4519479 0.4637979 0.4830704 0.4867412 0.4892512 0.5772386 0.5890977 0.6828960 0.6926010 0.7312758 0.8294040 0.8697047 0.9113084 0.9483295 0.9777812 0.9953941 1.0221402 1.0660371 1.0823816 1.1049285 1.1453707 1.1612131 1.1757552 1.2115819 1.2485145 1.2724759 1.2812793 1.3013113 1.3452287 1.3595397 1.5160102 1.5926327 1.6313353 1.6538814 1.6654515 1.6994367 1.7369409 1.7787096 1.8882607 1.9064146 1.9143458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.24000 917 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847127 -3.3845054 -3.3804956 -3.3802905 -3.3766459 -3.3757364 -2.0032786 -2.0032172 -2.0031869 -2.0031732 -2.0031547 -2.0030715 -2.0023091 -2.0022714 -2.0021840 -2.0021356 -1.4593799 -0.3976533 -0.3873688 -0.3560544 -0.2810746 -0.1882317 0.2239405 0.2849754 0.3086536 0.3112540 0.3458612 0.3639534 0.3712548 0.4530366 0.4629281 0.4855378 0.4898759 0.4933047 0.5717694 0.5958101 0.6825122 0.6959707 0.7277116 0.8313379 0.8639236 0.9107876 0.9490983 0.9785623 0.9802196 1.0198771 1.0659648 1.0891762 1.1109856 1.1484364 1.1690947 1.1715312 1.2014297 1.2424170 1.2699912 1.2800283 1.3041514 1.3477774 1.3631281 1.5085265 1.5870264 1.6224460 1.6473117 1.6645880 1.6982505 1.7207321 1.7730042 1.8859872 1.9159787 1.9274994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.84000 0.24000 918 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848597 -3.3844900 -3.3805073 -3.3801419 -3.3766602 -3.3757225 -2.0032633 -2.0032056 -2.0031729 -2.0031672 -2.0031549 -2.0030659 -2.0022849 -2.0022743 -2.0021825 -2.0021273 -1.4595925 -0.3986110 -0.3829096 -0.3574862 -0.2845601 -0.1868337 0.2204562 0.2872914 0.3075580 0.3120114 0.3490861 0.3618054 0.3740997 0.4541316 0.4619193 0.4875537 0.4924222 0.4973305 0.5660162 0.6030721 0.6779044 0.6975393 0.7293034 0.8340409 0.8580146 0.9121548 0.9501632 0.9636660 0.9759912 1.0215934 1.0651868 1.0942597 1.1256813 1.1471276 1.1635755 1.1767725 1.1967984 1.2361636 1.2686749 1.2780350 1.3054662 1.3439483 1.3802347 1.4972660 1.5824375 1.6055456 1.6388212 1.6698909 1.6945594 1.7093264 1.7749242 1.8782727 1.9314254 1.9401806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.24000 919 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849658 -3.3844779 -3.3805167 -3.3800339 -3.3766713 -3.3757123 -2.0032390 -2.0032025 -2.0031784 -2.0031579 -2.0031468 -2.0030817 -2.0022816 -2.0022559 -2.0021855 -2.0021264 -1.4597470 -0.3994161 -0.3785352 -0.3594916 -0.2871480 -0.1857932 0.2178285 0.2887700 0.3067574 0.3129531 0.3509140 0.3601010 0.3768893 0.4552083 0.4609026 0.4890389 0.4943756 0.5008768 0.5607349 0.6103408 0.6704769 0.6990145 0.7331079 0.8336105 0.8568904 0.9152982 0.9468034 0.9525096 0.9706808 1.0246191 1.0686001 1.0950907 1.1424469 1.1435993 1.1605100 1.1758705 1.1962702 1.2297802 1.2682271 1.2757438 1.3057133 1.3406841 1.4012145 1.4850729 1.5717639 1.5978843 1.6277942 1.6728067 1.6888910 1.7036136 1.7819169 1.8729533 1.9372710 1.9568719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1123.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.88000 0.24000 920 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850310 -3.3844708 -3.3805226 -3.3799687 -3.3766779 -3.3757062 -2.0032410 -2.0032079 -2.0031926 -2.0031540 -2.0031367 -2.0030792 -2.0022890 -2.0022706 -2.0021805 -2.0021374 -1.4598408 -0.3999283 -0.3748612 -0.3616821 -0.2887387 -0.1851517 0.2162011 0.2895513 0.3062743 0.3137031 0.3518492 0.3589669 0.3788756 0.4561441 0.4600232 0.4899466 0.4956258 0.5034313 0.5568817 0.6164154 0.6635817 0.7001793 0.7364386 0.8304783 0.8599824 0.9200350 0.9364832 0.9481381 0.9681246 1.0265428 1.0757257 1.0917404 1.1394507 1.1517470 1.1665092 1.1741915 1.1922992 1.2255855 1.2688314 1.2732666 1.3054478 1.3387039 1.4213867 1.4736531 1.5583857 1.5993726 1.6164426 1.6731620 1.6870669 1.6996796 1.7887734 1.8703163 1.9363170 1.9731577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.90000 0.24000 921 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850528 -3.3844683 -3.3805246 -3.3799474 -3.3766803 -3.3757040 -2.0032464 -2.0032113 -2.0031893 -2.0031462 -2.0031411 -2.0030656 -2.0022906 -2.0022645 -2.0021728 -2.0021360 -1.4598723 -0.4001030 -0.3732014 -0.3628385 -0.2892750 -0.1849350 0.2156500 0.2897943 0.3061116 0.3139860 0.3521446 0.3585594 0.3795873 0.4565771 0.4596142 0.4902486 0.4960554 0.5043871 0.5554496 0.6189952 0.6606317 0.7006186 0.7377341 0.8289160 0.8618133 0.9251055 0.9290160 0.9462714 0.9676305 1.0271371 1.0832902 1.0857239 1.1378334 1.1528682 1.1706044 1.1802828 1.1841355 1.2242423 1.2704800 1.2710722 1.3052509 1.3380602 1.4315656 1.4674324 1.5525448 1.6026576 1.6097588 1.6729347 1.6872820 1.6976256 1.7915526 1.8696486 1.9350644 1.9806167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.04000 0.26000 922 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844874 -3.3839264 -3.3810856 -3.3805310 -3.3765542 -3.3758215 -2.0033014 -2.0032452 -2.0031896 -2.0031685 -2.0031602 -2.0030817 -2.0023349 -2.0022891 -2.0021888 -2.0021301 -1.4581268 -0.4071315 -0.3890336 -0.3551959 -0.2616504 -0.1962662 0.2387111 0.2716621 0.3122105 0.3139111 0.3233734 0.3639197 0.3759556 0.4477981 0.4644290 0.4740532 0.4759744 0.4791173 0.5739452 0.5908031 0.6725860 0.6748146 0.7543193 0.8352786 0.8721962 0.9106032 0.9542642 0.9595553 1.0229984 1.0425864 1.0553699 1.0943187 1.0998435 1.1322242 1.1558488 1.1905891 1.2482471 1.2613417 1.2751299 1.2824032 1.2972983 1.3338547 1.3877496 1.5086816 1.5732883 1.6168134 1.6806920 1.6953583 1.7263405 1.7763588 1.8209355 1.8554480 1.8858039 1.9349624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.06000 0.26000 923 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845180 -3.3836344 -3.3813811 -3.3805058 -3.3765238 -3.3758492 -2.0033162 -2.0032559 -2.0031893 -2.0031647 -2.0031543 -2.0030747 -2.0023313 -2.0022787 -2.0021676 -2.0021224 -1.4577302 -0.4109204 -0.3868468 -0.3561795 -0.2562576 -0.1984151 0.2387033 0.2708714 0.3095123 0.3146750 0.3218019 0.3629805 0.3793647 0.4457002 0.4628001 0.4706928 0.4726695 0.4764166 0.5708525 0.5929213 0.6635601 0.6715668 0.7614471 0.8439865 0.8706495 0.9055671 0.9461544 0.9711347 1.0165377 1.0487995 1.0625159 1.0800831 1.1058270 1.1478455 1.1609032 1.1946135 1.2566769 1.2629162 1.2745727 1.2848733 1.3012553 1.3347930 1.4007845 1.4993200 1.5453967 1.6221473 1.6887474 1.7093359 1.7390841 1.7876081 1.8291353 1.8521027 1.8835110 1.9421926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.08000 0.26000 924 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845511 -3.3833212 -3.3816969 -3.3804780 -3.3764922 -3.3758786 -2.0033166 -2.0032643 -2.0031937 -2.0031570 -2.0031379 -2.0030578 -2.0023144 -2.0022810 -2.0021599 -2.0021196 -1.4573073 -0.4143283 -0.3845193 -0.3576125 -0.2508033 -0.2005027 0.2360147 0.2713350 0.3042698 0.3164194 0.3236287 0.3620291 0.3828395 0.4427969 0.4602371 0.4673724 0.4702215 0.4737553 0.5687328 0.5937077 0.6541025 0.6682761 0.7664342 0.8516336 0.8736622 0.8988647 0.9406608 0.9797409 1.0107756 1.0466184 1.0671977 1.0773453 1.1192612 1.1587603 1.1726110 1.1985982 1.2527944 1.2699847 1.2783231 1.2866030 1.3088925 1.3384819 1.4148782 1.4870621 1.5176042 1.6248829 1.6938659 1.7271577 1.7438913 1.7999726 1.8355805 1.8506700 1.8901739 1.9409205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.10000 0.26000 925 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845865 -3.3829925 -3.3820304 -3.3804488 -3.3764588 -3.3759094 -2.0033192 -2.0032713 -2.0031925 -2.0031570 -2.0031215 -2.0030422 -2.0023163 -2.0022866 -2.0021568 -2.0021170 -1.4568652 -0.4172770 -0.3821461 -0.3594303 -0.2454175 -0.2024501 0.2316075 0.2705451 0.3011481 0.3186323 0.3264776 0.3609435 0.3862684 0.4390320 0.4570963 0.4642334 0.4683109 0.4712181 0.5672462 0.5932791 0.6451190 0.6642758 0.7690931 0.8543887 0.8845774 0.8916598 0.9380144 0.9801261 1.0069104 1.0419590 1.0706208 1.0892513 1.1346470 1.1643202 1.1881980 1.2021666 1.2455555 1.2743141 1.2851156 1.2884617 1.3184437 1.3450925 1.4290880 1.4729224 1.4919008 1.6259679 1.6966089 1.7375015 1.7474301 1.8102342 1.8435473 1.8537876 1.8979180 1.9334363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.12000 0.26000 926 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846230 -3.3826534 -3.3823752 -3.3804189 -3.3764246 -3.3759415 -2.0033204 -2.0032882 -2.0031946 -2.0031567 -2.0031040 -2.0030250 -2.0023134 -2.0022911 -2.0021573 -2.0021134 -1.4564110 -0.4197182 -0.3798051 -0.3615737 -0.2402136 -0.2041896 0.2265432 0.2664627 0.3019681 0.3211801 0.3297393 0.3597000 0.3895318 0.4346028 0.4535610 0.4614349 0.4662113 0.4693484 0.5658403 0.5918005 0.6371780 0.6590176 0.7700514 0.8552438 0.8833871 0.9010266 0.9353496 0.9756923 1.0036371 1.0445781 1.0758723 1.1058142 1.1496049 1.1686121 1.2003133 1.2072005 1.2370185 1.2765420 1.2881576 1.2948880 1.3281565 1.3556180 1.4413764 1.4595045 1.4702248 1.6267030 1.6962134 1.7288129 1.7633036 1.8171526 1.8412704 1.8717783 1.8941616 1.9297816 1.9974211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1001.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.14000 0.26000 927 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846604 -3.3827251 -3.3823094 -3.3803880 -3.3763901 -3.3759747 -2.0033201 -2.0033072 -2.0031976 -2.0031699 -2.0030597 -2.0030104 -2.0023110 -2.0022872 -2.0021671 -2.0021055 -1.4559523 -0.4216215 -0.3775648 -0.3639906 -0.2352858 -0.2056711 0.2215272 0.2598413 0.3055597 0.3239606 0.3331814 0.3583896 0.3924838 0.4298360 0.4496738 0.4591647 0.4634390 0.4685558 0.5638460 0.5894154 0.6306961 0.6520595 0.7705665 0.8560912 0.8771926 0.9151064 0.9302619 0.9768813 1.0007896 1.0518200 1.0829842 1.1248553 1.1628031 1.1721966 1.2058306 1.2148844 1.2281925 1.2777250 1.2891468 1.3028521 1.3367850 1.3699051 1.4411518 1.4490728 1.4648324 1.6281363 1.6896657 1.7211152 1.7771893 1.8177674 1.8408313 1.8673401 1.8969306 1.9378459 1.9912096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.16000 0.26000 928 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846972 -3.3830763 -3.3819652 -3.3803576 -3.3763552 -3.3760071 -2.0033244 -2.0033172 -2.0031953 -2.0031698 -2.0030448 -2.0030096 -2.0023085 -2.0022922 -2.0021682 -2.0021011 -1.4554964 -0.4229713 -0.3754847 -0.3666359 -0.2307069 -0.2068684 0.2169936 0.2521887 0.3101283 0.3268091 0.3365939 0.3572601 0.3949504 0.4250359 0.4455124 0.4575805 0.4603562 0.4684472 0.5607046 0.5862004 0.6257914 0.6433353 0.7718771 0.8559305 0.8740834 0.9103990 0.9393699 0.9842614 1.0009775 1.0606176 1.0917568 1.1448188 1.1713505 1.1765411 1.2086424 1.2166109 1.2227873 1.2784211 1.2893382 1.3089838 1.3444794 1.3838776 1.4323944 1.4434655 1.4761592 1.6308183 1.6764272 1.7180551 1.7854765 1.8119175 1.8396849 1.8463348 1.9088823 1.9539502 1.9852591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.18000 0.26000 929 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847337 -3.3834216 -3.3816270 -3.3803275 -3.3763204 -3.3760392 -2.0033348 -2.0033210 -2.0031925 -2.0031636 -2.0030243 -2.0029974 -2.0023045 -2.0022852 -2.0021654 -2.0020937 -1.4550503 -0.4237630 -0.3736159 -0.3694659 -0.2265248 -0.2077816 0.2132168 0.2443708 0.3146652 0.3293963 0.3396910 0.3567662 0.3967716 0.4204543 0.4412253 0.4568296 0.4572857 0.4687058 0.5562082 0.5820962 0.6220897 0.6333274 0.7746776 0.8535182 0.8756219 0.8987559 0.9529320 0.9906555 1.0099827 1.0698929 1.1019239 1.1642079 1.1723174 1.1828688 1.2070956 1.2132924 1.2234378 1.2792179 1.2884238 1.3121199 1.3528174 1.3866675 1.4319518 1.4530496 1.4880499 1.6344413 1.6614062 1.7169096 1.7790583 1.8094788 1.8176153 1.8484885 1.9159059 1.9664061 1.9893083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.20000 0.26000 930 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837576 -3.3812995 -3.3802988 -3.3762876 -3.3760701 -2.0033477 -2.0033267 -2.0031914 -2.0031670 -2.0030031 -2.0029785 -2.0022963 -2.0022849 -2.0021571 -2.0020858 -1.4546210 -0.4240030 -0.3725826 -0.3718557 -0.2227648 -0.2084355 0.2103634 0.2368176 0.3187341 0.3311997 0.3422069 0.3574676 0.3978379 0.4162875 0.4369866 0.4543056 0.4570749 0.4691597 0.5505609 0.5769148 0.6186218 0.6231173 0.7790737 0.8505658 0.8785126 0.8910281 0.9611276 0.9977958 1.0266093 1.0792145 1.1130327 1.1682550 1.1812592 1.1844287 1.2028273 1.2147969 1.2227098 1.2805907 1.2866193 1.3137552 1.3614827 1.3764598 1.4466782 1.4725226 1.4988818 1.6334034 1.6533542 1.7151151 1.7591733 1.7901668 1.8225462 1.8484182 1.9206140 1.9679688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.22000 0.26000 931 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848024 -3.3840762 -3.3809887 -3.3802708 -3.3762559 -3.3760999 -2.0033517 -2.0033283 -2.0031881 -2.0031679 -2.0029824 -2.0029679 -2.0022904 -2.0022803 -2.0021605 -2.0020789 -1.4542149 -0.4237084 -0.3756143 -0.3705628 -0.2194361 -0.2088698 0.2085128 0.2297673 0.3221709 0.3317302 0.3441737 0.3595662 0.3981529 0.4127056 0.4329565 0.4516312 0.4582153 0.4696921 0.5441551 0.5704053 0.6122462 0.6160223 0.7848693 0.8491131 0.8749386 0.8948185 0.9631511 1.0087152 1.0460705 1.0884242 1.1245309 1.1598189 1.1774273 1.1946469 1.2037525 1.2145086 1.2244935 1.2826257 1.2859783 1.3157565 1.3536698 1.3804314 1.4660766 1.4964635 1.5097022 1.6224341 1.6592393 1.7103996 1.7352280 1.7733985 1.8273900 1.8497689 1.9205317 1.9717269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 655.067 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.24000 0.26000 932 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848336 -3.3843742 -3.3806991 -3.3802454 -3.3762265 -3.3761275 -2.0033732 -2.0033313 -2.0031857 -2.0031710 -2.0029761 -2.0029421 -2.0023138 -2.0022865 -2.0021701 -2.0020681 -1.4538381 -0.4229057 -0.3788354 -0.3694381 -0.2165553 -0.2091123 0.2076606 0.2233664 0.3248825 0.3310316 0.3457737 0.3626381 0.3978472 0.4098295 0.4292590 0.4493372 0.4601275 0.4702170 0.5373934 0.5624845 0.6041653 0.6110632 0.7918103 0.8499423 0.8700065 0.9046682 0.9622435 1.0201039 1.0662643 1.0971777 1.1347608 1.1484027 1.1676796 1.2022845 1.2061756 1.2127068 1.2288748 1.2828475 1.2899464 1.3185470 1.3368612 1.3948849 1.4846641 1.5117852 1.5305184 1.6109382 1.6701677 1.6992654 1.7145887 1.7619774 1.8257132 1.8567310 1.9131418 1.9798534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.26000 0.26000 933 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846471 -3.3804356 -3.3802219 -3.3761992 -3.3761529 -2.0033929 -2.0033292 -2.0031876 -2.0031695 -2.0029595 -2.0029335 -2.0023096 -2.0023057 -2.0021541 -2.0020719 -1.4534961 -0.4216302 -0.3821402 -0.3685499 -0.2142021 -0.2091194 0.2077131 0.2177204 0.3265618 0.3298543 0.3470012 0.3660523 0.3971564 0.4077455 0.4259632 0.4475460 0.4625463 0.4706796 0.5306053 0.5535003 0.5975709 0.6051930 0.7995981 0.8526363 0.8677372 0.9165661 0.9606720 1.0284744 1.0859810 1.1052833 1.1342633 1.1412309 1.1623864 1.2053824 1.2081402 1.2121551 1.2317473 1.2837916 1.2965479 1.3167997 1.3277064 1.4107648 1.4980730 1.5201298 1.5579288 1.6032447 1.6779087 1.6877588 1.6998664 1.7563489 1.8215433 1.8663473 1.9007170 1.9852697 1.9872360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.26000 934 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848878 -3.3848876 -3.3802008 -3.3802007 -3.3761749 -3.3761743 -2.0033714 -2.0033295 -2.0031765 -2.0031646 -2.0029448 -2.0029217 -2.0023324 -2.0023030 -2.0021544 -2.0020607 -1.4531936 -0.4199248 -0.3855043 -0.3678763 -0.2126148 -0.2086794 0.2084266 0.2129768 0.3261934 0.3296838 0.3478163 0.3693018 0.3963364 0.4065174 0.4230748 0.4464095 0.4650814 0.4711096 0.5240511 0.5442010 0.5923362 0.5986689 0.8076136 0.8561501 0.8694621 0.9292262 0.9596650 1.0310108 1.1016443 1.1118707 1.1254105 1.1389449 1.1660274 1.2061855 1.2077445 1.2137666 1.2314518 1.2860140 1.2957012 1.3138897 1.3340430 1.4258472 1.5035344 1.5269921 1.5775216 1.6059362 1.6671459 1.6879604 1.6998032 1.7556420 1.8180740 1.8755429 1.8862840 1.9705704 1.9830433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.26000 935 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850956 -3.3849102 -3.3801825 -3.3800001 -3.3761942 -3.3761532 -2.0033687 -2.0033363 -2.0031739 -2.0031572 -2.0029555 -2.0029231 -2.0023468 -2.0023164 -2.0021620 -2.0020629 -1.4529350 -0.4178419 -0.3889030 -0.3673864 -0.2119680 -0.2076350 0.2080471 0.2106917 0.3245750 0.3300596 0.3482910 0.3720229 0.3955519 0.4061531 0.4205565 0.4460755 0.4669670 0.4718427 0.5179300 0.5354166 0.5875880 0.5925900 0.8146739 0.8610151 0.8746982 0.9405997 0.9607905 1.0261731 1.0996547 1.1189296 1.1300716 1.1397654 1.1709807 1.2042630 1.2065750 1.2151045 1.2286731 1.2807659 1.2922794 1.3242889 1.3449336 1.4377657 1.5030834 1.5293426 1.5783025 1.6245508 1.6613836 1.6832243 1.7142404 1.7585802 1.8159738 1.8708227 1.8830960 1.9537695 1.9719226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.32000 0.26000 936 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849279 -3.3801681 -3.3798358 -3.3762097 -3.3761369 -2.0033811 -2.0033374 -2.0031761 -2.0031630 -2.0029480 -2.0029327 -2.0023556 -2.0023197 -2.0021643 -2.0020670 -1.4527238 -0.4154424 -0.3923051 -0.3670465 -0.2118974 -0.2063568 0.2051837 0.2119890 0.3229874 0.3300011 0.3485698 0.3740204 0.3949039 0.4065851 0.4183607 0.4466908 0.4672124 0.4734049 0.5125076 0.5278128 0.5822172 0.5884867 0.8195630 0.8691437 0.8813330 0.9467625 0.9667518 1.0156223 1.0896456 1.1243603 1.1381347 1.1483477 1.1738013 1.2012764 1.2052456 1.2145308 1.2265049 1.2689535 1.2953998 1.3372218 1.3598300 1.4441358 1.4987502 1.5263460 1.5731105 1.6412116 1.6610287 1.6909237 1.7295276 1.7644563 1.8153187 1.8575688 1.8854319 1.9383712 1.9578952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 899.899 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.34000 0.26000 937 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3849417 -3.3801569 -3.3797095 -3.3762216 -3.3761243 -2.0033874 -2.0033394 -2.0031793 -2.0031641 -2.0029563 -2.0029303 -2.0023765 -2.0023075 -2.0021686 -2.0020641 -1.4525628 -0.4128056 -0.3956617 -0.3668242 -0.2120211 -0.2052276 0.2028239 0.2135681 0.3217632 0.3295101 0.3487627 0.3752887 0.3944172 0.4075922 0.4164437 0.4483487 0.4658699 0.4752875 0.5081847 0.5217994 0.5769319 0.5861165 0.8221622 0.8807340 0.8876421 0.9472814 0.9754274 1.0034671 1.0811129 1.1278341 1.1417830 1.1586438 1.1765566 1.1994374 1.2034826 1.2124330 1.2255588 1.2584864 1.2982037 1.3503384 1.3777879 1.4439137 1.4904092 1.5208344 1.5689662 1.6462168 1.6697478 1.7042586 1.7473885 1.7717901 1.8149161 1.8473824 1.8806092 1.9274498 1.9439082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.36000 0.26000 938 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854852 -3.3849510 -3.3801489 -3.3796248 -3.3762293 -3.3761156 -2.0034053 -2.0033317 -2.0031690 -2.0031607 -2.0029560 -2.0029275 -2.0023910 -2.0023263 -2.0021717 -2.0020707 -1.4524543 -0.4100700 -0.3988608 -0.3666924 -0.2121666 -0.2044155 0.2012385 0.2148501 0.3209895 0.3288676 0.3489034 0.3759784 0.3940951 0.4088391 0.4148114 0.4509172 0.4634128 0.4767399 0.5053786 0.5175724 0.5729254 0.5847365 0.8232847 0.8918341 0.8947621 0.9436833 0.9807797 0.9952010 1.0761567 1.1288818 1.1411226 1.1660287 1.1824614 1.1976475 1.2027347 1.2101739 1.2245610 1.2505776 1.2999865 1.3623567 1.3964701 1.4390210 1.4779365 1.5162747 1.5672856 1.6465910 1.6810086 1.7139240 1.7682648 1.7785379 1.8125866 1.8412948 1.8716898 1.9178707 1.9338310 1.9880995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.26000 939 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855294 -3.3849556 -3.3801450 -3.3795816 -3.3762337 -3.3761108 -2.0033917 -2.0033262 -2.0031696 -2.0031582 -2.0029596 -2.0029421 -2.0023882 -2.0023158 -2.0021718 -2.0020772 -1.4523997 -0.4077121 -0.4014451 -0.3666316 -0.2122561 -0.2039943 0.2004467 0.2155631 0.3206335 0.3284222 0.3489816 0.3762719 0.3939372 0.4098779 0.4136502 0.4536752 0.4606750 0.4774802 0.5041318 0.5153240 0.5707913 0.5840835 0.8236722 0.8946333 0.9060436 0.9373025 0.9809421 0.9936484 1.0745269 1.1277020 1.1398831 1.1715482 1.1857801 1.1983804 1.2017108 1.2090088 1.2232341 1.2462695 1.3009306 1.3706293 1.4106277 1.4346756 1.4657694 1.5139216 1.5670468 1.6467178 1.6880099 1.7182796 1.7825284 1.7877779 1.8058573 1.8383279 1.8659573 1.9094718 1.9291906 1.9817425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.26000 940 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844519 -3.3844126 -3.3805960 -3.3805567 -3.3766054 -3.3757742 -2.0033011 -2.0032295 -2.0031916 -2.0031710 -2.0031552 -2.0030881 -2.0023266 -2.0022823 -2.0021870 -2.0021368 -1.4588146 -0.3993411 -0.3920812 -0.3548581 -0.2716664 -0.1921264 0.2325584 0.2776255 0.3114182 0.3114651 0.3350187 0.3665781 0.3697972 0.4505915 0.4648603 0.4803125 0.4835495 0.4854090 0.5825889 0.5834866 0.6792653 0.6879921 0.7379637 0.8271475 0.8734224 0.9119717 0.9464856 0.9712695 1.0122998 1.0283076 1.0589786 1.0875571 1.1062009 1.1389467 1.1554093 1.1812366 1.2218616 1.2543054 1.2753792 1.2806298 1.2991466 1.3398730 1.3668027 1.5141464 1.5964693 1.6211076 1.6642392 1.6735107 1.7032894 1.7516413 1.7933252 1.8756595 1.9049486 1.9094832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.26000 941 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846362 -3.3844085 -3.3805954 -3.3803702 -3.3766262 -3.3757547 -2.0032877 -2.0032224 -2.0031892 -2.0031720 -2.0031553 -2.0030729 -2.0023183 -2.0022755 -2.0021860 -2.0021368 -1.4590940 -0.3974596 -0.3908956 -0.3556293 -0.2759760 -0.1903035 0.2285954 0.2809159 0.3100017 0.3116125 0.3399314 0.3664222 0.3695629 0.4517699 0.4641827 0.4830040 0.4863677 0.4895761 0.5768990 0.5898402 0.6801057 0.6913850 0.7328915 0.8285491 0.8688897 0.9111710 0.9475104 0.9756395 0.9965463 1.0238170 1.0643252 1.0872300 1.1097265 1.1425246 1.1659726 1.1756598 1.2100076 1.2488552 1.2729804 1.2808665 1.3018700 1.3455173 1.3635830 1.5082691 1.5902970 1.6224259 1.6559517 1.6750988 1.6997074 1.7366163 1.7825671 1.8784840 1.9047575 1.9202047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 977.598 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.82000 0.26000 942 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848025 -3.3843907 -3.3806092 -3.3802021 -3.3766425 -3.3757389 -2.0032723 -2.0032173 -2.0031753 -2.0031697 -2.0031548 -2.0030699 -2.0022911 -2.0022811 -2.0021831 -2.0021255 -1.4593236 -0.3978175 -0.3871150 -0.3570661 -0.2796162 -0.1887474 0.2249852 0.2835714 0.3087906 0.3122427 0.3433575 0.3641582 0.3723830 0.4529761 0.4632387 0.4852814 0.4888074 0.4936559 0.5707390 0.5970370 0.6772246 0.6928279 0.7322864 0.8319806 0.8622553 0.9128788 0.9497485 0.9740270 0.9810901 1.0228520 1.0636509 1.0938167 1.1196223 1.1422753 1.1668708 1.1773456 1.2016893 1.2424429 1.2715535 1.2803864 1.3036914 1.3443610 1.3746333 1.4979484 1.5852573 1.6105757 1.6484003 1.6835384 1.6972353 1.7237431 1.7775197 1.8701498 1.9201832 1.9291859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1314.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.26000 943 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849297 -3.3843773 -3.3806202 -3.3800733 -3.3766553 -3.3757271 -2.0032471 -2.0032076 -2.0031752 -2.0031674 -2.0031493 -2.0030802 -2.0022894 -2.0022737 -2.0021866 -2.0021336 -1.4594995 -0.3985916 -0.3827213 -0.3591099 -0.2824567 -0.1875213 0.2220668 0.2854343 0.3078701 0.3131043 0.3455052 0.3621715 0.3754087 0.4542177 0.4621886 0.4870653 0.4908742 0.4972570 0.5648046 0.6047326 0.6702451 0.6943875 0.7347223 0.8339873 0.8584967 0.9167165 0.9500762 0.9650491 0.9706953 1.0247677 1.0650160 1.0977132 1.1334207 1.1418312 1.1603360 1.1800144 1.1983392 1.2360730 1.2709376 1.2789264 1.3045112 1.3404421 1.3939630 1.4860972 1.5756756 1.6020491 1.6392953 1.6868022 1.6954077 1.7167180 1.7789178 1.8633697 1.9322434 1.9394821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.26000 944 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850158 -3.3843678 -3.3806275 -3.3799867 -3.3766643 -3.3757188 -2.0032405 -2.0032112 -2.0031821 -2.0031608 -2.0031450 -2.0030764 -2.0022858 -2.0022664 -2.0021843 -2.0021270 -1.4596185 -0.3992092 -0.3786073 -0.3615170 -0.2844003 -0.1866751 0.2200334 0.2865674 0.3072544 0.3139039 0.3467503 0.3607024 0.3778539 0.4553909 0.4611798 0.4882882 0.4924145 0.5000600 0.5599671 0.6121630 0.6620333 0.6959356 0.7377873 0.8319899 0.8606131 0.9219911 0.9458042 0.9536531 0.9670858 1.0266852 1.0711280 1.0963909 1.1377004 1.1465923 1.1612471 1.1785166 1.1955836 1.2307307 1.2710527 1.2775525 1.3047065 1.3374845 1.4154431 1.4746441 1.5611854 1.6015033 1.6288581 1.6837976 1.6977267 1.7123261 1.7841782 1.8602767 1.9296562 1.9587832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.26000 945 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850592 -3.3843636 -3.3806315 -3.3799438 -3.3766687 -3.3757147 -2.0032462 -2.0032195 -2.0031825 -2.0031621 -2.0031372 -2.0030736 -2.0022920 -2.0022743 -2.0021741 -2.0021338 -1.4596786 -0.3995371 -0.3757200 -0.3635215 -0.2853860 -0.1862435 0.2189917 0.2870890 0.3069495 0.3143763 0.3473367 0.3599046 0.3792001 0.4562200 0.4604548 0.4888998 0.4932448 0.5016493 0.5571948 0.6174296 0.6560647 0.6968650 0.7397765 0.8294718 0.8640364 0.9277195 0.9394844 0.9462372 0.9664379 1.0275531 1.0802086 1.0899837 1.1365195 1.1476079 1.1720958 1.1779844 1.1883421 1.2281863 1.2716362 1.2759205 1.3045198 1.3360018 1.4327266 1.4649939 1.5504239 1.6038893 1.6205396 1.6815602 1.7011355 1.7080395 1.7882389 1.8596649 1.9257664 1.9740104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.04000 0.28000 946 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843876 -3.3837948 -3.3812199 -3.3806336 -3.3765283 -3.3758462 -2.0033176 -2.0032578 -2.0031913 -2.0031752 -2.0031542 -2.0030701 -2.0023262 -2.0022785 -2.0021874 -2.0021210 -1.4578198 -0.4112397 -0.3874265 -0.3547131 -0.2567568 -0.1985396 0.2399177 0.2692225 0.3117144 0.3140283 0.3224994 0.3614627 0.3793039 0.4461491 0.4639335 0.4708446 0.4731425 0.4763150 0.5706519 0.5960075 0.6671917 0.6721623 0.7584139 0.8360823 0.8722147 0.9111956 0.9454303 0.9603810 1.0196949 1.0528273 1.0634284 1.0909245 1.1073683 1.1375760 1.1529657 1.1958707 1.2557373 1.2627813 1.2754180 1.2842254 1.2997778 1.3309087 1.4013445 1.5029496 1.5551233 1.6153220 1.6848775 1.6941659 1.7337058 1.7885268 1.8321141 1.8520903 1.8973664 1.9421427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.06000 0.28000 947 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844192 -3.3834915 -3.3815257 -3.3806067 -3.3764966 -3.3758747 -2.0033152 -2.0032594 -2.0031917 -2.0031641 -2.0031401 -2.0030606 -2.0023129 -2.0022796 -2.0021566 -2.0021173 -1.4574304 -0.4148220 -0.3851903 -0.3556700 -0.2515879 -0.2006335 0.2379361 0.2692793 0.3078459 0.3153944 0.3232601 0.3603582 0.3828263 0.4437803 0.4616543 0.4674661 0.4702944 0.4738941 0.5683965 0.5977936 0.6588062 0.6687496 0.7632559 0.8438261 0.8736443 0.9057378 0.9377065 0.9722518 1.0146817 1.0552214 1.0679673 1.0777608 1.1184625 1.1491134 1.1637784 1.1998168 1.2531131 1.2678152 1.2794956 1.2862956 1.3065352 1.3332839 1.4159086 1.4934314 1.5270410 1.6187345 1.6894291 1.7084643 1.7420278 1.8001056 1.8355303 1.8542753 1.9008989 1.9470735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.08000 0.28000 948 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844534 -3.3831698 -3.3818510 -3.3805781 -3.3764642 -3.3759047 -2.0033185 -2.0032666 -2.0031930 -2.0031546 -2.0031234 -2.0030421 -2.0023123 -2.0022839 -2.0021563 -2.0021164 -1.4570196 -0.4179569 -0.3828817 -0.3570783 -0.2464280 -0.2026123 0.2339748 0.2691776 0.3045116 0.3172777 0.3255490 0.3592941 0.3863541 0.4405106 0.4587579 0.4642111 0.4683124 0.4713274 0.5670002 0.5981415 0.6497968 0.6653968 0.7659145 0.8490781 0.8811227 0.8994480 0.9328125 0.9792771 1.0119476 1.0468894 1.0711565 1.0814516 1.1327723 1.1558927 1.1797029 1.2032348 1.2459373 1.2713386 1.2857199 1.2879502 1.3163137 1.3389530 1.4306855 1.4818878 1.5001432 1.6196929 1.6906675 1.7260438 1.7441122 1.8084862 1.8418344 1.8569553 1.9091584 1.9389204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 778.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.10000 0.28000 949 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844890 -3.3828353 -3.3821909 -3.3805486 -3.3764309 -3.3759363 -2.0033286 -2.0032873 -2.0031967 -2.0031561 -2.0031143 -2.0030360 -2.0023155 -2.0022893 -2.0021672 -2.0021153 -1.4565942 -0.4205885 -0.3805809 -0.3588773 -0.2414021 -0.2043991 0.2291239 0.2668046 0.3040025 0.3195298 0.3284230 0.3581746 0.3897680 0.4364022 0.4555513 0.4612385 0.4669614 0.4686392 0.5659909 0.5972192 0.6412656 0.6611620 0.7667000 0.8519016 0.8876459 0.8991514 0.9306914 0.9777063 1.0107692 1.0436207 1.0723078 1.0952473 1.1468898 1.1614801 1.1945544 1.2066766 1.2374492 1.2731037 1.2882682 1.2931530 1.3257534 1.3497112 1.4433605 1.4700581 1.4773772 1.6197883 1.6890960 1.7379008 1.7464694 1.8119408 1.8433741 1.8697797 1.9056998 1.9313637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.12000 0.28000 950 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845259 -3.3825388 -3.3824927 -3.3805180 -3.3763963 -3.3759689 -2.0033231 -2.0033018 -2.0031999 -2.0031557 -2.0030799 -2.0030180 -2.0023144 -2.0022910 -2.0021639 -2.0021096 -1.4561612 -0.4226793 -0.3783594 -0.3610125 -0.2366168 -0.2059321 0.2241689 0.2617878 0.3063292 0.3220857 0.3315641 0.3570118 0.3929228 0.4317560 0.4520408 0.4587474 0.4652327 0.4667886 0.5647250 0.5952186 0.6338476 0.6554458 0.7666683 0.8542230 0.8822890 0.9129294 0.9282524 0.9742580 1.0091292 1.0481338 1.0759933 1.1120821 1.1586088 1.1674209 1.2044684 1.2117178 1.2282874 1.2738836 1.2891200 1.2998081 1.3336601 1.3649004 1.4459444 1.4549014 1.4731866 1.6204174 1.6840544 1.7325363 1.7620227 1.8112126 1.8402156 1.8758824 1.8940961 1.9394120 1.9953875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.14000 0.28000 951 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845632 -3.3828900 -3.3821482 -3.3804871 -3.3763614 -3.3760022 -2.0033241 -2.0033149 -2.0031994 -2.0031703 -2.0030539 -2.0030142 -2.0023124 -2.0022931 -2.0021685 -2.0021039 -1.4557277 -0.4242080 -0.3762798 -0.3634356 -0.2321580 -0.2071697 0.2195929 0.2551912 0.3101276 0.3248304 0.3347637 0.3559528 0.3956448 0.4269228 0.4482053 0.4569215 0.4623695 0.4665218 0.5625150 0.5922781 0.6279396 0.6479683 0.7671171 0.8563212 0.8766815 0.9175271 0.9315270 0.9788226 1.0074535 1.0551610 1.0830408 1.1305470 1.1653239 1.1747424 1.2086792 1.2173778 1.2193782 1.2740853 1.2895313 1.3055658 1.3405544 1.3810586 1.4372387 1.4463335 1.4839698 1.6225940 1.6750059 1.7261634 1.7750124 1.8047240 1.8394508 1.8488236 1.9069825 1.9534719 1.9892820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.16000 0.28000 952 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845995 -3.3832388 -3.3818058 -3.3804567 -3.3763270 -3.3760345 -2.0033307 -2.0033255 -2.0031957 -2.0031695 -2.0030387 -2.0030030 -2.0023086 -2.0022950 -2.0021666 -2.0021003 -1.4553004 -0.4251644 -0.3743939 -0.3661050 -0.2280884 -0.2080950 0.2157001 0.2480037 0.3142303 0.3275233 0.3377965 0.3553275 0.3977492 0.4222011 0.4441328 0.4559363 0.4594444 0.4667516 0.5589201 0.5883904 0.6235607 0.6389762 0.7689522 0.8565101 0.8746653 0.9065425 0.9459344 0.9914287 1.0070578 1.0623882 1.0929166 1.1493084 1.1674592 1.1815332 1.2088357 1.2127183 1.2210630 1.2742164 1.2891625 1.3091423 1.3475163 1.3902734 1.4305669 1.4533142 1.4961725 1.6268160 1.6629733 1.7206148 1.7746870 1.8015054 1.8221154 1.8409792 1.9132002 1.9713636 1.9879807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.18000 0.28000 953 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846351 -3.3835799 -3.3814724 -3.3804268 -3.3762928 -3.3760662 -2.0033448 -2.0033214 -2.0031935 -2.0031633 -2.0030062 -2.0029894 -2.0023030 -2.0022875 -2.0021632 -2.0020877 -1.4548861 -0.4255495 -0.3727426 -0.3689813 -0.2244490 -0.2087137 0.2126789 0.2408063 0.3180417 0.3296878 0.3404221 0.3555992 0.3990847 0.4178247 0.4399852 0.4558471 0.4567460 0.4672347 0.5539475 0.5833810 0.6201707 0.6292673 0.7724678 0.8537696 0.8777933 0.8955495 0.9583761 1.0036352 1.0140014 1.0696525 1.1044611 1.1647185 1.1673208 1.1840001 1.2041682 1.2147519 1.2207188 1.2746505 1.2876525 1.3108581 1.3561758 1.3832366 1.4404480 1.4712012 1.5071568 1.6314008 1.6515920 1.7147998 1.7562391 1.7966999 1.8116389 1.8423178 1.9158211 1.9786363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 895.947 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.20000 0.28000 954 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846696 -3.3839073 -3.3811522 -3.3803983 -3.3762605 -3.3760970 -2.0033476 -2.0033341 -2.0031966 -2.0031675 -2.0029920 -2.0029798 -2.0022961 -2.0022864 -2.0021696 -2.0020879 -1.4544909 -0.4253758 -0.3721074 -0.3712731 -0.2212680 -0.2090455 0.2106288 0.2339288 0.3213453 0.3307454 0.3425853 0.3570919 0.3996074 0.4139882 0.4359340 0.4540449 0.4569989 0.4678398 0.5479622 0.5770189 0.6165426 0.6202344 0.7775469 0.8506598 0.8805309 0.8906933 0.9663550 1.0099278 1.0327841 1.0771251 1.1166716 1.1578537 1.1784827 1.1823035 1.2038868 1.2154006 1.2212867 1.2764623 1.2856457 1.3123613 1.3630178 1.3722005 1.4593401 1.4949437 1.5166836 1.6273116 1.6518087 1.7062179 1.7337952 1.7786065 1.8177413 1.8447628 1.9169267 1.9802585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.22000 0.28000 955 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847021 -3.3842162 -3.3808513 -3.3803715 -3.3762299 -3.3761257 -2.0033665 -2.0033381 -2.0031956 -2.0031685 -2.0029840 -2.0029777 -2.0022967 -2.0022889 -2.0021695 -2.0020835 -1.4541208 -0.4246651 -0.3752766 -0.3701692 -0.2185809 -0.2090989 0.2095698 0.2275734 0.3240967 0.3304697 0.3444008 0.3596055 0.3993987 0.4108402 0.4321307 0.4518462 0.4588362 0.4684765 0.5414272 0.5692446 0.6102373 0.6143462 0.7839514 0.8492538 0.8755907 0.8983873 0.9694380 1.0179709 1.0537339 1.0847503 1.1285738 1.1471304 1.1691388 1.1924137 1.2056323 1.2138782 1.2255888 1.2798013 1.2844294 1.3147183 1.3481648 1.3833601 1.4797806 1.5164469 1.5292730 1.6166879 1.6620593 1.6928544 1.7143480 1.7645745 1.8190674 1.8512779 1.9145944 1.9830911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 679.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.24000 0.28000 956 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845017 -3.3805745 -3.3803465 -3.3762017 -3.3761521 -2.0033786 -2.0033327 -2.0031885 -2.0031709 -2.0029698 -2.0029407 -2.0023095 -2.0022922 -2.0021669 -2.0020739 -1.4537812 -0.4234485 -0.3786135 -0.3692696 -0.2164601 -0.2088407 0.2094403 0.2218711 0.3262656 0.3292173 0.3458363 0.3626225 0.3986724 0.4084727 0.4286721 0.4500594 0.4612725 0.4690932 0.5347615 0.5603815 0.6035067 0.6092654 0.7914807 0.8501931 0.8711053 0.9099934 0.9694922 1.0258007 1.0744340 1.0922742 1.1350430 1.1378626 1.1598299 1.1994022 1.2074805 1.2121613 1.2302204 1.2824390 1.2875122 1.3175801 1.3314188 1.3987884 1.4977883 1.5246998 1.5528608 1.6082895 1.6678999 1.6845299 1.6985170 1.7558051 1.8170492 1.8607303 1.9072583 1.9836152 1.9947445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.28000 957 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847594 -3.3847583 -3.3803241 -3.3803234 -3.3761757 -3.3761753 -2.0033688 -2.0033262 -2.0031836 -2.0031629 -2.0029429 -2.0029269 -2.0022977 -2.0022826 -2.0021420 -2.0020598 -1.4534769 -0.4217661 -0.3820551 -0.3685900 -0.2150056 -0.2082017 0.2100847 0.2169306 0.3270014 0.3283296 0.3467823 0.3656502 0.3977048 0.4069297 0.4256052 0.4487981 0.4638594 0.4697458 0.5283107 0.5511259 0.5977774 0.6034742 0.7998406 0.8530863 0.8692515 0.9230753 0.9683575 1.0297837 1.0919299 1.0994387 1.1244668 1.1399164 1.1594503 1.2036537 1.2090379 1.2113362 1.2316107 1.2843532 1.2945143 1.3126493 1.3266723 1.4145478 1.5088235 1.5291975 1.5717150 1.6076499 1.6609209 1.6834577 1.6974289 1.7520270 1.8147847 1.8706530 1.8957294 1.9720514 1.9862276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.28000 0.28000 958 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849837 -3.3847820 -3.3803041 -3.3801066 -3.3761962 -3.3761528 -2.0033649 -2.0033196 -2.0031749 -2.0031588 -2.0029546 -2.0029249 -2.0023380 -2.0023165 -2.0021610 -2.0020662 -1.4532121 -0.4196681 -0.3855742 -0.3681002 -0.2142204 -0.2072021 0.2109766 0.2131253 0.3252675 0.3292184 0.3472481 0.3683296 0.3967255 0.4062017 0.4229066 0.4481775 0.4658185 0.4707622 0.5223356 0.5422684 0.5923687 0.5977932 0.8083606 0.8571719 0.8708159 0.9364222 0.9672001 1.0271371 1.0954164 1.1075175 1.1234599 1.1408501 1.1648577 1.2048207 1.2080177 1.2127600 1.2294071 1.2855279 1.2936376 1.3112006 1.3338614 1.4282355 1.5105750 1.5314771 1.5738177 1.6197021 1.6608336 1.6762121 1.7120757 1.7525372 1.8134829 1.8785033 1.8824538 1.9547272 1.9743810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.28000 959 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851731 -3.3848021 -3.3802877 -3.3799230 -3.3762138 -3.3761341 -2.0033683 -2.0033217 -2.0031740 -2.0031632 -2.0029532 -2.0029328 -2.0023403 -2.0023091 -2.0021633 -2.0020674 -1.4529905 -0.4172129 -0.3891374 -0.3677648 -0.2139266 -0.2060319 0.2089138 0.2134207 0.3235128 0.3297130 0.3473675 0.3704509 0.3958705 0.4062430 0.4205367 0.4483125 0.4663226 0.4725414 0.5170950 0.5344779 0.5863323 0.5935576 0.8158215 0.8628227 0.8754675 0.9478093 0.9673393 1.0181050 1.0882353 1.1128816 1.1324437 1.1480051 1.1691166 1.2028443 1.2066310 1.2144302 1.2254393 1.2771426 1.2933589 1.3226065 1.3453065 1.4372556 1.5053529 1.5304486 1.5674169 1.6346578 1.6590045 1.6882297 1.7267178 1.7570828 1.8136872 1.8683956 1.8833874 1.9382443 1.9595327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.32000 0.28000 960 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853244 -3.3848185 -3.3802749 -3.3797785 -3.3762279 -3.3761198 -2.0033908 -2.0033367 -2.0031845 -2.0031687 -2.0029608 -2.0029320 -2.0023742 -2.0023182 -2.0021703 -2.0020699 -1.4528150 -0.4144753 -0.3926994 -0.3675480 -0.2139008 -0.2049205 0.2063579 0.2150628 0.3220770 0.3297306 0.3473119 0.3719329 0.3951898 0.4069161 0.4184460 0.4492770 0.4654975 0.4745320 0.5128676 0.5281974 0.5801986 0.5907981 0.8210300 0.8714348 0.8815054 0.9528598 0.9710812 1.0060266 1.0808611 1.1172642 1.1401622 1.1567190 1.1723872 1.2004660 1.2042732 1.2130320 1.2232079 1.2660884 1.2959929 1.3356358 1.3604991 1.4392772 1.4949982 1.5273354 1.5614303 1.6433731 1.6630836 1.7065914 1.7424908 1.7646616 1.8147235 1.8569616 1.8793582 1.9282876 1.9439516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 965.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 674.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.34000 0.28000 961 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854338 -3.3848300 -3.3802658 -3.3796715 -3.3762375 -3.3761092 -2.0033847 -2.0033436 -2.0031795 -2.0031645 -2.0029599 -2.0029284 -2.0023790 -2.0023039 -2.0021700 -2.0020636 -1.4526880 -0.4115678 -0.3961735 -0.3674181 -0.2139801 -0.2040313 0.2045071 0.2165521 0.3210638 0.3294422 0.3472159 0.3728492 0.3947051 0.4079911 0.4166235 0.4510585 0.4637186 0.4761063 0.5099297 0.5236404 0.5750517 0.5890270 0.8238911 0.8828725 0.8872437 0.9505009 0.9761048 0.9957325 1.0771139 1.1210861 1.1419056 1.1617819 1.1790097 1.2003432 1.2020075 1.2099621 1.2230771 1.2568475 1.2982612 1.3486495 1.3781707 1.4347725 1.4808279 1.5244383 1.5585449 1.6451264 1.6757561 1.7186836 1.7622079 1.7731110 1.8147508 1.8494399 1.8690065 1.9222679 1.9328545 1.9992758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.28000 962 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848369 -3.3802598 -3.3796080 -3.3762435 -3.3761021 -2.0033979 -2.0033423 -2.0031701 -2.0031602 -2.0029727 -2.0029374 -2.0023925 -2.0023067 -2.0021765 -2.0020729 -1.4526111 -0.4087620 -0.3993103 -0.3673505 -0.2140644 -0.2034625 0.2033985 0.2175728 0.3204840 0.3291049 0.3471439 0.3733198 0.3944119 0.4090959 0.4151851 0.4533622 0.4613717 0.4770164 0.5083439 0.5208611 0.5716498 0.5880171 0.8251672 0.8910619 0.8949851 0.9436228 0.9778880 0.9910032 1.0770206 1.1243255 1.1365542 1.1672000 1.1846661 1.1987078 1.2029976 1.2075490 1.2224468 1.2504068 1.2998161 1.3595373 1.3948375 1.4276210 1.4658949 1.5225497 1.5578997 1.6459327 1.6870417 1.7238019 1.7781187 1.7838692 1.8110925 1.8452022 1.8607905 1.9113815 1.9315497 1.9864757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.28000 963 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855221 -3.3848388 -3.3802573 -3.3795857 -3.3762457 -3.3760996 -2.0033778 -2.0033316 -2.0031654 -2.0031530 -2.0029615 -2.0029367 -2.0023931 -2.0022780 -2.0021745 -2.0020705 -1.4525853 -0.4072212 -0.4009593 -0.3673297 -0.2140979 -0.2032673 0.2030305 0.2179359 0.3202996 0.3289610 0.3471186 0.3734656 0.3943178 0.4096308 0.4145632 0.4548730 0.4598419 0.4773055 0.5078764 0.5199182 0.5704608 0.5876875 0.8255190 0.8925701 0.9010384 0.9389309 0.9779412 0.9901048 1.0777682 1.1264594 1.1324254 1.1704132 1.1859117 1.1980812 1.2045687 1.2070919 1.2219179 1.2480448 1.3003464 1.3644149 1.4028025 1.4242687 1.4581785 1.5218778 1.5579648 1.6463219 1.6915898 1.7250570 1.7810671 1.7961982 1.8045284 1.8435984 1.8589142 1.9059198 1.9318312 1.9820045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 948.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.76000 0.28000 964 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843524 -3.3843072 -3.3807038 -3.3806590 -3.3765818 -3.3757957 -2.0033008 -2.0032351 -2.0031912 -2.0031594 -2.0031535 -2.0030827 -2.0023235 -2.0022852 -2.0021858 -2.0021352 -1.4585084 -0.4031780 -0.3912183 -0.3544118 -0.2665541 -0.1943507 0.2365582 0.2735337 0.3118729 0.3129195 0.3297971 0.3646248 0.3726602 0.4491664 0.4655432 0.4773635 0.4808012 0.4814804 0.5785785 0.5880111 0.6752038 0.6836190 0.7446961 0.8259199 0.8750775 0.9125974 0.9448565 0.9630079 1.0241943 1.0388802 1.0526371 1.0969376 1.1089939 1.1322165 1.1500343 1.1866931 1.2334652 1.2591071 1.2780906 1.2781678 1.2979386 1.3353212 1.3767069 1.5105804 1.5996883 1.6043880 1.6722522 1.6780261 1.7115739 1.7647020 1.8105107 1.8632034 1.9095017 1.9100122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.28000 965 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3843038 -3.3807028 -3.3804580 -3.3766047 -3.3757746 -2.0032914 -2.0032277 -2.0031900 -2.0031684 -2.0031559 -2.0030769 -2.0023240 -2.0022803 -2.0021861 -2.0021329 -1.4587956 -0.3994035 -0.3921144 -0.3551854 -0.2708798 -0.1924311 0.2330172 0.2767770 0.3110938 0.3124132 0.3342026 0.3669733 0.3698161 0.4503800 0.4651853 0.4802592 0.4831851 0.4858318 0.5820846 0.5843904 0.6769653 0.6869740 0.7389794 0.8264390 0.8726094 0.9100813 0.9461548 0.9693985 1.0132846 1.0297212 1.0595956 1.0911208 1.1113224 1.1364510 1.1612160 1.1810055 1.2203182 1.2544650 1.2755478 1.2802903 1.2997702 1.3417495 1.3691817 1.5063788 1.5924770 1.6144657 1.6644127 1.6806461 1.7053398 1.7510935 1.7977822 1.8700750 1.8975277 1.9193666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.80000 0.28000 966 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847363 -3.3842846 -3.3807186 -3.3802717 -3.3766235 -3.3757570 -2.0032813 -2.0032236 -2.0031866 -2.0031737 -2.0031564 -2.0030698 -2.0023105 -2.0022806 -2.0021869 -2.0021317 -1.4590380 -0.3975893 -0.3906347 -0.3566183 -0.2746258 -0.1907376 0.2294697 0.2796726 0.3100320 0.3127142 0.3375609 0.3666813 0.3705073 0.4516410 0.4644035 0.4827846 0.4853988 0.4900089 0.5756332 0.5911233 0.6760384 0.6880672 0.7365600 0.8298504 0.8662239 0.9111298 0.9494479 0.9715786 0.9981925 1.0242555 1.0631107 1.0942219 1.1170358 1.1369316 1.1698351 1.1776086 1.2094027 1.2485422 1.2737756 1.2811465 1.3013858 1.3452138 1.3719423 1.4973328 1.5864342 1.6113912 1.6572231 1.6897855 1.7030213 1.7378415 1.7880740 1.8637275 1.9045414 1.9276321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 0.28000 967 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848840 -3.3842691 -3.3807312 -3.3801228 -3.3766379 -3.3757434 -2.0032731 -2.0032201 -2.0031832 -2.0031710 -2.0031585 -2.0030691 -2.0022907 -2.0022811 -2.0021848 -2.0021327 -1.4592311 -0.3978121 -0.3868232 -0.3586750 -0.2776644 -0.1893412 0.2263941 0.2818875 0.3091085 0.3133838 0.3398688 0.3644834 0.3736524 0.4529962 0.4634008 0.4848494 0.4874377 0.4936705 0.5691393 0.5987330 0.6704736 0.6893775 0.7373523 0.8334075 0.8605106 0.9152749 0.9517564 0.9687513 0.9828518 1.0231431 1.0643332 1.1012815 1.1252915 1.1383412 1.1638393 1.1825307 1.2023660 1.2420825 1.2729325 1.2813215 1.3025177 1.3423275 1.3876471 1.4859985 1.5774246 1.6053759 1.6502554 1.6913508 1.7069118 1.7292473 1.7832751 1.8552462 1.9199655 1.9322721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 653.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.28000 968 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849909 -3.3842578 -3.3807399 -3.3800147 -3.3766486 -3.3757331 -2.0032403 -2.0032109 -2.0031740 -2.0031625 -2.0031460 -2.0030720 -2.0022950 -2.0022682 -2.0021858 -2.0021250 -1.4593715 -0.3984024 -0.3825757 -0.3611971 -0.2798972 -0.1883001 0.2240556 0.2833730 0.3084318 0.3141157 0.3413638 0.3626950 0.3764554 0.4543734 0.4623293 0.4863834 0.4891414 0.4965948 0.5634663 0.6067134 0.6620650 0.6911499 0.7396394 0.8330961 0.8607048 0.9211345 0.9499118 0.9645910 0.9694599 1.0245614 1.0686458 1.1033182 1.1305020 1.1441559 1.1595511 1.1833393 1.1986907 1.2362450 1.2727533 1.2812622 1.3027353 1.3386533 1.4086050 1.4748034 1.5634819 1.6038167 1.6416200 1.6875394 1.7110810 1.7260675 1.7839141 1.8511410 1.9248733 1.9428225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.28000 969 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850557 -3.3842510 -3.3807461 -3.3799499 -3.3766553 -3.3757270 -2.0032532 -2.0032246 -2.0031879 -2.0031642 -2.0031378 -2.0030749 -2.0022980 -2.0022776 -2.0021743 -2.0021377 -1.4594568 -0.3988362 -0.3789334 -0.3637105 -0.2812596 -0.1876580 0.2226010 0.2842042 0.3080239 0.3146612 0.3422283 0.3615229 0.3783445 0.4555475 0.4613845 0.4873137 0.4903006 0.4985310 0.5595138 0.6138766 0.6540019 0.6925425 0.7417470 0.8301849 0.8649580 0.9277365 0.9443255 0.9561039 0.9656934 1.0259493 1.0764573 1.0989751 1.1310306 1.1469461 1.1670621 1.1816025 1.1930256 1.2323820 1.2726880 1.2806198 1.3028159 1.3361865 1.4289795 1.4646485 1.5498095 1.6050831 1.6330733 1.6845073 1.7142997 1.7228521 1.7868051 1.8512314 1.9191435 1.9594926 1.9951599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.28000 970 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850766 -3.3842482 -3.3807478 -3.3799282 -3.3766573 -3.3757247 -2.0032425 -2.0032198 -2.0031720 -2.0031628 -2.0031308 -2.0030690 -2.0022893 -2.0022729 -2.0021740 -2.0021302 -1.4594854 -0.3989896 -0.3773078 -0.3649488 -0.2817171 -0.1874408 0.2221086 0.2844717 0.3078925 0.3148622 0.3425180 0.3611117 0.3790094 0.4560656 0.4609591 0.4876275 0.4907232 0.4992200 0.5580914 0.6171879 0.6503032 0.6930630 0.7425889 0.8287682 0.8672591 0.9318213 0.9412503 0.9506648 0.9656859 1.0264584 1.0829070 1.0934879 1.1309259 1.1469592 1.1759625 1.1821332 1.1858657 1.2314154 1.2729413 1.2804452 1.3026688 1.3354004 1.4405017 1.4581555 1.5438133 1.6064364 1.6292381 1.6835728 1.7173327 1.7198380 1.7882542 1.8521432 1.9158853 1.9688891 1.9905376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 806.818 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.04000 0.30000 971 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842805 -3.3836580 -3.3813595 -3.3807432 -3.3765007 -3.3758719 -2.0033217 -2.0032643 -2.0031917 -2.0031703 -2.0031447 -2.0030588 -2.0023350 -2.0022850 -2.0021896 -2.0021184 -1.4575196 -0.4151614 -0.3857496 -0.3542412 -0.2520937 -0.2007061 0.2393831 0.2673395 0.3105405 0.3146959 0.3234021 0.3589076 0.3828057 0.4445008 0.4628078 0.4675447 0.4698986 0.4743603 0.5684852 0.6010287 0.6619393 0.6696525 0.7605351 0.8365846 0.8734969 0.9129448 0.9357224 0.9614888 1.0140735 1.0612481 1.0735292 1.0877594 1.1181739 1.1395157 1.1552717 1.2005421 1.2532179 1.2658209 1.2806374 1.2859704 1.3051025 1.3287219 1.4166020 1.4969244 1.5346148 1.6121829 1.6843230 1.6927387 1.7410446 1.8016647 1.8352262 1.8570684 1.9128628 1.9509745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.06000 0.30000 972 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843136 -3.3833452 -3.3816751 -3.3807157 -3.3764689 -3.3759016 -2.0033256 -2.0032764 -2.0031947 -2.0031723 -2.0031297 -2.0030464 -2.0023267 -2.0022894 -2.0021726 -2.0021140 -1.4571421 -0.4184811 -0.3835195 -0.3551806 -0.2472145 -0.2026927 0.2358991 0.2674131 0.3077029 0.3162851 0.3250627 0.3576731 0.3864148 0.4418354 0.4601166 0.4641903 0.4674557 0.4720766 0.5670654 0.6023930 0.6540177 0.6662590 0.7630740 0.8423063 0.8791013 0.9074581 0.9285741 0.9731280 1.0109727 1.0569538 1.0751266 1.0819424 1.1303119 1.1474456 1.1707103 1.2041601 1.2463194 1.2685171 1.2862083 1.2875682 1.3149354 1.3332442 1.4316916 1.4884198 1.5074613 1.6135238 1.6838478 1.7084029 1.7462896 1.8107157 1.8381944 1.8614427 1.9202789 1.9459672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.08000 0.30000 973 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843478 -3.3830161 -3.3820083 -3.3806861 -3.3764356 -3.3759323 -2.0033276 -2.0032832 -2.0031945 -2.0031635 -2.0031167 -2.0030397 -2.0023145 -2.0022879 -2.0021647 -2.0021126 -1.4567479 -0.4213047 -0.3812734 -0.3565737 -0.2424213 -0.2045040 0.2313088 0.2661710 0.3066072 0.3182494 0.3274784 0.3565434 0.3899703 0.4381991 0.4571758 0.4610574 0.4658042 0.4695555 0.5663096 0.6022436 0.6455417 0.6627278 0.7637516 0.8465147 0.8875336 0.9036030 0.9245217 0.9782251 1.0109639 1.0469757 1.0776953 1.0882414 1.1425395 1.1551231 1.1868370 1.2073701 1.2378668 1.2699476 1.2884783 1.2919798 1.3236826 1.3443932 1.4446897 1.4798435 1.4830126 1.6133047 1.6813350 1.7262788 1.7467007 1.8122505 1.8429923 1.8697210 1.9190533 1.9340062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.10000 0.30000 974 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843838 -3.3826766 -3.3823523 -3.3806557 -3.3764015 -3.3759643 -2.0033202 -2.0032904 -2.0031976 -2.0031546 -2.0030830 -2.0030227 -2.0023153 -2.0022891 -2.0021602 -2.0021057 -1.4563436 -0.4235881 -0.3790849 -0.3583648 -0.2378334 -0.2060659 0.2264638 0.2626507 0.3079112 0.3205501 0.3302512 0.3554510 0.3933258 0.4337949 0.4540677 0.4583474 0.4648194 0.4668412 0.5656314 0.6007981 0.6375784 0.6580917 0.7633050 0.8502445 0.8873596 0.9105694 0.9233959 0.9757002 1.0118021 1.0469795 1.0766495 1.1025181 1.1517324 1.1643028 1.1999922 1.2108474 1.2287898 1.2703915 1.2892342 1.2975984 1.3303512 1.3608020 1.4492341 1.4606442 1.4813541 1.6132814 1.6765995 1.7421095 1.7452245 1.8080841 1.8416063 1.8829928 1.8938663 1.9427853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.12000 0.30000 975 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844205 -3.3827024 -3.3823318 -3.3806250 -3.3763668 -3.3759968 -2.0033206 -2.0033039 -2.0031874 -2.0031496 -2.0030737 -2.0030182 -2.0023097 -2.0022929 -2.0021599 -2.0021069 -1.4559358 -0.4253042 -0.3770200 -0.3605037 -0.2335507 -0.2073227 0.2218990 0.2572742 0.3108867 0.3231314 0.3331615 0.3544565 0.3963068 0.4289973 0.4506422 0.4562629 0.4638333 0.4646641 0.5643122 0.5982915 0.6307707 0.6518241 0.7629631 0.8539980 0.8814204 0.9208580 0.9238626 0.9748391 1.0122219 1.0531836 1.0787809 1.1188159 1.1577919 1.1735246 1.2077783 1.2153073 1.2192357 1.2700250 1.2897159 1.3026973 1.3364237 1.3782035 1.4416928 1.4496294 1.4915768 1.6148177 1.6694390 1.7362325 1.7609478 1.7984601 1.8384056 1.8586975 1.9046116 1.9532968 1.9954840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 878.446 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.14000 0.30000 976 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844576 -3.3830531 -3.3819880 -3.3805936 -3.3763323 -3.3760303 -2.0033290 -2.0033203 -2.0031971 -2.0031686 -2.0030543 -2.0030121 -2.0023072 -2.0022826 -2.0021689 -2.0021016 -1.4555310 -0.4264371 -0.3751347 -0.3629466 -0.2296501 -0.2082398 0.2179482 0.2509097 0.3144503 0.3258368 0.3360071 0.3537733 0.3987151 0.4241670 0.4468905 0.4550045 0.4611501 0.4647161 0.5617052 0.5948140 0.6254647 0.6439084 0.7638027 0.8571889 0.8760919 0.9134736 0.9366279 0.9839934 1.0127886 1.0591902 1.0857570 1.1360889 1.1612430 1.1806285 1.2103813 1.2112512 1.2193431 1.2693018 1.2894694 1.3063393 1.3422971 1.3915818 1.4312004 1.4541225 1.5039187 1.6187865 1.6600700 1.7279927 1.7695151 1.7879801 1.8282079 1.8407998 1.9113560 1.9698311 1.9941412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.16000 0.30000 977 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844932 -3.3833980 -3.3816492 -3.3805631 -3.3762977 -3.3760625 -2.0033395 -2.0033241 -2.0031950 -2.0031660 -2.0030202 -2.0029979 -2.0023064 -2.0022821 -2.0021623 -2.0020942 -1.4551355 -0.4269831 -0.3734711 -0.3656544 -0.2261861 -0.2088074 0.2148210 0.2442245 0.3178827 0.3282869 0.3385943 0.3537747 0.4003659 0.4195890 0.4429386 0.4547297 0.4585495 0.4651881 0.5575666 0.5902069 0.6215878 0.6349256 0.7663211 0.8573169 0.8753539 0.9028370 0.9492601 1.0008705 1.0137903 1.0641335 1.0967279 1.1530190 1.1610691 1.1837989 1.2051145 1.2137464 1.2198874 1.2690965 1.2886348 1.3084399 1.3493013 1.3909929 1.4344474 1.4702834 1.5150016 1.6250357 1.6502323 1.7178245 1.7547437 1.7919238 1.8086691 1.8400315 1.9125929 1.9875165 1.9961877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.18000 0.30000 978 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845283 -3.3837328 -3.3813214 -3.3805334 -3.3762645 -3.3760940 -2.0033430 -2.0033294 -2.0031969 -2.0031591 -2.0030034 -2.0029980 -2.0023051 -2.0022744 -2.0021718 -2.0020955 -1.4547554 -0.4269491 -0.3720584 -0.3685926 -0.2231955 -0.2090336 0.2126351 0.2376393 0.3208847 0.3298620 0.3408437 0.3547962 0.4011539 0.4154818 0.4389559 0.4553183 0.4563798 0.4658539 0.5521278 0.5841710 0.6184920 0.6258812 0.7705101 0.8539257 0.8803838 0.8930583 0.9605982 1.0157169 1.0211465 1.0693152 1.1090396 1.1553774 1.1679899 1.1813407 1.2042744 1.2162212 1.2183269 1.2696919 1.2867028 1.3096340 1.3587618 1.3779341 1.4511770 1.4932093 1.5240815 1.6273842 1.6466709 1.7040326 1.7340770 1.7818327 1.8080616 1.8419638 1.9128820 1.9910819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.20000 0.30000 979 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845616 -3.3840517 -3.3810103 -3.3805058 -3.3762332 -3.3761238 -2.0033618 -2.0033344 -2.0031956 -2.0031658 -2.0029897 -2.0029814 -2.0022962 -2.0022754 -2.0021693 -2.0020850 -1.4543963 -0.4263525 -0.3717666 -0.3708701 -0.2207084 -0.2089313 0.2114299 0.2314189 0.3234075 0.3301297 0.3428332 0.3568235 0.4011123 0.4120308 0.4351197 0.4539417 0.4574281 0.4666027 0.5458841 0.5765931 0.6149232 0.6180632 0.7761544 0.8505920 0.8820894 0.8920593 0.9690127 1.0195441 1.0422863 1.0753004 1.1214879 1.1458923 1.1709585 1.1818519 1.2055527 1.2153610 1.2217158 1.2720448 1.2848716 1.3113966 1.3601559 1.3721159 1.4719729 1.5171959 1.5326811 1.6199525 1.6555805 1.6871176 1.7153498 1.7673384 1.8117422 1.8471938 1.9127328 1.9905491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.22000 0.30000 980 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845927 -3.3843490 -3.3807210 -3.3804797 -3.3762038 -3.3761516 -2.0033714 -2.0033374 -2.0031980 -2.0031674 -2.0029851 -2.0029628 -2.0022968 -2.0022922 -2.0021741 -2.0020811 -1.4540636 -0.4252204 -0.3750661 -0.3699823 -0.2187595 -0.2085063 0.2111681 0.2257354 0.3254647 0.3292439 0.3445172 0.3594512 0.4004088 0.4093635 0.4315531 0.4522575 0.4598362 0.4673800 0.5393451 0.5677905 0.6093250 0.6127307 0.7830476 0.8492678 0.8766079 0.9026342 0.9736053 1.0246748 1.0627194 1.0820805 1.1320797 1.1354578 1.1602242 1.1904601 1.2070596 1.2137423 1.2272172 1.2761129 1.2837887 1.3139449 1.3427830 1.3864597 1.4921514 1.5302660 1.5491927 1.6125754 1.6587749 1.6809958 1.6980475 1.7567890 1.8119868 1.8556663 1.9098028 1.9867443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.24000 0.30000 981 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846208 -3.3846200 -3.3804562 -3.3804556 -3.3761765 -3.3761762 -2.0033534 -2.0033305 -2.0031906 -2.0031654 -2.0029479 -2.0029301 -2.0022935 -2.0022810 -2.0021593 -2.0020688 -1.4537619 -0.4235892 -0.3785321 -0.3693055 -0.2173734 -0.2077670 0.2117351 0.2207075 0.3269538 0.3277982 0.3457189 0.3622329 0.3993152 0.4075327 0.4283340 0.4509904 0.4624871 0.4682472 0.5329482 0.5584669 0.6034257 0.6077966 0.7910465 0.8504129 0.8726329 0.9154632 0.9751042 1.0285430 1.0795834 1.0901344 1.1239690 1.1405496 1.1538203 1.1975412 1.2084284 1.2121323 1.2313265 1.2813909 1.2856987 1.3165802 1.3269650 1.4022221 1.5074759 1.5341733 1.5657465 1.6108274 1.6520843 1.6812301 1.6953262 1.7505051 1.8110786 1.8654123 1.9028488 1.9747874 1.9910702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.26000 0.30000 982 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848629 -3.3846455 -3.3804346 -3.3802217 -3.3761985 -3.3761523 -2.0033615 -2.0033156 -2.0031795 -2.0031589 -2.0029566 -2.0029263 -2.0023092 -2.0022887 -2.0021528 -2.0020609 -1.4534955 -0.4215057 -0.3821210 -0.3688250 -0.2165208 -0.2067708 0.2129032 0.2164528 0.3257143 0.3283760 0.3463552 0.3648098 0.3981182 0.4065015 0.4254741 0.4502351 0.4645721 0.4695336 0.5270244 0.5494291 0.5975673 0.6027974 0.7998422 0.8536346 0.8710607 0.9290561 0.9748363 1.0276421 1.0863099 1.0992867 1.1193052 1.1423414 1.1577477 1.2023116 1.2091792 1.2105474 1.2311662 1.2843598 1.2923489 1.3084627 1.3260664 1.4171760 1.5131349 1.5356677 1.5687901 1.6162104 1.6589323 1.6687115 1.7116530 1.7482848 1.8105488 1.8741161 1.8924031 1.9569312 1.9782526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.30000 983 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850697 -3.3846676 -3.3804167 -3.3800208 -3.3762178 -3.3761315 -2.0033645 -2.0033243 -2.0031750 -2.0031631 -2.0029548 -2.0029365 -2.0023252 -2.0023071 -2.0021549 -2.0020693 -1.4532678 -0.4190261 -0.3857983 -0.3685045 -0.2160964 -0.2056408 0.2125138 0.2149310 0.3239050 0.3291331 0.3464941 0.3669644 0.3970217 0.4062101 0.4229411 0.4500746 0.4653411 0.4715422 0.5218646 0.5413718 0.5910783 0.5986942 0.8087303 0.8583131 0.8723946 0.9419408 0.9739186 1.0205214 1.0838063 1.1036831 1.1254939 1.1488947 1.1629807 1.2032550 1.2076612 1.2120217 1.2274964 1.2836209 1.2925435 1.3092741 1.3338579 1.4285902 1.5086629 1.5352767 1.5626245 1.6272474 1.6564663 1.6833505 1.7268306 1.7506511 1.8116127 1.8764490 1.8837444 1.9384445 1.9625385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1079.731 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.56000 0.30000 0.30000 984 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852407 -3.3846854 -3.3804017 -3.3798563 -3.3762337 -3.3761151 -2.0033855 -2.0033259 -2.0031799 -2.0031655 -2.0029602 -2.0029337 -2.0023344 -2.0023017 -2.0021588 -2.0020635 -1.4530821 -0.4162206 -0.3895199 -0.3683052 -0.2159575 -0.2045308 0.2098093 0.2166324 0.3223114 0.3295300 0.3462923 0.3685891 0.3961135 0.4065660 0.4206914 0.4505703 0.4649594 0.4737085 0.5177020 0.5348042 0.5842775 0.5957053 0.8164880 0.8645952 0.8764144 0.9514223 0.9735446 1.0092083 1.0784885 1.1074152 1.1349774 1.1580394 1.1667651 1.2012017 1.2058236 1.2137184 1.2224761 1.2739589 1.2939243 1.3212913 1.3455924 1.4335649 1.4975712 1.5333220 1.5557292 1.6385030 1.6557511 1.7065246 1.7407352 1.7576821 1.8141622 1.8664473 1.8800419 1.9265656 1.9459474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.32000 0.30000 985 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853707 -3.3846995 -3.3803903 -3.3797297 -3.3762454 -3.3761024 -2.0033806 -2.0033319 -2.0031771 -2.0031617 -2.0029635 -2.0029268 -2.0023733 -2.0022868 -2.0021708 -2.0020603 -1.4529407 -0.4131868 -0.3932137 -0.3681911 -0.2159724 -0.2035786 0.2077288 0.2183211 0.3210725 0.3296415 0.3459391 0.3696853 0.3954217 0.4074144 0.4186952 0.4517431 0.4637495 0.4754354 0.5147050 0.5299960 0.5780800 0.5936083 0.8219679 0.8733085 0.8817211 0.9534408 0.9751967 0.9977740 1.0758987 1.1115409 1.1419502 1.1603755 1.1740914 1.2007438 1.2038751 1.2109894 1.2211507 1.2639548 1.2965088 1.3342219 1.3608389 1.4308584 1.4826398 1.5316748 1.5513385 1.6422336 1.6674040 1.7223765 1.7574244 1.7671010 1.8165621 1.8575692 1.8686841 1.9248029 1.9310789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.30000 986 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847090 -3.3803830 -3.3796453 -3.3762535 -3.3760939 -2.0033965 -2.0033403 -2.0031776 -2.0031651 -2.0029778 -2.0029382 -2.0023895 -2.0022933 -2.0021779 -2.0020722 -1.4528454 -0.4101099 -0.3967171 -0.3681328 -0.2160392 -0.2028871 0.2063514 0.2196300 0.3202479 0.3295897 0.3456012 0.3703333 0.3949550 0.4084727 0.4170160 0.4534678 0.4619419 0.4764943 0.5128768 0.5269607 0.5733295 0.5922586 0.8250322 0.8838116 0.8865677 0.9478276 0.9773879 0.9900118 1.0773211 1.1159939 1.1393678 1.1628792 1.1812395 1.1997528 1.2040735 1.2070145 1.2213954 1.2558274 1.2982085 1.3465061 1.3773862 1.4230232 1.4663655 1.5309200 1.5494496 1.6437526 1.6819035 1.7287056 1.7723304 1.7795756 1.8152923 1.8513695 1.8584985 1.9148125 1.9323123 1.9967098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.36000 0.30000 987 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847134 -3.3803796 -3.3796024 -3.3762579 -3.3760898 -2.0033830 -2.0033435 -2.0031784 -2.0031690 -2.0029793 -2.0029410 -2.0023917 -2.0022928 -2.0021794 -2.0020792 -1.4527974 -0.4075932 -0.3994426 -0.3681091 -0.2160895 -0.2025246 0.2056682 0.2203422 0.3198421 0.3295174 0.3454009 0.3706285 0.3947220 0.4092953 0.4159312 0.4552620 0.4600893 0.4769600 0.5120487 0.5255364 0.5707371 0.5915942 0.8263129 0.8894200 0.8924659 0.9406532 0.9782891 0.9866831 1.0802365 1.1217641 1.1301580 1.1673961 1.1851418 1.1960519 1.2046297 1.2086467 1.2209399 1.2510254 1.2990473 1.3551258 1.3902297 1.4159743 1.4535979 1.5305784 1.5490656 1.6448965 1.6920383 1.7296405 1.7783064 1.7948807 1.8076928 1.8473122 1.8570600 1.9057018 1.9376058 1.9846810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.30000 988 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842457 -3.3841946 -3.3808197 -3.3807688 -3.3765571 -3.3758188 -2.0033053 -2.0032436 -2.0031929 -2.0031613 -2.0031573 -2.0030814 -2.0023436 -2.0023045 -2.0021987 -2.0021341 -1.4581992 -0.4073269 -0.3898120 -0.3539609 -0.2615586 -0.1965541 0.2395965 0.2697773 0.3124639 0.3139355 0.3258100 0.3623895 0.3758284 0.4477074 0.4656677 0.4742490 0.4774676 0.4785630 0.5745937 0.5934170 0.6708258 0.6796026 0.7505585 0.8259467 0.8745092 0.9145423 0.9434056 0.9535331 1.0262185 1.0473278 1.0600095 1.1073597 1.1120608 1.1257090 1.1458185 1.1917110 1.2451088 1.2620631 1.2754210 1.2805244 1.2977514 1.3313929 1.3887165 1.5056163 1.5837869 1.6015443 1.6773467 1.6792956 1.7216980 1.7773355 1.8271472 1.8535722 1.9133173 1.9211165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.30000 989 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844591 -3.3841925 -3.3808177 -3.3805535 -3.3765811 -3.3757963 -2.0033012 -2.0032345 -2.0031896 -2.0031680 -2.0031528 -2.0030841 -2.0023349 -2.0022975 -2.0021939 -2.0021329 -1.4584895 -0.4031110 -0.3913648 -0.3547301 -0.2658488 -0.1945709 0.2368922 0.2727205 0.3118087 0.3136097 0.3291047 0.3649821 0.3726379 0.4489097 0.4657562 0.4773225 0.4803034 0.4821896 0.5794769 0.5875221 0.6731629 0.6828968 0.7451486 0.8253905 0.8743190 0.9090468 0.9450667 0.9613264 1.0253520 1.0387093 1.0564992 1.0984231 1.1137189 1.1315975 1.1562917 1.1862950 1.2319329 1.2588430 1.2763225 1.2794156 1.2983884 1.3376501 1.3782139 1.5029165 1.5898463 1.6035771 1.6714396 1.6828341 1.7140417 1.7646682 1.8150418 1.8602281 1.8982885 1.9233366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.30000 990 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846614 -3.3841718 -3.3808351 -3.3803501 -3.3766022 -3.3757769 -2.0032934 -2.0032299 -2.0031902 -2.0031758 -2.0031612 -2.0030771 -2.0023337 -2.0022958 -2.0021933 -2.0021329 -1.4587399 -0.3993420 -0.3920090 -0.3561504 -0.2696498 -0.1927669 0.2336716 0.2757251 0.3110867 0.3135252 0.3320157 0.3679782 0.3698777 0.4501627 0.4652613 0.4800729 0.4822966 0.4864202 0.5805593 0.5857711 0.6739517 0.6835900 0.7416838 0.8283062 0.8692823 0.9077602 0.9492665 0.9667889 1.0152065 1.0272401 1.0626562 1.0958241 1.1161016 1.1341762 1.1688983 1.1805094 1.2193436 1.2538925 1.2752341 1.2809456 1.2992803 1.3445440 1.3741014 1.4952787 1.5840077 1.6077663 1.6650986 1.6906413 1.7122845 1.7516939 1.8034716 1.8591780 1.8926488 1.9298797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 802.747 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.30000 991 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848285 -3.3841540 -3.3808494 -3.3801823 -3.3766191 -3.3757613 -2.0032839 -2.0032269 -2.0031963 -2.0031779 -2.0031650 -2.0030686 -2.0023217 -2.0023003 -2.0021952 -2.0021411 -1.4589458 -0.3975595 -0.3902964 -0.3582030 -0.2728337 -0.1912209 0.2306155 0.2782431 0.3103320 0.3138682 0.3342365 0.3670014 0.3716638 0.4515615 0.4644013 0.4824061 0.4841958 0.4901651 0.5736612 0.5928565 0.6705205 0.6841739 0.7409679 0.8326214 0.8624259 0.9112803 0.9531092 0.9680873 0.9997728 1.0218032 1.0658580 1.1029472 1.1183321 1.1373071 1.1683141 1.1830408 1.2093432 1.2477665 1.2742683 1.2824874 1.2999346 1.3452419 1.3830867 1.4847030 1.5758175 1.6065871 1.6598468 1.6920416 1.7196761 1.7409940 1.7942709 1.8493620 1.9032670 1.9339178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.30000 992 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849559 -3.3841411 -3.3808602 -3.3800530 -3.3766312 -3.3757492 -2.0032601 -2.0032246 -2.0031866 -2.0031639 -2.0031540 -2.0030773 -2.0023201 -2.0022709 -2.0021958 -2.0021219 -1.4591036 -0.3976374 -0.3865183 -0.3607803 -0.2752991 -0.1899991 0.2281017 0.2800808 0.3096993 0.3143968 0.3358458 0.3649303 0.3747251 0.4530789 0.4633553 0.4842368 0.4859283 0.4931781 0.5672797 0.6007678 0.6628693 0.6859048 0.7422014 0.8340234 0.8603068 0.9171650 0.9540877 0.9656149 0.9843710 1.0215485 1.0686647 1.1098130 1.1216245 1.1421450 1.1622764 1.1869747 1.2027646 1.2418110 1.2736840 1.2836547 1.3002936 1.3416630 1.4020006 1.4737504 1.5636852 1.6057474 1.6538201 1.6880748 1.7262028 1.7376424 1.7887876 1.8434560 1.9154702 1.9351087 1.9938673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.110 77.495 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.30000 993 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850426 -3.3841319 -3.3808675 -3.3799665 -3.3766400 -3.3757410 -2.0032517 -2.0032211 -2.0031822 -2.0031748 -2.0031403 -2.0030793 -2.0023203 -2.0022907 -2.0021879 -2.0021345 -1.4592105 -0.3980470 -0.3825462 -0.3635788 -0.2769755 -0.1891548 0.2263348 0.2812376 0.3092616 0.3148754 0.3369354 0.3633987 0.3770641 0.4545382 0.4622901 0.4854928 0.4872993 0.4952905 0.5623121 0.6087633 0.6539555 0.6876523 0.7439933 0.8311479 0.8644521 0.9241415 0.9490428 0.9644529 0.9716039 1.0236597 1.0740713 1.1086829 1.1236952 1.1473359 1.1635229 1.1865909 1.1973061 1.2370761 1.2734903 1.2844945 1.3000773 1.3383118 1.4230988 1.4640317 1.5494863 1.6066682 1.6462439 1.6844500 1.7268466 1.7392012 1.7874676 1.8439687 1.9149621 1.9440440 1.9876812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.30000 994 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850851 -3.3841266 -3.3808717 -3.3799235 -3.3766443 -3.3757369 -2.0032576 -2.0032258 -2.0031810 -2.0031717 -2.0031323 -2.0030740 -2.0023111 -2.0022916 -2.0021802 -2.0021380 -1.4592643 -0.3983067 -0.3797164 -0.3657632 -0.2778227 -0.1887235 0.2254264 0.2817946 0.3090416 0.3151489 0.3375051 0.3625786 0.3783200 0.4555524 0.4615124 0.4861228 0.4880825 0.4963820 0.5595783 0.6148534 0.6471396 0.6886906 0.7452108 0.8284470 0.8688622 0.9309784 0.9419687 0.9621842 0.9660896 1.0252822 1.0807681 1.1029507 1.1238043 1.1492761 1.1732820 1.1854872 1.1895546 1.2348285 1.2734549 1.2847809 1.2999869 1.3364936 1.4409303 1.4555424 1.5387968 1.6079294 1.6404996 1.6827559 1.7275781 1.7386354 1.7878730 1.8475207 1.9085367 1.9562922 1.9815173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.04000 0.32000 995 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841664 -3.3835168 -3.3815028 -3.3808590 -3.3764726 -3.3758988 -2.0033307 -2.0032773 -2.0031918 -2.0031698 -2.0031333 -2.0030367 -2.0023136 -2.0022732 -2.0021897 -2.0021127 -1.4572309 -0.4188410 -0.3840502 -0.3537875 -0.2477614 -0.2026854 0.2373386 0.2655845 0.3103326 0.3156231 0.3249885 0.3562805 0.3864588 0.4428692 0.4612114 0.4641914 0.4664147 0.4729122 0.5675165 0.6056926 0.6568747 0.6674321 0.7605307 0.8358098 0.8775530 0.9155440 0.9258407 0.9628163 1.0076445 1.0687992 1.0764442 1.0943675 1.1252195 1.1419379 1.1619622 1.2051850 1.2466417 1.2663177 1.2866489 1.2876017 1.3146835 1.3282023 1.4322659 1.4918653 1.5133011 1.6070342 1.6765867 1.6944648 1.7482966 1.8145615 1.8346460 1.8659343 1.9293979 1.9549525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.06000 0.32000 996 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842001 -3.3831951 -3.3818282 -3.3808304 -3.3764393 -3.3759292 -2.0033276 -2.0032809 -2.0031930 -2.0031649 -2.0031172 -2.0030411 -2.0023207 -2.0022795 -2.0021673 -2.0021120 -1.4568699 -0.4218565 -0.3818726 -0.3547190 -0.2432505 -0.2044999 0.2330375 0.2649898 0.3092572 0.3173275 0.3269421 0.3549607 0.3901286 0.4398756 0.4584060 0.4609121 0.4643393 0.4706333 0.5668801 0.6065359 0.6494490 0.6640258 0.7610993 0.8400406 0.8858858 0.9106788 0.9197088 0.9736155 1.0064635 1.0554701 1.0840641 1.0908199 1.1346260 1.1518972 1.1783556 1.2083242 1.2382449 1.2671300 1.2887323 1.2911766 1.3222160 1.3398416 1.4454039 1.4865159 1.4885483 1.6068661 1.6734166 1.7098209 1.7511163 1.8161937 1.8402117 1.8721601 1.9311333 1.9389793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.08000 0.32000 997 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842349 -3.3828602 -3.3821669 -3.3808005 -3.3764055 -3.3759608 -2.0033214 -2.0032857 -2.0031923 -2.0031573 -2.0030918 -2.0030277 -2.0023220 -2.0022792 -2.0021631 -2.0021037 -1.4564968 -0.4243360 -0.3797311 -0.3561073 -0.2389090 -0.2060720 0.2283371 0.2626735 0.3099726 0.3193638 0.3293042 0.3538175 0.3936697 0.4358809 0.4556502 0.4579885 0.4629192 0.4681409 0.5666350 0.6058083 0.6416286 0.6601501 0.7603866 0.8444938 0.8908284 0.9100296 0.9184925 0.9767385 1.0084151 1.0480119 1.0864281 1.0966275 1.1424527 1.1627237 1.1932561 1.2111975 1.2292122 1.2671277 1.2894533 1.2958808 1.3270092 1.3575685 1.4511770 1.4656039 1.4888421 1.6063792 1.6685917 1.7272291 1.7497692 1.8093442 1.8429133 1.8848342 1.9002907 1.9473714 1.9994830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.10000 0.32000 998 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842711 -3.3825170 -3.3825144 -3.3807702 -3.3763713 -3.3759930 -2.0033215 -2.0032939 -2.0031902 -2.0031524 -2.0030769 -2.0030240 -2.0023181 -2.0022807 -2.0021639 -2.0021023 -1.4561175 -0.4262458 -0.3776943 -0.3579017 -0.2348498 -0.2073320 0.2238214 0.2585224 0.3122682 0.3217246 0.3318591 0.3528277 0.3969067 0.4312308 0.4527126 0.4556385 0.4620872 0.4656304 0.5661010 0.6038167 0.6343676 0.6549412 0.7594048 0.8494590 0.8870810 0.9126418 0.9251751 0.9745996 1.0106915 1.0517491 1.0834682 1.1105828 1.1488568 1.1725034 1.2039060 1.2143874 1.2201185 1.2663728 1.2899401 1.3004484 1.3320887 1.3758037 1.4452925 1.4527388 1.4988797 1.6073164 1.6621793 1.7433323 1.7457052 1.7968118 1.8401446 1.8689746 1.9019708 1.9536293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.12000 0.32000 999 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843075 -3.3828657 -3.3821719 -3.3807393 -3.3763371 -3.3760258 -2.0033262 -2.0033164 -2.0031880 -2.0031525 -2.0030634 -2.0030192 -2.0023162 -2.0022868 -2.0021634 -2.0021027 -1.4557384 -0.4275653 -0.3758222 -0.3600570 -0.2311621 -0.2082319 0.2198562 0.2531091 0.3153039 0.3243515 0.3344264 0.3521074 0.3996283 0.4263502 0.4493919 0.4540872 0.4613362 0.4637068 0.5645176 0.6008432 0.6282381 0.6480829 0.7593027 0.8545496 0.8806699 0.9135270 0.9322224 0.9781894 1.0133334 1.0597491 1.0838030 1.1258336 1.1536568 1.1798885 1.2077739 1.2124633 1.2183383 1.2649257 1.2899297 1.3040483 1.3372502 1.3910291 1.4330543 1.4554728 1.5112732 1.6109635 1.6544083 1.7350082 1.7596526 1.7803844 1.8318072 1.8473456 1.9104949 1.9651230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.14000 0.32000 1000 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843438 -3.3832131 -3.3818298 -3.3807083 -3.3763020 -3.3760583 -2.0033279 -2.0033145 -2.0031855 -2.0031538 -2.0030421 -2.0030130 -2.0023138 -2.0022865 -2.0021609 -2.0020968 -1.4553654 -0.4282851 -0.3741616 -0.3625328 -0.2279085 -0.2087501 0.2166720 0.2470754 0.3183174 0.3269868 0.3368401 0.3519235 0.4016254 0.4215953 0.4457474 0.4535250 0.4596144 0.4633871 0.5613644 0.5968732 0.6235111 0.6399138 0.7607894 0.8586295 0.8754452 0.9085439 0.9396495 0.9918583 1.0168541 1.0648874 1.0904293 1.1414242 1.1555991 1.1835013 1.2044435 1.2129914 1.2198394 1.2636612 1.2891927 1.3062906 1.3427828 1.3969912 1.4295501 1.4698153 1.5223485 1.6176484 1.6462547 1.7213291 1.7556280 1.7771292 1.8135848 1.8420030 1.9109476 1.9834013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 745.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.16000 0.32000 1001 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843793 -3.3835541 -3.3814959 -3.3806773 -3.3762685 -3.3760916 -2.0033411 -2.0033320 -2.0031997 -2.0031709 -2.0030086 -2.0030045 -2.0023076 -2.0022845 -2.0021777 -2.0020978 -1.4550042 -0.4284075 -0.3727450 -0.3652936 -0.2251253 -0.2088923 0.2144035 0.2408986 0.3209342 0.3290384 0.3390340 0.3525957 0.4027394 0.4172129 0.4419388 0.4540522 0.4575883 0.4639162 0.5566347 0.5914953 0.6200680 0.6312887 0.7639995 0.8580654 0.8764013 0.8997253 0.9498719 1.0099698 1.0213621 1.0674853 1.1017649 1.1519184 1.1566201 1.1822546 1.2039047 1.2141932 1.2185534 1.2633630 1.2877138 1.3074735 1.3503135 1.3877939 1.4422751 1.4917506 1.5310121 1.6232909 1.6424794 1.7026575 1.7368938 1.7789719 1.8030427 1.8420621 1.9099384 1.9987511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.18000 0.32000 1002 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844129 -3.3838811 -3.3811753 -3.3806485 -3.3762360 -3.3761217 -2.0033567 -2.0033222 -2.0031975 -2.0031579 -2.0030015 -2.0029913 -2.0023027 -2.0022746 -2.0021700 -2.0020932 -1.4546604 -0.4279452 -0.3715869 -0.3683077 -0.2228272 -0.2086851 0.2131077 0.2349046 0.3230822 0.3299012 0.3410960 0.3542099 0.4029417 0.4134390 0.4381572 0.4551523 0.4562341 0.4647116 0.5507881 0.5843672 0.6172854 0.6231796 0.7687553 0.8538415 0.8835769 0.8913107 0.9605468 1.0223668 1.0329451 1.0707430 1.1142541 1.1443946 1.1676665 1.1770734 1.2055094 1.2166378 1.2173426 1.2646462 1.2858289 1.3088941 1.3609443 1.3724492 1.4623751 1.5158683 1.5381080 1.6196596 1.6507071 1.6821916 1.7180418 1.7689521 1.8048460 1.8454607 1.9097741 1.9999179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 794.519 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.20000 0.32000 1003 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844450 -3.3841896 -3.3808743 -3.3806218 -3.3762053 -3.3761508 -2.0033495 -2.0033340 -2.0032007 -2.0031643 -2.0029915 -2.0029842 -2.0023077 -2.0022779 -2.0021719 -2.0020772 -1.4543389 -0.4269207 -0.3715575 -0.3706735 -0.2210163 -0.2081662 0.2127649 0.2293115 0.3247597 0.3295462 0.3429901 0.3564881 0.4023324 0.4104461 0.4345494 0.4540031 0.4582372 0.4656191 0.5444064 0.5757085 0.6141347 0.6162798 0.7748328 0.8503627 0.8832365 0.8950270 0.9694819 1.0269566 1.0510795 1.0760978 1.1259129 1.1347418 1.1624663 1.1814237 1.2068961 1.2152512 1.2227911 1.2675701 1.2840337 1.3107658 1.3552589 1.3742637 1.4835047 1.5336282 1.5480698 1.6148238 1.6514289 1.6770485 1.6990736 1.7585255 1.8066863 1.8521427 1.9091366 1.9937315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.22000 0.32000 1004 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844747 -3.3844740 -3.3805970 -3.3805959 -3.3761772 -3.3761769 -2.0033472 -2.0033335 -2.0031956 -2.0031637 -2.0029740 -2.0029544 -2.0023041 -2.0022895 -2.0021706 -2.0020716 -1.4540442 -0.4253666 -0.3749893 -0.3700113 -0.2196830 -0.2073800 0.2132862 0.2242662 0.3258229 0.3285767 0.3444921 0.3590225 0.4011499 0.4083305 0.4312280 0.4528463 0.4609434 0.4666703 0.5380304 0.5662816 0.6091401 0.6114038 0.7821004 0.8492386 0.8779793 0.9073159 0.9754857 1.0296590 1.0660549 1.0843217 1.1237495 1.1379492 1.1519842 1.1898001 1.2078557 1.2136012 1.2288688 1.2722819 1.2834365 1.3135062 1.3378370 1.3895135 1.5015497 1.5389508 1.5604617 1.6143284 1.6427145 1.6807804 1.6930140 1.7507413 1.8069868 1.8609238 1.9061681 1.9807074 1.9963146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 861.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.24000 0.32000 1005 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847322 -3.3845009 -3.3805735 -3.3803464 -3.3762009 -3.3761515 -2.0033574 -2.0033270 -2.0031876 -2.0031584 -2.0029695 -2.0029292 -2.0022921 -2.0022808 -2.0021546 -2.0020645 -1.4537806 -0.4233261 -0.3785944 -0.3695489 -0.2187960 -0.2063879 0.2145109 0.2198670 0.3255077 0.3282273 0.3454284 0.3614736 0.3997122 0.4070574 0.4282358 0.4520916 0.4632062 0.4681731 0.5320789 0.5569751 0.6030705 0.6073283 0.7904421 0.8507038 0.8744915 0.9207214 0.9785351 1.0289626 1.0743997 1.0937100 1.1175043 1.1439258 1.1501396 1.1971263 1.2081554 1.2117006 1.2319868 1.2787932 1.2850228 1.3147232 1.3237648 1.4050785 1.5113099 1.5397815 1.5630043 1.6142512 1.6541297 1.6648097 1.7115075 1.7461305 1.8071400 1.8698775 1.8995037 1.9622573 1.9828852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.26000 0.32000 1006 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3845247 -3.3805537 -3.3801286 -3.3762219 -3.3761290 -2.0033610 -2.0033295 -2.0031837 -2.0031619 -2.0029640 -2.0029423 -2.0023196 -2.0022948 -2.0021590 -2.0020721 -1.4535515 -0.4208520 -0.3823350 -0.3692530 -0.2182903 -0.2052783 0.2159239 0.2164669 0.3240118 0.3286612 0.3457770 0.3636067 0.3983231 0.4065103 0.4255629 0.4518044 0.4642766 0.4703896 0.5268968 0.5485484 0.5963392 0.6036633 0.7995404 0.8543289 0.8731351 0.9339012 0.9793581 1.0231576 1.0757075 1.0986022 1.1193606 1.1491693 1.1561566 1.2017507 1.2083059 1.2095535 1.2307940 1.2834036 1.2902506 1.3049252 1.3256547 1.4184765 1.5090922 1.5382674 1.5584866 1.6206174 1.6531179 1.6788015 1.7283589 1.7457882 1.8087536 1.8761431 1.8907009 1.9415940 1.9664600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 752.215 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.28000 0.32000 1007 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851455 -3.3845443 -3.3805370 -3.3799448 -3.3762393 -3.3761104 -2.0033628 -2.0033215 -2.0031743 -2.0031617 -2.0029579 -2.0029359 -2.0023191 -2.0022967 -2.0021569 -2.0020625 -1.4533600 -0.4180104 -0.3861674 -0.3690825 -0.2180709 -0.2041616 0.2131288 0.2182219 0.3223851 0.3291157 0.3456279 0.3653118 0.3971273 0.4066048 0.4231684 0.4520327 0.4642984 0.4727687 0.5227304 0.5415844 0.5891278 0.6006701 0.8086491 0.8594903 0.8742550 0.9448251 0.9789144 1.0128974 1.0732933 1.1009435 1.1280468 1.1591731 1.1604363 1.2015769 1.2068542 1.2119956 1.2255832 1.2810047 1.2919037 1.3077957 1.3338722 1.4265398 1.4983420 1.5346358 1.5536837 1.6324725 1.6485729 1.7046476 1.7415728 1.7518641 1.8125355 1.8740010 1.8828564 1.9257224 1.9491205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.30000 0.32000 1008 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852966 -3.3845600 -3.3805243 -3.3798002 -3.3762534 -3.3760965 -2.0033869 -2.0033269 -2.0031840 -2.0031726 -2.0029671 -2.0029346 -2.0023511 -2.0023073 -2.0021621 -2.0020678 -1.4532084 -0.4148894 -0.3900281 -0.3689977 -0.2180339 -0.2031529 0.2108411 0.2201279 0.3209639 0.3294708 0.3451442 0.3665485 0.3961769 0.4072172 0.4210155 0.4527824 0.4635817 0.4746838 0.5196819 0.5364529 0.5820778 0.5983714 0.8165726 0.8660646 0.8776882 0.9503331 0.9785241 1.0010282 1.0723540 1.1038749 1.1375073 1.1609607 1.1691606 1.2000576 1.2051251 1.2131165 1.2200939 1.2711342 1.2941195 1.3199533 1.3456871 1.4265654 1.4833692 1.5320421 1.5498971 1.6386309 1.6571839 1.7236298 1.7553691 1.7616163 1.8173888 1.8654231 1.8707880 1.9229009 1.9323822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.32000 0.32000 1009 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845715 -3.3805146 -3.3796933 -3.3762631 -3.3760858 -2.0033801 -2.0033264 -2.0031819 -2.0031661 -2.0029763 -2.0029395 -2.0023520 -2.0022901 -2.0021613 -2.0020675 -1.4530988 -0.4116306 -0.3937969 -0.3689639 -0.2180833 -0.2023538 0.2092362 0.2217242 0.3198935 0.3297404 0.3445388 0.3673624 0.3954927 0.4081719 0.4191285 0.4540219 0.4623060 0.4759290 0.5176927 0.5332727 0.5760299 0.5967460 0.8222047 0.8742425 0.8822111 0.9481031 0.9792879 0.9908981 1.0755836 1.1077988 1.1416591 1.1599971 1.1766887 1.2000837 1.2062364 1.2078891 1.2200284 1.2621489 1.2964942 1.3328544 1.3604718 1.4196251 1.4667228 1.5328628 1.5464181 1.6409476 1.6730953 1.7325684 1.7670731 1.7756827 1.8195959 1.8550810 1.8612638 1.9181620 1.9299004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.32000 1010 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854725 -3.3845792 -3.3805095 -3.3796297 -3.3762694 -3.3760799 -2.0033968 -2.0033527 -2.0031899 -2.0031745 -2.0029855 -2.0029485 -2.0023709 -2.0022978 -2.0021662 -2.0020758 -1.4530325 -0.4085823 -0.3971440 -0.3689549 -0.2181446 -0.2018424 0.2082861 0.2227822 0.3192332 0.3299209 0.3440404 0.3678100 0.3950708 0.4091261 0.4176816 0.4555560 0.4607128 0.4765454 0.5165766 0.5317534 0.5718554 0.5957731 0.8252924 0.8826150 0.8860011 0.9413157 0.9803074 0.9844986 1.0811643 1.1132316 1.1338925 1.1634709 1.1820400 1.1967578 1.2025161 1.2109314 1.2202947 1.2555075 1.2975286 1.3436704 1.3747599 1.4104178 1.4513919 1.5357155 1.5429886 1.6428960 1.6879232 1.7334189 1.7741402 1.7898551 1.8140384 1.8468403 1.8613889 1.9079417 1.9406745 1.9936089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.36000 0.32000 1011 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854943 -3.3845816 -3.3805072 -3.3796077 -3.3762717 -3.3760775 -2.0033770 -2.0033516 -2.0031855 -2.0031759 -2.0029902 -2.0029442 -2.0023605 -2.0022854 -2.0021576 -2.0020757 -1.4530103 -0.4070114 -0.3988129 -0.3689537 -0.2181703 -0.2016661 0.2079730 0.2231532 0.3190124 0.3299867 0.3438481 0.3679544 0.3949345 0.4095631 0.4170988 0.4565518 0.4596925 0.4767246 0.5162184 0.5313508 0.5703536 0.5954476 0.8262405 0.8866519 0.8874770 0.9374549 0.9806911 0.9823384 1.0840616 1.1212167 1.1234195 1.1660081 1.1855809 1.1931130 1.2013964 1.2142984 1.2197639 1.2529656 1.2979615 1.3486407 1.3816084 1.4059981 1.4442511 1.5382969 1.5404819 1.6437645 1.6949842 1.7316930 1.7770019 1.8002805 1.8049137 1.8444350 1.8639481 1.9035647 1.9479362 1.9837695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 659.451 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.32000 1012 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841315 -3.3840741 -3.3809414 -3.3808855 -3.3765309 -3.3758432 -2.0033033 -2.0032469 -2.0031897 -2.0031634 -2.0031584 -2.0030686 -2.0023385 -2.0022820 -2.0021898 -2.0021253 -1.4578918 -0.4114252 -0.3882040 -0.3535122 -0.2567580 -0.1986769 0.2411497 0.2666269 0.3132007 0.3140440 0.3238834 0.3600047 0.3791994 0.4462621 0.4651332 0.4710055 0.4733806 0.4768493 0.5717033 0.5986963 0.6662143 0.6760866 0.7547192 0.8270376 0.8729245 0.9181960 0.9410643 0.9443974 1.0204329 1.0552374 1.0772388 1.1136890 1.1144260 1.1234132 1.1442325 1.1970133 1.2541082 1.2620653 1.2764351 1.2829287 1.2992719 1.3282748 1.4025861 1.4998109 1.5611951 1.6015260 1.6774469 1.6801222 1.7324149 1.7909349 1.8365484 1.8526267 1.9204292 1.9367502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1012.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.74000 0.32000 1013 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843590 -3.3840742 -3.3809383 -3.3806568 -3.3765563 -3.3758194 -2.0033037 -2.0032407 -2.0031909 -2.0031646 -2.0031547 -2.0030809 -2.0023330 -2.0022871 -2.0021900 -2.0021299 -1.4581804 -0.4072099 -0.3899915 -0.3542702 -0.2609532 -0.1966721 0.2398017 0.2689521 0.3124784 0.3145407 0.3253045 0.3626913 0.3758029 0.4474057 0.4657191 0.4742234 0.4772135 0.4792326 0.5756432 0.5927925 0.6688466 0.6792675 0.7504787 0.8256162 0.8737691 0.9095637 0.9441816 0.9521200 1.0272403 1.0482940 1.0640528 1.1069767 1.1134581 1.1306915 1.1520403 1.1916090 1.2440121 1.2615634 1.2743269 1.2811689 1.2980088 1.3339315 1.3898004 1.4982086 1.5743886 1.6000252 1.6763294 1.6824643 1.7238287 1.7784932 1.8312040 1.8522755 1.9053402 1.9317664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.32000 1014 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845786 -3.3840523 -3.3809568 -3.3804366 -3.3765789 -3.3757984 -2.0033026 -2.0032345 -2.0031910 -2.0031684 -2.0031619 -2.0030839 -2.0023360 -2.0022838 -2.0021916 -2.0021305 -1.4584340 -0.4029128 -0.3913648 -0.3556702 -0.2647528 -0.1947921 0.2372755 0.2718704 0.3119150 0.3145211 0.3272059 0.3659014 0.3726618 0.4485854 0.4656231 0.4771747 0.4795131 0.4829927 0.5807307 0.5859742 0.6707266 0.6797879 0.7469248 0.8277527 0.8708659 0.9043258 0.9492446 0.9598796 1.0268439 1.0348449 1.0634364 1.1000256 1.1127128 1.1367817 1.1656591 1.1854835 1.2309130 1.2580944 1.2747792 1.2811509 1.2980249 1.3422343 1.3810513 1.4919048 1.5750688 1.6035094 1.6719753 1.6910284 1.7200063 1.7661854 1.8204953 1.8546946 1.8885922 1.9354616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.32000 1015 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847639 -3.3840329 -3.3809729 -3.3802495 -3.3765977 -3.3757809 -2.0032844 -2.0032304 -2.0031990 -2.0031694 -2.0031592 -2.0030691 -2.0023263 -2.0022806 -2.0021878 -2.0021372 -1.4586482 -0.3991536 -0.3917716 -0.3577045 -0.2680272 -0.1931230 0.2344815 0.2746137 0.3114029 0.3145710 0.3289713 0.3692145 0.3700016 0.4499480 0.4650299 0.4797618 0.4812856 0.4867726 0.5782405 0.5875345 0.6698564 0.6791346 0.7452361 0.8322295 0.8638440 0.9059008 0.9540748 0.9655763 1.0166488 1.0225261 1.0687114 1.1024412 1.1121141 1.1413392 1.1722970 1.1831848 1.2188644 1.2530871 1.2746127 1.2828482 1.2983526 1.3476271 1.3821420 1.4822568 1.5697008 1.6058430 1.6679095 1.6943386 1.7272343 1.7545330 1.8094234 1.8468432 1.8896148 1.9387374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.32000 1016 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849117 -3.3840175 -3.3809858 -3.3801011 -3.3766125 -3.3757669 -2.0032711 -2.0032292 -2.0031935 -2.0031655 -2.0031646 -2.0030801 -2.0023190 -2.0022775 -2.0021958 -2.0021329 -1.4588189 -0.3973724 -0.3898950 -0.3603001 -0.2706700 -0.1917410 0.2319610 0.2767930 0.3109346 0.3147829 0.3304635 0.3673995 0.3727145 0.4515195 0.4641121 0.4818741 0.4829203 0.4898838 0.5713079 0.5949072 0.6637896 0.6803420 0.7454548 0.8350860 0.8594602 0.9111148 0.9572388 0.9669101 0.9998843 1.0197801 1.0712256 1.1116507 1.1133319 1.1443631 1.1668795 1.1884698 1.2093565 1.2472652 1.2740922 1.2848027 1.2982516 1.3459458 1.3964225 1.4715719 1.5604302 1.6066677 1.6642197 1.6898568 1.7410012 1.7459872 1.7988943 1.8385160 1.9005307 1.9380641 1.9880015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.82000 0.32000 1017 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850189 -3.3840059 -3.3809959 -3.3799933 -3.3766229 -3.3757568 -2.0032536 -2.0032260 -2.0031980 -2.0031726 -2.0031516 -2.0030782 -2.0023164 -2.0022819 -2.0021896 -2.0021264 -1.4589432 -0.3972997 -0.3862413 -0.3632520 -0.2726039 -0.1907077 0.2300102 0.2783016 0.3105679 0.3150308 0.3316626 0.3655264 0.3754129 0.4531784 0.4630345 0.4834405 0.4843601 0.4921175 0.5654906 0.6029320 0.6550166 0.6822648 0.7467027 0.8324931 0.8627165 0.9178961 0.9551257 0.9657184 0.9861151 1.0213960 1.0741298 1.1109168 1.1221613 1.1463645 1.1647627 1.1908571 1.2023087 1.2421408 1.2739132 1.2868598 1.2978254 1.3419800 1.4168122 1.4620965 1.5479581 1.6079273 1.6592262 1.6843118 1.7399958 1.7529659 1.7908762 1.8382339 1.9087614 1.9357483 1.9800444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1132.902 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.84000 0.32000 1018 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850839 -3.3839990 -3.3810020 -3.3799286 -3.3766293 -3.3757507 -2.0032602 -2.0032295 -2.0031807 -2.0031731 -2.0031341 -2.0030700 -2.0023185 -2.0022955 -2.0021809 -2.0021355 -1.4590187 -0.3975372 -0.3827560 -0.3660316 -0.2737804 -0.1900689 0.2287861 0.2791684 0.3103383 0.3152041 0.3324772 0.3643066 0.3771776 0.4546131 0.4620263 0.4844006 0.4853973 0.4934145 0.5616032 0.6104490 0.6465187 0.6837466 0.7479500 0.8285433 0.8686055 0.9255298 0.9463880 0.9665694 0.9765853 1.0244920 1.0787762 1.1082611 1.1217470 1.1514901 1.1697156 1.1900662 1.1947025 1.2389215 1.2737054 1.2883578 1.2972966 1.3389943 1.4359682 1.4550663 1.5352077 1.6093872 1.6531774 1.6809903 1.7384162 1.7566489 1.7873117 1.8442822 1.9047819 1.9419003 1.9738040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 649.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.32000 1019 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851047 -3.3839965 -3.3810044 -3.3799069 -3.3766315 -3.3757484 -2.0032654 -2.0032304 -2.0031797 -2.0031757 -2.0031321 -2.0030729 -2.0023198 -2.0022940 -2.0021823 -2.0021455 -1.4590440 -0.3976434 -0.3811811 -0.3673438 -0.2741750 -0.1898529 0.2283703 0.2794540 0.3102615 0.3152637 0.3327712 0.3638855 0.3777892 0.4552361 0.4615618 0.4847208 0.4857855 0.4938314 0.5602381 0.6141275 0.6424401 0.6842956 0.7484563 0.8269251 0.8713116 0.9315346 0.9392643 0.9675264 0.9726720 1.0258696 1.0819183 1.1055680 1.1205561 1.1537661 1.1761183 1.1877646 1.1900413 1.2377246 1.2735284 1.2890122 1.2969825 1.3379630 1.4467208 1.4501786 1.5291464 1.6100904 1.6503110 1.6802056 1.7381410 1.7568497 1.7866298 1.8485188 1.9002119 1.9477599 1.9697726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 814.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.04000 0.34000 1020 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840458 -3.3833713 -3.3816518 -3.3809822 -3.3764430 -3.3759268 -2.0033338 -2.0032841 -2.0031962 -2.0031687 -2.0031267 -2.0030412 -2.0023172 -2.0022794 -2.0021897 -2.0021141 -1.4569583 -0.4222367 -0.3823694 -0.3533597 -0.2438734 -0.2043862 0.2342841 0.2635756 0.3115795 0.3167218 0.3267780 0.3536080 0.3902296 0.4412579 0.4592710 0.4608087 0.4630042 0.4715822 0.5677584 0.6097906 0.6519941 0.6656687 0.7586623 0.8338186 0.8841376 0.9140661 0.9210565 0.9642487 1.0013736 1.0681035 1.0836416 1.1058663 1.1244646 1.1509491 1.1696093 1.2089081 1.2384914 1.2646433 1.2888949 1.2905442 1.3211696 1.3361808 1.4455201 1.4879145 1.4949409 1.5999694 1.6659147 1.6968219 1.7544774 1.8208968 1.8369965 1.8758494 1.9352943 1.9519680 1.9975825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.06000 0.34000 1021 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840800 -3.3830425 -3.3819834 -3.3809526 -3.3764090 -3.3759581 -2.0033224 -2.0032847 -2.0031942 -2.0031644 -2.0030934 -2.0030297 -2.0023219 -2.0022819 -2.0021634 -2.0021046 -1.4566183 -0.4249131 -0.3802881 -0.3542925 -0.2398202 -0.2059523 0.2297484 0.2621390 0.3121268 0.3185178 0.3287556 0.3522507 0.3939380 0.4379019 0.4566460 0.4576937 0.4612131 0.4692521 0.5677991 0.6099743 0.6452358 0.6620809 0.7577955 0.8378141 0.8919816 0.9080867 0.9194711 0.9735059 1.0021366 1.0538148 1.0940179 1.1013492 1.1319270 1.1619506 1.1854863 1.2118398 1.2296420 1.2641255 1.2898169 1.2944849 1.3239473 1.3551760 1.4520897 1.4690620 1.4952327 1.5992889 1.6609084 1.7116890 1.7544155 1.8123475 1.8446914 1.8853682 1.9085248 1.9535502 1.9933817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.08000 0.34000 1022 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841155 -3.3827029 -3.3823269 -3.3809221 -3.3763748 -3.3759904 -2.0033198 -2.0032915 -2.0031938 -2.0031650 -2.0030787 -2.0030267 -2.0023226 -2.0022833 -2.0021600 -2.0021006 -1.4562701 -0.4270212 -0.3782927 -0.3556867 -0.2360233 -0.2072055 0.2253040 0.2590987 0.3140002 0.3206300 0.3309239 0.3511617 0.3974177 0.4335640 0.4542341 0.4550823 0.4599541 0.4668215 0.5679017 0.6085627 0.6383089 0.6576129 0.7563657 0.8432353 0.8923833 0.9050250 0.9261857 0.9749738 1.0055302 1.0502186 1.0962846 1.1059483 1.1387505 1.1717635 1.1981153 1.2144701 1.2207884 1.2629551 1.2902638 1.2985367 1.3278174 1.3738874 1.4478054 1.4552270 1.5055968 1.5997270 1.6547484 1.7280524 1.7497764 1.7984549 1.8446379 1.8784206 1.8999510 1.9551457 1.9984195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.10000 0.34000 1023 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841511 -3.3826765 -3.3823576 -3.3808906 -3.3763402 -3.3760227 -2.0033198 -2.0033003 -2.0031864 -2.0031466 -2.0030652 -2.0030206 -2.0023116 -2.0022653 -2.0021570 -2.0020895 -1.4559195 -0.4285347 -0.3764460 -0.3574961 -0.2325807 -0.2080866 0.2213508 0.2546873 0.3166389 0.3230873 0.3331429 0.3503700 0.4004670 0.4287275 0.4514849 0.4532447 0.4592884 0.4645822 0.5672998 0.6060047 0.6319604 0.6516496 0.7554572 0.8495241 0.8868877 0.9052833 0.9348087 0.9748467 1.0093129 1.0572177 1.0919795 1.1190978 1.1448372 1.1793455 1.2037591 1.2141495 1.2179808 1.2610989 1.2904694 1.3023318 1.3323732 1.3896059 1.4351804 1.4569277 1.5182269 1.6030879 1.6477495 1.7383873 1.7452443 1.7811421 1.8372881 1.8554129 1.9103261 1.9606360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.12000 0.34000 1024 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841872 -3.3830263 -3.3820128 -3.3808599 -3.3763059 -3.3760554 -2.0033263 -2.0033114 -2.0031869 -2.0031467 -2.0030517 -2.0030188 -2.0023087 -2.0022697 -2.0021617 -2.0020958 -1.4555723 -0.4294395 -0.3747999 -0.3596802 -0.2295593 -0.2085681 0.2181402 0.2494119 0.3192922 0.3257909 0.3352732 0.3500415 0.4028364 0.4238342 0.4482922 0.4523442 0.4587780 0.4630119 0.5652516 0.6026492 0.6265613 0.6442347 0.7559462 0.8558543 0.8798790 0.9065419 0.9372867 0.9835522 1.0145071 1.0669962 1.0905716 1.1328697 1.1488659 1.1831732 1.2017169 1.2138015 1.2199888 1.2589314 1.2899934 1.3045350 1.3368658 1.3997254 1.4268409 1.4697863 1.5291917 1.6100124 1.6407803 1.7225966 1.7554303 1.7654751 1.8199846 1.8470975 1.9112736 1.9761592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 813.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.14000 0.34000 1025 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842228 -3.3833710 -3.3816742 -3.3808292 -3.3762720 -3.3760882 -2.0033345 -2.0033261 -2.0031921 -2.0031567 -2.0030291 -2.0030088 -2.0023107 -2.0022803 -2.0021687 -2.0020954 -1.4552337 -0.4297328 -0.3733914 -0.3622020 -0.2269894 -0.2086575 0.2158254 0.2437529 0.3215198 0.3282482 0.3372688 0.3504373 0.4043258 0.4192026 0.4447827 0.4525845 0.4577992 0.4626074 0.5614288 0.5982667 0.6222952 0.6360946 0.7581522 0.8604936 0.8747745 0.9039462 0.9406126 0.9990154 1.0217628 1.0719450 1.0961232 1.1454766 1.1496486 1.1826259 1.2016979 1.2137410 1.2194660 1.2576107 1.2886032 1.3057557 1.3425692 1.3966089 1.4332419 1.4907453 1.5373659 1.6171993 1.6380277 1.7007086 1.7413882 1.7693834 1.8051420 1.8451682 1.9088120 1.9932164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 779.198 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.804 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.16000 0.34000 1026 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842574 -3.3837058 -3.3813466 -3.3807997 -3.3762391 -3.3761204 -2.0033543 -2.0033352 -2.0032015 -2.0031721 -2.0030143 -2.0030106 -2.0023111 -2.0022841 -2.0021849 -2.0020936 -1.4549089 -0.4294223 -0.3722401 -0.3650295 -0.2248704 -0.2083948 0.2144771 0.2380767 0.3232448 0.3297075 0.3392580 0.3517014 0.4048394 0.4150844 0.4411553 0.4539430 0.4565217 0.4630888 0.5561179 0.5921051 0.6191565 0.6282152 0.7619654 0.8584579 0.8780495 0.8974025 0.9489770 1.0146493 1.0313634 1.0727531 1.1072911 1.1423380 1.1593363 1.1782819 1.2042782 1.2132951 1.2181490 1.2577113 1.2866900 1.3066265 1.3510547 1.3835458 1.4514040 1.5143543 1.5434101 1.6161770 1.6466662 1.6777538 1.7217291 1.7680367 1.8004996 1.8463418 1.9074480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.18000 0.34000 1027 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842900 -3.3840235 -3.3810344 -3.3807707 -3.3762070 -3.3761508 -2.0033376 -2.0033306 -2.0031996 -2.0031579 -2.0029965 -2.0029813 -2.0023004 -2.0022756 -2.0021811 -2.0020821 -1.4546027 -0.4285262 -0.3713470 -0.3681323 -0.2231822 -0.2078368 0.2140935 0.2326479 0.3244716 0.3299125 0.3412721 0.3536707 0.4044169 0.4117282 0.4375965 0.4550567 0.4565223 0.4639773 0.5499678 0.5839467 0.6166666 0.6211847 0.7671526 0.8534801 0.8873607 0.8903391 0.9591181 1.0263110 1.0430737 1.0749324 1.1193372 1.1340513 1.1643868 1.1743773 1.2067624 1.2162327 1.2180129 1.2596764 1.2847302 1.3083283 1.3622640 1.3679772 1.4727620 1.5338528 1.5498646 1.6140599 1.6460826 1.6727837 1.7013481 1.7605317 1.8016866 1.8508918 1.9072652 1.9999618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.20000 0.34000 1028 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843211 -3.3843204 -3.3807448 -3.3807443 -3.3761788 -3.3761778 -2.0033435 -2.0033367 -2.0031990 -2.0031644 -2.0029836 -2.0029770 -2.0023051 -2.0022881 -2.0021809 -2.0020814 -1.4543194 -0.4270731 -0.3714822 -0.3706968 -0.2219017 -0.2070426 0.2145997 0.2276515 0.3251081 0.3293330 0.3430483 0.3559824 0.4031846 0.4093313 0.4342350 0.4541995 0.4592274 0.4651130 0.5436080 0.5745369 0.6141233 0.6148617 0.7735454 0.8500496 0.8842476 0.8991210 0.9683618 1.0323505 1.0537517 1.0814579 1.1241048 1.1321313 1.1540579 1.1822690 1.2073977 1.2150758 1.2243470 1.2630847 1.2832782 1.3102671 1.3502019 1.3770360 1.4926585 1.5415211 1.5569501 1.6168835 1.6340271 1.6804000 1.6916527 1.7525461 1.8026963 1.8580010 1.9065071 1.9885472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.22000 0.34000 1029 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845923 -3.3843489 -3.3807202 -3.3804802 -3.3762041 -3.3761511 -2.0033460 -2.0033292 -2.0031926 -2.0031620 -2.0029868 -2.0029389 -2.0022964 -2.0022853 -2.0021834 -2.0020736 -1.4540630 -0.4251020 -0.3750484 -0.3702600 -0.2210031 -0.2060688 0.2158535 0.2232171 0.3248971 0.3287421 0.3443387 0.3583017 0.4014801 0.4078796 0.4311526 0.4535821 0.4617266 0.4667282 0.5375698 0.5649452 0.6086388 0.6112445 0.7810806 0.8492732 0.8796006 0.9121433 0.9753633 1.0322606 1.0617124 1.0903253 1.1177983 1.1418707 1.1462423 1.1908404 1.2073429 1.2130970 1.2304708 1.2683856 1.2831943 1.3128142 1.3331166 1.3924938 1.5062384 1.5417917 1.5570063 1.6130910 1.6481528 1.6638160 1.7113684 1.7460906 1.8033012 1.8663089 1.9033848 1.9708800 1.9882005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 610.283 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.24000 0.34000 1030 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848342 -3.3843741 -3.3806992 -3.3802452 -3.3762267 -3.3761276 -2.0033600 -2.0033303 -2.0031933 -2.0031652 -2.0029760 -2.0029449 -2.0022913 -2.0022836 -2.0021669 -2.0020782 -1.4538370 -0.4226621 -0.3787979 -0.3699978 -0.2204478 -0.2049806 0.2176185 0.2194557 0.3237807 0.3286051 0.3450321 0.3603967 0.3997261 0.4071699 0.4283702 0.4533240 0.4631567 0.4690870 0.5322626 0.5560656 0.6019293 0.6082571 0.7896511 0.8511502 0.8765647 0.9252995 0.9796287 1.0267259 1.0655144 1.0967608 1.1155483 1.1459624 1.1518194 1.1980627 1.2066862 1.2106993 1.2325627 1.2757270 1.2847643 1.3116192 1.3219142 1.4072440 1.5076491 1.5383158 1.5532756 1.6161963 1.6490499 1.6760535 1.7302533 1.7429407 1.8050839 1.8738042 1.8969995 1.9491674 1.9710134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.26000 0.34000 1031 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850409 -3.3843954 -3.3806807 -3.3800441 -3.3762461 -3.3761068 -2.0033603 -2.0033315 -2.0031864 -2.0031679 -2.0029681 -2.0029427 -2.0023182 -2.0022972 -2.0021704 -2.0020819 -1.4536441 -0.4198153 -0.3826891 -0.3698665 -0.2201736 -0.2038606 0.2162342 0.2198197 0.3222436 0.3287755 0.3451349 0.3621395 0.3981749 0.4070678 0.4258569 0.4534579 0.4635720 0.4716749 0.5279906 0.5485725 0.5946090 0.6054996 0.7989112 0.8551432 0.8754012 0.9368683 0.9813019 1.0172126 1.0651938 1.0993515 1.1209054 1.1517450 1.1606901 1.2008158 1.2070931 1.2092826 1.2300822 1.2819324 1.2883021 1.3021545 1.3254321 1.4181001 1.4977458 1.5313547 1.5524569 1.6272619 1.6419969 1.7025962 1.7427109 1.7485872 1.8093864 1.8769063 1.8882675 1.9289624 1.9529676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.28000 0.34000 1032 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852114 -3.3844128 -3.3806653 -3.3798793 -3.3762618 -3.3760906 -2.0033805 -2.0033230 -2.0031838 -2.0031707 -2.0029676 -2.0029385 -2.0023187 -2.0023028 -2.0021656 -2.0020713 -1.4534869 -0.4166419 -0.3866635 -0.3698233 -0.2200992 -0.2028047 0.2137937 0.2219434 0.3207054 0.3291059 0.3447321 0.3634889 0.3969049 0.4074887 0.4235737 0.4539853 0.4633010 0.4738335 0.5248640 0.5429615 0.5870430 0.6031716 0.8080843 0.8605185 0.8763925 0.9442932 0.9812343 1.0055051 1.0656893 1.1010129 1.1306205 1.1568140 1.1683355 1.1993204 1.2057000 1.2127405 1.2236121 1.2778857 1.2909785 1.3069063 1.3337307 1.4215610 1.4830429 1.5259306 1.5518441 1.6354779 1.6470241 1.7222436 1.7549812 1.7590560 1.8162313 1.8723364 1.8752860 1.9208389 1.9355779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1153.202 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.60000 0.30000 0.34000 1033 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853417 -3.3844268 -3.3806540 -3.3797529 -3.3762736 -3.3760779 -2.0033794 -2.0033283 -2.0031904 -2.0031711 -2.0029838 -2.0029475 -2.0023409 -2.0022912 -2.0021679 -2.0020734 -1.4533674 -0.4132593 -0.3906250 -0.3698288 -0.2201378 -0.2019113 0.2119993 0.2238342 0.3193962 0.3295499 0.3439995 0.3644465 0.3959413 0.4083136 0.4215117 0.4548908 0.4624997 0.4752961 0.5227592 0.5395203 0.5799102 0.6013739 0.8160050 0.8667876 0.8793841 0.9451439 0.9811345 0.9938246 1.0707389 1.1031873 1.1389369 1.1584657 1.1729484 1.1984015 1.2063795 1.2125654 1.2188247 1.2685992 1.2938195 1.3190008 1.3454587 1.4165404 1.4665952 1.5254374 1.5498137 1.6382426 1.6624631 1.7332919 1.7651544 1.7726568 1.8224925 1.8575809 1.8672859 1.9206949 1.9263878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.34000 1034 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854294 -3.3844358 -3.3806465 -3.3796676 -3.3762818 -3.3760695 -2.0033729 -2.0033352 -2.0031876 -2.0031713 -2.0029829 -2.0029467 -2.0023414 -2.0022909 -2.0021683 -2.0020740 -1.4532868 -0.4098987 -0.3943603 -0.3698512 -0.2202117 -0.2012641 0.2108291 0.2252437 0.3184574 0.3300222 0.3432016 0.3650526 0.3952902 0.4093091 0.4197783 0.4560982 0.4613201 0.4760782 0.5214223 0.5380844 0.5741219 0.6001542 0.8215606 0.8734896 0.8831509 0.9404389 0.9816159 0.9845579 1.0797054 1.1066349 1.1375492 1.1597930 1.1773262 1.1971036 1.2041186 1.2121020 1.2198306 1.2608763 1.2958775 1.3311124 1.3589187 1.4068001 1.4503324 1.5285361 1.5468989 1.6411318 1.6793616 1.7368718 1.7699059 1.7860706 1.8212185 1.8465866 1.8666674 1.9107329 1.9387567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.34000 1035 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854735 -3.3844411 -3.3806427 -3.3796250 -3.3762859 -3.3760651 -2.0033788 -2.0033398 -2.0031847 -2.0031682 -2.0029955 -2.0029436 -2.0023582 -2.0022956 -2.0021735 -2.0020805 -1.4532463 -0.4072687 -0.3971744 -0.3698681 -0.2202636 -0.2009245 0.2102529 0.2259951 0.3179703 0.3303443 0.3426706 0.3653419 0.3949572 0.4100610 0.4186847 0.4573307 0.4600819 0.4763891 0.5207438 0.5378377 0.5707646 0.5995368 0.8242980 0.8786149 0.8857401 0.9353574 0.9789314 0.9825267 1.0872187 1.1135178 1.1261937 1.1625707 1.1835156 1.1933400 1.1989596 1.2169988 1.2197991 1.2561184 1.2967972 1.3396395 1.3694574 1.3985504 1.4385316 1.5318916 1.5442428 1.6429695 1.6935745 1.7324270 1.7742253 1.7955621 1.8120497 1.8417861 1.8723145 1.9045038 1.9548553 1.9892466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.34000 1036 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840117 -3.3839485 -3.3810701 -3.3810083 -3.3765039 -3.3758692 -2.0033270 -2.0032651 -2.0031911 -2.0031635 -2.0031496 -2.0030539 -2.0023402 -2.0022856 -2.0021993 -2.0021217 -1.4575913 -0.4153542 -0.3865002 -0.3530731 -0.2522418 -0.2006511 0.2408291 0.2642303 0.3135355 0.3140837 0.3240322 0.3575044 0.3827317 0.4448626 0.4639863 0.4676807 0.4692139 0.4755083 0.5700230 0.6036946 0.6614047 0.6732035 0.7566979 0.8282073 0.8725670 0.9231787 0.9317016 0.9421516 1.0126410 1.0653693 1.0945195 1.1109578 1.1123857 1.1324287 1.1463677 1.2014842 1.2533223 1.2624487 1.2823646 1.2852103 1.3039524 1.3256276 1.4173536 1.4939053 1.5377415 1.5989364 1.6723279 1.6816601 1.7426249 1.8058935 1.8341961 1.8632722 1.9297976 1.9547478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.34000 1037 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842507 -3.3839495 -3.3810658 -3.3807676 -3.3765302 -3.3758439 -2.0033056 -2.0032457 -2.0031924 -2.0031615 -2.0031504 -2.0030668 -2.0023307 -2.0022880 -2.0021842 -2.0021278 -1.4578732 -0.4112854 -0.3883891 -0.3538129 -0.2562721 -0.1986765 0.2412497 0.2657187 0.3132202 0.3146095 0.3236334 0.3602519 0.3791562 0.4459072 0.4649931 0.4709922 0.4734973 0.4773696 0.5729159 0.5979258 0.6641743 0.6761559 0.7541528 0.8268571 0.8721982 0.9118986 0.9404271 0.9454733 1.0218511 1.0581005 1.0792829 1.1085852 1.1165766 1.1330977 1.1503900 1.1965795 1.2536141 1.2611667 1.2754929 1.2834166 1.2990755 1.3307994 1.4031727 1.4927593 1.5531515 1.5981518 1.6776372 1.6807420 1.7338799 1.7933714 1.8373281 1.8549663 1.9160258 1.9440679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.34000 1038 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844868 -3.3839261 -3.3810856 -3.3805308 -3.3765541 -3.3758213 -2.0033051 -2.0032397 -2.0031905 -2.0031615 -2.0031526 -2.0030723 -2.0023345 -2.0022851 -2.0021873 -2.0021287 -1.4581252 -0.4069497 -0.3900258 -0.3551854 -0.2600063 -0.1967637 0.2398797 0.2682779 0.3126609 0.3150914 0.3239475 0.3635022 0.3758035 0.4469515 0.4653220 0.4741118 0.4768110 0.4800308 0.5770879 0.5909150 0.6664737 0.6767776 0.7514145 0.8283422 0.8707786 0.9023412 0.9482765 0.9526659 1.0275859 1.0485232 1.0689646 1.1041429 1.1101652 1.1424774 1.1622089 1.1906816 1.2432264 1.2605741 1.2727703 1.2826986 1.2977396 1.3392605 1.3913904 1.4874787 1.5594183 1.6003248 1.6774685 1.6893979 1.7272107 1.7816166 1.8350434 1.8510797 1.8937566 1.9438549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.34000 1039 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846905 -3.3839059 -3.3811032 -3.3803266 -3.3765747 -3.3758021 -2.0032929 -2.0032371 -2.0032028 -2.0031643 -2.0031611 -2.0030736 -2.0023377 -2.0022851 -2.0021906 -2.0021376 -1.4583428 -0.4025866 -0.3912180 -0.3571906 -0.2633112 -0.1950068 0.2376700 0.2711131 0.3122876 0.3151809 0.3247231 0.3670270 0.3727463 0.4481993 0.4650900 0.4769206 0.4787506 0.4835598 0.5815447 0.5842944 0.6677430 0.6750336 0.7495388 0.8326120 0.8645387 0.9005248 0.9544115 0.9610170 1.0239655 1.0337281 1.0719735 1.1009975 1.1082878 1.1484001 1.1731128 1.1852579 1.2302999 1.2571860 1.2730526 1.2831680 1.2974121 1.3480300 1.3858551 1.4786492 1.5585438 1.6036398 1.6744606 1.6975219 1.7296326 1.7705291 1.8254548 1.8470560 1.8815385 1.9457806 1.9990130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1017.280 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.78000 0.34000 1040 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848578 -3.3838886 -3.3811182 -3.3801586 -3.3765918 -3.3757863 -2.0032846 -2.0032345 -2.0032012 -2.0031669 -2.0031617 -2.0030730 -2.0023332 -2.0022841 -2.0021872 -2.0021344 -1.4585219 -0.3988424 -0.3914103 -0.3597779 -0.2660741 -0.1934911 0.2353661 0.2736103 0.3120184 0.3151238 0.3257379 0.3700686 0.3704722 0.4497236 0.4644237 0.4793067 0.4802696 0.4867472 0.5754386 0.5895636 0.6643430 0.6746982 0.7491111 0.8366260 0.8582125 0.9042682 0.9589721 0.9673904 1.0111374 1.0244248 1.0756243 1.1031461 1.1123174 1.1513688 1.1719120 1.1883705 1.2185833 1.2523444 1.2734786 1.2851369 1.2972576 1.3503527 1.3931434 1.4682937 1.5531462 1.6061102 1.6716272 1.6952688 1.7438186 1.7612796 1.8121093 1.8381063 1.8867586 1.9453117 1.9835369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.34000 1041 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849855 -3.3838744 -3.3811301 -3.3800302 -3.3766040 -3.3757741 -2.0032730 -2.0032316 -2.0031983 -2.0031596 -2.0031511 -2.0030770 -2.0023252 -2.0022651 -2.0021930 -2.0021191 -1.4586592 -0.3970382 -0.3894513 -0.3628053 -0.2682095 -0.1922876 0.2333943 0.2754950 0.3118195 0.3150131 0.3268366 0.3678747 0.3734545 0.4514765 0.4634525 0.4811745 0.4816451 0.4891067 0.5689325 0.5970781 0.6564318 0.6764990 0.7498405 0.8344089 0.8600763 0.9104037 0.9605137 0.9681908 0.9986043 1.0216247 1.0767550 1.1039505 1.1242573 1.1492607 1.1690870 1.1930992 1.2091640 1.2474115 1.2736282 1.2876513 1.2966458 1.3468341 1.4109769 1.4587662 1.5438604 1.6083398 1.6693455 1.6876311 1.7522002 1.7626701 1.7977702 1.8358406 1.8966091 1.9392715 1.9728901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.82000 0.34000 1042 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850715 -3.3838653 -3.3811378 -3.3799437 -3.3766126 -3.3757658 -2.0032595 -2.0032294 -2.0031907 -2.0031665 -2.0031372 -2.0030663 -2.0023193 -2.0022735 -2.0021741 -2.0021282 -1.4587523 -0.3968150 -0.3860586 -0.3659277 -0.2696597 -0.1914533 0.2319843 0.2767157 0.3116900 0.3148813 0.3278043 0.3662882 0.3756407 0.4532181 0.4623585 0.4824632 0.4827779 0.4905423 0.5640691 0.6048934 0.6474757 0.6782902 0.7509609 0.8290693 0.8668595 0.9180007 0.9531039 0.9685194 0.9902034 1.0241185 1.0786112 1.1031167 1.1299362 1.1507956 1.1707887 1.1939708 1.2009628 1.2434286 1.2735333 1.2901453 1.2959686 1.3430058 1.4300585 1.4525985 1.5319496 1.6105736 1.6659779 1.6806404 1.7493903 1.7724602 1.7876782 1.8417223 1.9012810 1.9335074 1.9663239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.84000 0.34000 1043 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851154 -3.3838609 -3.3811417 -3.3799009 -3.3766170 -3.3757619 -2.0032690 -2.0032325 -2.0031893 -2.0031733 -2.0031414 -2.0030686 -2.0023207 -2.0022846 -2.0021794 -2.0021332 -1.4587992 -0.3968996 -0.3833877 -0.3682680 -0.2703921 -0.1910264 0.2312528 0.2773068 0.3116264 0.3147870 0.3283794 0.3654461 0.3767935 0.4544482 0.4615058 0.4831107 0.4834590 0.4911663 0.5614642 0.6110284 0.6405478 0.6793373 0.7517424 0.8256474 0.8718955 0.9266508 0.9416054 0.9698948 0.9853105 1.0272938 1.0814107 1.1008470 1.1267548 1.1585532 1.1747769 1.1906229 1.1951977 1.2413154 1.2733849 1.2919285 1.2945628 1.3407232 1.4395632 1.4542016 1.5216660 1.6120497 1.6618366 1.6777599 1.7480292 1.7739603 1.7850553 1.8505473 1.8960713 1.9361911 1.9607575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.04000 0.36000 1044 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839193 -3.3832230 -3.3818030 -3.3811105 -3.3764123 -3.3759561 -2.0033275 -2.0032882 -2.0031986 -2.0031758 -2.0031058 -2.0030363 -2.0023169 -2.0022644 -2.0021865 -2.0021004 -1.4567063 -0.4253124 -0.3807476 -0.3529643 -0.2405475 -0.2057120 0.2307056 0.2612665 0.3140754 0.3179784 0.3285631 0.3509166 0.3941228 0.4396652 0.4568750 0.4574532 0.4600886 0.4701908 0.5691674 0.6130946 0.6472782 0.6645251 0.7554314 0.8313905 0.8916361 0.9047176 0.9257275 0.9656402 0.9959415 1.0647169 1.0941256 1.1150240 1.1236149 1.1616659 1.1771585 1.2123029 1.2298976 1.2614226 1.2901397 1.2933630 1.3214344 1.3534674 1.4520877 1.4704151 1.5000116 1.5916301 1.6543171 1.6993848 1.7578005 1.8140909 1.8478612 1.8867443 1.9149328 1.9622950 1.9873446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1153.202 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.38000 0.06000 0.36000 1045 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839534 -3.3828876 -3.3821406 -3.3810803 -3.3763778 -3.3759880 -2.0033194 -2.0032889 -2.0031949 -2.0031637 -2.0030752 -2.0030243 -2.0023163 -2.0022643 -2.0021595 -2.0020934 -1.4563912 -0.4276209 -0.3788059 -0.3539081 -0.2370428 -0.2069523 0.2263410 0.2591677 0.3157785 0.3198593 0.3303944 0.3495836 0.3978283 0.4359020 0.4545862 0.4547990 0.4583723 0.4678382 0.5697431 0.6124316 0.6414809 0.6605048 0.7537387 0.8360896 0.8959043 0.8997440 0.9282119 0.9726790 0.9987046 1.0532713 1.1042691 1.1119061 1.1286066 1.1713646 1.1912938 1.2151269 1.2213694 1.2599271 1.2908042 1.2970599 1.3240575 1.3725321 1.4490607 1.4567870 1.5114071 1.5916699 1.6481815 1.7136007 1.7526943 1.8006990 1.8518093 1.8853037 1.8998022 1.9590160 1.9916778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.08000 0.36000 1046 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839886 -3.3825443 -3.3824877 -3.3810494 -3.3763436 -3.3760202 -2.0033141 -2.0032969 -2.0031892 -2.0031632 -2.0030632 -2.0030219 -2.0023087 -2.0022667 -2.0021572 -2.0020907 -1.4560716 -0.4293340 -0.3769967 -0.3553185 -0.2338687 -0.2078194 0.2224068 0.2557438 0.3182085 0.3220736 0.3322331 0.3486352 0.4011869 0.4312511 0.4522960 0.4530711 0.4571060 0.4655573 0.5700011 0.6101857 0.6358307 0.6551439 0.7522129 0.8427997 0.8932748 0.8969142 0.9371736 0.9731170 1.0034790 1.0536748 1.1061644 1.1157391 1.1351704 1.1788799 1.1989851 1.2152328 1.2179035 1.2576669 1.2909685 1.3005851 1.3277452 1.3878538 1.4367230 1.4581328 1.5246062 1.5946946 1.6414330 1.7285681 1.7409821 1.7846563 1.8459765 1.8625088 1.9111559 1.9578874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.10000 0.36000 1047 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840242 -3.3828379 -3.3821987 -3.3810186 -3.3763088 -3.3760538 -2.0033198 -2.0033077 -2.0031852 -2.0031404 -2.0030552 -2.0030220 -2.0023113 -2.0022734 -2.0021642 -2.0020953 -1.4557529 -0.4304327 -0.3753761 -0.3571547 -0.2310925 -0.2082819 0.2191800 0.2513030 0.3206423 0.3247187 0.3339967 0.3481500 0.4039491 0.4262878 0.4502399 0.4514145 0.4565838 0.4636603 0.5691062 0.6070600 0.6306770 0.6482328 0.7518066 0.8504170 0.8866303 0.8976627 0.9420442 0.9763371 1.0094269 1.0631315 1.1009782 1.1274281 1.1410883 1.1827740 1.1982709 1.2148499 1.2199382 1.2547459 1.2907046 1.3032571 1.3315953 1.3986398 1.4267813 1.4699558 1.5354885 1.6019589 1.6350874 1.7216365 1.7427195 1.7679738 1.8282523 1.8538538 1.9133539 1.9690464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 619.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.12000 0.36000 1048 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840600 -3.3831852 -3.3818559 -3.3809872 -3.3762745 -3.3760863 -2.0033252 -2.0033073 -2.0031884 -2.0031427 -2.0030392 -2.0030197 -2.0023074 -2.0022755 -2.0021678 -2.0021026 -1.4554401 -0.4309086 -0.3739856 -0.3593799 -0.2287378 -0.2083514 0.2168322 0.2462626 0.3225548 0.3274863 0.3356657 0.3483104 0.4058626 0.4214350 0.4473447 0.4511512 0.4563606 0.4624984 0.5663938 0.6034891 0.6260124 0.6403570 0.7530353 0.8578934 0.8788542 0.9001430 0.9398294 0.9881322 1.0179796 1.0741071 1.0980897 1.1383516 1.1450145 1.1822949 1.1981144 1.2150848 1.2204399 1.2521323 1.2896634 1.3044132 1.3357973 1.4029412 1.4249659 1.4902884 1.5428689 1.6102527 1.6332040 1.6979641 1.7438039 1.7596146 1.8114601 1.8507524 1.9100629 1.9859480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.14000 0.36000 1049 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840952 -3.3835258 -3.3815221 -3.3809567 -3.3762408 -3.3761191 -2.0033326 -2.0033217 -2.0031929 -2.0031532 -2.0030243 -2.0030149 -2.0023097 -2.0022860 -2.0021779 -2.0020916 -1.4551379 -0.4307653 -0.3728501 -0.3619607 -0.2267914 -0.2080763 0.2154489 0.2410007 0.3238880 0.3295221 0.3374199 0.3492703 0.4067640 0.4169853 0.4440205 0.4522422 0.4559624 0.4622563 0.5618315 0.5988358 0.6219491 0.6326471 0.7559042 0.8624550 0.8742979 0.9000131 0.9405294 1.0025543 1.0290816 1.0790437 1.1023845 1.1397462 1.1528298 1.1794581 1.2006864 1.2132181 1.2191941 1.2512539 1.2877890 1.3051218 1.3422913 1.3936199 1.4396714 1.5133465 1.5480552 1.6109087 1.6429419 1.6734899 1.7249036 1.7638740 1.8012759 1.8501108 1.9068964 1.9983648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 919.463 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.169 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.16000 0.36000 1050 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841283 -3.3838522 -3.3812012 -3.3809276 -3.3762089 -3.3761498 -2.0033317 -2.0033268 -2.0031934 -2.0031689 -2.0030152 -2.0029925 -2.0023093 -2.0022851 -2.0021944 -2.0020838 -1.4548509 -0.4300162 -0.3719758 -0.3648669 -0.2252215 -0.2075230 0.2150424 0.2358176 0.3246722 0.3302834 0.3394175 0.3509569 0.4066176 0.4132324 0.4406061 0.4544266 0.4554148 0.4627661 0.5560149 0.5919540 0.6188418 0.6259314 0.7601879 0.8583127 0.8803760 0.8960005 0.9473571 1.0164302 1.0403743 1.0788726 1.1132142 1.1337201 1.1621055 1.1732054 1.2050777 1.2126189 1.2182341 1.2524261 1.2857677 1.3061929 1.3517458 1.3795945 1.4603048 1.5327580 1.5529506 1.6106553 1.6420400 1.6683352 1.7038546 1.7620238 1.7983316 1.8522321 1.9057033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.18000 0.36000 1051 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841604 -3.3841596 -3.3809000 -3.3808990 -3.3761794 -3.3761787 -2.0033415 -2.0033329 -2.0032023 -2.0031617 -2.0029896 -2.0029757 -2.0022986 -2.0022777 -2.0021774 -2.0020852 -1.4545831 -0.4286856 -0.3713514 -0.3680687 -0.2239996 -0.2067537 0.2155488 0.2309411 0.3248779 0.3300681 0.3414018 0.3530722 0.4054069 0.4105363 0.4372882 0.4548291 0.4573653 0.4637692 0.5497016 0.5830100 0.6164298 0.6201066 0.7656764 0.8529221 0.8890997 0.8926081 0.9568927 1.0286882 1.0470753 1.0815947 1.1244715 1.1269733 1.1575904 1.1757830 1.2071535 1.2166057 1.2182836 1.2550701 1.2837956 1.3079057 1.3599597 1.3678480 1.4812958 1.5412697 1.5563014 1.6176392 1.6265700 1.6781683 1.6925637 1.7556512 1.7986142 1.8573058 1.9055706 1.9943006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.20000 0.36000 1052 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844446 -3.3841896 -3.3808742 -3.3806221 -3.3762061 -3.3761509 -2.0033407 -2.0033345 -2.0031992 -2.0031646 -2.0029893 -2.0029817 -2.0023032 -2.0022891 -2.0021808 -2.0020901 -1.4543383 -0.4268083 -0.3715481 -0.3709377 -0.2231081 -0.2058183 0.2168266 0.2265469 0.3244604 0.3294681 0.3430374 0.3552772 0.4033832 0.4089885 0.4341773 0.4545059 0.4601701 0.4653073 0.5435397 0.5732789 0.6133111 0.6152554 0.7722818 0.8497697 0.8852082 0.9039032 0.9662099 1.0352174 1.0495867 1.0888521 1.1202766 1.1349142 1.1483217 1.1846915 1.2069039 1.2147360 1.2259766 1.2590090 1.2826703 1.3098730 1.3452341 1.3801794 1.4981584 1.5408306 1.5526897 1.6116082 1.6431418 1.6633411 1.7114744 1.7482903 1.7992361 1.8641666 1.9045490 1.9804746 1.9952311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.22000 0.36000 1053 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842162 -3.3808515 -3.3803715 -3.3762302 -3.3761258 -2.0033474 -2.0033380 -2.0031973 -2.0031689 -2.0029890 -2.0029673 -2.0023003 -2.0022857 -2.0021812 -2.0020852 -1.4541197 -0.4244294 -0.3752428 -0.3707246 -0.2225272 -0.2047637 0.2185798 0.2228514 0.3234304 0.3289314 0.3441425 0.3573320 0.4011921 0.4082147 0.4313244 0.4544394 0.4620433 0.4676553 0.5380306 0.5639443 0.6075041 0.6124559 0.7799888 0.8494616 0.8813006 0.9167648 0.9737588 1.0308358 1.0542751 1.0959942 1.1157421 1.1389142 1.1512835 1.1932146 1.2056848 1.2122320 1.2318761 1.2647555 1.2828687 1.3118353 1.3288192 1.3953492 1.5042917 1.5360906 1.5460417 1.6139094 1.6446151 1.6750117 1.7319581 1.7425463 1.8008460 1.8714576 1.9008691 1.9603163 1.9765475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.24000 0.36000 1054 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849268 -3.3842393 -3.3808313 -3.3801529 -3.3762514 -3.3761035 -2.0033580 -2.0033315 -2.0031948 -2.0031728 -2.0029861 -2.0029474 -2.0023049 -2.0022835 -2.0021732 -2.0020778 -1.4539301 -0.4216066 -0.3791368 -0.3706428 -0.2222195 -0.2036513 0.2187797 0.2217031 0.3219591 0.3286722 0.3446322 0.3591037 0.3992151 0.4079877 0.4287265 0.4546549 0.4628635 0.4704153 0.5335438 0.5558319 0.6004982 0.6100433 0.7886834 0.8517597 0.8786961 0.9286581 0.9785951 1.0216770 1.0558304 1.1013175 1.1155287 1.1432725 1.1607425 1.1990067 1.2051272 1.2095325 1.2331043 1.2728448 1.2846282 1.3078527 1.3209492 1.4084563 1.4961577 1.5271798 1.5468298 1.6245438 1.6360661 1.7016049 1.7418021 1.7496187 1.8049538 1.8769408 1.8935233 1.9376469 1.9576321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 758.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.26000 0.36000 1055 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851154 -3.3842585 -3.3808141 -3.3799691 -3.3762692 -3.3760848 -2.0033696 -2.0033325 -2.0031915 -2.0031734 -2.0029879 -2.0029429 -2.0023137 -2.0023005 -2.0021717 -2.0020813 -1.4537717 -0.4184137 -0.3831696 -0.3706526 -0.2221232 -0.2025616 0.2165072 0.2237732 0.3203220 0.3287460 0.3445064 0.3605437 0.3975720 0.4082524 0.4263427 0.4551491 0.4629916 0.4728444 0.5302533 0.5495535 0.5928277 0.6078581 0.7979704 0.8559438 0.8777455 0.9373639 0.9803707 1.0106722 1.0564480 1.1035223 1.1227304 1.1490981 1.1693561 1.1983924 1.2058888 1.2104221 1.2292614 1.2797684 1.2865338 1.3003544 1.3251567 1.4154233 1.4816466 1.5191139 1.5496472 1.6326748 1.6392404 1.7199694 1.7526480 1.7618472 1.8128286 1.8774798 1.8806310 1.9228157 1.9395802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.28000 0.36000 1056 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852661 -3.3842743 -3.3808009 -3.3798237 -3.3762831 -3.3760704 -2.0033891 -2.0033342 -2.0031936 -2.0031723 -2.0029885 -2.0029516 -2.0023184 -2.0023113 -2.0021706 -2.0020834 -1.4536467 -0.4149524 -0.3872592 -0.3707110 -0.2221609 -0.2015872 0.2145983 0.2259345 0.3187774 0.3291463 0.3438554 0.3616426 0.3962734 0.4089453 0.4241467 0.4558914 0.4626145 0.4745608 0.5280345 0.5455887 0.5850156 0.6060227 0.8070543 0.8610173 0.8787679 0.9405813 0.9803729 0.9986078 1.0619662 1.1046256 1.1324088 1.1542034 1.1726899 1.1964727 1.2056381 1.2145952 1.2218444 1.2747589 1.2899932 1.3066307 1.3334768 1.4132728 1.4657426 1.5163933 1.5502946 1.6356698 1.6533679 1.7301264 1.7677437 1.7709993 1.8224800 1.8623064 1.8735042 1.9207512 1.9264871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.30000 0.36000 1057 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853756 -3.3842855 -3.3807917 -3.3797173 -3.3762928 -3.3760601 -2.0033774 -2.0033316 -2.0031910 -2.0031735 -2.0029917 -2.0029563 -2.0023415 -2.0022931 -2.0021721 -2.0020753 -1.4535563 -0.4113939 -0.3912521 -0.3707809 -0.2222546 -0.2008169 0.2132553 0.2277020 0.3175303 0.3297829 0.3428996 0.3624104 0.3953373 0.4099267 0.4221882 0.4568706 0.4618415 0.4755548 0.5265386 0.5440845 0.5778387 0.6046481 0.8147559 0.8660813 0.8815399 0.9382266 0.9802600 0.9873932 1.0732707 1.1060086 1.1370833 1.1571280 1.1730667 1.1949472 1.2068618 1.2144517 1.2190321 1.2665905 1.2931672 1.3183915 1.3444891 1.4041236 1.4495169 1.5189683 1.5489892 1.6401516 1.6689157 1.7372906 1.7689149 1.7839634 1.8272658 1.8478656 1.8717399 1.9131313 1.9346647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.32000 0.36000 1058 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854413 -3.3842924 -3.3807857 -3.3796533 -3.3762989 -3.3760536 -2.0033770 -2.0033301 -2.0031865 -2.0031702 -2.0029994 -2.0029457 -2.0023542 -2.0022962 -2.0021751 -2.0020817 -1.4535016 -0.4081569 -0.3947437 -0.3708345 -0.2223391 -0.2003231 0.2124659 0.2288501 0.3167282 0.3304213 0.3420057 0.3628635 0.3947666 0.4108868 0.4206797 0.4579827 0.4608214 0.4759984 0.5255811 0.5443508 0.5724178 0.6037970 0.8198621 0.8703208 0.8845857 0.9337812 0.9769947 0.9826337 1.0867997 1.1085846 1.1302809 1.1585064 1.1785395 1.1935674 1.1999080 1.2167045 1.2214315 1.2603727 1.2949476 1.3290668 1.3556813 1.3936143 1.4354343 1.5230910 1.5469798 1.6433905 1.6862066 1.7346959 1.7706957 1.7915191 1.8203650 1.8412263 1.8783293 1.9074355 1.9528300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.34000 0.36000 1059 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854631 -3.3842943 -3.3807835 -3.3796314 -3.3763011 -3.3760510 -2.0033702 -2.0033183 -2.0031801 -2.0031745 -2.0029955 -2.0029410 -2.0023518 -2.0022841 -2.0021730 -2.0020829 -1.4534834 -0.4065694 -0.3964148 -0.3708542 -0.2223721 -0.2001531 0.2122073 0.2292478 0.3164523 0.3307034 0.3416285 0.3630145 0.3945812 0.4113185 0.4200733 0.4587754 0.4600575 0.4761146 0.5252409 0.5447863 0.5702948 0.6035093 0.8216300 0.8721470 0.8858913 0.9316291 0.9741332 0.9825357 1.0937379 1.1151204 1.1191441 1.1593091 1.1851580 1.1908318 1.1952343 1.2182983 1.2228486 1.2579632 1.2956358 1.3338923 1.3610520 1.3887377 1.4292043 1.5250634 1.5459432 1.6444616 1.6972060 1.7273935 1.7729399 1.7965465 1.8135135 1.8389381 1.8841746 1.9044222 1.9713460 1.9849067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1118.232 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.68000 0.36000 1060 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838851 -3.3838172 -3.3812037 -3.3811364 -3.3764751 -3.3758964 -2.0033296 -2.0032718 -2.0031920 -2.0031630 -2.0031395 -2.0030384 -2.0023263 -2.0022535 -2.0021936 -2.0021047 -1.4573023 -0.4190489 -0.3847584 -0.3526504 -0.2481090 -0.2023986 0.2387369 0.2623883 0.3135606 0.3151195 0.3252805 0.3549166 0.3864234 0.4435417 0.4624152 0.4643551 0.4649770 0.4743065 0.5696156 0.6082446 0.6564120 0.6711063 0.7565187 0.8281119 0.8754044 0.9209088 0.9290943 0.9415303 1.0049205 1.0764603 1.1012915 1.1086571 1.1160353 1.1432748 1.1514815 1.2060194 1.2468407 1.2625501 1.2874728 1.2876137 1.3155327 1.3235283 1.4322135 1.4891371 1.5145389 1.5936914 1.6647441 1.6832652 1.7521416 1.8222763 1.8293664 1.8745404 1.9387249 1.9726902 1.9943487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.36000 1061 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841360 -3.3838193 -3.3811985 -3.3808849 -3.3765032 -3.3758698 -2.0033292 -2.0032643 -2.0031927 -2.0031632 -2.0031434 -2.0030534 -2.0023346 -2.0022687 -2.0021973 -2.0021147 -1.4575727 -0.4152033 -0.3866785 -0.3533655 -0.2518940 -0.2005173 0.2408723 0.2631692 0.3138093 0.3144379 0.3239899 0.3577018 0.3826815 0.4444485 0.4636704 0.4676676 0.4695486 0.4760294 0.5714086 0.6027646 0.6592662 0.6736333 0.7557313 0.8280689 0.8719683 0.9153024 0.9305902 0.9452579 1.0145208 1.0689821 1.0932429 1.1059533 1.1219403 1.1364315 1.1534625 1.2012802 1.2531300 1.2614611 1.2817512 1.2856408 1.3032754 1.3282674 1.4175174 1.4874052 1.5303672 1.5945785 1.6719674 1.6820584 1.7437208 1.8095167 1.8334647 1.8670488 1.9281948 1.9584913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.36000 1062 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843871 -3.3837946 -3.3812196 -3.3806329 -3.3765284 -3.3758456 -2.0033133 -2.0032551 -2.0031916 -2.0031559 -2.0031494 -2.0030649 -2.0023236 -2.0022749 -2.0021973 -2.0021177 -1.4578183 -0.4109917 -0.3884320 -0.3547038 -0.2554889 -0.1986252 0.2410510 0.2651184 0.3133905 0.3146894 0.3230764 0.3609656 0.3791365 0.4453025 0.4643224 0.4709163 0.4737241 0.4779370 0.5744793 0.5957796 0.6616151 0.6743693 0.7543799 0.8296833 0.8700467 0.9023494 0.9404091 0.9518602 1.0236829 1.0610443 1.0793443 1.1002120 1.1178097 1.1469934 1.1610735 1.1958374 1.2534831 1.2599766 1.2736514 1.2843943 1.2987294 1.3364591 1.4039608 1.4824924 1.5398924 1.5968657 1.6814722 1.6843397 1.7352840 1.7980311 1.8370517 1.8585626 1.9052591 1.9539543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.36000 1063 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846088 -3.3837727 -3.3812387 -3.3804119 -3.3765504 -3.3758249 -2.0033058 -2.0032423 -2.0032047 -2.0031625 -2.0031580 -2.0030733 -2.0023334 -2.0022736 -2.0021887 -2.0021275 -1.4580344 -0.4065509 -0.3899124 -0.3566705 -0.2587567 -0.1968245 0.2398104 0.2678477 0.3130755 0.3148306 0.3226464 0.3645093 0.3758613 0.4463613 0.4644614 0.4739195 0.4764495 0.4807032 0.5787601 0.5880611 0.6636883 0.6725299 0.7531098 0.8337942 0.8647218 0.8963782 0.9503481 0.9588979 1.0254484 1.0489426 1.0760816 1.0961301 1.1120295 1.1559629 1.1717628 1.1896295 1.2427343 1.2593355 1.2708587 1.2841400 1.2974231 1.3466479 1.3940166 1.4742418 1.5432136 1.6004487 1.6800266 1.6978963 1.7313383 1.7875826 1.8363030 1.8512792 1.8826332 1.9541009 1.9985336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.36000 1064 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847944 -3.3837537 -3.3812551 -3.3802249 -3.3765690 -3.3758071 -2.0032872 -2.0032390 -2.0032008 -2.0031615 -2.0031515 -2.0030686 -2.0023247 -2.0022638 -2.0021836 -2.0021243 -1.4582171 -0.4021404 -0.3909255 -0.3592308 -0.2615774 -0.1952096 0.2380003 0.2706044 0.3129195 0.3146831 0.3227803 0.3680226 0.3729563 0.4477496 0.4641227 0.4765550 0.4780528 0.4838090 0.5793837 0.5852114 0.6638220 0.6696525 0.7526275 0.8388602 0.8567922 0.8977603 0.9585853 0.9664675 1.0160874 1.0374844 1.0804987 1.0947271 1.1125632 1.1602789 1.1765439 1.1882856 1.2298457 1.2564279 1.2716705 1.2850866 1.2970722 1.3538493 1.3934753 1.4641345 1.5419111 1.6041678 1.6773206 1.7025864 1.7403901 1.7789292 1.8246717 1.8436450 1.8768436 1.9540402 1.9812327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.78000 0.36000 1065 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849420 -3.3837381 -3.3812692 -3.3800770 -3.3765838 -3.3757930 -2.0032739 -2.0032361 -2.0031986 -2.0031592 -2.0031490 -2.0030787 -2.0023285 -2.0022452 -2.0021946 -2.0021169 -1.4583630 -0.3984206 -0.3909345 -0.3622834 -0.2638562 -0.1938626 0.2362098 0.2728983 0.3128411 0.3143176 0.3234103 0.3702377 0.3714338 0.4494699 0.4633752 0.4787059 0.4793094 0.4862981 0.5725286 0.5916640 0.6577184 0.6705274 0.7531185 0.8371678 0.8568811 0.9027672 0.9635076 0.9714258 1.0045421 1.0296484 1.0806991 1.0968875 1.1218918 1.1576244 1.1745192 1.1936690 1.2182488 1.2521033 1.2723377 1.2869840 1.2967473 1.3525390 1.4064282 1.4542664 1.5365635 1.6073659 1.6748482 1.6969169 1.7554727 1.7750279 1.8063579 1.8391548 1.8837100 1.9490625 1.9668411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.36000 1066 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850494 -3.3837263 -3.3812796 -3.3799694 -3.3765940 -3.3757827 -2.0032723 -2.0032341 -2.0031929 -2.0031596 -2.0031375 -2.0030633 -2.0023184 -2.0022752 -2.0021788 -2.0021222 -1.4584692 -0.3965799 -0.3889948 -0.3655936 -0.2655247 -0.1928508 0.2347687 0.2745349 0.3128197 0.3138597 0.3242758 0.3684538 0.3738044 0.4513792 0.4623370 0.4803034 0.4804057 0.4878798 0.5668525 0.5990789 0.6490585 0.6724356 0.7541758 0.8300501 0.8643458 0.9098755 0.9607789 0.9709185 1.0001901 1.0266805 1.0799142 1.0972157 1.1353146 1.1511218 1.1759165 1.1964215 1.2085003 1.2482207 1.2726612 1.2891584 1.2966927 1.3481237 1.4245469 1.4478107 1.5275483 1.6106963 1.6734197 1.6873592 1.7589730 1.7833850 1.7910856 1.8416258 1.8921918 1.9370027 1.9593117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 883.664 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.82000 0.36000 1067 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851149 -3.3837198 -3.3812855 -3.3799050 -3.3766007 -3.3757767 -2.0032731 -2.0032367 -2.0031922 -2.0031677 -2.0031406 -2.0030657 -2.0023227 -2.0022885 -2.0021788 -2.0021321 -1.4585337 -0.3962176 -0.3860733 -0.3685978 -0.2665407 -0.1922235 0.2338488 0.2754944 0.3128870 0.3134209 0.3250037 0.3672220 0.3754064 0.4530899 0.4612559 0.4812076 0.4812966 0.4886291 0.5631829 0.6061150 0.6408647 0.6738740 0.7551773 0.8245882 0.8710628 0.9189414 0.9479936 0.9724878 0.9981408 1.0290542 1.0809246 1.0947531 1.1360244 1.1584490 1.1770702 1.1945150 1.2012230 1.2454123 1.2726201 1.2905325 1.2963490 1.3445355 1.4329296 1.4532497 1.5164534 1.6133608 1.6725180 1.6784781 1.7575306 1.7814533 1.7917342 1.8508464 1.8944730 1.9284992 1.9532683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.84000 0.36000 1068 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851368 -3.3837177 -3.3812873 -3.3798832 -3.3766029 -3.3757747 -2.0032802 -2.0032346 -2.0031870 -2.0031844 -2.0031498 -2.0030587 -2.0023234 -2.0022885 -2.0021828 -2.0021373 -1.4585554 -0.3961952 -0.3846215 -0.3699792 -0.2668818 -0.1920108 0.2335347 0.2758068 0.3130764 0.3130947 0.3252848 0.3667963 0.3759593 0.4538573 0.4607213 0.4815234 0.4816321 0.4888244 0.5619189 0.6095660 0.6369644 0.6744010 0.7555848 0.8226192 0.8736828 0.9267018 0.9381728 0.9733295 0.9969186 1.0310256 1.0825121 1.0923410 1.1338390 1.1669891 1.1762073 1.1903901 1.1996855 1.2444121 1.2726341 1.2911607 1.2958632 1.3431945 1.4327965 1.4608435 1.5101363 1.6145450 1.6713668 1.6755371 1.7567852 1.7782779 1.7941156 1.8577862 1.8912929 1.9278267 1.9498952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.04000 0.38000 1069 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837859 -3.3830712 -3.3819567 -3.3812454 -3.3763808 -3.3759870 -2.0033206 -2.0032944 -2.0031996 -2.0031673 -2.0030836 -2.0030295 -2.0023172 -2.0022691 -2.0021911 -2.0021024 -1.4564789 -0.4280382 -0.3792262 -0.3526074 -0.2378853 -0.2065841 0.2269776 0.2588413 0.3173677 0.3193949 0.3302233 0.3482458 0.3981101 0.4380599 0.4537720 0.4542946 0.4580035 0.4686964 0.5716515 0.6153815 0.6427206 0.6641091 0.7514217 0.8291695 0.8948118 0.8988724 0.9323645 0.9668890 0.9917690 1.0621340 1.1048774 1.1139662 1.1322769 1.1710540 1.1837974 1.2154745 1.2216902 1.2571005 1.2912360 1.2956526 1.3210929 1.3715028 1.4488187 1.4570932 1.5159075 1.5829710 1.6430762 1.7020902 1.7546732 1.8017051 1.8604599 1.8881607 1.9021470 1.9659641 1.9851326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.06000 0.38000 1070 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838209 -3.3827313 -3.3822995 -3.3812145 -3.3763462 -3.3760194 -2.0033222 -2.0032974 -2.0031986 -2.0031644 -2.0030656 -2.0030262 -2.0023170 -2.0022709 -2.0021676 -2.0021002 -1.4561923 -0.4299543 -0.3774661 -0.3535718 -0.2349951 -0.2074445 0.2230564 0.2563485 0.3197386 0.3213498 0.3317486 0.3470085 0.4017651 0.4338471 0.4516883 0.4526256 0.4561941 0.4664107 0.5725943 0.6136129 0.6382766 0.6593809 0.7494860 0.8350477 0.8902857 0.8994876 0.9383617 0.9712749 0.9965323 1.0544303 1.1132989 1.1194386 1.1291951 1.1784267 1.1935340 1.2159099 1.2177538 1.2546923 1.2915617 1.2990417 1.3237532 1.3860832 1.4371347 1.4588906 1.5301766 1.5854542 1.6363725 1.7152682 1.7406995 1.7879888 1.8568008 1.8681059 1.9126374 1.9581664 1.9985799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.08000 0.38000 1071 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838564 -3.3826483 -3.3823859 -3.3811827 -3.3763117 -3.3760522 -2.0033201 -2.0033029 -2.0031912 -2.0031628 -2.0030580 -2.0030253 -2.0022943 -2.0022726 -2.0021619 -2.0020960 -1.4559046 -0.4312529 -0.3758813 -0.3550089 -0.2324712 -0.2079076 0.2198064 0.2527898 0.3221221 0.3238232 0.3331112 0.3463070 0.4049263 0.4289254 0.4499503 0.4518090 0.4546098 0.4643931 0.5727966 0.6103987 0.6343418 0.6528257 0.7483442 0.8431790 0.8887251 0.8940724 0.9466887 0.9713449 1.0031015 1.0584704 1.1139319 1.1251189 1.1336556 1.1824726 1.1945918 1.2160105 1.2198818 1.2514847 1.2914040 1.3018575 1.3268677 1.3951348 1.4279681 1.4702673 1.5410382 1.5932714 1.6302969 1.7196916 1.7287164 1.7725519 1.8373526 1.8620923 1.9171191 1.9630844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.10000 0.38000 1072 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838920 -3.3829969 -3.3820406 -3.3811510 -3.3762765 -3.3760848 -2.0033207 -2.0033011 -2.0031866 -2.0031428 -2.0030430 -2.0030236 -2.0022901 -2.0022769 -2.0021569 -2.0020919 -1.4556204 -0.4319213 -0.3745180 -0.3568829 -0.2303317 -0.2079873 0.2174186 0.2484638 0.3238169 0.3268141 0.3343482 0.3462414 0.4073031 0.4239017 0.4488874 0.4503579 0.4541098 0.4629313 0.5713645 0.6068541 0.6306535 0.6447892 0.7486713 0.8521275 0.8858542 0.8907844 0.9462484 0.9778891 1.0120534 1.0696894 1.1084403 1.1330618 1.1409214 1.1816347 1.1948362 1.2170414 1.2212109 1.2477723 1.2907475 1.3035741 1.3300601 1.4036112 1.4208088 1.4902190 1.5474308 1.6031516 1.6288507 1.6947002 1.7376732 1.7574317 1.8198008 1.8585592 1.9134002 1.9785634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.12000 0.38000 1073 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839269 -3.3833418 -3.3817016 -3.3811204 -3.3762430 -3.3761178 -2.0033355 -2.0033180 -2.0031984 -2.0031437 -2.0030386 -2.0030238 -2.0022916 -2.0022869 -2.0021700 -2.0020935 -1.4553440 -0.4319581 -0.3734066 -0.3591610 -0.2285553 -0.2077370 0.2159957 0.2437192 0.3248802 0.3293482 0.3357008 0.3469176 0.4086603 0.4191382 0.4465756 0.4505675 0.4542162 0.4622059 0.5678085 0.6033232 0.6266589 0.6365919 0.7506289 0.8606526 0.8773750 0.8945923 0.9410586 0.9902235 1.0237409 1.0809758 1.1043757 1.1365673 1.1491158 1.1793789 1.1965325 1.2154873 1.2203756 1.2452743 1.2889640 1.3042263 1.3346898 1.4020210 1.4274114 1.5129094 1.5516970 1.6052238 1.6394287 1.6691645 1.7261674 1.7574445 1.8069077 1.8563938 1.9085952 1.9926546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.14000 0.38000 1074 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839609 -3.3836757 -3.3813733 -3.3810901 -3.3762106 -3.3761491 -2.0033342 -2.0033179 -2.0031961 -2.0031545 -2.0030175 -2.0030096 -2.0022925 -2.0022869 -2.0021723 -2.0020892 -1.4550798 -0.4313721 -0.3725581 -0.3618127 -0.2271041 -0.2072253 0.2155619 0.2388754 0.3253079 0.3306517 0.3375065 0.3483336 0.4088903 0.4149640 0.4434823 0.4525229 0.4543542 0.4622320 0.5625028 0.5985412 0.6223132 0.6299250 0.7540363 0.8638065 0.8746275 0.8968939 0.9400518 1.0036571 1.0359936 1.0847467 1.1084179 1.1343572 1.1581975 1.1752818 1.2000454 1.2123980 1.2193340 1.2456155 1.2868883 1.3047889 1.3422486 1.3903119 1.4465614 1.5316222 1.5560306 1.6059440 1.6385410 1.6637966 1.7057021 1.7611640 1.7988616 1.8563443 1.9056170 1.9987729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.16000 0.38000 1075 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839934 -3.3839928 -3.3810616 -3.3810609 -3.3761796 -3.3761790 -2.0033369 -2.0033213 -2.0031949 -2.0031533 -2.0030028 -2.0029900 -2.0022885 -2.0022779 -2.0021642 -2.0020852 -1.4548313 -0.4301832 -0.3719651 -0.3648087 -0.2259496 -0.2065120 0.2160637 0.2341979 0.3251171 0.3307779 0.3395995 0.3502606 0.4077900 0.4119330 0.4403037 0.4544362 0.4554492 0.4628808 0.5563023 0.5911014 0.6187833 0.6248287 0.7586493 0.8576790 0.8829667 0.8958137 0.9454307 1.0172359 1.0441079 1.0842961 1.1189507 1.1298076 1.1613029 1.1711650 1.2058920 1.2119047 1.2182491 1.2479334 1.2847731 1.3060075 1.3523313 1.3764870 1.4677563 1.5394640 1.5576993 1.6162869 1.6204640 1.6742634 1.6946627 1.7590895 1.7957247 1.8589557 1.9046720 1.9963267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.18000 0.38000 1076 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842897 -3.3840238 -3.3810346 -3.3807708 -3.3762080 -3.3761500 -2.0033350 -2.0033222 -2.0031975 -2.0031530 -2.0029968 -2.0029853 -2.0022968 -2.0022795 -2.0021833 -2.0020872 -1.4546022 -0.4284218 -0.3716047 -0.3681180 -0.2250814 -0.2056379 0.2173573 0.2299134 0.3243985 0.3302309 0.3415408 0.3523718 0.4053822 0.4103930 0.4372379 0.4546063 0.4585866 0.4641151 0.5500114 0.5817466 0.6160615 0.6203444 0.7643315 0.8523054 0.8886948 0.8978976 0.9542558 1.0300581 1.0433355 1.0883265 1.1243131 1.1299581 1.1512661 1.1794099 1.2067534 1.2162260 1.2191437 1.2513578 1.2830734 1.3076194 1.3554677 1.3705825 1.4869308 1.5375080 1.5512363 1.6093248 1.6392815 1.6620132 1.7119265 1.7526572 1.7953686 1.8639403 1.9044248 1.9872275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.20000 0.38000 1077 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845609 -3.3840517 -3.3810104 -3.3805065 -3.3762335 -3.3761238 -2.0033403 -2.0033338 -2.0031986 -2.0031647 -2.0029980 -2.0029852 -2.0023052 -2.0022883 -2.0021828 -2.0020946 -1.4543953 -0.4261290 -0.3717909 -0.3713562 -0.2244955 -0.2046348 0.2191293 0.2262997 0.3232339 0.3294427 0.3430638 0.3544011 0.4026898 0.4096431 0.4343737 0.4549083 0.4610226 0.4661967 0.5442409 0.5721164 0.6122849 0.6167382 0.7710699 0.8496237 0.8859844 0.9090538 0.9634610 1.0339144 1.0423870 1.0946408 1.1207178 1.1327360 1.1511472 1.1884015 1.2051130 1.2135813 1.2277053 1.2557114 1.2821612 1.3094161 1.3404434 1.3835966 1.4984623 1.5309319 1.5400177 1.6123921 1.6403410 1.6745155 1.7327252 1.7457154 1.7964216 1.8700961 1.9028466 1.9721258 1.9840450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.22000 0.38000 1078 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848028 -3.3840764 -3.3809889 -3.3802706 -3.3762562 -3.3761000 -2.0033518 -2.0033329 -2.0032021 -2.0031715 -2.0029881 -2.0029643 -2.0022957 -2.0022851 -2.0021688 -2.0020836 -1.4542133 -0.4233576 -0.3755679 -0.3713943 -0.2241735 -0.2035463 0.2202224 0.2243747 0.3216988 0.3287730 0.3440094 0.3562089 0.4002509 0.4093419 0.4317323 0.4553879 0.4622955 0.4690023 0.5394407 0.5633858 0.6063876 0.6143099 0.7788721 0.8498280 0.8828327 0.9208324 0.9710973 1.0248967 1.0466525 1.1009286 1.1171254 1.1349564 1.1602909 1.1961389 1.2032888 1.2106303 1.2334932 1.2618744 1.2828642 1.3105411 1.3250703 1.3979158 1.4937195 1.5235083 1.5363043 1.6236200 1.6306949 1.7017729 1.7408214 1.7529813 1.7998344 1.8759809 1.8978192 1.9504450 1.9631992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 827.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.24000 0.38000 1079 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850097 -3.3840976 -3.3809703 -3.3800697 -3.3762759 -3.3760796 -2.0033674 -2.0033336 -2.0031989 -2.0031744 -2.0029976 -2.0029555 -2.0023178 -2.0023027 -2.0021771 -2.0020838 -1.4540583 -0.4201759 -0.3795997 -0.3714697 -0.2240715 -0.2024386 0.2188304 0.2257197 0.3199183 0.3284799 0.3442823 0.3577393 0.3981900 0.4094767 0.4292875 0.4560320 0.4627813 0.4716853 0.5358674 0.5563113 0.5991459 0.6123014 0.7875927 0.8524299 0.8806540 0.9303956 0.9755657 1.0151029 1.0468290 1.1081457 1.1168043 1.1403836 1.1695941 1.1972751 1.2048286 1.2087945 1.2338613 1.2704373 1.2844189 1.3039962 1.3203162 1.4080731 1.4792249 1.5134948 1.5413795 1.6268593 1.6376310 1.7187275 1.7505801 1.7662243 1.8076350 1.8790990 1.8869735 1.9302062 1.9445125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1550.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.26000 0.38000 1080 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851799 -3.3841150 -3.3809554 -3.3799046 -3.3762917 -3.3760637 -2.0033744 -2.0033404 -2.0031982 -2.0031744 -2.0030103 -2.0029553 -2.0023270 -2.0023088 -2.0021819 -2.0020866 -1.4539323 -0.4166742 -0.3837551 -0.3715939 -0.2241210 -0.2013982 0.2169826 0.2280235 0.3181105 0.3286657 0.3438897 0.3589863 0.3965180 0.4100460 0.4270034 0.4568107 0.4627577 0.4737100 0.5334781 0.5515292 0.5911908 0.6105545 0.7967902 0.8563838 0.8800143 0.9354961 0.9766767 1.0039847 1.0507713 1.1110973 1.1239476 1.1469567 1.1742232 1.1943868 1.2051546 1.2126635 1.2286536 1.2771954 1.2850636 1.2994533 1.3247697 1.4095416 1.4639035 1.5078605 1.5450830 1.6301157 1.6504183 1.7255136 1.7704933 1.7727271 1.8195117 1.8684966 1.8788016 1.9209509 1.9302560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.38000 1081 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853097 -3.3841282 -3.3809436 -3.3797780 -3.3763037 -3.3760511 -2.0033734 -2.0033405 -2.0031963 -2.0031779 -2.0029975 -2.0029514 -2.0023404 -2.0022939 -2.0021737 -2.0020839 -1.4538365 -0.4129893 -0.3879130 -0.3717264 -0.2242452 -0.2005170 0.2155384 0.2301328 0.3165172 0.3292876 0.3429706 0.3599362 0.3952519 0.4109728 0.4248876 0.4577116 0.4623505 0.4749581 0.5318727 0.5495266 0.5831599 0.6091344 0.8056231 0.8603192 0.8813369 0.9353309 0.9766141 0.9916537 1.0622158 1.1117391 1.1315853 1.1535130 1.1720108 1.1922885 1.2069118 1.2176184 1.2209444 1.2719821 1.2887977 1.3071458 1.3327862 1.4019589 1.4484759 1.5091396 1.5461671 1.6379636 1.6616433 1.7332520 1.7728920 1.7835830 1.8299648 1.8517879 1.8769184 1.9145665 1.9317526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.38000 1082 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3841372 -3.3809354 -3.3796925 -3.3763118 -3.3760420 -2.0033562 -2.0033268 -2.0031878 -2.0031710 -2.0030044 -2.0029491 -2.0023376 -2.0022900 -2.0021768 -2.0020842 -1.4537721 -0.4093972 -0.3918119 -0.3718340 -0.2243728 -0.1998782 0.2145876 0.2316928 0.3153415 0.3301425 0.3418387 0.3605787 0.3943959 0.4120543 0.4230646 0.4586902 0.4616552 0.4755663 0.5307027 0.5501299 0.5759213 0.6081345 0.8128193 0.8631840 0.8841137 0.9321908 0.9752797 0.9821873 1.0784516 1.1123562 1.1316835 1.1555461 1.1732645 1.1906971 1.2044875 1.2170136 1.2222900 1.2650224 1.2921397 1.3182498 1.3426392 1.3905007 1.4337128 1.5139631 1.5454913 1.6447393 1.6759583 1.7368300 1.7690407 1.7892561 1.8285309 1.8428856 1.8826439 1.9103196 1.9470484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.32000 0.38000 1083 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854410 -3.3841414 -3.3809313 -3.3796498 -3.3763155 -3.3760377 -2.0033717 -2.0033142 -2.0031804 -2.0031670 -2.0030023 -2.0029430 -2.0023486 -2.0022946 -2.0021769 -2.0020817 -1.4537398 -0.4066881 -0.3946718 -0.3718937 -0.2244507 -0.1995423 0.2141198 0.2325166 0.3147207 0.3308136 0.3410034 0.3609035 0.3939640 0.4128688 0.4218932 0.4596981 0.4607735 0.4757849 0.5300264 0.5518052 0.5710320 0.6076194 0.8169338 0.8646975 0.8863910 0.9296511 0.9708012 0.9801947 1.0945631 1.1136446 1.1216322 1.1548242 1.1818337 1.1899559 1.1953224 1.2177228 1.2256978 1.2608082 1.2936829 1.3265276 1.3503480 1.3815605 1.4234170 1.5177684 1.5444886 1.6475285 1.6937730 1.7255835 1.7704354 1.7943041 1.8190326 1.8390481 1.8929626 1.9071121 1.9708112 1.9982935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.66000 0.38000 1084 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837538 -3.3836806 -3.3813429 -3.3812704 -3.3764452 -3.3759247 -2.0033318 -2.0032785 -2.0031928 -2.0031626 -2.0031334 -2.0030383 -2.0023283 -2.0022573 -2.0021927 -2.0021031 -1.4570294 -0.4224636 -0.3830253 -0.3522512 -0.2444633 -0.2038399 0.2354257 0.2607015 0.3147127 0.3163049 0.3269188 0.3522662 0.3902492 0.4423181 0.4603072 0.4606700 0.4614175 0.4730263 0.5704762 0.6121589 0.6512214 0.6699223 0.7545811 0.8263640 0.8816604 0.9102322 0.9357635 0.9412615 0.9978248 1.0879429 1.0965867 1.1037889 1.1320547 1.1536568 1.1580194 1.2096682 1.2386860 1.2604950 1.2896843 1.2901654 1.3218999 1.3326563 1.4441794 1.4838887 1.4969565 1.5862096 1.6555710 1.6854202 1.7596712 1.8219196 1.8396012 1.8844784 1.9387843 1.9767012 1.9873547 1.9966754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.38000 1085 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840139 -3.3836833 -3.3813369 -3.3810093 -3.3764745 -3.3758969 -2.0033303 -2.0032714 -2.0031924 -2.0031630 -2.0031390 -2.0030378 -2.0023291 -2.0022739 -2.0021937 -2.0021105 -1.4572838 -0.4188935 -0.3849232 -0.3529352 -0.2479140 -0.2021227 0.2387628 0.2611612 0.3141118 0.3153238 0.3253342 0.3550697 0.3863529 0.4430580 0.4619350 0.4642807 0.4655860 0.4748221 0.5711763 0.6071480 0.6541905 0.6717962 0.7552690 0.8279468 0.8750023 0.9167888 0.9227437 0.9462440 1.0071190 1.0802740 1.0936578 1.1162786 1.1209683 1.1440272 1.1598425 1.2056207 1.2466091 1.2612769 1.2872875 1.2877234 1.3141521 1.3267499 1.4317255 1.4835270 1.5075341 1.5889017 1.6636388 1.6839038 1.7532017 1.8258209 1.8286274 1.8785285 1.9391180 1.9700223 1.9996819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 814.665 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.38000 1086 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842803 -3.3836581 -3.3813593 -3.3807425 -3.3765011 -3.3758713 -2.0033279 -2.0032631 -2.0031929 -2.0031528 -2.0031418 -2.0030507 -2.0023255 -2.0022784 -2.0021938 -2.0021151 -1.4575181 -0.4148893 -0.3867190 -0.3542331 -0.2512864 -0.2003145 0.2405229 0.2624680 0.3136519 0.3146703 0.3239697 0.3583289 0.3826277 0.4436730 0.4627743 0.4676219 0.4702666 0.4764874 0.5730764 0.6003597 0.6564979 0.6724189 0.7554156 0.8306720 0.8708710 0.9038549 0.9305376 0.9532046 1.0177118 1.0724312 1.0870829 1.1005106 1.1273217 1.1467773 1.1655170 1.2004406 1.2527433 1.2608008 1.2802068 1.2860642 1.3026806 1.3342391 1.4176166 1.4778443 1.5185922 1.5921582 1.6760903 1.6845929 1.7439946 1.8151124 1.8326289 1.8709885 1.9198086 1.9632443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 652.574 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.72000 0.38000 1087 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845181 -3.3836346 -3.3813799 -3.3805050 -3.3765248 -3.3758489 -2.0033154 -2.0032564 -2.0032060 -2.0031572 -2.0031500 -2.0030661 -2.0023310 -2.0022762 -2.0021985 -2.0021257 -1.4577280 -0.4105488 -0.3883298 -0.3561532 -0.2544406 -0.1985236 0.2405738 0.2648664 0.3133683 0.3140562 0.3229790 0.3618684 0.3791492 0.4444807 0.4631839 0.4707908 0.4739710 0.4784848 0.5762420 0.5925109 0.6585929 0.6709235 0.7552588 0.8351415 0.8655159 0.8940844 0.9418700 0.9601746 1.0244128 1.0622269 1.0816908 1.0917766 1.1206125 1.1604033 1.1724864 1.1944846 1.2537955 1.2584868 1.2712253 1.2851063 1.2987603 1.3446109 1.4051817 1.4695018 1.5251571 1.5962099 1.6844043 1.6931212 1.7361164 1.8049146 1.8362601 1.8626019 1.8927437 1.9620770 1.9996247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.38000 1088 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847226 -3.3836139 -3.3813988 -3.3803014 -3.3765455 -3.3758296 -2.0033153 -2.0032522 -2.0032083 -2.0031643 -2.0031578 -2.0030751 -2.0023365 -2.0022751 -2.0022006 -2.0021282 -1.4579094 -0.4060219 -0.3896504 -0.3586726 -0.2572497 -0.1968537 0.2395513 0.2677710 0.3128820 0.3137444 0.3224638 0.3654222 0.3760047 0.4456467 0.4631572 0.4736390 0.4761282 0.4811501 0.5802177 0.5848634 0.6604439 0.6670826 0.7553186 0.8413682 0.8561615 0.8923888 0.9537347 0.9670132 1.0199380 1.0513506 1.0846206 1.0875533 1.1164813 1.1682491 1.1793075 1.1895771 1.2423198 1.2581415 1.2691503 1.2850710 1.2975123 1.3549839 1.3983167 1.4593006 1.5275707 1.6006098 1.6823182 1.7072736 1.7359627 1.7960702 1.8330456 1.8541759 1.8736967 1.9615449 1.9822648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.38000 1089 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848894 -3.3835961 -3.3814138 -3.3801334 -3.3765618 -3.3758135 -2.0032850 -2.0032416 -2.0032005 -2.0031638 -2.0031486 -2.0030626 -2.0023269 -2.0022728 -2.0021836 -2.0021234 -1.4580590 -0.4015884 -0.3904897 -0.3617160 -0.2596086 -0.1953970 0.2381673 0.2705009 0.3119417 0.3139667 0.3224349 0.3686449 0.3733452 0.4472259 0.4626939 0.4760672 0.4774096 0.4836946 0.5761279 0.5870187 0.6584354 0.6647107 0.7560071 0.8410785 0.8535317 0.8957981 0.9634646 0.9736082 1.0077736 1.0428246 1.0821676 1.0934579 1.1200316 1.1670554 1.1804294 1.1933633 1.2292904 1.2559470 1.2701984 1.2861767 1.2975207 1.3582988 1.4042826 1.4489821 1.5262765 1.6051015 1.6790173 1.7079174 1.7503054 1.7902142 1.8158229 1.8479119 1.8738969 1.9595940 1.9639543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.38000 1090 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3835832 -3.3814255 -3.3800051 -3.3765742 -3.3758013 -2.0032823 -2.0032385 -2.0031994 -2.0031478 -2.0031388 -2.0030743 -2.0023297 -2.0022490 -2.0021898 -2.0021142 -1.4581738 -0.3979133 -0.3903547 -0.3651189 -0.2614378 -0.1942325 0.2368713 0.2726583 0.3109934 0.3142749 0.3227921 0.3702834 0.3722383 0.4491447 0.4618241 0.4779670 0.4783986 0.4854526 0.5698409 0.5935568 0.6506815 0.6663520 0.7572567 0.8315591 0.8618955 0.9020229 0.9673597 0.9741335 1.0026252 1.0361897 1.0792423 1.0959284 1.1326459 1.1583983 1.1825815 1.1975484 1.2176529 1.2526625 1.2709237 1.2872748 1.2981642 1.3544393 1.4198973 1.4414587 1.5211098 1.6094705 1.6760541 1.7006560 1.7631240 1.7900673 1.7989496 1.8462752 1.8814270 1.9463760 1.9550383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.38000 1091 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851040 -3.3835739 -3.3814333 -3.3799187 -3.3765826 -3.3757931 -2.0032734 -2.0032401 -2.0031950 -2.0031565 -2.0031373 -2.0030613 -2.0023158 -2.0022681 -2.0021746 -2.0021212 -1.4582516 -0.3960430 -0.3885656 -0.3685116 -0.2626833 -0.1934213 0.2359093 0.2741005 0.3102540 0.3145028 0.3233019 0.3691056 0.3737950 0.4511527 0.4606913 0.4791761 0.4792997 0.4863483 0.5652774 0.6004804 0.6422366 0.6680286 0.7586319 0.8238057 0.8697640 0.9107949 0.9564371 0.9748974 1.0071234 1.0333825 1.0786018 1.0933091 1.1441570 1.1549646 1.1840964 1.1977147 1.2085390 1.2499883 1.2713634 1.2884470 1.2988380 1.3497256 1.4269038 1.4482675 1.5123459 1.6136783 1.6742230 1.6908660 1.7652944 1.7823244 1.8032049 1.8514977 1.8889288 1.9310757 1.9480263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.82000 0.38000 1092 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851484 -3.3835697 -3.3814374 -3.3798760 -3.3765871 -3.3757892 -2.0032884 -2.0032390 -2.0031907 -2.0031798 -2.0031495 -2.0030559 -2.0023181 -2.0022824 -2.0021821 -2.0021300 -1.4582909 -0.3955826 -0.3864177 -0.3709895 -0.2633134 -0.1930050 0.2354025 0.2748096 0.3098523 0.3146118 0.3236603 0.3683056 0.3747830 0.4526481 0.4596997 0.4796704 0.4799549 0.4866386 0.5628958 0.6058351 0.6359490 0.6689951 0.7595453 0.8195692 0.8743149 0.9214749 0.9418323 0.9764403 1.0093063 1.0347420 1.0812195 1.0872496 1.1417804 1.1685999 1.1808623 1.1933567 1.2047622 1.2482515 1.2714187 1.2885908 1.2990364 1.3467783 1.4249295 1.4633929 1.5024469 1.6165714 1.6729861 1.6835837 1.7644417 1.7765436 1.8081968 1.8612336 1.8910314 1.9218484 1.9416739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 857.118 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.04000 0.40000 1093 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836482 -3.3829168 -3.3821130 -3.3813841 -3.3763489 -3.3760180 -2.0033223 -2.0033017 -2.0032000 -2.0031677 -2.0030714 -2.0030294 -2.0022992 -2.0022712 -2.0021853 -2.0021000 -1.4562798 -0.4303883 -0.3778466 -0.3522949 -0.2359348 -0.2069758 0.2233831 0.2565222 0.3207709 0.3211999 0.3316464 0.3456297 0.4021820 0.4363920 0.4504083 0.4513398 0.4565570 0.4671527 0.5750831 0.6164619 0.6383815 0.6644003 0.7471874 0.8274599 0.8862455 0.9037829 0.9397384 0.9681923 0.9890869 1.0611565 1.1086201 1.1175328 1.1422194 1.1782638 1.1875824 1.2161793 1.2182138 1.2522885 1.2923724 1.2976559 1.3207235 1.3844568 1.4363411 1.4590873 1.5348511 1.5756029 1.6328518 1.7046451 1.7404454 1.7903874 1.8651185 1.8749960 1.9138908 1.9626148 1.9918737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.06000 0.40000 1094 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836829 -3.3825735 -3.3824589 -3.3813532 -3.3763138 -3.3760507 -2.0033191 -2.0033005 -2.0031910 -2.0031629 -2.0030632 -2.0030287 -2.0022949 -2.0022728 -2.0021644 -2.0020965 -1.4560250 -0.4318913 -0.3763079 -0.3532889 -0.2336664 -0.2074587 0.2200915 0.2538644 0.3229592 0.3236750 0.3326962 0.3445942 0.4057253 0.4317039 0.4490756 0.4501798 0.4547977 0.4650555 0.5762163 0.6133122 0.6357025 0.6587548 0.7455012 0.8347154 0.8822963 0.9012758 0.9476300 0.9698093 0.9957179 1.0576466 1.1142193 1.1273719 1.1362495 1.1822561 1.1910016 1.2163824 1.2198500 1.2492088 1.2922727 1.3007296 1.3229993 1.3905314 1.4289893 1.4706226 1.5455919 1.5841509 1.6269034 1.7163266 1.7177792 1.7764790 1.8442592 1.8731040 1.9219350 1.9595509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.08000 0.40000 1095 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837187 -3.3828079 -3.3822279 -3.3813213 -3.3762794 -3.3760838 -2.0033287 -2.0033020 -2.0031940 -2.0031639 -2.0030478 -2.0030293 -2.0022963 -2.0022783 -2.0021610 -2.0020970 -1.4557717 -0.4327596 -0.3749812 -0.3547628 -0.2317414 -0.2075765 0.2176430 0.2503392 0.3247630 0.3265787 0.3334438 0.3442641 0.4085841 0.4265636 0.4480197 0.4503090 0.4528890 0.4634131 0.5761205 0.6092135 0.6336900 0.6508423 0.7450438 0.8443385 0.8812567 0.8944113 0.9535071 0.9697861 1.0046222 1.0648965 1.1154060 1.1325159 1.1386105 1.1808213 1.1922391 1.2185374 1.2211934 1.2448684 1.2916214 1.3027323 1.3251255 1.3969081 1.4221382 1.4904763 1.5503083 1.5966443 1.6251978 1.6913683 1.7270529 1.7596015 1.8276543 1.8690901 1.9188643 1.9714592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.10000 0.40000 1096 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837539 -3.3831552 -3.3818847 -3.3812899 -3.3762448 -3.3761171 -2.0033305 -2.0033097 -2.0031978 -2.0031466 -2.0030424 -2.0030285 -2.0022920 -2.0022889 -2.0021724 -2.0020859 -1.4555241 -0.4329870 -0.3739016 -0.3566853 -0.2301340 -0.2073825 0.2161582 0.2462231 0.3259451 0.3292826 0.3342339 0.3446746 0.4104587 0.4215208 0.4478081 0.4497518 0.4520193 0.4624440 0.5738778 0.6056141 0.6316182 0.6415285 0.7461557 0.8546552 0.8819616 0.8873357 0.9484297 0.9785370 1.0162458 1.0772306 1.1102875 1.1351036 1.1475775 1.1782289 1.1936382 1.2185884 1.2211846 1.2403850 1.2902705 1.3035464 1.3282449 1.4061380 1.4173649 1.5131069 1.5536857 1.6004280 1.6360501 1.6648441 1.7248551 1.7513025 1.8147055 1.8652921 1.9125038 1.9862871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.12000 0.40000 1097 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837876 -3.3834944 -3.3815496 -3.3812589 -3.3762115 -3.3761486 -2.0033316 -2.0033129 -2.0031967 -2.0031425 -2.0030215 -2.0030158 -2.0022907 -2.0022872 -2.0021684 -2.0020888 -1.4552857 -0.4325779 -0.3730852 -0.3590271 -0.2288048 -0.2069434 0.2156760 0.2418256 0.3262488 0.3310252 0.3356376 0.3458170 0.4111658 0.4169270 0.4460322 0.4506214 0.4524864 0.4621692 0.5693473 0.6023856 0.6282514 0.6331739 0.7487391 0.8640841 0.8752419 0.8901632 0.9417582 0.9907845 1.0288957 1.0872617 1.1064374 1.1365539 1.1560127 1.1766923 1.1946817 1.2151339 1.2202326 1.2392815 1.2882708 1.3039882 1.3340087 1.3996648 1.4317814 1.5310770 1.5585850 1.6012761 1.6351773 1.6592876 1.7068291 1.7565517 1.8041242 1.8630890 1.9076194 1.9949539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1214.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1079.731 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.14000 0.40000 1098 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838211 -3.3838206 -3.3812295 -3.3812291 -3.3761802 -3.3761797 -2.0033368 -2.0033207 -2.0031983 -2.0031568 -2.0030087 -2.0030058 -2.0022916 -2.0022887 -2.0021698 -2.0020890 -1.4550601 -0.4315475 -0.3725293 -0.3617604 -0.2277272 -0.2063142 0.2161521 0.2374375 0.3257464 0.3314617 0.3377088 0.3475458 0.4103032 0.4134954 0.4431828 0.4528992 0.4536346 0.4624958 0.5633664 0.5975354 0.6226041 0.6287039 0.7525387 0.8638118 0.8762984 0.8947665 0.9395032 1.0040321 1.0387888 1.0873177 1.1131854 1.1352488 1.1633721 1.1703794 1.1995362 1.2110558 1.2190692 1.2412028 1.2858900 1.3044942 1.3424947 1.3874890 1.4524508 1.5375678 1.5598724 1.6130378 1.6158045 1.6697093 1.6965807 1.7601495 1.7963103 1.8631419 1.9048762 1.9955614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.16000 0.40000 1099 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841282 -3.3838520 -3.3812011 -3.3809271 -3.3762088 -3.3761496 -2.0033291 -2.0033134 -2.0031925 -2.0031387 -2.0030012 -2.0029884 -2.0022968 -2.0022802 -2.0021686 -2.0020870 -1.4548505 -0.4299219 -0.3722126 -0.3648556 -0.2268974 -0.2055251 0.2174488 0.2333283 0.3247163 0.3309677 0.3398983 0.3495733 0.4074338 0.4120970 0.4402583 0.4537697 0.4569112 0.4633574 0.5569661 0.5897354 0.6185027 0.6252762 0.7573651 0.8567615 0.8847474 0.8975848 0.9434393 1.0176502 1.0408423 1.0874792 1.1223366 1.1343688 1.1555305 1.1751455 1.2061658 1.2110482 1.2176658 1.2448345 1.2840247 1.3059723 1.3524226 1.3747370 1.4727621 1.5341446 1.5513704 1.6063902 1.6361211 1.6592782 1.7123275 1.7579534 1.7926007 1.8657687 1.9041801 1.9902159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.18000 0.40000 1100 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844125 -3.3838812 -3.3811755 -3.3806492 -3.3762363 -3.3761218 -2.0033419 -2.0033175 -2.0031975 -2.0031569 -2.0030032 -2.0029945 -2.0023104 -2.0022886 -2.0021843 -2.0020953 -1.4546594 -0.4277377 -0.3721037 -0.3682785 -0.2263247 -0.2045947 0.2192647 0.2298113 0.3233287 0.3299825 0.3418135 0.3515979 0.4042112 0.4114289 0.4374472 0.4545721 0.4600339 0.4649213 0.5508994 0.5803492 0.6155644 0.6217366 0.7631623 0.8517663 0.8880341 0.9039111 0.9514504 1.0297702 1.0348906 1.0918645 1.1249470 1.1333495 1.1511021 1.1841242 1.2048308 1.2142499 1.2207440 1.2490301 1.2824418 1.3072219 1.3506769 1.3741829 1.4886847 1.5239228 1.5377362 1.6104953 1.6365351 1.6733457 1.7324298 1.7523190 1.7922441 1.8701898 1.9036419 1.9800854 1.9951786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.20000 0.40000 1101 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846689 -3.3839074 -3.3811522 -3.3803983 -3.3762609 -3.3760968 -2.0033410 -2.0033270 -2.0032027 -2.0031619 -2.0029937 -2.0029736 -2.0023006 -2.0022833 -2.0021820 -2.0020874 -1.4544893 -0.4250434 -0.3723350 -0.3718130 -0.2260068 -0.2035495 0.2208119 0.2275786 0.3216253 0.3289568 0.3432167 0.3534602 0.4013107 0.4110782 0.4348153 0.4554592 0.4619428 0.4674852 0.5457075 0.5711699 0.6115597 0.6186975 0.7699743 0.8496670 0.8863027 0.9143163 0.9603415 1.0252204 1.0382220 1.0966008 1.1253162 1.1287375 1.1593180 1.1925328 1.2022979 1.2116621 1.2296369 1.2536765 1.2819469 1.3087618 1.3356089 1.3872372 1.4901740 1.5179870 1.5257389 1.6223599 1.6261731 1.7022360 1.7407371 1.7578866 1.7944500 1.8751286 1.9010965 1.9644052 1.9701691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.22000 0.40000 1102 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848945 -3.3839305 -3.3811320 -3.3801797 -3.3762822 -3.3760748 -2.0033641 -2.0033239 -2.0032026 -2.0031714 -2.0030112 -2.0029704 -2.0023072 -2.0022954 -2.0021790 -2.0020868 -1.4543422 -0.4219016 -0.3760173 -0.3722513 -0.2259154 -0.2024425 0.2205578 0.2279669 0.3196384 0.3282781 0.3439356 0.3551049 0.3988108 0.4110991 0.4323556 0.4564124 0.4627992 0.4703525 0.5417428 0.5632976 0.6055370 0.6165411 0.7778041 0.8503109 0.8838468 0.9241118 0.9673434 1.0169509 1.0389793 1.1032317 1.1235272 1.1317157 1.1689258 1.1960770 1.2023059 1.2086876 1.2351856 1.2599746 1.2828746 1.3081343 1.3219907 1.3996354 1.4760578 1.5097369 1.5282189 1.6202267 1.6383240 1.7195151 1.7489814 1.7713467 1.8012731 1.8785281 1.8935792 1.9415910 1.9506522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 908.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.24000 0.40000 1103 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850831 -3.3839497 -3.3811157 -3.3799956 -3.3762997 -3.3760568 -2.0033630 -2.0033393 -2.0032003 -2.0031708 -2.0030206 -2.0029789 -2.0023219 -2.0023089 -2.0021819 -2.0020930 -1.4542197 -0.4183934 -0.3801703 -0.3724587 -0.2259916 -0.2013530 0.2190802 0.2301397 0.3175185 0.3281661 0.3438961 0.3565225 0.3967432 0.4115425 0.4300358 0.4574106 0.4630774 0.4727080 0.5390775 0.5575021 0.5980745 0.6148646 0.7864705 0.8528642 0.8821419 0.9306364 0.9704098 1.0085987 1.0395935 1.1132213 1.1220967 1.1384899 1.1752921 1.1926541 1.2047542 1.2100244 1.2344924 1.2687724 1.2844086 1.3004441 1.3198724 1.4050363 1.4608685 1.5009873 1.5345330 1.6221358 1.6525479 1.7219742 1.7708266 1.7780017 1.8146397 1.8735854 1.8842001 1.9246502 1.9360393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.26000 0.40000 1104 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839646 -3.3811019 -3.3798498 -3.3763141 -3.3760425 -2.0033833 -2.0033365 -2.0031975 -2.0031757 -2.0030175 -2.0029561 -2.0023249 -2.0023114 -2.0021843 -2.0020872 -1.4541232 -0.4146345 -0.3844148 -0.3726687 -0.2261602 -0.2003744 0.2176523 0.2325197 0.3155267 0.3286368 0.3431659 0.3576907 0.3951065 0.4123866 0.4278316 0.4584071 0.4629697 0.4742553 0.5373596 0.5545061 0.5898805 0.6134872 0.7954745 0.8558248 0.8820810 0.9324732 0.9708546 0.9967203 1.0491330 1.1212765 1.1230661 1.1469668 1.1737357 1.1894760 1.2056704 1.2154741 1.2286285 1.2743178 1.2839336 1.2998745 1.3243522 1.4000392 1.4467442 1.4995817 1.5382390 1.6310245 1.6622212 1.7271373 1.7790503 1.7847737 1.8291864 1.8575047 1.8818990 1.9154012 1.9321264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.28000 0.40000 1105 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3839755 -3.3810919 -3.3797434 -3.3763239 -3.3760315 -2.0033650 -2.0033254 -2.0031913 -2.0031772 -2.0030242 -2.0029552 -2.0023392 -2.0022940 -2.0021873 -2.0020873 -1.4540535 -0.4108251 -0.3885609 -0.3728471 -0.2263453 -0.1995992 0.2166033 0.2344911 0.3139105 0.3295481 0.3419749 0.3585614 0.3939247 0.4135136 0.4257958 0.4593733 0.4625722 0.4750838 0.5360502 0.5547072 0.5816274 0.6124335 0.8038718 0.8575816 0.8840827 0.9307651 0.9708215 0.9841749 1.0655784 1.1211253 1.1280880 1.1535750 1.1695074 1.1871541 1.2065564 1.2186658 1.2237335 1.2693788 1.2876327 1.3085449 1.3316134 1.3885924 1.4324237 1.5043710 1.5395345 1.6432304 1.6696799 1.7346959 1.7724373 1.7884275 1.8348783 1.8460587 1.8863106 1.9120278 1.9416715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.40000 1106 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839821 -3.3810858 -3.3796788 -3.3763300 -3.3760252 -2.0033625 -2.0033232 -2.0031890 -2.0031738 -2.0030101 -2.0029497 -2.0023349 -2.0022937 -2.0021794 -2.0020917 -1.4540114 -0.4074443 -0.3921389 -0.3729659 -0.2264836 -0.1991015 0.2159788 0.2357689 0.3128646 0.3305475 0.3407666 0.3590998 0.3932041 0.4146213 0.4241658 0.4602827 0.4619730 0.4754205 0.5350766 0.5574628 0.5742240 0.6117672 0.8101839 0.8578318 0.8869174 0.9286291 0.9685476 0.9767726 1.0845998 1.1200801 1.1253579 1.1510590 1.1762009 1.1854495 1.2004897 1.2175617 1.2271235 1.2641066 1.2905609 1.3183416 1.3392291 1.3770592 1.4201391 1.5099016 1.5394713 1.6511272 1.6836561 1.7295192 1.7675785 1.7917123 1.8261767 1.8418417 1.8978675 1.9110575 1.9622585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.32000 0.40000 1107 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3839845 -3.3810840 -3.3796579 -3.3763322 -3.3760229 -2.0033729 -2.0033420 -2.0031897 -2.0031694 -2.0030116 -2.0029447 -2.0023512 -2.0023097 -2.0021818 -2.0021002 -1.4539974 -0.4058501 -0.3937985 -0.3730075 -0.2265343 -0.1989300 0.2157728 0.2362099 0.3125036 0.3310172 0.3402191 0.3592800 0.3929579 0.4151305 0.4234860 0.4609335 0.4614139 0.4755036 0.5347079 0.5598518 0.5703359 0.6115407 0.8125982 0.8576704 0.8882327 0.9278861 0.9658623 0.9756573 1.0978361 1.1137318 1.1227419 1.1496886 1.1818970 1.1885232 1.1916926 1.2176471 1.2288936 1.2618566 1.2914816 1.3228699 1.3427359 1.3717389 1.4148956 1.5122432 1.5392037 1.6529174 1.7000130 1.7138877 1.7693509 1.7943615 1.8194839 1.8403588 1.9060423 1.9084850 1.9828635 1.9977656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1142.669 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.64000 0.40000 1108 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836170 -3.3835392 -3.3814864 -3.3814088 -3.3764144 -3.3759547 -2.0033357 -2.0032860 -2.0031960 -2.0031606 -2.0031210 -2.0030404 -2.0022910 -2.0022682 -2.0021906 -2.0021084 -1.4567772 -0.4255609 -0.3813447 -0.3518816 -0.2413983 -0.2049043 0.2315010 0.2589568 0.3169255 0.3176420 0.3286418 0.3495815 0.3942078 0.4412093 0.4563033 0.4572438 0.4595119 0.4715820 0.5725424 0.6152939 0.6458085 0.6697184 0.7514296 0.8237081 0.8899593 0.8999994 0.9412548 0.9431969 0.9916322 1.0912967 1.0986414 1.0999479 1.1475268 1.1630948 1.1650332 1.2130668 1.2300444 1.2569481 1.2916615 1.2919090 1.3207055 1.3520705 1.4495868 1.4659537 1.5021300 1.5773300 1.6458295 1.6882327 1.7633417 1.8109851 1.8574623 1.8926576 1.9217895 1.9749161 1.9871302 1.9955793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.66000 0.40000 1109 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838868 -3.3835429 -3.3814795 -3.3811386 -3.3764447 -3.3759258 -2.0033331 -2.0032793 -2.0031945 -2.0031618 -2.0031295 -2.0030388 -2.0023091 -2.0022612 -2.0021959 -2.0021082 -1.4570111 -0.4223078 -0.3831723 -0.3525287 -0.2444263 -0.2034223 0.2354488 0.2593667 0.3153820 0.3165174 0.3269988 0.3523830 0.3901698 0.4417448 0.4597557 0.4607887 0.4619856 0.4735188 0.5722069 0.6108997 0.6489624 0.6707343 0.7531697 0.8262547 0.8813217 0.9082044 0.9254819 0.9481053 1.0002448 1.0870260 1.0936626 1.1164750 1.1313832 1.1536918 1.1672986 1.2095271 1.2384830 1.2589332 1.2893375 1.2905040 1.3230623 1.3334807 1.4426428 1.4791374 1.4907299 1.5814620 1.6539106 1.6862266 1.7611246 1.8194711 1.8445414 1.8882614 1.9407177 1.9682666 1.9894929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.40000 1110 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841664 -3.3835167 -3.3815027 -3.3808590 -3.3764726 -3.3758990 -2.0033302 -2.0032713 -2.0031940 -2.0031578 -2.0031332 -2.0030450 -2.0023152 -2.0022695 -2.0021973 -2.0021150 -1.4572295 -0.4185671 -0.3849554 -0.3537807 -0.2474874 -0.2017667 0.2384220 0.2602030 0.3140217 0.3156195 0.3255302 0.3556205 0.3862700 0.4420796 0.4608860 0.4642666 0.4666959 0.4752183 0.5729258 0.6044930 0.6513025 0.6709154 0.7545633 0.8302688 0.8748099 0.9058696 0.9211776 0.9550891 1.0111819 1.0793190 1.0890184 1.1113873 1.1339505 1.1473336 1.1728151 1.2048042 1.2460288 1.2604062 1.2869258 1.2876436 1.3124588 1.3332528 1.4310000 1.4752157 1.4968192 1.5860237 1.6658995 1.6871364 1.7530883 1.8266023 1.8327414 1.8820716 1.9344904 1.9646616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.40000 1111 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844195 -3.3834918 -3.3815252 -3.3806058 -3.3764976 -3.3758744 -2.0033138 -2.0032590 -2.0032077 -2.0031557 -2.0031361 -2.0030426 -2.0023108 -2.0022776 -2.0021886 -2.0021220 -1.4574283 -0.4144167 -0.3866186 -0.3556475 -0.2504437 -0.2000473 0.2398390 0.2621180 0.3127092 0.3148867 0.3244062 0.3591371 0.3825929 0.4425990 0.4614638 0.4675746 0.4710798 0.4768814 0.5748501 0.5967318 0.6532489 0.6696173 0.7556228 0.8355217 0.8686655 0.8936054 0.9323719 0.9621471 1.0209135 1.0707763 1.0857383 1.0955168 1.1313505 1.1589393 1.1782672 1.1994556 1.2521914 1.2607831 1.2780524 1.2860437 1.3027141 1.3427615 1.4180685 1.4653877 1.5056355 1.5908390 1.6823487 1.6895193 1.7435106 1.8219644 1.8328055 1.8745892 1.9077785 1.9667856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.40000 1112 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846411 -3.3834693 -3.3815455 -3.3803856 -3.3765200 -3.3758533 -2.0033168 -2.0032570 -2.0032098 -2.0031616 -2.0031496 -2.0030674 -2.0023151 -2.0022760 -2.0021937 -2.0021241 -1.4576036 -0.4099647 -0.3880812 -0.3581139 -0.2531642 -0.1983751 0.2398364 0.2649901 0.3112093 0.3145408 0.3236638 0.3627018 0.3792294 0.4434748 0.4616513 0.4706097 0.4741516 0.4789370 0.5779678 0.5885206 0.6551532 0.6662098 0.7565939 0.8424157 0.8586848 0.8885478 0.9458210 0.9688805 1.0224520 1.0620574 1.0837455 1.0888041 1.1247372 1.1716257 1.1835676 1.1934834 1.2546348 1.2567431 1.2689001 1.2853536 1.2993806 1.3547551 1.4073837 1.4544025 1.5112822 1.5959770 1.6866611 1.7047151 1.7366461 1.8123062 1.8367142 1.8658298 1.8808460 1.9659713 1.9859013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.40000 1113 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848272 -3.3834503 -3.3815624 -3.3801993 -3.3765385 -3.3758354 -2.0033036 -2.0032525 -2.0032071 -2.0031620 -2.0031403 -2.0030623 -2.0023118 -2.0022680 -2.0021903 -2.0021219 -1.4577521 -0.4053755 -0.3892403 -0.3611246 -0.2555337 -0.1968520 0.2390610 0.2681324 0.3095333 0.3146720 0.3232522 0.3660396 0.3762869 0.4448145 0.4614303 0.4732778 0.4758168 0.4813173 0.5792805 0.5836717 0.6566089 0.6610827 0.7578675 0.8459407 0.8509939 0.8899702 0.9594098 0.9753660 1.0124094 1.0553115 1.0792602 1.0947781 1.1224148 1.1748087 1.1867279 1.1931955 1.2418389 1.2574871 1.2678248 1.2854936 1.2987839 1.3628849 1.4056813 1.4433224 1.5136509 1.6013408 1.6835686 1.7169348 1.7418202 1.8041538 1.8280053 1.8570207 1.8702593 1.9589321 1.9735455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.40000 1114 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849751 -3.3834350 -3.3815757 -3.3800506 -3.3765524 -3.3758213 -2.0032849 -2.0032430 -2.0032009 -2.0031511 -2.0031323 -2.0030635 -2.0023035 -2.0022526 -2.0021847 -2.0021119 -1.4578707 -0.4009533 -0.3899142 -0.3645592 -0.2574608 -0.1955678 0.2380758 0.2709355 0.3079022 0.3151361 0.3231010 0.3687848 0.3739681 0.4466065 0.4607775 0.4754660 0.4768062 0.4832309 0.5729237 0.5886449 0.6519455 0.6603090 0.7596262 0.8336930 0.8603886 0.8949893 0.9693217 0.9791593 1.0021684 1.0492172 1.0754654 1.1000907 1.1289066 1.1672864 1.1895467 1.1979776 1.2284543 1.2563680 1.2686510 1.2859940 1.2995412 1.3616339 1.4167564 1.4344156 1.5125347 1.6068791 1.6792948 1.7141883 1.7591124 1.7965517 1.8110377 1.8539830 1.8738606 1.9462298 1.9642572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 872.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.78000 0.40000 1115 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850829 -3.3834244 -3.3815858 -3.3799437 -3.3765633 -3.3758110 -2.0032832 -2.0032419 -2.0031991 -2.0031507 -2.0031425 -2.0030624 -2.0022958 -2.0022652 -2.0021756 -2.0021173 -1.4579573 -0.3973648 -0.3896823 -0.3681655 -0.2588791 -0.1945966 0.2372139 0.2730552 0.3065484 0.3156904 0.3231329 0.3700953 0.3729939 0.4487014 0.4597186 0.4770882 0.4775201 0.4843183 0.5676228 0.5948670 0.6438489 0.6619857 0.7616589 0.8236003 0.8689224 0.9030180 0.9659275 0.9767001 1.0082080 1.0437528 1.0734528 1.0980033 1.1434275 1.1587568 1.1917791 1.1997418 1.2170560 1.2542658 1.2693630 1.2863008 1.3007651 1.3562454 1.4211311 1.4414679 1.5076216 1.6124653 1.6754914 1.7057440 1.7691458 1.7844765 1.8112698 1.8548915 1.8817602 1.9334157 1.9524005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.40000 1116 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851489 -3.3834181 -3.3815918 -3.3798792 -3.3765696 -3.3758051 -2.0032846 -2.0032420 -2.0031983 -2.0031701 -2.0031456 -2.0030560 -2.0022963 -2.0022829 -2.0021768 -2.0021199 -1.4580099 -0.3955188 -0.3882108 -0.3713605 -0.2597459 -0.1939915 0.2366450 0.2743507 0.3056560 0.3161086 0.3232426 0.3696642 0.3736239 0.4507103 0.4584666 0.4780148 0.4781017 0.4847227 0.5642961 0.6007125 0.6365417 0.6632627 0.7634094 0.8168223 0.8746896 0.9140092 0.9497597 0.9789019 1.0181616 1.0404161 1.0744910 1.0909391 1.1498771 1.1633518 1.1907132 1.1970924 1.2104251 1.2527114 1.2697063 1.2863491 1.3016159 1.3516963 1.4169753 1.4602693 1.4989562 1.6174672 1.6727963 1.6962579 1.7701638 1.7763244 1.8184076 1.8618777 1.8892580 1.9227650 1.9390228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.40000 1117 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851704 -3.3834155 -3.3815938 -3.3798574 -3.3765718 -3.3758028 -2.0032909 -2.0032416 -2.0031897 -2.0031732 -2.0031487 -2.0030517 -2.0022921 -2.0022833 -2.0021784 -2.0021284 -1.4580276 -0.3950931 -0.3871497 -0.3728072 -0.2600372 -0.1937861 0.2364488 0.2747849 0.3053450 0.3162605 0.3233040 0.3693558 0.3740003 0.4516854 0.4577710 0.4782173 0.4784343 0.4847934 0.5631710 0.6034563 0.6332637 0.6637303 0.7641226 0.8143993 0.8766721 0.9229859 0.9387323 0.9797184 1.0220404 1.0397543 1.0776484 1.0848598 1.1483837 1.1768422 1.1813862 1.1962326 1.2090469 1.2519859 1.2698034 1.2863711 1.3022312 1.3500204 1.4153040 1.4716696 1.4915517 1.6197557 1.6716374 1.6921110 1.7698329 1.7739195 1.8209616 1.8675903 1.8928837 1.9177167 1.9323599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.04000 0.42000 1118 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835060 -3.3827613 -3.3822705 -3.3815281 -3.3763166 -3.3760498 -2.0033312 -2.0033073 -2.0032023 -2.0031689 -2.0030675 -2.0030326 -2.0023012 -2.0022749 -2.0021853 -2.0021012 -1.4561122 -0.4323410 -0.3766494 -0.3520322 -0.2346556 -0.2069480 0.2201445 0.2544771 0.3225861 0.3247110 0.3327125 0.3431297 0.4063070 0.4345469 0.4472636 0.4486047 0.4555343 0.4656493 0.5793126 0.6161601 0.6344665 0.6652250 0.7432016 0.8263387 0.8783731 0.9073541 0.9459890 0.9702589 0.9877580 1.0622327 1.1051516 1.1281897 1.1495585 1.1820784 1.1875088 1.2158302 1.2200407 1.2479394 1.2932847 1.2994279 1.3201278 1.3856164 1.4291268 1.4707756 1.5490264 1.5749808 1.6246120 1.7067462 1.7159908 1.7798326 1.8473919 1.8866460 1.9251728 1.9606195 1.9992574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.06000 0.42000 1119 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835405 -3.3826174 -3.3824158 -3.3814964 -3.3762806 -3.3760827 -2.0033210 -2.0032823 -2.0031936 -2.0031611 -2.0030500 -2.0030314 -2.0022958 -2.0022751 -2.0021628 -2.0020869 -1.4558919 -0.4334141 -0.3753678 -0.3530641 -0.2329431 -0.2071269 0.2176096 0.2518217 0.3247160 0.3272682 0.3330847 0.3424373 0.4096584 0.4293960 0.4468601 0.4478587 0.4539264 0.4638732 0.5804465 0.6115299 0.6337460 0.6585726 0.7421163 0.8350196 0.8751392 0.9025008 0.9542394 0.9690703 0.9960948 1.0631639 1.1106919 1.1372554 1.1424936 1.1806768 1.1904669 1.2191545 1.2209667 1.2444631 1.2928044 1.3020844 1.3213719 1.3876153 1.4246531 1.4911462 1.5510283 1.5914785 1.6225517 1.6883947 1.7169297 1.7623621 1.8329256 1.8827814 1.9261561 1.9653770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.08000 0.42000 1120 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835760 -3.3829665 -3.3820706 -3.3814648 -3.3762464 -3.3761158 -2.0033259 -2.0032950 -2.0031952 -2.0031633 -2.0030502 -2.0030347 -2.0022940 -2.0022842 -2.0021625 -2.0020864 -1.4556752 -0.4338404 -0.3743275 -0.3545842 -0.2315049 -0.2070159 0.2160337 0.2484452 0.3265897 0.3296067 0.3331898 0.3425695 0.4121009 0.4241009 0.4466178 0.4486473 0.4519792 0.4627098 0.5797680 0.6069673 0.6334123 0.6494457 0.7424704 0.8461954 0.8745213 0.8945040 0.9575812 0.9685589 1.0071650 1.0730126 1.1109227 1.1380673 1.1473171 1.1775140 1.1920922 1.2209388 1.2215712 1.2382834 1.2916044 1.3032369 1.3228405 1.3969900 1.4183214 1.5139302 1.5532825 1.5976084 1.6328696 1.6608223 1.7207734 1.7473775 1.8218228 1.8772488 1.9187103 1.9796358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.10000 0.42000 1121 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836104 -3.3833102 -3.3817309 -3.3814328 -3.3762127 -3.3761489 -2.0033304 -2.0033094 -2.0032027 -2.0031566 -2.0030320 -2.0030242 -2.0022923 -2.0022906 -2.0021753 -2.0020906 -1.4554656 -0.4336195 -0.3735495 -0.3565649 -0.2303019 -0.2066765 0.2154716 0.2446123 0.3272985 0.3314105 0.3339385 0.3434385 0.4133642 0.4191041 0.4471982 0.4494603 0.4505063 0.4622528 0.5763992 0.6038077 0.6328055 0.6390232 0.7442983 0.8579945 0.8759557 0.8863953 0.9496344 0.9786090 1.0197447 1.0854033 1.1057280 1.1394942 1.1556334 1.1765642 1.1917558 1.2196356 1.2207401 1.2336965 1.2895980 1.3034185 1.3267976 1.4063165 1.4171227 1.5312318 1.5596639 1.5977162 1.6318099 1.6549025 1.7073532 1.7494562 1.8115930 1.8725170 1.9116397 1.9901346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.12000 0.42000 1122 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836439 -3.3836435 -3.3814025 -3.3814021 -3.3761807 -3.3761800 -2.0033335 -2.0033180 -2.0032016 -2.0031519 -2.0030216 -2.0030081 -2.0022927 -2.0022906 -2.0021661 -2.0020895 -1.4552660 -0.4327621 -0.3730355 -0.3589806 -0.2293105 -0.2061560 0.2158932 0.2406178 0.3266603 0.3320948 0.3358148 0.3449598 0.4129177 0.4151972 0.4457371 0.4509583 0.4516274 0.4623995 0.5708259 0.6010261 0.6291260 0.6316197 0.7473637 0.8678847 0.8725807 0.8870378 0.9422667 0.9909662 1.0308010 1.0889113 1.1081180 1.1408653 1.1632505 1.1736936 1.1923433 1.2138183 1.2198691 1.2348270 1.2872984 1.3036978 1.3337901 1.3973306 1.4358103 1.5362891 1.5624970 1.6086852 1.6122505 1.6652527 1.6980584 1.7566705 1.8015656 1.8698475 1.9069583 1.9930475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 622.979 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.14000 0.42000 1123 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839605 -3.3836755 -3.3813732 -3.3810902 -3.3762104 -3.3761488 -2.0033279 -2.0033153 -2.0031936 -2.0031450 -2.0030144 -2.0030004 -2.0022887 -2.0022862 -2.0021686 -2.0020862 -1.4550794 -0.4312899 -0.3727680 -0.3618045 -0.2285334 -0.2054754 0.2171730 0.2367586 0.3253528 0.3316236 0.3381809 0.3468989 0.4094979 0.4140857 0.4431418 0.4522606 0.4549711 0.4630225 0.5643452 0.5960629 0.6219947 0.6296883 0.7514298 0.8627054 0.8784960 0.8941821 0.9390062 1.0042644 1.0360547 1.0857861 1.1185921 1.1412096 1.1622035 1.1720059 1.1993310 1.2095745 1.2188640 1.2387200 1.2851419 1.3046411 1.3431587 1.3853752 1.4562738 1.5317829 1.5522792 1.6031371 1.6333958 1.6555476 1.7123068 1.7608845 1.7932296 1.8697462 1.9047690 1.9903048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1973.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.16000 0.42000 1124 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842569 -3.3837057 -3.3813461 -3.3807995 -3.3762387 -3.3761202 -2.0033385 -2.0033144 -2.0031979 -2.0031419 -2.0030077 -2.0029992 -2.0023108 -2.0022883 -2.0021703 -2.0020969 -1.4549080 -0.4292349 -0.3727149 -0.3650066 -0.2279906 -0.2046400 0.2190367 0.2333673 0.3237259 0.3304560 0.3404297 0.3489388 0.4057661 0.4135200 0.4404716 0.4535406 0.4587065 0.4641120 0.5579696 0.5880899 0.6181106 0.6269815 0.7563843 0.8557814 0.8848838 0.9017587 0.9414707 1.0167971 1.0334270 1.0874194 1.1236696 1.1429963 1.1522470 1.1804575 1.2050021 1.2091451 1.2176277 1.2436211 1.2832555 1.3056771 1.3515163 1.3747028 1.4745485 1.5188850 1.5373174 1.6078848 1.6332184 1.6710032 1.7313419 1.7604457 1.7891492 1.8718872 1.9041483 1.9837291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.18000 0.42000 1125 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845275 -3.3837329 -3.3813214 -3.3805342 -3.3762647 -3.3760938 -2.0033409 -2.0033144 -2.0031967 -2.0031575 -2.0030083 -2.0029919 -2.0023110 -2.0022867 -2.0021857 -2.0020955 -1.4547539 -0.4266409 -0.3728365 -0.3685472 -0.2276944 -0.2036598 0.2208922 0.2309909 0.3218194 0.3291057 0.3422420 0.3508844 0.4024142 0.4131281 0.4379106 0.4548740 0.4615998 0.4660508 0.5523422 0.5789745 0.6152938 0.6237899 0.7622462 0.8513944 0.8869182 0.9104162 0.9485367 1.0205371 1.0321715 1.0912182 1.1223000 1.1390459 1.1577351 1.1886933 1.2019998 1.2117037 1.2228745 1.2485037 1.2819045 1.3069123 1.3456613 1.3784082 1.4842211 1.5060833 1.5230850 1.6188578 1.6234489 1.7018262 1.7410372 1.7648119 1.7894215 1.8752089 1.9033701 1.9731548 1.9822751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.20000 0.42000 1126 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847684 -3.3837574 -3.3812997 -3.3802985 -3.3762874 -3.3760699 -2.0033341 -2.0033108 -2.0031967 -2.0031605 -2.0030162 -2.0029778 -2.0022984 -2.0022924 -2.0021805 -2.0020867 -1.4546189 -0.4235655 -0.3731988 -0.3722651 -0.2276304 -0.2025736 0.2215977 0.2306175 0.3195895 0.3280646 0.3433792 0.3526824 0.3994907 0.4130436 0.4354904 0.4562241 0.4630361 0.4688722 0.5478960 0.5704836 0.6112466 0.6209697 0.7690887 0.8498643 0.8858480 0.9195092 0.9566796 1.0145580 1.0341657 1.0955070 1.1235434 1.1356661 1.1675460 1.1945931 1.1997348 1.2091804 1.2321266 1.2531909 1.2819327 1.3078264 1.3306940 1.3908063 1.4725431 1.5073797 1.5127328 1.6143361 1.6381438 1.7219881 1.7476557 1.7773810 1.7946834 1.8777778 1.8994195 1.9543769 1.9585913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.22000 0.42000 1127 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849767 -3.3837785 -3.3812811 -3.3800967 -3.3763074 -3.3760506 -2.0033593 -2.0033263 -2.0032027 -2.0031678 -2.0030211 -2.0029799 -2.0023069 -2.0022950 -2.0021817 -2.0020881 -1.4545045 -0.4200820 -0.3765810 -0.3732705 -0.2277502 -0.2014531 0.2208020 0.2323594 0.3171238 0.3276329 0.3437061 0.3543182 0.3970068 0.4133548 0.4331852 0.4575484 0.4636249 0.4715296 0.5448258 0.5636619 0.6051106 0.6190161 0.7768997 0.8506724 0.8839950 0.9267362 0.9619711 1.0103000 1.0311353 1.1034637 1.1291190 1.1341702 1.1749690 1.1914179 1.2036254 1.2076450 1.2372717 1.2594331 1.2832981 1.3046848 1.3197821 1.3996201 1.4568015 1.4963793 1.5201815 1.6144257 1.6550524 1.7209609 1.7710883 1.7828788 1.8092308 1.8755068 1.8914291 1.9312398 1.9439676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.24000 0.42000 1128 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851459 -3.3837956 -3.3812654 -3.3799318 -3.3763235 -3.3760339 -2.0033692 -2.0033187 -2.0032015 -2.0031692 -2.0030269 -2.0029791 -2.0023236 -2.0023125 -2.0021862 -2.0020957 -1.4544116 -0.4162910 -0.3808255 -0.3735855 -0.2279799 -0.2003921 0.2195677 0.2348660 0.3146824 0.3278831 0.3432362 0.3557466 0.3949818 0.4140932 0.4309613 0.4587881 0.4637773 0.4734348 0.5429261 0.5593639 0.5974877 0.6176243 0.7854491 0.8524855 0.8829700 0.9302891 0.9634072 1.0018792 1.0358525 1.1129439 1.1325068 1.1390121 1.1758814 1.1869448 1.2046138 1.2123560 1.2355175 1.2677500 1.2843165 1.2979059 1.3195870 1.3981612 1.4439405 1.4911021 1.5262288 1.6217399 1.6673242 1.7214779 1.7842519 1.7876003 1.8265728 1.8632679 1.8868402 1.9172096 1.9360552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.26000 0.42000 1129 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852754 -3.3838086 -3.3812538 -3.3798051 -3.3763355 -3.3760215 -2.0033681 -2.0033149 -2.0032018 -2.0031736 -2.0030313 -2.0029677 -2.0023392 -2.0022970 -2.0021893 -2.0020893 -1.4543412 -0.4123494 -0.3851040 -0.3738524 -0.2282397 -0.1994901 0.2185059 0.2372151 0.3125608 0.3287206 0.3421335 0.3568946 0.3934395 0.4152020 0.4288162 0.4598916 0.4636274 0.4745376 0.5415501 0.5583654 0.5891434 0.6165725 0.7941553 0.8533650 0.8840022 0.9300819 0.9638552 0.9883887 1.0511944 1.1195399 1.1331446 1.1488141 1.1696300 1.1834771 1.2060262 1.2175865 1.2297028 1.2713047 1.2831282 1.3015907 1.3236874 1.3875956 1.4310687 1.4945448 1.5297015 1.6351044 1.6724253 1.7289665 1.7799811 1.7888164 1.8378922 1.8512522 1.8899683 1.9125633 1.9390331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 804.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.28000 0.42000 1130 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853627 -3.3838171 -3.3812460 -3.3797192 -3.3763441 -3.3760130 -2.0033497 -2.0033373 -2.0031942 -2.0031775 -2.0030325 -2.0029518 -2.0023387 -2.0022961 -2.0021899 -2.0020993 -1.4542940 -0.4085727 -0.3891003 -0.3740488 -0.2284571 -0.1988346 0.2177822 0.2389664 0.3110056 0.3298927 0.3407357 0.3576928 0.3923926 0.4164932 0.4268739 0.4608189 0.4632872 0.4750314 0.5403504 0.5607543 0.5807397 0.6158404 0.8018943 0.8523464 0.8869533 0.9284966 0.9641114 0.9760677 1.0708481 1.1206541 1.1337269 1.1499675 1.1703279 1.1808330 1.2044048 1.2183222 1.2281394 1.2670994 1.2863517 1.3106930 1.3293624 1.3746334 1.4182767 1.5013708 1.5311914 1.6505111 1.6768514 1.7330022 1.7674054 1.7900685 1.8330297 1.8461127 1.9013712 1.9135385 1.9542022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.42000 1131 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854066 -3.3838216 -3.3812418 -3.3796766 -3.3763483 -3.3760087 -2.0033666 -2.0033380 -2.0031912 -2.0031778 -2.0030188 -2.0029506 -2.0023490 -2.0022994 -2.0021833 -2.0021044 -1.4542703 -0.4058113 -0.3919698 -0.3741527 -0.2285796 -0.1984900 0.2174221 0.2398929 0.3101868 0.3308577 0.3396413 0.3581013 0.3918631 0.4175028 0.4255485 0.4614597 0.4629175 0.4751893 0.5396129 0.5656614 0.5729669 0.6154604 0.8067890 0.8507631 0.8895613 0.9277377 0.9624090 0.9701781 1.0899044 1.1140321 1.1327035 1.1457584 1.1766130 1.1834955 1.1960952 1.2175446 1.2305706 1.2636685 1.2885554 1.3186428 1.3340054 1.3650257 1.4095401 1.5061331 1.5315290 1.6581972 1.6921918 1.7160554 1.7674518 1.7922124 1.8228607 1.8445029 1.9103233 1.9158407 1.9749256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 892.831 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.62000 0.42000 1132 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834758 -3.3833939 -3.3816337 -3.3815520 -3.3763827 -3.3759852 -2.0033270 -2.0032890 -2.0031965 -2.0031597 -2.0030979 -2.0030238 -2.0022932 -2.0022692 -2.0021862 -2.0021002 -1.4565496 -0.4283091 -0.3797605 -0.3515481 -0.2389732 -0.2055553 0.2274202 0.2571861 0.3191204 0.3198540 0.3302976 0.3468873 0.3982800 0.4402494 0.4518811 0.4540325 0.4580249 0.4699872 0.5756960 0.6175956 0.6401536 0.6704307 0.7476137 0.8209633 0.8904782 0.8986192 0.9414703 0.9514720 0.9864838 1.0872448 1.0936086 1.1116460 1.1603855 1.1715513 1.1717193 1.2159202 1.2221082 1.2526282 1.2928935 1.2940137 1.3198764 1.3705639 1.4441136 1.4539341 1.5184865 1.5679033 1.6364153 1.6914073 1.7587838 1.7995091 1.8755480 1.8885670 1.9104609 1.9741854 1.9875444 1.9971231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.42000 1133 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837536 -3.3833985 -3.3816264 -3.3812740 -3.3764139 -3.3759551 -2.0033310 -2.0032845 -2.0031963 -2.0031605 -2.0031163 -2.0030309 -2.0023103 -2.0022670 -2.0021949 -2.0021042 -1.4567590 -0.4254074 -0.3814710 -0.3521529 -0.2415085 -0.2043621 0.2315208 0.2576017 0.3175273 0.3179946 0.3287133 0.3496685 0.3941070 0.4405276 0.4565039 0.4573252 0.4594973 0.4720442 0.5744249 0.6138768 0.6435912 0.6704866 0.7499662 0.8238071 0.8893695 0.8983680 0.9301047 0.9510557 0.9941894 1.0828431 1.1047596 1.1114588 1.1451608 1.1633776 1.1748195 1.2127470 1.2298875 1.2551198 1.2908184 1.2927724 1.3227018 1.3522256 1.4471565 1.4606618 1.4981307 1.5730336 1.6438477 1.6890268 1.7656360 1.8077417 1.8624487 1.8952535 1.9240999 1.9707213 1.9812114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.42000 1134 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840460 -3.3833716 -3.3816509 -3.3809818 -3.3764429 -3.3759273 -2.0033319 -2.0032795 -2.0031979 -2.0031613 -2.0031189 -2.0030394 -2.0023163 -2.0022781 -2.0021947 -2.0021153 -1.4569571 -0.4219744 -0.3831925 -0.3533536 -0.2441745 -0.2029239 0.2352097 0.2581200 0.3154929 0.3168123 0.3272752 0.3528722 0.3900400 0.4405346 0.4587778 0.4608910 0.4632251 0.4738702 0.5740020 0.6080032 0.6461196 0.6698963 0.7522048 0.8286575 0.8813153 0.9046175 0.9165564 0.9573057 1.0048723 1.0763736 1.0989011 1.1235761 1.1330063 1.1550660 1.1804863 1.2088087 1.2379432 1.2577242 1.2886619 1.2910918 1.3236849 1.3374967 1.4404558 1.4733763 1.4806091 1.5788053 1.6548471 1.6898205 1.7614032 1.8176338 1.8502519 1.8913542 1.9425388 1.9547302 1.9879187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.42000 1135 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843135 -3.3833451 -3.3816755 -3.3807148 -3.3764694 -3.3759018 -2.0033305 -2.0032724 -2.0032093 -2.0031547 -2.0031269 -2.0030470 -2.0023135 -2.0022824 -2.0021957 -2.0021286 -1.4571401 -0.4180746 -0.3848522 -0.3551615 -0.2468468 -0.2013416 0.2377819 0.2594959 0.3132603 0.3159114 0.3261694 0.3563458 0.3861747 0.4407186 0.4595146 0.4642991 0.4679348 0.4755066 0.5746515 0.6005366 0.6479600 0.6684715 0.7542513 0.8345903 0.8745423 0.8946799 0.9230201 0.9642881 1.0160479 1.0700956 1.0939555 1.1056566 1.1416566 1.1556651 1.1856503 1.2037994 1.2452144 1.2600488 1.2858717 1.2873013 1.3114566 1.3420874 1.4299355 1.4640756 1.4857173 1.5844943 1.6709469 1.6922321 1.7518916 1.8258107 1.8402571 1.8850620 1.9240391 1.9618105 1.9963122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.42000 1136 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845514 -3.3833208 -3.3816964 -3.3804770 -3.3764928 -3.3758790 -2.0033114 -2.0032607 -2.0032041 -2.0031550 -2.0031282 -2.0030391 -2.0023076 -2.0022781 -2.0021957 -2.0021250 -1.4573045 -0.4137935 -0.3863762 -0.3575659 -0.2493951 -0.1997258 0.2388852 0.2620853 0.3107616 0.3154171 0.3253911 0.3598955 0.3826032 0.4412771 0.4598198 0.4675035 0.4718181 0.4771948 0.5764901 0.5922685 0.6496347 0.6655091 0.7561610 0.8413694 0.8653979 0.8862655 0.9367599 0.9710251 1.0225752 1.0643863 1.0883136 1.0948411 1.1354263 1.1698093 1.1902037 1.1983592 1.2512899 1.2613330 1.2752672 1.2858849 1.3033990 1.3538672 1.4186182 1.4505220 1.4940958 1.5902870 1.6874020 1.6979967 1.7426562 1.8246309 1.8394473 1.8769844 1.8948019 1.9675429 1.9857811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1051.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.72000 0.42000 1137 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847564 -3.3833006 -3.3817153 -3.3802738 -3.3765136 -3.3758587 -2.0033173 -2.0032579 -2.0032055 -2.0031616 -2.0031300 -2.0030682 -2.0023145 -2.0022717 -2.0021906 -2.0021206 -1.4574470 -0.4092510 -0.3876864 -0.3605261 -0.2516989 -0.1981870 0.2388625 0.2654773 0.3081027 0.3154060 0.3248295 0.3632855 0.3794099 0.4423102 0.4597507 0.4703749 0.4742372 0.4792152 0.5792459 0.5843728 0.6513431 0.6606537 0.7581988 0.8463745 0.8553102 0.8854653 0.9522331 0.9773177 1.0174755 1.0609386 1.0810035 1.0967492 1.1297356 1.1786320 1.1918322 1.1959020 1.2545262 1.2559228 1.2667596 1.2853158 1.3009828 1.3653187 1.4113562 1.4379192 1.4996405 1.5963314 1.6880867 1.7177564 1.7376291 1.8153720 1.8417081 1.8624709 1.8765276 1.9589802 1.9792425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.42000 1138 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849233 -3.3832837 -3.3817306 -3.3801062 -3.3765300 -3.3758426 -2.0033023 -2.0032533 -2.0032093 -2.0031535 -2.0031293 -2.0030607 -2.0023168 -2.0022590 -2.0021967 -2.0021117 -1.4575648 -0.4046308 -0.3886846 -0.3639515 -0.2536555 -0.1968243 0.2383124 0.2689624 0.3054972 0.3158463 0.3243926 0.3662513 0.3767268 0.4438586 0.4592726 0.4728201 0.4754885 0.4811744 0.5759616 0.5845472 0.6516877 0.6554823 0.7606523 0.8363980 0.8607697 0.8890584 0.9665798 0.9831219 1.0046257 1.0588802 1.0745864 1.1042680 1.1289588 1.1749442 1.1948380 1.1990207 1.2405668 1.2576180 1.2665023 1.2850443 1.3009897 1.3686985 1.4156034 1.4275172 1.5021983 1.6028483 1.6835164 1.7258203 1.7490791 1.8038094 1.8268084 1.8591358 1.8733877 1.9440131 1.9753264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.76000 0.42000 1139 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3832706 -3.3817424 -3.3799785 -3.3765425 -3.3758303 -2.0032945 -2.0032494 -2.0032021 -2.0031456 -2.0031373 -2.0030502 -2.0022970 -2.0022694 -2.0021839 -2.0021156 -1.4576553 -0.4002697 -0.3892037 -0.3676625 -0.2551856 -0.1957239 0.2376619 0.2719853 0.3031908 0.3165914 0.3240132 0.3684644 0.3747710 0.4458629 0.4583497 0.4747406 0.4762098 0.4824738 0.5701168 0.5896622 0.6451688 0.6560419 0.7635546 0.8245589 0.8691942 0.8960214 0.9741244 0.9788378 1.0047273 1.0563325 1.0694430 1.1054347 1.1385456 1.1666039 1.1981965 1.2015552 1.2272979 1.2577755 1.2670780 1.2850196 1.3022783 1.3639013 1.4150912 1.4352532 1.5014760 1.6098054 1.6783897 1.7204076 1.7666196 1.7887894 1.8182361 1.8598175 1.8790663 1.9305161 1.9659008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.78000 0.42000 1140 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851385 -3.3832619 -3.3817507 -3.3798924 -3.3765505 -3.3758223 -2.0032948 -2.0032458 -2.0031981 -2.0031622 -2.0031411 -2.0030408 -2.0022985 -2.0022869 -2.0021760 -2.0021164 -1.4577167 -0.3968519 -0.3889287 -0.3712785 -0.2562341 -0.1949520 0.2371416 0.2741944 0.3014346 0.3173818 0.3236925 0.3695465 0.3738591 0.4480947 0.4570260 0.4760619 0.4766833 0.4830501 0.5659932 0.5951580 0.6376574 0.6574318 0.7665373 0.8151481 0.8755809 0.9065233 0.9595167 0.9803210 1.0188503 1.0518818 1.0681581 1.0984181 1.1534593 1.1612939 1.1995914 1.2002749 1.2174183 1.2571801 1.2675823 1.2846260 1.3037678 1.3578907 1.4087925 1.4545792 1.4968519 1.6167169 1.6740471 1.7103880 1.7729411 1.7782964 1.8225603 1.8629690 1.8881332 1.9201998 1.9497729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1227.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.42000 1141 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851830 -3.3832581 -3.3817547 -3.3798494 -3.3765550 -3.3758184 -2.0032987 -2.0032457 -2.0031986 -2.0031695 -2.0031461 -2.0030534 -2.0023004 -2.0022874 -2.0021771 -2.0021266 -1.4577478 -0.3951929 -0.3879526 -0.3738789 -0.2567663 -0.1945546 0.2368608 0.2753604 0.3004712 0.3179005 0.3234890 0.3696812 0.3737993 0.4499402 0.4557064 0.4767402 0.4769364 0.4831884 0.5638950 0.5992428 0.6324062 0.6582496 0.7686298 0.8097195 0.8787971 0.9189184 0.9433634 0.9818825 1.0317562 1.0458766 1.0714432 1.0889368 1.1554099 1.1725709 1.1898930 1.2012564 1.2136147 1.2564362 1.2678040 1.2843489 1.3048309 1.3541989 1.4053656 1.4720950 1.4880647 1.6218776 1.6711939 1.7019037 1.7727690 1.7743171 1.8277694 1.8693286 1.8953380 1.9174519 1.9316299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.04000 0.44000 1142 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833597 -3.3826041 -3.3824284 -3.3816751 -3.3762829 -3.3760820 -2.0033228 -2.0032897 -2.0031952 -2.0031672 -2.0030540 -2.0030338 -2.0022967 -2.0022762 -2.0021828 -2.0020887 -1.4559790 -0.4338780 -0.3756724 -0.3518233 -0.2339192 -0.2066472 0.2174403 0.2528143 0.3243888 0.3280545 0.3332759 0.3408444 0.4104606 0.4323488 0.4446667 0.4462124 0.4548468 0.4643040 0.5841805 0.6143015 0.6313360 0.6663046 0.7398245 0.8257601 0.8716969 0.9097613 0.9495867 0.9736143 0.9873968 1.0656750 1.1018393 1.1387170 1.1513467 1.1817710 1.1891162 1.2172806 1.2214530 1.2461082 1.2941343 1.3011100 1.3189326 1.3780077 1.4261261 1.4917750 1.5496516 1.5876939 1.6206564 1.6860521 1.7086328 1.7653203 1.8351132 1.8984178 1.9328917 1.9621843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.06000 0.44000 1143 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833937 -3.3827768 -3.3822582 -3.3816435 -3.3762476 -3.3761150 -2.0033249 -2.0032852 -2.0031953 -2.0031642 -2.0030462 -2.0030367 -2.0022980 -2.0022830 -2.0021632 -2.0020869 -1.4557952 -0.4345091 -0.3746782 -0.3529008 -0.2326497 -0.2066401 0.2157435 0.2502769 0.3265567 0.3303425 0.3327797 0.3406392 0.4135123 0.4268293 0.4451487 0.4459953 0.4533820 0.4629609 0.5851042 0.6085073 0.6323247 0.6587129 0.7395339 0.8357882 0.8691976 0.9032327 0.9573510 0.9695901 0.9972051 1.0706766 1.1060455 1.1428590 1.1478627 1.1792726 1.1914234 1.2195897 1.2220224 1.2414799 1.2930864 1.3032889 1.3187850 1.3833537 1.4218782 1.5154863 1.5506580 1.5968927 1.6300608 1.6574437 1.7149582 1.7461733 1.8265927 1.8922184 1.9267764 1.9730605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.08000 0.44000 1144 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831234 -3.3819148 -3.3816116 -3.3762138 -3.3761487 -2.0033257 -2.0033008 -2.0031981 -2.0031653 -2.0030374 -2.0030303 -2.0022946 -2.0022900 -2.0021786 -2.0020824 -1.4556166 -0.4344854 -0.3739442 -0.3544754 -0.2315769 -0.2064227 0.2150688 0.2471335 0.3281740 0.3317479 0.3327258 0.3412399 0.4154140 0.4214692 0.4458279 0.4473650 0.4515070 0.4623419 0.5834224 0.6041726 0.6330529 0.6488517 0.7406869 0.8485011 0.8688996 0.8943223 0.9597045 0.9677855 1.0092866 1.0821194 1.1038674 1.1414138 1.1557747 1.1774776 1.1911268 1.2203972 1.2232773 1.2328065 1.2912440 1.3035195 1.3208266 1.3973401 1.4157770 1.5322068 1.5589746 1.5960227 1.6287706 1.6509537 1.7076458 1.7417574 1.8185022 1.8850363 1.9178035 1.9848260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.10000 0.44000 1145 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834626 -3.3834617 -3.3815805 -3.3815799 -3.3761814 -3.3761804 -2.0033312 -2.0033146 -2.0032032 -2.0031594 -2.0030254 -2.0030178 -2.0022926 -2.0022919 -2.0021722 -2.0020901 -1.4554459 -0.4338131 -0.3734767 -0.3565235 -0.2306807 -0.2060335 0.2154031 0.2436501 0.3277478 0.3325449 0.3341014 0.3425474 0.4155933 0.4169927 0.4469921 0.4492731 0.4500046 0.4623797 0.5785765 0.6019490 0.6325330 0.6388013 0.7431054 0.8620060 0.8703726 0.8856169 0.9503811 0.9786503 1.0209193 1.0886895 1.1037601 1.1438552 1.1630818 1.1771782 1.1882557 1.2193294 1.2202441 1.2291234 1.2888953 1.3032531 1.3262819 1.4050478 1.4187312 1.5357338 1.5652841 1.6034023 1.6100758 1.6613189 1.6991562 1.7497917 1.8092019 1.8791499 1.9110094 1.9893804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.12000 0.44000 1146 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837878 -3.3834952 -3.3815501 -3.3812589 -3.3762122 -3.3761486 -2.0033332 -2.0033160 -2.0032059 -2.0031496 -2.0030238 -2.0030180 -2.0022942 -2.0022881 -2.0021715 -2.0020901 -1.4552854 -0.4325094 -0.3732624 -0.3590218 -0.2299693 -0.2054839 0.2166384 0.2401315 0.3262107 0.3321335 0.3364734 0.3444048 0.4115391 0.4163252 0.4457088 0.4504899 0.4527722 0.4629028 0.5720609 0.5995626 0.6270264 0.6340923 0.7465214 0.8682292 0.8730720 0.8853933 0.9426565 0.9911587 1.0286710 1.0836479 1.1151998 1.1454441 1.1690325 1.1718614 1.1906429 1.2121579 1.2193932 1.2329979 1.2865487 1.3035820 1.3343734 1.3954386 1.4383526 1.5305618 1.5536424 1.5998033 1.6308608 1.6516816 1.7117876 1.7588142 1.7988739 1.8758364 1.9068627 1.9881902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 859.378 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.14000 0.44000 1147 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840946 -3.3835258 -3.3815216 -3.3809567 -3.3762411 -3.3761185 -2.0033366 -2.0033138 -2.0031997 -2.0031433 -2.0030177 -2.0030131 -2.0023008 -2.0022822 -2.0021723 -2.0020916 -1.4551371 -0.4306018 -0.3732709 -0.3619441 -0.2294719 -0.2047647 0.2185357 0.2369217 0.3243713 0.3307898 0.3389538 0.3464792 0.4073579 0.4158609 0.4433553 0.4520985 0.4568372 0.4637750 0.5653566 0.5943578 0.6211466 0.6320576 0.7507607 0.8611198 0.8795252 0.8961414 0.9384809 1.0037181 1.0296471 1.0819893 1.1231811 1.1471876 1.1598097 1.1775831 1.1992133 1.2069511 1.2183297 1.2385848 1.2844464 1.3044911 1.3439249 1.3840004 1.4574446 1.5160610 1.5380122 1.6046483 1.6306064 1.6678080 1.7294196 1.7661980 1.7897723 1.8752173 1.9052590 1.9840264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 619.257 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.16000 0.44000 1148 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843784 -3.3835541 -3.3814954 -3.3806779 -3.3762682 -3.3760912 -2.0033377 -2.0033110 -2.0031972 -2.0031426 -2.0030129 -2.0029966 -2.0023113 -2.0022863 -2.0021714 -2.0020972 -1.4550029 -0.4281295 -0.3734597 -0.3652582 -0.2292145 -0.2038716 0.2206235 0.2344932 0.3222823 0.3291434 0.3410618 0.3485497 0.4035846 0.4154272 0.4409427 0.4538323 0.4607169 0.4650774 0.5592732 0.5863560 0.6179997 0.6293792 0.7557933 0.8548938 0.8836963 0.9076965 0.9393895 1.0113723 1.0281611 1.0847182 1.1207911 1.1512449 1.1559401 1.1848245 1.2024704 1.2077901 1.2186946 1.2444539 1.2826829 1.3055341 1.3493160 1.3765238 1.4725823 1.4972974 1.5235350 1.6138965 1.6215940 1.7001199 1.7405194 1.7734675 1.7856911 1.8763729 1.9051495 1.9771653 1.9948542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.18000 0.44000 1149 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846345 -3.3835799 -3.3814722 -3.3804265 -3.3762924 -3.3760665 -2.0033309 -2.0033181 -2.0031962 -2.0031453 -2.0030217 -2.0029884 -2.0023031 -2.0022846 -2.0021720 -2.0020959 -1.4548841 -0.4251446 -0.3737840 -0.3689182 -0.2291961 -0.2028278 0.2220446 0.2336020 0.3198212 0.3277645 0.3425212 0.3505520 0.4002514 0.4152370 0.4386170 0.4555751 0.4632264 0.4673498 0.5542973 0.5777091 0.6154660 0.6261894 0.7616916 0.8511930 0.8851535 0.9172321 0.9452336 1.0087960 1.0308763 1.0879813 1.1176945 1.1479700 1.1653686 1.1914276 1.1982760 1.2092912 1.2261002 1.2497255 1.2816659 1.3064005 1.3402432 1.3830536 1.4688347 1.4941854 1.5085838 1.6088867 1.6364336 1.7245735 1.7465673 1.7835434 1.7894919 1.8776083 1.9041505 1.9639631 1.9703489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.20000 0.44000 1150 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848593 -3.3836023 -3.3814519 -3.3802073 -3.3763141 -3.3760448 -2.0033530 -2.0033157 -2.0032002 -2.0031627 -2.0030191 -2.0029716 -2.0022969 -2.0022914 -2.0021769 -2.0020831 -1.4547820 -0.4217142 -0.3742795 -0.3727809 -0.2293771 -0.2016951 0.2220850 0.2347599 0.3170070 0.3270302 0.3431627 0.3524584 0.3973603 0.4154179 0.4363827 0.4572673 0.4642934 0.4701753 0.5507158 0.5700494 0.6114639 0.6234144 0.7685414 0.8500309 0.8844217 0.9245522 0.9518178 1.0063889 1.0281688 1.0934391 1.1210592 1.1460281 1.1735499 1.1909330 1.2001616 1.2070240 1.2353853 1.2542243 1.2822670 1.3060900 1.3258707 1.3935368 1.4523734 1.4942219 1.5036412 1.6077604 1.6555313 1.7228352 1.7706601 1.7858356 1.8059528 1.8759638 1.8990807 1.9396898 1.9537085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.22000 0.44000 1151 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850478 -3.3836207 -3.3814345 -3.3800234 -3.3763318 -3.3760262 -2.0033551 -2.0033067 -2.0031985 -2.0031638 -2.0030285 -2.0029798 -2.0023136 -2.0023094 -2.0021829 -2.0020937 -1.4546973 -0.4179272 -0.3772474 -0.3744187 -0.2296870 -0.2005668 0.2212509 0.2371949 0.3140933 0.3270378 0.3429668 0.3541969 0.3949391 0.4160327 0.4342049 0.4588297 0.4647243 0.4724654 0.5485042 0.5644188 0.6052866 0.6216199 0.7763008 0.8504047 0.8831931 0.9292483 0.9547433 1.0054195 1.0244996 1.1020642 1.1292891 1.1451607 1.1768539 1.1852656 1.2038603 1.2085938 1.2397130 1.2601197 1.2840535 1.3003849 1.3184497 1.3961559 1.4397480 1.4846675 1.5115355 1.6130842 1.6721946 1.7180952 1.7868059 1.7909255 1.8242280 1.8677846 1.8925458 1.9211419 1.9425353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1162.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.64000 0.24000 0.44000 1152 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851982 -3.3836363 -3.3814210 -3.3798778 -3.3763467 -3.3760120 -2.0033770 -2.0033143 -2.0032047 -2.0031717 -2.0030410 -2.0029894 -2.0023249 -2.0023163 -2.0021916 -2.0020976 -1.4546308 -0.4139131 -0.3815330 -0.3748227 -0.2300415 -0.1995489 0.2202901 0.2398405 0.3114162 0.3277241 0.3420526 0.3556559 0.3930080 0.4170691 0.4320464 0.4601805 0.4647985 0.4738966 0.5470869 0.5617746 0.5976375 0.6204799 0.7846806 0.8503811 0.8833857 0.9306063 0.9554575 0.9937201 1.0363947 1.1098408 1.1403404 1.1452767 1.1719662 1.1802579 1.2043792 1.2143473 1.2366891 1.2669654 1.2835752 1.2972299 1.3189753 1.3874031 1.4291294 1.4849201 1.5169825 1.6247598 1.6797508 1.7222131 1.7870526 1.7912885 1.8381604 1.8574608 1.8932372 1.9131842 1.9396277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.26000 0.44000 1153 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853063 -3.3836472 -3.3814108 -3.3797708 -3.3763571 -3.3760013 -2.0033470 -2.0033264 -2.0031979 -2.0031726 -2.0030410 -2.0029771 -2.0023368 -2.0023000 -2.0021916 -2.0021071 -1.4545830 -0.4098983 -0.3857554 -0.3751185 -0.2303598 -0.1987404 0.2195327 0.2420641 0.3092763 0.3289189 0.3406497 0.3567510 0.3916086 0.4184327 0.4299455 0.4612783 0.4646606 0.4746135 0.5457765 0.5627177 0.5894044 0.6197196 0.7929775 0.8483537 0.8860494 0.9296930 0.9565284 0.9791329 1.0558358 1.1142744 1.1448683 1.1491568 1.1664776 1.1765365 1.2051439 1.2181266 1.2316853 1.2684001 1.2825549 1.3044710 1.3221838 1.3738992 1.4170797 1.4921177 1.5203033 1.6415533 1.6797983 1.7318116 1.7727750 1.7895067 1.8384712 1.8511896 1.9047424 1.9137855 1.9483453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.28000 0.44000 1154 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853722 -3.3836535 -3.3814043 -3.3797062 -3.3763634 -3.3759946 -2.0033457 -2.0033109 -2.0031894 -2.0031742 -2.0030363 -2.0029527 -2.0023333 -2.0022953 -2.0021888 -2.0021003 -1.4545542 -0.4064122 -0.3893652 -0.3753053 -0.2305781 -0.1982213 0.2190693 0.2435176 0.3078992 0.3302391 0.3391896 0.3574262 0.3907565 0.4198255 0.4281370 0.4620400 0.4644406 0.4748722 0.5447028 0.5665997 0.5814001 0.6192626 0.7997410 0.8450769 0.8897180 0.9289140 0.9576043 0.9674172 1.0766137 1.1135500 1.1388810 1.1494574 1.1707345 1.1773881 1.2007903 1.2175542 1.2313072 1.2655777 1.2851047 1.3139695 1.3259618 1.3614425 1.4064601 1.4991509 1.5218810 1.6587755 1.6827198 1.7249520 1.7651958 1.7904731 1.8275347 1.8504110 1.9128482 1.9209722 1.9658931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.30000 0.44000 1155 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836558 -3.3814025 -3.3796854 -3.3763651 -3.3759925 -2.0033721 -2.0033117 -2.0031873 -2.0031681 -2.0030578 -2.0029560 -2.0023507 -2.0023106 -2.0022034 -2.0021071 -1.4545445 -0.4048193 -0.3909998 -0.3753694 -0.2306553 -0.1980427 0.2189147 0.2440208 0.3074228 0.3308916 0.3384866 0.3576512 0.3904660 0.4205119 0.4273130 0.4623293 0.4643222 0.4749288 0.5442917 0.5706354 0.5760363 0.6191086 0.8025325 0.8433576 0.8914430 0.9288944 0.9578603 0.9628153 1.0900095 1.1076790 1.1343449 1.1500151 1.1700330 1.1862814 1.1929820 1.2170543 1.2318613 1.2640144 1.2862726 1.3190228 1.3273660 1.3556692 1.4020651 1.5019342 1.5222834 1.6645791 1.6969367 1.7050702 1.7679252 1.7904883 1.8217064 1.8499377 1.9140612 1.9265536 1.9749901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 691.224 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.44000 1156 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833306 -3.3832451 -3.3817847 -3.3816991 -3.3763510 -3.3760165 -2.0033306 -2.0032992 -2.0032012 -2.0031615 -2.0030819 -2.0030246 -2.0022939 -2.0022724 -2.0021807 -2.0021017 -1.4563503 -0.4306819 -0.3783165 -0.3512559 -0.2371850 -0.2058189 0.2235135 0.2555223 0.3207321 0.3230997 0.3317791 0.3442133 0.4024572 0.4394576 0.4474130 0.4509387 0.4568157 0.4683076 0.5797798 0.6191311 0.6342481 0.6718425 0.7436397 0.8185857 0.8819193 0.9063432 0.9418682 0.9604770 0.9824801 1.0844072 1.0889573 1.1231769 1.1680026 1.1776187 1.1783800 1.2167035 1.2184585 1.2485735 1.2940074 1.2959646 1.3193140 1.3816004 1.4311753 1.4572399 1.5390829 1.5587506 1.6279843 1.6946476 1.7412081 1.7923006 1.8665627 1.8934278 1.9171719 1.9725065 1.9931649 1.9942383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.44000 1157 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836159 -3.3832509 -3.3817767 -3.3814132 -3.3763825 -3.3759856 -2.0033250 -2.0032916 -2.0032009 -2.0031677 -2.0030929 -2.0030287 -2.0022946 -2.0022698 -2.0021838 -2.0021003 -1.4565315 -0.4281598 -0.3798644 -0.3518137 -0.2391987 -0.2049276 0.2274379 0.2558890 0.3192633 0.3206843 0.3303305 0.3469530 0.3981614 0.4393948 0.4524712 0.4541389 0.4577894 0.4704170 0.5777048 0.6159864 0.6381055 0.6709869 0.7461983 0.8213956 0.8890132 0.8975154 0.9347140 0.9555135 0.9891549 1.0787930 1.1065008 1.1163985 1.1565792 1.1719479 1.1814625 1.2157180 1.2221065 1.2505753 1.2920279 1.2947651 1.3219970 1.3705008 1.4400460 1.4506645 1.5149205 1.5645100 1.6342197 1.6921018 1.7613507 1.7965143 1.8801731 1.8874718 1.9155712 1.9719388 1.9799404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.44000 1158 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839184 -3.3832227 -3.3818028 -3.3811107 -3.3764123 -3.3759564 -2.0033247 -2.0032844 -2.0031991 -2.0031605 -2.0031096 -2.0030356 -2.0023128 -2.0022640 -2.0021957 -2.0021028 -1.4567052 -0.4250708 -0.3814771 -0.3529593 -0.2414079 -0.2037501 0.2314073 0.2561370 0.3177612 0.3183332 0.3290037 0.3501092 0.3939302 0.4390295 0.4563867 0.4575468 0.4601270 0.4723617 0.5762245 0.6107055 0.6410337 0.6693838 0.7488663 0.8267154 0.8884469 0.8970674 0.9203756 0.9597538 0.9992159 1.0720587 1.1104559 1.1261310 1.1383051 1.1644985 1.1876571 1.2124400 1.2293282 1.2535420 1.2895987 1.2938977 1.3261227 1.3533491 1.4437484 1.4543096 1.4915208 1.5712355 1.6437015 1.6926912 1.7671660 1.8045201 1.8674054 1.8964809 1.9260959 1.9619631 1.9765249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.44000 1159 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842000 -3.3831953 -3.3818282 -3.3808300 -3.3764400 -3.3759297 -2.0033334 -2.0032773 -2.0032094 -2.0031530 -2.0031190 -2.0030414 -2.0023121 -2.0022710 -2.0021892 -2.0021254 -1.4568681 -0.4214680 -0.3830837 -0.3547029 -0.2437179 -0.2023616 0.2347744 0.2569609 0.3150597 0.3170751 0.3280004 0.3535241 0.3898854 0.4388646 0.4575128 0.4610308 0.4647176 0.4740954 0.5756123 0.6037429 0.6428919 0.6674755 0.7515278 0.8331341 0.8812741 0.8966658 0.9156356 0.9663473 1.0107888 1.0661632 1.1051656 1.1170564 1.1460360 1.1576398 1.1927092 1.2081038 1.2371063 1.2569125 1.2874298 1.2918124 1.3234753 1.3448661 1.4370527 1.4661374 1.4702717 1.5777133 1.6582873 1.6951493 1.7604107 1.8166714 1.8567441 1.8935251 1.9388950 1.9446412 1.9864997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.44000 1160 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831698 -3.3818515 -3.3805778 -3.3764651 -3.3759054 -2.0033291 -2.0032723 -2.0032083 -2.0031549 -2.0031226 -2.0030442 -2.0023140 -2.0022828 -2.0021951 -2.0021262 -1.4570170 -0.4174229 -0.3846126 -0.3570383 -0.2460120 -0.2008625 0.2369101 0.2590030 0.3117705 0.3164010 0.3272870 0.3570337 0.3861063 0.4390783 0.4578645 0.4643452 0.4691413 0.4756953 0.5760710 0.5956805 0.6443184 0.6647058 0.7541453 0.8397950 0.8742953 0.8856928 0.9276347 0.9730181 1.0204523 1.0612213 1.0982581 1.1034373 1.1462755 1.1662040 1.1963058 1.2033678 1.2442219 1.2601545 1.2843796 1.2870742 1.3111439 1.3535047 1.4281085 1.4508310 1.4770548 1.5840001 1.6774697 1.6981799 1.7504551 1.8249108 1.8501068 1.8870349 1.9106895 1.9599794 1.9839497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.44000 1161 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846757 -3.3831476 -3.3818715 -3.3803568 -3.3764873 -3.3758842 -2.0033219 -2.0032626 -2.0032102 -2.0031610 -2.0031182 -2.0030418 -2.0023161 -2.0022766 -2.0021916 -2.0021252 -1.4571487 -0.4130301 -0.3859922 -0.3599343 -0.2481698 -0.1993626 0.2377229 0.2623001 0.3082232 0.3162063 0.3267188 0.3604390 0.3826833 0.4397724 0.4578529 0.4673986 0.4723997 0.4774033 0.5776720 0.5874075 0.6457779 0.6604239 0.7568670 0.8446741 0.8644748 0.8822536 0.9436113 0.9791275 1.0212967 1.0584638 1.0893388 1.1010082 1.1398179 1.1783847 1.1952312 1.2021077 1.2501391 1.2626305 1.2720121 1.2854721 1.3047591 1.3661257 1.4194560 1.4347192 1.4851824 1.5904838 1.6906938 1.7085745 1.7426190 1.8228792 1.8519152 1.8730810 1.8865488 1.9617746 1.9732021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.44000 1162 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848624 -3.3831291 -3.3818886 -3.3801711 -3.3765056 -3.3758663 -2.0033167 -2.0032601 -2.0032028 -2.0031566 -2.0031226 -2.0030621 -2.0023118 -2.0022710 -2.0021951 -2.0021245 -1.4572607 -0.4084236 -0.3871480 -0.3633217 -0.2500822 -0.1979695 0.2376873 0.2662601 0.3046228 0.3165114 0.3261702 0.3635178 0.3797177 0.4410007 0.4574743 0.4700650 0.4742374 0.4792513 0.5785192 0.5816979 0.6471414 0.6547297 0.7599769 0.8392854 0.8639670 0.8843505 0.9603619 0.9849913 1.0104759 1.0583733 1.0831971 1.1060708 1.1349010 1.1807185 1.1951670 1.2041853 1.2517118 1.2572483 1.2653883 1.2848018 1.3031726 1.3745491 1.4162054 1.4229319 1.4908878 1.5976467 1.6883040 1.7312340 1.7394388 1.8120337 1.8444443 1.8610100 1.8791906 1.9444813 1.9775829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.44000 1163 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850104 -3.3831140 -3.3819022 -3.3800229 -3.3765200 -3.3758517 -2.0033006 -2.0032541 -2.0032005 -2.0031440 -2.0031179 -2.0030548 -2.0023056 -2.0022581 -2.0021966 -2.0021145 -1.4573504 -0.4038137 -0.3879874 -0.3670680 -0.2516582 -0.1967782 0.2373157 0.2702138 0.3011869 0.3172608 0.3255641 0.3660328 0.3773446 0.4427707 0.4566677 0.4722580 0.4751544 0.4807290 0.5726593 0.5850548 0.6453134 0.6510465 0.7636926 0.8272142 0.8709794 0.8900319 0.9735519 0.9868317 1.0011789 1.0594592 1.0761363 1.1122822 1.1361239 1.1740946 1.1997740 1.2060669 1.2385483 1.2585983 1.2658368 1.2843294 1.3037390 1.3724201 1.4085899 1.4313125 1.4939053 1.6056010 1.6825860 1.7332654 1.7573111 1.7955537 1.8266710 1.8646824 1.8811639 1.9289272 1.9764800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.44000 1164 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851183 -3.3831031 -3.3819122 -3.3799161 -3.3765306 -3.3758406 -2.0032981 -2.0032495 -2.0031959 -2.0031599 -2.0031306 -2.0030334 -2.0022978 -2.0022729 -2.0021835 -2.0021120 -1.4574159 -0.3995907 -0.3883641 -0.3709134 -0.2528293 -0.1958683 0.2369149 0.2736478 0.2981764 0.3182901 0.3248771 0.3677549 0.3757256 0.4449742 0.4553921 0.4738884 0.4756389 0.4815228 0.5678729 0.5897167 0.6384862 0.6518868 0.7679633 0.8156616 0.8774051 0.8996434 0.9702175 0.9802636 1.0144373 1.0619343 1.0678808 1.1077921 1.1484313 1.1677299 1.2017802 1.2069634 1.2261740 1.2602009 1.2659548 1.2837581 1.3052538 1.3655354 1.4005331 1.4493494 1.4937692 1.6141607 1.6769385 1.7251949 1.7713686 1.7820554 1.8221282 1.8660690 1.8907000 1.9163450 1.9657804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.44000 1165 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851845 -3.3830968 -3.3819184 -3.3798520 -3.3765365 -3.3758348 -2.0033136 -2.0032464 -2.0031898 -2.0031613 -2.0031394 -2.0030401 -2.0023034 -2.0022956 -2.0021799 -2.0021239 -1.4574558 -0.3965047 -0.3881024 -0.3742686 -0.2535494 -0.1952984 0.2366334 0.2760928 0.2959765 0.3192949 0.3242013 0.3685999 0.3749264 0.4472856 0.4537545 0.4748888 0.4759063 0.4817807 0.5649506 0.5940544 0.6323065 0.6528684 0.7721139 0.8068208 0.8812534 0.9124474 0.9522784 0.9825719 1.0319307 1.0584894 1.0665576 1.0968796 1.1612687 1.1676153 1.1968587 1.2068836 1.2189482 1.2610142 1.2658411 1.2828803 1.3069703 1.3597035 1.3955058 1.4669009 1.4896933 1.6221963 1.6722092 1.7134831 1.7726335 1.7781564 1.8267389 1.8705145 1.8990497 1.9112738 1.9466089 1.9972550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.44000 1166 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852063 -3.3830959 -3.3819206 -3.3798300 -3.3765388 -3.3758329 -2.0033026 -2.0032490 -2.0032064 -2.0031623 -2.0031455 -2.0030557 -2.0023067 -2.0022929 -2.0021762 -2.0021256 -1.4574693 -0.3954034 -0.3876976 -0.3757788 -0.2537922 -0.1951046 0.2365354 0.2770119 0.2951355 0.3197567 0.3238689 0.3688095 0.3747302 0.4486230 0.4526616 0.4752285 0.4759936 0.4818144 0.5639737 0.5959912 0.6296998 0.6532382 0.7741055 0.8032185 0.8825074 0.9220015 0.9409896 0.9832249 1.0463960 1.0476777 1.0705651 1.0895539 1.1616208 1.1778888 1.1885347 1.2069115 1.2171146 1.2611425 1.2656811 1.2823986 1.3077167 1.3574449 1.3937977 1.4793547 1.4821024 1.6260373 1.6701672 1.7078288 1.7745715 1.7745960 1.8295803 1.8747004 1.8968619 1.9247674 1.9270688 1.9960659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.04000 0.46000 1167 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832095 -3.3825865 -3.3824468 -3.3818256 -3.3762491 -3.3761146 -2.0033250 -2.0032860 -2.0031977 -2.0031652 -2.0030484 -2.0030373 -2.0022970 -2.0022803 -2.0021819 -2.0020885 -1.4558822 -0.4349859 -0.3749485 -0.3516717 -0.2335541 -0.2062598 0.2154088 0.2515949 0.3262540 0.3308779 0.3331776 0.3389212 0.4146013 0.4296256 0.4428885 0.4442533 0.4544277 0.4632240 0.5894898 0.6108946 0.6292520 0.6673261 0.7372920 0.8255852 0.8665421 0.9113038 0.9508980 0.9772718 0.9875270 1.0711030 1.0989979 1.1465562 1.1483627 1.1830969 1.1909034 1.2159563 1.2226501 1.2479500 1.2948595 1.3028789 1.3165461 1.3694333 1.4243507 1.5173688 1.5466621 1.5970082 1.6275080 1.6549671 1.7090446 1.7469123 1.8288041 1.9089139 1.9354896 1.9674433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.06000 0.46000 1168 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832435 -3.3829341 -3.3821013 -3.3817937 -3.3762143 -3.3761486 -2.0033229 -2.0032921 -2.0031952 -2.0031651 -2.0030394 -2.0030316 -2.0022947 -2.0022842 -2.0021796 -2.0020833 -1.4557365 -0.4351661 -0.3742637 -0.3528017 -0.2326150 -0.2061817 0.2145917 0.2492583 0.3284373 0.3317576 0.3327114 0.3392478 0.4172212 0.4239421 0.4440680 0.4448029 0.4530588 0.4624196 0.5899455 0.6046349 0.6313490 0.6590194 0.7378533 0.8366815 0.8649409 0.9035260 0.9581481 0.9706110 0.9982646 1.0790609 1.1005803 1.1415250 1.1552666 1.1810674 1.1912987 1.2174005 1.2233118 1.2407682 1.2931063 1.3042014 1.3159535 1.3806314 1.4200366 1.5339197 1.5565611 1.5958033 1.6264579 1.6475049 1.7075340 1.7349937 1.8234097 1.9002737 1.9257225 1.9792396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.08000 0.46000 1169 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832778 -3.3832770 -3.3817621 -3.3817614 -3.3761816 -3.3761808 -2.0033361 -2.0033029 -2.0032030 -2.0031661 -2.0030323 -2.0030272 -2.0022943 -2.0022931 -2.0021746 -2.0020816 -1.4555969 -0.4346888 -0.3738467 -0.3544384 -0.2318217 -0.2059425 0.2148064 0.2464153 0.3289240 0.3318058 0.3336254 0.3403572 0.4182693 0.4188178 0.4456149 0.4468411 0.4513136 0.4623507 0.5864832 0.6015463 0.6324295 0.6491135 0.7397109 0.8504408 0.8652850 0.8938650 0.9605760 0.9675662 1.0099356 1.0868316 1.1002358 1.1435230 1.1616835 1.1799397 1.1885560 1.2189493 1.2245901 1.2291460 1.2908469 1.3034104 1.3199535 1.3978685 1.4143838 1.5359697 1.5679469 1.5975840 1.6094558 1.6581188 1.7001901 1.7413353 1.8164378 1.8911044 1.9171086 1.9852387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.10000 0.46000 1170 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836095 -3.3833104 -3.3817311 -3.3814329 -3.3762136 -3.3761483 -2.0033314 -2.0033119 -2.0032057 -2.0031551 -2.0030308 -2.0030189 -2.0022938 -2.0022877 -2.0021773 -2.0020896 -1.4554653 -0.4335665 -0.3736884 -0.3565617 -0.2311876 -0.2055429 0.2159666 0.2433495 0.3271740 0.3323767 0.3349398 0.3421724 0.4135392 0.4187652 0.4471197 0.4490742 0.4507697 0.4628328 0.5799580 0.6005572 0.6307851 0.6408254 0.7425914 0.8636919 0.8684950 0.8847784 0.9507387 0.9788651 1.0193618 1.0815419 1.1116617 1.1466889 1.1668931 1.1802651 1.1844970 1.2181370 1.2196534 1.2281384 1.2883346 1.3031694 1.3268701 1.4035752 1.4202396 1.5304766 1.5552935 1.5968744 1.6286717 1.6484332 1.7108885 1.7529656 1.8071736 1.8840491 1.9110920 1.9847756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 772.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.12000 0.46000 1171 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839268 -3.3833426 -3.3817015 -3.3811204 -3.3762437 -3.3761175 -2.0033362 -2.0033129 -2.0032054 -2.0031504 -2.0030359 -2.0030191 -2.0022943 -2.0022865 -2.0021727 -2.0020943 -1.4553434 -0.4318221 -0.3737616 -0.3591500 -0.2307502 -0.2049612 0.2178678 0.2404034 0.3251650 0.3309560 0.3373936 0.3443179 0.4089642 0.4183984 0.4459463 0.4505057 0.4545843 0.4636581 0.5728766 0.5982142 0.6252352 0.6372482 0.7462569 0.8649217 0.8759627 0.8861856 0.9427276 0.9909805 1.0236682 1.0768492 1.1227186 1.1471796 1.1670314 1.1774517 1.1909141 1.2101721 1.2191593 1.2337755 1.2859661 1.3035629 1.3356165 1.3939813 1.4390630 1.5146691 1.5397530 1.6010955 1.6286536 1.6643097 1.7266343 1.7658940 1.7965636 1.8799993 1.9077998 1.9816092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.492 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.14000 0.46000 1172 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842223 -3.3833716 -3.3816738 -3.3808293 -3.3762715 -3.3760885 -2.0033361 -2.0033104 -2.0031989 -2.0031440 -2.0030220 -2.0030113 -2.0023126 -2.0022872 -2.0021734 -2.0020973 -1.4552325 -0.4294904 -0.3740244 -0.3621764 -0.2305482 -0.2041763 0.2201251 0.2380113 0.3229572 0.3290375 0.3396316 0.3465548 0.4048149 0.4179281 0.4438263 0.4525408 0.4590140 0.4647121 0.5663324 0.5925894 0.6207533 0.6349810 0.7506143 0.8594345 0.8788595 0.9007399 0.9376085 1.0005140 1.0239050 1.0774458 1.1221393 1.1521153 1.1623809 1.1810901 1.2009229 1.2043577 1.2183925 1.2404610 1.2839526 1.3044087 1.3444993 1.3834304 1.4560510 1.4932739 1.5255140 1.6084295 1.6200579 1.6975268 1.7381981 1.7782827 1.7883299 1.8785087 1.9072337 1.9771580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.16000 0.46000 1173 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844926 -3.3833985 -3.3816489 -3.3805631 -3.3762973 -3.3760624 -2.0033299 -2.0033145 -2.0031962 -2.0031405 -2.0030265 -2.0029929 -2.0023035 -2.0022843 -2.0021671 -2.0020945 -1.4551337 -0.4266182 -0.3744268 -0.3656053 -0.2305931 -0.2031956 0.2220696 0.2367933 0.3203289 0.3273447 0.3412693 0.3488120 0.4010986 0.4176337 0.4416677 0.4546410 0.4628351 0.4661810 0.5608337 0.5846499 0.6184118 0.6320869 0.7557020 0.8541445 0.8816918 0.9146814 0.9367043 1.0015945 1.0269381 1.0803843 1.1151374 1.1576594 1.1632619 1.1866638 1.1988320 1.2079210 1.2213911 1.2469523 1.2824806 1.3052897 1.3457358 1.3798112 1.4638463 1.4783248 1.5100151 1.6039063 1.6335712 1.7256053 1.7455359 1.7818044 1.7946837 1.8780054 1.9078490 1.9697092 1.9819100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.18000 0.46000 1174 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847334 -3.3834219 -3.3816271 -3.3803275 -3.3763200 -3.3760399 -2.0033347 -2.0033107 -2.0032001 -2.0031541 -2.0030274 -2.0029795 -2.0023064 -2.0022855 -2.0021783 -2.0020864 -1.4550480 -0.4232666 -0.3749207 -0.3693831 -0.2308552 -0.2020704 0.2229267 0.2373731 0.3172016 0.3263312 0.3421374 0.3510268 0.3978176 0.4176779 0.4395526 0.4566924 0.4648710 0.4686901 0.5566978 0.5765704 0.6162286 0.6287123 0.7616273 0.8510259 0.8827186 0.9241421 0.9408417 0.9993482 1.0277695 1.0839795 1.1140050 1.1560082 1.1714324 1.1912802 1.1949299 1.2075739 1.2303948 1.2522466 1.2817547 1.3054880 1.3342514 1.3876495 1.4484453 1.4862616 1.4940835 1.6018942 1.6536032 1.7265007 1.7692275 1.7837815 1.8086986 1.8762281 1.9056329 1.9493835 1.9638617 1.9955694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.20000 0.46000 1175 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849409 -3.3834424 -3.3816078 -3.3801252 -3.3763402 -3.3760194 -2.0033513 -2.0032915 -2.0031989 -2.0031663 -2.0030306 -2.0029861 -2.0023137 -2.0022863 -2.0021837 -2.0020892 -1.4549758 -0.4195153 -0.3755229 -0.3733724 -0.2312663 -0.2008908 0.2226699 0.2395430 0.3138286 0.3261038 0.3422055 0.3530928 0.3950018 0.4181511 0.4374793 0.4585985 0.4656697 0.4713151 0.5540472 0.5698229 0.6123579 0.6258948 0.7684721 0.8497307 0.8821897 0.9294207 0.9452591 1.0022728 1.0204343 1.0909693 1.1203978 1.1549080 1.1762189 1.1855163 1.2005744 1.2061116 1.2391825 1.2564258 1.2829490 1.3029253 1.3217013 1.3938808 1.4345720 1.4807074 1.4955321 1.6056488 1.6739930 1.7182443 1.7863667 1.7927542 1.8245415 1.8706945 1.8991127 1.9272558 1.9503213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.22000 0.46000 1176 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851102 -3.3834597 -3.3815924 -3.3799605 -3.3763570 -3.3760030 -2.0033728 -2.0033089 -2.0032015 -2.0031712 -2.0030482 -2.0029983 -2.0023262 -2.0023144 -2.0021933 -2.0021090 -1.4549176 -0.4154749 -0.3780041 -0.3756550 -0.2317383 -0.1997681 0.2219483 0.2423558 0.3105818 0.3266028 0.3415427 0.3548788 0.3926837 0.4190782 0.4353937 0.4602622 0.4659862 0.4731492 0.5525260 0.5654817 0.6062635 0.6242333 0.7761631 0.8486249 0.8819992 0.9322429 0.9464112 0.9992097 1.0221890 1.0990081 1.1314633 1.1544766 1.1744079 1.1789299 1.2025474 1.2100576 1.2417247 1.2614751 1.2849695 1.2962734 1.3172368 1.3880359 1.4260645 1.4762744 1.5025691 1.6151962 1.6875430 1.7160500 1.7881493 1.7985235 1.8374872 1.8637374 1.8962039 1.9152470 1.9428510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1173.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.24000 0.46000 1177 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852392 -3.3834729 -3.3815800 -3.3798334 -3.3763695 -3.3759905 -2.0033601 -2.0033157 -2.0031988 -2.0031761 -2.0030487 -2.0029881 -2.0023344 -2.0023007 -2.0021918 -2.0021094 -1.4548738 -0.4113198 -0.3822463 -0.3761407 -0.2321820 -0.1988125 0.2212354 0.2450134 0.3078050 0.3277107 0.3402922 0.3562865 0.3909101 0.4204223 0.4332757 0.4616244 0.4660364 0.4741539 0.5512365 0.5645538 0.5988511 0.6233328 0.7843384 0.8457377 0.8841360 0.9324249 0.9474772 0.9841680 1.0403081 1.1051606 1.1436351 1.1539058 1.1667939 1.1747812 1.2034709 1.2155399 1.2375703 1.2661572 1.2822597 1.2990809 1.3181565 1.3746890 1.4158432 1.4822893 1.5076056 1.6301658 1.6870939 1.7269281 1.7821606 1.7894396 1.8411711 1.8573996 1.9076724 1.9131858 1.9449613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.26000 0.46000 1178 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853264 -3.3834814 -3.3815718 -3.3797475 -3.3763778 -3.3759818 -2.0033435 -2.0033110 -2.0031931 -2.0031739 -2.0030473 -2.0029787 -2.0023324 -2.0022988 -2.0021919 -2.0021084 -1.4548445 -0.4074009 -0.3862640 -0.3764390 -0.2325223 -0.1981188 0.2207215 0.2470228 0.3057778 0.3291848 0.3387180 0.3572463 0.3897060 0.4220213 0.4312091 0.4626097 0.4659469 0.4745568 0.5498844 0.5668457 0.5913000 0.6228248 0.7920823 0.8410199 0.8883477 0.9316088 0.9495386 0.9693921 1.0616568 1.1082700 1.1413638 1.1557179 1.1686711 1.1711292 1.2025979 1.2172132 1.2332124 1.2662460 1.2820276 1.3083394 1.3203412 1.3606389 1.4047337 1.4911267 1.5107214 1.6494405 1.6836635 1.7322605 1.7649581 1.7898554 1.8320246 1.8566435 1.9142718 1.9231521 1.9586414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.28000 0.46000 1179 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853704 -3.3834855 -3.3815677 -3.3797045 -3.3763815 -3.3759776 -2.0033570 -2.0033081 -2.0031868 -2.0031671 -2.0030638 -2.0029577 -2.0023332 -2.0023068 -2.0022026 -2.0021085 -1.4548298 -0.4046100 -0.3891071 -0.3765904 -0.2327060 -0.1977544 0.2204600 0.2480956 0.3047073 0.3304499 0.3374037 0.3577307 0.3890962 0.4233854 0.4296266 0.4631418 0.4658450 0.4746660 0.5490346 0.5702837 0.5853769 0.6225869 0.7973844 0.8369645 0.8918914 0.9315194 0.9523497 0.9583701 1.0807576 1.1062105 1.1306338 1.1598834 1.1644609 1.1821691 1.1960296 1.2161951 1.2324803 1.2647339 1.2837202 1.3174564 1.3214969 1.3501228 1.3973214 1.4968230 1.5121392 1.6668938 1.6854846 1.7144148 1.7675239 1.7889568 1.8226905 1.8568075 1.9158984 1.9342358 1.9687878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.46000 1180 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831821 -3.3830934 -3.3819379 -3.3818492 -3.3763175 -3.3760485 -2.0033285 -2.0032836 -2.0032013 -2.0031607 -2.0030745 -2.0030257 -2.0022963 -2.0022755 -2.0021796 -2.0020902 -1.4561826 -0.4326575 -0.3770550 -0.3510098 -0.2359543 -0.2057940 0.2200252 0.2540948 0.3224603 0.3263193 0.3329965 0.3415983 0.4067267 0.4388807 0.4429091 0.4480621 0.4559077 0.4666522 0.5846179 0.6200687 0.6281330 0.6736085 0.7399398 0.8167534 0.8745865 0.9124427 0.9424080 0.9696739 0.9796450 1.0833044 1.0848507 1.1342231 1.1674882 1.1826757 1.1833139 1.2150624 1.2203784 1.2473729 1.2952027 1.2977882 1.3190004 1.3773911 1.4266039 1.4702753 1.5506721 1.5612506 1.6211940 1.6976991 1.7145183 1.7852724 1.8459423 1.9106444 1.9256063 1.9722430 1.9888582 1.9988844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.46000 1181 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834736 -3.3831000 -3.3819297 -3.3815575 -3.3763507 -3.3760168 -2.0033316 -2.0032989 -2.0032030 -2.0031684 -2.0030841 -2.0030312 -2.0022960 -2.0022723 -2.0021816 -2.0021013 -1.4563323 -0.4305388 -0.3783970 -0.3515166 -0.2374739 -0.2051640 0.2235317 0.2543373 0.3209056 0.3238854 0.3317482 0.3442737 0.4023127 0.4383063 0.4483888 0.4510862 0.4564800 0.4687088 0.5818882 0.6171486 0.6326435 0.6720354 0.7423618 0.8194333 0.8806930 0.9043758 0.9386343 0.9617824 0.9852656 1.0758110 1.1019175 1.1277580 1.1645578 1.1785169 1.1854097 1.2170914 1.2181824 1.2467335 1.2931462 1.2966537 1.3214061 1.3808961 1.4276217 1.4552270 1.5343129 1.5575054 1.6257133 1.6952474 1.7425364 1.7916399 1.8645442 1.8971640 1.9222648 1.9685803 1.9847719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.46000 1182 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837859 -3.3830710 -3.3819569 -3.3812454 -3.3763811 -3.3759866 -2.0033232 -2.0032922 -2.0032031 -2.0031619 -2.0030833 -2.0030294 -2.0023159 -2.0022701 -2.0021871 -2.0021018 -1.4564779 -0.4278232 -0.3798548 -0.3526035 -0.2392065 -0.2042499 0.2274377 0.2543079 0.3195105 0.3211196 0.3305902 0.3473630 0.3979210 0.4375307 0.4534771 0.4543883 0.4577195 0.4707110 0.5794639 0.6123872 0.6361871 0.6693231 0.7450961 0.8250930 0.8882293 0.8948167 0.9276858 0.9624456 0.9945438 1.0685585 1.1211074 1.1225355 1.1488705 1.1726774 1.1931003 1.2153427 1.2218058 1.2486514 1.2905714 1.2960172 1.3258892 1.3708924 1.4358267 1.4465579 1.5086306 1.5643673 1.6332702 1.6956778 1.7642570 1.7924710 1.8835171 1.8850448 1.9209598 1.9660761 1.9730042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.46000 1183 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840798 -3.3830423 -3.3819838 -3.3809527 -3.3764100 -3.3759586 -2.0033334 -2.0032869 -2.0032107 -2.0031541 -2.0031040 -2.0030339 -2.0023204 -2.0022801 -2.0021941 -2.0021181 -1.4566166 -0.4245556 -0.3813609 -0.3542792 -0.2411008 -0.2030888 0.2312183 0.2545851 0.3177762 0.3183803 0.3297647 0.3507027 0.3936950 0.4370209 0.4555418 0.4578238 0.4615514 0.4725471 0.5776381 0.6061309 0.6382058 0.6666200 0.7480004 0.8319544 0.8864668 0.8951306 0.9158643 0.9681135 1.0058430 1.0624410 1.1167169 1.1280264 1.1430732 1.1659242 1.1987501 1.2118531 1.2284148 1.2521883 1.2882228 1.2949603 1.3298828 1.3563527 1.4388597 1.4484122 1.4841565 1.5712854 1.6456149 1.6980051 1.7674893 1.8024888 1.8722817 1.8960287 1.9268742 1.9515057 1.9752001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 623.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.66000 0.46000 1184 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843480 -3.3830160 -3.3820083 -3.3806852 -3.3764361 -3.3759329 -2.0033321 -2.0032771 -2.0032083 -2.0031530 -2.0031143 -2.0030382 -2.0023128 -2.0022712 -2.0021883 -2.0021231 -1.4567455 -0.4207955 -0.3828450 -0.3565401 -0.2430690 -0.2017552 0.2341867 0.2558872 0.3139880 0.3175211 0.3291989 0.3541513 0.3897271 0.4368977 0.4559411 0.4612090 0.4662781 0.4742050 0.5766878 0.5985716 0.6394101 0.6637498 0.7509979 0.8387158 0.8808718 0.8889514 0.9198403 0.9745962 1.0169715 1.0576139 1.1089913 1.1139890 1.1558638 1.1628937 1.2012597 1.2087280 1.2361310 1.2564824 1.2861495 1.2924616 1.3228857 1.3552428 1.4312480 1.4566916 1.4648440 1.5777540 1.6636650 1.7009659 1.7588104 1.8166282 1.8641501 1.8945303 1.9239806 1.9442697 1.9850043 1.9983644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.68000 0.46000 1185 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845868 -3.3829924 -3.3820305 -3.3804484 -3.3764596 -3.3759101 -2.0033290 -2.0032731 -2.0032084 -2.0031562 -2.0031196 -2.0030417 -2.0023143 -2.0022839 -2.0021940 -2.0021251 -1.4568620 -0.4166218 -0.3842373 -0.3593620 -0.2450040 -0.2003483 0.2358599 0.2586647 0.3098229 0.3171205 0.3287179 0.3575400 0.3860851 0.4372436 0.4559079 0.4643852 0.4702256 0.4757816 0.5768184 0.5903865 0.6405389 0.6599006 0.7541613 0.8437184 0.8751766 0.8802805 0.9347200 0.9804623 1.0228909 1.0546113 1.0973939 1.1096207 1.1503398 1.1756365 1.1987843 1.2080712 1.2432974 1.2605116 1.2823768 1.2867699 1.3114206 1.3663962 1.4226551 1.4403247 1.4714483 1.5843605 1.6843932 1.7040183 1.7498985 1.8234972 1.8613002 1.8859907 1.8982897 1.9567166 1.9681630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.46000 1186 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847914 -3.3829719 -3.3820491 -3.3802446 -3.3764798 -3.3758904 -2.0033209 -2.0032633 -2.0032072 -2.0031554 -2.0031108 -2.0030360 -2.0023135 -2.0022761 -2.0021895 -2.0021227 -1.4569634 -0.4121400 -0.3854692 -0.3626904 -0.2467962 -0.1989743 0.2364083 0.2626548 0.3054779 0.3172230 0.3281846 0.3606794 0.3828663 0.4381261 0.4555485 0.4672463 0.4728308 0.4774535 0.5780376 0.5825901 0.6417456 0.6547243 0.7577249 0.8418619 0.8704142 0.8808868 0.9522571 0.9857305 1.0170617 1.0547175 1.0929033 1.1092023 1.1443412 1.1838242 1.1955373 1.2093073 1.2490296 1.2637371 1.2691816 1.2850472 1.3065875 1.3782410 1.4135521 1.4274142 1.4794397 1.5917616 1.6925295 1.7187941 1.7449085 1.8192409 1.8606527 1.8664781 1.8858444 1.9476383 1.9678762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.46000 1187 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849593 -3.3829553 -3.3820649 -3.3800777 -3.3764964 -3.3758738 -2.0033113 -2.0032606 -2.0032062 -2.0031426 -2.0031141 -2.0030550 -2.0023196 -2.0022692 -2.0021976 -2.0021158 -1.4570474 -0.4075031 -0.3864701 -0.3664254 -0.2483480 -0.1977364 0.2363554 0.2671972 0.3011125 0.3178375 0.3275019 0.3633672 0.3801736 0.4395708 0.4548039 0.4696710 0.4741776 0.4790152 0.5751520 0.5811349 0.6421123 0.6492280 0.7619711 0.8315036 0.8745386 0.8852100 0.9686100 0.9916678 1.0029537 1.0565501 1.0889026 1.1153562 1.1398371 1.1805536 1.1990280 1.2104571 1.2482160 1.2581829 1.2658856 1.2842658 1.3055677 1.3809704 1.4024471 1.4306070 1.4854467 1.6002244 1.6876854 1.7422659 1.7442114 1.8044784 1.8367477 1.8706638 1.8844006 1.9305398 1.9749985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.74000 0.46000 1188 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850879 -3.3829421 -3.3820771 -3.3799505 -3.3765089 -3.3758613 -2.0033076 -2.0032562 -2.0031931 -2.0031564 -2.0031262 -2.0030458 -2.0022970 -2.0022794 -2.0021899 -2.0021192 -1.4571123 -0.4029617 -0.3871545 -0.3703810 -0.2495792 -0.1967238 0.2361066 0.2717284 0.2968933 0.3188905 0.3266270 0.3654166 0.3781316 0.4415526 0.4536048 0.4715782 0.4748229 0.4800317 0.5698350 0.5846438 0.6381119 0.6474250 0.7670958 0.8190501 0.8802808 0.8937309 0.9780823 0.9815392 1.0082945 1.0591962 1.0823346 1.1171360 1.1438892 1.1746331 1.2024010 1.2114763 1.2356852 1.2597491 1.2666384 1.2835977 1.3063762 1.3743870 1.3928552 1.4457833 1.4891581 1.6098091 1.6810777 1.7388254 1.7643986 1.7870391 1.8230702 1.8705668 1.8933924 1.9164225 1.9759540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.76000 0.46000 1189 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851756 -3.3829337 -3.3820848 -3.3798647 -3.3765174 -3.3758533 -2.0033164 -2.0032521 -2.0031901 -2.0031644 -2.0031309 -2.0030346 -2.0023034 -2.0022872 -2.0021930 -2.0021204 -1.4571563 -0.3989991 -0.3874023 -0.3741748 -0.2504311 -0.1960076 0.2358714 0.2758070 0.2930616 0.3202068 0.3255779 0.3667128 0.3768276 0.4439174 0.4519209 0.4728968 0.4751241 0.4804625 0.5662055 0.5885820 0.6319087 0.6480612 0.7730298 0.8075058 0.8842314 0.9061122 0.9627521 0.9815439 1.0270219 1.0623948 1.0747779 1.1071698 1.1579639 1.1711689 1.2011660 1.2116138 1.2254632 1.2620785 1.2665959 1.2822700 1.3083492 1.3663444 1.3865646 1.4624544 1.4900252 1.6200515 1.6749709 1.7270247 1.7709156 1.7823341 1.8207017 1.8725492 1.9040384 1.9072048 1.9644940 1.9925959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.46000 1190 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852194 -3.3829295 -3.3820888 -3.3798213 -3.3765213 -3.3758486 -2.0033131 -2.0032498 -2.0031889 -2.0031606 -2.0031364 -2.0030376 -2.0022986 -2.0022920 -2.0021838 -2.0021223 -1.4571787 -0.3965289 -0.3872054 -0.3768855 -0.2508658 -0.1956369 0.2357397 0.2786896 0.2903065 0.3213871 0.3245874 0.3672930 0.3762347 0.4462523 0.4499933 0.4735707 0.4752501 0.4805630 0.5644005 0.5914615 0.6276305 0.6486122 0.7785492 0.7990154 0.8862322 0.9193463 0.9463107 0.9826333 1.0451376 1.0605957 1.0714059 1.0957247 1.1678584 1.1751921 1.1934379 1.2113005 1.2212274 1.2636245 1.2665121 1.2812976 1.3102882 1.3612434 1.3834830 1.4747126 1.4879465 1.6285927 1.6704858 1.7153334 1.7736228 1.7791578 1.8244497 1.8786716 1.8943934 1.9236692 1.9442229 1.9909767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.04000 0.48000 1191 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830568 -3.3827446 -3.3822897 -3.3819785 -3.3762157 -3.3761479 -2.0033325 -2.0032968 -2.0032004 -2.0031686 -2.0030411 -2.0030393 -2.0022988 -2.0022868 -2.0021815 -2.0020838 -1.4558235 -0.4356546 -0.3745035 -0.3515796 -0.2334043 -0.2059537 0.2141494 0.2508525 0.3280683 0.3320901 0.3332841 0.3374752 0.4186657 0.4263689 0.4420361 0.4428427 0.4542138 0.4625140 0.5949923 0.6063507 0.6281392 0.6680423 0.7357346 0.8256172 0.8632493 0.9121643 0.9511723 0.9798461 0.9877796 1.0769174 1.0966984 1.1404913 1.1550445 1.1854293 1.1913768 1.2130906 1.2233028 1.2511221 1.2953681 1.3050059 1.3128854 1.3636703 1.4231060 1.5360645 1.5532648 1.5958855 1.6251569 1.6445968 1.7066460 1.7305373 1.8261213 1.9171326 1.9344430 1.9737928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.06000 0.48000 1192 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830906 -3.3830899 -3.3819467 -3.3819460 -3.3761819 -3.3761812 -2.0033356 -2.0032996 -2.0032039 -2.0031659 -2.0030352 -2.0030291 -2.0022945 -2.0022935 -2.0021759 -2.0020829 -1.4557168 -0.4353795 -0.3741402 -0.3527684 -0.2327203 -0.2058787 0.2142162 0.2487780 0.3301293 0.3303705 0.3339576 0.3384219 0.4205721 0.4208540 0.4436999 0.4443927 0.4529168 0.4623035 0.5943404 0.6006704 0.6307715 0.6593601 0.7371050 0.8371724 0.8629798 0.9034067 0.9582257 0.9711529 0.9985963 1.0836231 1.0975206 1.1408756 1.1595210 1.1832086 1.1901606 1.2154488 1.2236696 1.2407490 1.2930201 1.3045542 1.3144907 1.3797256 1.4191000 1.5366445 1.5702650 1.5919040 1.6101405 1.6556605 1.7013568 1.7326210 1.8219247 1.9053455 1.9248059 1.9808881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 820.547 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.08000 0.48000 1193 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831236 -3.3819152 -3.3816117 -3.3762146 -3.3761483 -2.0033370 -2.0033076 -2.0032028 -2.0031693 -2.0030373 -2.0030346 -2.0022954 -2.0022934 -2.0021806 -2.0020819 -1.4556164 -0.4344491 -0.3740403 -0.3544739 -0.2321737 -0.2056458 0.2152696 0.2462949 0.3280550 0.3321457 0.3339142 0.3402694 0.4154475 0.4213229 0.4458847 0.4472500 0.4513852 0.4627439 0.5876980 0.6003770 0.6316556 0.6500760 0.7395519 0.8503293 0.8654007 0.8931628 0.9603128 0.9680023 1.0088631 1.0796654 1.1073822 1.1455483 1.1630147 1.1819538 1.1866246 1.2185207 1.2238115 1.2289230 1.2904339 1.3031958 1.3206170 1.3980793 1.4139827 1.5313911 1.5560453 1.5948855 1.6268997 1.6461516 1.7095705 1.7454427 1.8152214 1.8940452 1.9175453 1.9807599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.10000 0.48000 1194 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837534 -3.3831556 -3.3818845 -3.3812899 -3.3762458 -3.3761162 -2.0033352 -2.0033018 -2.0032044 -2.0031578 -2.0030387 -2.0030290 -2.0022931 -2.0022866 -2.0021778 -2.0020950 -1.4555236 -0.4328817 -0.3741798 -0.3566789 -0.2318097 -0.2052196 0.2171389 0.2437230 0.3259562 0.3310044 0.3357773 0.3425397 0.4105621 0.4210908 0.4476160 0.4492679 0.4523100 0.4635893 0.5801433 0.6000104 0.6290726 0.6435807 0.7427887 0.8596906 0.8736642 0.8839347 0.9503736 0.9790666 1.0157972 1.0729233 1.1207886 1.1467953 1.1649932 1.1811205 1.1869346 1.2163812 1.2197451 1.2301019 1.2879099 1.3030816 1.3284516 1.4019937 1.4213966 1.5144610 1.5420776 1.5978601 1.6274284 1.6610581 1.7229892 1.7619672 1.8062181 1.8859939 1.9126877 1.9777180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.12000 0.48000 1195 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840600 -3.3831857 -3.3818562 -3.3809869 -3.3762749 -3.3760865 -2.0033344 -2.0033023 -2.0032051 -2.0031478 -2.0030383 -2.0030232 -2.0023056 -2.0022805 -2.0021766 -2.0020948 -1.4554391 -0.4307071 -0.3745192 -0.3593628 -0.2316786 -0.2045628 0.2195048 0.2414699 0.3237396 0.3288259 0.3379282 0.3449697 0.4060828 0.4205921 0.4464376 0.4511646 0.4567898 0.4646328 0.5731848 0.5970568 0.6242497 0.6405647 0.7466418 0.8615390 0.8766320 0.8904429 0.9419529 0.9893622 1.0186157 1.0706403 1.1249531 1.1483508 1.1648409 1.1802167 1.1955244 1.2085671 1.2190688 1.2367900 1.2856017 1.3035652 1.3373801 1.3925861 1.4384001 1.4914127 1.5289948 1.6027791 1.6189341 1.6945786 1.7340233 1.7766276 1.7987931 1.8813107 1.9107012 1.9737609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.14000 0.48000 1196 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843432 -3.3832144 -3.3818295 -3.3807084 -3.3763021 -3.3760593 -2.0033346 -2.0033120 -2.0032047 -2.0031500 -2.0030365 -2.0030107 -2.0023154 -2.0022869 -2.0021755 -2.0020993 -1.4553639 -0.4279676 -0.3750075 -0.3624969 -0.2318053 -0.2036654 0.2218286 0.2400775 0.3210573 0.3268076 0.3396078 0.3474909 0.4020126 0.4201933 0.4445448 0.4535552 0.4613756 0.4657822 0.5672416 0.5908418 0.6210779 0.6380694 0.7510898 0.8577837 0.8773073 0.9068758 0.9357655 0.9937581 1.0219531 1.0724529 1.1161357 1.1567046 1.1651760 1.1823202 1.2016574 1.2052971 1.2194850 1.2439717 1.2836410 1.3041694 1.3443098 1.3835084 1.4524223 1.4699926 1.5130068 1.5991260 1.6302184 1.7246394 1.7431988 1.7791261 1.8041509 1.8787821 1.9111546 1.9695661 1.9894853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.16000 0.48000 1197 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845990 -3.3832386 -3.3818053 -3.3804562 -3.3763257 -3.3760344 -2.0033293 -2.0032924 -2.0031952 -2.0031391 -2.0030364 -2.0029872 -2.0023063 -2.0022918 -2.0021713 -2.0020931 -1.4552983 -0.4247180 -0.3755895 -0.3660407 -0.2321689 -0.2025657 0.2233908 0.2401726 0.3176976 0.3255408 0.3406221 0.3500126 0.3983771 0.4200994 0.4426255 0.4559394 0.4649658 0.4673703 0.5626153 0.5830112 0.6194929 0.6348433 0.7562281 0.8534405 0.8792497 0.9221790 0.9326280 0.9925100 1.0261139 1.0753282 1.1097531 1.1591024 1.1711060 1.1871798 1.1956671 1.2083084 1.2258942 1.2506759 1.2825021 1.3047750 1.3406455 1.3839560 1.4455410 1.4693698 1.4956574 1.5969281 1.6500068 1.7302172 1.7668168 1.7791059 1.8163260 1.8764787 1.9110727 1.9584312 1.9721584 1.9904731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.18000 0.48000 1198 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848229 -3.3832607 -3.3817847 -3.3802367 -3.3763479 -3.3760123 -2.0033331 -2.0033068 -2.0031955 -2.0031486 -2.0030369 -2.0029884 -2.0023052 -2.0022832 -2.0021630 -2.0020981 -1.4552427 -0.4210305 -0.3762158 -0.3699308 -0.2327039 -0.2013506 0.2238160 0.2419444 0.3139152 0.3250979 0.3409297 0.3523949 0.3951912 0.4204178 0.4407140 0.4581807 0.4664935 0.4699885 0.5594771 0.5755395 0.6177158 0.6311769 0.7621839 0.8505211 0.8799079 0.9301765 0.9354542 0.9940035 1.0222506 1.0802242 1.1122644 1.1584162 1.1762341 1.1887251 1.1942545 1.2066843 1.2356082 1.2557868 1.2825297 1.3037804 1.3279159 1.3911993 1.4298019 1.4773631 1.4814104 1.5996025 1.6721153 1.7216135 1.7823766 1.7928496 1.8290576 1.8725473 1.9056581 1.9355251 1.9586193 1.9916765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.20000 0.48000 1199 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850122 -3.3832796 -3.3817674 -3.3800526 -3.3763664 -3.3759949 -2.0033495 -2.0033058 -2.0031996 -2.0031690 -2.0030493 -2.0029996 -2.0023147 -2.0023089 -2.0021903 -2.0021092 -1.4551972 -0.4170018 -0.3768899 -0.3740276 -0.2333185 -0.2001351 0.2234712 0.2447604 0.3101263 0.3253945 0.3405492 0.3545013 0.3924913 0.4212046 0.4387633 0.4601755 0.4670910 0.4722652 0.5577261 0.5697415 0.6140764 0.6282697 0.7690288 0.8481569 0.8799160 0.9327417 0.9389358 1.0011945 1.0125272 1.0878064 1.1218040 1.1573952 1.1757966 1.1827877 1.1994903 1.2068528 1.2426208 1.2592617 1.2842941 1.2980107 1.3185818 1.3895829 1.4214007 1.4695681 1.4878705 1.6072375 1.6924512 1.7128312 1.7861426 1.8048197 1.8382475 1.8694508 1.8994056 1.9191416 1.9476070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 799.853 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.22000 0.48000 1200 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851615 -3.3832943 -3.3817535 -3.3799061 -3.3763807 -3.3759805 -2.0033618 -2.0033049 -2.0031993 -2.0031727 -2.0030549 -2.0030004 -2.0023210 -2.0023067 -2.0021949 -2.0021103 -1.4551619 -0.4127738 -0.3788409 -0.3769232 -0.2339144 -0.1990394 0.2228949 0.2477688 0.3067021 0.3263469 0.3395567 0.3562205 0.3903338 0.4224602 0.4367387 0.4618501 0.4673452 0.4736394 0.5565529 0.5668421 0.6082296 0.6267510 0.7766562 0.8444158 0.8815465 0.9355449 0.9385891 0.9902125 1.0249093 1.0948293 1.1347687 1.1563452 1.1673695 1.1805591 1.2005069 1.2117738 1.2428508 1.2629313 1.2842345 1.2947871 1.3166040 1.3771386 1.4142419 1.4722486 1.4942157 1.6198966 1.6953443 1.7209487 1.7887315 1.7930685 1.8410244 1.8650960 1.9093239 1.9132420 1.9436737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.24000 0.48000 1201 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852693 -3.3833049 -3.3817430 -3.3797995 -3.3763909 -3.3759698 -2.0033407 -2.0032991 -2.0031933 -2.0031721 -2.0030693 -2.0029824 -2.0023310 -2.0022982 -2.0022015 -2.0021100 -1.4551366 -0.4085970 -0.3828964 -0.3775095 -0.2344056 -0.1981718 0.2223861 0.2503362 0.3039622 0.3278068 0.3380897 0.3574803 0.3887618 0.4241100 0.4346277 0.4631247 0.4674054 0.4742536 0.5550525 0.5674836 0.6014208 0.6260769 0.7845974 0.8385672 0.8857207 0.9358374 0.9400672 0.9739210 1.0460106 1.0999088 1.1418461 1.1530991 1.1644898 1.1779641 1.2012983 1.2154490 1.2372914 1.2653987 1.2808290 1.3021185 1.3176461 1.3623749 1.4037170 1.4819591 1.4987538 1.6371150 1.6889410 1.7349560 1.7698372 1.7900459 1.8354312 1.8627514 1.9130304 1.9259886 1.9521094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1368.787 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.26000 0.48000 1202 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853354 -3.3833117 -3.3817369 -3.3797350 -3.3763976 -3.3759634 -2.0033441 -2.0033082 -2.0031929 -2.0031751 -2.0030719 -2.0029855 -2.0023323 -2.0022997 -2.0022034 -2.0021106 -1.4551215 -0.4050398 -0.3864660 -0.3777861 -0.2347274 -0.1976165 0.2220602 0.2520436 0.3021821 0.3294376 0.3364670 0.3582388 0.3878062 0.4259009 0.4325936 0.4639256 0.4673679 0.4744269 0.5537369 0.5700908 0.5953696 0.6257804 0.7915684 0.8323548 0.8905856 0.9354201 0.9434613 0.9595867 1.0671476 1.1022355 1.1305438 1.1529615 1.1740795 1.1764361 1.1986857 1.2150745 1.2332352 1.2651886 1.2812690 1.3105556 1.3201457 1.3489113 1.3944522 1.4903969 1.5014505 1.6577495 1.6838912 1.7260967 1.7657807 1.7889857 1.8247524 1.8639946 1.9154474 1.9372858 1.9645219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.72000 0.28000 0.48000 1203 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853574 -3.3833138 -3.3817350 -3.3797139 -3.3763993 -3.3759613 -2.0033653 -2.0033063 -2.0031868 -2.0031695 -2.0030800 -2.0029792 -2.0023442 -2.0023173 -2.0022069 -2.0021200 -1.4551165 -0.4034551 -0.3880582 -0.3778765 -0.2348389 -0.1974254 0.2219498 0.2526415 0.3015640 0.3303237 0.3355873 0.3584911 0.3874819 0.4269264 0.4314920 0.4642031 0.4673430 0.4744519 0.5532475 0.5716870 0.5926633 0.6256966 0.7946859 0.8294006 0.8928317 0.9355820 0.9480254 0.9504547 1.0791376 1.1012538 1.1225686 1.1531005 1.1743654 1.1850624 1.1926187 1.2141087 1.2324641 1.2646966 1.2820857 1.3140836 1.3231605 1.3418030 1.3907635 1.4935998 1.5023508 1.6730518 1.6800307 1.7121506 1.7714012 1.7866585 1.8198634 1.8643811 1.9164149 1.9451736 1.9637333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.56000 0.48000 1204 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830306 -3.3829393 -3.3820926 -3.3820020 -3.3762841 -3.3760811 -2.0033284 -2.0032856 -2.0032010 -2.0031597 -2.0030625 -2.0030271 -2.0022980 -2.0022780 -2.0021770 -2.0020892 -1.4560493 -0.4342170 -0.3760155 -0.3508141 -0.2351446 -0.2056344 0.2171400 0.2529999 0.3242677 0.3292264 0.3338627 0.3390917 0.4110734 0.4383829 0.4385676 0.4454906 0.4553108 0.4651200 0.5899468 0.6206136 0.6219345 0.6753241 0.7368559 0.8154998 0.8687333 0.9168043 0.9430482 0.9777746 0.9782427 1.0814044 1.0843934 1.1440425 1.1599111 1.1865613 1.1871679 1.2135933 1.2218788 1.2512214 1.2967013 1.2993426 1.3187729 1.3638777 1.4256780 1.4926432 1.5442600 1.5823947 1.6178181 1.6840309 1.7003588 1.7718217 1.8327736 1.9266159 1.9329989 1.9728053 1.9820543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.48000 1205 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833273 -3.3829466 -3.3820850 -3.3817050 -3.3763171 -3.3760488 -2.0033278 -2.0032843 -2.0032050 -2.0031611 -2.0030690 -2.0030336 -2.0023004 -2.0022754 -2.0021799 -2.0020913 -1.4561647 -0.4325215 -0.3771115 -0.3512665 -0.2362451 -0.2051793 0.2200487 0.2530565 0.3226499 0.3270562 0.3328647 0.3416761 0.4065453 0.4371155 0.4445517 0.4482574 0.4555142 0.4670257 0.5867859 0.6170549 0.6277024 0.6733229 0.7388734 0.8180588 0.8735865 0.9096455 0.9414968 0.9693988 0.9825644 1.0743517 1.0979952 1.1384394 1.1665280 1.1828288 1.1864102 1.2156582 1.2202584 1.2462086 1.2942566 1.2984207 1.3207444 1.3762843 1.4239658 1.4694887 1.5443828 1.5622626 1.6191335 1.6981417 1.7150491 1.7871061 1.8427699 1.9124232 1.9312735 1.9656413 1.9877248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.48000 1206 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836483 -3.3829172 -3.3821130 -3.3813844 -3.3763494 -3.3760177 -2.0033301 -2.0032989 -2.0032050 -2.0031628 -2.0030752 -2.0030312 -2.0022984 -2.0022722 -2.0021806 -2.0021016 -1.4562789 -0.4302043 -0.3783705 -0.3522920 -0.2375320 -0.2044829 0.2236246 0.2527309 0.3211488 0.3243906 0.3319314 0.3446746 0.4019988 0.4359783 0.4502251 0.4514593 0.4560194 0.4689917 0.5835598 0.6127422 0.6319144 0.6695775 0.7413917 0.8240651 0.8802040 0.8994864 0.9359269 0.9656079 0.9910547 1.0664141 1.1167099 1.1331354 1.1576186 1.1788365 1.1939469 1.2177908 1.2179278 1.2444685 1.2915274 1.2978871 1.3249969 1.3813965 1.4243166 1.4527759 1.5261518 1.5605220 1.6241756 1.6985561 1.7445520 1.7897827 1.8614054 1.8980349 1.9285194 1.9598123 1.9809417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 935.736 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.62000 0.48000 1207 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839529 -3.3828874 -3.3821409 -3.3810807 -3.3763789 -3.3759883 -2.0033264 -2.0032906 -2.0032121 -2.0031527 -2.0030743 -2.0030260 -2.0023147 -2.0022658 -2.0021853 -2.0021100 -1.4563897 -0.4273030 -0.3797300 -0.3538973 -0.2389972 -0.2035438 0.2274721 0.2524858 0.3198151 0.3210253 0.3313607 0.3479178 0.3975929 0.4351666 0.4535908 0.4547692 0.4585981 0.4708847 0.5805894 0.6074308 0.6341372 0.6658698 0.7442331 0.8314363 0.8884517 0.8898866 0.9245622 0.9694249 1.0016700 1.0598830 1.1278897 1.1339127 1.1434413 1.1735736 1.2025697 1.2151788 1.2209626 1.2468314 1.2889115 1.2973856 1.3306362 1.3721948 1.4330558 1.4416023 1.5013897 1.5663499 1.6338557 1.7008909 1.7674246 1.7880661 1.8807638 1.8865064 1.9261064 1.9550296 1.9723134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.48000 1208 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842351 -3.3828596 -3.3821673 -3.3808002 -3.3764064 -3.3759612 -2.0033293 -2.0032866 -2.0032005 -2.0031525 -2.0031016 -2.0030302 -2.0023078 -2.0022756 -2.0021871 -2.0021173 -1.4564946 -0.4238683 -0.3811222 -0.3560795 -0.2405937 -0.2024010 0.2309827 0.2529778 0.3169705 0.3188214 0.3310250 0.3512810 0.3934343 0.4347346 0.4541460 0.4581545 0.4633331 0.4726204 0.5782192 0.6007487 0.6351094 0.6626104 0.7473064 0.8384840 0.8826684 0.8935428 0.9175380 0.9755539 1.0130436 1.0549523 1.1197479 1.1250873 1.1557166 1.1676260 1.2050480 1.2134028 1.2272956 1.2513134 1.2866147 1.2962173 1.3323261 1.3622112 1.4319405 1.4449936 1.4778271 1.5723905 1.6495330 1.7038670 1.7666439 1.8018479 1.8772081 1.8928595 1.9242424 1.9443052 1.9749996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1211.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.66000 0.48000 1209 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844892 -3.3828347 -3.3821910 -3.3805482 -3.3764313 -3.3759368 -2.0033276 -2.0032835 -2.0032001 -2.0031553 -2.0031060 -2.0030264 -2.0023065 -2.0022879 -2.0021911 -2.0021181 -1.4565912 -0.4199660 -0.3824777 -0.3588195 -0.2422412 -0.2011280 0.2334668 0.2548899 0.3125006 0.3181874 0.3307172 0.3546257 0.3895885 0.4347505 0.4540359 0.4614083 0.4677846 0.4742039 0.5767820 0.5930158 0.6358434 0.6590012 0.7506420 0.8436934 0.8788871 0.8865648 0.9268260 0.9811493 1.0221663 1.0518590 1.1055205 1.1204952 1.1604796 1.1718014 1.2021245 1.2129360 1.2356327 1.2563292 1.2845240 1.2929388 1.3218868 1.3674448 1.4219163 1.4507629 1.4623467 1.5786354 1.6702937 1.7060635 1.7576510 1.8167963 1.8719403 1.8931118 1.9101432 1.9417597 1.9768787 1.9894430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.48000 1210 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847120 -3.3828130 -3.3822116 -3.3803276 -3.3764531 -3.3759155 -2.0033344 -2.0032738 -2.0031983 -2.0031550 -2.0031071 -2.0030389 -2.0023130 -2.0022798 -2.0021882 -2.0021222 -1.4566775 -0.4156838 -0.3837294 -0.3620741 -0.2438426 -0.1998206 0.2346736 0.2583985 0.3077390 0.3180475 0.3302853 0.3577861 0.3861399 0.4352776 0.4536211 0.4644040 0.4711429 0.4757453 0.5765215 0.5850965 0.6367219 0.6543533 0.7544148 0.8440395 0.8785141 0.8796247 0.9435711 0.9856907 1.0224109 1.0515783 1.0989514 1.1173060 1.1542525 1.1832497 1.1974498 1.2130651 1.2430355 1.2607213 1.2804145 1.2865781 1.3119431 1.3798481 1.4107775 1.4378835 1.4690555 1.5857646 1.6907472 1.7086660 1.7516253 1.8217069 1.8687016 1.8812542 1.8927471 1.9464732 1.9581502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.48000 1211 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848990 -3.3827944 -3.3822288 -3.3801420 -3.3764714 -3.3758976 -2.0033296 -2.0032653 -2.0032001 -2.0031590 -2.0031055 -2.0030352 -2.0023242 -2.0022750 -2.0021958 -2.0021147 -1.4567512 -0.4111408 -0.3848124 -0.3657652 -0.2452996 -0.1985805 0.2349870 0.2629955 0.3028326 0.3184408 0.3296400 0.3605857 0.3831722 0.4363676 0.4528829 0.4670313 0.4731357 0.4772873 0.5770383 0.5784066 0.6372771 0.6489669 0.7588922 0.8366328 0.8798562 0.8819210 0.9612986 0.9906101 1.0110169 1.0541142 1.0991484 1.1177698 1.1483004 1.1854782 1.1977367 1.2132944 1.2480816 1.2618625 1.2697233 1.2846649 1.3083250 1.3879585 1.3982479 1.4337591 1.4770840 1.5942218 1.6928635 1.7268241 1.7505610 1.8136900 1.8478699 1.8780304 1.8878784 1.9343440 1.9631560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.48000 1212 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3827796 -3.3822432 -3.3799949 -3.3764861 -3.3758828 -2.0033176 -2.0032614 -2.0031960 -2.0031541 -2.0031189 -2.0030333 -2.0023015 -2.0022869 -2.0021878 -2.0021178 -1.4568105 -0.4065169 -0.3856605 -0.3697548 -0.2465253 -0.1975044 0.2349089 0.2680464 0.2978963 0.3193573 0.3287228 0.3628546 0.3807921 0.4380263 0.4517388 0.4691806 0.4740999 0.4785004 0.5717983 0.5800456 0.6355396 0.6450603 0.7643473 0.8248429 0.8836980 0.8896049 0.9739878 0.9924937 1.0022279 1.0575071 1.0963267 1.1232690 1.1442551 1.1809556 1.2020140 1.2136865 1.2440296 1.2584646 1.2684479 1.2842310 1.3077901 1.3834818 1.3874947 1.4444805 1.4835525 1.6042982 1.6862994 1.7458448 1.7550768 1.7951398 1.8285318 1.8745638 1.8945432 1.9216611 1.9713842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.48000 1213 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851559 -3.3827694 -3.3822531 -3.3798875 -3.3764964 -3.3758725 -2.0033106 -2.0032582 -2.0031894 -2.0031619 -2.0031202 -2.0030328 -2.0023009 -2.0022824 -2.0021894 -2.0021156 -1.4568540 -0.4021284 -0.3861944 -0.3737825 -0.2474497 -0.1966734 0.2347358 0.2731410 0.2930083 0.3207073 0.3275202 0.3644692 0.3790897 0.4401916 0.4501151 0.4707891 0.4745368 0.4791403 0.5675444 0.5832074 0.6303941 0.6444079 0.7709856 0.8122888 0.8873705 0.9010770 0.9737943 0.9788911 1.0201534 1.0612134 1.0901752 1.1182309 1.1524227 1.1775241 1.2030914 1.2139844 1.2327385 1.2603058 1.2696214 1.2832777 1.3092869 1.3717982 1.3818559 1.4600680 1.4882085 1.6159360 1.6792322 1.7413662 1.7665495 1.7846839 1.8174844 1.8734768 1.9008956 1.9157483 1.9751908 1.9906446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.76000 0.48000 1214 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852218 -3.3827632 -3.3822594 -3.3798236 -3.3765024 -3.3758667 -2.0033328 -2.0032566 -2.0031955 -2.0031601 -2.0031310 -2.0030379 -2.0023081 -2.0023059 -2.0021942 -2.0021259 -1.4568805 -0.3986245 -0.3863264 -0.3772674 -0.2480236 -0.1961494 0.2346007 0.2780630 0.2882391 0.3223096 0.3260845 0.3653935 0.3780941 0.4426978 0.4480204 0.4717740 0.4747096 0.4793506 0.5650110 0.5862874 0.6252892 0.6447663 0.7788230 0.8005041 0.8899583 0.9144998 0.9557148 0.9801820 1.0403487 1.0647788 1.0823948 1.1056521 1.1671659 1.1762807 1.1985094 1.2131820 1.2255186 1.2618071 1.2712883 1.2811279 1.3117599 1.3629796 1.3779556 1.4723030 1.4909129 1.6278669 1.6726368 1.7256388 1.7709984 1.7849176 1.8158169 1.8774682 1.8952078 1.9253682 1.9634870 1.9855506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.48000 1215 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852430 -3.3827609 -3.3822609 -3.3798014 -3.3765048 -3.3758649 -2.0033181 -2.0032570 -2.0031850 -2.0031666 -2.0031271 -2.0030312 -2.0022999 -2.0022933 -2.0022135 -2.0021266 -1.4568895 -0.3971866 -0.3862276 -0.3788430 -0.2482181 -0.1959703 0.2345538 0.2817414 0.2846142 0.3235164 0.3249510 0.3656870 0.3777809 0.4448151 0.4460546 0.4721133 0.4747534 0.4793839 0.5641811 0.5876611 0.6231525 0.6449632 0.7854541 0.7925000 0.8908886 0.9237751 0.9448364 0.9804804 1.0523947 1.0667832 1.0757953 1.0991759 1.1741735 1.1792988 1.1919224 1.2127620 1.2240224 1.2622045 1.2722247 1.2799513 1.3132048 1.3596406 1.3766105 1.4769790 1.4917402 1.6345235 1.6690830 1.7178797 1.7746238 1.7820003 1.8175714 1.8846559 1.8871773 1.9378379 1.9484218 1.9858879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.04000 0.50000 1216 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3829022 -3.3829014 -3.3821333 -3.3821325 -3.3761821 -3.3761818 -2.0033346 -2.0033000 -2.0032049 -2.0031672 -2.0030371 -2.0030322 -2.0022938 -2.0022922 -2.0021934 -2.0020854 -1.4558038 -0.4358780 -0.3743533 -0.3515488 -0.2333661 -0.2058389 0.2137229 0.2506034 0.3291768 0.3313438 0.3342216 0.3367557 0.4221126 0.4231769 0.4419860 0.4421449 0.4541453 0.4622707 0.5993145 0.6023120 0.6277977 0.6682944 0.7352118 0.8256577 0.8621109 0.9124438 0.9511895 0.9807363 0.9878939 1.0797569 1.0956843 1.1376745 1.1577108 1.1867119 1.1914153 1.2117238 1.2236416 1.2525689 1.2955606 1.3072971 1.3097074 1.3617311 1.4228248 1.5377145 1.5719938 1.5871063 1.6115489 1.6539012 1.7027437 1.7246725 1.8253716 1.9208675 1.9329771 1.9770512 1.9988411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 634.054 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.06000 0.50000 1217 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832436 -3.3829348 -3.3821013 -3.3817937 -3.3762153 -3.3761479 -2.0033359 -2.0032986 -2.0032035 -2.0031671 -2.0030393 -2.0030374 -2.0022946 -2.0022926 -2.0021812 -2.0020833 -1.4557364 -0.4351477 -0.3743131 -0.3528013 -0.2329155 -0.2057850 0.2146410 0.2488389 0.3284514 0.3318131 0.3334587 0.3387261 0.4171955 0.4239110 0.4440763 0.4447936 0.4529446 0.4626330 0.5938254 0.6011284 0.6305928 0.6596737 0.7372995 0.8368540 0.8637667 0.9029023 0.9580825 0.9709351 0.9979816 1.0781564 1.1021838 1.1431168 1.1588267 1.1832030 1.1898170 1.2157717 1.2233434 1.2403988 1.2928133 1.3040316 1.3156596 1.3803571 1.4189982 1.5333336 1.5554997 1.5945723 1.6257394 1.6449158 1.7081274 1.7376372 1.8216573 1.9054054 1.9258882 1.9767706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.08000 0.50000 1218 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835752 -3.3829672 -3.3820706 -3.3814648 -3.3762474 -3.3761156 -2.0033286 -2.0033008 -2.0032008 -2.0031682 -2.0030450 -2.0030360 -2.0022979 -2.0022889 -2.0021809 -2.0020867 -1.4556749 -0.4337684 -0.3745197 -0.3545810 -0.2326368 -0.2055295 0.2164419 0.2467740 0.3265097 0.3310964 0.3342088 0.3411320 0.4120893 0.4238940 0.4466972 0.4483855 0.4518266 0.4634951 0.5861941 0.6015093 0.6309740 0.6515192 0.7402283 0.8481692 0.8692444 0.8922640 0.9584308 0.9691038 1.0065760 1.0705639 1.1159677 1.1466790 1.1594177 1.1810623 1.1887154 1.2195399 1.2215116 1.2315316 1.2901515 1.3029462 1.3227431 1.3976788 1.4151412 1.5149779 1.5443602 1.5957170 1.6269145 1.6583288 1.7185598 1.7568610 1.8155382 1.8929076 1.9199761 1.9732278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 824.152 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.10000 0.50000 1219 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838919 -3.3829978 -3.3820412 -3.3811514 -3.3762778 -3.3760852 -2.0033352 -2.0033092 -2.0032085 -2.0031602 -2.0030454 -2.0030286 -2.0022964 -2.0022850 -2.0021790 -2.0020954 -1.4556196 -0.4317654 -0.3749363 -0.3568731 -0.2325917 -0.2050178 0.2188590 0.2447827 0.3244455 0.3286203 0.3360889 0.3437434 0.4073408 0.4233892 0.4484279 0.4499689 0.4544043 0.4646007 0.5791505 0.6002030 0.6279873 0.6465371 0.7437473 0.8557874 0.8795993 0.8835960 0.9484446 0.9788590 1.0120413 1.0654809 1.1266179 1.1446385 1.1593585 1.1816567 1.1925436 1.2146448 1.2200795 1.2343591 1.2876046 1.3028198 1.3308758 1.3994583 1.4229373 1.4906107 1.5336459 1.5972469 1.6183984 1.6917144 1.7283082 1.7741804 1.8099178 1.8846356 1.9162369 1.9688487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.12000 0.50000 1220 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841872 -3.3830263 -3.3820133 -3.3808601 -3.3763058 -3.3760565 -2.0033298 -2.0032948 -2.0032038 -2.0031481 -2.0030488 -2.0030184 -2.0023139 -2.0022817 -2.0021787 -2.0021017 -1.4555710 -0.4291758 -0.3755126 -0.3596565 -0.2328180 -0.2042215 0.2214492 0.2433562 0.3219097 0.3262093 0.3376718 0.3464879 0.4029761 0.4228915 0.4471669 0.4524181 0.4592403 0.4657783 0.5730353 0.5959928 0.6242410 0.6438475 0.7477516 0.8584040 0.8761334 0.8966690 0.9394291 0.9857566 1.0163255 1.0650917 1.1198086 1.1515698 1.1607154 1.1817776 1.2017720 1.2079197 1.2194796 1.2414469 1.2853999 1.3032969 1.3391922 1.3903682 1.4375342 1.4677429 1.5176220 1.5943745 1.6270778 1.7224237 1.7385587 1.7787106 1.8141813 1.8797646 1.9154060 1.9647815 1.9956146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.14000 0.50000 1221 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844564 -3.3830525 -3.3819872 -3.3805929 -3.3763311 -3.3760301 -2.0033208 -2.0032883 -2.0031976 -2.0031335 -2.0030345 -2.0029984 -2.0023037 -2.0022758 -2.0021708 -2.0020939 -1.4555291 -0.4260492 -0.3761916 -0.3628993 -0.2333044 -0.2031650 0.2235793 0.2430934 0.3184413 0.3246791 0.3387533 0.3492718 0.3990225 0.4226535 0.4455112 0.4550876 0.4638142 0.4669449 0.5681190 0.5891136 0.6222461 0.6410873 0.7522829 0.8561402 0.8756209 0.9131795 0.9325126 0.9867469 1.0222722 1.0672488 1.1090655 1.1551274 1.1693732 1.1824895 1.2014066 1.2087124 1.2227790 1.2490157 1.2838907 1.3038713 1.3424829 1.3841098 1.4431753 1.4548481 1.4988140 1.5926324 1.6455960 1.7320378 1.7626048 1.7764038 1.8258179 1.8765724 1.9154600 1.9608853 1.9770957 1.9967120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.16000 0.50000 1222 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846967 -3.3830763 -3.3819646 -3.3803576 -3.3763548 -3.3760071 -2.0033340 -2.0033070 -2.0031951 -2.0031469 -2.0030499 -2.0029944 -2.0023094 -2.0022918 -2.0021742 -2.0021085 -1.4554939 -0.4224509 -0.3769159 -0.3665551 -0.2339879 -0.2019295 0.2246991 0.2444140 0.3143345 0.3240460 0.3392438 0.3519473 0.3954906 0.4228051 0.4438099 0.4576385 0.4670123 0.4685990 0.5646010 0.5814198 0.6213466 0.6374412 0.7574731 0.8524772 0.8768155 0.9249390 0.9313547 0.9868345 1.0235678 1.0704807 1.1059703 1.1547586 1.1763676 1.1862774 1.1957152 1.2082948 1.2314013 1.2552206 1.2828937 1.3034217 1.3340255 1.3880001 1.4271396 1.4638787 1.4806581 1.5946741 1.6677768 1.7261206 1.7761497 1.7917603 1.8368812 1.8734635 1.9111127 1.9442748 1.9663158 1.9844492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.18000 0.50000 1223 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849033 -3.3830967 -3.3819454 -3.3801551 -3.3763747 -3.3759869 -2.0033414 -2.0033036 -2.0031993 -2.0031503 -2.0030536 -2.0029976 -2.0023215 -2.0022830 -2.0021728 -2.0021006 -1.4554652 -0.4184664 -0.3776351 -0.3705472 -0.2347715 -0.2006326 0.2248518 0.2470653 0.3100813 0.3241453 0.3391365 0.3543677 0.3924343 0.4234281 0.4420669 0.4599590 0.4680429 0.4712089 0.5625532 0.5745728 0.6200276 0.6334054 0.7634724 0.8489683 0.8774308 0.9255255 0.9389618 0.9930437 1.0145001 1.0767699 1.1125180 1.1537983 1.1755578 1.1901885 1.1946301 1.2067056 1.2401374 1.2597001 1.2836174 1.2997804 1.3222764 1.3915454 1.4158427 1.4648002 1.4748160 1.6009615 1.6911399 1.7152665 1.7814768 1.8084082 1.8423796 1.8736719 1.9028668 1.9247359 1.9534494 1.9941722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.20000 0.50000 1224 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850728 -3.3831133 -3.3819298 -3.3799897 -3.3763911 -3.3759706 -2.0033588 -2.0033027 -2.0032015 -2.0031568 -2.0030612 -2.0030039 -2.0023213 -2.0023090 -2.0021730 -2.0021086 -1.4554426 -0.4142157 -0.3783416 -0.3747257 -0.2355484 -0.1994045 0.2245103 0.2502927 0.3060543 0.3249019 0.3384419 0.3564090 0.3898986 0.4245464 0.4402217 0.4619582 0.4685091 0.4730427 0.5614967 0.5698633 0.6167163 0.6304098 0.7703434 0.8443640 0.8787678 0.9271027 0.9415410 0.9964068 1.0106264 1.0840327 1.1246818 1.1523273 1.1685207 1.1893215 1.1968722 1.2088770 1.2448030 1.2620998 1.2857900 1.2924448 1.3170521 1.3814644 1.4115089 1.4625633 1.4816334 1.6114402 1.7031955 1.7146733 1.7864005 1.8035877 1.8401253 1.8734350 1.9093368 1.9142544 1.9445686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.22000 0.50000 1225 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3831257 -3.3819176 -3.3798616 -3.3764037 -3.3759586 -2.0033333 -2.0032966 -2.0031958 -2.0031697 -2.0030767 -2.0029929 -2.0023137 -2.0022966 -2.0022019 -2.0021100 -1.4554260 -0.4098901 -0.3797591 -0.3781423 -0.2362215 -0.1983658 0.2240680 0.2533735 0.3025875 0.3262303 0.3372216 0.3579818 0.3879546 0.4261359 0.4382147 0.4635545 0.4687434 0.4739640 0.5600458 0.5687431 0.6112778 0.6290745 0.7779366 0.8376163 0.8825034 0.9299430 0.9412080 0.9798829 1.0302851 1.0901494 1.1359517 1.1504469 1.1603911 1.1884407 1.1977432 1.2128675 1.2421050 1.2641006 1.2812462 1.2962087 1.3167131 1.3666803 1.4028506 1.4714121 1.4872435 1.6260689 1.6943775 1.7337519 1.7789785 1.7904909 1.8367581 1.8690753 1.9110824 1.9295552 1.9447497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.24000 0.50000 1226 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852890 -3.3831343 -3.3819091 -3.3797766 -3.3764120 -3.3759502 -2.0033391 -2.0032951 -2.0031929 -2.0031735 -2.0030779 -2.0029876 -2.0023280 -2.0022985 -2.0022041 -2.0021114 -1.4554151 -0.4058692 -0.3833773 -0.3789002 -0.2367141 -0.1976154 0.2237177 0.2557633 0.3000087 0.3279510 0.3356156 0.3590388 0.3866345 0.4280779 0.4360762 0.4646603 0.4688311 0.4742511 0.5582323 0.5705123 0.6054556 0.6286273 0.7856200 0.8297423 0.8878941 0.9336486 0.9405527 0.9635833 1.0520724 1.0946754 1.1323867 1.1452254 1.1671849 1.1871066 1.1975555 1.2142212 1.2355834 1.2653094 1.2794766 1.3031744 1.3192955 1.3520947 1.3928061 1.4822415 1.4910420 1.6445699 1.6871508 1.7375651 1.7639660 1.7906417 1.8268565 1.8706527 1.9121209 1.9389096 1.9603870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.26000 0.50000 1227 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853328 -3.3831386 -3.3819051 -3.3797337 -3.3764158 -3.3759457 -2.0033414 -2.0032947 -2.0031871 -2.0031674 -2.0030842 -2.0029957 -2.0023284 -2.0023104 -2.0022063 -2.0021134 -1.4554097 -0.4030695 -0.3861280 -0.3791318 -0.2369734 -0.1972226 0.2235334 0.2570705 0.2986203 0.3295706 0.3340697 0.3595629 0.3859682 0.4299744 0.4341055 0.4652308 0.4688542 0.4742788 0.5571558 0.5725479 0.6014577 0.6284988 0.7914288 0.8235836 0.8921100 0.9385724 0.9406644 0.9503720 1.0699816 1.0973969 1.1188768 1.1435460 1.1804119 1.1860943 1.1937765 1.2122691 1.2322761 1.2653151 1.2802820 1.3072448 1.3257433 1.3394321 1.3864887 1.4889582 1.4928968 1.6649569 1.6801458 1.7190737 1.7731127 1.7871253 1.8187602 1.8724177 1.9139649 1.9492421 1.9622919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.50000 1228 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828758 -3.3827843 -3.3822488 -3.3821562 -3.3762496 -3.3761137 -2.0033155 -2.0032735 -2.0031900 -2.0031650 -2.0030665 -2.0030387 -2.0022900 -2.0022758 -2.0021764 -2.0020886 -1.4559525 -0.4353467 -0.3752317 -0.3506722 -0.2346038 -0.2055048 0.2149945 0.2523001 0.3260671 0.3316085 0.3342898 0.3367944 0.4154829 0.4338564 0.4385859 0.4432877 0.4550069 0.4638320 0.5952873 0.6160426 0.6209523 0.6766157 0.7346371 0.8148014 0.8645968 0.9196451 0.9437455 0.9769325 0.9848540 1.0787070 1.0878028 1.1478519 1.1533300 1.1895570 1.1898388 1.2104654 1.2227060 1.2585917 1.2988574 1.3005395 1.3184943 1.3494964 1.4253820 1.5202468 1.5402782 1.5951542 1.6235505 1.6528926 1.7024832 1.7516419 1.8273562 1.9383364 1.9400815 1.9734395 1.9750214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 919.463 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.56000 0.50000 1229 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827909 -3.3822409 -3.3818556 -3.3762834 -3.3760811 -2.0033220 -2.0032842 -2.0031972 -2.0031567 -2.0030570 -2.0030348 -2.0022954 -2.0022761 -2.0021769 -2.0020900 -1.4560315 -0.4340890 -0.3760476 -0.3510676 -0.2353797 -0.2051221 0.2171732 0.2521297 0.3244740 0.3299155 0.3335669 0.3392283 0.4108474 0.4353272 0.4415409 0.4457439 0.4548859 0.4654661 0.5921308 0.6147909 0.6245167 0.6744987 0.7360541 0.8172638 0.8679849 0.9134574 0.9434052 0.9770463 0.9809647 1.0746302 1.0951605 1.1472989 1.1608188 1.1860767 1.1882106 1.2137163 1.2218086 1.2506870 1.2955734 1.3001741 1.3195951 1.3640690 1.4237247 1.4926149 1.5413247 1.5809330 1.6161310 1.6839120 1.7011009 1.7751103 1.8290361 1.9244237 1.9408837 1.9625521 1.9878387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.50000 1230 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835061 -3.3827611 -3.3822700 -3.3815280 -3.3763158 -3.3760492 -2.0033227 -2.0032817 -2.0031970 -2.0031584 -2.0030673 -2.0030324 -2.0022942 -2.0022737 -2.0021791 -2.0020901 -1.4561116 -0.4321909 -0.3770672 -0.3520301 -0.2362914 -0.2045604 0.2202133 0.2514939 0.3228878 0.3276102 0.3329143 0.3421021 0.4061352 0.4342621 0.4471081 0.4487593 0.4548518 0.4673070 0.5883353 0.6113403 0.6287699 0.6699362 0.7381584 0.8236608 0.8732297 0.9030440 0.9429351 0.9696815 0.9888207 1.0661856 1.1120727 1.1431359 1.1624489 1.1827476 1.1905722 1.2172124 1.2197930 1.2434441 1.2924460 1.2996208 1.3232692 1.3792744 1.4207655 1.4686891 1.5365618 1.5661729 1.6172070 1.7007756 1.7167698 1.7880876 1.8385167 1.9099652 1.9387299 1.9540727 1.9882984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.60000 0.50000 1231 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838202 -3.3827306 -3.3822995 -3.3812146 -3.3763469 -3.3760188 -2.0033260 -2.0032775 -2.0032034 -2.0031532 -2.0030674 -2.0030272 -2.0022924 -2.0022682 -2.0021793 -2.0020973 -1.4561911 -0.4296823 -0.3782360 -0.3535633 -0.2373590 -0.2037959 0.2238333 0.2507619 0.3213848 0.3244330 0.3326936 0.3452114 0.4015500 0.4332652 0.4514642 0.4520417 0.4560904 0.4691736 0.5842723 0.6073294 0.6310318 0.6651509 0.7407214 0.8316676 0.8808817 0.8924190 0.9355663 0.9702576 0.9986009 1.0589662 1.1300811 1.1387123 1.1513957 1.1791893 1.2004672 1.2170454 1.2188584 1.2418050 1.2895061 1.2992420 1.3291495 1.3835875 1.4225135 1.4501589 1.5178149 1.5651320 1.6236613 1.7034157 1.7473514 1.7869551 1.8570215 1.8980189 1.9346039 1.9491935 1.9798869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.50000 1232 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841148 -3.3827023 -3.3823271 -3.3809217 -3.3763757 -3.3759905 -2.0033192 -2.0032891 -2.0032014 -2.0031509 -2.0030717 -2.0030208 -2.0023025 -2.0022736 -2.0021791 -2.0021118 -1.4562682 -0.4266057 -0.3794903 -0.3556642 -0.2385746 -0.2028329 0.2275588 0.2504779 0.3197647 0.3208527 0.3326792 0.3484636 0.3972018 0.4325835 0.4525368 0.4552642 0.4603949 0.4709516 0.5804706 0.6020174 0.6316674 0.6612486 0.7436402 0.8391623 0.8836710 0.8904205 0.9250796 0.9757674 1.0093955 1.0538117 1.1301170 1.1353440 1.1519212 1.1746953 1.2074606 1.2169899 1.2191543 1.2454030 1.2869762 1.2986904 1.3349978 1.3745730 1.4329651 1.4364220 1.4947950 1.5691747 1.6362472 1.7066292 1.7705046 1.7838715 1.8746278 1.8888921 1.9294853 1.9462317 1.9715173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.50000 1233 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843840 -3.3826762 -3.3823526 -3.3806548 -3.3764017 -3.3759648 -2.0033234 -2.0032865 -2.0031993 -2.0031453 -2.0030844 -2.0030246 -2.0023076 -2.0022713 -2.0021799 -2.0021153 -1.4563410 -0.4230174 -0.3807624 -0.3583169 -0.2398951 -0.2017117 0.2306924 0.2513537 0.3157469 0.3194819 0.3326267 0.3517361 0.3931664 0.4323048 0.4523216 0.4585286 0.4651704 0.4725841 0.5774133 0.5951826 0.6318830 0.6576758 0.7469225 0.8445552 0.8786513 0.8945503 0.9229613 0.9811785 1.0197754 1.0508482 1.1146140 1.1315649 1.1672277 1.1694970 1.2049514 1.2161394 1.2276740 1.2509664 1.2847804 1.2973597 1.3323846 1.3709488 1.4236626 1.4454238 1.4734109 1.5742578 1.6549667 1.7091107 1.7654108 1.8025381 1.8818817 1.8863210 1.9182728 1.9414263 1.9747150 1.9882753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.66000 0.50000 1234 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846232 -3.3826530 -3.3823751 -3.3804181 -3.3764251 -3.3759418 -2.0033268 -2.0032840 -2.0031991 -2.0031480 -2.0030905 -2.0030306 -2.0023085 -2.0022829 -2.0021865 -2.0021164 -1.4564076 -0.4189913 -0.3819851 -0.3614864 -0.2412478 -0.2005047 0.2326200 0.2539476 0.3108881 0.3190400 0.3323803 0.3548850 0.3895056 0.4324984 0.4517891 0.4616093 0.4691611 0.4740852 0.5754887 0.5875427 0.6323249 0.6534730 0.7507007 0.8460226 0.8774785 0.8898157 0.9354877 0.9850790 1.0252011 1.0501847 1.1043124 1.1280005 1.1638307 1.1804035 1.2001293 1.2147242 1.2368207 1.2563745 1.2830035 1.2932810 1.3204264 1.3804538 1.4109659 1.4494733 1.4625578 1.5804655 1.6776495 1.7091629 1.7583121 1.8169006 1.8765963 1.8890276 1.9015051 1.9351811 1.9642799 1.9893247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 653.749 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.68000 0.50000 1235 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3826329 -3.3823944 -3.3802152 -3.3764455 -3.3759220 -2.0033287 -2.0032781 -2.0031983 -2.0031622 -2.0031062 -2.0030310 -2.0023114 -2.0022830 -2.0021867 -2.0021205 -1.4564663 -0.4146241 -0.3830945 -0.3651108 -0.2425456 -0.1993033 0.2333832 0.2580955 0.3057776 0.3191550 0.3318522 0.3577500 0.3862974 0.4332242 0.4509910 0.4643793 0.4718957 0.4755470 0.5749353 0.5801494 0.6326676 0.6485039 0.7551983 0.8415303 0.8793444 0.8878565 0.9528938 0.9885625 1.0192072 1.0528345 1.1038283 1.1250260 1.1580315 1.1882161 1.1968446 1.2137419 1.2440923 1.2598065 1.2793777 1.2861776 1.3123523 1.3910124 1.3982310 1.4413375 1.4699853 1.5883270 1.6955987 1.7118555 1.7562857 1.8188028 1.8591652 1.8851224 1.8938048 1.9327357 1.9529264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 772.006 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.50000 1236 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849961 -3.3826162 -3.3824102 -3.3800483 -3.3764617 -3.3759054 -2.0033190 -2.0032628 -2.0031959 -2.0031518 -2.0031042 -2.0030223 -2.0023149 -2.0022739 -2.0021899 -2.0021104 -1.4565154 -0.4100540 -0.3840299 -0.3690839 -0.2437010 -0.1982027 0.2334996 0.2631208 0.3005684 0.3198332 0.3309939 0.3601784 0.3836275 0.4345177 0.4498608 0.4667393 0.4733649 0.4768770 0.5736836 0.5759672 0.6316039 0.6440351 0.7606722 0.8317816 0.8835208 0.8917129 0.9677510 0.9957904 1.0043218 1.0571958 1.1070864 1.1261250 1.1512031 1.1863533 1.2006668 1.2135222 1.2469353 1.2588533 1.2728298 1.2847974 1.3097994 1.3831961 1.3943317 1.4455578 1.4781157 1.5982722 1.6921065 1.7326283 1.7585478 1.8060185 1.8371050 1.8769197 1.8974820 1.9275342 1.9578571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.50000 1237 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851257 -3.3826036 -3.3824220 -3.3799208 -3.3764740 -3.3758931 -2.0033126 -2.0032593 -2.0031901 -2.0031579 -2.0031088 -2.0030017 -2.0023015 -2.0022835 -2.0021846 -2.0021119 -1.4565535 -0.4055020 -0.3847299 -0.3732185 -0.2446373 -0.1972915 0.2333882 0.2684370 0.2953688 0.3210332 0.3297854 0.3620408 0.3815824 0.4363633 0.4483116 0.4685997 0.4740474 0.4777376 0.5688690 0.5781095 0.6276028 0.6420394 0.7673388 0.8197286 0.8887766 0.8996225 0.9741489 0.9855911 1.0126545 1.0616970 1.1045519 1.1279861 1.1492754 1.1833659 1.2032309 1.2138950 1.2395015 1.2589451 1.2722954 1.2850505 1.3101642 1.3705303 1.3879926 1.4595476 1.4851003 1.6103797 1.6844619 1.7498998 1.7606390 1.7878344 1.8214749 1.8720167 1.9006965 1.9247366 1.9681984 1.9965661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.50000 1238 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852133 -3.3825959 -3.3824307 -3.3798358 -3.3764830 -3.3758858 -2.0033300 -2.0032635 -2.0032007 -2.0031764 -2.0031191 -2.0030334 -2.0023128 -2.0022997 -2.0022137 -2.0021219 -1.4565796 -0.4013953 -0.3851194 -0.3771403 -0.2452952 -0.1966421 0.2332550 0.2736763 0.2902899 0.3226482 0.3282446 0.3632612 0.3802184 0.4386633 0.4462939 0.4698731 0.4743231 0.4781005 0.5656595 0.5809379 0.6222725 0.6418256 0.7753253 0.8073635 0.8929338 0.9108827 0.9663022 0.9764114 1.0336902 1.0659367 1.0977191 1.1171541 1.1610357 1.1819086 1.2017734 1.2127628 1.2303661 1.2603820 1.2739909 1.2834466 1.3125062 1.3596661 1.3816758 1.4722524 1.4911174 1.6240092 1.6768685 1.7388991 1.7662453 1.7879389 1.8107948 1.8721453 1.8984817 1.9297948 1.9769387 1.9810860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.50000 1239 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852569 -3.3825915 -3.3824350 -3.3797928 -3.3764868 -3.3758817 -2.0033398 -2.0032645 -2.0031935 -2.0031696 -2.0031221 -2.0030357 -2.0023141 -2.0023096 -2.0022173 -2.0021291 -1.4565928 -0.3986604 -0.3851479 -0.3799532 -0.2456340 -0.1963040 0.2331787 0.2783351 0.2857288 0.3245203 0.3264465 0.3638544 0.3795459 0.4412470 0.4438909 0.4705272 0.4744153 0.4781964 0.5640853 0.5831221 0.6185405 0.6419730 0.7845752 0.7957390 0.8951164 0.9230521 0.9505794 0.9765990 1.0520290 1.0710241 1.0859404 1.1079279 1.1752048 1.1813361 1.1952244 1.2112177 1.2268581 1.2611779 1.2770795 1.2807125 1.3152334 1.3528581 1.3781499 1.4787447 1.4954571 1.6369449 1.6699328 1.7233545 1.7726629 1.7879556 1.8084558 1.8755197 1.8943125 1.9398115 1.9643549 1.9829572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.06000 0.52000 1240 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833937 -3.3827769 -3.3822582 -3.3816436 -3.3762484 -3.3761150 -2.0033261 -2.0032924 -2.0031976 -2.0031680 -2.0030469 -2.0030380 -2.0022983 -2.0022829 -2.0021816 -2.0020877 -1.4557950 -0.4344723 -0.3747770 -0.3528998 -0.2332209 -0.2058799 0.2158492 0.2494381 0.3265924 0.3312972 0.3330426 0.3399737 0.4134697 0.4267644 0.4451675 0.4459661 0.4531812 0.4633704 0.5893256 0.6050467 0.6308605 0.6599518 0.7384378 0.8358904 0.8671272 0.9020344 0.9571623 0.9701188 0.9967632 1.0699436 1.1082768 1.1467988 1.1534930 1.1815668 1.1903477 1.2179582 1.2222023 1.2399944 1.2925113 1.3030794 1.3186473 1.3825128 1.4198703 1.5160531 1.5459576 1.5954019 1.6269644 1.6562963 1.7137149 1.7516788 1.8231864 1.9006786 1.9286607 1.9690781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1108.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.56000 0.08000 0.52000 1241 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837182 -3.3828075 -3.3822278 -3.3813213 -3.3762796 -3.3760836 -2.0033248 -2.0032878 -2.0031962 -2.0031562 -2.0030444 -2.0030282 -2.0022951 -2.0022727 -2.0021793 -2.0020865 -1.4557712 -0.4326529 -0.3752699 -0.3547580 -0.2332752 -0.2055269 0.2182666 0.2478511 0.3248292 0.3285609 0.3344069 0.3427227 0.4085397 0.4262991 0.4480941 0.4497823 0.4528916 0.4645493 0.5831666 0.6036368 0.6306772 0.6532519 0.7417639 0.8455978 0.8751277 0.8912301 0.9540796 0.9707207 1.0042467 1.0627604 1.1229844 1.1443381 1.1522968 1.1820826 1.1912269 1.2190650 1.2206830 1.2359298 1.2899912 1.3023914 1.3258574 1.3965279 1.4177892 1.4906590 1.5391450 1.5924835 1.6185891 1.6892882 1.7216956 1.7714977 1.8200940 1.8885316 1.9237085 1.9638096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 627.477 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.10000 0.52000 1242 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840245 -3.3828373 -3.3821989 -3.3810189 -3.3763092 -3.3760542 -2.0033308 -2.0032866 -2.0032023 -2.0031585 -2.0030527 -2.0030238 -2.0023123 -2.0022706 -2.0021857 -2.0020975 -1.4557520 -0.4302285 -0.3759341 -0.3571409 -0.2336187 -0.2048467 0.2210309 0.2465351 0.3227073 0.3256500 0.3357110 0.3456419 0.4039383 0.4257020 0.4493569 0.4513385 0.4568658 0.4658249 0.5774458 0.6005301 0.6278571 0.6494748 0.7455093 0.8525011 0.8813651 0.8881323 0.9437443 0.9782816 1.0101380 1.0594953 1.1247312 1.1450111 1.1518787 1.1823597 1.1989294 1.2133978 1.2201670 1.2403721 1.2874603 1.3024450 1.3336967 1.3951123 1.4259739 1.4673543 1.5237821 1.5894421 1.6247292 1.7196638 1.7319738 1.7796034 1.8239991 1.8808800 1.9209290 1.9588872 1.9999938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 786.696 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.12000 0.52000 1243 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843073 -3.3828647 -3.3821720 -3.3807383 -3.3763361 -3.3760267 -2.0033219 -2.0032970 -2.0031983 -2.0031467 -2.0030601 -2.0030166 -2.0023047 -2.0022752 -2.0021809 -2.0021092 -1.4557369 -0.4272435 -0.3767123 -0.3600258 -0.2342495 -0.2038487 0.2235956 0.2460543 0.3193457 0.3237848 0.3367218 0.3486369 0.3997138 0.4253130 0.4481316 0.4541969 0.4618093 0.4670463 0.5726378 0.5948076 0.6253174 0.6469392 0.7496341 0.8556077 0.8755402 0.9032390 0.9344358 0.9820581 1.0168913 1.0599906 1.1116536 1.1482259 1.1617310 1.1808251 1.2076431 1.2083129 1.2206023 1.2473514 1.2854161 1.3027739 1.3401458 1.3864586 1.4374439 1.4482297 1.5035078 1.5886156 1.6409462 1.7305405 1.7567722 1.7773353 1.8355534 1.8763402 1.9196792 1.9558515 1.9833380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.14000 0.52000 1244 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845624 -3.3828893 -3.3821474 -3.3804865 -3.3763607 -3.3760021 -2.0033263 -2.0032943 -2.0031967 -2.0031374 -2.0030493 -2.0030138 -2.0023072 -2.0022854 -2.0021759 -2.0021101 -1.4557255 -0.4237567 -0.3775436 -0.3633767 -0.2351066 -0.2026064 0.2253588 0.2469429 0.3150296 0.3229918 0.3373151 0.3515710 0.3958863 0.4252929 0.4467047 0.4570280 0.4662328 0.4681360 0.5690323 0.5873445 0.6243096 0.6438368 0.7542374 0.8543414 0.8743033 0.9156299 0.9307459 0.9824355 1.0223671 1.0620776 1.1028720 1.1478355 1.1742562 1.1791709 1.2025461 1.2107520 1.2272400 1.2543273 1.2841118 1.3026859 1.3378064 1.3844965 1.4277628 1.4516655 1.4830410 1.5907695 1.6623734 1.7293461 1.7697196 1.7903681 1.8464736 1.8734881 1.9151121 1.9492314 1.9717832 1.9861162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.16000 0.52000 1245 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847856 -3.3829107 -3.3821258 -3.3802670 -3.3763824 -3.3759800 -2.0033307 -2.0032903 -2.0031892 -2.0031424 -2.0030605 -2.0029900 -2.0023050 -2.0022835 -2.0021676 -2.0021071 -1.4557174 -0.4198447 -0.3783695 -0.3671366 -0.2360874 -0.2012400 0.2260865 0.2492875 0.3104287 0.3229022 0.3374194 0.3543028 0.3925055 0.4257356 0.4452101 0.4596495 0.4688074 0.4699602 0.5668047 0.5798466 0.6240402 0.6397101 0.7594922 0.8507041 0.8750204 0.9168208 0.9390601 0.9851738 1.0184275 1.0665608 1.1043960 1.1470522 1.1740880 1.1870193 1.1981841 1.2093728 1.2365281 1.2602271 1.2837935 1.3003258 1.3268301 1.3910402 1.4128538 1.4588955 1.4679144 1.5963079 1.6858854 1.7206421 1.7747435 1.8094226 1.8496125 1.8761087 1.9060837 1.9308573 1.9607811 1.9880162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.18000 0.52000 1246 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849740 -3.3829293 -3.3821083 -3.3800820 -3.3764005 -3.3759621 -2.0033362 -2.0032918 -2.0031975 -2.0031506 -2.0030568 -2.0029983 -2.0023083 -2.0022754 -2.0021687 -2.0021027 -1.4557118 -0.4156115 -0.3791409 -0.3712138 -0.2370757 -0.1998874 0.2260772 0.2525633 0.3059091 0.3234409 0.3370090 0.3566799 0.3896205 0.4266839 0.4436023 0.4619668 0.4694680 0.4723566 0.5658003 0.5737025 0.6232301 0.6352489 0.7655591 0.8455044 0.8762660 0.9170479 0.9455995 0.9953856 1.0054071 1.0733669 1.1144540 1.1458075 1.1683648 1.1930182 1.1961151 1.2087964 1.2435592 1.2633760 1.2855413 1.2927796 1.3186784 1.3876834 1.4069082 1.4542783 1.4715955 1.6049696 1.7068685 1.7118282 1.7814900 1.8122946 1.8414937 1.8811888 1.9060999 1.9175801 1.9482313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.20000 0.52000 1247 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851236 -3.3829435 -3.3820944 -3.3799348 -3.3764148 -3.3759477 -2.0033297 -2.0032849 -2.0031985 -2.0031553 -2.0030858 -2.0030007 -2.0023109 -2.0022929 -2.0021787 -2.0021085 -1.4557081 -0.4112112 -0.3798381 -0.3754381 -0.2379628 -0.1986815 0.2257659 0.2560481 0.3017775 0.3245704 0.3360882 0.3585958 0.3873023 0.4281432 0.4418182 0.4638848 0.4698792 0.4737000 0.5646701 0.5707177 0.6202784 0.6322147 0.7725024 0.8380762 0.8793898 0.9194955 0.9470177 0.9866716 1.0151472 1.0799572 1.1264572 1.1449410 1.1598715 1.1933028 1.1969169 1.2112119 1.2452270 1.2642731 1.2824193 1.2911486 1.3167172 1.3736805 1.4014816 1.4595017 1.4778988 1.6171837 1.6986828 1.7312389 1.7854609 1.7939139 1.8364787 1.8757215 1.9099161 1.9292230 1.9409283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 952.200 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.70000 0.22000 0.52000 1248 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852321 -3.3829542 -3.3820843 -3.3798289 -3.3764257 -3.3759372 -2.0033361 -2.0032845 -2.0031962 -2.0031710 -2.0030929 -2.0030072 -2.0023241 -2.0023053 -2.0021980 -2.0021165 -1.4557059 -0.4069147 -0.3807766 -0.3791927 -0.2386604 -0.1977349 0.2254306 0.2591175 0.2983685 0.3261882 0.3347047 0.3599764 0.3856109 0.4300563 0.4398027 0.4653145 0.4701351 0.4741773 0.5623283 0.5716794 0.6153224 0.6311716 0.7801330 0.8290222 0.8845948 0.9234272 0.9465323 0.9692861 1.0365521 1.0855406 1.1296626 1.1412161 1.1595914 1.1932769 1.1964818 1.2135001 1.2392391 1.2652490 1.2783971 1.2964195 1.3182657 1.3590376 1.3917451 1.4712996 1.4826814 1.6328450 1.6904101 1.7457309 1.7654922 1.7925287 1.8280964 1.8760385 1.9082534 1.9398570 1.9527028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.72000 0.24000 0.52000 1249 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852976 -3.3829604 -3.3820779 -3.3797640 -3.3764313 -3.3759314 -2.0033351 -2.0032736 -2.0031888 -2.0031675 -2.0030920 -2.0030047 -2.0023201 -2.0023048 -2.0022056 -2.0021127 -1.4557048 -0.4033200 -0.3835269 -0.3802848 -0.2391046 -0.1971319 0.2252002 0.2612478 0.2960664 0.3280730 0.3330087 0.3607995 0.3845890 0.4322647 0.4375900 0.4662028 0.4702922 0.4742079 0.5605406 0.5738085 0.6107376 0.6309658 0.7875400 0.8202888 0.8899146 0.9287480 0.9458006 0.9539461 1.0569360 1.0903537 1.1195885 1.1347039 1.1729227 1.1926629 1.1953010 1.2124918 1.2328612 1.2659200 1.2784823 1.3002430 1.3236789 1.3455150 1.3837649 1.4811500 1.4855894 1.6512593 1.6836152 1.7298082 1.7707625 1.7913986 1.8185110 1.8797334 1.9086844 1.9458109 1.9660722 1.9981137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.26000 0.52000 1250 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853192 -3.3829627 -3.3820756 -3.3797428 -3.3764335 -3.3759293 -2.0033340 -2.0032756 -2.0031864 -2.0031676 -2.0030932 -2.0030124 -2.0023167 -2.0022986 -2.0022056 -2.0021240 -1.4557044 -0.4017536 -0.3850167 -0.3804458 -0.2392567 -0.1969252 0.2251202 0.2620178 0.2952423 0.3293573 0.3317954 0.3610721 0.3842467 0.4339487 0.4359200 0.4665014 0.4703466 0.4741573 0.5599247 0.5748616 0.6088373 0.6309438 0.7913541 0.8159515 0.8922536 0.9335778 0.9439238 0.9468400 1.0670799 1.0942070 1.1094141 1.1330637 1.1837478 1.1884370 1.1942466 1.2106193 1.2310125 1.2660797 1.2789689 1.3011872 1.3313722 1.3352826 1.3808156 1.4851236 1.4862742 1.6647274 1.6772817 1.7178722 1.7822352 1.7844823 1.8147133 1.8811414 1.9093096 1.9544687 1.9614709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.52000 1251 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827203 -3.3826277 -3.3824059 -3.3823135 -3.3762158 -3.3761474 -2.0033291 -2.0032838 -2.0031989 -2.0031665 -2.0030631 -2.0030531 -2.0022939 -2.0022849 -2.0021758 -2.0020862 -1.4558938 -0.4360362 -0.3747303 -0.3505864 -0.2342054 -0.2055410 0.2136807 0.2520340 0.3276013 0.3332334 0.3342847 0.3349655 0.4199039 0.4293528 0.4389904 0.4415255 0.4549474 0.4628824 0.5989742 0.6120494 0.6212211 0.6771624 0.7334518 0.8146166 0.8623682 0.9212740 0.9444617 0.9765099 0.9891032 1.0768239 1.0921129 1.1388523 1.1563305 1.1903357 1.1912341 1.2083316 1.2231831 1.2638937 1.3012959 1.3013361 1.3180006 1.3389103 1.4252308 1.5382995 1.5500086 1.5938322 1.6245536 1.6405073 1.7039496 1.7301960 1.8262126 1.9409604 1.9468519 1.9717258 1.9737383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.52000 1252 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830248 -3.3826344 -3.3823984 -3.3820084 -3.3762494 -3.3761139 -2.0033230 -2.0032779 -2.0032002 -2.0031546 -2.0030527 -2.0030378 -2.0022946 -2.0022810 -2.0021753 -2.0020901 -1.4559347 -0.4352272 -0.3752396 -0.3509232 -0.2347386 -0.2051432 0.2150391 0.2516116 0.3262983 0.3322276 0.3337353 0.3370859 0.4151889 0.4323268 0.4400530 0.4436143 0.4545727 0.4641350 0.5973447 0.6105889 0.6235067 0.6752243 0.7341303 0.8169781 0.8641477 0.9161106 0.9446544 0.9802076 0.9833126 1.0761328 1.0939124 1.1478095 1.1567656 1.1888873 1.1895979 1.2108996 1.2228763 1.2572601 1.2970567 1.3022023 1.3173246 1.3526346 1.4238185 1.5202104 1.5391441 1.5930921 1.6224047 1.6527753 1.7030162 1.7549838 1.8243077 1.9320396 1.9469829 1.9623876 1.9861611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.52000 1253 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833593 -3.3826037 -3.3824280 -3.3816751 -3.3762826 -3.3760812 -2.0033223 -2.0032736 -2.0031957 -2.0031570 -2.0030500 -2.0030322 -2.0022955 -2.0022745 -2.0021759 -2.0020880 -1.4559785 -0.4337639 -0.3759848 -0.3518216 -0.2353599 -0.2046216 0.2173891 0.2506610 0.3247132 0.3305078 0.3333934 0.3397435 0.4103009 0.4321874 0.4444919 0.4463935 0.4541103 0.4657454 0.5935718 0.6080257 0.6271250 0.6701491 0.7356864 0.8237614 0.8677254 0.9058374 0.9473677 0.9745848 0.9877445 1.0682111 1.1077590 1.1501163 1.1611313 1.1854384 1.1886703 1.2153815 1.2215616 1.2464296 1.2934168 1.3014533 1.3202021 1.3716239 1.4204630 1.4924387 1.5380426 1.5812794 1.6143775 1.6841319 1.7046442 1.7781682 1.8239481 1.9185499 1.9465472 1.9517966 1.9938863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.52000 1254 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836827 -3.3825733 -3.3824584 -3.3813535 -3.3763142 -3.3760502 -2.0033273 -2.0032799 -2.0032037 -2.0031500 -2.0030616 -2.0030292 -2.0022941 -2.0022702 -2.0021782 -2.0020970 -1.4560240 -0.4316697 -0.3769218 -0.3532825 -0.2360938 -0.2039541 0.2205447 0.2494788 0.3230668 0.3276940 0.3336564 0.3426577 0.4055284 0.4312619 0.4490442 0.4497602 0.4542729 0.4674966 0.5884350 0.6056772 0.6291777 0.6643593 0.7378375 0.8325467 0.8739456 0.8946219 0.9457347 0.9708664 0.9967883 1.0602151 1.1249840 1.1471939 1.1584335 1.1825835 1.1940535 1.2189151 1.2192218 1.2387875 1.2900984 1.3007246 1.3260897 1.3863406 1.4174852 1.4679074 1.5290251 1.5712907 1.6158043 1.7042978 1.7198497 1.7880279 1.8332338 1.9068214 1.9426606 1.9450514 1.9889174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.52000 1255 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839884 -3.3825441 -3.3824872 -3.3810501 -3.3763439 -3.3760208 -2.0033285 -2.0032759 -2.0032034 -2.0031523 -2.0030604 -2.0030240 -2.0023101 -2.0022671 -2.0021809 -2.0020979 -1.4560700 -0.4289791 -0.3779940 -0.3553009 -0.2369579 -0.2031241 0.2241666 0.2485030 0.3214439 0.3241831 0.3340740 0.3457493 0.4009946 0.4304315 0.4511077 0.4526418 0.4575591 0.4692554 0.5831228 0.6022772 0.6293497 0.6596330 0.7404529 0.8406881 0.8829305 0.8855972 0.9365275 0.9752340 1.0065711 1.0544983 1.1378190 1.1416358 1.1523121 1.1795683 1.2046856 1.2150307 1.2196602 1.2394650 1.2873174 1.3002943 1.3333416 1.3858858 1.4240811 1.4479284 1.5105769 1.5699486 1.6245284 1.7087539 1.7507011 1.7835057 1.8509414 1.8975811 1.9382772 1.9412043 1.9784403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.52000 1256 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842708 -3.3825169 -3.3825140 -3.3807692 -3.3763710 -3.3759935 -2.0033207 -2.0032845 -2.0031994 -2.0031417 -2.0030715 -2.0030225 -2.0023047 -2.0022733 -2.0021766 -2.0021139 -1.4561152 -0.4257400 -0.3791373 -0.3578630 -0.2379444 -0.2021410 0.2276797 0.2483494 0.3188755 0.3213014 0.3343662 0.3489176 0.3967782 0.4299151 0.4508194 0.4558328 0.4624591 0.4709203 0.5784347 0.5968694 0.6288550 0.6558989 0.7435260 0.8462208 0.8790602 0.8942419 0.9277872 0.9807193 1.0167311 1.0515945 1.1242413 1.1415213 1.1628564 1.1761367 1.2069825 1.2157598 1.2216385 1.2449780 1.2848569 1.2998513 1.3375714 1.3779596 1.4304287 1.4383258 1.4896719 1.5724217 1.6402390 1.7118489 1.7722777 1.7817357 1.8664268 1.8905976 1.9274740 1.9442650 1.9690574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.52000 1257 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845259 -3.3825384 -3.3824923 -3.3805173 -3.3763958 -3.3759692 -2.0033246 -2.0032838 -2.0031991 -2.0031451 -2.0030676 -2.0030211 -2.0023074 -2.0022815 -2.0021776 -2.0021131 -1.4561581 -0.4220148 -0.3802851 -0.3609397 -0.2390141 -0.2010467 0.2303122 0.2497515 0.3144065 0.3202857 0.3343858 0.3520232 0.3929255 0.4298115 0.4501189 0.4589262 0.4669216 0.4724371 0.5748530 0.5898341 0.6287113 0.6520345 0.7471627 0.8479891 0.8774048 0.8984618 0.9301516 0.9842529 1.0250706 1.0511147 1.1111328 1.1385606 1.1713400 1.1770489 1.2023544 1.2142508 1.2311267 1.2511738 1.2829865 1.2982552 1.3302190 1.3808927 1.4160022 1.4501498 1.4710873 1.5768015 1.6613784 1.7125181 1.7651178 1.8039238 1.8764084 1.8857876 1.9120198 1.9382275 1.9696266 1.9794937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.52000 1258 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847486 -3.3825598 -3.3824707 -3.3802974 -3.3764177 -3.3759477 -2.0033365 -2.0032810 -2.0031976 -2.0031544 -2.0030923 -2.0030245 -2.0023093 -2.0022832 -2.0021846 -2.0021144 -1.4561974 -0.4178853 -0.3813731 -0.3644809 -0.2401014 -0.1999117 0.2316423 0.2530182 0.3093725 0.3200464 0.3340516 0.3549202 0.3895039 0.4301931 0.4492046 0.4617808 0.4703679 0.4738266 0.5727124 0.5823929 0.6286931 0.6475192 0.7515512 0.8454721 0.8786738 0.8968116 0.9445294 0.9866087 1.0252954 1.0531829 1.1065293 1.1352457 1.1666343 1.1874812 1.1974226 1.2122465 1.2398710 1.2559456 1.2817320 1.2930290 1.3183468 1.3909253 1.4026938 1.4519089 1.4659755 1.5833341 1.6852369 1.7092355 1.7615320 1.8162784 1.8683381 1.8896900 1.8992811 1.9245571 1.9556146 1.9909264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.52000 1259 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849357 -3.3825774 -3.3824526 -3.3801125 -3.3764361 -3.3759293 -2.0033398 -2.0032742 -2.0031977 -2.0031480 -2.0031021 -2.0030290 -2.0023295 -2.0022795 -2.0021901 -2.0021128 -1.4562317 -0.4134616 -0.3823412 -0.3684027 -0.2411282 -0.1988215 0.2320119 0.2576250 0.3041546 0.3204125 0.3333236 0.3574610 0.3865809 0.4311129 0.4480328 0.4642922 0.4725020 0.4751529 0.5721697 0.5756564 0.6276693 0.6430806 0.7569119 0.8384831 0.8817609 0.8983344 0.9600529 0.9915308 1.0141815 1.0580509 1.1111870 1.1326714 1.1603076 1.1903787 1.1978739 1.2112304 1.2456489 1.2577165 1.2800944 1.2856014 1.3123724 1.3840119 1.4021721 1.4497145 1.4742141 1.5923869 1.6974858 1.7150252 1.7629248 1.8142964 1.8470449 1.8795333 1.9028095 1.9243816 1.9477932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1200.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1108.522 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.70000 0.52000 1260 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850851 -3.3825913 -3.3824380 -3.3799648 -3.3764505 -3.3759155 -2.0033209 -2.0032703 -2.0031903 -2.0031558 -2.0031033 -2.0029954 -2.0023028 -2.0022942 -2.0021907 -2.0021134 -1.4562597 -0.4089075 -0.3831351 -0.3725644 -0.2420178 -0.1978640 0.2319663 0.2627962 0.2989477 0.3213529 0.3321948 0.3595187 0.3842382 0.4325845 0.4465185 0.4663624 0.4735547 0.4762116 0.5700408 0.5734204 0.6242140 0.6403433 0.7634163 0.8281265 0.8871529 0.9033602 0.9684727 0.9967749 1.0055344 1.0634311 1.1157009 1.1335549 1.1525429 1.1883000 1.2008691 1.2120542 1.2437192 1.2577986 1.2763550 1.2856473 1.3109565 1.3702529 1.3978518 1.4603888 1.4822068 1.6041229 1.6902541 1.7373448 1.7655807 1.7966132 1.8292783 1.8695840 1.9029065 1.9316204 1.9527694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.52000 1261 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851940 -3.3826017 -3.3824280 -3.3798579 -3.3764610 -3.3759055 -2.0033278 -2.0032630 -2.0032009 -2.0031728 -2.0031041 -2.0030110 -2.0023062 -2.0022929 -2.0022089 -2.0021172 -1.4562805 -0.4045109 -0.3836991 -0.3767071 -0.2427033 -0.1971184 0.2318243 0.2679153 0.2939774 0.3227960 0.3306871 0.3609983 0.3825412 0.4345593 0.4446164 0.4679019 0.4740252 0.4767710 0.5661772 0.5757044 0.6188335 0.6394949 0.7711049 0.8163962 0.8934911 0.9109899 0.9702267 0.9787761 1.0260399 1.0682701 1.1123274 1.1286821 1.1558802 1.1872736 1.2011357 1.2117602 1.2351782 1.2595289 1.2758383 1.2870397 1.3123673 1.3574475 1.3900820 1.4739633 1.4896772 1.6183500 1.6820979 1.7530660 1.7575005 1.7867275 1.8153608 1.8659409 1.9015330 1.9348536 1.9673601 1.9907939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.52000 1262 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852598 -3.3826082 -3.3824219 -3.3797941 -3.3764672 -3.3758994 -2.0033434 -2.0032647 -2.0031949 -2.0031756 -2.0031150 -2.0030335 -2.0023159 -2.0023068 -2.0022137 -2.0021298 -1.4562933 -0.4008891 -0.3839522 -0.3802716 -0.2431350 -0.1966454 0.2317145 0.2723021 0.2897295 0.3245864 0.3288988 0.3618746 0.3815240 0.4368828 0.4423764 0.4688462 0.4742020 0.4769598 0.5638778 0.5782887 0.6138850 0.6394095 0.7796518 0.8049910 0.8980691 0.9213369 0.9599759 0.9718200 1.0475362 1.0728429 1.1011397 1.1189500 1.1695686 1.1867194 1.1983148 1.2083095 1.2298652 1.2605929 1.2777474 1.2862085 1.3161391 1.3470811 1.3841723 1.4820954 1.4969102 1.6345865 1.6739556 1.7328453 1.7683272 1.7909917 1.8040220 1.8667434 1.8996962 1.9405524 1.9713128 1.9866195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.52000 1263 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852810 -3.3826102 -3.3824197 -3.3797722 -3.3764690 -3.3758970 -2.0033300 -2.0032639 -2.0031888 -2.0031655 -2.0031137 -2.0030317 -2.0023155 -2.0022981 -2.0022124 -2.0021275 -1.4562976 -0.3993384 -0.3838907 -0.3819503 -0.2432821 -0.1964832 0.2316769 0.2743445 0.2877414 0.3260425 0.3274547 0.3621627 0.3811871 0.4387260 0.4405730 0.4691699 0.4742479 0.4769957 0.5631267 0.5795044 0.6118138 0.6394398 0.7856232 0.7980084 0.8996226 0.9290933 0.9500383 0.9716267 1.0590319 1.0793842 1.0873280 1.1161214 1.1807685 1.1841521 1.1943374 1.2066013 1.2287772 1.2609017 1.2796316 1.2850149 1.3188580 1.3424324 1.3820763 1.4843944 1.5002191 1.6450871 1.6678652 1.7232083 1.7735130 1.7921341 1.8000583 1.8679660 1.8988601 1.9459646 1.9638196 1.9918519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.492 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.06000 0.54000 1264 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835405 -3.3826176 -3.3824158 -3.3814965 -3.3762814 -3.3760827 -2.0033227 -2.0032881 -2.0031955 -2.0031653 -2.0030511 -2.0030324 -2.0022961 -2.0022751 -2.0021822 -2.0020876 -1.4558916 -0.4333598 -0.3755162 -0.3530626 -0.2337200 -0.2060752 0.2177831 0.2505652 0.3247563 0.3285097 0.3333398 0.3417718 0.4096030 0.4292927 0.4468872 0.4477907 0.4536983 0.4644495 0.5846217 0.6085045 0.6316985 0.6602351 0.7405071 0.8348141 0.8724668 0.9008147 0.9538410 0.9695849 0.9956908 1.0628138 1.1135789 1.1446925 1.1481279 1.1818870 1.1902980 1.2194015 1.2206911 1.2411877 1.2921477 1.3018706 1.3219190 1.3860364 1.4216963 1.4911233 1.5447249 1.5891004 1.6194049 1.6873737 1.7148183 1.7684962 1.8286163 1.8931909 1.9309381 1.9602122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1007.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.08000 0.54000 1265 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838560 -3.3826478 -3.3823859 -3.3811829 -3.3763119 -3.3760520 -2.0033241 -2.0032855 -2.0031956 -2.0031571 -2.0030560 -2.0030268 -2.0022937 -2.0022702 -2.0021816 -2.0020875 -1.4559039 -0.4311134 -0.3762664 -0.3550023 -0.2341968 -0.2055225 0.2206480 0.2495166 0.3231358 0.3253050 0.3340253 0.3448215 0.4048552 0.4286002 0.4499878 0.4510572 0.4548002 0.4658322 0.5798122 0.6053721 0.6311108 0.6551194 0.7441448 0.8434159 0.8821242 0.8901345 0.9466282 0.9726220 1.0031856 1.0568645 1.1268407 1.1394198 1.1433950 1.1825816 1.1958756 1.2167661 1.2202926 1.2418339 1.2897268 1.3015856 1.3288943 1.3936986 1.4224649 1.4680013 1.5313190 1.5844226 1.6235629 1.7166057 1.7247718 1.7804652 1.8330847 1.8822939 1.9269454 1.9540644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.10000 0.54000 1266 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841510 -3.3826761 -3.3823577 -3.3808910 -3.3763404 -3.3760237 -2.0033259 -2.0032975 -2.0032005 -2.0031549 -2.0030642 -2.0030219 -2.0023108 -2.0022771 -2.0021835 -2.0021122 -1.4559184 -0.4282861 -0.3771428 -0.3574780 -0.2349932 -0.2045949 0.2235313 0.2489679 0.3202835 0.3229074 0.3347594 0.3479837 0.4004183 0.4280549 0.4503819 0.4533315 0.4595376 0.4671842 0.5755661 0.6003495 0.6289106 0.6522426 0.7480561 0.8499076 0.8808959 0.8952614 0.9358351 0.9781167 1.0107478 1.0547474 1.1168179 1.1403825 1.1513629 1.1800361 1.2063884 1.2125182 1.2193342 1.2470421 1.2873420 1.3016186 1.3359306 1.3877142 1.4312353 1.4489241 1.5097730 1.5849273 1.6369638 1.7259605 1.7512824 1.7805535 1.8447410 1.8759173 1.9236290 1.9504049 1.9882950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.12000 0.54000 1267 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844207 -3.3827019 -3.3823319 -3.3806240 -3.3763663 -3.3759979 -2.0033249 -2.0032944 -2.0031975 -2.0031484 -2.0030716 -2.0030207 -2.0023092 -2.0022741 -2.0021820 -2.0021139 -1.4559340 -0.4249305 -0.3780832 -0.3604644 -0.2360493 -0.2033579 0.2258482 0.2494975 0.3158975 0.3219829 0.3353016 0.3511424 0.3963468 0.4278544 0.4493235 0.4563842 0.4643822 0.4683943 0.5722522 0.5933017 0.6274894 0.6496963 0.7522626 0.8531851 0.8752545 0.9075506 0.9289511 0.9803304 1.0185624 1.0553483 1.1034034 1.1393695 1.1665571 1.1761943 1.2067195 1.2142666 1.2226695 1.2535760 1.2855098 1.3014965 1.3385241 1.3806847 1.4313311 1.4434797 1.4870819 1.5877009 1.6566482 1.7291400 1.7647997 1.7896165 1.8560934 1.8730123 1.9178102 1.9485203 1.9760616 1.9964854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.14000 0.54000 1268 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846597 -3.3827250 -3.3823087 -3.3803881 -3.3763897 -3.3759746 -2.0033281 -2.0032925 -2.0031967 -2.0031443 -2.0030615 -2.0030165 -2.0023072 -2.0022840 -2.0021799 -2.0021117 -1.4559499 -0.4211159 -0.3790256 -0.3639187 -0.2372564 -0.2019327 0.2271763 0.2514435 0.3111074 0.3217132 0.3355210 0.3541575 0.3926771 0.4281007 0.4481172 0.4592741 0.4684866 0.4694014 0.5701225 0.5854691 0.6272666 0.6461795 0.7569206 0.8521658 0.8737516 0.9092316 0.9358391 0.9813969 1.0204471 1.0578231 1.0986855 1.1386333 1.1715393 1.1796560 1.2023289 1.2133714 1.2322330 1.2598301 1.2845812 1.2998971 1.3305004 1.3844410 1.4166791 1.4519541 1.4677889 1.5926894 1.6794546 1.7250573 1.7672965 1.8089350 1.8573256 1.8778922 1.9078963 1.9354662 1.9710567 1.9846949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.16000 0.54000 1269 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848656 -3.3827446 -3.3822889 -3.3801848 -3.3764097 -3.3759543 -2.0033286 -2.0032855 -2.0031897 -2.0031498 -2.0030805 -2.0029979 -2.0023036 -2.0022719 -2.0021774 -2.0021037 -1.4559651 -0.4169339 -0.3799122 -0.3677716 -0.2384873 -0.2004647 0.2275869 0.2545793 0.3062617 0.3220272 0.3353346 0.3568794 0.3894747 0.4288542 0.4467936 0.4618885 0.4701405 0.4715854 0.5692195 0.5782847 0.6275659 0.6415108 0.7622418 0.8474989 0.8745160 0.9075259 0.9470471 0.9867857 1.0108093 1.0634042 1.1047408 1.1377382 1.1661372 1.1884920 1.1987365 1.2122666 1.2406914 1.2644112 1.2849906 1.2935682 1.3206811 1.3918979 1.4032147 1.4486746 1.4651629 1.6002008 1.7009279 1.7175217 1.7738442 1.8174457 1.8464073 1.8867787 1.9008862 1.9229379 1.9548445 1.9982811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1054.448 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.68000 0.18000 0.54000 1270 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850341 -3.3827607 -3.3822728 -3.3800194 -3.3764260 -3.3759379 -2.0033450 -2.0032839 -2.0031923 -2.0031502 -2.0030922 -2.0030023 -2.0023144 -2.0022974 -2.0021798 -2.0021094 -1.4559785 -0.4125130 -0.3806935 -0.3719091 -0.2396218 -0.1990970 0.2274745 0.2582899 0.3016194 0.3229160 0.3347079 0.3591670 0.3868036 0.4301419 0.4452885 0.4641152 0.4707102 0.4734691 0.5686702 0.5734319 0.6273121 0.6365729 0.7684116 0.8398479 0.8769355 0.9090074 0.9521806 0.9935909 1.0017686 1.0699572 1.1159531 1.1373285 1.1590137 1.1894935 1.2003731 1.2122022 1.2454965 1.2660783 1.2832649 1.2873362 1.3167890 1.3834344 1.3984167 1.4477265 1.4715718 1.6104527 1.7011259 1.7290859 1.7819103 1.8043277 1.8368206 1.8816958 1.9053292 1.9264939 1.9447884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.20000 0.54000 1271 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851637 -3.3827730 -3.3822607 -3.3798912 -3.3764379 -3.3759257 -2.0033214 -2.0032710 -2.0031955 -2.0031570 -2.0030943 -2.0030039 -2.0023045 -2.0022949 -2.0021795 -2.0021130 -1.4559894 -0.4080595 -0.3813370 -0.3761249 -0.2405591 -0.1979548 0.2271921 0.2619411 0.2974621 0.3243275 0.3336327 0.3609137 0.3847487 0.4319337 0.4435286 0.4658790 0.4711551 0.4742807 0.5659726 0.5735075 0.6245852 0.6336957 0.7755056 0.8300524 0.8814689 0.9129269 0.9528354 0.9760569 1.0213801 1.0760035 1.1215512 1.1389599 1.1536781 1.1885281 1.2021962 1.2137653 1.2432102 1.2653811 1.2775939 1.2911512 1.3171338 1.3692852 1.3906412 1.4582128 1.4770935 1.6234628 1.6931137 1.7472659 1.7732099 1.7933814 1.8285619 1.8798936 1.9055826 1.9338967 1.9503037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 758.462 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.386 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.22000 0.54000 1272 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852509 -3.3827817 -3.3822523 -3.3798060 -3.3764460 -3.3759173 -2.0033271 -2.0032719 -2.0031880 -2.0031571 -2.0030991 -2.0030222 -2.0023161 -2.0023024 -2.0021833 -2.0021135 -1.4559971 -0.4039783 -0.3818929 -0.3799375 -0.2412250 -0.1971370 0.2269365 0.2649560 0.2941689 0.3261344 0.3321432 0.3620694 0.3833609 0.4341358 0.4414672 0.4670885 0.4715177 0.4743476 0.5633460 0.5756729 0.6200156 0.6331702 0.7833116 0.8196543 0.8869759 0.9185216 0.9516358 0.9596186 1.0424247 1.0816254 1.1175168 1.1301265 1.1644414 1.1881096 1.2013937 1.2145151 1.2350769 1.2661237 1.2769191 1.2937906 1.3205662 1.3559808 1.3820737 1.4702396 1.4808797 1.6391776 1.6861045 1.7421703 1.7667429 1.7965204 1.8182242 1.8842206 1.9041098 1.9385103 1.9648222 1.9943733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.24000 0.54000 1273 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852945 -3.3827859 -3.3822481 -3.3797633 -3.3764507 -3.3759128 -2.0033330 -2.0032724 -2.0031862 -2.0031681 -2.0031011 -2.0030221 -2.0023164 -2.0023109 -2.0022031 -2.0021156 -1.4560010 -0.4011955 -0.3831266 -0.3816354 -0.2415697 -0.1967109 0.2267954 0.2667270 0.2922685 0.3280986 0.3303709 0.3626358 0.3826656 0.4365679 0.4391494 0.4677105 0.4717686 0.4741524 0.5619985 0.5774542 0.6167647 0.6332028 0.7903807 0.8110689 0.8908763 0.9254828 0.9437083 0.9533572 1.0584667 1.0877753 1.1063368 1.1234003 1.1787395 1.1869298 1.1978367 1.2130027 1.2300744 1.2666618 1.2777670 1.2945011 1.3260634 1.3456513 1.3770310 1.4777866 1.4825420 1.6546266 1.6799384 1.7226747 1.7796352 1.7924915 1.8122274 1.8889745 1.9024217 1.9474656 1.9701182 1.9848376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.54000 1274 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825632 -3.3824709 -3.3824703 -3.3761823 -3.3761811 -2.0033288 -2.0032913 -2.0031994 -2.0031712 -2.0030556 -2.0030508 -2.0022980 -2.0022892 -2.0021706 -2.0020862 -1.4558742 -0.4362794 -0.3745274 -0.3505576 -0.2338743 -0.2058212 0.2132503 0.2522233 0.3281381 0.3331324 0.3343433 0.3346858 0.4236292 0.4256019 0.4397294 0.4403464 0.4550646 0.4623765 0.5972401 0.6136994 0.6215022 0.6767985 0.7333895 0.8149108 0.8621573 0.9220011 0.9451638 0.9763442 0.9907256 1.0757891 1.0941565 1.1340547 1.1548935 1.1899577 1.1916049 1.2091887 1.2232238 1.2642005 1.3016131 1.3017912 1.3172828 1.3380309 1.4259032 1.5392449 1.5725223 1.5833672 1.6131164 1.6522641 1.7047271 1.7162876 1.8272196 1.9409223 1.9417345 1.9737431 1.9770616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.54000 1275 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828697 -3.3825559 -3.3824774 -3.3821634 -3.3762156 -3.3761473 -2.0033278 -2.0032834 -2.0031958 -2.0031542 -2.0030448 -2.0030388 -2.0022907 -2.0022835 -2.0021739 -2.0020848 -1.4558761 -0.4359257 -0.3747136 -0.3508356 -0.2342098 -0.2053615 0.2137356 0.2515378 0.3278782 0.3329150 0.3341393 0.3355858 0.4195240 0.4284852 0.4398163 0.4419568 0.4545331 0.4631264 0.5995249 0.6084799 0.6236054 0.6752615 0.7332430 0.8171171 0.8622804 0.9178664 0.9455419 0.9799325 0.9873566 1.0775126 1.0944421 1.1391684 1.1577369 1.1892789 1.1910509 1.2098227 1.2235198 1.2613777 1.2982696 1.3047352 1.3140072 1.3462780 1.4242427 1.5370494 1.5518021 1.5924060 1.6243201 1.6395494 1.7040979 1.7331751 1.8241529 1.9355855 1.9426626 1.9708658 1.9835851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.54000 1276 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832095 -3.3825865 -3.3824466 -3.3818256 -3.3762492 -3.3761142 -2.0033254 -2.0032826 -2.0031985 -2.0031574 -2.0030478 -2.0030365 -2.0022966 -2.0022796 -2.0021748 -2.0020881 -1.4558819 -0.4349090 -0.3751570 -0.3516705 -0.2346120 -0.2048024 0.2152846 0.2502741 0.3265748 0.3327905 0.3332261 0.3378101 0.4144576 0.4295743 0.4426799 0.4444548 0.4537332 0.4643996 0.5989797 0.6033501 0.6267479 0.6700061 0.7341529 0.8241634 0.8640503 0.9080858 0.9495358 0.9790421 0.9875764 1.0724028 1.1036624 1.1477556 1.1602824 1.1874266 1.1884760 1.2132810 1.2227777 1.2505709 1.2944057 1.3034777 1.3158286 1.3651560 1.4207341 1.5192569 1.5391532 1.5914334 1.6214389 1.6531254 1.7057913 1.7584232 1.8199395 1.9230863 1.9408845 1.9627566 1.9966088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.54000 1277 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835401 -3.3826177 -3.3824155 -3.3814965 -3.3762814 -3.3760820 -2.0033311 -2.0032790 -2.0032055 -2.0031501 -2.0030499 -2.0030329 -2.0022958 -2.0022755 -2.0021751 -2.0020960 -1.4558911 -0.4332456 -0.3758268 -0.3530594 -0.2350867 -0.2041461 0.2177945 0.2486764 0.3248386 0.3305009 0.3341333 0.3403958 0.4094904 0.4290793 0.4468449 0.4476699 0.4531612 0.4659496 0.5925801 0.6029257 0.6285611 0.6634050 0.7358143 0.8338178 0.8683234 0.8966701 0.9531295 0.9718158 0.9962557 1.0639503 1.1193112 1.1510472 1.1623455 1.1847690 1.1890116 1.2177976 1.2211298 1.2386588 1.2907887 1.3020500 1.3219468 1.3842403 1.4160743 1.4921969 1.5342839 1.5836792 1.6127326 1.6847583 1.7099154 1.7806906 1.8175359 1.9118662 1.9369770 1.9558173 1.9972824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1263.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.58000 0.54000 1278 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838557 -3.3826479 -3.3823856 -3.3811830 -3.3763120 -3.3760517 -2.0033291 -2.0032806 -2.0032031 -2.0031493 -2.0030499 -2.0030259 -2.0022935 -2.0022683 -2.0021743 -2.0020958 -1.4559033 -0.4309638 -0.3766762 -0.3549954 -0.2356556 -0.2033781 0.2210393 0.2470997 0.3230606 0.3274386 0.3351038 0.3432371 0.4047771 0.4282563 0.4496795 0.4505457 0.4549805 0.4676042 0.5856458 0.6018063 0.6282961 0.6577620 0.7380468 0.8429102 0.8763297 0.8866489 0.9475254 0.9740914 1.0050618 1.0572490 1.1350640 1.1474133 1.1592217 1.1820868 1.1973279 1.2167683 1.2204645 1.2343897 1.2877555 1.3014367 1.3298437 1.3929184 1.4176579 1.4675872 1.5225867 1.5769030 1.6154261 1.7077951 1.7241354 1.7870032 1.8267654 1.9031669 1.9333920 1.9500494 1.9881476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.54000 1279 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841510 -3.3826761 -3.3823576 -3.3808912 -3.3763403 -3.3760233 -2.0033298 -2.0032752 -2.0032016 -2.0031425 -2.0030617 -2.0030210 -2.0023107 -2.0022761 -2.0021750 -2.0021027 -1.4559175 -0.4281030 -0.3776468 -0.3574656 -0.2363340 -0.2024890 0.2246016 0.2460335 0.3210747 0.3241228 0.3358424 0.3462354 0.4003811 0.4275772 0.4495563 0.4534096 0.4597284 0.4692497 0.5794329 0.5982026 0.6269273 0.6536736 0.7408196 0.8486040 0.8800406 0.8883915 0.9376387 0.9801198 1.0140631 1.0539488 1.1331036 1.1478547 1.1604654 1.1801274 1.2067620 1.2108727 1.2204855 1.2390142 1.2849841 1.3012121 1.3373630 1.3857233 1.4308811 1.4469763 1.5049568 1.5747553 1.6269255 1.7137251 1.7542555 1.7802099 1.8431240 1.8965810 1.9306563 1.9462784 1.9750433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.54000 1280 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844202 -3.3827018 -3.3823318 -3.3806239 -3.3763659 -3.3759972 -2.0033196 -2.0032699 -2.0031986 -2.0031420 -2.0030651 -2.0030190 -2.0023048 -2.0022734 -2.0021742 -2.0021015 -1.4559331 -0.4247163 -0.3786750 -0.3604448 -0.2371142 -0.2014926 0.2277814 0.2461710 0.3177333 0.3219908 0.3362139 0.3492579 0.3963595 0.4272268 0.4486588 0.4564434 0.4644964 0.4707915 0.5743691 0.5920347 0.6259985 0.6500376 0.7442217 0.8500408 0.8782308 0.9005822 0.9315059 0.9838183 1.0230725 1.0538183 1.1192067 1.1476817 1.1707581 1.1791044 1.2031833 1.2116794 1.2263987 1.2457073 1.2827074 1.3007277 1.3375258 1.3818522 1.4268036 1.4475941 1.4862869 1.5759907 1.6453439 1.7155860 1.7718114 1.7832689 1.8564625 1.8914059 1.9212446 1.9464147 1.9650258 1.9878871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.151 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.54000 1281 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846597 -3.3827252 -3.3823086 -3.3803879 -3.3763896 -3.3759743 -2.0033281 -2.0032856 -2.0031982 -2.0031533 -2.0030660 -2.0030149 -2.0023057 -2.0022830 -2.0021755 -2.0021107 -1.4559488 -0.4208732 -0.3796965 -0.3638910 -0.2379603 -0.2004322 0.2297896 0.2481998 0.3131378 0.3212018 0.3361517 0.3521496 0.3927484 0.4272982 0.4475766 0.4593124 0.4685140 0.4721617 0.5707672 0.5846361 0.6255026 0.6459541 0.7484231 0.8483044 0.8793460 0.9053804 0.9376665 0.9853997 1.0281735 1.0555740 1.1105528 1.1450078 1.1731142 1.1852429 1.1977804 1.2098332 1.2356059 1.2514140 1.2813730 1.2986248 1.3263887 1.3891357 1.4115549 1.4589592 1.4709731 1.5801461 1.6681614 1.7131520 1.7668202 1.8051585 1.8646549 1.8880788 1.9063512 1.9309834 1.9606188 1.9809146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 835.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.54000 1282 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848659 -3.3827449 -3.3822887 -3.3801853 -3.3764099 -3.3759550 -2.0033528 -2.0032821 -2.0032000 -2.0031507 -2.0030830 -2.0030060 -2.0023080 -2.0022746 -2.0021849 -2.0021078 -1.4559639 -0.4166648 -0.3806507 -0.3677368 -0.2388128 -0.1993752 0.2305278 0.2520379 0.3081223 0.3211697 0.3356275 0.3547672 0.3896114 0.4278622 0.4463062 0.4619102 0.4713977 0.4733947 0.5688679 0.5774598 0.6242964 0.6417391 0.7536165 0.8438480 0.8814320 0.9064339 0.9517073 0.9883980 1.0226453 1.0600047 1.1118486 1.1421653 1.1686973 1.1927925 1.1938124 1.2081427 1.2431780 1.2548993 1.2815219 1.2922345 1.3159680 1.3881085 1.4075693 1.4577783 1.4730859 1.5875666 1.6926875 1.7066607 1.7667943 1.8146407 1.8559112 1.8843174 1.9041223 1.9143552 1.9497318 1.9937143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.54000 1283 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850347 -3.3827610 -3.3822727 -3.3800192 -3.3764266 -3.3759386 -2.0033451 -2.0032782 -2.0031962 -2.0031672 -2.0030941 -2.0029982 -2.0023165 -2.0023022 -2.0022055 -2.0021138 -1.4559773 -0.4122183 -0.3814846 -0.3718735 -0.2396029 -0.1984005 0.2305732 0.2568508 0.3030417 0.3217725 0.3346375 0.3569782 0.3870073 0.4289540 0.4447898 0.4641320 0.4729909 0.4745404 0.5685362 0.5716402 0.6209818 0.6386837 0.7599419 0.8361184 0.8853894 0.9097519 0.9617212 0.9985827 1.0083736 1.0659916 1.1198107 1.1397737 1.1606905 1.1914521 1.1961858 1.2095071 1.2451139 1.2562794 1.2824693 1.2849339 1.3120585 1.3741278 1.4073942 1.4623716 1.4814672 1.5980525 1.6962688 1.7191200 1.7695487 1.8071741 1.8376849 1.8695189 1.9059891 1.9265211 1.9427376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.54000 1284 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851637 -3.3827734 -3.3822606 -3.3798912 -3.3764388 -3.3759261 -2.0033237 -2.0032771 -2.0031966 -2.0031713 -2.0030970 -2.0030029 -2.0023076 -2.0022964 -2.0022053 -2.0021144 -1.4559881 -0.4077373 -0.3821573 -0.3761063 -0.2402629 -0.1975877 0.2304062 0.2618104 0.2981897 0.3229411 0.3332275 0.3586792 0.3850171 0.4305567 0.4429604 0.4658870 0.4737265 0.4753274 0.5661888 0.5709894 0.6155013 0.6373385 0.7673903 0.8259294 0.8917586 0.9151000 0.9648156 0.9898596 1.0182907 1.0715646 1.1239619 1.1383441 1.1543504 1.1915136 1.1957986 1.2112624 1.2387520 1.2588962 1.2787620 1.2885360 1.3118154 1.3596943 1.4001696 1.4759967 1.4887745 1.6119445 1.6876125 1.7414375 1.7671641 1.7892768 1.8240227 1.8605339 1.9036637 1.9385716 1.9514277 1.9975044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 669.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.72000 0.54000 1285 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852515 -3.3827817 -3.3822524 -3.3798061 -3.3764471 -3.3759181 -2.0033464 -2.0032756 -2.0031963 -2.0031735 -2.0031046 -2.0030091 -2.0023214 -2.0023048 -2.0022105 -2.0021271 -1.4559957 -0.4036213 -0.3826558 -0.3800229 -0.2407365 -0.1970047 0.2302416 0.2661830 0.2939967 0.3245391 0.3314997 0.3598182 0.3836738 0.4325590 0.4408524 0.4670977 0.4740528 0.4756485 0.5632536 0.5735376 0.6095718 0.6369526 0.7756141 0.8150854 0.8985373 0.9223913 0.9646673 0.9724427 1.0406015 1.0762191 1.1161622 1.1303799 1.1637305 1.1914906 1.1946289 1.2083704 1.2327184 1.2604614 1.2786051 1.2912257 1.3148785 1.3465019 1.3924019 1.4869227 1.4964743 1.6289985 1.6792008 1.7454782 1.7597308 1.7874379 1.8109050 1.8586056 1.9028236 1.9402913 1.9671882 1.9932443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.74000 0.54000 1286 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852951 -3.3827860 -3.3822481 -3.3797636 -3.3764512 -3.3759139 -2.0033499 -2.0032675 -2.0031930 -2.0031766 -2.0031050 -2.0030214 -2.0023180 -2.0023127 -2.0022142 -2.0021293 -1.4559996 -0.4008004 -0.3832407 -0.3824135 -0.2409835 -0.1967004 0.2301520 0.2689812 0.2913151 0.3261717 0.3298170 0.3603839 0.3829994 0.4345460 0.4388254 0.4677145 0.4741710 0.4757254 0.5617666 0.5758098 0.6054859 0.6368838 0.7829125 0.8062651 0.9026851 0.9312918 0.9559286 0.9661700 1.0599205 1.0810156 1.0991162 1.1266934 1.1771761 1.1893037 1.1933233 1.2026434 1.2307413 1.2608649 1.2800032 1.2916073 1.3207984 1.3359738 1.3878093 1.4909083 1.5030968 1.6467448 1.6698510 1.7271129 1.7713314 1.7892856 1.8009513 1.8593759 1.9027295 1.9462498 1.9621376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 911.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.58000 0.06000 0.56000 1287 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836829 -3.3825735 -3.3824590 -3.3813535 -3.3763151 -3.3760507 -2.0033273 -2.0033073 -2.0031951 -2.0031684 -2.0030654 -2.0030306 -2.0022952 -2.0022739 -2.0021848 -2.0020996 -1.4560246 -0.4318203 -0.3765058 -0.3532868 -0.2345444 -0.2062296 0.2203457 0.2521978 0.3229979 0.3251355 0.3329615 0.3439699 0.4056605 0.4315592 0.4491062 0.4500355 0.4546161 0.4657718 0.5802138 0.6107911 0.6332995 0.6606161 0.7434345 0.8340668 0.8792348 0.8992266 0.9469396 0.9700972 0.9954907 1.0577922 1.1181548 1.1348588 1.1433808 1.1824756 1.1921685 1.2175042 1.2197331 1.2447970 1.2916248 1.3005396 1.3243495 1.3887552 1.4250089 1.4691537 1.5398903 1.5794868 1.6235889 1.7124006 1.7189178 1.7805686 1.8410176 1.8842616 1.9294371 1.9537807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.08000 0.56000 1288 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839883 -3.3825443 -3.3824878 -3.3810498 -3.3763443 -3.3760210 -2.0033200 -2.0033022 -2.0031938 -2.0031581 -2.0030629 -2.0030241 -2.0023115 -2.0022676 -2.0021869 -2.0020984 -1.4560708 -0.4291642 -0.3774776 -0.3553098 -0.2355263 -0.2053806 0.2234540 0.2517444 0.3210554 0.3220903 0.3331075 0.3472465 0.4010942 0.4308502 0.4519784 0.4526027 0.4573337 0.4672572 0.5766862 0.6059972 0.6325956 0.6570164 0.7472812 0.8419023 0.8885049 0.8902710 0.9365209 0.9745275 1.0039722 1.0529046 1.1227281 1.1323732 1.1402391 1.1794020 1.2025441 1.2151973 1.2186227 1.2481508 1.2893530 1.3003694 1.3310617 1.3866960 1.4298795 1.4516815 1.5174710 1.5814355 1.6340909 1.7192350 1.7467731 1.7844503 1.8527888 1.8755202 1.9249466 1.9490474 1.9909966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.10000 0.56000 1289 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842713 -3.3825171 -3.3825146 -3.3807694 -3.3763718 -3.3759942 -2.0033250 -2.0032987 -2.0031999 -2.0031581 -2.0030758 -2.0030243 -2.0023096 -2.0022767 -2.0021845 -2.0021153 -1.4561162 -0.4259574 -0.3785260 -0.3578787 -0.2368066 -0.2041582 0.2262216 0.2520273 0.3167839 0.3210809 0.3333886 0.3505805 0.3968344 0.4304634 0.4515909 0.4557530 0.4622907 0.4686189 0.5739112 0.5993266 0.6311988 0.6547343 0.7512716 0.8480558 0.8805221 0.9014087 0.9267250 0.9787823 1.0130022 1.0511366 1.1073713 1.1303888 1.1559954 1.1746202 1.2078349 1.2171712 1.2182785 1.2535371 1.2871803 1.3000638 1.3362293 1.3769269 1.4366167 1.4404792 1.4927504 1.5853842 1.6513346 1.7248251 1.7617761 1.7905739 1.8632256 1.8736819 1.9181140 1.9475688 1.9798249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.12000 0.56000 1290 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845259 -3.3825390 -3.3824925 -3.3805176 -3.3763963 -3.3759697 -2.0033230 -2.0032967 -2.0031989 -2.0031524 -2.0030828 -2.0030224 -2.0023082 -2.0022887 -2.0021869 -2.0021160 -1.4561592 -0.4222617 -0.3795870 -0.3609642 -0.2382685 -0.2026840 0.2281309 0.2535441 0.3120067 0.3206350 0.3335698 0.3538482 0.3929299 0.4305079 0.4507364 0.4588647 0.4668389 0.4698099 0.5721461 0.5913869 0.6306655 0.6520259 0.7554964 0.8511530 0.8754933 0.9037236 0.9298278 0.9806582 1.0194644 1.0515759 1.0964748 1.1293348 1.1680047 1.1719317 1.2046298 1.2157647 1.2284245 1.2593769 1.2856202 1.2988009 1.3325750 1.3749655 1.4245720 1.4486157 1.4704992 1.5903655 1.6728164 1.7262825 1.7615384 1.8078807 1.8614375 1.8820891 1.9084655 1.9384413 1.9816996 1.9861938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.14000 0.56000 1291 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847485 -3.3825601 -3.3824706 -3.3802973 -3.3764183 -3.3759476 -2.0033291 -2.0032883 -2.0031954 -2.0031441 -2.0030841 -2.0030249 -2.0023081 -2.0022849 -2.0021798 -2.0021146 -1.4561986 -0.4181590 -0.3805983 -0.3645143 -0.2397733 -0.2011097 0.2290236 0.2563653 0.3070556 0.3207121 0.3335110 0.3568955 0.3894490 0.4310516 0.4497256 0.4617416 0.4700636 0.4711743 0.5715134 0.5834618 0.6310449 0.6480303 0.7601724 0.8494047 0.8742294 0.8993792 0.9436501 0.9828185 1.0155268 1.0550468 1.0967661 1.1287175 1.1626176 1.1829390 1.2002188 1.2148948 1.2376803 1.2646428 1.2850633 1.2939528 1.3223753 1.3836055 1.4112976 1.4464688 1.4625508 1.5969692 1.6942900 1.7221991 1.7651978 1.8195299 1.8524697 1.8892063 1.8974414 1.9286403 1.9648229 1.9969874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1113.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.68000 0.16000 0.56000 1292 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849360 -3.3825778 -3.3824526 -3.3801124 -3.3764364 -3.3759295 -2.0033317 -2.0032779 -2.0031899 -2.0031547 -2.0030986 -2.0030147 -2.0023189 -2.0022718 -2.0021852 -2.0021091 -1.4562330 -0.4137599 -0.3815034 -0.3684429 -0.2411880 -0.1995877 0.2291785 0.2600703 0.3021357 0.3213385 0.3331187 0.3595657 0.3864592 0.4321343 0.4485325 0.4642625 0.4711476 0.4733177 0.5716398 0.5769856 0.6318523 0.6427775 0.7655541 0.8426954 0.8755948 0.8988587 0.9546343 0.9905922 1.0015638 1.0608377 1.1055773 1.1285690 1.1562448 1.1872607 1.1993281 1.2146707 1.2444371 1.2677261 1.2832886 1.2856239 1.3165428 1.3907021 1.3973210 1.4387253 1.4685665 1.6055755 1.7015331 1.7280121 1.7737998 1.8141709 1.8398170 1.8861560 1.8942399 1.9312306 1.9510798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.18000 0.56000 1293 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3825915 -3.3824382 -3.3799645 -3.3764504 -3.3759153 -2.0033207 -2.0032692 -2.0031973 -2.0031532 -2.0031034 -2.0030053 -2.0023046 -2.0022863 -2.0021802 -2.0021131 -1.4562611 -0.4092296 -0.3822510 -0.3726038 -0.2424002 -0.1982540 0.2289865 0.2640817 0.2974566 0.3224897 0.3323540 0.3617163 0.3840515 0.4337558 0.4470914 0.4663432 0.4717641 0.4745935 0.5693524 0.5755678 0.6321962 0.6372958 0.7718599 0.8327001 0.8791266 0.9023116 0.9584485 0.9833960 1.0074529 1.0668274 1.1120577 1.1325073 1.1501939 1.1848134 1.2029674 1.2150597 1.2461383 1.2662726 1.2762523 1.2874104 1.3157219 1.3822010 1.3886882 1.4447814 1.4742573 1.6164081 1.6949726 1.7455415 1.7792275 1.7951312 1.8298798 1.8819506 1.8987170 1.9297086 1.9534888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.20000 0.56000 1294 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851939 -3.3826022 -3.3824280 -3.3798587 -3.3764610 -3.3759049 -2.0033244 -2.0032704 -2.0031958 -2.0031617 -2.0031068 -2.0030224 -2.0023156 -2.0022969 -2.0021855 -2.0021186 -1.4562820 -0.4048593 -0.3827920 -0.3767276 -0.2433247 -0.1972197 0.2287213 0.2678742 0.2932833 0.3240753 0.3311972 0.3632503 0.3822995 0.4358406 0.4453253 0.4678816 0.4723035 0.4748731 0.5658255 0.5777961 0.6289706 0.6353304 0.7792048 0.8214091 0.8841126 0.9081208 0.9579294 0.9662267 1.0277167 1.0726902 1.1098174 1.1299990 1.1553470 1.1826849 1.2039779 1.2159924 1.2387282 1.2652615 1.2755989 1.2886088 1.3176289 1.3685323 1.3811670 1.4577116 1.4781901 1.6293485 1.6878673 1.7549595 1.7624376 1.7992596 1.8183470 1.8834497 1.9031516 1.9267998 1.9632763 1.9996984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.22000 0.56000 1295 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852591 -3.3826088 -3.3824215 -3.3797944 -3.3764671 -3.3758978 -2.0033253 -2.0032708 -2.0031893 -2.0031608 -2.0031082 -2.0030256 -2.0023144 -2.0023095 -2.0021801 -2.0021135 -1.4562948 -0.4012682 -0.3830532 -0.3802439 -0.2439020 -0.1965657 0.2285250 0.2708503 0.2901018 0.3259308 0.3296810 0.3641472 0.3812494 0.4382450 0.4432192 0.4688348 0.4728642 0.4745286 0.5636236 0.5802047 0.6246001 0.6355869 0.7874354 0.8103689 0.8885370 0.9159018 0.9474779 0.9600088 1.0464874 1.0789433 1.1034900 1.1182923 1.1705008 1.1822413 1.2010384 1.2162133 1.2305282 1.2664799 1.2768975 1.2885044 1.3214587 1.3573771 1.3754062 1.4692186 1.4797228 1.6434699 1.6822200 1.7312934 1.7749816 1.8016363 1.8101103 1.8888688 1.9016863 1.9347442 1.9699246 1.9828785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.24000 0.56000 1296 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852810 -3.3826109 -3.3824197 -3.3797723 -3.3764697 -3.3758956 -2.0033232 -2.0032721 -2.0031898 -2.0031675 -2.0031127 -2.0030338 -2.0023156 -2.0023001 -2.0021964 -2.0021206 -1.4562991 -0.3997369 -0.3829713 -0.3819211 -0.2440981 -0.1963423 0.2284552 0.2720685 0.2888156 0.3276664 0.3280721 0.3644364 0.3809069 0.4404376 0.4411410 0.4691595 0.4732378 0.4741669 0.5628968 0.5812556 0.6228078 0.6357501 0.7936003 0.8031954 0.8902720 0.9220726 0.9385364 0.9595308 1.0551192 1.0846714 1.0963572 1.1129240 1.1799319 1.1824458 1.1961168 1.2157406 1.2277073 1.2669412 1.2777678 1.2878458 1.3239622 1.3524732 1.3733514 1.4746914 1.4790001 1.6515937 1.6789269 1.7208201 1.7833864 1.7947041 1.8108052 1.8935881 1.8980334 1.9440800 1.9671782 1.9757861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 0.56000 1297 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827204 -3.3826266 -3.3824058 -3.3823133 -3.3762146 -3.3761484 -2.0033273 -2.0032825 -2.0031977 -2.0031506 -2.0030541 -2.0030368 -2.0022897 -2.0022850 -2.0021734 -2.0020869 -1.4558940 -0.4360740 -0.3746286 -0.3505862 -0.2336009 -0.2063535 0.2137136 0.2528768 0.3271891 0.3316860 0.3350689 0.3354299 0.4200952 0.4291681 0.4393225 0.4412641 0.4552920 0.4623996 0.5920488 0.6190108 0.6218229 0.6754986 0.7344859 0.8156606 0.8639712 0.9219033 0.9458306 0.9762295 0.9898422 1.0757071 1.0906510 1.1368998 1.1492936 1.1882591 1.1912035 1.2123476 1.2235195 1.2596226 1.2996466 1.3017106 1.3164139 1.3472188 1.4273662 1.5428892 1.5470625 1.5996611 1.6248550 1.6461944 1.7047847 1.7216707 1.8297667 1.9305695 1.9378523 1.9736067 1.9853673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.56000 1298 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827136 -3.3827132 -3.3823201 -3.3823194 -3.3761820 -3.3761809 -2.0033271 -2.0032870 -2.0031943 -2.0031559 -2.0030369 -2.0030298 -2.0022921 -2.0022847 -2.0021683 -2.0020833 -1.4558565 -0.4361781 -0.3744860 -0.3508061 -0.2337313 -0.2058404 0.2133092 0.2519288 0.3284008 0.3323608 0.3340153 0.3357938 0.4232258 0.4249206 0.4403375 0.4408601 0.4547024 0.4625330 0.5953781 0.6122120 0.6243988 0.6744715 0.7334639 0.8176174 0.8624875 0.9188860 0.9462890 0.9797819 0.9890126 1.0777430 1.0946631 1.1341728 1.1543431 1.1882456 1.1918095 1.2116485 1.2237063 1.2606570 1.2985374 1.3051877 1.3131863 1.3471578 1.4254662 1.5396809 1.5721046 1.5849780 1.6124302 1.6523668 1.7037618 1.7187522 1.8260166 1.9312547 1.9382621 1.9798648 1.9818186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 842.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.52000 0.56000 1299 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830568 -3.3827446 -3.3822895 -3.3819781 -3.3762155 -3.3761475 -2.0033319 -2.0032878 -2.0032007 -2.0031578 -2.0030406 -2.0030384 -2.0022963 -2.0022857 -2.0021736 -2.0020834 -1.4558233 -0.4356153 -0.3746098 -0.3515791 -0.2339502 -0.2052049 0.2139875 0.2503610 0.3283257 0.3321386 0.3341709 0.3368123 0.4185484 0.4263988 0.4418088 0.4430584 0.4536656 0.4633605 0.5976860 0.6045887 0.6272793 0.6693636 0.7336469 0.8246535 0.8625097 0.9098908 0.9504986 0.9815849 0.9882060 1.0776998 1.0996797 1.1401297 1.1593430 1.1864756 1.1905880 1.2132152 1.2233890 1.2529059 1.2953776 1.3062260 1.3112216 1.3620516 1.4217041 1.5354100 1.5539698 1.5912683 1.6239717 1.6392456 1.7055909 1.7370794 1.8208013 1.9222433 1.9355624 1.9739987 1.9961404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.56000 1300 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833937 -3.3827769 -3.3822581 -3.3816436 -3.3762485 -3.3761146 -2.0033278 -2.0032894 -2.0032019 -2.0031590 -2.0030468 -2.0030351 -2.0022968 -2.0022852 -2.0021739 -2.0020877 -1.4557947 -0.4343955 -0.3749843 -0.3528978 -0.2342267 -0.2044914 0.2157183 0.2483783 0.3266610 0.3322765 0.3341383 0.3387698 0.4133831 0.4266304 0.4451149 0.4459443 0.4525924 0.4646109 0.5945165 0.6014939 0.6289218 0.6622228 0.7347610 0.8350474 0.8646248 0.8986057 0.9569542 0.9732233 0.9968313 1.0701091 1.1129681 1.1476157 1.1637930 1.1859274 1.1873718 1.2165704 1.2227348 1.2400355 1.2917882 1.3031671 1.3178572 1.3816662 1.4162609 1.5182670 1.5391419 1.5911063 1.6209041 1.6539569 1.7100104 1.7615662 1.8143858 1.9120975 1.9324534 1.9665521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.56000 1301 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837177 -3.3828081 -3.3822274 -3.3813217 -3.3762799 -3.3760831 -2.0033337 -2.0032882 -2.0032078 -2.0031515 -2.0030479 -2.0030306 -2.0022960 -2.0022811 -2.0021738 -2.0020956 -1.4557707 -0.4325399 -0.3755751 -0.3547533 -0.2345645 -0.2037089 0.2183690 0.2462785 0.3247239 0.3301655 0.3355818 0.3411639 0.4084873 0.4260220 0.4480389 0.4491828 0.4529011 0.4660838 0.5870583 0.6015759 0.6284043 0.6556594 0.7365727 0.8455138 0.8702794 0.8882501 0.9561977 0.9725703 1.0051537 1.0622727 1.1284794 1.1497637 1.1651540 1.1830867 1.1912321 1.2188552 1.2205670 1.2310051 1.2883149 1.3022020 1.3258068 1.3967687 1.4134970 1.4923877 1.5305870 1.5879003 1.6115278 1.6859595 1.7158920 1.7824403 1.8098977 1.9042197 1.9290852 1.9600365 1.9980916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1208.436 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.58000 0.56000 1302 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840244 -3.3828377 -3.3821987 -3.3810182 -3.3763092 -3.3760537 -2.0033297 -2.0032859 -2.0032057 -2.0031418 -2.0030516 -2.0030212 -2.0023036 -2.0022715 -2.0021722 -2.0020971 -1.4557513 -0.4300813 -0.3763327 -0.3571315 -0.2349828 -0.2028501 0.2216641 0.2444477 0.3227528 0.3272368 0.3369029 0.3438486 0.4039311 0.4252885 0.4485381 0.4513862 0.4570716 0.4676374 0.5799192 0.5995040 0.6261742 0.6510538 0.7390054 0.8516116 0.8812278 0.8816135 0.9469419 0.9798266 1.0127416 1.0578751 1.1379663 1.1478722 1.1638505 1.1810324 1.2009908 1.2114112 1.2200173 1.2340711 1.2853523 1.3019839 1.3347066 1.3916404 1.4272544 1.4681160 1.5175308 1.5826459 1.6160124 1.7109689 1.7290094 1.7854307 1.8189857 1.8988076 1.9268528 1.9546762 1.9851221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.60000 0.56000 1303 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843074 -3.3828651 -3.3821719 -3.3807390 -3.3763365 -3.3760263 -2.0033317 -2.0032843 -2.0032038 -2.0031444 -2.0030580 -2.0030170 -2.0023129 -2.0022809 -2.0021735 -2.0021020 -1.4557361 -0.4270642 -0.3771984 -0.3600104 -0.2354949 -0.2019116 0.2250839 0.2434329 0.3203024 0.3244229 0.3377478 0.3466921 0.3997495 0.4247497 0.4474354 0.4542513 0.4619649 0.4691622 0.5737638 0.5942672 0.6242509 0.6475263 0.7421247 0.8522598 0.8797003 0.8963173 0.9382308 0.9845959 1.0207614 1.0575703 1.1275997 1.1530780 1.1670111 1.1814909 1.2032756 1.2084341 1.2223488 1.2406458 1.2827417 1.3019236 1.3403784 1.3834440 1.4396937 1.4508849 1.5011183 1.5793981 1.6305679 1.7175878 1.7573032 1.7784035 1.8336975 1.8948661 1.9240025 1.9518909 1.9698664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.56000 1304 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845626 -3.3828898 -3.3821474 -3.3804867 -3.3763607 -3.3760023 -2.0033285 -2.0032810 -2.0032019 -2.0031538 -2.0030525 -2.0030137 -2.0023082 -2.0022906 -2.0021784 -2.0021023 -1.4557246 -0.4235476 -0.3781097 -0.3633542 -0.2360929 -0.2009117 0.2277762 0.2440162 0.3166210 0.3227740 0.3380521 0.3495232 0.3959786 0.4245558 0.4461416 0.4570598 0.4663737 0.4705626 0.5689737 0.5869324 0.6231502 0.6438373 0.7460906 0.8502958 0.8810242 0.9095949 0.9352221 0.9858057 1.0282151 1.0595991 1.1164542 1.1526442 1.1734187 1.1850357 1.1963912 1.2084798 1.2306981 1.2468786 1.2808645 1.3013079 1.3343297 1.3859468 1.4257917 1.4609849 1.4846235 1.5799375 1.6509531 1.7170857 1.7714579 1.7865961 1.8454727 1.8912457 1.9142902 1.9427777 1.9625433 1.9798793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.56000 1305 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847857 -3.3829124 -3.3821259 -3.3802669 -3.3763827 -3.3759807 -2.0033299 -2.0032964 -2.0032010 -2.0031581 -2.0030622 -2.0030051 -2.0023088 -2.0022877 -2.0021799 -2.0021133 -1.4557163 -0.4196083 -0.3790056 -0.3671078 -0.2367429 -0.1998934 0.2290679 0.2467070 0.3120793 0.3221944 0.3378050 0.3521749 0.3926590 0.4247954 0.4447347 0.4596639 0.4698978 0.4717572 0.5658423 0.5792991 0.6216675 0.6399163 0.7510876 0.8473978 0.8827072 0.9147854 0.9436702 0.9870984 1.0285970 1.0631908 1.1132537 1.1504657 1.1744417 1.1893146 1.1932286 1.2063398 1.2397200 1.2512529 1.2804216 1.2984239 1.3215297 1.3913787 1.4145866 1.4689603 1.4753749 1.5844922 1.6747233 1.7112248 1.7705142 1.8057865 1.8528349 1.8869815 1.9010560 1.9218031 1.9536897 1.9861147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.56000 1306 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849734 -3.3829303 -3.3821081 -3.3800826 -3.3764016 -3.3759623 -2.0033529 -2.0032939 -2.0031973 -2.0031653 -2.0030613 -2.0029923 -2.0023166 -2.0022876 -2.0021956 -2.0021063 -1.4557106 -0.4153491 -0.3798332 -0.3711829 -0.2373921 -0.1989203 0.2292782 0.2509268 0.3072667 0.3223719 0.3370260 0.3545026 0.3898438 0.4255233 0.4431592 0.4619716 0.4722662 0.4727693 0.5644820 0.5726615 0.6183297 0.6367626 0.7572485 0.8425753 0.8850504 0.9174439 0.9542104 0.9941380 1.0182537 1.0691638 1.1193772 1.1480487 1.1690684 1.1876316 1.1956172 1.2072493 1.2443338 1.2542440 1.2826383 1.2908018 1.3138138 1.3817512 1.4151275 1.4666419 1.4838765 1.5931140 1.6996927 1.7022976 1.7725928 1.8112395 1.8448889 1.8736134 1.9058491 1.9113662 1.9449594 1.9978236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.68000 0.56000 1307 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851232 -3.3829444 -3.3820943 -3.3799351 -3.3764157 -3.3759479 -2.0033314 -2.0032885 -2.0031948 -2.0031671 -2.0030841 -2.0029923 -2.0023121 -2.0023032 -2.0022048 -2.0021097 -1.4557069 -0.4109218 -0.3805608 -0.3754250 -0.2379794 -0.1980646 0.2290768 0.2556555 0.3025658 0.3231823 0.3357635 0.3563899 0.3875956 0.4267495 0.4413570 0.4638846 0.4732721 0.4738476 0.5639829 0.5685240 0.6127138 0.6350623 0.7645424 0.8348725 0.8898961 0.9214237 0.9587059 1.0003989 1.0118708 1.0754329 1.1287514 1.1458467 1.1595418 1.1870360 1.1954111 1.2106221 1.2404935 1.2582138 1.2830732 1.2876520 1.3117808 1.3667482 1.4107172 1.4765803 1.4913810 1.6056551 1.6930260 1.7237402 1.7740213 1.7981708 1.8321335 1.8582775 1.9045934 1.9309489 1.9409993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.56000 1308 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852319 -3.3829550 -3.3820841 -3.3798289 -3.3764260 -3.3759377 -2.0033389 -2.0032880 -2.0031973 -2.0031718 -2.0030933 -2.0030014 -2.0023276 -2.0023043 -2.0022091 -2.0021174 -1.4557047 -0.4065931 -0.3813146 -0.3794110 -0.2384466 -0.1973959 0.2288266 0.2600513 0.2983884 0.3245062 0.3341271 0.3577669 0.3859615 0.4284012 0.4393326 0.4653117 0.4737579 0.4743984 0.5617231 0.5693616 0.6060160 0.6343713 0.7726573 0.8253003 0.8969157 0.9266654 0.9595065 0.9831268 1.0328881 1.0806122 1.1289763 1.1410433 1.1593051 1.1860492 1.1952878 1.2104410 1.2344373 1.2609076 1.2801217 1.2935515 1.3127127 1.3519517 1.4022194 1.4907900 1.4971428 1.6221441 1.6843978 1.7438389 1.7619919 1.7867172 1.8204773 1.8518103 1.9038969 1.9372310 1.9568201 1.9988478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1027.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.72000 0.56000 1309 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852977 -3.3829614 -3.3820779 -3.3797643 -3.3764323 -3.3759316 -2.0033495 -2.0032867 -2.0031946 -2.0031745 -2.0030963 -2.0030046 -2.0023260 -2.0023064 -2.0022104 -2.0021251 -1.4557035 -0.4029560 -0.3835646 -0.3810542 -0.2387468 -0.1969705 0.2286574 0.2633107 0.2953216 0.3260600 0.3323944 0.3585975 0.3849741 0.4302240 0.4372981 0.4661985 0.4740661 0.4744805 0.5596880 0.5722096 0.6000897 0.6341257 0.7805138 0.8160972 0.9033882 0.9335207 0.9592092 0.9667746 1.0551766 1.0843711 1.1136008 1.1376282 1.1714404 1.1847866 1.1945132 1.2045283 1.2322003 1.2614570 1.2806593 1.2973066 1.3176380 1.3384707 1.3953245 1.4985334 1.5039259 1.6417813 1.6756783 1.7349585 1.7643759 1.7853063 1.8088235 1.8512795 1.9043793 1.9420662 1.9622462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.74000 0.56000 1310 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853193 -3.3829642 -3.3820755 -3.3797435 -3.3764344 -3.3759293 -2.0033641 -2.0032990 -2.0031909 -2.0031692 -2.0030971 -2.0030120 -2.0023375 -2.0023140 -2.0022157 -2.0021255 -1.4557031 -0.4013605 -0.3850507 -0.3812510 -0.2388502 -0.1968244 0.2285998 0.2645541 0.2941517 0.3269547 0.3314409 0.3588748 0.3846411 0.4312595 0.4361935 0.4664928 0.4742306 0.4744035 0.5589770 0.5737794 0.5974973 0.6340666 0.7845082 0.8115786 0.9059975 0.9391383 0.9563277 0.9602737 1.0681811 1.0869351 1.1007822 1.1366234 1.1821373 1.1835886 1.1893963 1.2015963 1.2321319 1.2613069 1.2813996 1.2980304 1.3264735 1.3270620 1.3927040 1.4999584 1.5077215 1.6579795 1.6654695 1.7243342 1.7735055 1.7821138 1.8037937 1.8515647 1.9047389 1.9509119 1.9533015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.06000 0.58000 1311 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838208 -3.3827309 -3.3822996 -3.3812145 -3.3763470 -3.3760192 -2.0033193 -2.0033023 -2.0031938 -2.0031667 -2.0030656 -2.0030263 -2.0023117 -2.0022700 -2.0021875 -2.0021002 -1.4561919 -0.4298677 -0.3777129 -0.3535690 -0.2358418 -0.2061823 0.2234008 0.2542919 0.3213491 0.3214324 0.3320281 0.3464330 0.4016951 0.4336593 0.4517169 0.4523619 0.4561419 0.4672501 0.5763420 0.6115627 0.6358072 0.6611968 0.7470520 0.8339046 0.8869879 0.8972231 0.9373129 0.9711804 0.9965332 1.0551919 1.1209586 1.1252091 1.1356298 1.1787974 1.1963128 1.2164103 1.2179809 1.2501191 1.2910050 1.2989575 1.3257050 1.3851516 1.4322258 1.4553168 1.5261250 1.5781600 1.6327035 1.7116759 1.7431963 1.7879183 1.8595377 1.8752881 1.9209856 1.9539791 1.9918625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.08000 0.58000 1312 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841151 -3.3827024 -3.3823272 -3.3809221 -3.3763757 -3.3759909 -2.0033209 -2.0032985 -2.0031919 -2.0031594 -2.0030786 -2.0030275 -2.0023165 -2.0022825 -2.0021894 -2.0021067 -1.4562692 -0.4268244 -0.3788662 -0.3556756 -0.2373693 -0.2049805 0.2265235 0.2544712 0.3174532 0.3203544 0.3317790 0.3498697 0.3973139 0.4330886 0.4533963 0.4551687 0.4601691 0.4687492 0.5740854 0.6052822 0.6352331 0.6588694 0.7509594 0.8411772 0.8876487 0.8975197 0.9254165 0.9761635 1.0063256 1.0507704 1.1134130 1.1216594 1.1441141 1.1732727 1.2041792 1.2149488 1.2200692 1.2542669 1.2888560 1.2985154 1.3317713 1.3740838 1.4400696 1.4445418 1.4998852 1.5837581 1.6470152 1.7176711 1.7595250 1.7934141 1.8644641 1.8783744 1.9150286 1.9505731 1.9823927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.10000 0.58000 1313 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843840 -3.3826763 -3.3823527 -3.3806550 -3.3764019 -3.3759653 -2.0033227 -2.0032952 -2.0031987 -2.0031591 -2.0030860 -2.0030260 -2.0023084 -2.0022736 -2.0021867 -2.0021168 -1.4563421 -0.4232663 -0.3800443 -0.3583363 -0.2391135 -0.2034654 0.2289610 0.2555898 0.3129618 0.3197205 0.3317221 0.3533299 0.3932382 0.4329329 0.4530134 0.4584548 0.4650213 0.4700845 0.5727705 0.5974539 0.6345710 0.6568904 0.7549003 0.8470034 0.8804819 0.9009954 0.9231822 0.9799798 1.0155644 1.0488111 1.0983103 1.1198700 1.1596951 1.1676398 1.2053649 1.2139353 1.2274015 1.2592923 1.2869420 1.2974126 1.3325483 1.3658719 1.4338018 1.4495176 1.4753986 1.5891409 1.6665331 1.7228531 1.7591287 1.8073905 1.8605551 1.8885873 1.9084343 1.9415222 1.9831390 1.9995265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.12000 0.58000 1314 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846230 -3.3826530 -3.3823749 -3.3804185 -3.3764251 -3.3759423 -2.0033264 -2.0032860 -2.0031980 -2.0031584 -2.0030915 -2.0030244 -2.0023077 -2.0022830 -2.0021910 -2.0021161 -1.4564089 -0.4192673 -0.3811827 -0.3615158 -0.2409222 -0.2017944 0.2303704 0.2579656 0.3081709 0.3195469 0.3316399 0.3566654 0.3895230 0.4332611 0.4523478 0.4615527 0.4689958 0.4713882 0.5725298 0.5890756 0.6346834 0.6538867 0.7590443 0.8495123 0.8764246 0.8936646 0.9364745 0.9822506 1.0178917 1.0495143 1.0917065 1.1190889 1.1586943 1.1757371 1.2017602 1.2140298 1.2360296 1.2642879 1.2857888 1.2936170 1.3234139 1.3713304 1.4230681 1.4479859 1.4634488 1.5951250 1.6875557 1.7240558 1.7578002 1.8199675 1.8548870 1.8882199 1.9007485 1.9332032 1.9773446 1.9969870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.14000 0.58000 1315 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848282 -3.3826328 -3.3823943 -3.3802151 -3.3764451 -3.3759219 -2.0033263 -2.0032769 -2.0031932 -2.0031450 -2.0030967 -2.0030311 -2.0023083 -2.0022810 -2.0021805 -2.0021196 -1.4564676 -0.4149240 -0.3822203 -0.3651499 -0.2426492 -0.2001274 0.2308554 0.2614214 0.3032656 0.3198939 0.3313901 0.3597059 0.3862534 0.4341237 0.4514866 0.4643375 0.4711209 0.4732665 0.5732433 0.5814139 0.6354917 0.6493801 0.7636731 0.8459705 0.8758339 0.8897112 0.9517417 0.9857979 1.0079748 1.0536410 1.0961765 1.1192411 1.1522146 1.1844018 1.1982801 1.2144087 1.2435386 1.2683519 1.2833393 1.2857674 1.3159890 1.3815278 1.4109733 1.4342710 1.4689447 1.6024986 1.6997711 1.7279192 1.7638178 1.8209454 1.8449309 1.8821325 1.8895174 1.9388297 1.9597080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 890.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.70000 0.16000 0.58000 1316 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3826163 -3.3824100 -3.3800487 -3.3764617 -3.3759059 -2.0033290 -2.0032684 -2.0031950 -2.0031575 -2.0031079 -2.0030153 -2.0023262 -2.0022779 -2.0021888 -2.0021118 -1.4565168 -0.4103747 -0.3831004 -0.3691290 -0.2441705 -0.1986091 0.2307916 0.2654783 0.2984103 0.3207586 0.3308779 0.3622805 0.3835119 0.4355369 0.4503822 0.4667099 0.4720113 0.4749962 0.5725767 0.5774991 0.6366618 0.6435961 0.7690803 0.8367977 0.8779964 0.8918283 0.9614594 0.9906659 0.9966652 1.0588639 1.1024238 1.1231854 1.1464642 1.1831683 1.2005644 1.2151045 1.2477528 1.2680810 1.2736839 1.2855897 1.3138317 1.3846664 1.3974789 1.4329040 1.4745196 1.6114337 1.6960631 1.7432828 1.7736525 1.8039766 1.8334654 1.8816229 1.8852396 1.9359752 1.9573556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.18000 0.58000 1317 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851254 -3.3826040 -3.3824222 -3.3799210 -3.3764739 -3.3758926 -2.0033122 -2.0032673 -2.0031941 -2.0031563 -2.0031082 -2.0030265 -2.0023040 -2.0022837 -2.0021788 -2.0021105 -1.4565550 -0.4058413 -0.3837664 -0.3732593 -0.2453897 -0.1973607 0.2305279 0.2696842 0.2937580 0.3220668 0.3300621 0.3642414 0.3814106 0.4374601 0.4489688 0.4685723 0.4726654 0.4757325 0.5683855 0.5796041 0.6372756 0.6378650 0.7755049 0.8252182 0.8819361 0.8976885 0.9637801 0.9732150 1.0139376 1.0644559 1.1009623 1.1278647 1.1469768 1.1789109 1.2039634 1.2160047 1.2431085 1.2637535 1.2742398 1.2857270 1.3147315 1.3768020 1.3865804 1.4443284 1.4782393 1.6219922 1.6894759 1.7580170 1.7666742 1.7973405 1.8212523 1.8798392 1.8948346 1.9248685 1.9641600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.20000 0.58000 1318 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852131 -3.3825958 -3.3824305 -3.3798355 -3.3764820 -3.3758844 -2.0033191 -2.0032652 -2.0031884 -2.0031587 -2.0031164 -2.0030345 -2.0023110 -2.0022978 -2.0021806 -2.0021124 -1.4565811 -0.4017515 -0.3841507 -0.3771563 -0.2462384 -0.1964756 0.2302698 0.2736758 0.2895025 0.3236645 0.3289376 0.3655146 0.3800134 0.4397410 0.4471985 0.4698561 0.4733271 0.4755830 0.5651890 0.5826536 0.6315604 0.6388297 0.7831155 0.8133534 0.8859943 0.9060573 0.9534489 0.9661610 1.0331406 1.0705452 1.0956738 1.1185776 1.1611947 1.1763899 1.2033128 1.2169737 1.2324968 1.2652418 1.2757256 1.2844808 1.3175358 1.3657638 1.3796843 1.4584224 1.4793822 1.6339285 1.6837830 1.7413911 1.7704416 1.8066568 1.8099603 1.8811017 1.9068131 1.9185349 1.9665326 1.9917433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.22000 0.58000 1319 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852562 -3.3825914 -3.3824346 -3.3797923 -3.3764861 -3.3758800 -2.0032978 -2.0032619 -2.0031780 -2.0031558 -2.0031161 -2.0030335 -2.0023058 -2.0022959 -2.0021660 -2.0021133 -1.4565944 -0.3990287 -0.3841978 -0.3799324 -0.2466730 -0.1960169 0.2301227 0.2767691 0.2862817 0.3252244 0.3276709 0.3661194 0.3793332 0.4420445 0.4452197 0.4705153 0.4740662 0.4749390 0.5636026 0.5848239 0.6279996 0.6393637 0.7920006 0.8021464 0.8884283 0.9155999 0.9392793 0.9657181 1.0474499 1.0764021 1.0909794 1.1069273 1.1732736 1.1790397 1.1972726 1.2171686 1.2265190 1.2667798 1.2779943 1.2821157 1.3204883 1.3584626 1.3761416 1.4697719 1.4770707 1.6442070 1.6799220 1.7240035 1.7805949 1.7967574 1.8153196 1.8837833 1.9059488 1.9313854 1.9572265 1.9829741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.58000 1320 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828769 -3.3827839 -3.3822494 -3.3821578 -3.3762503 -3.3761155 -2.0033306 -2.0032987 -2.0032038 -2.0031707 -2.0030648 -2.0030384 -2.0023034 -2.0022815 -2.0022003 -2.0020946 -1.4559529 -0.4354218 -0.3750285 -0.3506727 -0.2334508 -0.2070662 0.2150407 0.2539886 0.3255270 0.3294566 0.3349113 0.3374227 0.4156701 0.4336602 0.4389581 0.4430478 0.4556022 0.4629308 0.5862986 0.6221403 0.6250855 0.6733788 0.7366902 0.8168539 0.8677034 0.9208589 0.9464399 0.9760673 0.9866476 1.0764344 1.0845294 1.1378424 1.1471395 1.1847187 1.1894031 1.2148993 1.2229052 1.2533073 1.2972958 1.3008264 1.3155142 1.3612191 1.4293255 1.5185607 1.5487651 1.6014590 1.6298107 1.6543507 1.7040800 1.7394237 1.8342399 1.9167699 1.9315199 1.9734684 1.9928432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1268.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1084.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.48000 0.58000 1321 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828702 -3.3825563 -3.3824771 -3.3821640 -3.3762149 -3.3761486 -2.0033207 -2.0032880 -2.0031981 -2.0031656 -2.0030511 -2.0030361 -2.0022981 -2.0022854 -2.0021742 -2.0020849 -1.4558764 -0.4359821 -0.3745622 -0.3508360 -0.2333058 -0.2065738 0.2137659 0.2527933 0.3273067 0.3312859 0.3340481 0.3368137 0.4197762 0.4282906 0.4402449 0.4415766 0.4550092 0.4624296 0.5896187 0.6167574 0.6261960 0.6728581 0.7348119 0.8184573 0.8647414 0.9191734 0.9469896 0.9793841 0.9885332 1.0767586 1.0916167 1.1355066 1.1477844 1.1855314 1.1915071 1.2148202 1.2233026 1.2562067 1.2977479 1.3034233 1.3145364 1.3548485 1.4272950 1.5412172 1.5502048 1.5999666 1.6251429 1.6478535 1.7049704 1.7209224 1.8293210 1.9196562 1.9355564 1.9769507 1.9904315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.58000 1322 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829019 -3.3829010 -3.3821334 -3.3821328 -3.3761821 -3.3761809 -2.0033311 -2.0032908 -2.0031988 -2.0031581 -2.0030362 -2.0030284 -2.0022938 -2.0022875 -2.0021683 -2.0020834 -1.4558038 -0.4358762 -0.3743593 -0.3515488 -0.2333253 -0.2058780 0.2135413 0.2509391 0.3291427 0.3312847 0.3335360 0.3374044 0.4221224 0.4231674 0.4418130 0.4423028 0.4538435 0.4627077 0.5919642 0.6095981 0.6286042 0.6681663 0.7342015 0.8251126 0.8632373 0.9112617 0.9510097 0.9818874 0.9891755 1.0813284 1.0958585 1.1350517 1.1543821 1.1842486 1.1919112 1.2155478 1.2236765 1.2521608 1.2959218 1.3069298 1.3105426 1.3627584 1.4233010 1.5395295 1.5713241 1.5881732 1.6107046 1.6530657 1.7027179 1.7237516 1.8234879 1.9148270 1.9330169 1.9831267 1.9935766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.58000 1323 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832435 -3.3829348 -3.3821019 -3.3817934 -3.3762151 -3.3761479 -2.0033354 -2.0032985 -2.0032052 -2.0031614 -2.0030396 -2.0030370 -2.0022975 -2.0022934 -2.0021731 -2.0020831 -1.4557363 -0.4351082 -0.3744198 -0.3528002 -0.2334307 -0.2050760 0.2144036 0.2485997 0.3284673 0.3319016 0.3340334 0.3384139 0.4171459 0.4238480 0.4440048 0.4448232 0.4524254 0.4635572 0.5914048 0.6044310 0.6300330 0.6608092 0.7347041 0.8357182 0.8634501 0.9004043 0.9583406 0.9741543 0.9980040 1.0778933 1.1055277 1.1412699 1.1611689 1.1834105 1.1899862 1.2172413 1.2235795 1.2412318 1.2928533 1.3041693 1.3149875 1.3800360 1.4174147 1.5341980 1.5552394 1.5913387 1.6239154 1.6397254 1.7079439 1.7413491 1.8163074 1.9071344 1.9296262 1.9766084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.58000 1324 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835750 -3.3829668 -3.3820708 -3.3814648 -3.3762473 -3.3761154 -2.0033338 -2.0032993 -2.0032096 -2.0031517 -2.0030438 -2.0030327 -2.0022976 -2.0022840 -2.0021731 -2.0020955 -1.4556745 -0.4336924 -0.3747234 -0.3545778 -0.2335884 -0.2042194 0.2162992 0.2460378 0.3263921 0.3319575 0.3351631 0.3400911 0.4120755 0.4236832 0.4466873 0.4480231 0.4515905 0.4647595 0.5863381 0.6027565 0.6294469 0.6534044 0.7360661 0.8477502 0.8661415 0.8900071 0.9617183 0.9709474 1.0066470 1.0695204 1.1201754 1.1471415 1.1662943 1.1834354 1.1886014 1.2190610 1.2232769 1.2291905 1.2892524 1.3026593 1.3224901 1.3984632 1.4113891 1.5178209 1.5386953 1.5924270 1.6209620 1.6554169 1.7148936 1.7638302 1.8079802 1.9004366 1.9266788 1.9696335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.58000 1325 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838916 -3.3829974 -3.3820408 -3.3811512 -3.3762775 -3.3760844 -2.0033354 -2.0032903 -2.0032067 -2.0031446 -2.0030409 -2.0030253 -2.0022955 -2.0022796 -2.0021679 -2.0020949 -1.4556191 -0.4316545 -0.3752323 -0.3568662 -0.2338003 -0.2033236 0.2190643 0.2435721 0.3243250 0.3299168 0.3371682 0.3421880 0.4073678 0.4230392 0.4477327 0.4499066 0.4546049 0.4661514 0.5794856 0.6011349 0.6265495 0.6481379 0.7381464 0.8550838 0.8745644 0.8833631 0.9531420 0.9800555 1.0134789 1.0634513 1.1337798 1.1482454 1.1681880 1.1792383 1.1961955 1.2137317 1.2196305 1.2307026 1.2860731 1.3023931 1.3315943 1.3958870 1.4244116 1.4933169 1.5276311 1.5933663 1.6108739 1.6877378 1.7218452 1.7832223 1.8012954 1.8961839 1.9243573 1.9635482 1.9963736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.58000 1326 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841872 -3.3830264 -3.3820132 -3.3808602 -3.3763059 -3.3760565 -2.0033347 -2.0032973 -2.0032065 -2.0031472 -2.0030501 -2.0030193 -2.0023151 -2.0022835 -2.0021762 -2.0021045 -1.4555704 -0.4290323 -0.3758957 -0.3596447 -0.2340839 -0.2023874 0.2223607 0.2416081 0.3221668 0.3272543 0.3387259 0.3446023 0.4030471 0.4223928 0.4464695 0.4524607 0.4594205 0.4676017 0.5728538 0.5966397 0.6234761 0.6446149 0.7409670 0.8547000 0.8810685 0.8906610 0.9445068 0.9871096 1.0195036 1.0621105 1.1340429 1.1520722 1.1662797 1.1799506 1.2042961 1.2053857 1.2198263 1.2367764 1.2830079 1.3023636 1.3401535 1.3854166 1.4424407 1.4702418 1.5142117 1.5881347 1.6178811 1.7137302 1.7334058 1.7841602 1.8099758 1.8940463 1.9225285 1.9587341 1.9806908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1274.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 663.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.60000 0.58000 1327 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844566 -3.3830534 -3.3819872 -3.3805935 -3.3763318 -3.3760303 -2.0033275 -2.0032863 -2.0032030 -2.0031549 -2.0030421 -2.0030030 -2.0023057 -2.0022784 -2.0021730 -2.0021015 -1.4555284 -0.4258752 -0.3766548 -0.3628817 -0.2344496 -0.2014124 0.2255265 0.2407805 0.3194120 0.3249177 0.3395757 0.3472184 0.3991449 0.4219849 0.4449421 0.4551079 0.4640474 0.4690134 0.5672304 0.5893551 0.6216252 0.6412672 0.7446733 0.8518706 0.8830784 0.9073245 0.9381360 0.9888705 1.0268925 1.0642920 1.1235893 1.1562789 1.1682596 1.1848555 1.1966875 1.2084788 1.2258390 1.2430737 1.2809262 1.3025687 1.3403554 1.3824926 1.4436970 1.4646303 1.4990522 1.5840282 1.6349133 1.7197279 1.7590520 1.7794812 1.8233063 1.8926886 1.9181421 1.9528896 1.9665566 1.9885299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 642.445 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.62000 0.58000 1328 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846969 -3.3830769 -3.3819647 -3.3803574 -3.3763549 -3.3760073 -2.0033318 -2.0032842 -2.0032019 -2.0031672 -2.0030489 -2.0030041 -2.0023098 -2.0022907 -2.0021908 -2.0021026 -1.4554930 -0.4222488 -0.3774500 -0.3665315 -0.2348892 -0.2004202 0.2275557 0.2419577 0.3156748 0.3236008 0.3397277 0.3498126 0.3956779 0.4219398 0.4433488 0.4576412 0.4679631 0.4703010 0.5630683 0.5812128 0.6198148 0.6376543 0.7494568 0.8494202 0.8850114 0.9206323 0.9379513 0.9885253 1.0315977 1.0676528 1.1165899 1.1551778 1.1732758 1.1890207 1.1915785 1.2065433 1.2351777 1.2478825 1.2797182 1.3016801 1.3285633 1.3898761 1.4283651 1.4771442 1.4847212 1.5845973 1.6564959 1.7160069 1.7727152 1.7899955 1.8346378 1.8900820 1.9068358 1.9333147 1.9574184 1.9824835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.64000 0.58000 1329 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849028 -3.3830969 -3.3819452 -3.3801553 -3.3763749 -3.3759871 -2.0033554 -2.0032811 -2.0031980 -2.0031603 -2.0030558 -2.0029962 -2.0023260 -2.0022819 -2.0021970 -2.0020939 -1.4554642 -0.4182381 -0.3782275 -0.3705214 -0.2353713 -0.1994534 0.2281037 0.2452504 0.3113352 0.3232303 0.3392421 0.3522014 0.3926928 0.4223332 0.4416670 0.4599501 0.4707541 0.4715143 0.5606399 0.5737862 0.6164041 0.6345159 0.7554543 0.8468349 0.8863906 0.9256311 0.9463005 0.9920660 1.0266321 1.0729089 1.1187495 1.1534462 1.1748597 1.1820354 1.1967180 1.2058064 1.2419753 1.2517303 1.2807686 1.2974204 1.3169227 1.3898173 1.4223012 1.4749336 1.4887449 1.5901230 1.6801775 1.7080467 1.7750364 1.8051595 1.8423317 1.8801327 1.8969921 1.9154463 1.9470111 1.9938229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.58000 1330 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850727 -3.3831131 -3.3819297 -3.3799894 -3.3763915 -3.3759709 -2.0033498 -2.0032931 -2.0031983 -2.0031660 -2.0030615 -2.0029977 -2.0023220 -2.0023097 -2.0021962 -2.0021105 -1.4554416 -0.4139614 -0.3789633 -0.3747200 -0.2358482 -0.1985705 0.2278897 0.2496028 0.3068912 0.3235977 0.3381912 0.3542340 0.3902295 0.4231957 0.4398421 0.4619488 0.4719448 0.4730066 0.5597311 0.5682276 0.6107018 0.6325665 0.7626426 0.8422093 0.8892106 0.9289203 0.9523027 1.0029659 1.0144019 1.0795372 1.1277862 1.1517746 1.1676888 1.1792051 1.1973740 1.2094793 1.2404947 1.2573619 1.2845728 1.2893549 1.3124714 1.3770806 1.4206541 1.4774911 1.4973845 1.6003857 1.6959813 1.7071046 1.7772223 1.8050382 1.8370620 1.8615114 1.9018057 1.9145665 1.9410412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.58000 1331 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852017 -3.3831257 -3.3819175 -3.3798616 -3.3764036 -3.3759583 -2.0033297 -2.0032911 -2.0031932 -2.0031686 -2.0030771 -2.0029897 -2.0023148 -2.0022965 -2.0022037 -2.0021072 -1.4554249 -0.4096070 -0.3800305 -0.3785324 -0.2362662 -0.1978363 0.2275224 0.2539676 0.3027809 0.3245660 0.3366956 0.3558211 0.3883485 0.4244936 0.4378568 0.4635410 0.4725284 0.4739389 0.5587241 0.5663758 0.6034956 0.6315867 0.7707481 0.8348750 0.8948862 0.9329036 0.9539674 0.9940633 1.0257779 1.0854394 1.1361558 1.1493169 1.1596129 1.1768951 1.1980520 1.2117064 1.2350055 1.2618231 1.2824024 1.2927796 1.3120133 1.3617968 1.4131759 1.4899379 1.5036370 1.6154498 1.6885649 1.7280230 1.7738580 1.7903841 1.8290998 1.8480260 1.9030553 1.9280164 1.9457674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.58000 1332 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852890 -3.3831348 -3.3819092 -3.3797766 -3.3764125 -3.3759503 -2.0033512 -2.0033000 -2.0031955 -2.0031738 -2.0030843 -2.0029897 -2.0023291 -2.0023024 -2.0022083 -2.0021200 -1.4554139 -0.4055482 -0.3833834 -0.3796045 -0.2365761 -0.1973095 0.2272310 0.2575449 0.2994889 0.3259125 0.3349831 0.3568987 0.3870731 0.4260629 0.4358342 0.4646459 0.4728542 0.4742758 0.5567822 0.5686089 0.5961590 0.6311113 0.7789897 0.8263464 0.9020009 0.9378367 0.9541755 0.9771091 1.0480264 1.0895318 1.1272554 1.1471803 1.1659465 1.1741848 1.1982411 1.2074467 1.2324876 1.2629497 1.2814794 1.3000521 1.3137032 1.3472255 1.4046415 1.5027351 1.5076609 1.6344756 1.6807611 1.7398166 1.7595694 1.7851431 1.8177746 1.8442273 1.9039183 1.9344936 1.9592547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.58000 1333 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831391 -3.3819050 -3.3797340 -3.3764168 -3.3759461 -2.0033581 -2.0033002 -2.0031941 -2.0031759 -2.0030880 -2.0029959 -2.0023310 -2.0023120 -2.0022099 -2.0021263 -1.4554085 -0.4027040 -0.3861564 -0.3798637 -0.2367409 -0.1970345 0.2270811 0.2596059 0.2975984 0.3271058 0.3336029 0.3574418 0.3864293 0.4273977 0.4342747 0.4652161 0.4730061 0.4743366 0.5555206 0.5717412 0.5906905 0.6309119 0.7852152 0.8197330 0.9071599 0.9440374 0.9544577 0.9628990 1.0685745 1.0906079 1.1111266 1.1467463 1.1724378 1.1786052 1.1926526 1.2033576 1.2328552 1.2624684 1.2824664 1.3040351 1.3191368 1.3352465 1.3993390 1.5095985 1.5103371 1.6552364 1.6715429 1.7258030 1.7693144 1.7803169 1.8089316 1.8439542 1.9047476 1.9430512 1.9568716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.06000 0.60000 1334 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839531 -3.3828876 -3.3821409 -3.3810803 -3.3763788 -3.3759887 -2.0033186 -2.0032975 -2.0031995 -2.0031683 -2.0030753 -2.0030255 -2.0023138 -2.0022660 -2.0021900 -2.0021002 -1.4563907 -0.4275207 -0.3791002 -0.3539045 -0.2377307 -0.2057979 0.2267764 0.2567640 0.3176543 0.3198349 0.3306910 0.3490527 0.3977527 0.4356634 0.4543771 0.4546719 0.4584433 0.4687776 0.5731795 0.6107993 0.6391742 0.6620505 0.7510609 0.8344452 0.8935489 0.8963291 0.9267902 0.9720551 0.9989440 1.0547206 1.1126552 1.1203175 1.1319799 1.1721309 1.1954749 1.2151282 1.2212127 1.2555745 1.2902049 1.2970322 1.3262174 1.3723866 1.4440017 1.4509030 1.5079517 1.5828602 1.6441670 1.7095964 1.7571506 1.7974810 1.8628413 1.8839408 1.9092676 1.9572789 1.9839676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 943.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.64000 0.08000 0.60000 1335 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842349 -3.3828602 -3.3821671 -3.3808002 -3.3764061 -3.3759616 -2.0033264 -2.0032888 -2.0031983 -2.0031578 -2.0031023 -2.0030316 -2.0023140 -2.0022744 -2.0021918 -2.0021085 -1.4564957 -0.4241170 -0.3803922 -0.3560936 -0.2397813 -0.2042489 0.2296732 0.2575709 0.3137469 0.3190049 0.3301569 0.3526111 0.3935592 0.4353270 0.4548941 0.4580682 0.4631250 0.4702379 0.5722214 0.6033707 0.6388643 0.6606363 0.7548208 0.8413012 0.8862671 0.9015258 0.9180700 0.9772730 1.0095993 1.0503230 1.1032443 1.1107156 1.1482002 1.1651962 1.2007295 1.2115788 1.2281875 1.2596550 1.2882707 1.2959645 1.3301319 1.3592277 1.4419454 1.4543473 1.4824148 1.5889148 1.6610320 1.7156412 1.7588740 1.8080284 1.8572045 1.8922986 1.9097168 1.9462753 1.9840655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.10000 0.60000 1336 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844892 -3.3828353 -3.3821909 -3.3805482 -3.3764311 -3.3759375 -2.0033268 -2.0032853 -2.0032073 -2.0031608 -2.0031069 -2.0030284 -2.0023127 -2.0022873 -2.0021962 -2.0021195 -1.4565925 -0.4202421 -0.3816564 -0.3588432 -0.2419213 -0.2024909 0.2316041 0.2594351 0.3094177 0.3185761 0.3298600 0.3561620 0.3896675 0.4354495 0.4546291 0.4613398 0.4676085 0.4715911 0.5723422 0.5948825 0.6387887 0.6586930 0.7585312 0.8468119 0.8807961 0.8918453 0.9285495 0.9812270 1.0169556 1.0481499 1.0906129 1.1093980 1.1544287 1.1671525 1.2019095 1.2092628 1.2361972 1.2638625 1.2865712 1.2928469 1.3238617 1.3592101 1.4333712 1.4543299 1.4672525 1.5945882 1.6809919 1.7210251 1.7540617 1.8195797 1.8522545 1.8862135 1.9101348 1.9361167 1.9893685 1.9995778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.12000 0.60000 1337 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847118 -3.3828133 -3.3822116 -3.3803276 -3.3764531 -3.3759147 -2.0033293 -2.0032766 -2.0032042 -2.0031516 -2.0031060 -2.0030390 -2.0023158 -2.0022817 -2.0021771 -2.0021155 -1.4566788 -0.4159830 -0.3828287 -0.3621088 -0.2439906 -0.2006897 0.2324731 0.2624341 0.3048536 0.3186300 0.3296047 0.3595298 0.3861641 0.4360923 0.4541097 0.4643515 0.4706652 0.4732700 0.5735299 0.5864587 0.6393393 0.6553010 0.7624563 0.8482169 0.8781962 0.8827212 0.9445340 0.9843559 1.0131582 1.0495117 1.0888108 1.1093942 1.1477206 1.1788307 1.1985243 1.2100790 1.2435748 1.2678687 1.2840901 1.2861635 1.3150346 1.3692975 1.4241423 1.4358818 1.4726399 1.6009202 1.6961915 1.7270103 1.7544341 1.8246695 1.8468833 1.8746926 1.8931658 1.9449563 1.9712333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.14000 0.60000 1338 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848985 -3.3827947 -3.3822288 -3.3801417 -3.3764713 -3.3758967 -2.0033148 -2.0032663 -2.0032002 -2.0031461 -2.0031037 -2.0030351 -2.0023194 -2.0022657 -2.0021826 -2.0021077 -1.4567526 -0.4114580 -0.3838488 -0.3658100 -0.2458532 -0.1989967 0.2325785 0.2662193 0.3002154 0.3191878 0.3292550 0.3625223 0.3831324 0.4372810 0.4533427 0.4669913 0.4720456 0.4753032 0.5748506 0.5799093 0.6403017 0.6503926 0.7669324 0.8419574 0.8782067 0.8820916 0.9592238 0.9894258 0.9991460 1.0532321 1.0932742 1.1130490 1.1416201 1.1826866 1.1977440 1.2116249 1.2490826 1.2703949 1.2713162 1.2852140 1.3117433 1.3776497 1.4141214 1.4248183 1.4780295 1.6083312 1.6965150 1.7411073 1.7624486 1.8140191 1.8389965 1.8675466 1.8830670 1.9473629 1.9614076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.16000 0.60000 1339 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850472 -3.3827796 -3.3822429 -3.3799943 -3.3764857 -3.3758822 -2.0033078 -2.0032641 -2.0031929 -2.0031560 -2.0031134 -2.0030225 -2.0022988 -2.0022806 -2.0021797 -2.0021126 -1.4568120 -0.4068461 -0.3846563 -0.3698033 -0.2474023 -0.1975412 0.2323176 0.2703481 0.2956340 0.3201973 0.3287217 0.3649462 0.3806882 0.4389976 0.4522795 0.4691538 0.4728335 0.4765983 0.5712675 0.5806743 0.6407806 0.6450502 0.7722505 0.8307813 0.8805035 0.8877412 0.9670797 0.9805110 1.0025753 1.0578151 1.0922897 1.1213059 1.1396046 1.1775235 1.2018436 1.2133884 1.2473576 1.2620427 1.2726430 1.2846176 1.3117085 1.3753841 1.4023033 1.4311619 1.4814096 1.6168480 1.6906715 1.7539837 1.7708043 1.7970222 1.8264073 1.8720174 1.8816795 1.9341755 1.9655364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.18000 0.60000 1340 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851561 -3.3827697 -3.3822530 -3.3798872 -3.3764958 -3.3758721 -2.0033102 -2.0032620 -2.0031885 -2.0031575 -2.0031174 -2.0030418 -2.0023024 -2.0022821 -2.0021818 -2.0021099 -1.4568556 -0.4024601 -0.3851824 -0.3738201 -0.2485595 -0.1964260 0.2319798 0.2745290 0.2911876 0.3215092 0.3279736 0.3666488 0.3789458 0.4411294 0.4508726 0.4707649 0.4735270 0.4768958 0.5670329 0.5843250 0.6368838 0.6438148 0.7785790 0.8187513 0.8835598 0.8966437 0.9606806 0.9709492 1.0200387 1.0633830 1.0867926 1.1183250 1.1511600 1.1721653 1.2036392 1.2146825 1.2355079 1.2636002 1.2735896 1.2833351 1.3137265 1.3668312 1.3929864 1.4458044 1.4821084 1.6264997 1.6849798 1.7494016 1.7682480 1.8012795 1.8169142 1.8730409 1.8934025 1.9218073 1.9659841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.20000 0.60000 1341 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852215 -3.3827631 -3.3822589 -3.3798235 -3.3765020 -3.3758658 -2.0033077 -2.0032567 -2.0031775 -2.0031598 -2.0031238 -2.0030345 -2.0023063 -2.0023008 -2.0021730 -2.0021145 -1.4568822 -0.3989421 -0.3853530 -0.3772712 -0.2492731 -0.1957264 0.2317279 0.2786552 0.2869063 0.3228444 0.3270975 0.3675986 0.3779488 0.4434003 0.4491810 0.4717564 0.4742277 0.4765001 0.5644266 0.5876848 0.6320827 0.6443943 0.7858391 0.8076619 0.8859633 0.9074772 0.9441978 0.9710575 1.0367550 1.0684462 1.0822709 1.1070088 1.1659201 1.1716197 1.2001565 1.2153243 1.2261880 1.2662034 1.2744420 1.2811279 1.3166493 1.3591603 1.3871577 1.4606667 1.4793445 1.6360096 1.6808911 1.7299224 1.7759973 1.7969056 1.8212779 1.8737973 1.9103330 1.9140364 1.9565970 1.9907979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 885.033 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.78000 0.22000 0.60000 1342 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827608 -3.3822609 -3.3798014 -3.3765041 -3.3758634 -2.0032834 -2.0032558 -2.0031740 -2.0031574 -2.0031181 -2.0030328 -2.0022983 -2.0022923 -2.0021664 -2.0021059 -1.4568911 -0.3974870 -0.3852965 -0.3788187 -0.2495140 -0.1954880 0.2316384 0.2826742 0.2828355 0.3235423 0.3265768 0.3678894 0.3776415 0.4447948 0.4480105 0.4720940 0.4746688 0.4761061 0.5635689 0.5891056 0.6301119 0.6446530 0.7913018 0.8008668 0.8868563 0.9150954 0.9345515 0.9710889 1.0448838 1.0683535 1.0844814 1.0985064 1.1674193 1.1814910 1.1931169 1.2154365 1.2236383 1.2674348 1.2750347 1.2798958 1.3181625 1.3560804 1.3851850 1.4712474 1.4732657 1.6408776 1.6793012 1.7214645 1.7824034 1.7900786 1.8249312 1.8745814 1.9090629 1.9269573 1.9434523 1.9883908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.44000 0.60000 1343 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830308 -3.3829396 -3.3820927 -3.3820019 -3.3762845 -3.3760823 -2.0033342 -2.0033135 -2.0032005 -2.0031709 -2.0030658 -2.0030309 -2.0022993 -2.0022789 -2.0022001 -2.0021025 -1.4560498 -0.4343281 -0.3757100 -0.3508146 -0.2335681 -0.2078038 0.2171642 0.2555391 0.3237215 0.3265588 0.3342678 0.3397713 0.4112737 0.4381936 0.4389890 0.4452861 0.4560491 0.4639041 0.5807712 0.6223499 0.6311972 0.6707308 0.7398969 0.8184980 0.8731770 0.9185576 0.9469973 0.9757890 0.9818094 1.0781210 1.0795832 1.1281271 1.1541321 1.1804520 1.1866195 1.2143324 1.2218831 1.2506237 1.2960080 1.2996705 1.3149516 1.3760946 1.4321119 1.4929188 1.5571473 1.5897972 1.6235272 1.6853831 1.7026894 1.7590226 1.8419567 1.9016401 1.9230306 1.9733749 1.9985905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.60000 1344 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830253 -3.3826342 -3.3823989 -3.3820091 -3.3762490 -3.3761154 -2.0033217 -2.0032896 -2.0031945 -2.0031645 -2.0030567 -2.0030415 -2.0022967 -2.0022784 -2.0021735 -2.0020899 -1.4559352 -0.4353392 -0.3749365 -0.3509239 -0.2330134 -0.2074736 0.2150715 0.2541283 0.3255757 0.3289689 0.3343618 0.3383325 0.4154600 0.4322325 0.4404475 0.4432707 0.4554148 0.4628316 0.5838461 0.6198487 0.6296299 0.6705713 0.7372518 0.8196598 0.8688999 0.9185975 0.9476174 0.9784955 0.9864029 1.0741416 1.0884639 1.1337537 1.1463011 1.1820515 1.1897271 1.2163663 1.2227779 1.2517487 1.2966776 1.3019315 1.3149724 1.3670522 1.4298749 1.5177790 1.5525348 1.6016031 1.6315778 1.6553962 1.7056744 1.7368238 1.8344612 1.9061865 1.9301518 1.9740787 1.9971933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.60000 1345 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830568 -3.3827445 -3.3822893 -3.3819783 -3.3762145 -3.3761485 -2.0033198 -2.0032878 -2.0031956 -2.0031577 -2.0030397 -2.0030328 -2.0022939 -2.0022847 -2.0021722 -2.0020843 -1.4558237 -0.4356895 -0.3744108 -0.3515801 -0.2327515 -0.2068022 0.2139484 0.2520159 0.3277982 0.3309740 0.3327955 0.3385604 0.4187856 0.4263319 0.4422380 0.4426288 0.4541985 0.4624993 0.5862487 0.6138707 0.6307715 0.6664586 0.7358134 0.8255921 0.8661288 0.9121377 0.9513838 0.9805271 0.9897615 1.0791019 1.0944411 1.1338093 1.1476620 1.1810860 1.1921281 1.2183127 1.2233568 1.2499850 1.2959024 1.3046808 1.3137216 1.3675726 1.4257492 1.5382704 1.5556965 1.5987678 1.6260592 1.6499597 1.7054783 1.7231786 1.8274097 1.9037215 1.9307104 1.9841638 1.9950944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.60000 1346 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830903 -3.3830896 -3.3819466 -3.3819460 -3.3761818 -3.3761806 -2.0033187 -2.0032910 -2.0031943 -2.0031585 -2.0030303 -2.0030268 -2.0022935 -2.0022851 -2.0021666 -2.0020824 -1.4557168 -0.4353769 -0.3741488 -0.3527683 -0.2326612 -0.2059349 0.2138941 0.2493509 0.3301228 0.3302955 0.3329928 0.3392550 0.4205796 0.4208442 0.4436169 0.4444423 0.4525632 0.4628584 0.5867000 0.6083750 0.6317585 0.6592138 0.7356317 0.8356320 0.8650129 0.9020104 0.9587579 0.9739911 0.9989875 1.0847481 1.0980115 1.1358669 1.1550617 1.1803899 1.1920103 1.2196361 1.2239184 1.2422212 1.2938175 1.3047120 1.3146570 1.3798982 1.4195847 1.5395887 1.5704039 1.5924892 1.6091007 1.6544142 1.7021769 1.7299242 1.8197107 1.8984408 1.9276427 1.9847697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 961.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.52000 0.60000 1347 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834281 -3.3831236 -3.3819150 -3.3816113 -3.3762143 -3.3761478 -2.0033402 -2.0032993 -2.0032089 -2.0031516 -2.0030352 -2.0030340 -2.0022936 -2.0022906 -2.0021714 -2.0020912 -1.4556163 -0.4344099 -0.3741458 -0.3544722 -0.2326578 -0.2049802 0.2149235 0.2463745 0.3279486 0.3323853 0.3339028 0.3403307 0.4154784 0.4211750 0.4458582 0.4470991 0.4510388 0.4637008 0.5837500 0.6052253 0.6311882 0.6511145 0.7364963 0.8482441 0.8654227 0.8918179 0.9643426 0.9695146 1.0085997 1.0784131 1.1105109 1.1418635 1.1617182 1.1818944 1.1899879 1.2199401 1.2256961 1.2298071 1.2905340 1.3030072 1.3205339 1.3982560 1.4117904 1.5340947 1.5553131 1.5928570 1.6245560 1.6411221 1.7105836 1.7452984 1.8109743 1.8931906 1.9249656 1.9786838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.60000 1348 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837529 -3.3831556 -3.3818850 -3.3812898 -3.3762456 -3.3761161 -2.0033346 -2.0033058 -2.0032078 -2.0031431 -2.0030344 -2.0030269 -2.0022971 -2.0022856 -2.0021671 -2.0020941 -1.4555232 -0.4328074 -0.3743774 -0.3566743 -0.2327052 -0.2039962 0.2169610 0.2433697 0.3258140 0.3317814 0.3361692 0.3418560 0.4106322 0.4207977 0.4471178 0.4490581 0.4524871 0.4648439 0.5780629 0.6032072 0.6279298 0.6450491 0.7382082 0.8584838 0.8690327 0.8855175 0.9558639 0.9804042 1.0160605 1.0707060 1.1248037 1.1460999 1.1671483 1.1786337 1.1937936 1.2168561 1.2198139 1.2293912 1.2871438 1.3025815 1.3290209 1.3991436 1.4215806 1.5184505 1.5381621 1.5950505 1.6218244 1.6575524 1.7198387 1.7643121 1.8015484 1.8898528 1.9230247 1.9721181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.60000 1349 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840600 -3.3831858 -3.3818561 -3.3809870 -3.3762748 -3.3760868 -2.0033357 -2.0032996 -2.0032086 -2.0031477 -2.0030378 -2.0030150 -2.0023064 -2.0022777 -2.0021722 -2.0020991 -1.4554387 -0.4305996 -0.3748031 -0.3593542 -0.2328040 -0.2030037 0.2198084 0.2406525 0.3237231 0.3297950 0.3385510 0.3436456 0.4061946 0.4201498 0.4457777 0.4511821 0.4569718 0.4661594 0.5715688 0.5991653 0.6236372 0.6414496 0.7407274 0.8573783 0.8793064 0.8884648 0.9479593 0.9903987 1.0205915 1.0674320 1.1340288 1.1483049 1.1682271 1.1743756 1.2029745 1.2075422 1.2188409 1.2346647 1.2838525 1.3026698 1.3385564 1.3875904 1.4419227 1.4953731 1.5257727 1.5993989 1.6107762 1.6899409 1.7270303 1.7821863 1.7931597 1.8889160 1.9215572 1.9661095 1.9931096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.60000 1350 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843431 -3.3832141 -3.3818295 -3.3807083 -3.3763021 -3.3760593 -2.0033370 -2.0032998 -2.0032065 -2.0031551 -2.0030320 -2.0030073 -2.0023156 -2.0022832 -2.0021700 -2.0021021 -1.4553633 -0.4278290 -0.3753711 -0.3624831 -0.2329689 -0.2020059 0.2230483 0.2386558 0.3214655 0.3274229 0.3402855 0.3456912 0.4021804 0.4195907 0.4439901 0.4535592 0.4616416 0.4675324 0.5654981 0.5919289 0.6208647 0.6383963 0.7441678 0.8533769 0.8844299 0.9029925 0.9416884 0.9947462 1.0257338 1.0690907 1.1298515 1.1546730 1.1621582 1.1813500 1.1996526 1.2092457 1.2216392 1.2403881 1.2814446 1.3031187 1.3437996 1.3800359 1.4568657 1.4763586 1.5126415 1.5933137 1.6207684 1.7159217 1.7365744 1.7841991 1.8001732 1.8896779 1.9191412 1.9599818 1.9770772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.60000 1351 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845988 -3.3832392 -3.3818060 -3.3804563 -3.3763269 -3.3760347 -2.0033332 -2.0033063 -2.0032052 -2.0031706 -2.0030407 -2.0030012 -2.0023077 -2.0022820 -2.0021880 -2.0021004 -1.4552976 -0.4245509 -0.3760247 -0.3660220 -0.2332085 -0.2010099 0.2258082 0.2381609 0.3186049 0.3254699 0.3411155 0.3479689 0.3986061 0.4193064 0.4421772 0.4559186 0.4657851 0.4689080 0.5605438 0.5832592 0.6186856 0.6350756 0.7487202 0.8505994 0.8873995 0.9195832 0.9380739 0.9935305 1.0322227 1.0726918 1.1216733 1.1537982 1.1672478 1.1884949 1.1930301 1.2082308 1.2304601 1.2453519 1.2797243 1.3031367 1.3354625 1.3854868 1.4470156 1.4823086 1.4987300 1.5889027 1.6393495 1.7195073 1.7598170 1.7829494 1.8129768 1.8903924 1.9118934 1.9460149 1.9623870 1.9856392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.62000 0.60000 1352 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832609 -3.3817847 -3.3802363 -3.3763478 -3.3760132 -2.0033422 -2.0032968 -2.0032022 -2.0031595 -2.0030352 -2.0029807 -2.0023069 -2.0022858 -2.0021864 -2.0020911 -1.4552419 -0.4208369 -0.3767105 -0.3699098 -0.2335136 -0.2000383 0.2270003 0.2400521 0.3149876 0.3244316 0.3410964 0.3502717 0.3954875 0.4193998 0.4403450 0.4581501 0.4687699 0.4704711 0.5571381 0.5750071 0.6152152 0.6319980 0.7545444 0.8491196 0.8887856 0.9324692 0.9392280 0.9935040 1.0326999 1.0772202 1.1198304 1.1517389 1.1729559 1.1851839 1.1961555 1.2060394 1.2384807 1.2495432 1.2800017 1.3017584 1.3216461 1.3932056 1.4341159 1.4866840 1.4948787 1.5902288 1.6611630 1.7133722 1.7748797 1.7925195 1.8253788 1.8875024 1.8983378 1.9245511 1.9486897 1.9916351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 644.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.64000 0.60000 1353 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850117 -3.3832796 -3.3817674 -3.3800532 -3.3763661 -3.3759946 -2.0033629 -2.0032846 -2.0031993 -2.0031664 -2.0030523 -2.0029985 -2.0023241 -2.0023128 -2.0021937 -2.0020983 -1.4551963 -0.4167831 -0.3774111 -0.3740302 -0.2338551 -0.1991328 0.2268759 0.2437771 0.3109741 0.3242592 0.3403657 0.3523658 0.3928601 0.4199242 0.4384497 0.4601414 0.4702115 0.4723203 0.5553836 0.5683293 0.6095121 0.6298688 0.7616403 0.8472115 0.8900450 0.9369570 0.9456603 1.0002948 1.0236729 1.0836753 1.1259598 1.1504983 1.1738760 1.1773594 1.1982863 1.2079625 1.2391708 1.2560733 1.2825088 1.2951602 1.3139192 1.3880875 1.4298383 1.4820165 1.5049018 1.5970625 1.6825767 1.7061930 1.7788636 1.8023382 1.8344006 1.8695467 1.8936690 1.9125522 1.9401387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.60000 1354 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851610 -3.3832944 -3.3817533 -3.3799056 -3.3763806 -3.3759800 -2.0033359 -2.0032869 -2.0031965 -2.0031655 -2.0030524 -2.0029871 -2.0023154 -2.0023070 -2.0021937 -2.0020960 -1.4551608 -0.4125288 -0.3789216 -0.3774111 -0.2341894 -0.1983462 0.2263668 0.2479979 0.3070450 0.3247880 0.3390855 0.3541084 0.3907722 0.4208769 0.4364603 0.4618259 0.4709480 0.4736324 0.5545571 0.5644868 0.6020688 0.6286164 0.7697680 0.8429108 0.8936043 0.9401840 0.9486944 1.0032750 1.0213108 1.0903089 1.1361951 1.1498629 1.1656692 1.1732373 1.1993997 1.2118558 1.2344654 1.2626733 1.2845210 1.2911576 1.3127433 1.3742411 1.4245800 1.4891637 1.5121999 1.6095821 1.6892561 1.7136656 1.7795886 1.7968097 1.8327247 1.8506615 1.8986627 1.9151873 1.9390728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.60000 1355 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852695 -3.3833053 -3.3817429 -3.3797995 -3.3763913 -3.3759699 -2.0033547 -2.0033034 -2.0031967 -2.0031725 -2.0030727 -2.0029818 -2.0023324 -2.0022991 -2.0022052 -2.0021183 -1.4551356 -0.4083203 -0.3828821 -0.3781375 -0.2344703 -0.1977348 0.2259055 0.2517753 0.3036654 0.3258210 0.3374685 0.3554034 0.3892548 0.4221591 0.4344401 0.4630994 0.4713509 0.4742670 0.5531663 0.5649234 0.5939288 0.6278779 0.7783166 0.8361807 0.8997899 0.9434355 0.9497510 0.9878882 1.0407815 1.0951627 1.1380369 1.1502104 1.1622019 1.1683005 1.2005347 1.2098617 1.2315208 1.2652467 1.2823414 1.2986691 1.3133829 1.3591075 1.4155392 1.5014377 1.5170182 1.6269580 1.6834815 1.7306787 1.7687936 1.7864978 1.8264608 1.8395096 1.9015905 1.9241791 1.9501119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 0.60000 1356 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853353 -3.3833118 -3.3817367 -3.3797350 -3.3763976 -3.3759636 -2.0033557 -2.0033031 -2.0031942 -2.0031745 -2.0030742 -2.0029810 -2.0023324 -2.0022988 -2.0022057 -2.0021181 -1.4551204 -0.4047197 -0.3864772 -0.3784394 -0.2346570 -0.1973465 0.2256169 0.2544139 0.3013252 0.3269963 0.3359228 0.3561947 0.3883354 0.4234731 0.4326794 0.4639007 0.4715473 0.4744784 0.5516485 0.5685538 0.5862429 0.6274711 0.7858530 0.8292369 0.9061434 0.9475099 0.9506908 0.9723911 1.0629284 1.0967158 1.1236535 1.1535226 1.1625764 1.1727077 1.1976013 1.2049052 1.2325795 1.2643825 1.2833644 1.3072861 1.3151187 1.3458875 1.4078616 1.5112732 1.5197083 1.6472611 1.6778043 1.7298563 1.7631523 1.7826746 1.8154512 1.8375407 1.9030196 1.9326550 1.9593134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.72000 0.60000 1357 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853574 -3.3833139 -3.3817349 -3.3797146 -3.3764003 -3.3759613 -2.0033691 -2.0033015 -2.0031902 -2.0031816 -2.0030807 -2.0029786 -2.0023464 -2.0023170 -2.0022095 -2.0021259 -1.4551154 -0.4031038 -0.3880958 -0.3785372 -0.2347223 -0.1972135 0.2255208 0.2553692 0.3004776 0.3275817 0.3352102 0.3564590 0.3880223 0.4241088 0.4318920 0.4641758 0.4716024 0.4745049 0.5510560 0.5715432 0.5819716 0.6273401 0.7892347 0.8259663 0.9089222 0.9500945 0.9529109 0.9633699 1.0777353 1.0929544 1.1150664 1.1561522 1.1590574 1.1832655 1.1882235 1.2046283 1.2332721 1.2635258 1.2841856 1.3107944 1.3173197 1.3392924 1.4048416 1.5149496 1.5205301 1.6608733 1.6730187 1.7198774 1.7730470 1.7754802 1.8105713 1.8369698 1.9034997 1.9384775 1.9578069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.06000 0.62000 1358 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840800 -3.3830425 -3.3819835 -3.3809526 -3.3764097 -3.3759590 -2.0033247 -2.0032890 -2.0031977 -2.0031679 -2.0030940 -2.0030301 -2.0023219 -2.0022818 -2.0021942 -2.0021099 -1.4566177 -0.4248017 -0.3806271 -0.3542882 -0.2402622 -0.2050066 0.2302619 0.2594701 0.3141458 0.3184590 0.3290729 0.3517600 0.3938603 0.4376161 0.4562725 0.4577372 0.4613281 0.4702739 0.5708895 0.6087295 0.6432132 0.6632083 0.7550286 0.8357008 0.8900851 0.9039037 0.9180030 0.9722643 1.0026356 1.0560162 1.1018777 1.1102319 1.1350798 1.1632393 1.1902426 1.2117941 1.2293090 1.2603414 1.2893212 1.2944785 1.3258918 1.3553793 1.4478148 1.4620511 1.4910785 1.5897201 1.6568058 1.7072499 1.7587219 1.8103386 1.8528431 1.8909508 1.9126597 1.9534117 1.9855014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.08000 0.62000 1359 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843478 -3.3830161 -3.3820084 -3.3806857 -3.3764360 -3.3759322 -2.0033280 -2.0032842 -2.0031977 -2.0031596 -2.0031162 -2.0030388 -2.0023133 -2.0022866 -2.0021878 -2.0021112 -1.4567468 -0.4210692 -0.3820138 -0.3565573 -0.2427561 -0.2031716 0.2326960 0.2608296 0.3105549 0.3178171 0.3283430 0.3554133 0.3898545 0.4375745 0.4565547 0.4611331 0.4660637 0.4717003 0.5712445 0.6005421 0.6432439 0.6623036 0.7583708 0.8422675 0.8836724 0.8964975 0.9219721 0.9776991 1.0129814 1.0514352 1.0934839 1.1000646 1.1484725 1.1590194 1.1952979 1.2074631 1.2370438 1.2637867 1.2876443 1.2921139 1.3237519 1.3488753 1.4395642 1.4663643 1.4732700 1.5952813 1.6748531 1.7137461 1.7538544 1.8192513 1.8473373 1.8835529 1.9228444 1.9375379 1.9949473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.10000 0.62000 1360 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845867 -3.3829926 -3.3820305 -3.3804489 -3.3764598 -3.3759096 -2.0033303 -2.0032799 -2.0032090 -2.0031666 -2.0031222 -2.0030441 -2.0023161 -2.0022864 -2.0021917 -2.0021212 -1.4568633 -0.4169180 -0.3833204 -0.3593902 -0.2451943 -0.2012492 0.2339885 0.2632343 0.3066565 0.3175811 0.3278954 0.3590255 0.3861671 0.4380043 0.4563836 0.4643229 0.4698740 0.4732605 0.5727559 0.5917951 0.6436161 0.6601717 0.7616311 0.8475319 0.8785077 0.8839763 0.9366230 0.9821236 1.0159705 1.0494240 1.0847728 1.0996156 1.1432031 1.1707240 1.1976823 1.2037588 1.2442266 1.2669373 1.2850632 1.2863845 1.3140548 1.3567647 1.4286030 1.4487501 1.4793179 1.6006842 1.6914051 1.7220676 1.7491360 1.8261910 1.8415665 1.8731211 1.9001620 1.9485837 1.9845554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.12000 0.62000 1361 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847916 -3.3829720 -3.3820494 -3.3802449 -3.3764799 -3.3758895 -2.0033247 -2.0032705 -2.0032024 -2.0031528 -2.0031131 -2.0030389 -2.0023133 -2.0022784 -2.0021777 -2.0021175 -1.4569649 -0.4124521 -0.3844827 -0.3627307 -0.2474281 -0.1993945 0.2343010 0.2665111 0.3026023 0.3178232 0.3275612 0.3623903 0.3828906 0.4389635 0.4559407 0.4671947 0.4719276 0.4753944 0.5751301 0.5837525 0.6443418 0.6564091 0.7651718 0.8470815 0.8730856 0.8809686 0.9524580 0.9863027 1.0063357 1.0508553 1.0853662 1.1024787 1.1361730 1.1800611 1.1956715 1.2048941 1.2501911 1.2689095 1.2730217 1.2855081 1.3093560 1.3674779 1.4188831 1.4333032 1.4847094 1.6067861 1.6957671 1.7378242 1.7507915 1.8218009 1.8415613 1.8564805 1.8831246 1.9568659 1.9684231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.14000 0.62000 1362 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849596 -3.3829552 -3.3820646 -3.3800782 -3.3764964 -3.3758733 -2.0033109 -2.0032637 -2.0031960 -2.0031506 -2.0031139 -2.0030548 -2.0023251 -2.0022646 -2.0021899 -2.0021108 -1.4570490 -0.4078214 -0.3854374 -0.3664750 -0.2493394 -0.1977425 0.2340451 0.2702105 0.2985547 0.3185159 0.3272137 0.3652802 0.3801304 0.4404572 0.4552048 0.4696329 0.4729409 0.4772533 0.5743794 0.5810242 0.6445768 0.6518411 0.7693341 0.8377694 0.8753438 0.8832001 0.9653640 0.9870927 0.9962471 1.0537670 1.0842938 1.1116274 1.1327847 1.1779264 1.1980876 1.2073569 1.2509114 1.2603877 1.2714231 1.2845881 1.3088561 1.3713952 1.4180712 1.4214496 1.4877599 1.6136501 1.6912852 1.7501103 1.7628599 1.8050686 1.8325464 1.8550948 1.8766789 1.9471219 1.9665223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.16000 0.62000 1363 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850879 -3.3829425 -3.3820765 -3.3799501 -3.3765084 -3.3758610 -2.0032939 -2.0032556 -2.0031939 -2.0031587 -2.0031222 -2.0030321 -2.0023009 -2.0022764 -2.0021710 -2.0021136 -1.4571139 -0.4032690 -0.3861122 -0.3704300 -0.2508408 -0.1964036 0.2335975 0.2739227 0.2946728 0.3195343 0.3267811 0.3674718 0.3780430 0.4424112 0.4541401 0.4715523 0.4737099 0.4781380 0.5693503 0.5849334 0.6414496 0.6497809 0.7742975 0.8258087 0.8797330 0.8897750 0.9680460 0.9734658 1.0087425 1.0582005 1.0785725 1.1149264 1.1407858 1.1706589 1.2020627 1.2096378 1.2386710 1.2617535 1.2718963 1.2836636 1.3101994 1.3657910 1.4092564 1.4324555 1.4879953 1.6212092 1.6860584 1.7496884 1.7710687 1.7962751 1.8223653 1.8621223 1.8784501 1.9330400 1.9661797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.76000 0.18000 0.62000 1364 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851756 -3.3829345 -3.3820846 -3.3798644 -3.3765165 -3.3758529 -2.0033009 -2.0032547 -2.0031900 -2.0031595 -2.0031280 -2.0030431 -2.0023059 -2.0022931 -2.0021729 -2.0021147 -1.4571581 -0.3992600 -0.3864147 -0.3742030 -0.2518717 -0.1954628 0.2331962 0.2773302 0.2911533 0.3206305 0.3262745 0.3688064 0.3767531 0.4446075 0.4527612 0.4728712 0.4744517 0.4781182 0.5656172 0.5894112 0.6359688 0.6501469 0.7798872 0.8147882 0.8828406 0.9000278 0.9510992 0.9746193 1.0249626 1.0631777 1.0723250 1.1076785 1.1572573 1.1654435 1.2020063 1.2106167 1.2267995 1.2647682 1.2712908 1.2821419 1.3126161 1.3582180 1.4016324 1.4490064 1.4848905 1.6290933 1.6819418 1.7351644 1.7732342 1.7948755 1.8255527 1.8638801 1.8907326 1.9216286 1.9590189 1.9989144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.20000 0.62000 1365 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852186 -3.3829300 -3.3820887 -3.3798213 -3.3765209 -3.3758486 -2.0032880 -2.0032534 -2.0031847 -2.0031602 -2.0031282 -2.0030428 -2.0023020 -2.0022916 -2.0021707 -2.0021157 -1.4571804 -0.3967047 -0.3863376 -0.3768731 -0.2523957 -0.1949778 0.2329704 0.2798583 0.2885626 0.3214180 0.3258600 0.3693525 0.3762165 0.4464761 0.4513905 0.4735479 0.4750675 0.4777036 0.5637414 0.5925394 0.6320588 0.6506075 0.7848183 0.8069806 0.8844900 0.9110945 0.9362238 0.9751999 1.0383221 1.0590456 1.0772810 1.0968529 1.1610293 1.1762026 1.1947010 1.2106351 1.2214078 1.2675617 1.2697787 1.2812140 1.3147589 1.3533871 1.3976254 1.4636089 1.4783624 1.6351650 1.6797234 1.7221839 1.7788989 1.7879129 1.8327759 1.8643141 1.9044120 1.9165472 1.9461020 1.9943775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42000 0.62000 1366 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831823 -3.3830936 -3.3819381 -3.3818492 -3.3763180 -3.3760497 -2.0033332 -2.0033153 -2.0032006 -2.0031716 -2.0030787 -2.0030295 -2.0022976 -2.0022764 -2.0022012 -2.0021040 -1.4561833 -0.4328026 -0.3766477 -0.3510105 -0.2341623 -0.2083425 0.2199792 0.2574809 0.3219506 0.3231412 0.3332196 0.3422787 0.4069305 0.4393624 0.4427191 0.4478873 0.4566831 0.4651907 0.5757611 0.6222600 0.6371187 0.6679342 0.7438982 0.8206046 0.8801547 0.9145467 0.9475096 0.9723493 0.9792305 1.0769632 1.0806412 1.1170257 1.1571326 1.1747905 1.1829613 1.2125644 1.2204064 1.2524522 1.2948007 1.2980343 1.3147374 1.3866782 1.4360347 1.4739006 1.5669886 1.5683881 1.6277463 1.7006235 1.7142210 1.7765144 1.8543183 1.8856248 1.9123748 1.9736354 1.9966877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.110 75.086 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.44000 0.62000 1367 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831779 -3.3827916 -3.3822415 -3.3818559 -3.3762835 -3.3760826 -2.0033342 -2.0033077 -2.0032029 -2.0031744 -2.0030683 -2.0030426 -2.0023031 -2.0022793 -2.0021809 -2.0021028 -1.4560322 -0.4342546 -0.3755924 -0.3510690 -0.2330200 -0.2083611 0.2171560 0.2559131 0.3237498 0.3258985 0.3339832 0.3404293 0.4111289 0.4354875 0.4417551 0.4454423 0.4559324 0.4636779 0.5784422 0.6213579 0.6343576 0.6678772 0.7406709 0.8212668 0.8747290 0.9168714 0.9480016 0.9764368 0.9838062 1.0705110 1.0878169 1.1241739 1.1502794 1.1785295 1.1869146 1.2143536 1.2216191 1.2511937 1.2953364 1.3003533 1.3147701 1.3801622 1.4331520 1.4929449 1.5606911 1.5911364 1.6246883 1.6862160 1.7048473 1.7561117 1.8424393 1.8915671 1.9216113 1.9720342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.46000 0.62000 1368 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832100 -3.3825871 -3.3824469 -3.3818255 -3.3762485 -3.3761157 -2.0033217 -2.0032944 -2.0031936 -2.0031628 -2.0030485 -2.0030380 -2.0022984 -2.0022809 -2.0021715 -2.0020895 -1.4558825 -0.4350565 -0.3747587 -0.3516727 -0.2323238 -0.2078732 0.2151722 0.2535889 0.3259375 0.3285486 0.3332922 0.3399988 0.4147397 0.4296633 0.4430706 0.4440466 0.4546824 0.4627511 0.5807879 0.6170942 0.6337669 0.6643935 0.7384463 0.8262637 0.8708911 0.9123844 0.9515287 0.9778776 0.9898359 1.0724052 1.0954785 1.1302564 1.1439171 1.1782387 1.1906858 1.2184257 1.2225135 1.2492638 1.2953962 1.3028907 1.3156350 1.3760308 1.4288243 1.5165174 1.5574242 1.5998970 1.6337979 1.6573016 1.7100981 1.7350896 1.8329131 1.8909215 1.9267803 1.9787510 1.9998884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.62000 1369 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832436 -3.3829341 -3.3821013 -3.3817935 -3.3762139 -3.3761486 -2.0033202 -2.0032903 -2.0031945 -2.0031584 -2.0030386 -2.0030314 -2.0022939 -2.0022844 -2.0021707 -2.0020835 -1.4557367 -0.4351993 -0.3741768 -0.3528026 -0.2319444 -0.2070361 0.2141910 0.2506359 0.3283524 0.3307763 0.3317405 0.3404829 0.4172666 0.4239930 0.4439797 0.4448578 0.4529255 0.4625528 0.5817929 0.6119729 0.6339510 0.6575582 0.7375157 0.8351445 0.8689057 0.9033300 0.9587984 0.9728345 0.9992074 1.0820251 1.0978515 1.1317642 1.1473901 1.1773437 1.1925617 1.2214227 1.2231389 1.2440769 1.2943096 1.3042592 1.3163077 1.3819051 1.4224733 1.5359944 1.5611061 1.5965809 1.6278973 1.6524533 1.7057318 1.7279964 1.8240300 1.8874817 1.9254184 1.9882358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.62000 1370 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832775 -3.3832770 -3.3817620 -3.3817613 -3.3761815 -3.3761804 -2.0033274 -2.0033009 -2.0032025 -2.0031510 -2.0030282 -2.0030247 -2.0022915 -2.0022909 -2.0021650 -2.0020906 -1.4555969 -0.4346854 -0.3738575 -0.3544382 -0.2317472 -0.2060132 0.2142896 0.2472865 0.3289504 0.3317049 0.3324376 0.3413152 0.4182551 0.4188238 0.4455282 0.4468322 0.4510093 0.4629522 0.5802392 0.6081256 0.6333609 0.6489935 0.7378090 0.8467512 0.8683979 0.8935912 0.9646310 0.9687651 1.0098470 1.0868157 1.1008751 1.1359357 1.1538254 1.1792753 1.1920886 1.2213116 1.2249989 1.2348809 1.2918310 1.3033905 1.3201076 1.3971221 1.4140481 1.5400781 1.5688790 1.5974278 1.6085399 1.6564782 1.7018792 1.7362540 1.8149062 1.8837451 1.9231333 1.9861308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 853.369 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.52000 0.62000 1371 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836098 -3.3833111 -3.3817310 -3.3814332 -3.3762135 -3.3761485 -2.0033428 -2.0033077 -2.0032093 -2.0031514 -2.0030358 -2.0030308 -2.0022961 -2.0022907 -2.0021733 -2.0020941 -1.4554652 -0.4335280 -0.3737916 -0.3565596 -0.2316412 -0.2049238 0.2154635 0.2438101 0.3270849 0.3325626 0.3344878 0.3424992 0.4136536 0.4185234 0.4467607 0.4488360 0.4508913 0.4637750 0.5758888 0.6055408 0.6301646 0.6419254 0.7391166 0.8590180 0.8676685 0.8878931 0.9562558 0.9804527 1.0189432 1.0792254 1.1142291 1.1409632 1.1591133 1.1807716 1.1928291 1.2195034 1.2210406 1.2309026 1.2883823 1.3025601 1.3272471 1.4022770 1.4183323 1.5350667 1.5545258 1.5952651 1.6259545 1.6434989 1.7129049 1.7479982 1.8054840 1.8813404 1.9215641 1.9802779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.62000 1372 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839268 -3.3833427 -3.3817014 -3.3811199 -3.3762436 -3.3761175 -2.0033353 -2.0033046 -2.0032060 -2.0031461 -2.0030342 -2.0030169 -2.0022924 -2.0022763 -2.0021652 -2.0020974 -1.4553431 -0.4317501 -0.3739509 -0.3591443 -0.2315881 -0.2038315 0.2176158 0.2404810 0.3250966 0.3315602 0.3372236 0.3439742 0.4091302 0.4180101 0.4453603 0.4504902 0.4547502 0.4648780 0.5699646 0.6017443 0.6246730 0.6382165 0.7413260 0.8601839 0.8742535 0.8905123 0.9490023 0.9925129 1.0241944 1.0736169 1.1267748 1.1437497 1.1657362 1.1727023 1.2012672 1.2114544 1.2191494 1.2345555 1.2850640 1.3028354 1.3368201 1.3901425 1.4397257 1.5203888 1.5377878 1.5980287 1.6234224 1.6602294 1.7243162 1.7618000 1.7965311 1.8812815 1.9206971 1.9737803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.62000 1373 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842224 -3.3833722 -3.3816742 -3.3808297 -3.3762720 -3.3760888 -2.0033388 -2.0033069 -2.0032076 -2.0031550 -2.0030293 -2.0030122 -2.0023159 -2.0022917 -2.0021705 -2.0021019 -1.4552320 -0.4293871 -0.3742931 -0.3621665 -0.2315869 -0.2027616 0.2205120 0.2376003 0.3230759 0.3297019 0.3396571 0.3455510 0.4050274 0.4173821 0.4433042 0.4525131 0.4592711 0.4661434 0.5638028 0.5946184 0.6207845 0.6354267 0.7444930 0.8550182 0.8834167 0.9006235 0.9436456 1.0013396 1.0264516 1.0737442 1.1312344 1.1486001 1.1598037 1.1754644 1.2029981 1.2109415 1.2189989 1.2393126 1.2822313 1.3033321 1.3452350 1.3792196 1.4592376 1.4993961 1.5253618 1.6055130 1.6113347 1.6922873 1.7308388 1.7762893 1.7896180 1.8832354 1.9194286 1.9666802 1.9896796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.62000 1374 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844926 -3.3833987 -3.3816492 -3.3805639 -3.3762981 -3.3760625 -2.0033400 -2.0033030 -2.0032054 -2.0031699 -2.0030277 -2.0030030 -2.0023156 -2.0022840 -2.0021839 -2.0021010 -1.4551332 -0.4264859 -0.3747671 -0.3655909 -0.2316499 -0.2017210 0.2236256 0.2356551 0.3208175 0.3276229 0.3414159 0.3472388 0.4013707 0.4169092 0.4412399 0.4545924 0.4635166 0.4675424 0.5583019 0.5854653 0.6181847 0.6323492 0.7488009 0.8515116 0.8888290 0.9147546 0.9409989 1.0019218 1.0317306 1.0774938 1.1268245 1.1479633 1.1607064 1.1840781 1.1976336 1.2108569 1.2263015 1.2440709 1.2802623 1.3039761 1.3415922 1.3806153 1.4655481 1.4896452 1.5129029 1.5982488 1.6240357 1.7169493 1.7380635 1.7860049 1.7906562 1.8861709 1.9153674 1.9561304 1.9716768 1.9947473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.62000 1375 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847332 -3.3834220 -3.3816270 -3.3803275 -3.3763206 -3.3760394 -2.0033465 -2.0033063 -2.0032027 -2.0031588 -2.0030347 -2.0029852 -2.0023106 -2.0022942 -2.0021849 -2.0020973 -1.4550473 -0.4231077 -0.3753215 -0.3693665 -0.2317835 -0.2007203 0.2257673 0.2356768 0.3180042 0.3260096 0.3421985 0.3491229 0.3981635 0.4167428 0.4392194 0.4566310 0.4667316 0.4692718 0.5540543 0.5763854 0.6146794 0.6293315 0.7544297 0.8501925 0.8911777 0.9287221 0.9416204 0.9990289 1.0361436 1.0819563 1.1226839 1.1438332 1.1687923 1.1895719 1.1942446 1.2080490 1.2346513 1.2484698 1.2797611 1.3040416 1.3274577 1.3914075 1.4516986 1.4981115 1.5030581 1.5943568 1.6431832 1.7173845 1.7605934 1.7868043 1.8046048 1.8883613 1.9044040 1.9376319 1.9513591 1.9934850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 800.599 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.62000 0.62000 1376 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849404 -3.3834424 -3.3816080 -3.3801253 -3.3763403 -3.3760194 -2.0033642 -2.0033015 -2.0032009 -2.0031617 -2.0030323 -2.0029854 -2.0023161 -2.0022862 -2.0021863 -2.0020898 -1.4549750 -0.4193315 -0.3759462 -0.3733841 -0.2319775 -0.1997834 0.2260232 0.2383174 0.3146204 0.3252269 0.3420267 0.3510617 0.3954218 0.4169580 0.4372103 0.4585363 0.4684278 0.4714416 0.5513742 0.5686295 0.6090683 0.6270540 0.7614191 0.8499460 0.8918642 0.9387336 0.9448172 1.0006031 1.0320566 1.0877134 1.1254075 1.1417882 1.1738816 1.1839783 1.1983507 1.2071135 1.2371390 1.2550507 1.2814020 1.3004510 1.3161045 1.3957485 1.4413627 1.4908933 1.5128128 1.5966840 1.6638486 1.7106701 1.7766708 1.7929033 1.8195426 1.8815115 1.8907478 1.9187427 1.9391002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.62000 1377 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851100 -3.3834600 -3.3815925 -3.3799605 -3.3763570 -3.3760030 -2.0033674 -2.0033083 -2.0032038 -2.0031696 -2.0030488 -2.0029961 -2.0023275 -2.0023158 -2.0021941 -2.0020982 -1.4549167 -0.4152669 -0.3780044 -0.3761342 -0.2322041 -0.1989490 0.2253876 0.2422156 0.3110357 0.3252363 0.3411085 0.3528321 0.3931751 0.4175830 0.4351748 0.4602136 0.4693048 0.4731771 0.5500652 0.5631890 0.6016132 0.6255399 0.7695641 0.8486349 0.8934494 0.9435748 0.9480908 1.0068958 1.0239977 1.0947678 1.1338580 1.1409507 1.1715591 1.1777592 1.1992598 1.2107642 1.2332447 1.2631828 1.2843355 1.2928647 1.3135832 1.3871178 1.4358903 1.4912779 1.5212515 1.6055784 1.6799938 1.7082017 1.7808346 1.7972399 1.8297175 1.8591030 1.8903968 1.9110959 1.9342347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 655.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.66000 0.62000 1378 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852390 -3.3834725 -3.3815801 -3.3798324 -3.3763689 -3.3759902 -2.0033342 -2.0033025 -2.0031975 -2.0031659 -2.0030454 -2.0029782 -2.0023175 -2.0022954 -2.0021913 -2.0020935 -1.4548728 -0.4110847 -0.3822211 -0.3766870 -0.2324240 -0.1982640 0.2247078 0.2460704 0.3077189 0.3258639 0.3397036 0.3542694 0.3914658 0.4185708 0.4331377 0.4615969 0.4698067 0.4741777 0.5490268 0.5614105 0.5931907 0.6245183 0.7783548 0.8446962 0.8977624 0.9444674 0.9516214 0.9978893 1.0351014 1.1006895 1.1406011 1.1434118 1.1627670 1.1737026 1.2015129 1.2116410 1.2296210 1.2679901 1.2832803 1.2959380 1.3148985 1.3728854 1.4276828 1.5006936 1.5268285 1.6204381 1.6822364 1.7195363 1.7786586 1.7887666 1.8302003 1.8416910 1.8960345 1.9137158 1.9396218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.62000 1379 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853265 -3.3834812 -3.3815720 -3.3797473 -3.3763777 -3.3759822 -2.0033548 -2.0033165 -2.0031954 -2.0031735 -2.0030503 -2.0029639 -2.0023342 -2.0022996 -2.0021941 -2.0021146 -1.4548435 -0.4071300 -0.3862581 -0.3770117 -0.2325979 -0.1977760 0.2242221 0.2491181 0.3051296 0.3268323 0.3381590 0.3552660 0.3903054 0.4197312 0.4312631 0.4625823 0.4700486 0.4745990 0.5475644 0.5637907 0.5846074 0.6238506 0.7867362 0.8388975 0.9038072 0.9447739 0.9551602 0.9825936 1.0558600 1.1034311 1.1345003 1.1447860 1.1645587 1.1705266 1.2015176 1.2058645 1.2309525 1.2670099 1.2841100 1.3050353 1.3167714 1.3586607 1.4183445 1.5113271 1.5299658 1.6389925 1.6794273 1.7294397 1.7652232 1.7844261 1.8227333 1.8331596 1.8998202 1.9214947 1.9536734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.62000 1380 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853707 -3.3834857 -3.3815676 -3.3797046 -3.3763819 -3.3759777 -2.0033693 -2.0033030 -2.0031926 -2.0031763 -2.0030655 -2.0029564 -2.0023494 -2.0022993 -2.0022061 -2.0021111 -1.4548288 -0.4042950 -0.3891376 -0.3771756 -0.2326937 -0.1975220 0.2239796 0.2508096 0.3036926 0.3276400 0.3370450 0.3557753 0.3897209 0.4206236 0.4300079 0.4631003 0.4701418 0.4747244 0.5465355 0.5689281 0.5766364 0.6235141 0.7925140 0.8341446 0.9083493 0.9461301 0.9589077 0.9698459 1.0766441 1.0991029 1.1236669 1.1454026 1.1650284 1.1788945 1.1916913 1.2056674 1.2329143 1.2648442 1.2858252 1.3135106 1.3178362 1.3483923 1.4122966 1.5178681 1.5312624 1.6547207 1.6799765 1.7194509 1.7684559 1.7796012 1.8135809 1.8314395 1.9011928 1.9291929 1.9613708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1211.418 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.66000 0.06000 0.64000 1381 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841997 -3.3831950 -3.3818282 -3.3808304 -3.3764400 -3.3759290 -2.0033293 -2.0032829 -2.0031962 -2.0031595 -2.0031180 -2.0030414 -2.0023203 -2.0022762 -2.0021905 -2.0021113 -1.4568693 -0.4217371 -0.3822519 -0.3547137 -0.2434118 -0.2038109 0.2336058 0.2621972 0.3113265 0.3172305 0.3272816 0.3545088 0.3900516 0.4395511 0.4581062 0.4609511 0.4644726 0.4716998 0.5696031 0.6056497 0.6477530 0.6646483 0.7584164 0.8375114 0.8843029 0.9060968 0.9181699 0.9717461 1.0072643 1.0585414 1.0913478 1.0991385 1.1380261 1.1538458 1.1833967 1.2082511 1.2378766 1.2640136 1.2884354 1.2912980 1.3229078 1.3410630 1.4430941 1.4804849 1.4809785 1.5970722 1.6696087 1.7049578 1.7545129 1.8195746 1.8420853 1.8800569 1.9347178 1.9396697 1.9972222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.08000 0.64000 1382 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844535 -3.3831699 -3.3818515 -3.3805782 -3.3764653 -3.3759048 -2.0033273 -2.0032786 -2.0031995 -2.0031659 -2.0031248 -2.0030462 -2.0023155 -2.0022853 -2.0021906 -2.0021135 -1.4570183 -0.4177138 -0.3836894 -0.3570589 -0.2462392 -0.2017819 0.2353496 0.2639532 0.3083685 0.3167670 0.3264331 0.3582333 0.3862371 0.4398212 0.4583190 0.4642764 0.4688331 0.4732098 0.5712672 0.5970522 0.6481605 0.6638633 0.7610379 0.8439182 0.8775851 0.8923861 0.9302840 0.9774208 1.0155145 1.0536455 1.0849867 1.0902636 1.1388576 1.1608411 1.1887445 1.2030001 1.2451687 1.2662740 1.2858931 1.2869424 1.3136328 1.3455022 1.4300168 1.4651370 1.4886431 1.6017204 1.6861814 1.7130477 1.7481662 1.8248257 1.8357812 1.8718988 1.9107293 1.9503661 1.9974328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.10000 0.64000 1383 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846757 -3.3831476 -3.3818715 -3.3803571 -3.3764872 -3.3758834 -2.0033236 -2.0032696 -2.0032024 -2.0031639 -2.0031269 -2.0030400 -2.0023097 -2.0022808 -2.0021859 -2.0021200 -1.4571503 -0.4133348 -0.3849937 -0.3599675 -0.2488695 -0.1997813 0.2359082 0.2665927 0.3052187 0.3166987 0.3259278 0.3618787 0.3827649 0.4405684 0.4581793 0.4673383 0.4716634 0.4752794 0.5740706 0.5883840 0.6488064 0.6614109 0.7636378 0.8491501 0.8686933 0.8852497 0.9449400 0.9823700 1.0125305 1.0519327 1.0799002 1.0921990 1.1310064 1.1736990 1.1926098 1.1982630 1.2513031 1.2671410 1.2752973 1.2858180 1.3072515 1.3562190 1.4170384 1.4512695 1.4942488 1.6065899 1.6939674 1.7287502 1.7449022 1.8265047 1.8314855 1.8590420 1.8855999 1.9590838 1.9818778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.72000 0.12000 0.64000 1384 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848627 -3.3831292 -3.3818886 -3.3801713 -3.3765057 -3.3758654 -2.0033154 -2.0032617 -2.0031989 -2.0031527 -2.0031269 -2.0030641 -2.0023148 -2.0022734 -2.0021845 -2.0021197 -1.4572623 -0.4087297 -0.3860981 -0.3633671 -0.2511732 -0.1979476 0.2356593 0.2697249 0.3020147 0.3170632 0.3256172 0.3651935 0.3797358 0.4418302 0.4577261 0.4700205 0.4730327 0.4776057 0.5765937 0.5818316 0.6490505 0.6577222 0.7666454 0.8455871 0.8661751 0.8848580 0.9593287 0.9865578 1.0000646 1.0527383 1.0776909 1.1005815 1.1261416 1.1780622 1.1936352 1.1991948 1.2540424 1.2591069 1.2711216 1.2850534 1.3058683 1.3646250 1.4109450 1.4384685 1.4971553 1.6120045 1.6916581 1.7450243 1.7513376 1.8139611 1.8371240 1.8404361 1.8738956 1.9589595 1.9690683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.14000 0.64000 1385 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850108 -3.3831140 -3.3819022 -3.3800229 -3.3765195 -3.3758513 -2.0032914 -2.0032533 -2.0031987 -2.0031506 -2.0031183 -2.0030586 -2.0023066 -2.0022600 -2.0021798 -2.0021110 -1.4573521 -0.4040974 -0.3869265 -0.3671206 -0.2530523 -0.1963957 0.2350602 0.2728520 0.2989583 0.3177713 0.3254036 0.3679028 0.3773071 0.4435813 0.4569533 0.4722221 0.4739396 0.4791599 0.5721912 0.5844890 0.6463945 0.6555379 0.7703114 0.8340761 0.8720444 0.8882924 0.9693793 0.9776650 1.0009020 1.0553086 1.0718913 1.1082340 1.1306495 1.1715158 1.1979491 1.2024895 1.2415834 1.2601126 1.2711390 1.2843071 1.3068637 1.3636667 1.4181104 1.4276710 1.4970080 1.6178043 1.6869163 1.7443498 1.7699431 1.7989867 1.8242714 1.8475222 1.8710852 1.9456893 1.9666567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.16000 0.64000 1386 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851184 -3.3831035 -3.3819122 -3.3799158 -3.3765299 -3.3758411 -2.0032881 -2.0032529 -2.0031937 -2.0031593 -2.0031303 -2.0030374 -2.0023005 -2.0022731 -2.0021711 -2.0021128 -1.4574177 -0.3997972 -0.3873715 -0.3709582 -0.2544376 -0.1952192 0.2344463 0.2755663 0.2962968 0.3186171 0.3252213 0.3696922 0.3757144 0.4456587 0.4558617 0.4738575 0.4747652 0.4796866 0.5673342 0.5898038 0.6405440 0.6558513 0.7745177 0.8228163 0.8778757 0.8954568 0.9588518 0.9753824 1.0140678 1.0604744 1.0633570 1.1059762 1.1465548 1.1631201 1.2009548 1.2043867 1.2282715 1.2620149 1.2709781 1.2834564 1.3087947 1.3570901 1.4169524 1.4361660 1.4935246 1.6239511 1.6829681 1.7359790 1.7741759 1.7921110 1.8260627 1.8522602 1.8764170 1.9312675 1.9623501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.18000 0.64000 1387 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851845 -3.3830976 -3.3819184 -3.3798518 -3.3765365 -3.3758351 -2.0032872 -2.0032524 -2.0031978 -2.0031651 -2.0031380 -2.0030490 -2.0023047 -2.0022909 -2.0021723 -2.0021189 -1.4574576 -0.3965311 -0.3873141 -0.3742802 -0.2552846 -0.1944860 0.2340127 0.2774959 0.2943730 0.3193110 0.3250789 0.3703974 0.3751048 0.4476772 0.4545977 0.4748640 0.4755239 0.4794841 0.5642974 0.5946085 0.6349020 0.6565572 0.7785197 0.8142806 0.8813646 0.9058503 0.9420691 0.9772260 1.0281054 1.0532364 1.0691655 1.0979351 1.1556851 1.1665875 1.1982873 1.2036891 1.2197799 1.2628987 1.2704098 1.2825455 1.3108989 1.3513079 1.4112194 1.4530498 1.4867008 1.6293141 1.6805362 1.7232068 1.7754054 1.7864559 1.8363452 1.8533291 1.8890096 1.9181945 1.9539827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 847.693 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.20000 0.64000 1388 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852057 -3.3830957 -3.3819202 -3.3798300 -3.3765385 -3.3758327 -2.0032761 -2.0032515 -2.0031901 -2.0031631 -2.0031323 -2.0030536 -2.0023045 -2.0022885 -2.0021717 -2.0021102 -1.4574710 -0.3952885 -0.3870784 -0.3757592 -0.2555694 -0.1942367 0.2338598 0.2782215 0.2936449 0.3195843 0.3250220 0.3704925 0.3750411 0.4486866 0.4538744 0.4752059 0.4758991 0.4792460 0.5632844 0.5967013 0.6324677 0.6568545 0.7803932 0.8108581 0.8824899 0.9136710 0.9321551 0.9777328 1.0377133 1.0451851 1.0762754 1.0908228 1.1543337 1.1803063 1.1884405 1.2041325 1.2179496 1.2631942 1.2703527 1.2823365 1.3119112 1.3491040 1.4092011 1.4627952 1.4807904 1.6319370 1.6797648 1.7173820 1.7778965 1.7824654 1.8411156 1.8535071 1.9007069 1.9082845 1.9488702 1.9991454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.40000 0.64000 1389 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833307 -3.3832453 -3.3817844 -3.3816989 -3.3763502 -3.3760176 -2.0033259 -2.0033031 -2.0031952 -2.0031702 -2.0030825 -2.0030262 -2.0022952 -2.0022705 -2.0021999 -2.0021016 -1.4563511 -0.4308584 -0.3778086 -0.3512567 -0.2354506 -0.2084470 0.2233449 0.2597282 0.3194460 0.3202794 0.3318505 0.3448701 0.4026638 0.4400144 0.4472217 0.4507926 0.4575545 0.4666502 0.5714760 0.6216030 0.6427747 0.6654633 0.7483853 0.8231765 0.8883853 0.9085798 0.9480000 0.9651463 0.9807822 1.0768860 1.0839207 1.1055847 1.1527559 1.1683099 1.1776655 1.2149185 1.2185274 1.2565042 1.2937106 1.2961302 1.3149941 1.3851508 1.4446374 1.4654195 1.5459446 1.5779416 1.6355484 1.6980211 1.7371092 1.7921301 1.8691251 1.8717730 1.9006839 1.9749931 1.9922770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.64000 1390 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833273 -3.3829464 -3.3820852 -3.3817051 -3.3763164 -3.3760500 -2.0033265 -2.0033063 -2.0031999 -2.0031673 -2.0030781 -2.0030306 -2.0022994 -2.0022758 -2.0021805 -2.0021015 -1.4561657 -0.4327380 -0.3765042 -0.3512682 -0.2335634 -0.2089825 0.2199135 0.2581016 0.3219763 0.3223137 0.3330533 0.3428288 0.4068378 0.4376025 0.4445460 0.4479991 0.4566157 0.4648604 0.5736282 0.6218605 0.6394636 0.6651851 0.7448666 0.8233244 0.8819679 0.9135882 0.9478149 0.9724660 0.9827073 1.0679776 1.0892003 1.1133420 1.1491209 1.1759503 1.1831294 1.2121469 1.2203148 1.2542984 1.2943351 1.2986553 1.3146998 1.3890296 1.4378577 1.4749165 1.5645985 1.5765909 1.6289368 1.7031805 1.7146169 1.7743526 1.8544874 1.8763753 1.9110686 1.9711292 1.9984353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.44000 0.64000 1391 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826046 -3.3824283 -3.3816750 -3.3762823 -3.3760831 -2.0033321 -2.0033047 -2.0031996 -2.0031623 -2.0030551 -2.0030345 -2.0023024 -2.0022772 -2.0021706 -2.0021008 -1.4559795 -0.4339823 -0.3753866 -0.3518250 -0.2322309 -0.2088881 0.2171419 0.2556407 0.3240798 0.3252620 0.3332735 0.3418547 0.4106136 0.4324880 0.4448093 0.4460287 0.4552918 0.4634369 0.5757685 0.6191973 0.6373365 0.6622559 0.7420098 0.8273055 0.8771767 0.9117975 0.9508744 0.9744744 0.9896759 1.0657634 1.0970413 1.1216336 1.1417761 1.1781951 1.1881257 1.2152081 1.2216149 1.2517618 1.2947554 1.3013033 1.3163445 1.3858588 1.4327122 1.4927380 1.5638240 1.5924375 1.6262767 1.6878128 1.7108579 1.7534312 1.8408547 1.8773658 1.9204774 1.9732099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.64000 1392 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833941 -3.3827768 -3.3822581 -3.3816435 -3.3762476 -3.3761160 -2.0033282 -2.0033048 -2.0031927 -2.0031581 -2.0030477 -2.0030363 -2.0022937 -2.0022801 -2.0021697 -2.0020982 -1.4557955 -0.4345766 -0.3744979 -0.3529026 -0.2313899 -0.2082588 0.2152589 0.2524518 0.3263837 0.3281191 0.3325075 0.3419208 0.4135899 0.4269456 0.4450552 0.4460646 0.4534634 0.4626561 0.5770599 0.6148950 0.6363554 0.6561030 0.7403188 0.8347837 0.8745023 0.9042559 0.9581648 0.9711341 0.9986344 1.0731138 1.1020431 1.1267028 1.1397731 1.1766328 1.1915923 1.2201745 1.2221593 1.2478293 1.2942881 1.3032884 1.3182028 1.3864215 1.4260873 1.5152653 1.5622654 1.5977688 1.6362109 1.6600014 1.7163094 1.7344317 1.8295591 1.8753575 1.9223781 1.9844625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 842.190 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.64000 1393 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834288 -3.3831228 -3.3819149 -3.3816114 -3.3762131 -3.3761488 -2.0033238 -2.0032976 -2.0032012 -2.0031511 -2.0030357 -2.0030336 -2.0022922 -2.0022863 -2.0021688 -2.0020921 -1.4556168 -0.4345166 -0.3738635 -0.3544767 -0.2308938 -0.2072741 0.2144031 0.2487702 0.3281906 0.3304866 0.3318532 0.3425634 0.4153801 0.4216002 0.4457089 0.4474371 0.4513222 0.4625499 0.5764430 0.6108910 0.6354919 0.6474679 0.7399570 0.8447259 0.8735882 0.8952292 0.9631195 0.9688596 1.0096600 1.0848957 1.1002694 1.1297193 1.1448679 1.1772861 1.1931208 1.2219272 1.2232590 1.2415177 1.2927847 1.3034894 1.3209178 1.3964774 1.4173327 1.5346632 1.5649867 1.5952578 1.6304830 1.6553773 1.7055247 1.7343736 1.8193318 1.8728656 1.9210460 1.9902292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.64000 1394 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834626 -3.3834618 -3.3815801 -3.3815796 -3.3761810 -3.3761804 -2.0033290 -2.0033044 -2.0032018 -2.0031476 -2.0030254 -2.0030159 -2.0022921 -2.0022896 -2.0021653 -2.0020930 -1.4554459 -0.4338093 -0.3734893 -0.3565232 -0.2305938 -0.2061158 0.2146323 0.2448704 0.3277716 0.3319016 0.3333265 0.3435530 0.4155834 0.4169903 0.4467263 0.4491669 0.4500001 0.4629776 0.5732990 0.6078668 0.6330313 0.6389821 0.7407902 0.8557801 0.8714017 0.8904392 0.9554706 0.9803141 1.0204996 1.0870596 1.1042314 1.1347386 1.1496997 1.1813883 1.1935120 1.2210011 1.2217606 1.2362964 1.2900140 1.3028692 1.3267228 1.4057843 1.4148992 1.5412953 1.5668008 1.6024182 1.6096120 1.6593018 1.7013730 1.7417692 1.8097188 1.8715929 1.9198525 1.9874283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.64000 1395 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837880 -3.3834952 -3.3815500 -3.3812589 -3.3762121 -3.3761488 -2.0033356 -2.0033101 -2.0032014 -2.0031517 -2.0030233 -2.0030173 -2.0022930 -2.0022887 -2.0021669 -2.0020931 -1.4552852 -0.4324720 -0.3733617 -0.3590188 -0.2303928 -0.2049128 0.2159243 0.2410173 0.3261922 0.3321375 0.3358251 0.3448542 0.4117522 0.4159921 0.4452301 0.4504389 0.4529013 0.4637985 0.5681655 0.6041848 0.6264637 0.6351616 0.7426549 0.8623419 0.8699656 0.8936388 0.9487554 0.9931175 1.0282540 1.0802484 1.1169344 1.1373882 1.1560754 1.1780664 1.1994657 1.2149310 1.2198942 1.2369329 1.2865482 1.3029583 1.3353786 1.3932054 1.4358894 1.5374217 1.5537105 1.5982178 1.6280221 1.6467537 1.7146292 1.7485518 1.8010144 1.8723231 1.9193821 1.9814221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.54000 0.64000 1396 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840947 -3.3835265 -3.3815216 -3.3809570 -3.3762419 -3.3761187 -2.0033402 -2.0033073 -2.0032046 -2.0031656 -2.0030239 -2.0030143 -2.0023024 -2.0022833 -2.0021835 -2.0020961 -1.4551368 -0.4305329 -0.3734498 -0.3619375 -0.2302501 -0.2037346 0.2181621 0.2374581 0.3244160 0.3312065 0.3383756 0.3463096 0.4076246 0.4153684 0.4428953 0.4520314 0.4570589 0.4648973 0.5622010 0.5972932 0.6212795 0.6326237 0.7455366 0.8568228 0.8798133 0.9011435 0.9444207 1.0053953 1.0303967 1.0780445 1.1260339 1.1402452 1.1602801 1.1711039 1.2050777 1.2129855 1.2181326 1.2403479 1.2834315 1.3035274 1.3451820 1.3802155 1.4572406 1.5239134 1.5382667 1.6008900 1.6259284 1.6631112 1.7279651 1.7557712 1.7942866 1.8751038 1.9189910 1.9740265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 0.64000 1397 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843785 -3.3835547 -3.3814955 -3.3806782 -3.3762690 -3.3760909 -2.0033415 -2.0033070 -2.0032027 -2.0031680 -2.0030161 -2.0030059 -2.0023129 -2.0022877 -2.0021811 -2.0020997 -1.4550025 -0.4280313 -0.3737103 -0.3652476 -0.2301628 -0.2026085 0.2210765 0.2344771 0.3225225 0.3295539 0.3406063 0.3477504 0.4039123 0.4147661 0.4405583 0.4537377 0.4612638 0.4662251 0.5563992 0.5877928 0.6181985 0.6296878 0.7495811 0.8524795 0.8883206 0.9106349 0.9435834 1.0116308 1.0315914 1.0813148 1.1271772 1.1436119 1.1548063 1.1779780 1.2017185 1.2138100 1.2231338 1.2444761 1.2811778 1.3044816 1.3467244 1.3763763 1.4738580 1.5065310 1.5266778 1.6110827 1.6125722 1.6943798 1.7328857 1.7673426 1.7904752 1.8793320 1.9170824 1.9641261 1.9838405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 816.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.58000 0.64000 1398 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846344 -3.3835799 -3.3814722 -3.3804265 -3.3762929 -3.3760659 -2.0033353 -2.0033060 -2.0031975 -2.0031566 -2.0030269 -2.0029874 -2.0023050 -2.0022873 -2.0021801 -2.0020971 -1.4548836 -0.4250196 -0.3740960 -0.3689052 -0.2301408 -0.2015454 0.2239747 0.2326658 0.3203423 0.3277877 0.3421742 0.3491902 0.4006517 0.4143786 0.4383140 0.4554685 0.4646972 0.4679697 0.5514739 0.5779618 0.6146843 0.6266742 0.7549856 0.8507766 0.8926504 0.9214050 0.9465855 1.0083027 1.0374070 1.0862805 1.1253967 1.1360465 1.1626168 1.1867002 1.1974400 1.2109250 1.2312961 1.2488701 1.2801573 1.3053574 1.3336517 1.3873093 1.4710148 1.5052395 1.5165290 1.6032935 1.6269988 1.7161869 1.7387784 1.7808339 1.7908895 1.8837643 1.9105009 1.9498731 1.9588900 1.9995864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.64000 1399 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848600 -3.3836022 -3.3814523 -3.3802071 -3.3763145 -3.3760450 -2.0033538 -2.0033192 -2.0032091 -2.0031660 -2.0030210 -2.0029701 -2.0022998 -2.0022892 -2.0021786 -2.0020876 -1.4547813 -0.4215645 -0.3746078 -0.3728034 -0.2301882 -0.2005576 0.2252090 0.2334534 0.3176706 0.3264962 0.3428047 0.3507206 0.3978340 0.4143167 0.4361488 0.4571708 0.4666666 0.4703343 0.5478918 0.5691842 0.6092306 0.6242368 0.7618337 0.8511352 0.8936230 0.9315815 0.9516519 1.0051791 1.0384233 1.0915249 1.1260983 1.1314751 1.1706318 1.1897339 1.1965666 1.2078847 1.2347121 1.2551148 1.2809375 1.3042194 1.3194087 1.3978807 1.4575021 1.5023075 1.5205885 1.6002580 1.6456099 1.7144437 1.7611503 1.7862478 1.8025957 1.8864649 1.8951102 1.9306721 1.9391316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 0.64000 1400 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850480 -3.3836212 -3.3814347 -3.3800240 -3.3763325 -3.3760264 -2.0033710 -2.0033173 -2.0032057 -2.0031681 -2.0030333 -2.0029815 -2.0023227 -2.0023184 -2.0021861 -2.0020960 -1.4546966 -0.4177544 -0.3772245 -0.3748371 -0.2302932 -0.1996690 0.2245985 0.2367064 0.3146030 0.3259573 0.3424947 0.3522911 0.3954862 0.4146404 0.4340304 0.4587590 0.4676978 0.4724967 0.5457966 0.5623433 0.6019199 0.6224658 0.7699678 0.8519370 0.8940082 0.9387730 0.9556734 1.0075393 1.0320396 1.0985366 1.1290200 1.1325728 1.1739011 1.1845964 1.1991572 1.2091610 1.2319796 1.2636982 1.2832871 1.2970313 1.3145422 1.3977446 1.4484568 1.4975336 1.5300515 1.6043725 1.6636307 1.7097324 1.7770301 1.7900643 1.8183951 1.8715827 1.8863248 1.9151436 1.9304774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.64000 0.64000 1401 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851980 -3.3836364 -3.3814208 -3.3798771 -3.3763467 -3.3760117 -2.0033615 -2.0033108 -2.0032026 -2.0031705 -2.0030410 -2.0029852 -2.0023226 -2.0023077 -2.0021897 -2.0020940 -1.4546300 -0.4137164 -0.3815043 -0.3752865 -0.2304290 -0.1989149 0.2236555 0.2404969 0.3115156 0.3261077 0.3414826 0.3537122 0.3936306 0.4153343 0.4319467 0.4601561 0.4682770 0.4739185 0.5446287 0.5584550 0.5935321 0.6211389 0.7789369 0.8510471 0.8962952 0.9417872 0.9584423 1.0055790 1.0331421 1.1055279 1.1288798 1.1415384 1.1680040 1.1806441 1.2009372 1.2119741 1.2269915 1.2705819 1.2840504 1.2943030 1.3162980 1.3869860 1.4405203 1.5018945 1.5364619 1.6154397 1.6743292 1.7129235 1.7810585 1.7900270 1.8278192 1.8500484 1.8871934 1.9095758 1.9310378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 0.64000 1402 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836469 -3.3814110 -3.3797706 -3.3763566 -3.3760017 -2.0033580 -2.0033163 -2.0031964 -2.0031728 -2.0030433 -2.0029626 -2.0023377 -2.0023006 -2.0021927 -2.0021019 -1.4545821 -0.4096728 -0.3857385 -0.3756106 -0.2305607 -0.1983364 0.2229115 0.2438120 0.3088560 0.3267408 0.3401144 0.3548227 0.3922839 0.4162864 0.4299914 0.4612735 0.4685638 0.4746496 0.5433601 0.5585394 0.5848442 0.6201710 0.7878957 0.8475971 0.9010281 0.9422627 0.9613754 0.9924164 1.0496108 1.1097956 1.1290058 1.1458051 1.1622654 1.1774719 1.2034701 1.2071790 1.2276509 1.2700757 1.2847440 1.3017540 1.3196781 1.3729054 1.4305964 1.5114525 1.5400083 1.6313829 1.6766070 1.7236743 1.7741816 1.7843276 1.8273240 1.8343255 1.8935425 1.9117066 1.9422547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1009.801 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.68000 0.64000 1403 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853723 -3.3836535 -3.3814047 -3.3797062 -3.3763629 -3.3759953 -2.0033591 -2.0033156 -2.0031955 -2.0031728 -2.0030409 -2.0029524 -2.0023359 -2.0022959 -2.0021924 -2.0020964 -1.4545533 -0.4061464 -0.3893784 -0.3758144 -0.2306557 -0.1979716 0.2224637 0.2460670 0.3070421 0.3274993 0.3388613 0.3555226 0.3914677 0.4172139 0.4284521 0.4620078 0.4686697 0.4749260 0.5420858 0.5621137 0.5765670 0.6195690 0.7952591 0.8431603 0.9060183 0.9431950 0.9643122 0.9788151 1.0703414 1.1077281 1.1281816 1.1373081 1.1703652 1.1757275 1.1963392 1.2061282 1.2310690 1.2665338 1.2872445 1.3107869 1.3232320 1.3605008 1.4219641 1.5197024 1.5415211 1.6466698 1.6806389 1.7232204 1.7668078 1.7826862 1.8180100 1.8281329 1.8979339 1.9183262 1.9583918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.70000 0.64000 1404 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853944 -3.3836559 -3.3814029 -3.3796861 -3.3763661 -3.3759930 -2.0033755 -2.0033313 -2.0031949 -2.0031843 -2.0030619 -2.0029550 -2.0023557 -2.0023099 -2.0022072 -2.0021140 -1.4545436 -0.4045225 -0.3910404 -0.3758843 -0.2306901 -0.1978471 0.2223159 0.2468683 0.3063940 0.3278572 0.3383278 0.3557577 0.3911889 0.4176266 0.4278303 0.4622645 0.4686863 0.4749733 0.5415689 0.5662984 0.5708983 0.6193629 0.7983284 0.8409738 0.9081435 0.9442777 0.9673705 0.9708165 1.0859618 1.0985113 1.1264046 1.1348103 1.1721527 1.1845224 1.1846035 1.2067923 1.2321936 1.2647794 1.2881564 1.3151805 1.3245301 1.3549183 1.4184767 1.5228743 1.5418455 1.6522844 1.6888165 1.7121466 1.7718564 1.7786619 1.8124801 1.8264327 1.8990663 1.9219869 1.9655029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.06000 0.66000 1405 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843131 -3.3833448 -3.3816751 -3.3807148 -3.3764693 -3.3759011 -2.0033230 -2.0032769 -2.0031928 -2.0031593 -2.0031247 -2.0030437 -2.0023098 -2.0022814 -2.0021900 -2.0021129 -1.4571415 -0.4183579 -0.3839330 -0.3551744 -0.2471027 -0.2022665 0.2364905 0.2647065 0.3096659 0.3161483 0.3254227 0.3572597 0.3863436 0.4414756 0.4599255 0.4642285 0.4676403 0.4731003 0.5694194 0.6018243 0.6526795 0.6663044 0.7606459 0.8394265 0.8776351 0.9032322 0.9266200 0.9706761 1.0121800 1.0611844 1.0817908 1.0887821 1.1338141 1.1501186 1.1759304 1.2041938 1.2459894 1.2659968 1.2863897 1.2874400 1.3139061 1.3359123 1.4312110 1.4800353 1.5003448 1.6038734 1.6810347 1.7031029 1.7484802 1.8197328 1.8342593 1.8693653 1.9218092 1.9516108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.08000 0.66000 1406 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845512 -3.3833212 -3.3816968 -3.3804777 -3.3764932 -3.3758783 -2.0033216 -2.0032684 -2.0031965 -2.0031629 -2.0031335 -2.0030428 -2.0023132 -2.0022799 -2.0021851 -2.0021124 -1.4573060 -0.4140892 -0.3853767 -0.3575901 -0.2501487 -0.2001386 0.2373383 0.2666683 0.3076642 0.3158368 0.3245367 0.3610348 0.3827304 0.4420626 0.4600690 0.4674368 0.4712242 0.4750229 0.5723483 0.5931224 0.6534346 0.6653286 0.7622942 0.8457758 0.8698099 0.8921221 0.9390950 0.9765238 1.0162437 1.0556195 1.0784692 1.0826782 1.1263739 1.1642447 1.1816756 1.1984179 1.2522211 1.2660609 1.2774245 1.2861636 1.3058018 1.3455211 1.4163962 1.4685915 1.5062954 1.6075812 1.6912680 1.7157133 1.7435401 1.8182714 1.8311842 1.8610162 1.8929060 1.9577842 1.9965318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.10000 0.66000 1407 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847564 -3.3833010 -3.3817153 -3.3802738 -3.3765131 -3.3758590 -2.0033064 -2.0032550 -2.0032025 -2.0031626 -2.0031356 -2.0030692 -2.0023181 -2.0022721 -2.0021771 -2.0021209 -1.4574486 -0.4095440 -0.3866311 -0.3605636 -0.2528707 -0.1981408 0.2371034 0.2692308 0.3055435 0.3158750 0.3240727 0.3646769 0.3794832 0.4431100 0.4598559 0.4703244 0.4731030 0.4776349 0.5761801 0.5849085 0.6539223 0.6626992 0.7641292 0.8515099 0.8595685 0.8885379 0.9524975 0.9816075 1.0078590 1.0534911 1.0740150 1.0894580 1.1199491 1.1745018 1.1864029 1.1936429 1.2563554 1.2584291 1.2715954 1.2853488 1.3033157 1.3558052 1.4059910 1.4565337 1.5092041 1.6116299 1.6912858 1.7329918 1.7457505 1.8135219 1.8301130 1.8465546 1.8730655 1.9597143 1.9815899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.12000 0.66000 1408 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849235 -3.3832838 -3.3817306 -3.3801062 -3.3765297 -3.3758426 -2.0032815 -2.0032524 -2.0031947 -2.0031564 -2.0031339 -2.0030627 -2.0023173 -2.0022599 -2.0021807 -2.0021138 -1.4575665 -0.4048916 -0.3876164 -0.3640011 -0.2551589 -0.1963916 0.2363118 0.2718811 0.3034235 0.3162586 0.3239248 0.3678802 0.3767401 0.4446399 0.4593096 0.4727785 0.4742127 0.4798612 0.5753702 0.5833509 0.6519173 0.6606744 0.7665633 0.8431342 0.8629396 0.8899601 0.9642955 0.9817034 0.9987761 1.0533318 1.0685668 1.0991701 1.1211464 1.1729083 1.1896394 1.1963851 1.2440248 1.2589597 1.2712187 1.2848250 1.3035300 1.3598505 1.4071088 1.4448210 1.5088100 1.6160271 1.6873819 1.7364541 1.7627182 1.8061013 1.8192867 1.8399262 1.8673732 1.9548183 1.9707468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.14000 0.66000 1409 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850517 -3.3832707 -3.3817424 -3.3799782 -3.3765417 -3.3758306 -2.0032842 -2.0032505 -2.0031975 -2.0031426 -2.0031357 -2.0030514 -2.0022966 -2.0022687 -2.0021710 -2.0021156 -1.4576571 -0.4004271 -0.3882144 -0.3677150 -0.2569334 -0.1949901 0.2354070 0.2741765 0.3015183 0.3168273 0.3239880 0.3702119 0.3748015 0.4465543 0.4584453 0.4747033 0.4751788 0.4810827 0.5696424 0.5889884 0.6460623 0.6611000 0.7696089 0.8314051 0.8706809 0.8946134 0.9660740 0.9732906 1.0056052 1.0538376 1.0624278 1.1013990 1.1349141 1.1638021 1.1931495 1.2006921 1.2302244 1.2593903 1.2716889 1.2845323 1.3051858 1.3557379 1.4201270 1.4353608 1.5049775 1.6204349 1.6838603 1.7316903 1.7738793 1.7944065 1.8178601 1.8417757 1.8699115 1.9411859 1.9667299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 822.850 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.16000 0.66000 1410 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851386 -3.3832623 -3.3817502 -3.3798927 -3.3765503 -3.3758224 -2.0032878 -2.0032478 -2.0031929 -2.0031479 -2.0031406 -2.0030486 -2.0023034 -2.0022898 -2.0021768 -2.0021207 -1.4577185 -0.3967361 -0.3882184 -0.3713125 -0.2581417 -0.1940124 0.2346772 0.2758387 0.3000615 0.3173548 0.3241537 0.3709237 0.3743421 0.4485807 0.4573418 0.4760207 0.4761000 0.4813431 0.5653918 0.5950755 0.6391875 0.6621489 0.7727860 0.8220111 0.8768472 0.9024666 0.9494646 0.9766006 1.0173491 1.0480389 1.0648307 1.0976086 1.1507127 1.1577806 1.1952381 1.2003085 1.2192947 1.2586076 1.2719811 1.2839528 1.3071184 1.3498907 1.4244889 1.4414476 1.4977677 1.6246317 1.6815207 1.7217254 1.7739903 1.7859111 1.8309032 1.8428194 1.8785597 1.9249568 1.9623374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.18000 0.66000 1411 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851822 -3.3832581 -3.3817544 -3.3798493 -3.3765548 -3.3758180 -2.0032720 -2.0032476 -2.0031879 -2.0031654 -2.0031396 -2.0030521 -2.0022978 -2.0022859 -2.0021726 -2.0021129 -1.4577496 -0.3947136 -0.3876408 -0.3738718 -0.2587529 -0.1935104 0.2342796 0.2767102 0.2992663 0.3176612 0.3242904 0.3706214 0.3747648 0.4501226 0.4563600 0.4767142 0.4767653 0.4811255 0.5632120 0.5994898 0.6342013 0.6628360 0.7750177 0.8165797 0.8800267 0.9123499 0.9347672 0.9781677 1.0284640 1.0388080 1.0729605 1.0904445 1.1485574 1.1732354 1.1893973 1.1979439 1.2151080 1.2579239 1.2722208 1.2837468 1.3084286 1.3461389 1.4210698 1.4557758 1.4893628 1.6276930 1.6806611 1.7134658 1.7730884 1.7816770 1.8391141 1.8454318 1.8913869 1.9090976 1.9579448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38000 0.66000 1412 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834760 -3.3833941 -3.3816337 -3.3815520 -3.3763826 -3.3759855 -2.0033298 -2.0032977 -2.0031952 -2.0031706 -2.0031012 -2.0030276 -2.0022947 -2.0022701 -2.0021953 -2.0020988 -1.4565505 -0.4285133 -0.3791552 -0.3515490 -0.2375669 -0.2079633 0.2270824 0.2621328 0.3157956 0.3187344 0.3302448 0.3474989 0.3984875 0.4408858 0.4516870 0.4539169 0.4586734 0.4681524 0.5680689 0.6200831 0.6481582 0.6637956 0.7529407 0.8261643 0.8976059 0.9008352 0.9484976 0.9575045 0.9841195 1.0788241 1.0878340 1.0941500 1.1424921 1.1610726 1.1701414 1.2160010 1.2216005 1.2607735 1.2927300 1.2940178 1.3155896 1.3712641 1.4565325 1.4675134 1.5258219 1.5892461 1.6448709 1.6950562 1.7503166 1.8080215 1.8525110 1.8887154 1.8930802 1.9767384 1.9887892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.40000 0.66000 1413 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834735 -3.3830998 -3.3819299 -3.3815574 -3.3763491 -3.3760171 -2.0033226 -2.0032988 -2.0031966 -2.0031666 -2.0030830 -2.0030285 -2.0022971 -2.0022709 -2.0021680 -2.0020974 -1.4563335 -0.4308022 -0.3776397 -0.3515187 -0.2348818 -0.2090812 0.2232045 0.2606043 0.3184281 0.3203321 0.3317361 0.3453646 0.4026086 0.4390204 0.4482865 0.4508717 0.4575178 0.4662345 0.5695650 0.6214543 0.6444925 0.6629872 0.7495195 0.8258482 0.8903474 0.9083755 0.9466420 0.9677079 0.9836003 1.0675025 1.0913826 1.1026053 1.1419230 1.1715665 1.1777278 1.2146477 1.2184369 1.2586567 1.2934116 1.2967361 1.3149427 1.3859287 1.4470893 1.4674010 1.5456445 1.5844613 1.6370321 1.7009908 1.7365141 1.7915900 1.8607237 1.8711744 1.8992269 1.9714986 1.9951100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1230.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.42000 0.66000 1414 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835062 -3.3827613 -3.3822707 -3.3815280 -3.3763151 -3.3760498 -2.0033253 -2.0033042 -2.0031975 -2.0031671 -2.0030736 -2.0030370 -2.0023011 -2.0022744 -2.0021604 -2.0020950 -1.4561129 -0.4324763 -0.3762693 -0.3520347 -0.2327408 -0.2095624 0.2197531 0.2581284 0.3214265 0.3223319 0.3326080 0.3440610 0.4064705 0.4348053 0.4473818 0.4484471 0.4560624 0.4644654 0.5713591 0.6201893 0.6410801 0.6604891 0.7463130 0.8288400 0.8846653 0.9100505 0.9483270 0.9715601 0.9897034 1.0610423 1.0982693 1.1122619 1.1356962 1.1798342 1.1842081 1.2123735 1.2200563 1.2561754 1.2939028 1.2996367 1.3165537 1.3918340 1.4382565 1.4753312 1.5607167 1.5857747 1.6300695 1.7092046 1.7165041 1.7719349 1.8519382 1.8639395 1.9114846 1.9692941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1062.040 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.44000 0.66000 1415 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835407 -3.3826187 -3.3824158 -3.3814964 -3.3762807 -3.3760827 -2.0033203 -2.0033123 -2.0031903 -2.0031631 -2.0030588 -2.0030340 -2.0022974 -2.0022782 -2.0021591 -2.0020920 -1.4558923 -0.4335139 -0.3750960 -0.3530669 -0.2312116 -0.2093746 0.2170291 0.2547831 0.3241492 0.3250193 0.3327165 0.3436636 0.4097582 0.4295803 0.4467583 0.4479729 0.4541655 0.4631579 0.5727252 0.6169543 0.6386168 0.6552643 0.7439617 0.8349036 0.8813083 0.9046542 0.9555065 0.9699370 0.9977621 1.0648784 1.1044472 1.1196213 1.1322367 1.1793903 1.1895966 1.2162657 1.2212839 1.2529725 1.2939394 1.3021764 1.3193343 1.3921745 1.4306993 1.4923454 1.5645404 1.5952206 1.6284061 1.6898756 1.7200841 1.7507237 1.8369046 1.8630192 1.9180286 1.9772330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1586.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.46000 0.66000 1416 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835761 -3.3829666 -3.3820704 -3.3814643 -3.3762467 -3.3761164 -2.0033321 -2.0033087 -2.0032002 -2.0031459 -2.0030440 -2.0030292 -2.0022910 -2.0022814 -2.0021693 -2.0021093 -1.4556755 -0.4339045 -0.3741580 -0.3545867 -0.2302232 -0.2086257 0.2152335 0.2508181 0.3261761 0.3280574 0.3324634 0.3439850 0.4121090 0.4242849 0.4464987 0.4487996 0.4519011 0.4624996 0.5727220 0.6132006 0.6367783 0.6473255 0.7428953 0.8431241 0.8799522 0.8966509 0.9602818 0.9693770 1.0080454 1.0756093 1.1049636 1.1227812 1.1366805 1.1781492 1.1927118 1.2202071 1.2221042 1.2483754 1.2932883 1.3030961 1.3223737 1.3972667 1.4214919 1.5144347 1.5647328 1.5976889 1.6388374 1.6632603 1.7216682 1.7363519 1.8244418 1.8615022 1.9187314 1.9888493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.66000 1417 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836106 -3.3833103 -3.3817310 -3.3814328 -3.3762128 -3.3761491 -2.0033321 -2.0033103 -2.0032033 -2.0031475 -2.0030320 -2.0030242 -2.0022919 -2.0022899 -2.0021694 -2.0020936 -1.4554657 -0.4336488 -0.3734753 -0.3565666 -0.2296120 -0.2075164 0.2144835 0.2465325 0.3271946 0.3302726 0.3330857 0.3447750 0.4132590 0.4193003 0.4470091 0.4496079 0.4502908 0.4624725 0.5705784 0.6099229 0.6350114 0.6377163 0.7431629 0.8524501 0.8764309 0.8931679 0.9540761 0.9800711 1.0197190 1.0865124 1.1006980 1.1283793 1.1413041 1.1808545 1.1943221 1.2208471 1.2217676 1.2435257 1.2913313 1.3031001 1.3269997 1.4086769 1.4125499 1.5343070 1.5659557 1.5967978 1.6334703 1.6587500 1.7048365 1.7410510 1.8139328 1.8610679 1.9180365 1.9918984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.66000 1418 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836438 -3.3836431 -3.3814023 -3.3814018 -3.3761805 -3.3761799 -2.0033309 -2.0033080 -2.0031994 -2.0031469 -2.0030185 -2.0030051 -2.0022913 -2.0022877 -2.0021605 -2.0020915 -1.4552660 -0.4327579 -0.3730492 -0.3589800 -0.2292148 -0.2062460 0.2148194 0.2422064 0.3267038 0.3313913 0.3350681 0.3459232 0.4129154 0.4151898 0.4453919 0.4509355 0.4516549 0.4629577 0.5663222 0.6062652 0.6284536 0.6329623 0.7446184 0.8610288 0.8700674 0.8970339 0.9479776 0.9930083 1.0301620 1.0850517 1.1078890 1.1312399 1.1470826 1.1821058 1.1981972 1.2174961 1.2205032 1.2419252 1.2883171 1.3032097 1.3345957 1.3969464 1.4308329 1.5433547 1.5645239 1.6070434 1.6122761 1.6627642 1.7002524 1.7455763 1.8052786 1.8625705 1.9178820 1.9884482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.66000 1419 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839608 -3.3836762 -3.3813732 -3.3810901 -3.3762112 -3.3761491 -2.0033391 -2.0033100 -2.0032000 -2.0031671 -2.0030162 -2.0030101 -2.0022909 -2.0022800 -2.0021756 -2.0020902 -1.4550792 -0.4312540 -0.3728623 -0.3618010 -0.2289274 -0.2049541 0.2162020 0.2380797 0.3254388 0.3315439 0.3373785 0.3473162 0.4097986 0.4136683 0.4427705 0.4521453 0.4551447 0.4638314 0.5607658 0.5997274 0.6221359 0.6304129 0.7471785 0.8585685 0.8756099 0.9029487 0.9447878 1.0065365 1.0355152 1.0811057 1.1187152 1.1315485 1.1549390 1.1748121 1.2051019 1.2144209 1.2189461 1.2434906 1.2849194 1.3037312 1.3444485 1.3827217 1.4526340 1.5410706 1.5531402 1.6011163 1.6305371 1.6503580 1.7150698 1.7468142 1.7986960 1.8661417 1.9179840 1.9816242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 832.973 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.54000 0.66000 1420 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842569 -3.3837062 -3.3813461 -3.3807999 -3.3762393 -3.3761200 -2.0033356 -2.0033075 -2.0031965 -2.0031655 -2.0030101 -2.0030058 -2.0023097 -2.0022898 -2.0021788 -2.0020994 -1.4549077 -0.4291696 -0.3728814 -0.3649994 -0.2287067 -0.2037135 0.2184992 0.2343629 0.3239028 0.3307291 0.3396091 0.3487621 0.4061474 0.4129202 0.4401440 0.4533860 0.4591293 0.4650235 0.5548866 0.5901284 0.6185989 0.6273608 0.7509330 0.8536113 0.8856695 0.9082904 0.9458697 1.0185016 1.0342956 1.0831800 1.1220695 1.1374109 1.1549360 1.1725917 1.2048719 1.2162885 1.2207616 1.2466938 1.2823801 1.3048609 1.3506596 1.3736384 1.4729900 1.5291271 1.5400320 1.6032525 1.6292190 1.6657024 1.7306428 1.7475633 1.7946690 1.8713545 1.9173204 1.9722070 1.9954268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.56000 0.66000 1421 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845275 -3.3837333 -3.3813214 -3.3805343 -3.3762652 -3.3760935 -2.0033422 -2.0033178 -2.0032003 -2.0031659 -2.0030097 -2.0029906 -2.0023106 -2.0022871 -2.0021799 -2.0020982 -1.4547535 -0.4265486 -0.3730657 -0.3685374 -0.2285476 -0.2025544 0.2214063 0.2313203 0.3221641 0.3293264 0.3414822 0.3501193 0.4028712 0.4123398 0.4376475 0.4547057 0.4627046 0.4666554 0.5494654 0.5797234 0.6151081 0.6241964 0.7560768 0.8512943 0.8926496 0.9147653 0.9507943 1.0197460 1.0372224 1.0887440 1.1210552 1.1369529 1.1549923 1.1808786 1.2015745 1.2134772 1.2284706 1.2507823 1.2807744 1.3061712 1.3396540 1.3826553 1.4841327 1.5166474 1.5307200 1.6132172 1.6169327 1.6956172 1.7329753 1.7591515 1.7933543 1.8771503 1.9137543 1.9588073 1.9720359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.58000 0.66000 1422 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847693 -3.3837575 -3.3812998 -3.3802982 -3.3762879 -3.3760702 -2.0033512 -2.0033154 -2.0032049 -2.0031640 -2.0030108 -2.0029767 -2.0023021 -2.0022945 -2.0021801 -2.0020879 -1.4546184 -0.4234484 -0.3734321 -0.3723034 -0.2284574 -0.2014893 0.2239440 0.2297700 0.3201020 0.3278942 0.3427047 0.3514001 0.4000222 0.4120337 0.4352908 0.4560822 0.4650083 0.4690299 0.5450856 0.5700473 0.6098606 0.6215506 0.7627360 0.8515818 0.8945393 0.9243104 0.9572050 1.0136799 1.0424470 1.0943502 1.1199866 1.1309228 1.1641415 1.1892258 1.1980639 1.2100166 1.2325000 1.2565888 1.2809457 1.3066701 1.3239979 1.3962433 1.4760522 1.5136608 1.5291993 1.6083884 1.6289726 1.7137463 1.7393036 1.7733112 1.7962748 1.8818534 1.9042134 1.9423840 1.9455665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.66000 1423 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849759 -3.3837782 -3.3812812 -3.3800970 -3.3763076 -3.3760502 -2.0033634 -2.0033244 -2.0032050 -2.0031745 -2.0030252 -2.0029807 -2.0023188 -2.0023113 -2.0021834 -2.0020983 -1.4545038 -0.4199424 -0.3765556 -0.3736123 -0.2284374 -0.2005316 0.2239719 0.2315858 0.3176297 0.3269222 0.3430754 0.3526818 0.3976230 0.4120772 0.4330475 0.4574594 0.4662135 0.4715450 0.5420790 0.5619633 0.6027779 0.6195020 0.7708082 0.8534155 0.8943962 0.9336782 0.9623782 1.0107522 1.0403216 1.1009351 1.1182584 1.1326728 1.1715487 1.1904410 1.1985213 1.2082410 1.2309368 1.2648444 1.2825640 1.3016515 1.3158189 1.4036644 1.4638268 1.5073248 1.5379225 1.6070038 1.6461334 1.7120274 1.7613739 1.7811795 1.8066815 1.8826270 1.8867446 1.9244728 1.9291540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.62000 0.66000 1424 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851457 -3.3837953 -3.3812662 -3.3799319 -3.3763235 -3.3760342 -2.0033751 -2.0033312 -2.0032052 -2.0031747 -2.0030295 -2.0029780 -2.0023260 -2.0023196 -2.0021857 -2.0020944 -1.4544109 -0.4161297 -0.3807980 -0.3739686 -0.2284739 -0.1997044 0.2227681 0.2351221 0.3149227 0.3265914 0.3426283 0.3539342 0.3956725 0.4124888 0.4308908 0.4587847 0.4668681 0.4734343 0.5403362 0.5562674 0.5945767 0.6178497 0.7798900 0.8549461 0.8951636 0.9395069 0.9652324 1.0099477 1.0368512 1.1088099 1.1172151 1.1397215 1.1718193 1.1867589 1.2002284 1.2107094 1.2253056 1.2729873 1.2844759 1.2946445 1.3172423 1.3995167 1.4544223 1.5063407 1.5452973 1.6130725 1.6608954 1.7114046 1.7761379 1.7850134 1.8203767 1.8614729 1.8825453 1.9121190 1.9249327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.66000 1425 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852749 -3.3838082 -3.3812538 -3.3798046 -3.3763353 -3.3760212 -2.0033399 -2.0033187 -2.0031924 -2.0031715 -2.0030307 -2.0029505 -2.0023387 -2.0022938 -2.0021880 -2.0020875 -1.4543405 -0.4121640 -0.3850823 -0.3742659 -0.2285411 -0.1990393 0.2217000 0.2385712 0.3123629 0.3268119 0.3416231 0.3550265 0.3941955 0.4132112 0.4288630 0.4599676 0.4671797 0.4745601 0.5390926 0.5538945 0.5860368 0.6165499 0.7892507 0.8543932 0.8982671 0.9412981 0.9675136 1.0009453 1.0459302 1.1151316 1.1169592 1.1478009 1.1643936 1.1844375 1.2032053 1.2094835 1.2234130 1.2734177 1.2854961 1.2994866 1.3219770 1.3875851 1.4443301 1.5128156 1.5493013 1.6252631 1.6694194 1.7182138 1.7801722 1.7824107 1.8267623 1.8421480 1.8839375 1.9080235 1.9312279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.66000 0.66000 1426 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838171 -3.3812459 -3.3797192 -3.3763436 -3.3760132 -2.0033624 -2.0033199 -2.0031957 -2.0031728 -2.0030339 -2.0029512 -2.0023388 -2.0022964 -2.0021907 -2.0020960 -1.4542932 -0.4083555 -0.3890981 -0.3744830 -0.2286090 -0.1985712 0.2209798 0.2412437 0.3103553 0.3273393 0.3404611 0.3558215 0.3931947 0.4140539 0.4271323 0.4608907 0.4672552 0.4750735 0.5377654 0.5550725 0.5779647 0.6156342 0.7976503 0.8517353 0.9027858 0.9418917 0.9698574 0.9878110 1.0637403 1.1154453 1.1174885 1.1446810 1.1663347 1.1818240 1.2003245 1.2059267 1.2273628 1.2683228 1.2885653 1.3086345 1.3276402 1.3743519 1.4337885 1.5212039 1.5508643 1.6385405 1.6765233 1.7244114 1.7708289 1.7827130 1.8224057 1.8291653 1.8915186 1.9093479 1.9470221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.66000 1427 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838216 -3.3812418 -3.3796769 -3.3763480 -3.3760089 -2.0033709 -2.0033114 -2.0031928 -2.0031771 -2.0030174 -2.0029503 -2.0023505 -2.0022998 -2.0021832 -2.0020883 -1.4542695 -0.4055526 -0.3920026 -0.3745973 -0.2286506 -0.1983290 0.2206250 0.2427033 0.3092495 0.3277898 0.3396568 0.3562395 0.3926888 0.4146710 0.4260664 0.4614145 0.4672356 0.4752388 0.5368430 0.5579863 0.5718502 0.6151607 0.8030350 0.8490950 0.9060370 0.9432566 0.9722058 0.9772910 1.0833093 1.1059791 1.1175959 1.1390001 1.1762989 1.1806717 1.1896251 1.2075287 1.2306673 1.2648739 1.2902301 1.3161684 1.3318579 1.3649119 1.4268625 1.5266673 1.5511539 1.6456781 1.6905872 1.7145146 1.7713433 1.7814703 1.8131899 1.8241963 1.8966274 1.9127778 1.9651664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.06000 0.68000 1428 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844193 -3.3834920 -3.3815258 -3.3806067 -3.3764974 -3.3758747 -2.0033186 -2.0032640 -2.0031979 -2.0031671 -2.0031431 -2.0030617 -2.0023129 -2.0022801 -2.0021793 -2.0021179 -1.4574297 -0.4147016 -0.3856290 -0.3556629 -0.2512342 -0.2004508 0.2385204 0.2668852 0.3095250 0.3152090 0.3236359 0.3599784 0.3827534 0.4433946 0.4616143 0.4674981 0.4706087 0.4747033 0.5703877 0.5974821 0.6579034 0.6681038 0.7612137 0.8406460 0.8721946 0.9016047 0.9359996 0.9692908 1.0164351 1.0605458 1.0745501 1.0817695 1.1222371 1.1522899 1.1685267 1.1996578 1.2527456 1.2656933 1.2791622 1.2861029 1.3051155 1.3359315 1.4164129 1.4840582 1.5201901 1.6094639 1.6878824 1.7030624 1.7426256 1.8084661 1.8335166 1.8595795 1.9031265 1.9547006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.08000 0.68000 1429 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846413 -3.3834694 -3.3815455 -3.3803852 -3.3765194 -3.3758534 -2.0033010 -2.0032523 -2.0032024 -2.0031629 -2.0031470 -2.0030709 -2.0023145 -2.0022770 -2.0021806 -2.0021247 -1.4576052 -0.4102433 -0.3870315 -0.3581417 -0.2543941 -0.1983098 0.2383227 0.2689295 0.3086617 0.3149990 0.3228063 0.3637819 0.3793496 0.4442770 0.4616059 0.4705563 0.4731421 0.4773736 0.5744801 0.5889362 0.6588101 0.6667927 0.7618276 0.8468167 0.8639060 0.8940160 0.9473599 0.9751043 1.0148034 1.0536084 1.0746067 1.0798125 1.1145996 1.1652990 1.1756967 1.1935878 1.2565022 1.2597588 1.2724220 1.2853480 1.3014251 1.3463624 1.4034132 1.4737691 1.5234620 1.6122846 1.6899584 1.7187728 1.7423417 1.8029181 1.8318758 1.8511119 1.8769696 1.9555743 1.9970388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.10000 0.68000 1430 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834504 -3.3815624 -3.3801992 -3.3765380 -3.3758355 -2.0033008 -2.0032486 -2.0031971 -2.0031527 -2.0031426 -2.0030701 -2.0023153 -2.0022679 -2.0021750 -2.0021224 -1.4577537 -0.4056146 -0.3881757 -0.3611665 -0.2571191 -0.1963822 0.2373042 0.2712476 0.3076377 0.3150420 0.3225225 0.3673774 0.3763501 0.4455924 0.4612264 0.4732322 0.4745452 0.4801875 0.5778858 0.5826797 0.6577595 0.6651087 0.7630108 0.8519291 0.8546087 0.8932046 0.9584274 0.9790961 1.0040809 1.0498179 1.0703496 1.0893010 1.1128018 1.1711901 1.1802703 1.1915303 1.2458073 1.2584712 1.2719748 1.2851544 1.3008652 1.3542358 1.3984933 1.4622406 1.5230045 1.6153948 1.6872444 1.7266147 1.7545017 1.7978349 1.8244195 1.8391335 1.8662930 1.9548684 1.9836230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.12000 0.68000 1431 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3834351 -3.3815758 -3.3800506 -3.3765522 -3.3758212 -2.0032705 -2.0032468 -2.0031884 -2.0031520 -2.0031376 -2.0030650 -2.0023041 -2.0022528 -2.0021785 -2.0021119 -1.4578725 -0.4010682 -0.3889355 -0.3646113 -0.2593169 -0.1947705 0.2360390 0.2733445 0.3065244 0.3152976 0.3226903 0.3703149 0.3740130 0.4473118 0.4605162 0.4754174 0.4756968 0.4821750 0.5724866 0.5873233 0.6523637 0.6657368 0.7650010 0.8400337 0.8628597 0.8962332 0.9663866 0.9739730 1.0010891 1.0463894 1.0658936 1.0950733 1.1231795 1.1654851 1.1828674 1.1966239 1.2323595 1.2575826 1.2727529 1.2852007 1.3017550 1.3536679 1.4074429 1.4511885 1.5188294 1.6184725 1.6844093 1.7245023 1.7687023 1.7986076 1.8060584 1.8359933 1.8684831 1.9478730 1.9746458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 835.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.14000 0.68000 1432 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850830 -3.3834245 -3.3815856 -3.3799434 -3.3765628 -3.3758113 -2.0032799 -2.0032456 -2.0031965 -2.0031493 -2.0031397 -2.0030626 -2.0022949 -2.0022645 -2.0021733 -2.0021173 -1.4579591 -0.3971292 -0.3890414 -0.3682134 -0.2609240 -0.1935582 0.2349174 0.2749302 0.3055214 0.3156001 0.3231260 0.3709617 0.3738292 0.4492549 0.4595470 0.4767512 0.4770720 0.4831113 0.5670860 0.5941531 0.6448784 0.6671937 0.7674759 0.8298181 0.8708309 0.9019140 0.9568389 0.9736612 1.0083759 1.0413287 1.0655659 1.0951655 1.1402993 1.1559190 1.1856907 1.1997601 1.2201872 1.2553929 1.2735331 1.2852978 1.3032787 1.3486197 1.4238560 1.4428769 1.5111895 1.6211928 1.6827018 1.7170838 1.7702766 1.7904674 1.8133035 1.8360436 1.8760257 1.9336553 1.9708333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.16000 0.68000 1433 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851483 -3.3834178 -3.3815913 -3.3798789 -3.3765693 -3.3758050 -2.0032698 -2.0032427 -2.0031901 -2.0031531 -2.0031419 -2.0030524 -2.0022956 -2.0022807 -2.0021725 -2.0021219 -1.4580118 -0.3947279 -0.3881473 -0.3713768 -0.2619015 -0.1928056 0.2341695 0.2758955 0.3048308 0.3158166 0.3235631 0.3699915 0.3750724 0.4510240 0.4585206 0.4776920 0.4780728 0.4832336 0.5636517 0.6004310 0.6378810 0.6683580 0.7696666 0.8228319 0.8765592 0.9102006 0.9411973 0.9764597 1.0160921 1.0352986 1.0710220 1.0912944 1.1444751 1.1619854 1.1861880 1.1971275 1.2128285 1.2534558 1.2739369 1.2853072 1.3047769 1.3441966 1.4318652 1.4464206 1.5014966 1.6235651 1.6820582 1.7086325 1.7676530 1.7834711 1.8236876 1.8410529 1.8859787 1.9172273 1.9679693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.18000 0.68000 1434 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851702 -3.3834154 -3.3815938 -3.3798574 -3.3765718 -3.3758027 -2.0032681 -2.0032437 -2.0031873 -2.0031689 -2.0031456 -2.0030511 -2.0022910 -2.0022828 -2.0021734 -2.0021157 -1.4580294 -0.3940796 -0.3873374 -0.3727925 -0.2622296 -0.1925507 0.2339093 0.2762168 0.3045856 0.3158914 0.3237445 0.3695928 0.3755582 0.4518312 0.4579940 0.4781074 0.4784077 0.4831332 0.5624820 0.6033192 0.6346990 0.6687905 0.7705707 0.8203040 0.8786049 0.9172467 0.9314870 0.9774078 1.0197695 1.0319505 1.0767503 1.0865896 1.1417148 1.1760761 1.1796030 1.1939036 1.2113114 1.2527579 1.2740473 1.2852269 1.3051663 1.3424233 1.4309079 1.4539552 1.4957781 1.6246545 1.6818829 1.7049413 1.7661426 1.7815250 1.8256375 1.8457040 1.8945977 1.9057607 1.9665266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.36000 0.68000 1435 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836171 -3.3835394 -3.3814856 -3.3814086 -3.3764143 -3.3759550 -2.0033300 -2.0032924 -2.0031904 -2.0031706 -2.0031128 -2.0030347 -2.0022887 -2.0022614 -2.0021954 -2.0021045 -1.4567783 -0.4257874 -0.3806478 -0.3518827 -0.2405077 -0.2068744 0.2309650 0.2644687 0.3126178 0.3173314 0.3284869 0.3501356 0.3944167 0.4419217 0.4561061 0.4571798 0.4600175 0.4695983 0.5656869 0.6175054 0.6533057 0.6632869 0.7570514 0.8293935 0.8921270 0.9075705 0.9490384 0.9502665 0.9888784 1.0813265 1.0839550 1.0921958 1.1290158 1.1536095 1.1607857 1.2133583 1.2302025 1.2643709 1.2914279 1.2919440 1.3165717 1.3527121 1.4574985 1.4833427 1.5121037 1.6001538 1.6549467 1.6920183 1.7541742 1.8227817 1.8362741 1.8774419 1.9156104 1.9729522 1.9942496 1.9947224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.38000 0.68000 1436 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836159 -3.3832507 -3.3817769 -3.3814132 -3.3763815 -3.3759859 -2.0033227 -2.0032944 -2.0031964 -2.0031670 -2.0030928 -2.0030286 -2.0022954 -2.0022695 -2.0021688 -2.0020993 -1.4565329 -0.4284646 -0.3789621 -0.3518163 -0.2371002 -0.2085120 0.2268542 0.2632632 0.3146070 0.3188081 0.3301461 0.3479636 0.3984600 0.4402705 0.4523544 0.4539706 0.4586581 0.4676670 0.5664006 0.6199678 0.6492904 0.6617901 0.7541994 0.8288023 0.8995911 0.9012683 0.9442594 0.9637370 0.9862653 1.0689955 1.0887621 1.0974326 1.1312586 1.1643444 1.1701803 1.2159798 1.2216186 1.2627864 1.2922398 1.2946412 1.3155180 1.3714969 1.4584691 1.4704214 1.5259823 1.5955728 1.6467385 1.6984099 1.7487743 1.8088642 1.8457763 1.8843367 1.8936725 1.9716702 1.9930848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 969.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.40000 0.68000 1437 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836484 -3.3829169 -3.3821130 -3.3813844 -3.3763480 -3.3760180 -2.0033218 -2.0033005 -2.0031948 -2.0031732 -2.0030795 -2.0030348 -2.0022996 -2.0022699 -2.0021683 -2.0020961 -1.4562806 -0.4305516 -0.3773755 -0.3522980 -0.2341089 -0.2096220 0.2228711 0.2609667 0.3173152 0.3206963 0.3314494 0.3464845 0.4023513 0.4367635 0.4505241 0.4512197 0.4570491 0.4657020 0.5677019 0.6199706 0.6446807 0.6596198 0.7510516 0.8309231 0.8930793 0.9067094 0.9434507 0.9701849 0.9904453 1.0586720 1.0955776 1.1067010 1.1266983 1.1769432 1.1796696 1.2145061 1.2181553 1.2608409 1.2927880 1.2977338 1.3167069 1.3868654 1.4478047 1.4682496 1.5423914 1.5928726 1.6386829 1.7083600 1.7367493 1.7901090 1.8497447 1.8677736 1.9007644 1.9674813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.42000 0.68000 1438 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836835 -3.3825741 -3.3824588 -3.3813527 -3.3763137 -3.3760508 -2.0033265 -2.0033064 -2.0032018 -2.0031632 -2.0030610 -2.0030290 -2.0023008 -2.0022739 -2.0021611 -2.0020997 -1.4560256 -0.4320203 -0.3759471 -0.3532928 -0.2317088 -0.2100675 0.2194033 0.2575925 0.3204184 0.3229969 0.3322645 0.3457291 0.4058427 0.4319633 0.4489792 0.4504013 0.4550678 0.4639869 0.5689531 0.6179094 0.6404926 0.6554873 0.7482825 0.8356699 0.8889877 0.9043519 0.9495919 0.9702103 0.9973340 1.0585830 1.1030079 1.1123009 1.1253510 1.1819405 1.1876180 1.2130349 1.2198264 1.2583964 1.2933251 1.3006417 1.3196949 1.3947107 1.4368821 1.4753017 1.5555717 1.5949536 1.6321058 1.7137770 1.7238623 1.7691183 1.8447033 1.8534452 1.9117001 1.9704381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 0.68000 1439 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837188 -3.3828087 -3.3822275 -3.3813212 -3.3762794 -3.3760834 -2.0033250 -2.0033134 -2.0031960 -2.0031482 -2.0030529 -2.0030281 -2.0022909 -2.0022795 -2.0021596 -2.0021018 -1.4557722 -0.4328541 -0.3747254 -0.3547671 -0.2299768 -0.2098119 0.2167203 0.2534140 0.3232029 0.3257673 0.3326863 0.3456515 0.4086229 0.4268010 0.4479028 0.4506504 0.4528061 0.4628012 0.5693174 0.6147384 0.6369057 0.6490021 0.7465553 0.8422782 0.8870060 0.8978111 0.9557509 0.9701219 1.0058260 1.0670929 1.1049643 1.1149211 1.1317261 1.1815355 1.1915903 1.2168312 1.2211416 1.2549984 1.2933031 1.3026450 1.3235114 1.3987879 1.4268417 1.4920459 1.5616506 1.6006533 1.6313477 1.6922015 1.7316169 1.7477431 1.8304097 1.8509787 1.9159299 1.9821709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 676.198 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.46000 0.68000 1440 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837539 -3.3831551 -3.3818846 -3.3812895 -3.3762447 -3.3761163 -2.0033258 -2.0033106 -2.0031946 -2.0031468 -2.0030396 -2.0030259 -2.0022908 -2.0022802 -2.0021581 -2.0020982 -1.4555243 -0.4330472 -0.3737437 -0.3566890 -0.2288387 -0.2089701 0.2149990 0.2487797 0.3251723 0.3284775 0.3332385 0.3461401 0.4103925 0.4217745 0.4476918 0.4499534 0.4518347 0.4622733 0.5679610 0.6114365 0.6333100 0.6409811 0.7461838 0.8499091 0.8815839 0.8962580 0.9521718 0.9795575 1.0167641 1.0784085 1.0999839 1.1230969 1.1366757 1.1816785 1.1945529 1.2192144 1.2219823 1.2510773 1.2922400 1.3034845 1.3278552 1.4075431 1.4159206 1.5141566 1.5635092 1.6012181 1.6417049 1.6668497 1.7228957 1.7425969 1.8182783 1.8507244 1.9163768 1.9922908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.68000 1441 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837883 -3.3834946 -3.3815503 -3.3812586 -3.3762111 -3.3761484 -2.0033282 -2.0033115 -2.0031955 -2.0031477 -2.0030261 -2.0030205 -2.0022909 -2.0022889 -2.0021579 -2.0020814 -1.4552859 -0.4326050 -0.3730175 -0.3590293 -0.2281146 -0.2077631 0.2143376 0.2440082 0.3260821 0.3301567 0.3347352 0.3470796 0.4110077 0.4171694 0.4458344 0.4506949 0.4523420 0.4623766 0.5645634 0.6077394 0.6283238 0.6340475 0.7471406 0.8576783 0.8732349 0.9005079 0.9470222 0.9925514 1.0285532 1.0835157 1.1013314 1.1284815 1.1399997 1.1839098 1.1978154 1.2185153 1.2208063 1.2483506 1.2898520 1.3035954 1.3343328 1.4012990 1.4252724 1.5349104 1.5641599 1.6011224 1.6366534 1.6625302 1.7031810 1.7469395 1.8091246 1.8525629 1.9165052 1.9934481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.68000 1442 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838214 -3.3838206 -3.3812293 -3.3812286 -3.3761797 -3.3761791 -2.0033348 -2.0033081 -2.0031972 -2.0031645 -2.0030090 -2.0030039 -2.0022909 -2.0022787 -2.0021593 -2.0020817 -1.4550601 -0.4315430 -0.3725434 -0.3617597 -0.2276264 -0.2064081 0.2147589 0.2393615 0.3258708 0.3308970 0.3368682 0.3483729 0.4103103 0.4134813 0.4429296 0.4527773 0.4537092 0.4629968 0.5595677 0.6016123 0.6228048 0.6296080 0.7493196 0.8595291 0.8727011 0.9048978 0.9452118 1.0064036 1.0377849 1.0807079 1.1120165 1.1266264 1.1480007 1.1804801 1.2039611 1.2160558 1.2195882 1.2483838 1.2866714 1.3040788 1.3436250 1.3865464 1.4461479 1.5461964 1.5620632 1.6112980 1.6158591 1.6665773 1.6979217 1.7473269 1.8027682 1.8567406 1.9168942 1.9889095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.68000 1443 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838525 -3.3812012 -3.3809274 -3.3762087 -3.3761494 -2.0033421 -2.0033186 -2.0032019 -2.0031636 -2.0030057 -2.0030009 -2.0022982 -2.0022844 -2.0021669 -2.0020848 -1.4548503 -0.4298880 -0.3723004 -0.3648517 -0.2272622 -0.2050534 0.2162094 0.2350440 0.3249490 0.3308952 0.3389839 0.3498441 0.4077937 0.4116279 0.4400081 0.4535368 0.4572215 0.4640192 0.5538086 0.5922656 0.6191923 0.6257702 0.7527422 0.8548216 0.8819554 0.9070877 0.9482076 1.0203106 1.0396571 1.0815355 1.1187725 1.1280803 1.1549650 1.1727350 1.2065576 1.2175821 1.2193696 1.2505263 1.2836991 1.3052212 1.3529227 1.3733242 1.4679679 1.5457797 1.5532091 1.6038826 1.6334907 1.6534660 1.7141211 1.7437713 1.7987523 1.8628707 1.9169341 1.9804735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.68000 1444 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844125 -3.3838814 -3.3811757 -3.3806494 -3.3762366 -3.3761217 -2.0033376 -2.0033252 -2.0031969 -2.0031674 -2.0030051 -2.0029912 -2.0023072 -2.0022901 -2.0021795 -2.0020979 -1.4546591 -0.4276766 -0.3722557 -0.3682715 -0.2269756 -0.2037758 0.2185435 0.2312253 0.3236491 0.3301758 0.3408577 0.3512896 0.4047044 0.4107271 0.4372369 0.4543241 0.4608125 0.4654628 0.5480899 0.5815897 0.6158349 0.6221154 0.7575787 0.8519288 0.8909980 0.9094010 0.9545585 1.0306598 1.0366003 1.0873753 1.1165041 1.1370929 1.1514971 1.1754555 1.2047542 1.2153639 1.2263158 1.2540233 1.2816990 1.3067625 1.3455469 1.3782074 1.4860349 1.5352564 1.5439660 1.6049900 1.6329401 1.6673660 1.7322230 1.7392755 1.7968664 1.8698121 1.9148218 1.9679806 1.9851150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.68000 1445 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846699 -3.3839074 -3.3811528 -3.3803983 -3.3762608 -3.3760968 -2.0033531 -2.0033239 -2.0031983 -2.0031657 -2.0030047 -2.0029739 -2.0023069 -2.0022852 -2.0021765 -2.0020883 -1.4544889 -0.4249576 -0.3724608 -0.3718854 -0.2267593 -0.2026066 0.2214277 0.2281409 0.3220515 0.3290470 0.3422986 0.3526032 0.4018908 0.4101649 0.4346551 0.4552519 0.4634927 0.4676337 0.5430481 0.5712269 0.6108334 0.6191253 0.7639896 0.8518097 0.8943446 0.9171617 0.9617210 1.0243073 1.0443920 1.0937040 1.1142871 1.1357009 1.1556969 1.1842177 1.2019718 1.2122556 1.2306442 1.2593044 1.2812573 1.3080938 1.3292528 1.3929337 1.4910744 1.5253188 1.5399333 1.6141603 1.6217400 1.6955636 1.7317466 1.7531537 1.7974674 1.8761803 1.9087982 1.9504442 1.9607000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.68000 1446 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848937 -3.3839302 -3.3811322 -3.3801790 -3.3762820 -3.3760745 -2.0033535 -2.0033276 -2.0032012 -2.0031675 -2.0030016 -2.0029664 -2.0023024 -2.0022939 -2.0021769 -2.0020857 -1.4543417 -0.4217932 -0.3759959 -0.3725161 -0.2266175 -0.2015595 0.2232694 0.2271748 0.3201082 0.3279676 0.3431107 0.3537967 0.3994850 0.4099394 0.4322512 0.4563049 0.4649568 0.4703251 0.5391488 0.5621013 0.6040169 0.6167595 0.7719319 0.8538887 0.8940038 0.9280396 0.9676311 1.0175030 1.0472541 1.0994225 1.1122908 1.1350024 1.1651670 1.1914826 1.1993282 1.2091901 1.2301886 1.2669017 1.2826580 1.3061807 1.3174651 1.4051189 1.4812745 1.5188983 1.5450651 1.6138062 1.6299003 1.7107963 1.7401963 1.7674199 1.8022033 1.8799454 1.8973252 1.9299807 1.9396378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.68000 1447 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850830 -3.3839497 -3.3811153 -3.3799964 -3.3763003 -3.3760564 -2.0033805 -2.0033306 -2.0032015 -2.0031789 -2.0030228 -2.0029791 -2.0023287 -2.0023167 -2.0021835 -2.0020965 -1.4542192 -0.4182645 -0.3801466 -0.3727648 -0.2265479 -0.2006484 0.2220579 0.2300168 0.3178516 0.3272834 0.3431902 0.3549103 0.3974955 0.4100789 0.4299891 0.4574370 0.4657122 0.4726524 0.5365542 0.5548963 0.5960652 0.6147481 0.7810513 0.8568113 0.8938435 0.9369831 0.9709961 1.0135803 1.0443731 1.1041063 1.1136398 1.1395857 1.1709833 1.1916132 1.2000688 1.2086261 1.2248311 1.2753036 1.2846490 1.2970652 1.3182523 1.4084140 1.4698307 1.5143760 1.5525532 1.6142808 1.6454628 1.7113877 1.7612072 1.7757699 1.8121032 1.8733198 1.8830041 1.9168041 1.9250744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.62000 0.68000 1448 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852328 -3.3839642 -3.3811018 -3.3798490 -3.3763139 -3.3760422 -2.0033657 -2.0033290 -2.0031949 -2.0031743 -2.0030161 -2.0029517 -2.0023216 -2.0022998 -2.0021811 -2.0020840 -1.4541225 -0.4144845 -0.3843927 -0.3730074 -0.2265350 -0.1998943 0.2206012 0.2334634 0.3155243 0.3270955 0.3426442 0.3559187 0.3959389 0.4105629 0.4278784 0.4586055 0.4660343 0.4742404 0.5349343 0.5503608 0.5877312 0.6130824 0.7906804 0.8587979 0.8955947 0.9414561 0.9728018 1.0074399 1.0464665 1.1058237 1.1192670 1.1467535 1.1684259 1.1896744 1.2021356 1.2106462 1.2194355 1.2768277 1.2864143 1.2982063 1.3235621 1.4012584 1.4590922 1.5164655 1.5571099 1.6214490 1.6587084 1.7147146 1.7750523 1.7792512 1.8228359 1.8525556 1.8781478 1.9095068 1.9236599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.68000 1449 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853420 -3.3839754 -3.3810924 -3.3797431 -3.3763235 -3.3760319 -2.0033644 -2.0033222 -2.0031965 -2.0031683 -2.0030258 -2.0029524 -2.0023414 -2.0022972 -2.0021883 -2.0020868 -1.4540528 -0.4106503 -0.3885496 -0.3732096 -0.2265544 -0.1993262 0.2195395 0.2364185 0.3134853 0.3272849 0.3417507 0.3567272 0.3948120 0.4112662 0.4260067 0.4596791 0.4660423 0.4751055 0.5335685 0.5490578 0.5798054 0.6118180 0.7997598 0.8587237 0.8992799 0.9424930 0.9746640 0.9960359 1.0587879 1.1065993 1.1221832 1.1504999 1.1641165 1.1878037 1.2035479 1.2053839 1.2223882 1.2704510 1.2897445 1.3073485 1.3308703 1.3889684 1.4475634 1.5232746 1.5586480 1.6313858 1.6699825 1.7217554 1.7756230 1.7803298 1.8240596 1.8358422 1.8809579 1.9064090 1.9342816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.68000 1450 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839822 -3.3810860 -3.3796792 -3.3763297 -3.3760253 -2.0033734 -2.0033158 -2.0031924 -2.0031700 -2.0030112 -2.0029490 -2.0023524 -2.0023001 -2.0021811 -2.0020847 -1.4540107 -0.4072337 -0.3921548 -0.3733428 -0.2265796 -0.1989714 0.2189135 0.2384043 0.3120893 0.3276102 0.3409253 0.3572502 0.3941280 0.4119406 0.4246265 0.4605014 0.4658871 0.4754644 0.5323820 0.5502153 0.5734431 0.6110291 0.8066944 0.8573022 0.9029602 0.9433450 0.9763909 0.9847018 1.0764182 1.1071166 1.1158031 1.1461869 1.1715461 1.1859752 1.1941452 1.2077450 1.2269769 1.2651552 1.2918834 1.3166200 1.3380902 1.3773859 1.4376524 1.5298359 1.5586060 1.6383320 1.6850381 1.7207245 1.7720108 1.7824145 1.8154524 1.8260309 1.8905473 1.9054694 1.9538535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1460.996 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.68000 0.68000 1451 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3839845 -3.3810839 -3.3796573 -3.3763321 -3.3760229 -2.0033651 -2.0033159 -2.0031893 -2.0031735 -2.0030084 -2.0029444 -2.0023521 -2.0022882 -2.0021784 -2.0020862 -1.4539966 -0.4056096 -0.3938408 -0.3733892 -0.2265903 -0.1988506 0.2187086 0.2391056 0.3115925 0.3277692 0.3405857 0.3574322 0.3939037 0.4122322 0.4240984 0.4608240 0.4657900 0.4755523 0.5319023 0.5512624 0.5707496 0.6107604 0.8093934 0.8564425 0.9044337 0.9442383 0.9783151 0.9784346 1.0903565 1.1039532 1.1081830 1.1449412 1.1809105 1.1821820 1.1880178 1.2087858 1.2289482 1.2631796 1.2925530 1.3208081 1.3411926 1.3723206 1.4336228 1.5324833 1.5583458 1.6403719 1.7028401 1.7066488 1.7747120 1.7822483 1.8094711 1.8228317 1.8960884 1.9042801 1.9714690 1.9903975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.72000 0.06000 0.70000 1452 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845181 -3.3836347 -3.3813804 -3.3805052 -3.3765245 -3.3758489 -2.0033003 -2.0032521 -2.0031943 -2.0031633 -2.0031506 -2.0030737 -2.0023349 -2.0022776 -2.0021844 -2.0021196 -1.4577295 -0.4108124 -0.3872969 -0.3561712 -0.2557031 -0.1984450 0.2392721 0.2689185 0.3108050 0.3144489 0.3221921 0.3626381 0.3792985 0.4453028 0.4629743 0.4707301 0.4731484 0.4768994 0.5725082 0.5928177 0.6633258 0.6699865 0.7598636 0.8405501 0.8692868 0.9016171 0.9450187 0.9677771 1.0189801 1.0534564 1.0686373 1.0828027 1.1103524 1.1521873 1.1644752 1.1946073 1.2560422 1.2615430 1.2737022 1.2849432 1.3003339 1.3377320 1.4020942 1.4894651 1.5391883 1.6135952 1.6877222 1.7053978 1.7384261 1.7939519 1.8329484 1.8519738 1.8862272 1.9495080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.08000 0.70000 1453 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847224 -3.3836134 -3.3813988 -3.3803014 -3.3765450 -3.3758297 -2.0033010 -2.0032470 -2.0032014 -2.0031642 -2.0031553 -2.0030738 -2.0023357 -2.0022750 -2.0021874 -2.0021275 -1.4579111 -0.4062403 -0.3886000 -0.3587039 -0.2588874 -0.1963607 0.2380229 0.2710255 0.3109685 0.3142553 0.3215740 0.3664398 0.3761119 0.4464405 0.4627149 0.4735906 0.4749372 0.4801401 0.5774627 0.5847965 0.6634940 0.6688861 0.7596899 0.8459556 0.8614016 0.8975729 0.9542982 0.9730848 1.0120948 1.0455602 1.0720764 1.0830590 1.1057765 1.1605245 1.1740738 1.1891223 1.2469157 1.2589467 1.2726705 1.2847577 1.2988624 1.3471349 1.3928927 1.4790625 1.5389695 1.6155115 1.6861674 1.7158723 1.7456503 1.7862291 1.8283653 1.8435432 1.8683200 1.9503331 1.9993810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.10000 0.70000 1454 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848894 -3.3835964 -3.3814138 -3.3801330 -3.3765615 -3.3758134 -2.0032742 -2.0032440 -2.0031925 -2.0031561 -2.0031482 -2.0030679 -2.0023216 -2.0022660 -2.0021772 -2.0021224 -1.4580607 -0.4016681 -0.3895288 -0.3617613 -0.2615393 -0.1945579 0.2363450 0.2730888 0.3108624 0.3141237 0.3216402 0.3699106 0.3734076 0.4479550 0.4620986 0.4760189 0.4763036 0.4828688 0.5756684 0.5852483 0.6590860 0.6697294 0.7605788 0.8463734 0.8574998 0.8990795 0.9619639 0.9743058 1.0027715 1.0398788 1.0697174 1.0894754 1.1120018 1.1636100 1.1747367 1.1914673 1.2340949 1.2565727 1.2739220 1.2852611 1.2989962 1.3506494 1.3957615 1.4675787 1.5345583 1.6174412 1.6841807 1.7163543 1.7612935 1.7813076 1.8154889 1.8330601 1.8694067 1.9489811 1.9876164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.12000 0.70000 1455 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3835834 -3.3814253 -3.3800051 -3.3765739 -3.3758014 -2.0032706 -2.0032431 -2.0031912 -2.0031504 -2.0031413 -2.0030753 -2.0023290 -2.0022475 -2.0021880 -2.0021145 -1.4581756 -0.3975846 -0.3897728 -0.3651708 -0.2635822 -0.1931246 0.2347540 0.2747433 0.3104654 0.3141051 0.3222282 0.3707250 0.3732854 0.4497528 0.4612183 0.4775548 0.4779494 0.4846023 0.5693608 0.5923151 0.6516055 0.6716225 0.7624000 0.8371241 0.8645060 0.9034165 0.9617858 0.9705375 1.0027580 1.0344760 1.0682406 1.0920190 1.1276539 1.1568626 1.1758198 1.1968692 1.2218695 1.2532177 1.2747722 1.2860741 1.2996582 1.3471516 1.4106173 1.4570168 1.5264153 1.6189750 1.6832186 1.7106961 1.7645570 1.7911524 1.7990026 1.8307442 1.8774489 1.9409028 1.9806518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.14000 0.70000 1456 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851040 -3.3835743 -3.3814331 -3.3799187 -3.3765824 -3.3757933 -2.0032674 -2.0032410 -2.0031937 -2.0031562 -2.0031401 -2.0030658 -2.0023211 -2.0022679 -2.0021734 -2.0021222 -1.4582535 -0.3950289 -0.3886711 -0.3685486 -0.2649663 -0.1921298 0.2335592 0.2758489 0.3100075 0.3141367 0.3229696 0.3692020 0.3752978 0.4515693 0.4602107 0.4787191 0.4792632 0.4853434 0.5646849 0.5997011 0.6434477 0.6733015 0.7644714 0.8290676 0.8718626 0.9098276 0.9481643 0.9732935 1.0060111 1.0304210 1.0714098 1.0914945 1.1397567 1.1525759 1.1783543 1.1981430 1.2119239 1.2500707 1.2752642 1.2869243 1.3008328 1.3425971 1.4286925 1.4493400 1.5157710 1.6203349 1.6834063 1.7026762 1.7606548 1.7880693 1.8042268 1.8346337 1.8867533 1.9274465 1.9779776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.16000 0.70000 1457 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851469 -3.3835694 -3.3814370 -3.3798756 -3.3765869 -3.3757887 -2.0032535 -2.0032384 -2.0031845 -2.0031572 -2.0031413 -2.0030494 -2.0023150 -2.0022767 -2.0021739 -2.0021168 -1.4582928 -0.3942540 -0.3868712 -0.3709867 -0.2656642 -0.1916202 0.2329262 0.2763969 0.3097220 0.3141609 0.3234655 0.3683458 0.3763971 0.4528693 0.4594000 0.4795057 0.4799314 0.4854539 0.5622418 0.6052711 0.6373303 0.6742680 0.7658780 0.8245536 0.8764110 0.9179404 0.9348975 0.9752726 1.0070244 1.0288445 1.0784393 1.0873142 1.1361270 1.1640848 1.1796192 1.1931441 1.2079186 1.2483326 1.2755137 1.2871487 1.3016546 1.3397588 1.4395272 1.4483912 1.5063932 1.6213315 1.6837576 1.6968833 1.7581090 1.7831947 1.8092187 1.8417324 1.8945220 1.9150127 1.9765057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.34000 0.70000 1458 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837540 -3.3836808 -3.3813429 -3.3812704 -3.3764452 -3.3759260 -2.0033344 -2.0032888 -2.0031911 -2.0031730 -2.0031369 -2.0030419 -2.0023307 -2.0022584 -2.0022087 -2.0021083 -1.4570306 -0.4227065 -0.3822459 -0.3522524 -0.2441626 -0.2052683 0.2346928 0.2664591 0.3104187 0.3160713 0.3266847 0.3527492 0.3904524 0.4430894 0.4603957 0.4604687 0.4616105 0.4709408 0.5644402 0.6138755 0.6582716 0.6640495 0.7601322 0.8324437 0.8837605 0.9180172 0.9436099 0.9496557 0.9948769 1.0715728 1.0874286 1.0966299 1.1139833 1.1463008 1.1498895 1.2097537 1.2388413 1.2667379 1.2895752 1.2895939 1.3179108 1.3340262 1.4486049 1.4993209 1.5129321 1.6096086 1.6648870 1.6891884 1.7517631 1.8207806 1.8328550 1.8672408 1.9319910 1.9724781 1.9813557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.36000 0.70000 1459 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837543 -3.3833988 -3.3816261 -3.3812735 -3.3764131 -3.3759557 -2.0033327 -2.0032895 -2.0031928 -2.0031681 -2.0031143 -2.0030374 -2.0023132 -2.0022660 -2.0021764 -2.0021061 -1.4567606 -0.4257460 -0.3804320 -0.3521559 -0.2401797 -0.2072928 0.2306434 0.2658266 0.3112850 0.3174288 0.3283838 0.3505824 0.3944089 0.4415371 0.4564749 0.4572129 0.4600525 0.4690652 0.5642683 0.6172829 0.6538158 0.6619510 0.7583759 0.8320301 0.8928993 0.9095164 0.9408940 0.9610614 0.9905659 1.0720224 1.0786434 1.1003193 1.1189916 1.1554560 1.1613635 1.2129311 1.2301897 1.2661278 1.2910036 1.2924124 1.3165189 1.3530299 1.4589447 1.4861124 1.5128459 1.6063411 1.6571504 1.6956757 1.7522680 1.8217410 1.8336589 1.8738330 1.9142090 1.9671045 1.9955953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.38000 0.70000 1460 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837865 -3.3830704 -3.3819569 -3.3812453 -3.3763801 -3.3759871 -2.0033228 -2.0032952 -2.0031933 -2.0031681 -2.0030923 -2.0030257 -2.0023149 -2.0022666 -2.0021732 -2.0020992 -1.4564798 -0.4282251 -0.3786688 -0.3526109 -0.2364407 -0.2089412 0.2263299 0.2639986 0.3132304 0.3192089 0.3299439 0.3490293 0.3982830 0.4385364 0.4539421 0.4542361 0.4583289 0.4670290 0.5649325 0.6184008 0.6480307 0.6600556 0.7557973 0.8335408 0.9011910 0.9023727 0.9375622 0.9698759 0.9924094 1.0584179 1.0869386 1.1058576 1.1179882 1.1687031 1.1740328 1.2156273 1.2214092 1.2649561 1.2917359 1.2954990 1.3170827 1.3720318 1.4589690 1.4712140 1.5231240 1.6028480 1.6492502 1.7067068 1.7477138 1.8072295 1.8387624 1.8798628 1.8947696 1.9659157 1.9984917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 948.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.40000 0.70000 1461 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838210 -3.3827313 -3.3822993 -3.3812144 -3.3763459 -3.3760194 -2.0033220 -2.0033002 -2.0031996 -2.0031624 -2.0030660 -2.0030265 -2.0023172 -2.0022698 -2.0021652 -2.0021011 -1.4561930 -0.4301092 -0.3770202 -0.3535769 -0.2331494 -0.2100511 0.2222565 0.2608040 0.3161030 0.3213765 0.3312697 0.3480475 0.4018943 0.4341873 0.4515960 0.4530681 0.4563081 0.4650429 0.5658957 0.6174718 0.6422180 0.6568922 0.7530043 0.8371437 0.8972930 0.9030770 0.9411657 0.9715306 0.9979911 1.0543007 1.0963624 1.1044510 1.1228025 1.1776169 1.1867410 1.2145339 1.2177146 1.2633212 1.2924739 1.2989083 1.3198152 1.3878952 1.4466701 1.4680958 1.5371070 1.6014398 1.6416437 1.7183234 1.7384576 1.7874555 1.8390264 1.8619656 1.9033834 1.9658573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.70000 1462 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838566 -3.3826491 -3.3823858 -3.3811826 -3.3763120 -3.3760520 -2.0033233 -2.0033156 -2.0031975 -2.0031601 -2.0030590 -2.0030276 -2.0022949 -2.0022770 -2.0021585 -2.0021040 -1.4559052 -0.4313748 -0.3755426 -0.3550149 -0.2304879 -0.2104834 0.2187760 0.2565240 0.3192847 0.3239271 0.3323374 0.3476085 0.4049878 0.4292150 0.4498501 0.4524353 0.4543917 0.4633987 0.5664012 0.6150959 0.6368896 0.6517836 0.7508002 0.8422834 0.8941846 0.8989653 0.9488344 0.9710473 1.0043760 1.0600451 1.0987590 1.1070005 1.1310423 1.1827720 1.1922241 1.2137395 1.2195485 1.2609488 1.2927449 1.3016933 1.3239338 1.3976287 1.4338757 1.4749016 1.5491590 1.6038858 1.6354447 1.7154793 1.7367258 1.7655004 1.8341374 1.8462842 1.9120018 1.9737628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.44000 0.70000 1463 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838922 -3.3829982 -3.3820407 -3.3811512 -3.3762772 -3.3760848 -2.0033265 -2.0033157 -2.0031946 -2.0031500 -2.0030501 -2.0030250 -2.0022908 -2.0022792 -2.0021580 -2.0021010 -1.4556208 -0.4320101 -0.3742802 -0.3568888 -0.2285466 -0.2101914 0.2161308 0.2515888 0.3220710 0.3266877 0.3332926 0.3477109 0.4072699 0.4241946 0.4488474 0.4506222 0.4539374 0.4623637 0.5656232 0.6120221 0.6319615 0.6449300 0.7497895 0.8482990 0.8861654 0.9001153 0.9493734 0.9782241 1.0130146 1.0701903 1.0939073 1.1177073 1.1372688 1.1838026 1.1944674 1.2167831 1.2210647 1.2579583 1.2925428 1.3035711 1.3287159 1.4051008 1.4218289 1.4919141 1.5562726 1.6077947 1.6350374 1.6945362 1.7420496 1.7463363 1.8225684 1.8422538 1.9148412 1.9870267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.46000 0.70000 1464 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839273 -3.3833415 -3.3817017 -3.3811201 -3.3762428 -3.3761177 -2.0033280 -2.0033143 -2.0031930 -2.0031614 -2.0030360 -2.0030221 -2.0022905 -2.0022798 -2.0021689 -2.0020981 -1.4553443 -0.4320142 -0.3732615 -0.3591656 -0.2272549 -0.2092903 0.2144777 0.2463907 0.3240926 0.3289385 0.3345930 0.3483381 0.4085279 0.4194504 0.4465458 0.4506143 0.4540263 0.4620599 0.5630104 0.6083085 0.6271493 0.6375004 0.7501669 0.8547009 0.8769806 0.9040629 0.9459272 0.9914149 1.0239398 1.0767152 1.0946294 1.1278642 1.1383312 1.1848919 1.1977196 1.2180135 1.2212847 1.2552027 1.2910534 1.3040109 1.3345086 1.4057653 1.4204078 1.5144913 1.5595037 1.6070668 1.6447205 1.6705874 1.7207210 1.7509379 1.8126272 1.8432678 1.9155956 1.9950543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1225.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.48000 0.70000 1465 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839615 -3.3836757 -3.3813737 -3.3810901 -3.3762105 -3.3761492 -2.0033539 -2.0033188 -2.0031979 -2.0031752 -2.0030188 -2.0030130 -2.0022927 -2.0022885 -2.0021688 -2.0020899 -1.4550799 -0.4313972 -0.3724971 -0.3618150 -0.2264199 -0.2080171 0.2138957 0.2412370 0.3252133 0.3300667 0.3365470 0.3494374 0.4087109 0.4152291 0.4433588 0.4526015 0.4540864 0.4624279 0.5586587 0.6026027 0.6228311 0.6309270 0.7518836 0.8587081 0.8724820 0.9066180 0.9458200 1.0056619 1.0351254 1.0756610 1.1043932 1.1295434 1.1422374 1.1844070 1.2026926 1.2169651 1.2197554 1.2541427 1.2882556 1.3043981 1.3429121 1.3910190 1.4385962 1.5362016 1.5607716 1.6065238 1.6398580 1.6665998 1.7001946 1.7511670 1.8063078 1.8474007 1.9161454 1.9942523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.50000 0.70000 1466 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839936 -3.3839930 -3.3810614 -3.3810607 -3.3761789 -3.3761787 -2.0033333 -2.0033226 -2.0031965 -2.0031646 -2.0030002 -2.0029933 -2.0022880 -2.0022764 -2.0021581 -2.0020780 -1.4548313 -0.4301787 -0.3719792 -0.3648080 -0.2258474 -0.2066064 0.2143918 0.2363572 0.3253980 0.3304051 0.3386716 0.3508698 0.4078076 0.4119119 0.4401516 0.4540947 0.4556670 0.4633069 0.5531979 0.5939067 0.6196826 0.6254748 0.7549167 0.8558087 0.8785723 0.9062501 0.9506090 1.0199288 1.0419754 1.0759151 1.1166904 1.1235729 1.1512860 1.1781318 1.2068709 1.2178071 1.2193203 1.2553682 1.2852895 1.3056408 1.3534323 1.3756268 1.4604100 1.5495116 1.5598530 1.6145772 1.6204415 1.6701202 1.6948179 1.7471938 1.8027278 1.8541228 1.9166166 1.9881452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.70000 1467 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842899 -3.3840238 -3.3810346 -3.3807714 -3.3762071 -3.3761496 -2.0033416 -2.0033262 -2.0031983 -2.0031653 -2.0029987 -2.0029874 -2.0023072 -2.0022923 -2.0021675 -2.0020843 -1.4546020 -0.4283902 -0.3716850 -0.3681138 -0.2254165 -0.2052169 0.2158959 0.2319147 0.3248150 0.3302228 0.3405537 0.3524208 0.4057556 0.4099212 0.4370949 0.4542658 0.4590875 0.4645596 0.5473698 0.5834117 0.6167103 0.6207413 0.7593897 0.8526736 0.8880699 0.9054270 0.9579659 1.0334871 1.0405974 1.0817525 1.1170282 1.1298588 1.1543876 1.1732148 1.2066446 1.2163629 1.2245401 1.2582607 1.2828808 1.3072568 1.3514073 1.3743420 1.4814506 1.5502017 1.5548960 1.6064276 1.6368679 1.6553112 1.7121704 1.7406855 1.8006736 1.8621177 1.9152755 1.9773292 1.9957126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.54000 0.70000 1468 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845606 -3.3840517 -3.3810100 -3.3805065 -3.3762325 -3.3761232 -2.0033406 -2.0033234 -2.0031946 -2.0031586 -2.0029977 -2.0029775 -2.0023039 -2.0022864 -2.0021621 -2.0020875 -1.4543950 -0.4260725 -0.3718002 -0.3714769 -0.2250769 -0.2039270 0.2182520 0.2280381 0.3236976 0.3296141 0.3420496 0.3538978 0.4032598 0.4088762 0.4342646 0.4546312 0.4621202 0.4663639 0.5418461 0.5726848 0.6120593 0.6171130 0.7654808 0.8520791 0.8931456 0.9104509 0.9653903 1.0336035 1.0456362 1.0888048 1.1138311 1.1393481 1.1493287 1.1794257 1.2050888 1.2140960 1.2291763 1.2629345 1.2819551 1.3092651 1.3348601 1.3891277 1.4961545 1.5403484 1.5513090 1.6062598 1.6368879 1.6679179 1.7314313 1.7342173 1.8002785 1.8700263 1.9107002 1.9611265 1.9751023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.70000 1469 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848028 -3.3840762 -3.3809888 -3.3802708 -3.3762552 -3.3761000 -2.0033567 -2.0033268 -2.0031950 -2.0031661 -2.0029876 -2.0029612 -2.0022958 -2.0022787 -2.0021579 -2.0020772 -1.4542129 -0.4232788 -0.3755521 -0.3715863 -0.2248183 -0.2027696 0.2211055 0.2249290 0.3221709 0.3287876 0.3430485 0.3552146 0.4009422 0.4083248 0.4316607 0.4552351 0.4639965 0.4689185 0.5371449 0.5627564 0.6054953 0.6143475 0.7732091 0.8539592 0.8927478 0.9218597 0.9713334 1.0258536 1.0526808 1.0934888 1.1127510 1.1390499 1.1563581 1.1879440 1.2027365 1.2110064 1.2294559 1.2698204 1.2828341 1.3097546 1.3202169 1.4038704 1.4965247 1.5313806 1.5522779 1.6147557 1.6266255 1.6945660 1.7305836 1.7495125 1.8022449 1.8761124 1.9023556 1.9394131 1.9541845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.58000 0.70000 1470 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850094 -3.3840975 -3.3809702 -3.3800693 -3.3762746 -3.3760794 -2.0033536 -2.0033256 -2.0031907 -2.0031646 -2.0029966 -2.0029503 -2.0023155 -2.0022970 -2.0021667 -2.0020767 -1.4540579 -0.4200768 -0.3795808 -0.3717040 -0.2246409 -0.2017589 0.2215192 0.2252688 0.3203073 0.3280409 0.3434690 0.3563630 0.3989794 0.4081827 0.4292633 0.4560705 0.4649277 0.4715637 0.5336094 0.5543271 0.5978231 0.6119310 0.7822786 0.8574192 0.8920421 0.9333517 0.9748979 1.0191080 1.0528703 1.0960451 1.1149604 1.1416041 1.1653210 1.1936171 1.2012239 1.2085257 1.2253527 1.2779361 1.2850025 1.3007808 1.3192435 1.4129993 1.4863799 1.5251380 1.5579702 1.6189594 1.6314381 1.7086213 1.7413030 1.7630766 1.8078597 1.8768244 1.8901149 1.9200005 1.9361253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 868.428 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.60000 0.70000 1471 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851798 -3.3841150 -3.3809551 -3.3799049 -3.3762909 -3.3760631 -2.0033830 -2.0033319 -2.0031948 -2.0031793 -2.0030131 -2.0029549 -2.0023285 -2.0023116 -2.0021710 -2.0020800 -1.4539318 -0.4165560 -0.3837355 -0.3718626 -0.2245385 -0.2009089 0.2196342 0.2285558 0.3182624 0.3275705 0.3433233 0.3573584 0.3973942 0.4084164 0.4270485 0.4570960 0.4652891 0.4736207 0.5312362 0.5480198 0.5897018 0.6098539 0.7920559 0.8610334 0.8929159 0.9413570 0.9764070 1.0126429 1.0514933 1.0974057 1.1212103 1.1470013 1.1688273 1.1934248 1.2018109 1.2093804 1.2182350 1.2799499 1.2876524 1.2979622 1.3248234 1.4122539 1.4748823 1.5231156 1.5624529 1.6207763 1.6467366 1.7123672 1.7613322 1.7711411 1.8167463 1.8644033 1.8780382 1.9121267 1.9239579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 669.623 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.62000 0.70000 1472 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853095 -3.3841282 -3.3809436 -3.3797778 -3.3763022 -3.3760507 -2.0033714 -2.0033280 -2.0031887 -2.0031707 -2.0029966 -2.0029550 -2.0023383 -2.0022934 -2.0021605 -2.0020765 -1.4538360 -0.4128506 -0.3878981 -0.3720211 -0.2244940 -0.2002392 0.2181604 0.2316632 0.3163096 0.3274153 0.3427729 0.3581739 0.3961995 0.4089506 0.4250600 0.4582525 0.4652261 0.4749320 0.5295805 0.5444428 0.5818837 0.6082083 0.8015764 0.8634313 0.8958495 0.9444846 0.9776687 1.0031532 1.0570330 1.0987023 1.1266566 1.1520701 1.1657558 1.1925071 1.2038975 1.2070832 1.2171620 1.2729278 1.2909000 1.3069640 1.3333361 1.4031390 1.4627489 1.5269062 1.5639623 1.6264251 1.6620687 1.7178210 1.7736481 1.7755305 1.8232034 1.8455769 1.8732427 1.9080865 1.9254359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.64000 0.70000 1473 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853975 -3.3841369 -3.3809359 -3.3796924 -3.3763102 -3.3760425 -2.0033671 -2.0033229 -2.0031897 -2.0031688 -2.0030040 -2.0029502 -2.0023372 -2.0022941 -2.0021638 -2.0020781 -1.4537715 -0.4092312 -0.3918136 -0.3721465 -0.2244836 -0.1997739 0.2171957 0.2340467 0.3147686 0.3274740 0.3421050 0.3587568 0.3953953 0.4095957 0.4234489 0.4593757 0.4648617 0.4755878 0.5281925 0.5435854 0.5753018 0.6070658 0.8094789 0.8642819 0.8996420 0.9450349 0.9792181 0.9919117 1.0698399 1.0999917 1.1239711 1.1517429 1.1683210 1.1908929 1.1980697 1.2076437 1.2219448 1.2661366 1.2931362 1.3172779 1.3428620 1.3912646 1.4508201 1.5330398 1.5634554 1.6320190 1.6785014 1.7218417 1.7737038 1.7810857 1.8178811 1.8324769 1.8789952 1.9045277 1.9393423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.66000 0.70000 1474 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3841415 -3.3809318 -3.3796502 -3.3763149 -3.3760380 -2.0033756 -2.0033198 -2.0031887 -2.0031769 -2.0030032 -2.0029434 -2.0023549 -2.0022996 -2.0021648 -2.0020811 -1.4537391 -0.4064842 -0.3947060 -0.3722151 -0.2244852 -0.1995349 0.2167221 0.2353430 0.3139177 0.3275763 0.3416521 0.3590616 0.3949873 0.4100598 0.4225001 0.4601687 0.4644605 0.4758205 0.5273011 0.5440603 0.5712934 0.6064809 0.8141114 0.8643070 0.9021330 0.9457174 0.9804945 0.9835682 1.0844109 1.1019826 1.1116239 1.1510745 1.1766869 1.1865187 1.1922008 1.2094693 1.2254064 1.2619886 1.2941215 1.3246499 1.3497247 1.3824671 1.4427534 1.5374309 1.5624641 1.6348832 1.6971325 1.7145321 1.7756860 1.7838273 1.8083215 1.8248938 1.8902696 1.8994105 1.9617244 1.9880749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.06000 0.72000 1475 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846084 -3.3837722 -3.3812390 -3.3804119 -3.3765503 -3.3758247 -2.0033002 -2.0032455 -2.0031874 -2.0031625 -2.0031573 -2.0030706 -2.0023263 -2.0022735 -2.0021852 -2.0021199 -1.4580361 -0.4067502 -0.3888863 -0.3566908 -0.2604141 -0.1963226 0.2384808 0.2711934 0.3122579 0.3141998 0.3218279 0.3652065 0.3760008 0.4471818 0.4637838 0.4738644 0.4754105 0.4797608 0.5757021 0.5880128 0.6686059 0.6721069 0.7567205 0.8395876 0.8682474 0.9032677 0.9530023 0.9661903 1.0192851 1.0425829 1.0644635 1.0881912 1.1007978 1.1465233 1.1661089 1.1895596 1.2477005 1.2600932 1.2739566 1.2839676 1.2977569 1.3400256 1.3896771 1.4947916 1.5560585 1.6161563 1.6838896 1.7052763 1.7357843 1.7792117 1.8255266 1.8509905 1.8750438 1.9435823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1204.524 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.76000 0.08000 0.72000 1476 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847949 -3.3837535 -3.3812558 -3.3802255 -3.3765690 -3.3758074 -2.0032943 -2.0032408 -2.0031993 -2.0031635 -2.0031535 -2.0030834 -2.0023370 -2.0022653 -2.0021874 -2.0021257 -1.4582188 -0.4021919 -0.3899889 -0.3592655 -0.2635469 -0.1943502 0.2363794 0.2733368 0.3125217 0.3143659 0.3217476 0.3689708 0.3730436 0.4485102 0.4632300 0.4765064 0.4770180 0.4831252 0.5786799 0.5833423 0.6658010 0.6731193 0.7563188 0.8438683 0.8612693 0.9024028 0.9591919 0.9701839 1.0096060 1.0343721 1.0683679 1.0897715 1.1022287 1.1529082 1.1729572 1.1865675 1.2351980 1.2564448 1.2750556 1.2845342 1.2972170 1.3465522 1.3866532 1.4837749 1.5515887 1.6171419 1.6824556 1.7084753 1.7487687 1.7693752 1.8168296 1.8399790 1.8714388 1.9459203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.10000 0.72000 1477 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849422 -3.3837380 -3.3812690 -3.3800768 -3.3765832 -3.3757930 -2.0032655 -2.0032380 -2.0031872 -2.0031522 -2.0031484 -2.0030784 -2.0023279 -2.0022469 -2.0021869 -2.0021149 -1.4583647 -0.3980248 -0.3904021 -0.3623307 -0.2660611 -0.1927139 0.2342743 0.2751687 0.3126123 0.3143267 0.3222886 0.3704292 0.3724774 0.4501318 0.4624013 0.4784879 0.4786830 0.4856704 0.5720762 0.5900355 0.6589152 0.6754421 0.7573936 0.8421522 0.8603652 0.9056817 0.9616384 0.9695840 1.0020897 1.0286029 1.0683954 1.0922001 1.1149492 1.1552142 1.1691917 1.1922037 1.2235570 1.2520804 1.2758494 1.2862224 1.2971839 1.3457207 1.3973183 1.4721530 1.5429392 1.6178114 1.6822644 1.7046757 1.7591965 1.7681099 1.8046067 1.8308976 1.8799087 1.9444966 1.9932410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.12000 0.72000 1478 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850498 -3.3837270 -3.3812787 -3.3799697 -3.3765940 -3.3757831 -2.0032747 -2.0032379 -2.0031980 -2.0031632 -2.0031474 -2.0030815 -2.0023282 -2.0022590 -2.0021887 -2.0021218 -1.4584710 -0.3954120 -0.3892167 -0.3656411 -0.2678926 -0.1914894 0.2325610 0.2764832 0.3125907 0.3141329 0.3231691 0.3684909 0.3751521 0.4518812 0.4614188 0.4798629 0.4802815 0.4872022 0.5663087 0.5979035 0.6503770 0.6776261 0.7593199 0.8347933 0.8667367 0.9109466 0.9534485 0.9703371 0.9992032 1.0254746 1.0709385 1.0928576 1.1293850 1.1502586 1.1698211 1.1963544 1.2128198 1.2475520 1.2761256 1.2877765 1.2972028 1.3414367 1.4155390 1.4618637 1.5313467 1.6179528 1.6828545 1.6975070 1.7529113 1.7816806 1.7937612 1.8310034 1.8899356 1.9366782 1.9883531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.14000 0.72000 1479 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851145 -3.3837196 -3.3812847 -3.3799050 -3.3766007 -3.3757766 -2.0032566 -2.0032364 -2.0031885 -2.0031634 -2.0031415 -2.0030634 -2.0023128 -2.0022735 -2.0021744 -2.0021202 -1.4585356 -0.3947241 -0.3866386 -0.3686175 -0.2690036 -0.1907317 0.2314616 0.2772543 0.3125428 0.3139382 0.3239476 0.3672202 0.3768818 0.4534081 0.4604842 0.4809505 0.4812694 0.4878443 0.5625673 0.6051819 0.6423514 0.6791611 0.7611144 0.8289096 0.8729916 0.9176693 0.9409027 0.9725205 0.9961621 1.0252765 1.0774707 1.0912882 1.1312121 1.1533085 1.1745442 1.1952327 1.2052072 1.2446456 1.2763269 1.2889555 1.2975682 1.3379735 1.4338615 1.4540731 1.5195754 1.6183208 1.6833943 1.6912028 1.7490766 1.7823021 1.7938399 1.8369944 1.8975769 1.9267463 1.9867284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.16000 0.72000 1480 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851355 -3.3837172 -3.3812860 -3.3798825 -3.3766026 -3.3757742 -2.0032399 -2.0032324 -2.0031770 -2.0031557 -2.0031353 -2.0030470 -2.0023122 -2.0022736 -2.0021723 -2.0021187 -1.4585572 -0.3946463 -0.3852696 -0.3699685 -0.2693754 -0.1904750 0.2310845 0.2775096 0.3125198 0.3138602 0.3242535 0.3667813 0.3774800 0.4540762 0.4600430 0.4813930 0.4816114 0.4879772 0.5612741 0.6086481 0.6385801 0.6797162 0.7618497 0.8267460 0.8755571 0.9235216 0.9325595 0.9735575 0.9945018 1.0256049 1.0843638 1.0870516 1.1283171 1.1576628 1.1795671 1.1900171 1.2037255 1.2436758 1.2764456 1.2894180 1.2980264 1.3367307 1.4450179 1.4483460 1.5138953 1.6184479 1.6831954 1.6892728 1.7480967 1.7803829 1.7954636 1.8408729 1.9004149 1.9223127 1.9862508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.32000 0.72000 1481 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838854 -3.3838174 -3.3812036 -3.3811364 -3.3764745 -3.3758976 -2.0033239 -2.0032729 -2.0031904 -2.0031728 -2.0031432 -2.0030421 -2.0023288 -2.0022545 -2.0021932 -2.0021100 -1.4573036 -0.4192986 -0.3839095 -0.3526517 -0.2483813 -0.2032734 0.2378551 0.2679386 0.3096348 0.3149657 0.3249939 0.3553202 0.3866201 0.4443633 0.4625697 0.4642616 0.4647710 0.4722293 0.5644127 0.6093877 0.6631195 0.6659865 0.7615829 0.8346027 0.8773142 0.9286835 0.9375747 0.9503925 1.0019199 1.0612785 1.0916442 1.0994275 1.1006006 1.1380274 1.1401857 1.2060991 1.2470150 1.2678908 1.2869862 1.2873933 1.3177704 1.3196689 1.4336864 1.5063034 1.5318999 1.6166391 1.6739040 1.6868046 1.7454625 1.8066668 1.8374314 1.8586465 1.9294492 1.9642836 1.9915971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.34000 0.72000 1482 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838875 -3.3835436 -3.3814790 -3.3811386 -3.3764439 -3.3759265 -2.0033344 -2.0032855 -2.0031923 -2.0031699 -2.0031370 -2.0030411 -2.0023129 -2.0022595 -2.0021794 -2.0021090 -1.4570129 -0.4226706 -0.3820100 -0.3525324 -0.2439740 -0.2055477 0.2342879 0.2679667 0.3090086 0.3162009 0.3265553 0.3531897 0.3904662 0.4428667 0.4601450 0.4606415 0.4619145 0.4703924 0.5632689 0.6134952 0.6580569 0.6635634 0.7614515 0.8351480 0.8846414 0.9198003 0.9370326 0.9594756 0.9962187 1.0679800 1.0762954 1.1015394 1.1083003 1.1456604 1.1520638 1.2097206 1.2388501 1.2683042 1.2893122 1.2899652 1.3176416 1.3347536 1.4493862 1.5016651 1.5144573 1.6155659 1.6674043 1.6930720 1.7499332 1.8143755 1.8371822 1.8632095 1.9303974 1.9624089 1.9868576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1200.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 815.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.36000 0.72000 1483 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839191 -3.3832221 -3.3818029 -3.3811105 -3.3764116 -3.3759569 -2.0033268 -2.0032901 -2.0031928 -2.0031661 -2.0031014 -2.0030310 -2.0023142 -2.0022643 -2.0021750 -2.0021033 -1.4567073 -0.4255179 -0.3801112 -0.3529683 -0.2396521 -0.2075827 0.2299278 0.2669580 0.3096241 0.3178745 0.3282123 0.3516301 0.3942954 0.4402355 0.4572918 0.4573740 0.4600851 0.4683622 0.5631736 0.6155029 0.6512960 0.6617915 0.7600146 0.8365742 0.8942292 0.9117627 0.9322126 0.9697367 0.9958795 1.0596755 1.0773256 1.0995293 1.1161097 1.1580013 1.1669793 1.2126414 1.2301316 1.2682057 1.2905090 1.2932150 1.3178068 1.3538037 1.4596370 1.4859516 1.5100077 1.6127042 1.6606865 1.7048022 1.7504453 1.8140326 1.8360907 1.8716341 1.9112942 1.9594090 1.9991071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.886 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 0.72000 1484 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839538 -3.3828877 -3.3821407 -3.3810803 -3.3763777 -3.3759889 -2.0033232 -2.0032965 -2.0031974 -2.0031634 -2.0030809 -2.0030295 -2.0023181 -2.0022664 -2.0021659 -2.0021044 -1.4563920 -0.4277975 -0.3782804 -0.3539146 -0.2356041 -0.2092346 0.2254384 0.2642746 0.3117296 0.3199353 0.3298674 0.3505323 0.3979635 0.4363196 0.4545031 0.4554958 0.4582147 0.4662277 0.5636788 0.6155279 0.6443154 0.6591689 0.7577239 0.8393153 0.9003090 0.9060631 0.9320490 0.9731450 0.9999231 1.0517082 1.0875901 1.0947386 1.1243814 1.1693987 1.1822190 1.2151382 1.2212232 1.2674110 1.2914730 1.2967679 1.3200001 1.3728029 1.4578748 1.4701889 1.5178296 1.6099353 1.6534985 1.7182813 1.7471552 1.8025151 1.8340992 1.8739319 1.8966992 1.9619113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.40000 0.72000 1485 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839891 -3.3825446 -3.3824879 -3.3810494 -3.3763435 -3.3760214 -2.0033224 -2.0033056 -2.0031991 -2.0031601 -2.0030646 -2.0030223 -2.0023172 -2.0022674 -2.0021634 -2.0021041 -1.4560723 -0.4294797 -0.3765797 -0.3553264 -0.2320267 -0.2103516 0.2212902 0.2600841 0.3148478 0.3223577 0.3314537 0.3498340 0.4012645 0.4315918 0.4522270 0.4537885 0.4568709 0.4642361 0.5641255 0.6139581 0.6377401 0.6549587 0.7553984 0.8431564 0.8976962 0.9036596 0.9394628 0.9721960 1.0046225 1.0542313 1.0893080 1.0994276 1.1329246 1.1781099 1.1937110 1.2144570 1.2174281 1.2660250 1.2920638 1.3002277 1.3239652 1.3890920 1.4438097 1.4670099 1.5303230 1.6094165 1.6462208 1.7259028 1.7446488 1.7834425 1.8312458 1.8543738 1.9062939 1.9664961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.42000 0.72000 1486 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840252 -3.3828384 -3.3821984 -3.3810185 -3.3763093 -3.3760540 -2.0033253 -2.0033194 -2.0031935 -2.0031537 -2.0030567 -2.0030236 -2.0023110 -2.0022731 -2.0021636 -2.0021023 -1.4557535 -0.4305466 -0.3750618 -0.3571629 -0.2291052 -0.2107948 0.2178067 0.2549267 0.3181720 0.3250519 0.3329391 0.3495557 0.4039464 0.4266230 0.4504002 0.4516351 0.4564223 0.4627181 0.5637166 0.6112921 0.6318743 0.6489201 0.7538762 0.8476454 0.8896116 0.9051680 0.9447423 0.9758879 1.0105048 1.0625148 1.0853794 1.1118348 1.1402318 1.1834885 1.1969895 1.2141766 1.2193680 1.2639728 1.2923457 1.3031745 1.3291374 1.4004841 1.4295927 1.4742506 1.5418073 1.6122083 1.6399375 1.7159888 1.7517744 1.7610683 1.8255489 1.8395606 1.9129447 1.9781491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 0.72000 1487 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840605 -3.3831855 -3.3818561 -3.3809878 -3.3762745 -3.3760869 -2.0033284 -2.0033209 -2.0031936 -2.0031671 -2.0030466 -2.0030230 -2.0023101 -2.0022781 -2.0021770 -2.0021016 -1.4554405 -0.4309912 -0.3737667 -0.3593872 -0.2269466 -0.2105044 0.2152078 0.2493223 0.3210724 0.3276395 0.3344437 0.3497743 0.4057629 0.4217902 0.4474890 0.4511619 0.4561151 0.4620190 0.5617727 0.6076970 0.6268628 0.6415176 0.7536459 0.8525388 0.8806713 0.9078221 0.9444045 0.9884846 1.0186071 1.0683121 1.0871817 1.1242047 1.1432221 1.1855877 1.1983227 1.2163615 1.2208449 1.2617348 1.2917030 1.3045741 1.3348646 1.4076303 1.4192030 1.4921104 1.5496761 1.6152342 1.6391770 1.6965575 1.7384453 1.7582536 1.8158587 1.8363438 1.9151698 1.9914776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 0.72000 1488 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840959 -3.3835253 -3.3815222 -3.3809569 -3.3762411 -3.3761194 -2.0033404 -2.0033266 -2.0032019 -2.0031748 -2.0030247 -2.0030130 -2.0023110 -2.0022840 -2.0021741 -2.0020971 -1.4551382 -0.4308172 -0.3727180 -0.3619661 -0.2254947 -0.2095842 0.2136291 0.2436593 0.3232950 0.3293837 0.3362737 0.3505494 0.4065833 0.4173409 0.4440454 0.4522840 0.4555589 0.4622021 0.5580946 0.6024637 0.6229241 0.6338072 0.7548224 0.8566178 0.8745154 0.9081267 0.9464521 1.0038401 1.0285375 1.0682310 1.0968379 1.1348656 1.1408221 1.1864583 1.2019742 1.2171724 1.2200900 1.2603433 1.2897068 1.3051357 1.3424770 1.3962176 1.4309212 1.5153069 1.5542815 1.6132124 1.6478957 1.6743943 1.7167506 1.7584640 1.8094346 1.8390872 1.9161416 1.9968483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.48000 0.72000 1489 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841290 -3.3838522 -3.3812014 -3.3809277 -3.3762090 -3.3761497 -2.0033560 -2.0033264 -2.0032004 -2.0031671 -2.0030146 -2.0030073 -2.0023036 -2.0022827 -2.0021708 -2.0020901 -1.4548510 -0.4300391 -0.3719212 -0.3648697 -0.2245492 -0.2082805 0.2131332 0.2382122 0.3247640 0.3299886 0.3384106 0.3518222 0.4064384 0.4135008 0.4405642 0.4545713 0.4549090 0.4629887 0.5530517 0.5947402 0.6200490 0.6267481 0.7573910 0.8560856 0.8765841 0.9054972 0.9528239 1.0185717 1.0380224 1.0686561 1.1091406 1.1306302 1.1478857 1.1833199 1.2060659 1.2179436 1.2189293 1.2605468 1.2868181 1.3059420 1.3527991 1.3797266 1.4512146 1.5381732 1.5567844 1.6113467 1.6433897 1.6708138 1.6962695 1.7532961 1.8063907 1.8456444 1.9168604 1.9936881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.72000 1490 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841604 -3.3841597 -3.3809001 -3.3808992 -3.3761785 -3.3761781 -2.0033400 -2.0033283 -2.0031982 -2.0031656 -2.0029903 -2.0029832 -2.0023005 -2.0022816 -2.0021624 -2.0020762 -1.4545831 -0.4286812 -0.3713648 -0.3680679 -0.2238991 -0.2068460 0.2137072 0.2331694 0.3253781 0.3298966 0.3404183 0.3534129 0.4054324 0.4105142 0.4372280 0.4543842 0.4576148 0.4641104 0.5472973 0.5849475 0.6174447 0.6205572 0.7614355 0.8533608 0.8847912 0.9025039 0.9607881 1.0311400 1.0434906 1.0741997 1.1219191 1.1223695 1.1555425 1.1762678 1.2074310 1.2169543 1.2232590 1.2628367 1.2842416 1.3077905 1.3570762 1.3712503 1.4733021 1.5520924 1.5588355 1.6157641 1.6265323 1.6725441 1.6921519 1.7459021 1.8047411 1.8543529 1.9160421 1.9855881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 758.901 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.72000 1491 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844445 -3.3841896 -3.3808736 -3.3806221 -3.3762052 -3.3761500 -2.0033454 -2.0033241 -2.0031959 -2.0031572 -2.0029885 -2.0029770 -2.0023047 -2.0022874 -2.0021595 -2.0020809 -1.4543382 -0.4267792 -0.3715421 -0.3710117 -0.2234125 -0.2054484 0.2152639 0.2286577 0.3250744 0.3295545 0.3420225 0.3550707 0.4037357 0.4085524 0.4341288 0.4541273 0.4608006 0.4655320 0.5414800 0.5743047 0.6134558 0.6156699 0.7671271 0.8524332 0.8911754 0.9045107 0.9680276 1.0358933 1.0494152 1.0827123 1.1163491 1.1341306 1.1529790 1.1766473 1.2068241 1.2150557 1.2277816 1.2669500 1.2827722 1.3099203 1.3407154 1.3852315 1.4928832 1.5514039 1.5602243 1.6086661 1.6405513 1.6559278 1.7103406 1.7384288 1.8038272 1.8634930 1.9119461 1.9721052 1.9872991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.54000 0.72000 1492 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847023 -3.3842161 -3.3808511 -3.3803714 -3.3762293 -3.3761251 -2.0033570 -2.0033258 -2.0031923 -2.0031623 -2.0029823 -2.0029610 -2.0022947 -2.0022802 -2.0021560 -2.0020744 -1.4541195 -0.4243779 -0.3752326 -0.3708499 -0.2230337 -0.2041704 0.2176339 0.2247624 0.3239970 0.3291170 0.3431374 0.3566203 0.4017735 0.4074427 0.4312974 0.4541966 0.4632612 0.4675771 0.5361430 0.5638974 0.6070966 0.6124027 0.7745433 0.8539605 0.8908633 0.9154234 0.9733604 1.0322252 1.0576402 1.0885732 1.1145463 1.1438488 1.1478191 1.1842534 1.2054353 1.2124498 1.2289347 1.2731168 1.2831503 1.3118784 1.3242487 1.4011969 1.5037961 1.5442110 1.5597761 1.6077458 1.6406014 1.6680199 1.7267262 1.7349360 1.8042352 1.8715339 1.9040707 1.9526819 1.9684053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.72000 1493 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842390 -3.3808312 -3.3801524 -3.3762502 -3.3761031 -2.0033517 -2.0033284 -2.0031878 -2.0031646 -2.0029844 -2.0029386 -2.0023027 -2.0022811 -2.0021612 -2.0020712 -1.4539297 -0.4215351 -0.3791229 -0.3708116 -0.2227480 -0.2030449 0.2204356 0.2216678 0.3224183 0.3286176 0.3437525 0.3579680 0.3999531 0.4069259 0.4287276 0.4546274 0.4645474 0.4702104 0.5317078 0.5545183 0.5997197 0.6094877 0.7834544 0.8574262 0.8897925 0.9283471 0.9763939 1.0259191 1.0611079 1.0909845 1.1161480 1.1449468 1.1566099 1.1918078 1.2036027 1.2097010 1.2260265 1.2806326 1.2851720 1.3050942 1.3200679 1.4140769 1.5011127 1.5370543 1.5618447 1.6160853 1.6319040 1.6935933 1.7300289 1.7477185 1.8069381 1.8760242 1.8940645 1.9305303 1.9499814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.58000 0.72000 1494 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851155 -3.3842584 -3.3808145 -3.3799697 -3.3762680 -3.3760847 -2.0033753 -2.0033214 -2.0031834 -2.0031717 -2.0029925 -2.0029417 -2.0023267 -2.0023044 -2.0021644 -2.0020679 -1.4537713 -0.4183240 -0.3831537 -0.3708571 -0.2225507 -0.2020868 0.2188216 0.2239144 0.3205916 0.3281262 0.3438893 0.3590913 0.3984173 0.4068792 0.4263887 0.4554100 0.4650285 0.4726564 0.5283842 0.5467970 0.5918383 0.6069333 0.7932647 0.8617819 0.8901858 0.9395226 0.9774750 1.0185001 1.0595091 1.0925198 1.1214516 1.1492104 1.1641453 1.1954394 1.2030469 1.2080001 1.2193456 1.2829345 1.2891970 1.2989574 1.3258607 1.4195162 1.4909255 1.5324973 1.5647670 1.6223190 1.6372187 1.7076626 1.7428384 1.7601262 1.8124398 1.8720759 1.8820884 1.9153645 1.9337884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.60000 0.72000 1495 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852659 -3.3842741 -3.3808010 -3.3798238 -3.3762820 -3.3760702 -2.0033832 -2.0033217 -2.0031826 -2.0031723 -2.0029854 -2.0029493 -2.0023218 -2.0023092 -2.0021576 -2.0020706 -1.4536462 -0.4148448 -0.3872444 -0.3709434 -0.2224315 -0.2013099 0.2168649 0.2270453 0.3187576 0.3277345 0.3436556 0.3599879 0.3972099 0.4072122 0.4242847 0.4565064 0.4649518 0.4744518 0.5260592 0.5413022 0.5841114 0.6048594 0.8030315 0.8658751 0.8926476 0.9462481 0.9780205 1.0095422 1.0593246 1.0944676 1.1282595 1.1533784 1.1663123 1.1958112 1.2032936 1.2091426 1.2132646 1.2755332 1.2916423 1.3074058 1.3350943 1.4154342 1.4787828 1.5326740 1.5657591 1.6245571 1.6538478 1.7136456 1.7623842 1.7679629 1.8191801 1.8574219 1.8715467 1.9111229 1.9243655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.62000 0.72000 1496 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853753 -3.3842853 -3.3807915 -3.3797169 -3.3762915 -3.3760597 -2.0033691 -2.0033241 -2.0031902 -2.0031659 -2.0029901 -2.0029488 -2.0023401 -2.0022931 -2.0021599 -2.0020775 -1.4535558 -0.4112652 -0.3912460 -0.3710335 -0.2223707 -0.2007332 0.2154962 0.2296983 0.3171709 0.3274882 0.3432335 0.3606432 0.3963411 0.4077764 0.4224938 0.4578374 0.4644115 0.4755295 0.5243314 0.5383765 0.5773457 0.6033367 0.8115008 0.8690802 0.8965033 0.9480873 0.9792363 0.9989890 1.0653937 1.0967641 1.1297177 1.1543299 1.1679113 1.1950710 1.2013280 1.2070852 1.2166207 1.2674373 1.2938051 1.3182495 1.3463469 1.4052917 1.4657901 1.5369571 1.5647757 1.6280796 1.6718970 1.7186831 1.7722003 1.7764009 1.8196510 1.8415820 1.8691772 1.9069950 1.9288827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.64000 0.72000 1497 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3842921 -3.3807856 -3.3796537 -3.3762981 -3.3760536 -2.0033781 -2.0033238 -2.0031856 -2.0031764 -2.0029978 -2.0029443 -2.0023534 -2.0022958 -2.0021612 -2.0020805 -1.4535011 -0.4079972 -0.3947611 -0.3710992 -0.2223467 -0.2003765 0.2146911 0.2314812 0.3160881 0.3273707 0.3428476 0.3610453 0.3958148 0.4083267 0.4212217 0.4591719 0.4635749 0.4760159 0.5230674 0.5375304 0.5725384 0.6024035 0.8173134 0.8713107 0.8998209 0.9480840 0.9805097 0.9895325 1.0758524 1.0998454 1.1203317 1.1554512 1.1738172 1.1905577 1.1965020 1.2095259 1.2206140 1.2615538 1.2952204 1.3276959 1.3565589 1.3947454 1.4544793 1.5419450 1.5628920 1.6310765 1.6901181 1.7182800 1.7758664 1.7835927 1.8099342 1.8309971 1.8773682 1.9015527 1.9445606 1.9951532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 805.065 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.66000 0.72000 1498 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854633 -3.3842944 -3.3807839 -3.3796315 -3.3763001 -3.3760514 -2.0033716 -2.0033313 -2.0031858 -2.0031741 -2.0029984 -2.0029458 -2.0023537 -2.0022855 -2.0021608 -2.0020791 -1.4534828 -0.4063815 -0.3964580 -0.3711231 -0.2223407 -0.2002556 0.2144265 0.2321113 0.3157031 0.3273384 0.3426931 0.3611823 0.3956417 0.4085636 0.4207475 0.4598777 0.4630430 0.4761560 0.5225821 0.5374856 0.5707579 0.6020909 0.8193859 0.8721808 0.9010357 0.9481916 0.9810783 0.9854482 1.0820540 1.1058616 1.1088229 1.1563750 1.1805132 1.1839742 1.1954506 1.2107806 1.2224734 1.2592795 1.2956160 1.3318475 1.3609835 1.3900449 1.4497252 1.5442172 1.5618343 1.6321819 1.7040021 1.7107334 1.7783758 1.7872449 1.8029583 1.8266720 1.8854972 1.8963288 1.9620969 1.9752160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.06000 0.74000 1499 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846908 -3.3839056 -3.3811035 -3.3803270 -3.3765748 -3.3758021 -2.0032993 -2.0032398 -2.0031869 -2.0031668 -2.0031630 -2.0030824 -2.0023361 -2.0022847 -2.0021893 -2.0021305 -1.4583444 -0.4026167 -0.3903117 -0.3572133 -0.2652824 -0.1941481 0.2362291 0.2739545 0.3119918 0.3145656 0.3239125 0.3676523 0.3728642 0.4489960 0.4639454 0.4768695 0.4778415 0.4829753 0.5795409 0.5835058 0.6720134 0.6759790 0.7523178 0.8387508 0.8675359 0.9061800 0.9592298 0.9644671 1.0178751 1.0299499 1.0616188 1.0925332 1.0979522 1.1396119 1.1687980 1.1845085 1.2362631 1.2569600 1.2761625 1.2831585 1.2963054 1.3417383 1.3803792 1.4992848 1.5692968 1.6171843 1.6792522 1.7015397 1.7318359 1.7654843 1.8115291 1.8530819 1.8743608 1.9399391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.08000 0.74000 1500 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848577 -3.3838886 -3.3811184 -3.3801581 -3.3765909 -3.3757864 -2.0032707 -2.0032365 -2.0031904 -2.0031638 -2.0031580 -2.0030729 -2.0023224 -2.0022805 -2.0021799 -2.0021301 -1.4585236 -0.3984034 -0.3909193 -0.3598151 -0.2682997 -0.1923296 0.2336054 0.2760451 0.3116803 0.3151748 0.3246491 0.3701451 0.3713438 0.4504390 0.4631565 0.4792685 0.4795348 0.4862465 0.5749866 0.5876820 0.6663530 0.6787079 0.7523806 0.8418313 0.8617996 0.9076919 0.9607974 0.9673381 1.0060226 1.0243037 1.0642548 1.0973865 1.1028074 1.1459593 1.1692269 1.1863929 1.2247664 1.2518291 1.2765185 1.2852836 1.2959938 1.3438145 1.3854597 1.4874963 1.5601983 1.6169989 1.6789347 1.7005840 1.7450911 1.7551945 1.8021056 1.8408320 1.8822352 1.9438526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1325.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.80000 0.10000 0.74000 1501 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849855 -3.3838748 -3.3811298 -3.3800302 -3.3766038 -3.3757743 -2.0032629 -2.0032342 -2.0031911 -2.0031557 -2.0031522 -2.0030824 -2.0023290 -2.0022641 -2.0021890 -2.0021207 -1.4586610 -0.3957649 -0.3897600 -0.3628521 -0.2706195 -0.1908914 0.2313382 0.2776338 0.3113646 0.3156759 0.3254921 0.3679061 0.3745492 0.4520568 0.4621992 0.4811136 0.4811438 0.4886142 0.5684229 0.5956227 0.6581128 0.6813475 0.7540486 0.8390010 0.8628925 0.9121440 0.9557743 0.9689211 0.9960481 1.0221742 1.0671997 1.0975682 1.1167058 1.1491156 1.1637060 1.1925163 1.2143672 1.2462152 1.2766078 1.2876335 1.2953974 1.3405501 1.4016110 1.4757041 1.5476723 1.6164304 1.6785659 1.6959498 1.7448620 1.7602907 1.7938690 1.8349309 1.8937270 1.9428662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.12000 0.74000 1502 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850719 -3.3838654 -3.3811377 -3.3799439 -3.3766128 -3.3757661 -2.0032601 -2.0032335 -2.0031958 -2.0031717 -2.0031462 -2.0030673 -2.0023213 -2.0022765 -2.0021745 -2.0021313 -1.4587541 -0.3952301 -0.3866747 -0.3659648 -0.2721887 -0.1898965 0.2297073 0.2786568 0.3111163 0.3159884 0.3262886 0.3662809 0.3768963 0.4536285 0.4612216 0.4824296 0.4824624 0.4900096 0.5634925 0.6036951 0.6491978 0.6834304 0.7562025 0.8330877 0.8687645 0.9178980 0.9457416 0.9705250 0.9882284 1.0224648 1.0737894 1.0971928 1.1238950 1.1478757 1.1672531 1.1950782 1.2051635 1.2417882 1.2766700 1.2898834 1.2946353 1.3366866 1.4212284 1.4655082 1.5340822 1.6159652 1.6764181 1.6923934 1.7397328 1.7664530 1.7901375 1.8366146 1.9028710 1.9373661 1.9972331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.84000 0.14000 0.74000 1503 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851142 -3.3838606 -3.3811414 -3.3799005 -3.3766168 -3.3757615 -2.0032426 -2.0032302 -2.0031763 -2.0031627 -2.0031354 -2.0030587 -2.0023182 -2.0022817 -2.0021728 -2.0021286 -1.4588011 -0.3952599 -0.3840883 -0.3682689 -0.2729787 -0.1893876 0.2288592 0.2791560 0.3109843 0.3161226 0.3267884 0.3654196 0.3781350 0.4547207 0.4604952 0.4830880 0.4832907 0.4905903 0.5608536 0.6098197 0.6424631 0.6845888 0.7576764 0.8292480 0.8733664 0.9241272 0.9359568 0.9719615 0.9830276 1.0231895 1.0819649 1.0948185 1.1214883 1.1495762 1.1768013 1.1911412 1.1999423 1.2396427 1.2767220 1.2915504 1.2939029 1.3345417 1.4374903 1.4575384 1.5239740 1.6156535 1.6737445 1.6914442 1.7377349 1.7667858 1.7902500 1.8407460 1.9065054 1.9335503 1.9963654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.30000 0.74000 1504 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840119 -3.3839487 -3.3810706 -3.3810082 -3.3765034 -3.3758704 -2.0033212 -2.0032705 -2.0031898 -2.0031725 -2.0031578 -2.0030723 -2.0023418 -2.0022867 -2.0022017 -2.0021292 -1.4575926 -0.4155976 -0.3856008 -0.3530745 -0.2530195 -0.2010146 0.2398858 0.2691289 0.3102803 0.3140094 0.3237185 0.3578224 0.3829182 0.4457133 0.4637997 0.4675833 0.4690024 0.4736068 0.5656248 0.6043024 0.6678950 0.6688900 0.7608715 0.8352686 0.8738916 0.9321971 0.9392415 0.9513137 1.0096122 1.0520100 1.0800231 1.1004591 1.1030452 1.1254922 1.1364153 1.2015606 1.2533863 1.2671557 1.2820750 1.2851368 1.3060798 1.3218576 1.4169161 1.5132144 1.5544869 1.6204021 1.6807261 1.6844639 1.7366832 1.7944488 1.8359002 1.8529378 1.9194475 1.9457969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.32000 0.74000 1505 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840146 -3.3836837 -3.3813368 -3.3810087 -3.3764731 -3.3758981 -2.0033245 -2.0032691 -2.0031915 -2.0031672 -2.0031361 -2.0030412 -2.0023314 -2.0022737 -2.0021690 -2.0021171 -1.4572858 -0.4192669 -0.3836573 -0.3529392 -0.2483128 -0.2034263 0.2373938 0.2694507 0.3082712 0.3151270 0.3248149 0.3557592 0.3866410 0.4442599 0.4622435 0.4641596 0.4652172 0.4717144 0.5634752 0.6088641 0.6621015 0.6664326 0.7628238 0.8374968 0.8780338 0.9301889 0.9330872 0.9586734 1.0029056 1.0581729 1.0797797 1.0918190 1.1085585 1.1357278 1.1435993 1.2057299 1.2470929 1.2692435 1.2867589 1.2875562 1.3167222 1.3215087 1.4338519 1.5088562 1.5332166 1.6223312 1.6766357 1.6906657 1.7440259 1.8021057 1.8401031 1.8554202 1.9265373 1.9577408 1.9941894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.34000 0.74000 1506 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840461 -3.3833717 -3.3816513 -3.3809821 -3.3764418 -3.3759279 -2.0033289 -2.0032773 -2.0031971 -2.0031702 -2.0031315 -2.0030424 -2.0023188 -2.0022777 -2.0021676 -2.0021203 -1.4569594 -0.4224539 -0.3816641 -0.3533650 -0.2435618 -0.2057075 0.2334030 0.2694585 0.3070875 0.3166940 0.3263599 0.3542437 0.3903993 0.4419123 0.4597576 0.4607388 0.4627470 0.4696843 0.5625180 0.6115216 0.6547398 0.6644748 0.7631060 0.8397138 0.8863983 0.9215161 0.9279506 0.9694065 1.0006546 1.0604781 1.0693660 1.0892748 1.1183029 1.1464393 1.1590668 1.2090918 1.2387474 1.2702702 1.2889253 1.2903346 1.3183965 1.3362431 1.4495895 1.5011147 1.5113105 1.6211524 1.6718221 1.7027567 1.7480959 1.8067522 1.8422838 1.8598989 1.9284964 1.9489585 1.9927771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.36000 0.74000 1507 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840803 -3.3830425 -3.3819834 -3.3809525 -3.3764089 -3.3759590 -2.0033257 -2.0032918 -2.0031963 -2.0031637 -2.0030943 -2.0030314 -2.0023231 -2.0022822 -2.0021678 -2.0021129 -1.4566192 -0.4251061 -0.3796906 -0.3543005 -0.2389362 -0.2077343 0.2287684 0.2677476 0.3077399 0.3186589 0.3281812 0.3531168 0.3940755 0.4384031 0.4573686 0.4576156 0.4609533 0.4674797 0.5624177 0.6122883 0.6470665 0.6619622 0.7619297 0.8421060 0.8955378 0.9150060 0.9242154 0.9745677 1.0029661 1.0503383 1.0783418 1.0852935 1.1273659 1.1589193 1.1756368 1.2119339 1.2298811 1.2704088 1.2903055 1.2941461 1.3203396 1.3550095 1.4594322 1.4830560 1.5042397 1.6184985 1.6660268 1.7176845 1.7483259 1.8056264 1.8385894 1.8708544 1.9068180 1.9528616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.38000 0.74000 1508 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841157 -3.3827028 -3.3823269 -3.3809219 -3.3763749 -3.3759912 -2.0033257 -2.0032987 -2.0031981 -2.0031601 -2.0030801 -2.0030285 -2.0023197 -2.0022661 -2.0021647 -2.0021034 -1.4562709 -0.4271864 -0.3778029 -0.3556965 -0.2346118 -0.2093787 0.2241344 0.2639768 0.3102391 0.3209837 0.3301367 0.3522633 0.3975106 0.4339693 0.4548345 0.4551533 0.4597498 0.4652394 0.5626134 0.6114014 0.6397019 0.6582391 0.7599968 0.8448846 0.8975678 0.9115068 0.9286009 0.9736318 1.0064006 1.0492505 1.0793035 1.0923963 1.1358305 1.1700465 1.1904610 1.2145790 1.2210380 1.2701015 1.2912075 1.2983554 1.3239357 1.3738935 1.4550809 1.4677530 1.5106867 1.6164980 1.6592564 1.7291174 1.7484113 1.7968418 1.8324990 1.8666017 1.8994851 1.9595206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.40000 0.74000 1509 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841517 -3.3826770 -3.3823576 -3.3808909 -3.3763405 -3.3760237 -2.0033246 -2.0033129 -2.0031920 -2.0031560 -2.0030668 -2.0030232 -2.0023148 -2.0022696 -2.0021641 -2.0021033 -1.4559202 -0.4286705 -0.3760603 -0.3575069 -0.2307714 -0.2105061 0.2199378 0.2587396 0.3137305 0.3236046 0.3321072 0.3516797 0.4004856 0.4291019 0.4519679 0.4532573 0.4591501 0.4632930 0.5623703 0.6092119 0.6331420 0.6528192 0.7582602 0.8479453 0.8918943 0.9113394 0.9372026 0.9736712 1.0099775 1.0550035 1.0769790 1.1061341 1.1435209 1.1786633 1.2002231 1.2141501 1.2172016 1.2690423 1.2917730 1.3021646 1.3290464 1.3904554 1.4394668 1.4651245 1.5225746 1.6168232 1.6518246 1.7265524 1.7570251 1.7796969 1.8276345 1.8458196 1.9093703 1.9684577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.74000 1510 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841881 -3.3830270 -3.3820131 -3.3808599 -3.3763060 -3.3760572 -2.0033289 -2.0033274 -2.0031976 -2.0031717 -2.0030530 -2.0030203 -2.0023123 -2.0022728 -2.0021763 -2.0021037 -1.4555728 -0.4295452 -0.3745119 -0.3596905 -0.2275957 -0.2109849 0.2164751 0.2527669 0.3173032 0.3263203 0.3340294 0.3514704 0.4027669 0.4242165 0.4486098 0.4523335 0.4584438 0.4622603 0.5609428 0.6059076 0.6277408 0.6457004 0.7575022 0.8512865 0.8839886 0.9119531 0.9416953 0.9831944 1.0148316 1.0596420 1.0801652 1.1202671 1.1486987 1.1841692 1.2015406 1.2141188 1.2194980 1.2674851 1.2918046 1.3048120 1.3350171 1.4025639 1.4249131 1.4735228 1.5339580 1.6199006 1.6448744 1.7148059 1.7565228 1.7676893 1.8200150 1.8339081 1.9147061 1.9826658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.44000 0.74000 1511 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842236 -3.3833709 -3.3816747 -3.3808291 -3.3762714 -3.3760894 -2.0033324 -2.0033272 -2.0031983 -2.0031702 -2.0030365 -2.0030177 -2.0023122 -2.0022717 -2.0021762 -2.0020988 -1.4552340 -0.4298088 -0.3731924 -0.3622109 -0.2252099 -0.2107395 0.2139451 0.2465906 0.3204341 0.3286128 0.3359804 0.3517962 0.4041709 0.4196044 0.4449601 0.4525899 0.4571746 0.4624164 0.5579111 0.6012201 0.6236822 0.6375145 0.7580973 0.8544813 0.8774769 0.9096303 0.9466602 0.9993559 1.0210557 1.0607120 1.0898893 1.1335423 1.1483993 1.1868032 1.2023186 1.2161163 1.2205897 1.2661956 1.2906705 1.3061342 1.3422002 1.4011585 1.4243103 1.4925753 1.5425635 1.6219624 1.6433718 1.6978708 1.7336905 1.7697618 1.8120468 1.8334603 1.9167806 1.9948182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.492 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.46000 0.74000 1512 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842577 -3.3837057 -3.3813463 -3.3807992 -3.3762386 -3.3761204 -2.0033433 -2.0033216 -2.0031988 -2.0031675 -2.0030191 -2.0030103 -2.0023007 -2.0022768 -2.0021693 -2.0020951 -1.4549091 -0.4294697 -0.3721208 -0.3650358 -0.2235860 -0.2098485 0.2124656 0.2405572 0.3229506 0.3298413 0.3381051 0.3527555 0.4046321 0.4154659 0.4412428 0.4540296 0.4557891 0.4631960 0.5533798 0.5945940 0.6207158 0.6292684 0.7601307 0.8553627 0.8764879 0.9048855 0.9544402 1.0159629 1.0288179 1.0623480 1.1020828 1.1407794 1.1465224 1.1866573 1.2052724 1.2181598 1.2192536 1.2659658 1.2883523 1.3068299 1.3518225 1.3852376 1.4414409 1.5167751 1.5483351 1.6180829 1.6511835 1.6783675 1.7122657 1.7631010 1.8098904 1.8383826 1.9180144 1.9957214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1103.270 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.48000 0.74000 1513 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842902 -3.3840236 -3.3810345 -3.3807709 -3.3762073 -3.3761502 -2.0033596 -2.0033284 -2.0031970 -2.0031666 -2.0029982 -2.0029838 -2.0023000 -2.0022754 -2.0021639 -2.0020842 -1.4546028 -0.4285469 -0.3712982 -0.3681351 -0.2225271 -0.2085556 0.2120777 0.2348936 0.3248084 0.3299202 0.3402440 0.3542525 0.4042515 0.4119837 0.4376354 0.4545459 0.4564985 0.4642183 0.5478455 0.5859371 0.6180398 0.6217728 0.7636730 0.8537018 0.8821610 0.9002469 0.9626110 1.0271934 1.0401320 1.0673741 1.1149167 1.1317167 1.1556811 1.1817469 1.2070731 1.2171847 1.2221966 1.2675316 1.2857772 1.3083783 1.3615789 1.3700105 1.4629689 1.5404069 1.5527131 1.6140446 1.6478430 1.6750644 1.6925033 1.7533188 1.8091514 1.8470005 1.9176705 1.9907663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.74000 1514 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843210 -3.3843203 -3.3807447 -3.3807441 -3.3761779 -3.3761777 -2.0033564 -2.0033261 -2.0031963 -2.0031593 -2.0029842 -2.0029696 -2.0023036 -2.0022872 -2.0021600 -2.0020833 -1.4543194 -0.4270691 -0.3714809 -0.3707092 -0.2218056 -0.2071298 0.2127486 0.2297482 0.3258451 0.3293643 0.3420524 0.3560362 0.4032190 0.4093073 0.4342605 0.4536769 0.4594790 0.4653713 0.5419143 0.5758942 0.6148753 0.6151016 0.7688793 0.8527836 0.8887537 0.8996099 0.9691715 1.0324635 1.0526834 1.0762522 1.1223573 1.1274468 1.1588556 1.1772851 1.2075968 1.2154615 1.2265904 1.2710109 1.2837191 1.3105975 1.3468805 1.3814575 1.4846835 1.5507556 1.5616460 1.6146975 1.6338779 1.6733529 1.6916148 1.7441067 1.8081872 1.8569166 1.9138755 1.9814936 1.9966027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.74000 1515 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845931 -3.3843490 -3.3807205 -3.3804802 -3.3762032 -3.3761510 -2.0033642 -2.0033284 -2.0031944 -2.0031662 -2.0029872 -2.0029430 -2.0023060 -2.0022917 -2.0021635 -2.0020687 -1.4540629 -0.4250757 -0.3750433 -0.3703252 -0.2212751 -0.2057510 0.2143671 0.2252156 0.3256596 0.3289353 0.3433526 0.3578492 0.4017826 0.4074975 0.4311792 0.4531854 0.4624086 0.4667839 0.5361297 0.5654267 0.6085994 0.6112074 0.7758736 0.8540051 0.8886187 0.9091177 0.9733163 1.0340373 1.0628730 1.0852024 1.1168499 1.1384939 1.1522272 1.1821025 1.2070444 1.2131850 1.2284559 1.2765423 1.2833858 1.3130071 1.3292966 1.3978315 1.5021542 1.5504833 1.5665835 1.6106444 1.6438711 1.6569512 1.7093220 1.7370778 1.8075467 1.8663821 1.9058464 1.9661702 1.9812944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.54000 0.74000 1516 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848337 -3.3843737 -3.3806991 -3.3802450 -3.3762254 -3.3761268 -2.0033589 -2.0033193 -2.0031775 -2.0031586 -2.0029749 -2.0029366 -2.0022962 -2.0022842 -2.0021566 -2.0020604 -1.4538368 -0.4226157 -0.3787888 -0.3701073 -0.2208716 -0.2045057 0.2167442 0.2213527 0.3243651 0.3288096 0.3441427 0.3595030 0.4002596 0.4064628 0.4284039 0.4531385 0.4643947 0.4688595 0.5309377 0.5554237 0.6016020 0.6075774 0.7845035 0.8572343 0.8872787 0.9223386 0.9751973 1.0317489 1.0690860 1.0895757 1.1170333 1.1464998 1.1502623 1.1895646 1.2060499 1.2108511 1.2267183 1.2831655 1.2857063 1.3096707 1.3211256 1.4129418 1.5095030 1.5469623 1.5658722 1.6111718 1.6439828 1.6691888 1.7232885 1.7367065 1.8082405 1.8739256 1.8951254 1.9459617 1.9640427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.56000 0.74000 1517 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850409 -3.3843953 -3.3806806 -3.3800437 -3.3762447 -3.3761064 -2.0033541 -2.0033209 -2.0031777 -2.0031597 -2.0029664 -2.0029401 -2.0023194 -2.0022969 -2.0021591 -2.0020653 -1.4536438 -0.4197511 -0.3826771 -0.3700130 -0.2205748 -0.2034290 0.2181746 0.2196145 0.3226318 0.3285833 0.3444936 0.3608888 0.3988669 0.4060511 0.4259104 0.4535654 0.4651995 0.4713897 0.5266551 0.5465958 0.5940366 0.6044059 0.7942185 0.8617121 0.8874503 0.9354323 0.9755197 1.0255327 1.0690236 1.0914528 1.1210870 1.1515825 1.1565932 1.1954681 1.2048551 1.2082910 1.2211098 1.2849710 1.2910511 1.3011223 1.3267381 1.4230096 1.5050284 1.5426191 1.5650960 1.6201296 1.6382544 1.6934476 1.7299707 1.7478239 1.8108376 1.8752847 1.8845124 1.9262403 1.9470111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.58000 0.74000 1518 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3844129 -3.3806654 -3.3798793 -3.3762609 -3.3760899 -2.0033833 -2.0033179 -2.0031775 -2.0031649 -2.0029703 -2.0029360 -2.0023318 -2.0023034 -2.0021617 -2.0020632 -1.4534866 -0.4165613 -0.3866507 -0.3699991 -0.2203733 -0.2025364 0.2156812 0.2226352 0.3208458 0.3281762 0.3445244 0.3619803 0.3977150 0.4061402 0.4236798 0.4544745 0.4652202 0.4736113 0.5233909 0.5395339 0.5864334 0.6018324 0.8040660 0.8666076 0.8897501 0.9457957 0.9754026 1.0164548 1.0655430 1.0941478 1.1276255 1.1563663 1.1622542 1.1972796 1.2042670 1.2082584 1.2139291 1.2784460 1.2921129 1.3084701 1.3362116 1.4246887 1.4945644 1.5402628 1.5643775 1.6253311 1.6474394 1.7072371 1.7449848 1.7592724 1.8152350 1.8665771 1.8743166 1.9154610 1.9324825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.60000 0.74000 1519 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844266 -3.3806539 -3.3797535 -3.3762730 -3.3760781 -2.0033992 -2.0033222 -2.0031855 -2.0031745 -2.0029835 -2.0029468 -2.0023417 -2.0022992 -2.0021566 -2.0020782 -1.4533669 -0.4131615 -0.3906160 -0.3700267 -0.2202517 -0.2018428 0.2138492 0.2254231 0.3192352 0.3276948 0.3443686 0.3627723 0.3968357 0.4065840 0.4217405 0.4558288 0.4646233 0.4751718 0.5209949 0.5347095 0.5795303 0.5998904 0.8128102 0.8715039 0.8937630 0.9508803 0.9762237 1.0059734 1.0648509 1.0974403 1.1322077 1.1559033 1.1679224 1.1977223 1.2029729 1.2072082 1.2123913 1.2692558 1.2942434 1.3194397 1.3485886 1.4182315 1.4816391 1.5417734 1.5627628 1.6272331 1.6652693 1.7134465 1.7645955 1.7675620 1.8183292 1.8526814 1.8654216 1.9114424 1.9260101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.62000 0.74000 1520 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854294 -3.3844355 -3.3806461 -3.3796676 -3.3762805 -3.3760692 -2.0033783 -2.0033197 -2.0031797 -2.0031614 -2.0029821 -2.0029421 -2.0023553 -2.0022924 -2.0021568 -2.0020767 -1.4532864 -0.4097780 -0.3943650 -0.3700637 -0.2201887 -0.2013659 0.2126520 0.2275775 0.3180086 0.3272826 0.3441634 0.3632884 0.3962428 0.4071647 0.4202159 0.4575222 0.4634997 0.4760600 0.5192605 0.5321878 0.5741647 0.5985924 0.8192261 0.8762311 0.8978483 0.9513296 0.9777916 0.9960683 1.0695067 1.1011547 1.1272343 1.1571408 1.1734894 1.1945393 1.2003906 1.2087252 1.2158751 1.2618766 1.2959683 1.3302328 1.3615382 1.4080136 1.4684526 1.5459682 1.5603013 1.6296682 1.6836817 1.7162374 1.7743371 1.7792470 1.8133728 1.8397463 1.8665052 1.9056095 1.9323458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.64000 0.74000 1521 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854740 -3.3844406 -3.3806429 -3.3796254 -3.3762852 -3.3760655 -2.0033821 -2.0033394 -2.0031892 -2.0031772 -2.0029953 -2.0029463 -2.0023582 -2.0022964 -2.0021598 -2.0020798 -1.4532459 -0.4071141 -0.3972084 -0.3700882 -0.2201640 -0.2011226 0.2120600 0.2287553 0.3173393 0.3270438 0.3440248 0.3635408 0.3959423 0.4075807 0.4193376 0.4592013 0.4621133 0.4764117 0.5182686 0.5313135 0.5711743 0.5979360 0.8225450 0.8796032 0.9001648 0.9506355 0.9787644 0.9896640 1.0756427 1.1062367 1.1157436 1.1600067 1.1796490 1.1871936 1.1988237 1.2111928 1.2179845 1.2574122 1.2964601 1.3376035 1.3706125 1.3999950 1.4591873 1.5500466 1.5575208 1.6313283 1.6991923 1.7133156 1.7792709 1.7887297 1.8024562 1.8317122 1.8744428 1.8989449 1.9455547 1.9810999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.06000 0.76000 1522 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847637 -3.3840329 -3.3809735 -3.3802499 -3.3765969 -3.3757807 -2.0032851 -2.0032333 -2.0031773 -2.0031687 -2.0031612 -2.0030735 -2.0023305 -2.0022956 -2.0021888 -2.0021321 -1.4586499 -0.3986935 -0.3913149 -0.3577293 -0.2702331 -0.1919755 0.2328801 0.2771827 0.3109553 0.3143434 0.3282817 0.3696584 0.3702005 0.4507112 0.4635519 0.4797135 0.4806391 0.4863497 0.5777572 0.5855179 0.6734336 0.6815042 0.7474313 0.8385035 0.8663494 0.9093459 0.9607231 0.9651158 1.0103444 1.0227305 1.0589648 1.0918691 1.1047522 1.1343958 1.1696580 1.1812697 1.2257058 1.2520762 1.2768376 1.2839118 1.2957128 1.3418874 1.3758452 1.5025900 1.5775430 1.6166141 1.6740174 1.6977225 1.7234499 1.7531665 1.7960858 1.8557307 1.8840794 1.9395319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1004.163 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.80000 0.08000 0.76000 1523 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849115 -3.3840173 -3.3809861 -3.3801009 -3.3766118 -3.3757668 -2.0032647 -2.0032293 -2.0031812 -2.0031599 -2.0031475 -2.0030776 -2.0023216 -2.0022875 -2.0021892 -2.0021324 -1.4588207 -0.3960287 -0.3902739 -0.3603384 -0.2730797 -0.1903429 0.2300562 0.2791093 0.3103627 0.3151854 0.3294591 0.3674517 0.3735029 0.4521711 0.4626230 0.4818406 0.4824319 0.4894840 0.5708026 0.5932737 0.6661856 0.6845207 0.7485449 0.8401575 0.8623242 0.9122529 0.9569776 0.9679760 0.9954214 1.0218928 1.0616687 1.1006717 1.1080342 1.1420787 1.1639959 1.1872678 1.2155654 1.2457001 1.2765083 1.2859093 1.2957252 1.3400147 1.3882495 1.4900756 1.5641918 1.6152779 1.6722492 1.6967565 1.7311424 1.7457428 1.7892890 1.8462839 1.8967841 1.9446692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.10000 0.76000 1524 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850185 -3.3840058 -3.3809964 -3.3799933 -3.3766230 -3.3757568 -2.0032456 -2.0032300 -2.0031892 -2.0031653 -2.0031453 -2.0030777 -2.0023232 -2.0022742 -2.0021879 -2.0021240 -1.4589450 -0.3956647 -0.3868867 -0.3632949 -0.2751540 -0.1891248 0.2278582 0.2804308 0.3098990 0.3159668 0.3303431 0.3655325 0.3764004 0.4536792 0.4616390 0.4834129 0.4840176 0.4917139 0.5649501 0.6015597 0.6571662 0.6870886 0.7509753 0.8365960 0.8648884 0.9172704 0.9488275 0.9700093 0.9831619 1.0219508 1.0680114 1.1025791 1.1151519 1.1469253 1.1604581 1.1921093 1.2068060 1.2399166 1.2763869 1.2873870 1.2953651 1.3359919 1.4074528 1.4781238 1.5490780 1.6141639 1.6682017 1.6951702 1.7297015 1.7472222 1.7866682 1.8431274 1.9082768 1.9449123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.12000 0.76000 1525 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850829 -3.3839988 -3.3810020 -3.3799287 -3.3766294 -3.3757503 -2.0032408 -2.0032278 -2.0031764 -2.0031725 -2.0031412 -2.0030616 -2.0023180 -2.0022971 -2.0021747 -2.0021319 -1.4590205 -0.3958599 -0.3834548 -0.3660528 -0.2764119 -0.1883727 0.2264755 0.2811840 0.3096084 0.3164965 0.3309357 0.3642897 0.3782927 0.4549624 0.4607683 0.4843744 0.4851779 0.4930005 0.5610294 0.6090898 0.6487591 0.6888342 0.7532456 0.8319667 0.8699497 0.9228654 0.9400043 0.9709906 0.9745009 1.0223258 1.0774322 1.1012002 1.1162187 1.1449571 1.1702300 1.1927019 1.1983999 1.2363506 1.2765273 1.2885419 1.2947840 1.3331232 1.4265472 1.4679369 1.5357006 1.6133053 1.6637855 1.6945647 1.7273611 1.7480682 1.7874273 1.8446117 1.9139895 1.9437878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.14000 0.76000 1526 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851045 -3.3839964 -3.3810035 -3.3799063 -3.3766313 -3.3757482 -2.0032318 -2.0032244 -2.0031739 -2.0031658 -2.0031355 -2.0030524 -2.0023158 -2.0022937 -2.0021744 -2.0021289 -1.4590459 -0.3959591 -0.3819117 -0.3673370 -0.2768332 -0.1881181 0.2260055 0.2814249 0.3095112 0.3166807 0.3311516 0.3638585 0.3789496 0.4555186 0.4603715 0.4847050 0.4856160 0.4934126 0.5596486 0.6126261 0.6448616 0.6894545 0.7541668 0.8300794 0.8723303 0.9264318 0.9351327 0.9704018 0.9720684 1.0224827 1.0837819 1.0984684 1.1149503 1.1443989 1.1800161 1.1874725 1.1957233 1.2351795 1.2766302 1.2890092 1.2946482 1.3321307 1.4364592 1.4623843 1.5299761 1.6129490 1.6619450 1.6945273 1.7267787 1.7478353 1.7881185 1.8460930 1.9147889 1.9440733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.28000 0.76000 1527 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841318 -3.3840754 -3.3809426 -3.3808851 -3.3765309 -3.3758444 -2.0033213 -2.0032659 -2.0031933 -2.0031692 -2.0031545 -2.0030733 -2.0023419 -2.0023081 -2.0022061 -2.0021376 -1.4578933 -0.4116414 -0.3872823 -0.3535138 -0.2579525 -0.1985954 0.2402092 0.2706644 0.3115662 0.3132014 0.3235535 0.3602347 0.3793648 0.4471263 0.4644785 0.4709228 0.4731618 0.4752998 0.5680500 0.5988681 0.6725472 0.6726288 0.7577438 0.8348272 0.8731653 0.9275461 0.9489349 0.9528677 1.0171087 1.0449237 1.0631011 1.1030313 1.1048431 1.1146918 1.1362283 1.1966628 1.2558124 1.2650131 1.2771601 1.2829377 1.2997379 1.3244248 1.4005907 1.5204829 1.5770842 1.6207922 1.6811699 1.6843694 1.7265656 1.7843991 1.8268346 1.8533983 1.9114127 1.9285837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.30000 0.76000 1528 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841360 -3.3838192 -3.3811987 -3.3808850 -3.3765019 -3.3758710 -2.0033215 -2.0032668 -2.0031907 -2.0031667 -2.0031480 -2.0030622 -2.0023340 -2.0022702 -2.0021734 -2.0021215 -1.4575748 -0.4155674 -0.3853371 -0.3533701 -0.2530442 -0.2010607 0.2394231 0.2704735 0.3091137 0.3142129 0.3234364 0.3582663 0.3829538 0.4457032 0.4634670 0.4675396 0.4691516 0.4732133 0.5649005 0.6036816 0.6661743 0.6701372 0.7619903 0.8384606 0.8742096 0.9293105 0.9403658 0.9584786 1.0101250 1.0495767 1.0723214 1.0904913 1.1078107 1.1262749 1.1384999 1.2014676 1.2536094 1.2684668 1.2817152 1.2854993 1.3066163 1.3222907 1.4167553 1.5160285 1.5549888 1.6259319 1.6831074 1.6884178 1.7359630 1.7913034 1.8351194 1.8530177 1.9147833 1.9432825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.32000 0.76000 1529 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841666 -3.3835168 -3.3815033 -3.3808594 -3.3764718 -3.3758998 -2.0033278 -2.0032723 -2.0031974 -2.0031775 -2.0031395 -2.0030437 -2.0023180 -2.0022743 -2.0021680 -2.0021223 -1.4572320 -0.4190613 -0.3832900 -0.3537938 -0.2479841 -0.2034800 0.2364023 0.2711436 0.3062217 0.3156735 0.3245221 0.3568402 0.3866170 0.4435894 0.4614817 0.4641142 0.4660862 0.4711016 0.5630260 0.6067877 0.6585230 0.6677507 0.7644883 0.8423824 0.8794928 0.9245979 0.9312605 0.9689460 1.0062864 1.0555304 1.0668699 1.0807089 1.1182859 1.1369827 1.1512482 1.2052794 1.2469115 1.2709189 1.2861753 1.2876243 1.3161063 1.3247320 1.4335466 1.5080547 1.5292347 1.6275398 1.6812252 1.7007467 1.7432246 1.7968098 1.8431140 1.8529027 1.9225128 1.9460639 1.9992923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 814.665 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.34000 0.76000 1530 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842003 -3.3831951 -3.3818281 -3.3808310 -3.3764393 -3.3759301 -2.0033271 -2.0032802 -2.0031948 -2.0031815 -2.0031275 -2.0030473 -2.0023203 -2.0022780 -2.0021696 -2.0021188 -1.4568710 -0.4220593 -0.3812137 -0.3547287 -0.2429328 -0.2057432 0.2320178 0.2708004 0.3047462 0.3175441 0.3263206 0.3557455 0.3902648 0.4404557 0.4589885 0.4608338 0.4640318 0.4688279 0.5622001 0.6081202 0.6504277 0.6650755 0.7650483 0.8453008 0.8888035 0.9188466 0.9239428 0.9756005 1.0065990 1.0493492 1.0691932 1.0779364 1.1294674 1.1479535 1.1681758 1.2083700 1.2385264 1.2723246 1.2888234 1.2909219 1.3201999 1.3385674 1.4491174 1.4976855 1.5045725 1.6261343 1.6776991 1.7167382 1.7456810 1.8003119 1.8462114 1.8587042 1.9245990 1.9369340 1.9961490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.36000 0.76000 1531 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842355 -3.3828600 -3.3821669 -3.3808007 -3.3764050 -3.3759617 -2.0033172 -2.0032825 -2.0031957 -2.0031609 -2.0030863 -2.0030272 -2.0023237 -2.0022807 -2.0021500 -2.0021102 -1.4564976 -0.4245154 -0.3791768 -0.3561194 -0.2380487 -0.2077403 0.2271517 0.2679872 0.3058491 0.3197845 0.3284992 0.3548294 0.3937635 0.4363514 0.4563545 0.4579125 0.4627109 0.4664080 0.5619724 0.6078128 0.6425421 0.6615532 0.7641346 0.8474286 0.8959749 0.9177287 0.9199045 0.9753312 1.0087069 1.0448733 1.0703145 1.0862817 1.1388130 1.1600548 1.1845836 1.2113320 1.2297571 1.2730722 1.2901992 1.2955732 1.3238251 1.3567041 1.4583076 1.4779965 1.4961637 1.6240074 1.6725511 1.7309167 1.7461238 1.8005720 1.8397616 1.8712027 1.9017041 1.9475442 1.9995157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.38000 0.76000 1532 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842717 -3.3825174 -3.3825146 -3.3807701 -3.3763712 -3.3759942 -2.0033260 -2.0033074 -2.0031959 -2.0031579 -2.0030779 -2.0030242 -2.0023237 -2.0022847 -2.0021637 -2.0021127 -1.4561183 -0.4263990 -0.3772436 -0.3579152 -0.2334906 -0.2093628 0.2224134 0.2629402 0.3090051 0.3223405 0.3308477 0.3540391 0.3969400 0.4316471 0.4533329 0.4555859 0.4619929 0.4640522 0.5616900 0.6061117 0.6354329 0.6565955 0.7626563 0.8491936 0.8933802 0.9181487 0.9268030 0.9728368 1.0103283 1.0477294 1.0700393 1.1008670 1.1467323 1.1709475 1.1981574 1.2138558 1.2206966 1.2729346 1.2910033 1.3002751 1.3286502 1.3753332 1.4505903 1.4642861 1.5023862 1.6228575 1.6656314 1.7303619 1.7567292 1.7946680 1.8329835 1.8586960 1.9028101 1.9577703 1.9998090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.40000 0.76000 1533 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843083 -3.3828656 -3.3821718 -3.3807392 -3.3763365 -3.3760274 -2.0033294 -2.0033171 -2.0031962 -2.0031717 -2.0030626 -2.0030203 -2.0023146 -2.0022879 -2.0021762 -2.0021090 -1.4557390 -0.4276904 -0.3754699 -0.3600705 -0.2294205 -0.2104981 0.2182069 0.2566793 0.3129803 0.3250894 0.3332141 0.3534605 0.3995850 0.4267670 0.4498570 0.4540548 0.4607701 0.4628886 0.5606109 0.6032227 0.6295522 0.6498915 0.7616061 0.8509865 0.8867531 0.9164697 0.9366227 0.9774246 1.0122850 1.0516794 1.0744889 1.1166161 1.1530719 1.1794141 1.2060981 1.2132371 1.2174537 1.2723336 1.2914954 1.3043635 1.3347053 1.3919249 1.4340323 1.4627092 1.5143349 1.6239404 1.6572374 1.7222434 1.7681638 1.7817692 1.8278993 1.8373963 1.9125327 1.9706130 1.9987393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.42000 0.76000 1534 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843443 -3.3832138 -3.3818301 -3.3807083 -3.3763021 -3.3760600 -2.0033321 -2.0033290 -2.0031986 -2.0031735 -2.0030422 -2.0030157 -2.0023162 -2.0022881 -2.0021744 -2.0021049 -1.4553659 -0.4283821 -0.3739004 -0.3625450 -0.2260043 -0.2110323 0.2148041 0.2499938 0.3168769 0.3277141 0.3355034 0.3532890 0.4014973 0.4220246 0.4460686 0.4535140 0.4586374 0.4632215 0.5581480 0.5991196 0.6251168 0.6416608 0.7616623 0.8528945 0.8805657 0.9113735 0.9456243 0.9916428 1.0148045 1.0545666 1.0838685 1.1317958 1.1559025 1.1849991 1.2051513 1.2141624 1.2199349 1.2714769 1.2911205 1.3069761 1.3417829 1.4016760 1.4222904 1.4730394 1.5258601 1.6270686 1.6490456 1.7117282 1.7540469 1.7820734 1.8162185 1.8320529 1.9173540 1.9861927 1.9980313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 911.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.44000 0.76000 1535 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843797 -3.3835539 -3.3814962 -3.3806783 -3.3762681 -3.3760918 -2.0033452 -2.0033310 -2.0031982 -2.0031722 -2.0030315 -2.0030057 -2.0023143 -2.0022931 -2.0021720 -2.0021017 -1.4550046 -0.4284770 -0.3725656 -0.3653039 -0.2233805 -0.2108798 0.2123828 0.2433546 0.3202858 0.3296375 0.3377398 0.3537685 0.4025387 0.4176498 0.4421554 0.4540831 0.4565796 0.4639744 0.5541642 0.5935267 0.6218716 0.6326807 0.7631149 0.8539739 0.8779158 0.9045983 0.9548615 1.0103872 1.0180818 1.0582302 1.0957578 1.1450502 1.1527701 1.1874888 1.2050081 1.2167171 1.2203288 1.2712723 1.2895635 1.3079875 1.3506860 1.3912242 1.4317548 1.4935401 1.5350569 1.6269455 1.6474905 1.6985004 1.7304591 1.7764100 1.8129953 1.8341055 1.9197964 1.9918854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.46000 0.76000 1536 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844133 -3.3838811 -3.3811754 -3.3806489 -3.3762358 -3.3761221 -2.0033470 -2.0033317 -2.0031958 -2.0031676 -2.0030016 -2.0029901 -2.0023067 -2.0022827 -2.0021624 -2.0020934 -1.4546606 -0.4279883 -0.3714798 -0.3683151 -0.2215639 -0.2100770 0.2110408 0.2370432 0.3231046 0.3303432 0.3399627 0.3549855 0.4027189 0.4138184 0.4383070 0.4547041 0.4558164 0.4648865 0.5489700 0.5861923 0.6189890 0.6240052 0.7660845 0.8534256 0.8808280 0.8984919 0.9629062 1.0215525 1.0313119 1.0637516 1.1085534 1.1434533 1.1568525 1.1860426 1.2063503 1.2174253 1.2216150 1.2721841 1.2871501 1.3092935 1.3621062 1.3736050 1.4514732 1.5187518 1.5419071 1.6201739 1.6552420 1.6827552 1.7088602 1.7636689 1.8142192 1.8408525 1.9203080 1.9900265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1198.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.48000 0.76000 1537 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844454 -3.3841893 -3.3808741 -3.3806209 -3.3762052 -3.3761509 -2.0033640 -2.0033255 -2.0031922 -2.0031595 -2.0029878 -2.0029626 -2.0022947 -2.0022656 -2.0021591 -2.0020747 -1.4543390 -0.4269393 -0.3715575 -0.3706331 -0.2203819 -0.2088439 0.2107987 0.2312364 0.3253077 0.3298865 0.3419792 0.3567680 0.4021906 0.4106739 0.4346649 0.4532817 0.4582741 0.4658570 0.5430863 0.5772189 0.6152381 0.6166705 0.7707221 0.8529270 0.8863741 0.8958018 0.9682930 1.0270519 1.0504882 1.0712847 1.1212255 1.1328408 1.1635907 1.1811326 1.2071769 1.2159358 1.2255909 1.2750843 1.2848928 1.3112823 1.3534221 1.3779257 1.4735121 1.5408964 1.5500437 1.6135685 1.6539331 1.6789917 1.6904176 1.7515561 1.8136617 1.8507008 1.9170274 1.9864286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 0.76000 1538 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844749 -3.3844743 -3.3805973 -3.3805957 -3.3761772 -3.3761771 -2.0033784 -2.0033129 -2.0031883 -2.0031678 -2.0029753 -2.0029580 -2.0022972 -2.0022920 -2.0021557 -2.0020737 -1.4540442 -0.4253631 -0.3749880 -0.3700226 -0.2195937 -0.2074610 0.2115978 0.2260451 0.3267359 0.3288019 0.3435408 0.3588078 0.4011876 0.4083049 0.4313216 0.4522349 0.4611931 0.4668706 0.5370390 0.5671910 0.6093336 0.6115560 0.7771796 0.8540599 0.8862489 0.9033272 0.9708170 1.0324109 1.0662533 1.0809112 1.1230218 1.1325724 1.1601013 1.1822723 1.2074912 1.2137830 1.2278924 1.2799469 1.2840022 1.3139805 1.3351311 1.3941921 1.4942970 1.5464543 1.5666151 1.6117978 1.6418772 1.6737522 1.6931962 1.7422201 1.8122844 1.8610675 1.9088549 1.9777052 1.9919317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 0.76000 1539 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847324 -3.3845009 -3.3805734 -3.3803464 -3.3762008 -3.3761516 -2.0033662 -2.0033193 -2.0031831 -2.0031639 -2.0029691 -2.0029321 -2.0022949 -2.0022808 -2.0021535 -2.0020578 -1.4537805 -0.4233026 -0.3785895 -0.3696058 -0.2190320 -0.2061241 0.2132950 0.2215436 0.3262857 0.3285432 0.3445717 0.3608160 0.3999687 0.4067388 0.4283132 0.4516684 0.4639143 0.4681212 0.5312818 0.5569548 0.6030670 0.6066491 0.7853890 0.8570181 0.8846621 0.9159087 0.9712994 1.0350780 1.0763163 1.0897149 1.1181742 1.1402466 1.1549788 1.1886210 1.2075329 1.2117020 1.2268783 1.2844293 1.2871426 1.3140719 1.3227782 1.4104022 1.5092493 1.5474785 1.5723528 1.6129535 1.6460892 1.6609005 1.7089974 1.7371590 1.8113455 1.8704913 1.8970326 1.9619289 1.9770088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 848.070 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.54000 0.76000 1540 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849566 -3.3845247 -3.3805537 -3.3801288 -3.3762218 -3.3761290 -2.0033632 -2.0033197 -2.0031779 -2.0031587 -2.0029626 -2.0029413 -2.0023200 -2.0023014 -2.0021567 -2.0020668 -1.4535513 -0.4208109 -0.3823269 -0.3693477 -0.2186208 -0.2049286 0.2156287 0.2178082 0.3245298 0.3287949 0.3451512 0.3625731 0.3987630 0.4059082 0.4256340 0.4516519 0.4655223 0.4700672 0.5261555 0.5473268 0.5961310 0.6024414 0.7948566 0.8612821 0.8847722 0.9295704 0.9707460 1.0324802 1.0791548 1.0934968 1.1206152 1.1452122 1.1571734 1.1947515 1.2067836 1.2090424 1.2226328 1.2859210 1.2929068 1.3044819 1.3274481 1.4236009 1.5135248 1.5469067 1.5689510 1.6176186 1.6468143 1.6722002 1.7208803 1.7396972 1.8116533 1.8766151 1.8842724 1.9425276 1.9606900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.56000 0.76000 1541 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851455 -3.3845443 -3.3805370 -3.3799452 -3.3762395 -3.3761104 -2.0033655 -2.0033212 -2.0031762 -2.0031648 -2.0029591 -2.0029351 -2.0023273 -2.0022987 -2.0021580 -2.0020639 -1.4533597 -0.4179535 -0.3861574 -0.3692077 -0.2183293 -0.2039125 0.2146270 0.2185178 0.3226746 0.3286163 0.3454272 0.3639824 0.3977054 0.4057117 0.4232572 0.4522464 0.4658845 0.4724213 0.5218903 0.5389992 0.5887824 0.5991942 0.8046314 0.8662817 0.8871798 0.9422422 0.9701409 1.0245486 1.0746819 1.0970834 1.1263251 1.1538700 1.1601296 1.1981050 1.2061100 1.2075691 1.2163581 1.2814332 1.2922092 1.3101075 1.3369852 1.4304094 1.5080212 1.5456370 1.5643554 1.6259685 1.6463659 1.6938418 1.7304058 1.7502404 1.8134464 1.8702248 1.8784068 1.9259623 1.9448252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 0.76000 1542 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852964 -3.3845600 -3.3805239 -3.3797995 -3.3762536 -3.3760958 -2.0033869 -2.0033222 -2.0031771 -2.0031650 -2.0029654 -2.0029323 -2.0023334 -2.0023041 -2.0021599 -2.0020619 -1.4532081 -0.4148174 -0.3900189 -0.3691464 -0.2181392 -0.2030948 0.2123017 0.2212855 0.3209892 0.3280666 0.3455364 0.3650121 0.3968564 0.4060016 0.4211762 0.4534678 0.4653982 0.4744419 0.5185447 0.5325369 0.5818163 0.5967685 0.8134293 0.8720136 0.8914979 0.9509971 0.9708580 1.0136564 1.0691090 1.1012603 1.1320258 1.1573030 1.1658176 1.1987912 1.2035450 1.2094025 1.2111398 1.2715917 1.2942504 1.3209469 1.3498807 1.4288617 1.4970827 1.5451220 1.5612227 1.6288774 1.6594785 1.7060211 1.7478454 1.7613841 1.8157667 1.8595138 1.8699022 1.9176446 1.9319289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.60000 0.76000 1543 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854058 -3.3845716 -3.3805145 -3.3796933 -3.3762635 -3.3760855 -2.0033895 -2.0033290 -2.0031791 -2.0031688 -2.0029772 -2.0029401 -2.0023521 -2.0022880 -2.0021627 -2.0020745 -1.4530985 -0.4115414 -0.3937948 -0.3691295 -0.2180289 -0.2024920 0.2106544 0.2236869 0.3196391 0.3273844 0.3455666 0.3656901 0.3962401 0.4065718 0.4194485 0.4552661 0.4641942 0.4758169 0.5160589 0.5282776 0.5760425 0.5950754 0.8200470 0.8786514 0.8962963 0.9535957 0.9734876 1.0028027 1.0673801 1.1052154 1.1314802 1.1573136 1.1736171 1.1976504 1.2021613 1.2071713 1.2132883 1.2629569 1.2960768 1.3322047 1.3646321 1.4209891 1.4836410 1.5462834 1.5593121 1.6302788 1.6772368 1.7108907 1.7679943 1.7709046 1.8149586 1.8488158 1.8623218 1.9115990 1.9278249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 0.76000 1544 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854724 -3.3845783 -3.3805088 -3.3796295 -3.3762696 -3.3760790 -2.0033827 -2.0033270 -2.0031803 -2.0031621 -2.0029803 -2.0029429 -2.0023690 -2.0022922 -2.0021652 -2.0020765 -1.4530321 -0.4084669 -0.3971615 -0.3691304 -0.2179753 -0.2021213 0.2096766 0.2253219 0.3187600 0.3268390 0.3455678 0.3660691 0.3958644 0.4071340 0.4182401 0.4574918 0.4623699 0.4765370 0.5144480 0.5260918 0.5721828 0.5940699 0.8239340 0.8850732 0.8997077 0.9526022 0.9756158 0.9948073 1.0699547 1.1090185 1.1230330 1.1612576 1.1794726 1.1916002 1.2023194 1.2096952 1.2145428 1.2567080 1.2972579 1.3419405 1.3777316 1.4117781 1.4712266 1.5478659 1.5583277 1.6318868 1.6931075 1.7117250 1.7785195 1.7838597 1.8073606 1.8389779 1.8644293 1.9038413 1.9327625 1.9871985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 813.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.36000 0.64000 0.76000 1545 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854942 -3.3845811 -3.3805066 -3.3796077 -3.3762715 -3.3760759 -2.0033742 -2.0033240 -2.0031659 -2.0031534 -2.0029889 -2.0029419 -2.0023887 -2.0022804 -2.0021839 -2.0020725 -1.4530099 -0.4068694 -0.3988550 -0.3691325 -0.2179596 -0.2019961 0.2093535 0.2259035 0.3184543 0.3266330 0.3455646 0.3661911 0.3957385 0.4073795 0.4177918 0.4594377 0.4605656 0.4767577 0.5138832 0.5254596 0.5708249 0.5937365 0.8251827 0.8880413 0.9007527 0.9517487 0.9762361 0.9918551 1.0721757 1.1131036 1.1157119 1.1634497 1.1846379 1.1859493 1.2023095 1.2127235 1.2138652 1.2544473 1.2978558 1.3460893 1.3834532 1.4075331 1.4657136 1.5485537 1.5580479 1.6325761 1.7012996 1.7099844 1.7816799 1.7960915 1.7963103 1.8351104 1.8684604 1.8992539 1.9375320 1.9779573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.06000 0.78000 1546 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3841544 -3.3808490 -3.3801817 -3.3766182 -3.3757611 -2.0032742 -2.0032271 -2.0031730 -2.0031704 -2.0031612 -2.0030724 -2.0023145 -2.0022938 -2.0021863 -2.0021272 -1.4589475 -0.3961730 -0.3907352 -0.3582291 -0.2752005 -0.1898513 0.2288562 0.2807126 0.3096194 0.3139931 0.3336422 0.3671047 0.3721144 0.4522771 0.4627658 0.4823714 0.4837569 0.4898136 0.5731357 0.5911301 0.6741443 0.6872173 0.7428320 0.8387294 0.8646429 0.9113834 0.9576491 0.9684842 0.9948785 1.0240445 1.0572625 1.0907713 1.1133592 1.1327374 1.1666686 1.1810816 1.2163811 1.2457158 1.2755985 1.2844037 1.2965698 1.3399915 1.3763084 1.5044745 1.5803791 1.6141937 1.6663799 1.6969465 1.7107112 1.7407446 1.7829051 1.8616082 1.8986265 1.9422194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.08000 0.78000 1547 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849561 -3.3841405 -3.3808600 -3.3800528 -3.3766313 -3.3757492 -2.0032412 -2.0032247 -2.0031872 -2.0031623 -2.0031472 -2.0030724 -2.0023081 -2.0022720 -2.0021852 -2.0021225 -1.4591054 -0.3959818 -0.3871848 -0.3608183 -0.2778262 -0.1884273 0.2260830 0.2823903 0.3089143 0.3150224 0.3349032 0.3649692 0.3754130 0.4536648 0.4617942 0.4842108 0.4855896 0.4928298 0.5667409 0.5992934 0.6657171 0.6901827 0.7452829 0.8386533 0.8627075 0.9147864 0.9517102 0.9701171 0.9802042 1.0241599 1.0618748 1.0979873 1.1164769 1.1429046 1.1587832 1.1875795 1.2081222 1.2390035 1.2753738 1.2847751 1.2972942 1.3362196 1.3936210 1.4914321 1.5641364 1.6124228 1.6611501 1.6975099 1.7151297 1.7334109 1.7811067 1.8553377 1.9126029 1.9481967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.10000 0.78000 1548 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850422 -3.3841315 -3.3808674 -3.3799665 -3.3766399 -3.3757411 -2.0032362 -2.0032218 -2.0031804 -2.0031731 -2.0031425 -2.0030771 -2.0023188 -2.0022851 -2.0021834 -2.0021281 -1.4592122 -0.3963642 -0.3832272 -0.3636130 -0.2796056 -0.1874443 0.2241283 0.2834271 0.3084331 0.3159037 0.3356834 0.3633998 0.3779198 0.4549748 0.4608665 0.4854677 0.4870486 0.4949469 0.5617701 0.6073391 0.6566419 0.6924525 0.7483510 0.8346903 0.8661207 0.9197049 0.9436162 0.9679441 0.9718550 1.0238662 1.0711069 1.0999739 1.1177935 1.1449003 1.1624970 1.1902916 1.2004815 1.2338676 1.2757386 1.2844277 1.2973905 1.3328458 1.4138041 1.4793435 1.5482962 1.6112077 1.6550275 1.6968964 1.7159106 1.7303742 1.7832847 1.8535806 1.9218226 1.9508407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.12000 0.78000 1549 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850847 -3.3841266 -3.3808719 -3.3799233 -3.3766443 -3.3757367 -2.0032390 -2.0032227 -2.0031745 -2.0031715 -2.0031405 -2.0030641 -2.0023150 -2.0022913 -2.0021744 -2.0021324 -1.4592661 -0.3966184 -0.3804261 -0.3657670 -0.2805028 -0.1869422 0.2231216 0.2839171 0.3081902 0.3164060 0.3360737 0.3625582 0.3792631 0.4558772 0.4602000 0.4861013 0.4878815 0.4960390 0.5590283 0.6132282 0.6500124 0.6936934 0.7503961 0.8313985 0.8697936 0.9240311 0.9377138 0.9602195 0.9727309 1.0235832 1.0816121 1.0963149 1.1174217 1.1413922 1.1761352 1.1891801 1.1924626 1.2312722 1.2759490 1.2841132 1.2973864 1.3309125 1.4297049 1.4700951 1.5377150 1.6104733 1.6509950 1.6965183 1.7160354 1.7285442 1.7856556 1.8541710 1.9240154 1.9535362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.303 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.26000 0.78000 1550 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842460 -3.3841948 -3.3808197 -3.3807687 -3.3765571 -3.3758199 -2.0033090 -2.0032521 -2.0031922 -2.0031680 -2.0031624 -2.0030868 -2.0023456 -2.0023061 -2.0022103 -2.0021402 -1.4582006 -0.4074782 -0.3889140 -0.3539625 -0.2630775 -0.1961013 0.2386224 0.2730660 0.3120887 0.3125389 0.3255284 0.3625353 0.3759768 0.4485710 0.4645497 0.4741830 0.4772428 0.4774488 0.5715997 0.5932698 0.6767812 0.6773299 0.7523985 0.8344360 0.8734162 0.9235585 0.9528193 0.9595959 1.0218669 1.0427815 1.0458036 1.0970408 1.1010481 1.1167996 1.1394166 1.1916295 1.2497893 1.2627476 1.2770227 1.2805047 1.2968028 1.3276482 1.3858566 1.5271701 1.5984607 1.6185031 1.6756573 1.6843326 1.7165148 1.7758151 1.8123971 1.8591395 1.9078366 1.9152124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 663.939 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.28000 0.78000 1551 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842510 -3.3839497 -3.3810662 -3.3807685 -3.3765299 -3.3758451 -2.0033217 -2.0032631 -2.0031945 -2.0031777 -2.0031587 -2.0030741 -2.0023433 -2.0022976 -2.0021853 -2.0021377 -1.4578753 -0.4116096 -0.3870140 -0.3538180 -0.2580430 -0.1985575 0.2398094 0.2717219 0.3107161 0.3134716 0.3230642 0.3606868 0.3794026 0.4471823 0.4640948 0.4708760 0.4729838 0.4751859 0.5675116 0.5981943 0.6704658 0.6742913 0.7587557 0.8382940 0.8729535 0.9259095 0.9497297 0.9589512 1.0167889 1.0435741 1.0576892 1.0951208 1.1018946 1.1189478 1.1386896 1.1965474 1.2562581 1.2657508 1.2767137 1.2832316 1.3002287 1.3247594 1.4002297 1.5233909 1.5762465 1.6265319 1.6824550 1.6886388 1.7266586 1.7825659 1.8240625 1.8550263 1.9043656 1.9299363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1096.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.30000 0.78000 1552 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842808 -3.3836580 -3.3813601 -3.3807438 -3.3765004 -3.3758728 -2.0033249 -2.0032713 -2.0031969 -2.0031783 -2.0031518 -2.0030652 -2.0023402 -2.0022870 -2.0021822 -2.0021283 -1.4575208 -0.4153726 -0.3849535 -0.3542484 -0.2527647 -0.2010363 0.2384450 0.2720841 0.3072094 0.3148153 0.3229059 0.3593911 0.3829531 0.4452656 0.4626971 0.4674719 0.4694590 0.4728943 0.5647108 0.6015982 0.6626274 0.6714186 0.7637187 0.8438877 0.8748525 0.9220697 0.9405291 0.9685142 1.0119004 1.0487478 1.0606480 1.0801746 1.1106255 1.1330315 1.1456497 1.2006165 1.2534863 1.2697301 1.2805537 1.2857875 1.3074132 1.3244562 1.4161796 1.5150958 1.5493008 1.6313841 1.6866395 1.6990862 1.7374038 1.7872936 1.8337545 1.8542714 1.9065679 1.9386893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.32000 0.78000 1553 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843133 -3.3833446 -3.3816754 -3.3807160 -3.3764687 -3.3759022 -2.0033251 -2.0032750 -2.0031946 -2.0031672 -2.0031354 -2.0030406 -2.0023208 -2.0022903 -2.0021694 -2.0021224 -1.4571432 -0.4186853 -0.3828133 -0.3551917 -0.2473997 -0.2034353 0.2348825 0.2729132 0.3034966 0.3165860 0.3243994 0.3583857 0.3865462 0.4424819 0.4604529 0.4641200 0.4669989 0.4704929 0.5630756 0.6033684 0.6542219 0.6684486 0.7665365 0.8484529 0.8815833 0.9157364 0.9325361 0.9762358 1.0100066 1.0475118 1.0613117 1.0740064 1.1245938 1.1428987 1.1606052 1.2043881 1.2467129 1.2728108 1.2856371 1.2879759 1.3168722 1.3289909 1.4326645 1.5039940 1.5215008 1.6322594 1.6867719 1.7155006 1.7426633 1.7923019 1.8457106 1.8521540 1.9164683 1.9342665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.34000 0.78000 1554 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843484 -3.3830160 -3.3820083 -3.3806865 -3.3764350 -3.3759332 -2.0033253 -2.0032815 -2.0031955 -2.0031623 -2.0031181 -2.0030410 -2.0023249 -2.0022966 -2.0021591 -2.0021210 -1.4567489 -0.4214922 -0.3806655 -0.3565881 -0.2421001 -0.2056543 0.2301478 0.2717216 0.3022429 0.3187465 0.3266465 0.3574745 0.3900615 0.4387305 0.4577638 0.4609887 0.4654206 0.4679369 0.5622798 0.6035618 0.6459376 0.6649293 0.7672855 0.8506757 0.8917138 0.9102608 0.9275185 0.9771905 1.0101470 1.0411763 1.0635203 1.0813584 1.1383001 1.1516901 1.1776915 1.2074061 1.2383022 1.2746916 1.2888204 1.2918267 1.3229770 1.3416508 1.4479320 1.4915588 1.4955290 1.6310305 1.6843252 1.7321897 1.7416210 1.7980684 1.8466395 1.8614908 1.9155101 1.9300670 1.9960438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.36000 0.78000 1555 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843846 -3.3826768 -3.3823524 -3.3806561 -3.3764009 -3.3759660 -2.0033196 -2.0032974 -2.0032025 -2.0031738 -2.0030841 -2.0030234 -2.0023245 -2.0022997 -2.0021624 -2.0021175 -1.4563445 -0.4237536 -0.3785775 -0.3583811 -0.2370109 -0.2075981 0.2251025 0.2673797 0.3043057 0.3212443 0.3292528 0.3565708 0.3933632 0.4342555 0.4547076 0.4582866 0.4645432 0.4652776 0.5617721 0.6023564 0.6383564 0.6602882 0.7666756 0.8513931 0.8943696 0.9148512 0.9250791 0.9735080 1.0097312 1.0413404 1.0655099 1.0961165 1.1488499 1.1618628 1.1930992 1.2103622 1.2292672 1.2757252 1.2900437 1.2972675 1.3278747 1.3588701 1.4559287 1.4714173 1.4864363 1.6296468 1.6791917 1.7312555 1.7532939 1.8017444 1.8397243 1.8712413 1.8978086 1.9427929 1.9943691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.38000 0.78000 1556 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844209 -3.3827029 -3.3823320 -3.3806255 -3.3763661 -3.3759982 -2.0033211 -2.0033090 -2.0031938 -2.0031693 -2.0030748 -2.0030222 -2.0023209 -2.0023013 -2.0021624 -2.0021145 -1.4559365 -0.4254448 -0.3766102 -0.3605205 -0.2322710 -0.2091780 0.2203129 0.2609985 0.3083010 0.3239929 0.3319942 0.3557169 0.3962786 0.4294425 0.4512111 0.4562170 0.4624551 0.4644151 0.5608508 0.5999516 0.6319686 0.6540328 0.7657435 0.8516647 0.8889548 0.9203324 0.9293318 0.9737375 1.0090386 1.0451986 1.0709113 1.1130678 1.1564599 1.1720304 1.2047738 1.2133781 1.2203302 1.2761177 1.2908478 1.3029739 1.3339615 1.3771655 1.4446432 1.4599427 1.4936017 1.6294715 1.6711437 1.7233895 1.7682495 1.7986244 1.8351524 1.8513256 1.9062641 1.9557234 1.9920523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.40000 0.78000 1557 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844577 -3.3830530 -3.3819880 -3.3805946 -3.3763317 -3.3760310 -2.0033295 -2.0033216 -2.0031981 -2.0031747 -2.0030537 -2.0030144 -2.0023197 -2.0022990 -2.0021763 -2.0021068 -1.4555315 -0.4265515 -0.3748164 -0.3629626 -0.2280170 -0.2103099 0.2161482 0.2538320 0.3127824 0.3267933 0.3346960 0.3550893 0.3986078 0.4246245 0.4473439 0.4549799 0.4597817 0.4646737 0.5588433 0.5964434 0.6270415 0.6460410 0.7654361 0.8521037 0.8833154 0.9134508 0.9421865 0.9834029 1.0089475 1.0501568 1.0796714 1.1300445 1.1612830 1.1803581 1.2108584 1.2120697 1.2183185 1.2759905 1.2910713 1.3072963 1.3409951 1.3931700 1.4280139 1.4602426 1.5058968 1.6311454 1.6607903 1.7158188 1.7723727 1.7925791 1.8273069 1.8348785 1.9158238 1.9713860 1.9897530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.42000 0.78000 1558 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844937 -3.3833983 -3.3816494 -3.3805637 -3.3762976 -3.3760632 -2.0033356 -2.0033279 -2.0031976 -2.0031739 -2.0030256 -2.0030004 -2.0023074 -2.0022929 -2.0021660 -2.0021022 -1.4551359 -0.4270711 -0.3732365 -0.3656687 -0.2243879 -0.2109090 0.2128576 0.2465749 0.3169943 0.3292427 0.3372323 0.3549926 0.4001859 0.4200546 0.4432860 0.4547375 0.4572597 0.4652462 0.5553983 0.5917551 0.6234171 0.6367562 0.7663262 0.8525456 0.8800488 0.9048778 0.9532353 0.9997374 1.0107340 1.0561108 1.0907183 1.1454707 1.1617579 1.1858714 1.2067800 1.2150834 1.2208229 1.2761062 1.2904684 1.3095485 1.3494097 1.3957918 1.4238421 1.4729879 1.5174969 1.6333591 1.6514468 1.7084081 1.7541872 1.7901674 1.8161379 1.8355703 1.9212208 1.9824203 1.9944367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.44000 0.78000 1559 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845283 -3.3837331 -3.3813214 -3.3805338 -3.3762643 -3.3760942 -2.0033476 -2.0033294 -2.0031956 -2.0031667 -2.0030101 -2.0029906 -2.0023041 -2.0022744 -2.0021598 -2.0020969 -1.4547557 -0.4270118 -0.3718972 -0.3686049 -0.2215188 -0.2108949 0.2105978 0.2395932 0.3206484 0.3307443 0.3395874 0.3557179 0.4009293 0.4159256 0.4392272 0.4549270 0.4556070 0.4659887 0.5506193 0.5856822 0.6203603 0.6271168 0.7686736 0.8525238 0.8808836 0.8972719 0.9610816 1.0126151 1.0219916 1.0630430 1.1030067 1.1545021 1.1598693 1.1878574 1.2057613 1.2170562 1.2219389 1.2767798 1.2884013 1.3107392 1.3602964 1.3800246 1.4395963 1.4950637 1.5270388 1.6283883 1.6521253 1.6996662 1.7296751 1.7760183 1.8195686 1.8381562 1.9236393 1.9829771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2068.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.076 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.46000 0.78000 1560 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845615 -3.3840511 -3.3810103 -3.3805054 -3.3762327 -3.3761236 -2.0033497 -2.0033193 -2.0031855 -2.0031672 -2.0029848 -2.0029654 -2.0022949 -2.0022717 -2.0021561 -2.0020744 -1.4543965 -0.4263911 -0.3717628 -0.3707866 -0.2194758 -0.2102539 0.2094444 0.2330978 0.3236779 0.3309285 0.3417543 0.3572973 0.4009019 0.4123903 0.4353355 0.4529820 0.4573806 0.4667979 0.5449147 0.5780460 0.6165070 0.6185576 0.7726635 0.8526312 0.8846705 0.8928932 0.9650272 1.0203914 1.0424575 1.0708127 1.1156677 1.1455046 1.1679723 1.1855575 1.2065714 1.2160744 1.2246539 1.2791266 1.2859945 1.3123873 1.3605737 1.3744479 1.4607145 1.5208645 1.5350542 1.6185265 1.6608457 1.6878449 1.7074541 1.7609387 1.8208031 1.8457031 1.9214820 1.9838952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.48000 0.78000 1561 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845926 -3.3843493 -3.3807207 -3.3804796 -3.3762033 -3.3761513 -2.0033742 -2.0033201 -2.0031855 -2.0031683 -2.0029861 -2.0029634 -2.0022961 -2.0022938 -2.0021571 -2.0020736 -1.4540637 -0.4252371 -0.3750678 -0.3699456 -0.2181474 -0.2091434 0.2093923 0.2272186 0.3260680 0.3299741 0.3435761 0.3594556 0.4002907 0.4095597 0.4317270 0.4513985 0.4598901 0.4676068 0.5387742 0.5689566 0.6098187 0.6130809 0.7784741 0.8539610 0.8839824 0.8983589 0.9658882 1.0289208 1.0627864 1.0791626 1.1275019 1.1340544 1.1681852 1.1845983 1.2072921 1.2139164 1.2271826 1.2831987 1.2845374 1.3149362 1.3415370 1.3903329 1.4825725 1.5364289 1.5516339 1.6101635 1.6617788 1.6820529 1.6911610 1.7488228 1.8188472 1.8558994 1.9133456 1.9838626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 649.304 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.50000 0.78000 1562 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846215 -3.3846207 -3.3804566 -3.3804557 -3.3761767 -3.3761767 -2.0033900 -2.0033239 -2.0031854 -2.0031675 -2.0029478 -2.0029341 -2.0022980 -2.0022822 -2.0021440 -2.0020711 -1.4537619 -0.4235862 -0.3785308 -0.3693153 -0.2172924 -0.2078400 0.2103526 0.2220410 0.3277822 0.3283212 0.3449107 0.3618076 0.3993509 0.4075073 0.4284699 0.4502945 0.4627387 0.4684087 0.5326381 0.5589749 0.6034696 0.6074468 0.7861196 0.8568020 0.8820549 0.9096160 0.9651369 1.0356973 1.0800894 1.0882723 1.1239280 1.1361805 1.1615400 1.1895840 1.2077293 1.2121681 1.2272478 1.2846130 1.2895092 1.3172597 1.3260133 1.4069839 1.5017678 1.5403360 1.5722404 1.6080875 1.6498228 1.6759916 1.6956214 1.7410875 1.8164813 1.8662640 1.9009499 1.9760666 1.9879775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 732.254 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.184 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.52000 0.78000 1563 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846455 -3.3804346 -3.3802217 -3.3761986 -3.3761519 -2.0033622 -2.0033149 -2.0031752 -2.0031583 -2.0029569 -2.0029256 -2.0023082 -2.0022871 -2.0021523 -2.0020622 -1.4534954 -0.4214851 -0.3821165 -0.3688736 -0.2167145 -0.2065646 0.2121341 0.2176358 0.3263539 0.3287583 0.3457795 0.3640109 0.3983220 0.4062540 0.4255797 0.4497793 0.4653020 0.4694109 0.5268648 0.5489205 0.5975782 0.6016255 0.7951770 0.8607340 0.8821859 0.9227513 0.9638912 1.0376400 1.0886677 1.0966701 1.1203809 1.1390478 1.1606855 1.1949476 1.2083480 1.2100918 1.2240739 1.2862887 1.2949435 1.3087353 1.3281919 1.4221129 1.5137763 1.5420618 1.5771018 1.6163556 1.6475265 1.6675951 1.7088926 1.7390103 1.8147820 1.8748163 1.8866806 1.9601768 1.9734807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 777.147 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.54000 0.78000 1564 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850697 -3.3846676 -3.3804164 -3.3800204 -3.3762178 -3.3761314 -2.0033581 -2.0033172 -2.0031739 -2.0031597 -2.0029539 -2.0029349 -2.0023187 -2.0023037 -2.0021533 -2.0020692 -1.4532677 -0.4189900 -0.3857915 -0.3685847 -0.2163152 -0.2054284 0.2135204 0.2149800 0.3243530 0.3289704 0.3463267 0.3658511 0.3973580 0.4057398 0.4230291 0.4499456 0.4666091 0.4711458 0.5217054 0.5396070 0.5909968 0.5971149 0.8047159 0.8653945 0.8849091 0.9361168 0.9630590 1.0328392 1.0857313 1.1020345 1.1252078 1.1439986 1.1637831 1.1986416 1.2074558 1.2085011 1.2186444 1.2843931 1.2922194 1.3121506 1.3375240 1.4327787 1.5157664 1.5425038 1.5722140 1.6255424 1.6496929 1.6764778 1.7197042 1.7443724 1.8142758 1.8724479 1.8799124 1.9420835 1.9580507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.56000 0.78000 1565 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852402 -3.3846855 -3.3804016 -3.3798563 -3.3762339 -3.3761148 -2.0033823 -2.0033251 -2.0031756 -2.0031655 -2.0029614 -2.0029317 -2.0023331 -2.0023023 -2.0021576 -2.0020627 -1.4530819 -0.4161706 -0.3895123 -0.3684101 -0.2160490 -0.2044789 0.2109001 0.2173532 0.3225218 0.3285230 0.3467079 0.3672297 0.3965478 0.4058514 0.4207982 0.4508782 0.4665236 0.4733264 0.5173134 0.5317375 0.5841492 0.5940175 0.8133868 0.8712595 0.8896672 0.9470467 0.9641634 1.0226573 1.0773521 1.1071326 1.1307334 1.1528186 1.1661738 1.1992768 1.2046689 1.2102605 1.2131925 1.2742149 1.2938470 1.3226086 1.3505432 1.4362904 1.5096324 1.5414909 1.5671549 1.6309764 1.6559343 1.6936925 1.7321667 1.7550122 1.8147104 1.8603854 1.8781018 1.9280649 1.9430986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.58000 0.78000 1566 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853710 -3.3846991 -3.3803903 -3.3797303 -3.3762459 -3.3761022 -2.0034012 -2.0033316 -2.0031797 -2.0031630 -2.0029638 -2.0029300 -2.0023737 -2.0022967 -2.0021719 -2.0020678 -1.4529404 -0.4131227 -0.3932090 -0.3683146 -0.2158868 -0.2037407 0.2087607 0.2198653 0.3210167 0.3276832 0.3470007 0.3681512 0.3959261 0.4063866 0.4189000 0.4526003 0.4654568 0.4751854 0.5137954 0.5258522 0.5780954 0.5918816 0.8199410 0.8790023 0.8950584 0.9517382 0.9690940 1.0105752 1.0703156 1.1113992 1.1329312 1.1569257 1.1721073 1.1998446 1.2013681 1.2089729 1.2126845 1.2646661 1.2960447 1.3338696 1.3662491 1.4323526 1.4983330 1.5400128 1.5648704 1.6321012 1.6708217 1.7031874 1.7518779 1.7662749 1.8146460 1.8513769 1.8694473 1.9196652 1.9315246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.60000 0.78000 1567 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854589 -3.3847087 -3.3803827 -3.3796457 -3.3762543 -3.3760933 -2.0034003 -2.0033379 -2.0031815 -2.0031625 -2.0029773 -2.0029386 -2.0023912 -2.0022908 -2.0021794 -2.0020741 -1.4528451 -0.4100275 -0.3967231 -0.3682683 -0.2158001 -0.2032336 0.2073402 0.2218539 0.3199502 0.3268166 0.3472146 0.3686950 0.3955032 0.4070707 0.4174279 0.4550253 0.4635292 0.4763998 0.5112833 0.5221450 0.5735828 0.5905132 0.8239444 0.8878626 0.8994643 0.9517339 0.9740532 1.0004507 1.0673174 1.1142592 1.1286331 1.1608671 1.1793060 1.1956065 1.2033059 1.2070367 1.2141774 1.2569181 1.2976251 1.3448930 1.3821585 1.4241454 1.4849547 1.5388757 1.5648259 1.6330981 1.6865678 1.7065500 1.7728566 1.7762922 1.8113180 1.8441539 1.8623983 1.9109375 1.9274322 1.9915190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.62000 0.78000 1568 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855034 -3.3847131 -3.3803788 -3.3796017 -3.3762578 -3.3760888 -2.0033776 -2.0033284 -2.0031696 -2.0031549 -2.0029756 -2.0029404 -2.0023921 -2.0022798 -2.0021796 -2.0020721 -1.4527971 -0.4074808 -0.3994746 -0.3682506 -0.2157641 -0.2029750 0.2066344 0.2229538 0.3193988 0.3262771 0.3473290 0.3689437 0.3952945 0.4075597 0.4165798 0.4579227 0.4609038 0.4769804 0.5099705 0.5204258 0.5711701 0.5898452 0.8257462 0.8948186 0.9014719 0.9504141 0.9758118 0.9952693 1.0675762 1.1150480 1.1237234 1.1653614 1.1839589 1.1910368 1.2048548 1.2085505 1.2139808 1.2524343 1.2984715 1.3526114 1.3934875 1.4172990 1.4747475 1.5382772 1.5654167 1.6339808 1.6973207 1.7069962 1.7822764 1.7893596 1.8036977 1.8389615 1.8628054 1.9029957 1.9277013 1.9807089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.06000 0.80000 1569 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848837 -3.3842690 -3.3807310 -3.3801226 -3.3766377 -3.3757431 -2.0032621 -2.0032139 -2.0031741 -2.0031647 -2.0031602 -2.0030680 -2.0023062 -2.0022841 -2.0021830 -2.0021251 -1.4592327 -0.3961607 -0.3875065 -0.3587018 -0.2801250 -0.1878147 0.2245130 0.2843648 0.3081733 0.3137522 0.3393036 0.3645514 0.3740244 0.4536565 0.4617469 0.4848247 0.4871128 0.4933455 0.5685898 0.5972152 0.6744285 0.6927779 0.7390978 0.8389856 0.8627363 0.9111791 0.9544338 0.9713443 0.9782203 1.0267925 1.0578800 1.0886820 1.1226025 1.1352241 1.1618140 1.1820931 1.2085969 1.2390005 1.2736147 1.2829801 1.2990761 1.3373715 1.3805602 1.5050732 1.5786397 1.6104714 1.6560661 1.6941920 1.6996155 1.7268615 1.7753100 1.8708687 1.9152490 1.9471012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.08000 0.80000 1570 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849906 -3.3842576 -3.3807401 -3.3800147 -3.3766486 -3.3757332 -2.0032326 -2.0032151 -2.0031748 -2.0031652 -2.0031411 -2.0030714 -2.0023100 -2.0022707 -2.0021865 -2.0021254 -1.4593732 -0.3967397 -0.3832367 -0.3612321 -0.2824812 -0.1866154 0.2219700 0.2857429 0.3074789 0.3148623 0.3404505 0.3627156 0.3770295 0.4548933 0.4608057 0.4863585 0.4888716 0.4962685 0.5629359 0.6052703 0.6654273 0.6954907 0.7427995 0.8370281 0.8629068 0.9144693 0.9478050 0.9642013 0.9723526 1.0269445 1.0648165 1.0931172 1.1248946 1.1454513 1.1564093 1.1864927 1.2022917 1.2322874 1.2736733 1.2816535 1.2997426 1.3335466 1.4002308 1.4916167 1.5611348 1.6088962 1.6482039 1.6966609 1.7004686 1.7187283 1.7788891 1.8665668 1.9283052 1.9534151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.10000 0.80000 1571 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850549 -3.3842501 -3.3807457 -3.3799495 -3.3766551 -3.3757267 -2.0032280 -2.0032148 -2.0031782 -2.0031637 -2.0031390 -2.0030573 -2.0023014 -2.0022817 -2.0021696 -2.0021290 -1.4594586 -0.3971712 -0.3795977 -0.3637308 -0.2839149 -0.1858759 0.2203864 0.2864958 0.3070614 0.3156942 0.3410547 0.3615189 0.3790490 0.4559380 0.4600036 0.4872967 0.4900730 0.4982079 0.5590006 0.6122745 0.6573347 0.6972958 0.7461024 0.8331216 0.8663259 0.9188352 0.9411842 0.9533670 0.9734473 1.0263658 1.0755395 1.0926243 1.1243509 1.1421356 1.1687996 1.1872489 1.1951507 1.2282172 1.2745984 1.2800526 1.3000084 1.3310698 1.4194171 1.4798202 1.5468650 1.6082924 1.6417879 1.6954593 1.7035105 1.7132005 1.7835648 1.8653254 1.9339874 1.9586491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1077.639 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.88000 0.12000 0.80000 1572 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850767 -3.3842482 -3.3807488 -3.3799288 -3.3766577 -3.3757248 -2.0032470 -2.0032221 -2.0031801 -2.0031712 -2.0031449 -2.0030739 -2.0023144 -2.0022887 -2.0021744 -2.0021361 -1.4594872 -0.3973235 -0.3779938 -0.3649451 -0.2843959 -0.1856263 0.2198483 0.2867296 0.3069217 0.3159990 0.3412462 0.3610925 0.3797543 0.4563991 0.4596314 0.4875998 0.4904974 0.4988954 0.5575778 0.6153833 0.6537852 0.6979287 0.7474100 0.8313555 0.8681424 0.9212850 0.9383719 0.9487366 0.9738744 1.0260632 1.0850143 1.0870121 1.1235954 1.1398458 1.1809494 1.1853765 1.1875968 1.2267191 1.2749450 1.2789235 1.2997927 1.3301215 1.4285589 1.4739070 1.5410693 1.6078679 1.6391831 1.6948088 1.7058528 1.7097058 1.7855150 1.8652024 1.9342723 1.9616140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.607 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.24000 0.80000 1573 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843524 -3.3843072 -3.3807044 -3.3806597 -3.3765823 -3.3757958 -2.0032985 -2.0032403 -2.0031907 -2.0031764 -2.0031641 -2.0030886 -2.0023452 -2.0023032 -2.0021992 -2.0021378 -1.4585098 -0.4031797 -0.3904388 -0.3544135 -0.2683097 -0.1936011 0.2354708 0.2763450 0.3113946 0.3120145 0.3296679 0.3646972 0.3727648 0.4500140 0.4640883 0.4773084 0.4800578 0.4812430 0.5761473 0.5876488 0.6814381 0.6819725 0.7454812 0.8348455 0.8730820 0.9198288 0.9542960 0.9676400 1.0214769 1.0280753 1.0487952 1.0849996 1.0988427 1.1238696 1.1446905 1.1863336 1.2398497 1.2583443 1.2779669 1.2804795 1.2953535 1.3316108 1.3731266 1.5325519 1.6144297 1.6170562 1.6673936 1.6803704 1.7073733 1.7667065 1.7957639 1.8689103 1.9078773 1.9086592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 802.339 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.833 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.26000 0.80000 1574 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843593 -3.3840745 -3.3809394 -3.3806578 -3.3765560 -3.3758206 -2.0033181 -2.0032581 -2.0031933 -2.0031777 -2.0031666 -2.0030897 -2.0023488 -2.0023084 -2.0021933 -2.0021418 -1.4581826 -0.4074383 -0.3886516 -0.3542758 -0.2632083 -0.1960002 0.2383162 0.2738216 0.3115045 0.3129438 0.3247846 0.3630041 0.3760126 0.4486778 0.4641191 0.4741229 0.4763502 0.4780418 0.5712204 0.5925863 0.6749859 0.6787014 0.7533818 0.8380388 0.8727220 0.9227838 0.9562457 0.9615967 1.0207304 1.0414959 1.0431074 1.0908162 1.1002460 1.1157134 1.1426519 1.1912805 1.2508014 1.2623323 1.2767349 1.2809756 1.2969236 1.3279178 1.3852986 1.5300265 1.5951057 1.6251378 1.6769017 1.6881924 1.7167451 1.7751363 1.8094233 1.8604560 1.8971717 1.9224662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1302.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.28000 0.80000 1575 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843881 -3.3837949 -3.3812199 -3.3806340 -3.3765277 -3.3758470 -2.0033212 -2.0032653 -2.0031932 -2.0031777 -2.0031584 -2.0030773 -2.0023431 -2.0022833 -2.0021872 -2.0021291 -1.4578211 -0.4114239 -0.3866210 -0.3547210 -0.2577807 -0.1984806 0.2390048 0.2729729 0.3093404 0.3141483 0.3219950 0.3618715 0.3794389 0.4469363 0.4633554 0.4707819 0.4725069 0.4754350 0.5675376 0.5961771 0.6669309 0.6754059 0.7606816 0.8441266 0.8726846 0.9201572 0.9488752 0.9682674 1.0163751 1.0440613 1.0503694 1.0849804 1.0991992 1.1282933 1.1462275 1.1957813 1.2567973 1.2660131 1.2758084 1.2840727 1.3012862 1.3268349 1.3997346 1.5222119 1.5680327 1.6328998 1.6859015 1.6986743 1.7306807 1.7795631 1.8216430 1.8574900 1.8922259 1.9313112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1584.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 792.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.30000 0.80000 1576 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844196 -3.3834910 -3.3815261 -3.3806075 -3.3764970 -3.3758755 -2.0033218 -2.0032725 -2.0031931 -2.0031676 -2.0031476 -2.0030620 -2.0023229 -2.0022874 -2.0021735 -2.0021262 -1.4574316 -0.4150165 -0.3844556 -0.3556827 -0.2521848 -0.2009448 0.2369561 0.2739121 0.3044272 0.3157810 0.3225548 0.3609970 0.3829449 0.4444733 0.4616307 0.4674021 0.4695240 0.4728526 0.5650605 0.5982840 0.6582378 0.6720903 0.7660173 0.8508235 0.8756585 0.9141644 0.9403659 0.9765352 1.0121865 1.0439682 1.0556173 1.0741797 1.1121055 1.1432378 1.1546990 1.1998467 1.2533790 1.2713774 1.2794113 1.2863790 1.3092103 1.3283085 1.4152785 1.5107518 1.5395323 1.6364206 1.6908515 1.7141457 1.7410987 1.7833674 1.8330810 1.8561623 1.8967518 1.9319250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1486.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.32000 0.80000 1577 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844539 -3.3831701 -3.3818510 -3.3805781 -3.3764640 -3.3759059 -2.0033192 -2.0032747 -2.0031935 -2.0031615 -2.0031268 -2.0030377 -2.0023132 -2.0022857 -2.0021529 -2.0021217 -1.4570206 -0.4181446 -0.3822344 -0.3570950 -0.2465716 -0.2032959 0.2328708 0.2745352 0.3002712 0.3178542 0.3246827 0.3601508 0.3864437 0.4410971 0.4591403 0.4641509 0.4674297 0.4702808 0.5635864 0.5989170 0.6496065 0.6684473 0.7689637 0.8543625 0.8844165 0.9069795 0.9346522 0.9790399 1.0095269 1.0383684 1.0598793 1.0780844 1.1278986 1.1519029 1.1704312 1.2033910 1.2464510 1.2750135 1.2852151 1.2885738 1.3187053 1.3336928 1.4312131 1.4970315 1.5114570 1.6369588 1.6922891 1.7322926 1.7401967 1.7919678 1.8461714 1.8537184 1.9072414 1.9255855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.34000 0.80000 1578 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844899 -3.3828355 -3.3821910 -3.3805485 -3.3764303 -3.3759380 -2.0033255 -2.0032946 -2.0032018 -2.0031713 -2.0031149 -2.0030359 -2.0023149 -2.0022928 -2.0021651 -2.0021266 -1.4565951 -0.4207602 -0.3800278 -0.3588965 -0.2410825 -0.2054440 0.2278436 0.2717768 0.3000696 0.3203005 0.3274230 0.3592123 0.3898113 0.4369052 0.4561280 0.4611815 0.4657132 0.4679928 0.5626869 0.5981988 0.6416045 0.6639796 0.7698634 0.8545145 0.8945019 0.9032987 0.9316018 0.9752513 1.0069422 1.0365384 1.0640458 1.0919198 1.1432933 1.1584879 1.1869734 1.2064355 1.2377950 1.2773427 1.2886040 1.2931635 1.3260944 1.3453024 1.4459761 1.4827968 1.4854063 1.6362736 1.6906864 1.7310386 1.7503203 1.8025364 1.8451849 1.8661063 1.9037332 1.9269866 1.9934932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.36000 0.80000 1579 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845260 -3.3825388 -3.3824929 -3.3805179 -3.3763955 -3.3759702 -2.0033185 -2.0033008 -2.0031995 -2.0031688 -2.0030803 -2.0030183 -2.0023150 -2.0022917 -2.0021577 -2.0021166 -1.4561620 -0.4228301 -0.3779006 -0.3610326 -0.2358475 -0.2073077 0.2226829 0.2656373 0.3034903 0.3230385 0.3304360 0.3581841 0.3929117 0.4322285 0.4526532 0.4586997 0.4634691 0.4667857 0.5617333 0.5963089 0.6347172 0.6581327 0.7696088 0.8533632 0.8906894 0.9147960 0.9291089 0.9725111 1.0042433 1.0401345 1.0702304 1.1094556 1.1563109 1.1654658 1.2006797 1.2100178 1.2290014 1.2788040 1.2899415 1.3000855 1.3326377 1.3617831 1.4521503 1.4640794 1.4758051 1.6358690 1.6847971 1.7214418 1.7664560 1.8084797 1.8404594 1.8692012 1.8969022 1.9389729 1.9896126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.38000 0.80000 1580 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845633 -3.3828901 -3.3821479 -3.3804872 -3.3763605 -3.3760027 -2.0033196 -2.0033094 -2.0031942 -2.0031731 -2.0030643 -2.0030172 -2.0023096 -2.0022973 -2.0021572 -2.0021114 -1.4557283 -0.4243355 -0.3759116 -0.3634556 -0.2309864 -0.2088197 0.2179030 0.2580630 0.3083029 0.3259309 0.3335108 0.3571943 0.3955648 0.4273968 0.4487624 0.4568868 0.4607248 0.4665602 0.5600323 0.5933924 0.6292582 0.6505448 0.7692761 0.8522346 0.8854185 0.9152840 0.9361086 0.9772467 1.0030102 1.0464579 1.0784243 1.1278636 1.1644978 1.1736425 1.2089046 1.2150692 1.2200014 1.2796357 1.2906815 1.3064685 1.3397439 1.3794578 1.4374633 1.4551148 1.4848082 1.6365459 1.6738194 1.7150347 1.7782679 1.8049236 1.8403982 1.8462823 1.9094185 1.9534191 1.9860039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.40000 0.80000 1581 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846001 -3.3832388 -3.3818063 -3.3804567 -3.3763258 -3.3760352 -2.0033245 -2.0033160 -2.0031944 -2.0031735 -2.0030436 -2.0030127 -2.0023103 -2.0022945 -2.0021556 -2.0021055 -1.4553009 -0.4252675 -0.3741095 -0.3661237 -0.2266081 -0.2099256 0.2138430 0.2501911 0.3132009 0.3287177 0.3364480 0.3565271 0.3975959 0.4226838 0.4446075 0.4559234 0.4579236 0.4668217 0.5570697 0.5894927 0.6251879 0.6413146 0.7697241 0.8515600 0.8820863 0.9059429 0.9485963 0.9877286 1.0059780 1.0542538 1.0882570 1.1452905 1.1679215 1.1814990 1.2109117 1.2137428 1.2203987 1.2802040 1.2906987 1.3106837 1.3478615 1.3930657 1.4226229 1.4581668 1.4972684 1.6381698 1.6607224 1.7111286 1.7760416 1.7997573 1.8243249 1.8432462 1.9196358 1.9684897 1.9845807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.42000 0.80000 1582 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846351 -3.3835790 -3.3814721 -3.3804269 -3.3762919 -3.3760664 -2.0033295 -2.0033170 -2.0031869 -2.0031665 -2.0030024 -2.0029911 -2.0022976 -2.0022790 -2.0021591 -2.0020858 -1.4548864 -0.4256286 -0.3725320 -0.3689992 -0.2228152 -0.2105789 0.2107265 0.2425272 0.3176379 0.3309191 0.3390892 0.3566017 0.3988763 0.4183049 0.4403776 0.4552558 0.4559401 0.4673444 0.5527413 0.5845218 0.6219377 0.6310936 0.7714506 0.8513240 0.8818284 0.8967931 0.9566903 0.9991873 1.0170693 1.0629843 1.0993770 1.1594260 1.1673443 1.1867817 1.2067218 1.2158747 1.2230306 1.2810881 1.2893234 1.3124393 1.3580363 1.3866229 1.4281745 1.4736140 1.5087380 1.6358406 1.6537272 1.7076252 1.7561857 1.7878931 1.8229489 1.8433202 1.9261107 1.9727039 1.9962509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.44000 0.80000 1583 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846695 -3.3839073 -3.3811523 -3.3803984 -3.3762600 -3.3760969 -2.0033520 -2.0033211 -2.0031870 -2.0031691 -2.0029906 -2.0029824 -2.0022963 -2.0022855 -2.0021569 -2.0020833 -1.4544912 -0.4254319 -0.3720914 -0.3711599 -0.2197128 -0.2107315 0.2086871 0.2353262 0.3214183 0.3319573 0.3414060 0.3577215 0.3993744 0.4144122 0.4362602 0.4528219 0.4569468 0.4679907 0.5473111 0.5782449 0.6183962 0.6210721 0.7747320 0.8517960 0.8840869 0.8906534 0.9594401 1.0108671 1.0347582 1.0721850 1.1112450 1.1578331 1.1728952 1.1880282 1.2054062 1.2161341 1.2242665 1.2828640 1.2869180 1.3138542 1.3681453 1.3709551 1.4470998 1.4970088 1.5184814 1.6249294 1.6587536 1.7027107 1.7308832 1.7711150 1.8285166 1.8443616 1.9267933 1.9748753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.46000 0.80000 1584 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842162 -3.3808511 -3.3803712 -3.3762294 -3.3761255 -2.0033587 -2.0033205 -2.0031848 -2.0031690 -2.0029834 -2.0029607 -2.0022950 -2.0022881 -2.0021537 -2.0020730 -1.4541210 -0.4246994 -0.3752799 -0.3700905 -0.2173974 -0.2103377 0.2077763 0.2287395 0.3244776 0.3316363 0.3434251 0.3598024 0.3992056 0.4111549 0.4323993 0.4507359 0.4588351 0.4686661 0.5412148 0.5704595 0.6112257 0.6147969 0.7797972 0.8535052 0.8821081 0.8943694 0.9590179 1.0228391 1.0548264 1.0815425 1.1231005 1.1473112 1.1759871 1.1879608 1.2063679 1.2143497 1.2265309 1.2848750 1.2865166 1.3161472 1.3486516 1.3862556 1.4687313 1.5208173 1.5298793 1.6135830 1.6683251 1.6936375 1.7079541 1.7565552 1.8277448 1.8517135 1.9194404 1.9808987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.48000 0.80000 1585 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845023 -3.3805741 -3.3803460 -3.3762008 -3.3761519 -2.0033858 -2.0033229 -2.0031770 -2.0031633 -2.0029585 -2.0029376 -2.0023046 -2.0022895 -2.0021469 -2.0020694 -1.4537813 -0.4234634 -0.3786147 -0.3692379 -0.2158676 -0.2094425 0.2079594 0.2228608 0.3267165 0.3303505 0.3450608 0.3624153 0.3985775 0.4086274 0.4288862 0.4490957 0.4613408 0.4693107 0.5348767 0.5612649 0.6037009 0.6092322 0.7867341 0.8564836 0.8795387 0.9039061 0.9574253 1.0331703 1.0749880 1.0907811 1.1326620 1.1358521 1.1693862 1.1923478 1.2074585 1.2123085 1.2272352 1.2847453 1.2920141 1.3192993 1.3312970 1.4028832 1.4896754 1.5291239 1.5556779 1.6051367 1.6708719 1.6848987 1.6941703 1.7462718 1.8239545 1.8618257 1.9065955 1.9841014 1.9977676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 861.913 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.383 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.50000 0.80000 1586 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847590 -3.3847586 -3.3803244 -3.3803236 -3.3761760 -3.3761750 -2.0033941 -2.0033268 -2.0031758 -2.0031625 -2.0029434 -2.0029306 -2.0023051 -2.0022870 -2.0021445 -2.0020669 -1.4534769 -0.4217638 -0.3820537 -0.3685982 -0.2149336 -0.2082659 0.2091072 0.2177629 0.3274629 0.3291817 0.3462669 0.3650876 0.3977378 0.4069161 0.4257581 0.4480361 0.4641182 0.4698851 0.5286446 0.5512507 0.5976610 0.6027489 0.7952145 0.8601597 0.8796568 0.9156993 0.9558098 1.0394874 1.0922029 1.0995442 1.1248472 1.1373662 1.1648845 1.1967252 1.2082300 1.2106106 1.2252420 1.2860022 1.2970383 1.3136365 1.3289977 1.4190009 1.5061814 1.5332865 1.5778171 1.6050452 1.6563279 1.6808901 1.6980581 1.7415244 1.8202930 1.8710605 1.8916372 1.9763512 1.9841740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 639.314 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.52000 0.80000 1587 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849840 -3.3847823 -3.3803038 -3.3801061 -3.3761965 -3.3761526 -2.0033739 -2.0033259 -2.0031691 -2.0031557 -2.0029567 -2.0029301 -2.0023329 -2.0023107 -2.0021613 -2.0020711 -1.4532120 -0.4196503 -0.3855702 -0.3681411 -0.2143592 -0.2070637 0.2108915 0.2135969 0.3258530 0.3293111 0.3471336 0.3674564 0.3968763 0.4060347 0.4230074 0.4476904 0.4665777 0.4705910 0.5227851 0.5412834 0.5923611 0.5963325 0.8043496 0.8642594 0.8828461 0.9284259 0.9550855 1.0393249 1.0968870 1.1075374 1.1238470 1.1371930 1.1668751 1.1993226 1.2078479 1.2103248 1.2207531 1.2868561 1.2925618 1.3143510 1.3378414 1.4322924 1.5145590 1.5360554 1.5809839 1.6210615 1.6487800 1.6748063 1.7095952 1.7429921 1.8176139 1.8729348 1.8815668 1.9603647 1.9703854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.54000 0.80000 1588 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848022 -3.3802876 -3.3799230 -3.3762138 -3.3761337 -2.0033632 -2.0033270 -2.0031741 -2.0031578 -2.0029536 -2.0029351 -2.0023499 -2.0023097 -2.0021642 -2.0020656 -1.4529903 -0.4171817 -0.3891320 -0.3678314 -0.2140005 -0.2059842 0.2096832 0.2137093 0.3239215 0.3290089 0.3478132 0.3693106 0.3961071 0.4059189 0.4206113 0.4481961 0.4676300 0.4720854 0.5174682 0.5322324 0.5863693 0.5918016 0.8127412 0.8698056 0.8881346 0.9396711 0.9569904 1.0320387 1.0882748 1.1139778 1.1297439 1.1436583 1.1691820 1.1997778 1.2053030 1.2117694 1.2160785 1.2774356 1.2931499 1.3242046 1.3506997 1.4401009 1.5148520 1.5361242 1.5769124 1.6323602 1.6531746 1.6799203 1.7208130 1.7506559 1.8161301 1.8610427 1.8831032 1.9435355 1.9556496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.56000 0.80000 1589 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853241 -3.3848178 -3.3802746 -3.3797784 -3.3762279 -3.3761191 -2.0033988 -2.0033276 -2.0031754 -2.0031601 -2.0029594 -2.0029307 -2.0023694 -2.0023169 -2.0021688 -2.0020714 -1.4528148 -0.4144317 -0.3926944 -0.3676342 -0.2137854 -0.2050963 0.2070423 0.2161694 0.3222323 0.3281266 0.3483891 0.3705841 0.3954888 0.4063946 0.4185526 0.4496613 0.4670443 0.4741365 0.5128244 0.5248463 0.5802551 0.5890426 0.8190613 0.8779860 0.8939466 0.9454446 0.9642336 1.0201086 1.0776033 1.1186472 1.1329256 1.1534234 1.1712760 1.1999989 1.2022821 1.2119814 1.2137341 1.2667035 1.2956701 1.3356131 1.3667981 1.4407795 1.5090397 1.5331281 1.5735507 1.6342018 1.6652547 1.6918911 1.7361939 1.7616358 1.8151862 1.8504900 1.8796464 1.9307242 1.9411325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.58000 0.80000 1590 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854335 -3.3848297 -3.3802650 -3.3796720 -3.3762378 -3.3761084 -2.0033993 -2.0033274 -2.0031714 -2.0031603 -2.0029600 -2.0029267 -2.0023869 -2.0023007 -2.0021742 -2.0020686 -1.4526877 -0.4115104 -0.3961739 -0.3675182 -0.2136691 -0.2044360 0.2051297 0.2183957 0.3209586 0.3270105 0.3488554 0.3713543 0.3950380 0.4071715 0.4168699 0.4520889 0.4652735 0.4758871 0.5091123 0.5195990 0.5752573 0.5872863 0.8229238 0.8883511 0.8989575 0.9470142 0.9731841 1.0076664 1.0691703 1.1206051 1.1326876 1.1599082 1.1774716 1.1985298 1.2013944 1.2095032 1.2150035 1.2577625 1.2976154 1.3472771 1.3843982 1.4355292 1.4981609 1.5299251 1.5724921 1.6344628 1.6795442 1.6991160 1.7574807 1.7729479 1.8132764 1.8435762 1.8714621 1.9206589 1.9296312 1.9945997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 899.899 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.36000 0.60000 0.80000 1591 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855003 -3.3848367 -3.3802590 -3.3796079 -3.3762439 -3.3761019 -2.0033839 -2.0033272 -2.0031704 -2.0031552 -2.0029714 -2.0029391 -2.0023906 -2.0022861 -2.0021777 -2.0020718 -1.4526108 -0.4086833 -0.3993266 -0.3674589 -0.2136161 -0.2040287 0.2039842 0.2199378 0.3201817 0.3260952 0.3491626 0.3717463 0.3947685 0.4079007 0.4156889 0.4552976 0.4624937 0.4769663 0.5067324 0.5165373 0.5720182 0.5862829 0.8248407 0.8981265 0.9023334 0.9467583 0.9782446 0.9993442 1.0644514 1.1185587 1.1317731 1.1657448 1.1834821 1.1951606 1.2033156 1.2076786 1.2151336 1.2514974 1.2988562 1.3572680 1.4000456 1.4283767 1.4858556 1.5278898 1.5728685 1.6349659 1.6912067 1.7018940 1.7781227 1.7823145 1.8086566 1.8391800 1.8651286 1.9099900 1.9232650 1.9836520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.62000 0.80000 1592 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855221 -3.3848388 -3.3802574 -3.3795857 -3.3762458 -3.3760996 -2.0033773 -2.0033325 -2.0031657 -2.0031541 -2.0029617 -2.0029366 -2.0023936 -2.0022779 -2.0021753 -2.0020714 -1.4525851 -0.4071174 -0.4009992 -0.3674408 -0.2136011 -0.2038906 0.2036038 0.2204896 0.3199236 0.3257435 0.3492699 0.3718673 0.3946800 0.4082128 0.4152407 0.4584596 0.4594810 0.4773276 0.5059284 0.5155369 0.5709012 0.5859583 0.8254064 0.9021757 0.9038545 0.9461104 0.9790395 0.9971293 1.0631810 1.1166850 1.1317651 1.1686623 1.1850127 1.1944155 1.2044100 1.2072291 1.2147990 1.2492762 1.2992164 1.3614510 1.4069528 1.4250500 1.4798077 1.5272509 1.5731952 1.6352473 1.6958403 1.7025362 1.7845972 1.7912721 1.8030641 1.8374594 1.8637929 1.9045675 1.9211404 1.9802486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.06000 0.82000 1593 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849297 -3.3843770 -3.3806197 -3.3800733 -3.3766555 -3.3757267 -2.0032413 -2.0032081 -2.0031675 -2.0031635 -2.0031428 -2.0030804 -2.0022879 -2.0022682 -2.0021809 -2.0021268 -1.4595011 -0.3969727 -0.3833624 -0.3591361 -0.2849507 -0.1858990 0.2201172 0.2879794 0.3067604 0.3136164 0.3449272 0.3622229 0.3756943 0.4548158 0.4606186 0.4870430 0.4906004 0.4969346 0.5642679 0.6033036 0.6746344 0.6980055 0.7365051 0.8386052 0.8610707 0.9085405 0.9521144 0.9614250 0.9738355 1.0280530 1.0614834 1.0870629 1.1318673 1.1400730 1.1575450 1.1821589 1.2027799 1.2315268 1.2709531 1.2801454 1.3012656 1.3357313 1.3868565 1.5042669 1.5737290 1.6061180 1.6440725 1.6791057 1.6971915 1.7119701 1.7757090 1.8820239 1.9320133 1.9524857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.08000 0.82000 1594 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850152 -3.3843677 -3.3806275 -3.3799866 -3.3766643 -3.3757186 -2.0032294 -2.0032163 -2.0031678 -2.0031600 -2.0031410 -2.0030748 -2.0022907 -2.0022645 -2.0021835 -2.0021246 -1.4596202 -0.3975913 -0.3792232 -0.3615455 -0.2869864 -0.1849350 0.2179336 0.2890373 0.3061527 0.3147005 0.3458604 0.3607146 0.3783024 0.4558500 0.4597645 0.4882660 0.4921581 0.4997281 0.5594746 0.6106318 0.6659880 0.7002934 0.7410213 0.8350482 0.8627899 0.9117883 0.9451003 0.9495037 0.9740723 1.0284280 1.0697564 1.0893612 1.1315602 1.1453972 1.1608934 1.1837383 1.1979783 1.2257051 1.2712705 1.2773955 1.3016888 1.3326469 1.4070248 1.4907623 1.5568178 1.6054760 1.6349572 1.6822325 1.6952237 1.7041202 1.7827539 1.8787959 1.9427895 1.9586433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.88000 0.10000 0.82000 1595 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850588 -3.3843630 -3.3806314 -3.3799439 -3.3766690 -3.3757146 -2.0032413 -2.0032215 -2.0031840 -2.0031584 -2.0031439 -2.0030655 -2.0022895 -2.0022706 -2.0021731 -2.0021394 -1.4596802 -0.3979174 -0.3763508 -0.3635267 -0.2880168 -0.1844433 0.2168141 0.2895072 0.3058489 0.3153520 0.3462606 0.3599045 0.3797343 0.4565880 0.4591431 0.4888813 0.4929981 0.5013124 0.5567273 0.6156441 0.6600697 0.7015165 0.7439452 0.8317862 0.8653558 0.9158119 0.9373835 0.9438182 0.9746056 1.0282398 1.0790415 1.0876903 1.1287826 1.1428323 1.1760382 1.1833499 1.1896675 1.2228947 1.2725806 1.2749575 1.3015500 1.3311498 1.4226551 1.4805095 1.5461040 1.6055595 1.6292899 1.6837403 1.6954923 1.6987736 1.7875355 1.8776447 1.9451063 1.9644179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1021.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.22000 0.82000 1596 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844519 -3.3844126 -3.3805957 -3.3805572 -3.3766054 -3.3757742 -2.0032937 -2.0032322 -2.0031883 -2.0031706 -2.0031650 -2.0030898 -2.0023217 -2.0022850 -2.0021851 -2.0021380 -1.4588160 -0.3989263 -0.3916977 -0.3548598 -0.2735777 -0.1911512 0.2313226 0.2802048 0.3100507 0.3116180 0.3350390 0.3666558 0.3698025 0.4514173 0.4632382 0.4802705 0.4830676 0.4851648 0.5815114 0.5821068 0.6863851 0.6864917 0.7378447 0.8361698 0.8714778 0.9155707 0.9557630 0.9741116 1.0087909 1.0218351 1.0586688 1.0738084 1.0979365 1.1313550 1.1508224 1.1809025 1.2295124 1.2522568 1.2753314 1.2835042 1.2954416 1.3361921 1.3628174 1.5361623 1.6093992 1.6302138 1.6569735 1.6727765 1.7013710 1.7549383 1.7800703 1.8819001 1.9079999 1.9127962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.24000 0.82000 1597 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844596 -3.3841932 -3.3808172 -3.3805537 -3.3765806 -3.3757968 -2.0032998 -2.0032402 -2.0031917 -2.0031707 -2.0031618 -2.0030864 -2.0023341 -2.0022987 -2.0021747 -2.0021407 -1.4584917 -0.4031166 -0.3902013 -0.3547362 -0.2684570 -0.1934559 0.2352461 0.2768595 0.3109710 0.3124779 0.3287929 0.3651934 0.3728055 0.4501628 0.4636444 0.4772462 0.4793551 0.4816472 0.5758967 0.5869929 0.6796059 0.6833051 0.7465511 0.8384325 0.8720980 0.9194295 0.9580990 0.9676870 1.0214474 1.0250555 1.0484005 1.0805130 1.1005258 1.1187204 1.1482166 1.1859902 1.2414494 1.2577433 1.2781969 1.2811659 1.2949818 1.3316432 1.3727957 1.5352575 1.6077928 1.6241663 1.6701163 1.6839972 1.7078448 1.7667588 1.7931808 1.8696031 1.8941315 1.9221361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.607 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.26000 0.82000 1598 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844877 -3.3839267 -3.3810859 -3.3805313 -3.3765537 -3.3758227 -2.0033158 -2.0032582 -2.0031916 -2.0031749 -2.0031650 -2.0030879 -2.0023363 -2.0022905 -2.0021833 -2.0021395 -1.4581280 -0.4072581 -0.3882592 -0.3552046 -0.2629345 -0.1958943 0.2377928 0.2745777 0.3109065 0.3137355 0.3228939 0.3642577 0.3760740 0.4485865 0.4634269 0.4739947 0.4753234 0.4786697 0.5714173 0.5906901 0.6712412 0.6797061 0.7557000 0.8438966 0.8717895 0.9185128 0.9554667 0.9685049 1.0189058 1.0361827 1.0455897 1.0861281 1.0933871 1.1223699 1.1504982 1.1905551 1.2521774 1.2614720 1.2763551 1.2821061 1.2976427 1.3297961 1.3851425 1.5284701 1.5833972 1.6326265 1.6819240 1.6971668 1.7219898 1.7732951 1.8072303 1.8626067 1.8822906 1.9289358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.28000 0.82000 1599 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845184 -3.3836338 -3.3813811 -3.3805059 -3.3765241 -3.3758500 -2.0033164 -2.0032657 -2.0031912 -2.0031660 -2.0031556 -2.0030766 -2.0023317 -2.0022807 -2.0021796 -2.0021289 -1.4577314 -0.4110888 -0.3861088 -0.3561935 -0.2571707 -0.1983714 0.2377691 0.2744222 0.3070644 0.3151415 0.3210635 0.3635498 0.3794747 0.4464188 0.4623404 0.4706409 0.4718023 0.4758614 0.5681206 0.5930508 0.6622432 0.6760483 0.7634396 0.8517165 0.8721104 0.9135981 0.9468629 0.9765398 1.0129459 1.0390205 1.0523216 1.0778113 1.0988279 1.1393419 1.1549532 1.1947532 1.2573874 1.2657502 1.2752485 1.2848453 1.3034373 1.3301940 1.3990927 1.5175038 1.5556289 1.6385672 1.6900511 1.7125831 1.7391949 1.7755271 1.8199763 1.8600399 1.8793365 1.9286433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.30000 0.82000 1600 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845519 -3.3833213 -3.3816969 -3.3804780 -3.3764919 -3.3758797 -2.0033170 -2.0032735 -2.0032032 -2.0031642 -2.0031385 -2.0030593 -2.0023146 -2.0022829 -2.0021615 -2.0021255 -1.4573084 -0.4145058 -0.3838508 -0.3576314 -0.2513183 -0.2007928 0.2349857 0.2758591 0.3007523 0.3170849 0.3227180 0.3628143 0.3829210 0.4434225 0.4603109 0.4673205 0.4690754 0.4731990 0.5659087 0.5940620 0.6532909 0.6721989 0.7688483 0.8579419 0.8766005 0.9064670 0.9405211 0.9805789 1.0071774 1.0361999 1.0589226 1.0768632 1.1137840 1.1540410 1.1640635 1.1986427 1.2532046 1.2728798 1.2784986 1.2870252 1.3117456 1.3328584 1.4139907 1.5035714 1.5273727 1.6411871 1.6947166 1.7308983 1.7440187 1.7830066 1.8330645 1.8566980 1.8874393 1.9238995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.32000 0.82000 1601 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845868 -3.3829931 -3.3820303 -3.3804487 -3.3764586 -3.3759109 -2.0033208 -2.0032899 -2.0031997 -2.0031688 -2.0031244 -2.0030390 -2.0023169 -2.0022875 -2.0021660 -2.0021273 -1.4568661 -0.4174477 -0.3815613 -0.3594522 -0.2455188 -0.2030690 0.2304295 0.2755459 0.2970639 0.3194771 0.3254628 0.3619053 0.3863125 0.4395705 0.4575218 0.4641838 0.4668282 0.4708796 0.5644806 0.5938058 0.6449154 0.6677794 0.7717954 0.8584379 0.8883861 0.8988051 0.9370725 0.9775162 1.0025133 1.0333724 1.0651908 1.0885341 1.1303833 1.1611233 1.1801882 1.2021180 1.2458046 1.2775102 1.2844969 1.2893548 1.3213107 1.3387244 1.4290661 1.4876734 1.5001091 1.6419790 1.6972366 1.7332687 1.7490894 1.7985797 1.8463942 1.8554545 1.8959813 1.9209630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.34000 0.82000 1602 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846232 -3.3826537 -3.3823750 -3.3804186 -3.3764242 -3.3759428 -2.0033226 -2.0032981 -2.0031963 -2.0031697 -2.0031067 -2.0030222 -2.0023153 -2.0022923 -2.0021640 -2.0021238 -1.4564118 -0.4198738 -0.3793085 -0.3615967 -0.2399023 -0.2051182 0.2251817 0.2704507 0.2988394 0.3222052 0.3286356 0.3607935 0.3895261 0.4350956 0.4541471 0.4613907 0.4644403 0.4693124 0.5633185 0.5924341 0.6375677 0.6622541 0.7728349 0.8561004 0.8918908 0.9034775 0.9336554 0.9725946 0.9988768 1.0360122 1.0723649 1.1057155 1.1464679 1.1663053 1.1955017 1.2060014 1.2375467 1.2803129 1.2883271 1.2954548 1.3298925 1.3499865 1.4432667 1.4716807 1.4752521 1.6422078 1.6963759 1.7192487 1.7651602 1.8117318 1.8455496 1.8695891 1.8930474 1.9264564 1.9906295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 915.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.36000 0.82000 1603 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846605 -3.3827252 -3.3823098 -3.3803879 -3.3763892 -3.3759755 -2.0033179 -2.0033041 -2.0032032 -2.0031737 -2.0030610 -2.0030122 -2.0023172 -2.0022868 -2.0021547 -2.0021117 -1.4559530 -0.4217575 -0.3771556 -0.3640139 -0.2345853 -0.2068742 0.2199752 0.2626391 0.3036085 0.3251520 0.3319874 0.3595507 0.3924166 0.4303187 0.4502917 0.4591252 0.4616603 0.4686138 0.5617495 0.5900985 0.6315853 0.6551264 0.7729614 0.8533921 0.8865862 0.9140984 0.9310706 0.9727694 0.9980958 1.0425408 1.0804146 1.1250010 1.1605633 1.1709100 1.2055926 1.2115676 1.2288844 1.2821840 1.2898251 1.3037357 1.3377103 1.3653592 1.4464950 1.4564666 1.4651541 1.6427260 1.6867365 1.7118663 1.7790151 1.8136285 1.8474412 1.8648395 1.8982132 1.9372196 1.9857321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.38000 0.82000 1604 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846975 -3.3830763 -3.3819654 -3.3803571 -3.3763539 -3.3760075 -2.0033187 -2.0033019 -2.0031796 -2.0031693 -2.0030373 -2.0030068 -2.0023050 -2.0022804 -2.0021516 -2.0020921 -1.4554970 -0.4230857 -0.3751576 -0.3666586 -0.2296701 -0.2082883 0.2152758 0.2541772 0.3090249 0.3281473 0.3353103 0.3584124 0.3948192 0.4255244 0.4460928 0.4575493 0.4586794 0.4685354 0.5591711 0.5869092 0.6270390 0.6462113 0.7732309 0.8513156 0.8833639 0.9078021 0.9409332 0.9769516 1.0032614 1.0513528 1.0892778 1.1441743 1.1705804 1.1760193 1.2096877 1.2185157 1.2206903 1.2835386 1.2904387 1.3106785 1.3459441 1.3819464 1.4294855 1.4503709 1.4761247 1.6438160 1.6709513 1.7108589 1.7873925 1.8062566 1.8415756 1.8541496 1.9121876 1.9518587 1.9814318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 644.989 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.40000 0.82000 1605 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847337 -3.3834219 -3.3816271 -3.3803272 -3.3763195 -3.3760396 -2.0033250 -2.0033067 -2.0031798 -2.0031676 -2.0030218 -2.0029950 -2.0023049 -2.0022826 -2.0021488 -2.0020872 -1.4550508 -0.4238551 -0.3733618 -0.3694893 -0.2252409 -0.2093333 0.2113886 0.2458316 0.3141699 0.3308567 0.3383609 0.3577901 0.3965789 0.4209376 0.4417394 0.4556766 0.4568478 0.4688120 0.5552847 0.5828650 0.6235258 0.6358264 0.7744119 0.8502628 0.8827622 0.8974321 0.9497235 0.9848323 1.0150714 1.0615823 1.0990186 1.1610949 1.1736699 1.1829648 1.2097247 1.2148508 1.2235562 1.2847836 1.2898884 1.3143482 1.3554368 1.3897746 1.4201084 1.4568704 1.4883519 1.6422009 1.6590203 1.7109622 1.7800496 1.7975949 1.8273239 1.8558954 1.9239204 1.9629781 1.9824383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.42000 0.82000 1606 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837570 -3.3812995 -3.3802983 -3.3762858 -3.3760705 -2.0033408 -2.0033067 -2.0031783 -2.0031645 -2.0029958 -2.0029799 -2.0022962 -2.0022830 -2.0021398 -2.0020802 -1.4546213 -0.4240732 -0.3725380 -0.3717343 -0.2213629 -0.2100024 0.2085118 0.2379229 0.3186837 0.3327386 0.3409468 0.3582076 0.3976068 0.4167393 0.4374293 0.4528555 0.4570644 0.4692891 0.5501938 0.5778197 0.6201888 0.6248013 0.7769661 0.8505755 0.8845239 0.8890764 0.9520117 0.9977971 1.0311650 1.0726080 1.1094515 1.1676026 1.1782729 1.1876443 1.2056057 1.2158773 1.2249795 1.2861482 1.2881699 1.3159242 1.3674122 1.3760208 1.4334595 1.4747651 1.4994814 1.6309987 1.6600424 1.7104451 1.7591639 1.7808821 1.8314125 1.8532793 1.9312234 1.9635692 1.9966470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.44000 0.82000 1607 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848022 -3.3840764 -3.3809886 -3.3802707 -3.3762549 -3.3761000 -2.0033555 -2.0033211 -2.0031769 -2.0031621 -2.0029846 -2.0029682 -2.0022899 -2.0022794 -2.0021475 -2.0020771 -1.4542152 -0.4237580 -0.3756183 -0.3704482 -0.2180877 -0.2103007 0.2067541 0.2306205 0.3224155 0.3332585 0.3431202 0.3599209 0.3979269 0.4130762 0.4333307 0.4502998 0.4582080 0.4698476 0.5442427 0.5714670 0.6138800 0.6164857 0.7812074 0.8525420 0.8809538 0.8913126 0.9508697 1.0125479 1.0494283 1.0838424 1.1203076 1.1602298 1.1835999 1.1904405 1.2048606 1.2150764 1.2260581 1.2852867 1.2898456 1.3177810 1.3564404 1.3820245 1.4539007 1.4988686 1.5099186 1.6177838 1.6674935 1.7079672 1.7331647 1.7646801 1.8369803 1.8515068 1.9269341 1.9703378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.46000 0.82000 1608 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848336 -3.3843741 -3.3806990 -3.3802449 -3.3762254 -3.3761276 -2.0033610 -2.0033231 -2.0031776 -2.0031642 -2.0029747 -2.0029399 -2.0023108 -2.0022850 -2.0021568 -2.0020658 -1.4538383 -0.4229361 -0.3788388 -0.3693705 -0.2154753 -0.2102180 0.2061375 0.2240311 0.3252522 0.3324597 0.3449927 0.3626195 0.3976812 0.4100801 0.4295618 0.4481437 0.4601456 0.4704012 0.5378381 0.5635269 0.6047528 0.6112137 0.7873025 0.8558889 0.8772539 0.8990833 0.9488654 1.0261837 1.0685116 1.0945982 1.1304426 1.1491762 1.1774672 1.1961937 1.2063760 1.2129592 1.2269914 1.2844104 1.2942144 1.3208091 1.3378573 1.3981903 1.4750934 1.5143138 1.5311870 1.6067957 1.6775221 1.6998874 1.7097234 1.7521823 1.8340304 1.8579960 1.9137598 1.9807049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.48000 0.82000 1609 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846470 -3.3804353 -3.3802215 -3.3761987 -3.3761527 -2.0033906 -2.0033264 -2.0031768 -2.0031647 -2.0029597 -2.0029336 -2.0023092 -2.0023052 -2.0021529 -2.0020686 -1.4534961 -0.4216434 -0.3821412 -0.3685231 -0.2136231 -0.2096949 0.2065917 0.2182270 0.3269318 0.3310302 0.3465348 0.3657154 0.3970855 0.4078655 0.4261848 0.4465192 0.4626281 0.4708755 0.5313289 0.5541184 0.5975014 0.6048244 0.7950437 0.8595604 0.8770982 0.9089908 0.9472289 1.0366543 1.0872387 1.1044833 1.1344085 1.1393310 1.1704945 1.1996994 1.2078268 1.2114560 1.2258573 1.2853697 1.2989894 1.3186059 1.3303404 1.4146622 1.4936192 1.5214565 1.5606650 1.5996639 1.6788750 1.6899129 1.6972727 1.7452198 1.8284211 1.8667552 1.8981113 1.9844177 1.9949779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.50000 0.82000 1610 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848883 -3.3848879 -3.3802015 -3.3802005 -3.3761753 -3.3761744 -2.0033982 -2.0033305 -2.0031761 -2.0031637 -2.0029488 -2.0029331 -2.0023364 -2.0023226 -2.0021565 -2.0020743 -1.4531936 -0.4199230 -0.3855030 -0.3678830 -0.2125525 -0.2087353 0.2079244 0.2132890 0.3267824 0.3300713 0.3477616 0.3686767 0.3963613 0.4065298 0.4232120 0.4455985 0.4653500 0.4712290 0.5249744 0.5439384 0.5920153 0.5977700 0.8036075 0.8630708 0.8808127 0.9200629 0.9469651 1.0417881 1.1019467 1.1131017 1.1257844 1.1373673 1.1697240 1.2008102 1.2076226 1.2116149 1.2229328 1.2873323 1.2946320 1.3170358 1.3381329 1.4294454 1.5054829 1.5281192 1.5825428 1.6037153 1.6605689 1.6863238 1.7018042 1.7443541 1.8235383 1.8711780 1.8855776 1.9770607 1.9809933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1128.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.30000 0.52000 0.82000 1611 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850959 -3.3849096 -3.3801829 -3.3800003 -3.3761940 -3.3761538 -2.0033776 -2.0033354 -2.0031721 -2.0031597 -2.0029511 -2.0029265 -2.0023466 -2.0023248 -2.0021601 -2.0020723 -1.4529349 -0.4178270 -0.3888996 -0.3674200 -0.2120170 -0.2075960 0.2085681 0.2105579 0.3251672 0.3295744 0.3487723 0.3711350 0.3956569 0.4060920 0.4206229 0.4455603 0.4677557 0.4716287 0.5189459 0.5339716 0.5875091 0.5910869 0.8115811 0.8680423 0.8866953 0.9303267 0.9498629 1.0395348 1.0999496 1.1200497 1.1295128 1.1367361 1.1721171 1.2004226 1.2055361 1.2134136 1.2192807 1.2808585 1.2919495 1.3260689 1.3505949 1.4402975 1.5097583 1.5330142 1.5843384 1.6265891 1.6498092 1.6793848 1.7132578 1.7491277 1.8200231 1.8619291 1.8857081 1.9616956 1.9674304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.54000 0.82000 1612 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852661 -3.3849282 -3.3801681 -3.3798357 -3.3762100 -3.3761366 -2.0033719 -2.0033439 -2.0031753 -2.0031620 -2.0029494 -2.0029317 -2.0023584 -2.0023191 -2.0021638 -2.0020658 -1.4527236 -0.4154158 -0.3923011 -0.3671007 -0.2117530 -0.2065409 0.2055714 0.2126583 0.3233676 0.3286679 0.3496479 0.3728971 0.3950563 0.4064310 0.4183963 0.4465918 0.4685515 0.4729031 0.5133209 0.5252096 0.5823496 0.5867080 0.8175594 0.8761887 0.8927289 0.9369350 0.9581651 1.0302951 1.0876966 1.1247620 1.1340483 1.1465164 1.1728807 1.2000284 1.2031472 1.2138109 1.2171699 1.2692775 1.2947353 1.3374205 1.3665874 1.4452832 1.5093398 1.5319970 1.5823001 1.6365883 1.6576888 1.6805602 1.7254445 1.7583013 1.8177112 1.8501549 1.8866684 1.9457719 1.9529456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.56000 0.82000 1613 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3849420 -3.3801566 -3.3797100 -3.3762219 -3.3761241 -2.0033996 -2.0033327 -2.0031726 -2.0031647 -2.0029578 -2.0029296 -2.0023722 -2.0023148 -2.0021685 -2.0020705 -1.4525627 -0.4127677 -0.3956598 -0.3668936 -0.2116290 -0.2056922 0.2031269 0.2149968 0.3218722 0.3273908 0.3503846 0.3739820 0.3945981 0.4072618 0.4165319 0.4488060 0.4673538 0.4749022 0.5083031 0.5184425 0.5771213 0.5843965 0.8211525 0.8872661 0.8977700 0.9405925 0.9696081 1.0173940 1.0752244 1.1254621 1.1372137 1.1573043 1.1749846 1.1993701 1.2017452 1.2119732 1.2169649 1.2591760 1.2971834 1.3492811 1.3850279 1.4441242 1.5050901 1.5259811 1.5807668 1.6356792 1.6726681 1.6885919 1.7422003 1.7694308 1.8156169 1.8411916 1.8826314 1.9327991 1.9376427 1.9971130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.58000 0.82000 1614 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849510 -3.3801486 -3.3796252 -3.3762302 -3.3761154 -2.0034033 -2.0033269 -2.0031786 -2.0031622 -2.0029554 -2.0029263 -2.0023876 -2.0023220 -2.0021723 -2.0020746 -1.4524541 -0.4100177 -0.3988668 -0.3667717 -0.2115799 -0.2051025 0.2014919 0.2168868 0.3208527 0.3261438 0.3509254 0.3745560 0.3942918 0.4082048 0.4150905 0.4521394 0.4647097 0.4765665 0.5044924 0.5139623 0.5732379 0.5830542 0.8229553 0.8977388 0.9027785 0.9425328 0.9796294 1.0054606 1.0650908 1.1221582 1.1398224 1.1647733 1.1811517 1.1963994 1.2024909 1.2100924 1.2166385 1.2515702 1.2987249 1.3602357 1.4034240 1.4390664 1.4961205 1.5202132 1.5804784 1.6352978 1.6839974 1.6949231 1.7637585 1.7798677 1.8119379 1.8356982 1.8754486 1.9202971 1.9252288 1.9856990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.60000 0.82000 1615 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855297 -3.3849552 -3.3801450 -3.3795811 -3.3762336 -3.3761110 -2.0033796 -2.0033257 -2.0031692 -2.0031574 -2.0029493 -2.0029399 -2.0023899 -2.0023134 -2.0021702 -2.0020770 -1.4523995 -0.4076342 -0.4014736 -0.3667158 -0.2115655 -0.2048009 0.2006757 0.2179429 0.3203517 0.3253709 0.3512122 0.3747948 0.3941398 0.4088645 0.4142311 0.4561687 0.4610324 0.4774788 0.5025132 0.5117174 0.5711958 0.5824226 0.8236716 0.9009363 0.9103217 0.9425377 0.9840775 0.9996760 1.0591482 1.1187116 1.1413172 1.1701523 1.1849668 1.1968776 1.2011509 1.2091548 1.2159624 1.2474521 1.2995709 1.3676275 1.4165303 1.4347204 1.4865440 1.5175233 1.5807795 1.6353792 1.6909087 1.6973181 1.7829455 1.7873798 1.8047498 1.8334688 1.8704654 1.9096477 1.9190414 1.9812435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 804.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.06000 0.84000 1616 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849658 -3.3844777 -3.3805163 -3.3800336 -3.3766713 -3.3757120 -2.0032231 -2.0032074 -2.0031652 -2.0031580 -2.0031411 -2.0030725 -2.0022803 -2.0022575 -2.0021769 -2.0021144 -1.4597486 -0.3978680 -0.3791067 -0.3595161 -0.2896209 -0.1841330 0.2158674 0.2914203 0.3054843 0.3135388 0.3503152 0.3601279 0.3770847 0.4557398 0.4594853 0.4890237 0.4941080 0.5005374 0.5602459 0.6088954 0.6753431 0.7027484 0.7350098 0.8369103 0.8599868 0.9044329 0.9452643 0.9512658 0.9752005 1.0261620 1.0680384 1.0881216 1.1385988 1.1455905 1.1568671 1.1804862 1.1989992 1.2242605 1.2674989 1.2764473 1.3026199 1.3361800 1.3942654 1.5023181 1.5672331 1.6017153 1.6316387 1.6628208 1.6909113 1.6971473 1.7836273 1.8934925 1.9481221 1.9576373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.88000 0.08000 0.84000 1617 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850302 -3.3844703 -3.3805223 -3.3799690 -3.3766781 -3.3757059 -2.0032372 -2.0032136 -2.0031718 -2.0031469 -2.0031450 -2.0030755 -2.0022805 -2.0022622 -2.0021813 -2.0021327 -1.4598424 -0.3983775 -0.3754230 -0.3617002 -0.2912774 -0.1834103 0.2141385 0.2921457 0.3050196 0.3144950 0.3509979 0.3589753 0.3791909 0.4565497 0.4587523 0.4899289 0.4953558 0.5030722 0.5564504 0.6147576 0.6681540 0.7044827 0.7396570 0.8325832 0.8621719 0.9083010 0.9334327 0.9464571 0.9750903 1.0269072 1.0762813 1.0890580 1.1330143 1.1489690 1.1685785 1.1799618 1.1941125 1.2195762 1.2678799 1.2735846 1.3023128 1.3341889 1.4130763 1.4893659 1.5527570 1.6024865 1.6221889 1.6653499 1.6881051 1.6910803 1.7914017 1.8908105 1.9558366 1.9629784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.90000 0.10000 0.84000 1618 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850528 -3.3844683 -3.3805245 -3.3799474 -3.3766804 -3.3757041 -2.0032440 -2.0032167 -2.0031873 -2.0031495 -2.0031448 -2.0030637 -2.0022907 -2.0022634 -2.0021716 -2.0021423 -1.4598739 -0.3985504 -0.3737786 -0.3628368 -0.2918352 -0.1831660 0.2135532 0.2923581 0.3048594 0.3148593 0.3511965 0.3585653 0.3799440 0.4569544 0.4583796 0.4902329 0.4957843 0.5040173 0.5550294 0.6171754 0.6652181 0.7050809 0.7414753 0.8306321 0.8633903 0.9115312 0.9274046 0.9445030 0.9752026 1.0270768 1.0810659 1.0883291 1.1298621 1.1486847 1.1788070 1.1836394 1.1836666 1.2183780 1.2683960 1.2719278 1.3020799 1.3335309 1.4218593 1.4831115 1.5470631 1.6032318 1.6182687 1.6661291 1.6878220 1.6883156 1.7943331 1.8900034 1.9564527 1.9665281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.303 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.20000 0.84000 1619 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845439 -3.3845103 -3.3804951 -3.3804623 -3.3766266 -3.3757543 -2.0032975 -2.0032208 -2.0031848 -2.0031788 -2.0031711 -2.0030943 -2.0023228 -2.0022807 -2.0021970 -2.0021409 -1.4591144 -0.3957906 -0.3916455 -0.3552943 -0.2788210 -0.1887982 0.2266659 0.2843402 0.3084934 0.3113392 0.3409272 0.3665898 0.3688937 0.4527353 0.4621493 0.4830377 0.4864160 0.4890028 0.5767088 0.5874724 0.6907793 0.6914963 0.7303349 0.8381554 0.8686817 0.9100636 0.9572926 0.9785478 0.9909276 1.0218173 1.0634735 1.0712932 1.0991690 1.1387726 1.1573339 1.1751159 1.2196907 1.2448643 1.2725863 1.2837876 1.2974527 1.3416978 1.3552960 1.5377283 1.6039154 1.6344695 1.6451222 1.6629303 1.6988986 1.7399089 1.7689361 1.8968932 1.9151531 1.9186993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.22000 0.84000 1620 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845525 -3.3843048 -3.3807030 -3.3804575 -3.3766036 -3.3757753 -2.0032943 -2.0032322 -2.0031854 -2.0031772 -2.0031650 -2.0030910 -2.0023323 -2.0022956 -2.0021746 -2.0021404 -1.4587978 -0.3987907 -0.3915394 -0.3551920 -0.2737210 -0.1909796 0.2311561 0.2805522 0.3097389 0.3120569 0.3341077 0.3671888 0.3698274 0.4515942 0.4628108 0.4801970 0.4825006 0.4854169 0.5810828 0.5817780 0.6841083 0.6880945 0.7391335 0.8395913 0.8704996 0.9150333 0.9589529 0.9731132 1.0075859 1.0225376 1.0566123 1.0707918 1.1005951 1.1252194 1.1543118 1.1803558 1.2314897 1.2513956 1.2757866 1.2843007 1.2944068 1.3358140 1.3630677 1.5386465 1.6095500 1.6253596 1.6638211 1.6757953 1.7016402 1.7552494 1.7780122 1.8816844 1.8967492 1.9270981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.24000 0.84000 1621 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845790 -3.3840525 -3.3809573 -3.3804361 -3.3765778 -3.3757990 -2.0032941 -2.0032415 -2.0031807 -2.0031731 -2.0031628 -2.0030861 -2.0023337 -2.0023011 -2.0021763 -2.0021369 -1.4584369 -0.4029320 -0.3898276 -0.3556913 -0.2681466 -0.1933411 0.2350059 0.2771459 0.3107799 0.3134250 0.3263699 0.3665257 0.3728737 0.4501933 0.4630206 0.4770798 0.4782539 0.4822035 0.5762149 0.5852633 0.6753322 0.6843238 0.7494823 0.8439671 0.8708923 0.9163811 0.9591049 0.9700508 1.0197259 1.0237962 1.0477578 1.0779814 1.0994964 1.1184942 1.1558851 1.1849754 1.2431058 1.2567661 1.2785693 1.2818323 1.2951444 1.3331777 1.3734127 1.5332572 1.5931712 1.6308045 1.6784058 1.6932982 1.7119559 1.7658539 1.7916447 1.8702793 1.8792124 1.9323300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.26000 0.84000 1622 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846091 -3.3837722 -3.3812399 -3.3804121 -3.3765495 -3.3758258 -2.0033098 -2.0032589 -2.0031830 -2.0031659 -2.0031609 -2.0030875 -2.0023322 -2.0022773 -2.0021821 -2.0021282 -1.4580379 -0.4069440 -0.3877423 -0.3567155 -0.2622645 -0.1957913 0.2369916 0.2753859 0.3098918 0.3147683 0.3206836 0.3660146 0.3761518 0.4483028 0.4625179 0.4737879 0.4742724 0.4791573 0.5721741 0.5878102 0.6660004 0.6803641 0.7591557 0.8512963 0.8705896 0.9133982 0.9513935 0.9764005 1.0133830 1.0328510 1.0500265 1.0832032 1.0887183 1.1329324 1.1589503 1.1894839 1.2534934 1.2603227 1.2760189 1.2832831 1.2995409 1.3328031 1.3853580 1.5233460 1.5680938 1.6386787 1.6881217 1.7092185 1.7330517 1.7702371 1.8056071 1.8654244 1.8668717 1.9296438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.28000 0.84000 1623 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846417 -3.3834692 -3.3815458 -3.3803851 -3.3765183 -3.3758546 -2.0033098 -2.0032681 -2.0031971 -2.0031611 -2.0031447 -2.0030650 -2.0023140 -2.0022797 -2.0021618 -2.0021251 -1.4576076 -0.4106121 -0.3854845 -0.3581879 -0.2562298 -0.1982374 0.2360936 0.2760814 0.3035483 0.3164089 0.3209157 0.3654256 0.3795220 0.4456843 0.4610997 0.4704562 0.4709338 0.4762861 0.5692193 0.5891378 0.6567517 0.6762665 0.7669203 0.8601702 0.8708093 0.9072856 0.9445092 0.9813980 1.0050920 1.0344116 1.0580437 1.0783380 1.1006105 1.1509874 1.1634321 1.1936817 1.2580480 1.2649105 1.2754737 1.2857208 1.3064867 1.3343736 1.3985676 1.5100750 1.5410918 1.6434726 1.6938082 1.7285264 1.7493922 1.7727669 1.8191711 1.8580191 1.8716699 1.9220260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.30000 0.84000 1624 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846758 -3.3831482 -3.3818719 -3.3803570 -3.3764857 -3.3758850 -2.0033141 -2.0032883 -2.0031927 -2.0031672 -2.0031349 -2.0030539 -2.0023145 -2.0022841 -2.0021674 -2.0021285 -1.4571531 -0.4138501 -0.3831469 -0.3600378 -0.2501862 -0.2005895 0.2325899 0.2776995 0.2964968 0.3187208 0.3234913 0.3645974 0.3828962 0.4422097 0.4587432 0.4672092 0.4681851 0.4737468 0.5671740 0.5893053 0.6480533 0.6717896 0.7721918 0.8628906 0.8782786 0.8998946 0.9407211 0.9795761 0.9984773 1.0317589 1.0668633 1.0864306 1.1163374 1.1639048 1.1735978 1.1975255 1.2527259 1.2736137 1.2786731 1.2876691 1.3153502 1.3377541 1.4123034 1.4941845 1.5139949 1.6461074 1.6980830 1.7401849 1.7484416 1.7906767 1.8348569 1.8536788 1.8811062 1.9166055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.32000 0.84000 1625 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847118 -3.3828136 -3.3822112 -3.3803269 -3.3764516 -3.3759161 -2.0033060 -2.0032922 -2.0031787 -2.0031663 -2.0031019 -2.0030233 -2.0023114 -2.0022812 -2.0021600 -2.0021147 -1.4566820 -0.4166059 -0.3808022 -0.3622018 -0.2442646 -0.2027631 0.2276405 0.2751250 0.2948215 0.3214488 0.3267070 0.3634743 0.3861735 0.4380106 0.4556189 0.4642079 0.4655759 0.4718199 0.5656474 0.5884289 0.6403100 0.6664779 0.7750617 0.8597800 0.8888377 0.8962807 0.9375316 0.9728122 0.9946514 1.0330568 1.0759115 1.1021910 1.1332890 1.1691727 1.1897644 1.2017241 1.2456522 1.2802528 1.2843183 1.2910265 1.3251776 1.3444130 1.4263189 1.4766892 1.4882152 1.6476184 1.7016464 1.7223038 1.7651454 1.8097788 1.8487503 1.8559426 1.8851781 1.9206491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.34000 0.84000 1626 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847489 -3.3825600 -3.3824719 -3.3802969 -3.3764169 -3.3759486 -2.0033116 -2.0032971 -2.0031898 -2.0031697 -2.0030838 -2.0030190 -2.0023155 -2.0022865 -2.0021581 -2.0021080 -1.4562020 -0.4188462 -0.3785174 -0.3646260 -0.2385846 -0.2046872 0.2222520 0.2675002 0.2988912 0.3244416 0.3302191 0.3620855 0.3892249 0.4333569 0.4518836 0.4615812 0.4627159 0.4706901 0.5640380 0.5866566 0.6338522 0.6597900 0.7762143 0.8556383 0.8861033 0.9077376 0.9313982 0.9682916 0.9953180 1.0388462 1.0845712 1.1213740 1.1493808 1.1730838 1.2017625 1.2073118 1.2374790 1.2835120 1.2881235 1.2986708 1.3343367 1.3550122 1.4396678 1.4595579 1.4648181 1.6487469 1.6990164 1.7078707 1.7792752 1.8178007 1.8531841 1.8684367 1.8865850 1.9294301 1.9880752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.36000 0.84000 1627 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847863 -3.3829116 -3.3821267 -3.3802664 -3.3763818 -3.3759809 -2.0033145 -2.0032985 -2.0031789 -2.0031699 -2.0030444 -2.0030062 -2.0023035 -2.0022776 -2.0021502 -2.0020948 -1.4557208 -0.4205509 -0.3763524 -0.3672612 -0.2332514 -0.2063071 0.2170772 0.2585083 0.3046017 0.3275736 0.3338311 0.3606015 0.3919095 0.4285444 0.4477082 0.4593881 0.4597169 0.4702453 0.5617088 0.5841168 0.6288321 0.6513388 0.7767044 0.8520196 0.8832893 0.9097963 0.9323027 0.9674522 1.0024146 1.0475696 1.0931869 1.1416106 1.1636866 1.1762364 1.2068845 1.2160508 1.2290681 1.2855751 1.2897723 1.3083866 1.3430093 1.3694591 1.4386491 1.4488517 1.4555437 1.6498878 1.6803379 1.7097694 1.7909923 1.8119629 1.8588588 1.8636882 1.9000615 1.9387841 1.9825086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.38000 0.84000 1628 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832607 -3.3817850 -3.3802363 -3.3763469 -3.3760132 -2.0033220 -2.0033041 -2.0031797 -2.0031682 -2.0030289 -2.0029942 -2.0023040 -2.0022802 -2.0021476 -2.0020901 -1.4552459 -0.4217124 -0.3743614 -0.3700633 -0.2283535 -0.2075907 0.2125311 0.2494979 0.3103378 0.3306207 0.3372997 0.3593651 0.3940736 0.4238126 0.4432834 0.4562987 0.4582179 0.4702605 0.5582117 0.5808724 0.6250061 0.6411334 0.7775300 0.8497291 0.8827611 0.8995116 0.9407957 0.9715186 1.0148723 1.0583865 1.1020521 1.1607523 1.1746388 1.1790077 1.2100220 1.2185023 1.2241711 1.2869880 1.2903741 1.3153484 1.3522622 1.3839820 1.4212093 1.4462620 1.4674149 1.6483871 1.6653053 1.7125585 1.7945499 1.8038287 1.8399409 1.8704397 1.9146443 1.9521639 1.9769660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.40000 0.84000 1629 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848593 -3.3836020 -3.3814515 -3.3802073 -3.3763129 -3.3760447 -2.0033309 -2.0033081 -2.0031812 -2.0031656 -2.0030172 -2.0029933 -2.0023126 -2.0022834 -2.0021469 -2.0020873 -1.4547849 -0.4223332 -0.3731006 -0.3724806 -0.2239570 -0.2085313 0.2088869 0.2408907 0.3155371 0.3331839 0.3403063 0.3589503 0.3955930 0.4193552 0.4388186 0.4531242 0.4577053 0.4705546 0.5534771 0.5768664 0.6216792 0.6296884 0.7793975 0.8493143 0.8846732 0.8890663 0.9433491 0.9832749 1.0304396 1.0706677 1.1111607 1.1734821 1.1805552 1.1851748 1.2085763 1.2149529 1.2260709 1.2870865 1.2905028 1.3183253 1.3634075 1.3826765 1.4209281 1.4564077 1.4790193 1.6363297 1.6638567 1.7148452 1.7822312 1.7928173 1.8324139 1.8692807 1.9285136 1.9577546 1.9802173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.42000 0.84000 1630 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848936 -3.3839299 -3.3811320 -3.3801791 -3.3762800 -3.3760750 -2.0033452 -2.0033079 -2.0031757 -2.0031628 -2.0030003 -2.0029739 -2.0022986 -2.0022864 -2.0021400 -2.0020786 -1.4543447 -0.4224261 -0.3760731 -0.3710045 -0.2200996 -0.2091504 0.2063150 0.2328802 0.3199515 0.3346377 0.3427038 0.3599700 0.3964204 0.4153295 0.4345073 0.4501449 0.4580960 0.4709975 0.5477457 0.5718624 0.6177063 0.6181865 0.7827666 0.8511134 0.8807332 0.8890007 0.9420236 0.9988997 1.0475614 1.0837983 1.1206082 1.1706320 1.1883120 1.1926794 1.2041125 1.2158694 1.2261483 1.2854019 1.2927983 1.3198762 1.3646298 1.3774842 1.4386244 1.4762836 1.4900140 1.6215691 1.6694906 1.7160203 1.7625296 1.7727646 1.8387049 1.8629740 1.9341014 1.9571912 1.9952658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.24000 0.44000 0.84000 1631 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842397 -3.3808313 -3.3801527 -3.3762495 -3.3761035 -2.0033641 -2.0033117 -2.0031777 -2.0031651 -2.0029832 -2.0029704 -2.0023003 -2.0022901 -2.0021393 -2.0020759 -1.4539320 -0.4220135 -0.3791949 -0.3697045 -0.2167893 -0.2094960 0.2048949 0.2255812 0.3234310 0.3345357 0.3447346 0.3624685 0.3966169 0.4118787 0.4304954 0.4474926 0.4593428 0.4714869 0.5413785 0.5654334 0.6070386 0.6131645 0.7879134 0.8548083 0.8754788 0.8952452 0.9399746 1.0146015 1.0652668 1.0967270 1.1299065 1.1621911 1.1847849 1.2000239 1.2045567 1.2146485 1.2264907 1.2839374 1.2968136 1.3224925 1.3453791 1.3930618 1.4593430 1.4961058 1.5063782 1.6088269 1.6777774 1.7147141 1.7357109 1.7584075 1.8438270 1.8583145 1.9222672 1.9689215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 762.755 Mflops Seclr4(Backtransform (CPU)) : 0.020 399.854 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.46000 0.84000 1632 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849562 -3.3845256 -3.3805543 -3.3801275 -3.3762218 -3.3761297 -2.0033753 -2.0033212 -2.0031749 -2.0031638 -2.0029581 -2.0029329 -2.0023062 -2.0022969 -2.0021513 -2.0020699 -1.4535528 -0.4211266 -0.3823750 -0.3686450 -0.2140074 -0.2096330 0.2046154 0.2190704 0.3258049 0.3332490 0.3465625 0.3658494 0.3963524 0.4091389 0.4268695 0.4453133 0.4613134 0.4719431 0.5347252 0.5572142 0.5980730 0.6070922 0.7947625 0.8588653 0.8744809 0.9030492 0.9386508 1.0284087 1.0830759 1.1083815 1.1371994 1.1511348 1.1773643 1.2026995 1.2071284 1.2133193 1.2266477 1.2844406 1.3013078 1.3234801 1.3329310 1.4093458 1.4786248 1.5064423 1.5353808 1.5993512 1.6878499 1.7060541 1.7118352 1.7495282 1.8391862 1.8631760 1.9059710 1.9795273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.48000 0.84000 1633 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849835 -3.3847829 -3.3803050 -3.3801055 -3.3761960 -3.3761537 -2.0033984 -2.0033262 -2.0031735 -2.0031634 -2.0029546 -2.0029289 -2.0023080 -2.0022990 -2.0021528 -2.0020675 -1.4532127 -0.4198045 -0.3855922 -0.3678120 -0.2117353 -0.2096121 0.2053600 0.2134148 0.3267584 0.3316496 0.3481510 0.3694049 0.3958322 0.4072650 0.4236593 0.4437868 0.4637759 0.4722774 0.5280530 0.5474113 0.5913903 0.6001059 0.8025939 0.8619560 0.8785643 0.9117379 0.9392022 1.0384692 1.0994959 1.1179021 1.1352174 1.1428598 1.1732850 1.2026382 1.2073917 1.2134522 1.2254496 1.2865268 1.2981438 1.3207409 1.3386225 1.4247007 1.4924676 1.5169037 1.5662273 1.5944763 1.6830611 1.6964443 1.7022407 1.7470931 1.8321190 1.8683540 1.8914190 1.9815365 1.9955300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 639.314 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.50000 0.84000 1634 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850082 -3.3850075 -3.3800872 -3.3800862 -3.3761745 -3.3761738 -2.0034003 -2.0033343 -2.0031752 -2.0031660 -2.0029409 -2.0029295 -2.0023380 -2.0023202 -2.0021536 -2.0020722 -1.4529166 -0.4180929 -0.3888271 -0.3671812 -0.2101890 -0.2092361 0.2067122 0.2088645 0.3260571 0.3304359 0.3495147 0.3725699 0.3952380 0.4063687 0.4208564 0.4431169 0.4664787 0.4724238 0.5215390 0.5369216 0.5866194 0.5928594 0.8100229 0.8662290 0.8850964 0.9202256 0.9431522 1.0424838 1.1078431 1.1248853 1.1290932 1.1398682 1.1746266 1.2010537 1.2058401 1.2141809 1.2234705 1.2847751 1.2905562 1.3282259 1.3502475 1.4372544 1.4994470 1.5272429 1.5854000 1.6050402 1.6630879 1.6874138 1.7105642 1.7499130 1.8263854 1.8629052 1.8874845 1.9749577 1.9812026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.52000 0.84000 1635 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851974 -3.3850278 -3.3800702 -3.3799035 -3.3761916 -3.3761547 -2.0033720 -2.0033334 -2.0031680 -2.0031608 -2.0029383 -2.0029207 -2.0023564 -2.0023383 -2.0021556 -2.0020745 -1.4526685 -0.4160450 -0.3920578 -0.3667224 -0.2098490 -0.2080267 0.2044175 0.2094001 0.3244285 0.3293190 0.3507040 0.3749761 0.3946889 0.4064441 0.4184387 0.4435560 0.4688859 0.4725128 0.5152192 0.5269456 0.5830164 0.5862280 0.8155903 0.8740076 0.8911410 0.9276001 0.9515877 1.0386308 1.0983298 1.1271188 1.1382712 1.1418495 1.1754886 1.2001538 1.2036322 1.2146758 1.2220716 1.2723896 1.2934397 1.3391798 1.3658447 1.4453109 1.5019888 1.5326465 1.5872282 1.6323273 1.6504609 1.6795250 1.7209816 1.7568979 1.8223855 1.8506879 1.8902228 1.9629177 1.9648072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.54000 0.84000 1636 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853482 -3.3850444 -3.3800574 -3.3797594 -3.3762057 -3.3761397 -2.0034018 -2.0033359 -2.0031738 -2.0031632 -2.0029479 -2.0029324 -2.0023694 -2.0023525 -2.0021636 -2.0020773 -1.4524719 -0.4137228 -0.3952560 -0.3664051 -0.2098128 -0.2068807 0.2014177 0.2117125 0.3227733 0.3279132 0.3517191 0.3765079 0.3942447 0.4072533 0.4163975 0.4453298 0.4693429 0.4736478 0.5090835 0.5186495 0.5789707 0.5820043 0.8188575 0.8851873 0.8956305 0.9340396 0.9634004 1.0281687 1.0838816 1.1269375 1.1443701 1.1525050 1.1747760 1.1999596 1.2021735 1.2136466 1.2209205 1.2611611 1.2962539 1.3509631 1.3844827 1.4481462 1.5015377 1.5301408 1.5877185 1.6380072 1.6626486 1.6783266 1.7325180 1.7667821 1.8194309 1.8396670 1.8906182 1.9477227 1.9485196 1.9991818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.36000 0.56000 0.84000 1637 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854584 -3.3850560 -3.3800481 -3.3796535 -3.3762160 -3.3761294 -2.0034099 -2.0033377 -2.0031833 -2.0031667 -2.0029558 -2.0029294 -2.0023930 -2.0023386 -2.0021707 -2.0020768 -1.4523296 -0.4112101 -0.3983686 -0.3662012 -0.2098295 -0.2060349 0.1992495 0.2138410 0.3214932 0.3264123 0.3525101 0.3773271 0.3939257 0.4083574 0.4147486 0.4485392 0.4673193 0.4756789 0.5036420 0.5127315 0.5747219 0.5801655 0.8204369 0.8949838 0.9017841 0.9391273 0.9762334 1.0150999 1.0697380 1.1245875 1.1481945 1.1628675 1.1773273 1.1968961 1.2036447 1.2121787 1.2193671 1.2522677 1.2983287 1.3623407 1.4044199 1.4468012 1.4982743 1.5216921 1.5878690 1.6352557 1.6769464 1.6850654 1.7489247 1.7774249 1.8157513 1.8318003 1.8870016 1.9310507 1.9342889 1.9873337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.58000 0.84000 1638 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855245 -3.3850627 -3.3800430 -3.3795886 -3.3762219 -3.3761227 -2.0033979 -2.0033368 -2.0031795 -2.0031674 -2.0029453 -2.0029255 -2.0023921 -2.0023514 -2.0021681 -2.0020756 -1.4522434 -0.4086940 -0.4012334 -0.3660883 -0.2098550 -0.2055188 0.1979479 0.2153326 0.3207281 0.3252360 0.3530143 0.3776905 0.3937375 0.4093353 0.4135588 0.4529396 0.4636103 0.4772579 0.5000260 0.5091566 0.5719313 0.5792359 0.8210863 0.8972823 0.9133717 0.9413126 0.9869202 1.0044064 1.0582601 1.1210967 1.1508936 1.1700650 1.1829762 1.1942890 1.2038418 1.2108494 1.2175462 1.2467999 1.2995696 1.3713289 1.4219790 1.4441776 1.4917696 1.5133523 1.5880779 1.6343520 1.6840925 1.6911663 1.7702618 1.7859714 1.8081846 1.8278642 1.8817110 1.9171761 1.9238549 1.9818564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.60000 0.84000 1639 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850643 -3.3800412 -3.3795665 -3.3762233 -3.3761203 -2.0033786 -2.0033295 -2.0031660 -2.0031615 -2.0029399 -2.0029359 -2.0023910 -2.0023499 -2.0021666 -2.0020799 -1.4522145 -0.4071797 -0.4028619 -0.3660522 -0.2098662 -0.2053452 0.1975149 0.2158699 0.3204809 0.3247867 0.3531871 0.3777887 0.3936760 0.4097675 0.4130732 0.4567993 0.4599702 0.4778423 0.4988234 0.5079253 0.5709721 0.5789443 0.8212564 0.8977213 0.9193967 0.9410393 0.9908033 1.0008741 1.0533877 1.1194853 1.1518681 1.1733632 1.1850050 1.1949797 1.2020781 1.2109034 1.2167714 1.2449790 1.3000661 1.3749913 1.4292389 1.4438445 1.4868328 1.5103968 1.5882726 1.6341949 1.6874418 1.6921887 1.7862052 1.7903408 1.7974824 1.8269022 1.8790746 1.9121144 1.9195472 1.9804293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.88000 0.06000 0.86000 1640 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849927 -3.3845709 -3.3804216 -3.3800045 -3.3766851 -3.3756993 -2.0032312 -2.0031957 -2.0031634 -2.0031539 -2.0031472 -2.0030808 -2.0022757 -2.0022548 -2.0021764 -2.0021172 -1.4599712 -0.3986947 -0.3749746 -0.3598197 -0.2940732 -0.1825421 0.2119141 0.2945234 0.3044639 0.3134720 0.3553339 0.3582984 0.3781583 0.4564176 0.4584274 0.4907428 0.4975337 0.5040640 0.5565946 0.6134556 0.6772684 0.7068844 0.7343066 0.8335774 0.8593877 0.9003521 0.9306737 0.9508094 0.9758437 1.0208468 1.0766954 1.0925873 1.1379389 1.1534674 1.1623036 1.1771540 1.1964900 1.2171320 1.2634190 1.2721962 1.3022285 1.3394496 1.4015469 1.4994512 1.5605074 1.5976219 1.6194834 1.6463917 1.6813856 1.6833404 1.7962675 1.9031307 1.9608524 1.9659386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 956.346 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.90000 0.08000 0.86000 1641 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850365 -3.3845662 -3.3804253 -3.3799614 -3.3766896 -3.3756955 -2.0032431 -2.0031994 -2.0031878 -2.0031547 -2.0031463 -2.0030696 -2.0022818 -2.0022563 -2.0021706 -2.0021367 -1.4600365 -0.3990500 -0.3720685 -0.3615907 -0.2952781 -0.1820621 0.2107119 0.2949277 0.3041743 0.3141948 0.3557789 0.3575104 0.3796557 0.4570197 0.4578325 0.4913406 0.4984004 0.5060856 0.5539328 0.6172695 0.6724227 0.7080028 0.7382573 0.8296409 0.8609712 0.9051984 0.9207287 0.9472113 0.9755721 1.0215533 1.0848907 1.0915068 1.1314830 1.1562327 1.1750350 1.1773244 1.1896166 1.2144288 1.2630055 1.2701121 1.3016105 1.3383908 1.4166124 1.4885599 1.5499850 1.6002077 1.6104163 1.6478797 1.6781957 1.6802971 1.8025934 1.9011331 1.9674695 1.9679472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.18000 0.86000 1642 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846267 -3.3845998 -3.3804020 -3.3803754 -3.3766463 -3.3757358 -2.0032765 -2.0032012 -2.0031812 -2.0031763 -2.0031696 -2.0030780 -2.0023129 -2.0022741 -2.0021930 -2.0021418 -1.4594004 -0.3958150 -0.3882743 -0.3557104 -0.2839857 -0.1865813 0.2218489 0.2885150 0.3069362 0.3111655 0.3469167 0.3640581 0.3704869 0.4539381 0.4609444 0.4855944 0.4900492 0.4927524 0.5715054 0.5937558 0.6946691 0.6966570 0.7237321 0.8403254 0.8651589 0.9032060 0.9588422 0.9733797 0.9808737 1.0214090 1.0584145 1.0836565 1.1027938 1.1457497 1.1637098 1.1693901 1.2111220 1.2373066 1.2693528 1.2820562 1.3003453 1.3477815 1.3509177 1.5372593 1.5984448 1.6289609 1.6327512 1.6530886 1.6970010 1.7223470 1.7668201 1.9122612 1.9251876 1.9275858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.017 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.20000 0.86000 1643 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846373 -3.3844093 -3.3805957 -3.3803701 -3.3766255 -3.3757554 -2.0032956 -2.0032275 -2.0031876 -2.0031791 -2.0031732 -2.0030942 -2.0023328 -2.0022924 -2.0021829 -2.0021433 -1.4590961 -0.3954014 -0.3917535 -0.3556360 -0.2789413 -0.1886165 0.2265449 0.2845790 0.3082214 0.3117706 0.3399447 0.3667388 0.3693324 0.4529284 0.4617564 0.4829546 0.4858860 0.4891841 0.5761318 0.5874366 0.6882427 0.6930427 0.7319988 0.8412402 0.8680644 0.9090200 0.9597362 0.9767202 0.9902362 1.0244343 1.0595508 1.0690789 1.1030611 1.1326941 1.1602527 1.1745308 1.2219933 1.2436070 1.2728640 1.2846443 1.2962044 1.3396495 1.3570019 1.5399644 1.6055119 1.6220768 1.6572583 1.6647307 1.6993562 1.7404337 1.7676217 1.8960724 1.9047017 1.9347315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.22000 0.86000 1644 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846624 -3.3841722 -3.3808341 -3.3803496 -3.3766010 -3.3757775 -2.0032927 -2.0032361 -2.0031815 -2.0031700 -2.0031649 -2.0030874 -2.0023310 -2.0022935 -2.0021844 -2.0021382 -1.4587427 -0.3985605 -0.3912347 -0.3561730 -0.2733512 -0.1908734 0.2311484 0.2804638 0.3096784 0.3130809 0.3314554 0.3685924 0.3699219 0.4517125 0.4622708 0.4799969 0.4814014 0.4858316 0.5796971 0.5820378 0.6789824 0.6892110 0.7429093 0.8444957 0.8695091 0.9127863 0.9598242 0.9729362 1.0065204 1.0249206 1.0505347 1.0717985 1.1058705 1.1188957 1.1610306 1.1794182 1.2334642 1.2499681 1.2769894 1.2851350 1.2934579 1.3360269 1.3653305 1.5362011 1.5961772 1.6269295 1.6749201 1.6869809 1.7034212 1.7549271 1.7772324 1.8787337 1.8855664 1.9400928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.24000 0.86000 1645 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846915 -3.3839056 -3.3811039 -3.3803266 -3.3765738 -3.3758033 -2.0032998 -2.0032460 -2.0031942 -2.0031693 -2.0031640 -2.0030889 -2.0023362 -2.0022876 -2.0021849 -2.0021400 -1.4583463 -0.4026341 -0.3893225 -0.3572400 -0.2673906 -0.1932652 0.2346806 0.2772803 0.3107975 0.3146806 0.3229033 0.3683585 0.3729862 0.4500945 0.4622442 0.4768077 0.4770540 0.4825607 0.5770435 0.5827194 0.6692880 0.6850228 0.7538494 0.8503831 0.8699533 0.9125474 0.9535574 0.9766744 1.0128598 1.0267816 1.0470641 1.0811338 1.0921140 1.1277537 1.1630107 1.1840201 1.2442298 1.2556972 1.2789003 1.2822909 1.2962554 1.3349659 1.3751085 1.5277087 1.5755000 1.6363978 1.6877325 1.7041922 1.7224510 1.7645250 1.7903001 1.8615819 1.8736709 1.9356563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.26000 0.86000 1646 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847223 -3.3836131 -3.3813994 -3.3803013 -3.3765437 -3.3758305 -2.0033081 -2.0032612 -2.0031922 -2.0031595 -2.0031521 -2.0030751 -2.0023289 -2.0022754 -2.0021708 -2.0021277 -1.4579135 -0.4065057 -0.3871076 -0.3587543 -0.2612198 -0.1957006 0.2358505 0.2763425 0.3074809 0.3158536 0.3195897 0.3679422 0.3762617 0.4478433 0.4614272 0.4731832 0.4735031 0.4794304 0.5734338 0.5842752 0.6597695 0.6806801 0.7635083 0.8587569 0.8694416 0.9084859 0.9462560 0.9814823 1.0046932 1.0329736 1.0535861 1.0822335 1.0918552 1.1446099 1.1661237 1.1885590 1.2538402 1.2595880 1.2758414 1.2843986 1.3024600 1.3361630 1.3861157 1.5156638 1.5512199 1.6433237 1.6934995 1.7237242 1.7487636 1.7660496 1.8044135 1.8511568 1.8696813 1.9243998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.28000 0.86000 1647 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847561 -3.3833009 -3.3817153 -3.3802737 -3.3765116 -3.3758601 -2.0033028 -2.0032749 -2.0031847 -2.0031646 -2.0031359 -2.0030590 -2.0023132 -2.0022798 -2.0021650 -2.0021213 -1.4574515 -0.4100056 -0.3847559 -0.3606415 -0.2549837 -0.1980894 0.2339971 0.2779351 0.2989290 0.3179212 0.3216807 0.3672360 0.3795929 0.4447828 0.4596507 0.4699054 0.4702132 0.4765853 0.5707413 0.5848060 0.6508084 0.6760755 0.7710316 0.8674313 0.8691843 0.9019692 0.9419065 0.9807266 0.9966974 1.0319863 1.0651777 1.0863736 1.1047287 1.1625098 1.1703672 1.1929949 1.2582496 1.2633426 1.2765592 1.2865894 1.3105810 1.3386947 1.3980351 1.5006295 1.5255788 1.6480251 1.6972269 1.7445449 1.7513776 1.7797246 1.8204535 1.8474810 1.8735142 1.9136555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.30000 0.86000 1648 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847919 -3.3829728 -3.3820493 -3.3802446 -3.3764785 -3.3758910 -2.0033036 -2.0032910 -2.0031804 -2.0031686 -2.0031165 -2.0030447 -2.0023158 -2.0022787 -2.0021632 -2.0021190 -1.4569682 -0.4130627 -0.3823525 -0.3628348 -0.2488152 -0.2003455 0.2298428 0.2787844 0.2925018 0.3206647 0.3248008 0.3661589 0.3828858 0.4409161 0.4569428 0.4669443 0.4670880 0.4742666 0.5687318 0.5843870 0.6427453 0.6708687 0.7760355 0.8638916 0.8791859 0.8971258 0.9392575 0.9728849 0.9925601 1.0319633 1.0778356 1.0994709 1.1202053 1.1711628 1.1832070 1.1974028 1.2524821 1.2728557 1.2808929 1.2887836 1.3199348 1.3429950 1.4103634 1.4831991 1.5001203 1.6512451 1.7009751 1.7313821 1.7651076 1.8033536 1.8393019 1.8473814 1.8774616 1.9129435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 626.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.32000 0.86000 1649 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3826341 -3.3823943 -3.3802146 -3.3764440 -3.3759230 -2.0033066 -2.0032961 -2.0031878 -2.0031701 -2.0030904 -2.0030268 -2.0023136 -2.0022719 -2.0021593 -2.0021072 -1.4564712 -0.4156341 -0.3799674 -0.3652769 -0.2428354 -0.2023914 0.2245944 0.2725493 0.2943926 0.3237336 0.3283346 0.3647147 0.3860395 0.4364612 0.4534645 0.4639051 0.4642464 0.4727021 0.5669225 0.5831458 0.6358913 0.6645497 0.7787445 0.8588877 0.8822474 0.9020791 0.9336930 0.9639705 0.9942931 1.0364506 1.0889251 1.1173894 1.1368383 1.1747503 1.1974218 1.2026790 1.2454452 1.2814014 1.2855409 1.2930870 1.3295784 1.3499995 1.4227823 1.4646789 1.4759189 1.6536259 1.7043759 1.7104679 1.7803161 1.8181519 1.8511968 1.8597004 1.8767970 1.9246384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 786.696 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.34000 0.86000 1650 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848660 -3.3827449 -3.3822900 -3.3801843 -3.3764088 -3.3759555 -2.0033098 -2.0032919 -2.0031883 -2.0031699 -2.0030490 -2.0030136 -2.0023133 -2.0022708 -2.0021533 -2.0020967 -1.4559688 -0.4176934 -0.3776649 -0.3679163 -0.2371554 -0.2041646 0.2191524 0.2631595 0.3000768 0.3269860 0.3320958 0.3630133 0.3889300 0.4317001 0.4494045 0.4606415 0.4617984 0.4718830 0.5646877 0.5812054 0.6304426 0.6566157 0.7799547 0.8538148 0.8811259 0.9098903 0.9267628 0.9591419 1.0024685 1.0442569 1.0984852 1.1375154 1.1531104 1.1775496 1.2040091 1.2123953 1.2375725 1.2853520 1.2889736 1.3030399 1.3389469 1.3604193 1.4350116 1.4473691 1.4540092 1.6554822 1.6879636 1.7096684 1.7929170 1.8163434 1.8595610 1.8724342 1.8857169 1.9359954 1.9856043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.36000 0.86000 1651 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830964 -3.3819456 -3.3801543 -3.3763738 -3.3759876 -2.0033180 -2.0032966 -2.0031784 -2.0031686 -2.0030343 -2.0030023 -2.0023078 -2.0022748 -2.0021506 -2.0020921 -1.4554688 -0.4192279 -0.3755042 -0.3707054 -0.2318715 -0.2056216 0.2140878 0.2535179 0.3062474 0.3302664 0.3358846 0.3613114 0.3914164 0.4268876 0.4449779 0.4571808 0.4599359 0.4716208 0.5614929 0.5786622 0.6262935 0.6468266 0.7807378 0.8500181 0.8812098 0.9028531 0.9311343 0.9599307 1.0154618 1.0546289 1.1073610 1.1575497 1.1676603 1.1796551 1.2079409 1.2197688 1.2296721 1.2868873 1.2914420 1.3139331 1.3482507 1.3737926 1.4287384 1.4414514 1.4472569 1.6543201 1.6712574 1.7137772 1.8021616 1.8071183 1.8524579 1.8833106 1.9023265 1.9432526 1.9791830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.38000 0.86000 1652 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849400 -3.3834423 -3.3816074 -3.3801246 -3.3763392 -3.3760195 -2.0033237 -2.0033009 -2.0031755 -2.0031642 -2.0030215 -2.0029811 -2.0022912 -2.0022766 -2.0021409 -2.0020876 -1.4549792 -0.4202351 -0.3738010 -0.3733376 -0.2270626 -0.2067422 0.2097695 0.2442360 0.3120484 0.3333121 0.3393665 0.3601058 0.3933654 0.4222299 0.4404120 0.4536877 0.4588012 0.4717222 0.5571008 0.5755275 0.6228970 0.6353930 0.7820431 0.8484069 0.8831458 0.8914713 0.9340389 0.9692655 1.0311556 1.0671039 1.1159144 1.1745774 1.1785982 1.1827685 1.2111711 1.2178410 1.2274643 1.2867963 1.2935851 1.3203668 1.3589079 1.3839369 1.4146160 1.4432367 1.4584987 1.6413853 1.6689779 1.7177599 1.7920089 1.8086715 1.8382579 1.8863911 1.9181860 1.9548665 1.9717318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.40000 0.86000 1653 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3837786 -3.3812808 -3.3800961 -3.3763059 -3.3760504 -2.0033448 -2.0033033 -2.0031777 -2.0031654 -2.0030112 -2.0029814 -2.0022953 -2.0022848 -2.0021400 -2.0020838 -1.4545075 -0.4207233 -0.3766287 -0.3717417 -0.2227839 -0.2075329 0.2064366 0.2355359 0.3171185 0.3356199 0.3421619 0.3601768 0.3946785 0.4178904 0.4359184 0.4503114 0.4584847 0.4720391 0.5516208 0.5716710 0.6193847 0.6230122 0.7845396 0.8494882 0.8813212 0.8872794 0.9328903 0.9841447 1.0478786 1.0811233 1.1243384 1.1777092 1.1853091 1.1945496 1.2087864 1.2156652 1.2273967 1.2850946 1.2958441 1.3225894 1.3709219 1.3744246 1.4236518 1.4566158 1.4695521 1.6250446 1.6736747 1.7211889 1.7779986 1.7931422 1.8372062 1.8807188 1.9329387 1.9533528 1.9788924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.42000 0.86000 1654 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850091 -3.3840976 -3.3809702 -3.3800688 -3.3762737 -3.3760797 -2.0033540 -2.0033063 -2.0031757 -2.0031638 -2.0029978 -2.0029702 -2.0022969 -2.0022860 -2.0021398 -2.0020762 -1.4540609 -0.4207105 -0.3796706 -0.3702269 -0.2190620 -0.2080266 0.2042296 0.2275418 0.3212569 0.3364365 0.3443413 0.3620951 0.3953538 0.4140267 0.4316779 0.4472014 0.4590226 0.4724635 0.5453631 0.5667360 0.6107194 0.6150030 0.7886609 0.8531581 0.8745475 0.8922634 0.9310787 1.0003626 1.0648080 1.0958155 1.1326636 1.1727531 1.1887851 1.2024895 1.2045445 1.2180761 1.2262053 1.2833247 1.2994442 1.3246319 1.3537809 1.3874551 1.4430836 1.4754214 1.4837689 1.6107025 1.6808403 1.7232119 1.7646116 1.7662044 1.8444427 1.8711997 1.9312558 1.9550806 1.9949668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 719.408 Mflops Seclr4(Backtransform (CPU)) : 0.040 199.336 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.44000 0.86000 1655 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850406 -3.3843968 -3.3806804 -3.3800434 -3.3762444 -3.3761071 -2.0033767 -2.0033097 -2.0031756 -2.0031631 -2.0029610 -2.0029513 -2.0022941 -2.0022776 -2.0021328 -2.0020654 -1.4536461 -0.4202238 -0.3827463 -0.3689563 -0.2158964 -0.2082774 0.2031945 0.2203347 0.3243040 0.3355543 0.3463638 0.3655032 0.3954807 0.4107771 0.4278046 0.4444893 0.4603554 0.4729052 0.5386627 0.5601222 0.5998471 0.6093419 0.7944825 0.8578843 0.8719809 0.8980962 0.9303658 1.0159245 1.0815322 1.1096014 1.1400406 1.1640014 1.1842906 1.2030404 1.2071366 1.2172624 1.2274956 1.2830430 1.3038807 1.3272078 1.3377298 1.4032298 1.4625072 1.4884827 1.5096940 1.5994377 1.6894188 1.7216517 1.7376844 1.7543929 1.8488741 1.8639419 1.9146525 1.9677931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 399.854 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.46000 0.86000 1656 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850696 -3.3846684 -3.3804171 -3.3800205 -3.3762172 -3.3761321 -2.0033789 -2.0033187 -2.0031733 -2.0031660 -2.0029547 -2.0029380 -2.0023251 -2.0023067 -2.0021362 -2.0020733 -1.4532691 -0.4192983 -0.3858346 -0.3679251 -0.2132696 -0.2083439 0.2032804 0.2139775 0.3260695 0.3337325 0.3482801 0.3695496 0.3952421 0.4083116 0.4243511 0.4423552 0.4623557 0.4732788 0.5318024 0.5513948 0.5914035 0.6026168 0.8014294 0.8609836 0.8758506 0.9040304 0.9320651 1.0294054 1.0972796 1.1203692 1.1437723 1.1533391 1.1782683 1.2033333 1.2069243 1.2157516 1.2289182 1.2847179 1.3023129 1.3245196 1.3392666 1.4183781 1.4776893 1.5018627 1.5405400 1.5920459 1.6972411 1.7103543 1.7151187 1.7505818 1.8431536 1.8655142 1.8983099 1.9762522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.48000 0.86000 1657 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850955 -3.3849104 -3.3801836 -3.3799998 -3.3761938 -3.3761547 -2.0034012 -2.0033349 -2.0031768 -2.0031677 -2.0029501 -2.0029371 -2.0023489 -2.0023364 -2.0021570 -2.0020809 -1.4529356 -0.4179760 -0.3889177 -0.3671162 -0.2111855 -0.2082477 0.2042945 0.2085609 0.3263531 0.3318237 0.3499976 0.3734741 0.3948213 0.4068254 0.4213176 0.4410092 0.4648280 0.4734953 0.5249719 0.5409715 0.5855136 0.5953749 0.8081983 0.8645382 0.8830824 0.9101732 0.9371334 1.0389341 1.1091146 1.1260367 1.1392097 1.1477074 1.1771510 1.2018045 1.2055542 1.2148518 1.2285377 1.2875243 1.2902836 1.3304778 1.3498660 1.4312963 1.4873517 1.5165368 1.5720355 1.5897472 1.6849477 1.6954829 1.7148120 1.7521888 1.8352048 1.8632392 1.8895063 1.9773846 1.9977895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.50000 0.86000 1658 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851182 -3.3851180 -3.3799829 -3.3799823 -3.3761739 -3.3761731 -2.0034037 -2.0033374 -2.0031726 -2.0031689 -2.0029367 -2.0029305 -2.0023694 -2.0023484 -2.0021523 -2.0020811 -1.4526502 -0.4163041 -0.3919796 -0.3665041 -0.2097798 -0.2078617 0.2036219 0.2064832 0.3253008 0.3301862 0.3515065 0.3766884 0.3943697 0.4064603 0.4186891 0.4407307 0.4675575 0.4734543 0.5182323 0.5300788 0.5815541 0.5883012 0.8133032 0.8717118 0.8889684 0.9179952 0.9454777 1.0420577 1.1061318 1.1317710 1.1349874 1.1497082 1.1780074 1.2001092 1.2036039 1.2146374 1.2276608 1.2760582 1.2916480 1.3409543 1.3647332 1.4407131 1.4932329 1.5282016 1.5860236 1.6089362 1.6642744 1.6847192 1.7225125 1.7574153 1.8291014 1.8518749 1.8911323 1.9713163 1.9831767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.52000 0.86000 1659 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851359 -3.3799678 -3.3798177 -3.3761893 -3.3761560 -2.0033824 -2.0033378 -2.0031715 -2.0031662 -2.0029349 -2.0029207 -2.0023654 -2.0023527 -2.0021553 -2.0020765 -1.4524170 -0.4143359 -0.3950020 -0.3660601 -0.2092067 -0.2070291 0.2000843 0.2086036 0.3236828 0.3285656 0.3528020 0.3788525 0.3939792 0.4071164 0.4164559 0.4418557 0.4700050 0.4732303 0.5114054 0.5202452 0.5788163 0.5820649 0.8162237 0.8825407 0.8924484 0.9276378 0.9564220 1.0371573 1.0926315 1.1283038 1.1471702 1.1537555 1.1764721 1.2004394 1.2022033 1.2148751 1.2262713 1.2637394 1.2950148 1.3526186 1.3831397 1.4463373 1.4959456 1.5327802 1.5894761 1.6376571 1.6506032 1.6767507 1.7304223 1.7656655 1.8247456 1.8395537 1.8944457 1.9588747 1.9656200 1.9997833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.54000 0.86000 1660 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854193 -3.3851505 -3.3799568 -3.3796930 -3.3762013 -3.3761433 -2.0034081 -2.0033400 -2.0031759 -2.0031698 -2.0029467 -2.0029313 -2.0023851 -2.0023674 -2.0021664 -2.0020790 -1.4522392 -0.4121338 -0.3979580 -0.3657565 -0.2090701 -0.2061335 0.1973485 0.2108516 0.3221827 0.3268608 0.3538441 0.3800158 0.3936811 0.4083290 0.4146243 0.4446487 0.4698963 0.4744028 0.5044884 0.5128208 0.5761848 0.5778442 0.8175341 0.8906789 0.8995367 0.9366322 0.9693710 1.0262306 1.0768194 1.1259644 1.1565106 1.1597803 1.1757218 1.1980297 1.2040289 1.2140184 1.2238598 1.2536510 1.2976521 1.3637374 1.4037452 1.4489007 1.4952223 1.5287808 1.5926149 1.6371785 1.6671026 1.6748238 1.7397288 1.7756095 1.8203835 1.8296499 1.8952908 1.9405597 1.9495908 1.9890791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.56000 0.86000 1661 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855076 -3.3851595 -3.3799494 -3.3796077 -3.3762096 -3.3761345 -2.0034054 -2.0033403 -2.0031800 -2.0031685 -2.0029425 -2.0029262 -2.0023935 -2.0023602 -2.0021664 -2.0020785 -1.4521193 -0.4097914 -0.4007836 -0.3655689 -0.2090557 -0.2054721 0.1955192 0.2126888 0.3211248 0.3253513 0.3545784 0.3805255 0.3934874 0.4095428 0.4132176 0.4491004 0.4667596 0.4765166 0.4988577 0.5079285 0.5729963 0.5764023 0.8180077 0.8918583 0.9134168 0.9421407 0.9831917 1.0138072 1.0614617 1.1231979 1.1601166 1.1690389 1.1786925 1.1944809 1.2059177 1.2128792 1.2203270 1.2470448 1.2994341 1.3733150 1.4240412 1.4501231 1.4915151 1.5188782 1.5944376 1.6329338 1.6770845 1.6828750 1.7554640 1.7849630 1.8129726 1.8227466 1.8935267 1.9240751 1.9361433 1.9824641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.58000 0.86000 1662 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855522 -3.3851642 -3.3799457 -3.3795639 -3.3762135 -3.3761301 -2.0033848 -2.0033479 -2.0031777 -2.0031652 -2.0029384 -2.0029303 -2.0023972 -2.0023533 -2.0021644 -2.0020793 -1.4520590 -0.4076322 -0.4031783 -0.3654797 -0.2090648 -0.2051292 0.1946039 0.2137230 0.3206049 0.3244422 0.3549577 0.3806951 0.3933923 0.4104024 0.4122954 0.4545001 0.4619469 0.4778818 0.4959563 0.5053481 0.5712274 0.5758380 0.8181362 0.8920325 0.9249431 0.9427021 0.9948719 1.0043218 1.0503457 1.1209640 1.1622042 1.1750621 1.1831114 1.1917453 1.2053628 1.2120718 1.2177580 1.2440938 1.3002841 1.3790754 1.4374053 1.4531021 1.4859749 1.5100904 1.5951390 1.6315266 1.6817899 1.6868062 1.7771121 1.7907655 1.7988542 1.8193356 1.8908045 1.9171733 1.9264099 1.9793147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 872.221 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.90000 0.06000 0.88000 1663 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850101 -3.3846565 -3.3803349 -3.3799847 -3.3766971 -3.3756885 -2.0032297 -2.0031918 -2.0031652 -2.0031475 -2.0031465 -2.0030789 -2.0022557 -2.0022512 -2.0021694 -2.0021161 -1.4601656 -0.3994082 -0.3711289 -0.3600074 -0.2982324 -0.1811473 0.2083750 0.2970495 0.3039064 0.3133637 0.3566929 0.3599656 0.3788778 0.4567654 0.4576050 0.4922114 0.5008092 0.5073417 0.5533795 0.6166076 0.6809667 0.7103377 0.7339369 0.8288240 0.8587872 0.8975478 0.9175442 0.9510090 0.9760895 1.0130944 1.0864161 1.0995834 1.1350132 1.1615548 1.1700930 1.1732073 1.1938614 1.2110834 1.2583083 1.2681236 1.3005701 1.3448661 1.4078246 1.4961890 1.5546555 1.5941343 1.6082944 1.6302137 1.6675693 1.6742362 1.8109440 1.9092318 1.9711626 1.9785833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.92000 0.08000 0.88000 1664 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850318 -3.3846537 -3.3803373 -3.3799637 -3.3766995 -3.3756861 -2.0032516 -2.0031895 -2.0031525 -2.0031520 -2.0031480 -2.0030774 -2.0022718 -2.0022403 -2.0021660 -2.0021178 -1.4601995 -0.3995905 -0.3694440 -0.3610522 -0.2988932 -0.1809094 0.2077536 0.2971859 0.3038085 0.3137599 0.3563191 0.3601548 0.3796634 0.4570064 0.4573459 0.4924977 0.5012547 0.5085131 0.5520068 0.6182948 0.6787406 0.7108552 0.7363140 0.8263999 0.8593904 0.9021134 0.9107945 0.9489909 0.9758710 1.0134492 1.0936801 1.0963203 1.1310916 1.1638236 1.1712851 1.1829037 1.1855337 1.2104111 1.2575488 1.2671189 1.3000387 1.3444407 1.4163792 1.4897153 1.5491746 1.5991203 1.5999545 1.6307238 1.6657616 1.6729669 1.8145173 1.9082480 1.9747003 1.9790705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.16000 0.88000 1665 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847026 -3.3846810 -3.3803174 -3.3802965 -3.3766642 -3.3757192 -2.0032631 -2.0031949 -2.0031744 -2.0031692 -2.0031609 -2.0030709 -2.0022744 -2.0022533 -2.0021824 -2.0021357 -1.4596694 -0.3967934 -0.3838319 -0.3561015 -0.2890231 -0.1845338 0.2171135 0.2925299 0.3054940 0.3110822 0.3527400 0.3616354 0.3720221 0.4549767 0.4597225 0.4879151 0.4939127 0.4964092 0.5665250 0.6000203 0.6979163 0.7017521 0.7187699 0.8417419 0.8616622 0.8956290 0.9565474 0.9603127 0.9814037 1.0176074 1.0591268 1.0970922 1.1086953 1.1519575 1.1636997 1.1699275 1.2035893 1.2288529 1.2657827 1.2790969 1.3021095 1.3501724 1.3546758 1.5347563 1.5932514 1.6167584 1.6206526 1.6436986 1.6906107 1.7034132 1.7750504 1.9207456 1.9368599 1.9436347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.18000 0.88000 1666 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847129 -3.3845056 -3.3804953 -3.3802901 -3.3766449 -3.3757369 -2.0032700 -2.0032017 -2.0031770 -2.0031761 -2.0031655 -2.0030745 -2.0022910 -2.0022735 -2.0021661 -2.0021384 -1.4593819 -0.3954132 -0.3884131 -0.3560612 -0.2840660 -0.1864040 0.2217721 0.2886886 0.3066579 0.3116036 0.3458748 0.3641541 0.3710262 0.4541378 0.4606058 0.4855049 0.4895084 0.4929182 0.5710090 0.5937784 0.6917685 0.6980525 0.7259603 0.8428015 0.8653281 0.9015213 0.9605316 0.9725078 0.9791536 1.0252340 1.0558063 1.0786629 1.1086655 1.1403004 1.1657090 1.1693647 1.2136494 1.2357837 1.2698830 1.2827444 1.2993901 1.3422055 1.3564791 1.5392657 1.6001154 1.6140705 1.6464541 1.6544124 1.6970517 1.7233253 1.7665342 1.9119182 1.9154615 1.9432573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.20000 0.88000 1667 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847373 -3.3842857 -3.3807184 -3.3802717 -3.3766228 -3.3757576 -2.0032903 -2.0032299 -2.0031819 -2.0031759 -2.0031596 -2.0030918 -2.0023200 -2.0022909 -2.0021772 -2.0021412 -1.4590407 -0.3949065 -0.3917468 -0.3566421 -0.2784917 -0.1885342 0.2267213 0.2842077 0.3082043 0.3128271 0.3371533 0.3669575 0.3707038 0.4531090 0.4613194 0.4827199 0.4847695 0.4894836 0.5747088 0.5880114 0.6820140 0.6942393 0.7368450 0.8451465 0.8678710 0.9071768 0.9594141 0.9755746 0.9903231 1.0290804 1.0519640 1.0693977 1.1121423 1.1238464 1.1649892 1.1745261 1.2245092 1.2419769 1.2742764 1.2858661 1.2944393 1.3371596 1.3622845 1.5371511 1.5935238 1.6212293 1.6678939 1.6763423 1.7008514 1.7410058 1.7671715 1.8888725 1.8983013 1.9497536 1.9980790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.22000 0.88000 1668 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847641 -3.3840331 -3.3809734 -3.3802495 -3.3765964 -3.3757810 -2.0032827 -2.0032388 -2.0031805 -2.0031666 -2.0031356 -2.0030847 -2.0023181 -2.0022930 -2.0021682 -2.0021332 -1.4586516 -0.3982492 -0.3907843 -0.3577570 -0.2724864 -0.1908414 0.2312399 0.2800323 0.3099715 0.3145078 0.3275096 0.3699671 0.3705926 0.4517589 0.4616515 0.4796656 0.4801263 0.4860248 0.5773915 0.5830364 0.6719554 0.6899267 0.7483477 0.8493581 0.8696211 0.9099254 0.9538041 0.9778173 1.0048559 1.0267824 1.0449381 1.0778502 1.1006309 1.1258218 1.1660314 1.1796142 1.2349711 1.2489793 1.2785134 1.2851820 1.2936310 1.3361810 1.3696769 1.5303366 1.5774448 1.6321830 1.6853061 1.7016573 1.7094899 1.7547785 1.7763882 1.8645484 1.8852362 1.9455460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.24000 0.88000 1669 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847946 -3.3837534 -3.3812560 -3.3802253 -3.3765679 -3.3758083 -2.0032928 -2.0032503 -2.0031898 -2.0031702 -2.0031463 -2.0030834 -2.0023191 -2.0022697 -2.0021791 -2.0021284 -1.4582212 -0.4022358 -0.3886915 -0.3593190 -0.2662172 -0.1932373 0.2341791 0.2774185 0.3104718 0.3158638 0.3196147 0.3703241 0.3731650 0.4498661 0.4613402 0.4758309 0.4764339 0.4826113 0.5778341 0.5801676 0.6621850 0.6853848 0.7592239 0.8551475 0.8708601 0.9088713 0.9461663 0.9817186 1.0048481 1.0311901 1.0461949 1.0865457 1.0897967 1.1393575 1.1677588 1.1846204 1.2441205 1.2556537 1.2787149 1.2831542 1.2990013 1.3370326 1.3782098 1.5198647 1.5569107 1.6407847 1.6957719 1.7165141 1.7385815 1.7633879 1.7889327 1.8455673 1.8764691 1.9313109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 991.160 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.26000 0.88000 1670 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834508 -3.3815623 -3.3801986 -3.3765366 -3.3758367 -2.0032926 -2.0032679 -2.0031834 -2.0031630 -2.0031326 -2.0030682 -2.0022991 -2.0022658 -2.0021611 -2.0021191 -1.4577567 -0.4059574 -0.3863626 -0.3612494 -0.2598318 -0.1956323 0.2343257 0.2775456 0.3032664 0.3169214 0.3202843 0.3697650 0.3764290 0.4472277 0.4601667 0.4720596 0.4731428 0.4794152 0.5750096 0.5805249 0.6530174 0.6806303 0.7685774 0.8614355 0.8717899 0.9042507 0.9407303 0.9813235 0.9971245 1.0342113 1.0570519 1.0866997 1.1001384 1.1565585 1.1703073 1.1894596 1.2523761 1.2602052 1.2762835 1.2853924 1.3068013 1.3392248 1.3877442 1.5062303 1.5338375 1.6473853 1.6982020 1.7400760 1.7591819 1.7671605 1.8052483 1.8368723 1.8743605 1.9157529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.28000 0.88000 1671 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848626 -3.3831296 -3.3818889 -3.3801704 -3.3765041 -3.3758669 -2.0032933 -2.0032848 -2.0031773 -2.0031680 -2.0031120 -2.0030435 -2.0023010 -2.0022582 -2.0021594 -2.0021113 -1.4572657 -0.4092847 -0.3839318 -0.3634796 -0.2534633 -0.1979383 0.2315267 0.2798660 0.2936724 0.3196612 0.3231578 0.3687854 0.3797035 0.4437574 0.4580091 0.4687302 0.4699108 0.4766678 0.5725137 0.5804577 0.6447187 0.6754480 0.7757107 0.8647907 0.8736246 0.8992072 0.9380467 0.9738496 0.9920714 1.0335028 1.0735505 1.0980665 1.1117775 1.1712400 1.1766143 1.1942447 1.2579498 1.2616692 1.2790259 1.2874550 1.3158011 1.3426486 1.3978355 1.4896817 1.5098655 1.6524682 1.7006197 1.7412978 1.7638017 1.7933402 1.8249464 1.8370239 1.8769345 1.9067197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.30000 0.88000 1672 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848994 -3.3827962 -3.3822291 -3.3801416 -3.3764701 -3.3758986 -2.0033002 -2.0032926 -2.0031878 -2.0031709 -2.0031009 -2.0030560 -2.0023204 -2.0022640 -2.0021678 -2.0021097 -1.4567564 -0.4121604 -0.3814775 -0.3659495 -0.2472346 -0.2000741 0.2268304 0.2775285 0.2905344 0.3228775 0.3265331 0.3673591 0.3829077 0.4395751 0.4549311 0.4654868 0.4668663 0.4746333 0.5703830 0.5796804 0.6375584 0.6694056 0.7803314 0.8622720 0.8754964 0.9003310 0.9343562 0.9618472 0.9936291 1.0364318 1.0895885 1.1141118 1.1257857 1.1746704 1.1923760 1.1989874 1.2521937 1.2716086 1.2837063 1.2900267 1.3252672 1.3478407 1.4081523 1.4710168 1.4862372 1.6565114 1.7026295 1.7209301 1.7812033 1.8142132 1.8372479 1.8500704 1.8752948 1.9145084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.32000 0.88000 1673 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849366 -3.3825779 -3.3824539 -3.3801115 -3.3764351 -3.3759306 -2.0033077 -2.0032961 -2.0031888 -2.0031707 -2.0030838 -2.0030329 -2.0023180 -2.0022722 -2.0021631 -2.0021059 -1.4562369 -0.4145505 -0.3790671 -0.3686043 -0.2412587 -0.2019688 0.2213868 0.2681033 0.2956083 0.3263056 0.3302573 0.3655522 0.3859357 0.4349359 0.4511124 0.4620393 0.4641559 0.4734021 0.5681029 0.5782791 0.6317554 0.6619728 0.7827723 0.8566831 0.8761348 0.9073346 0.9263377 0.9526497 1.0021814 1.0428615 1.1027018 1.1323082 1.1423592 1.1773694 1.2013311 1.2080799 1.2452336 1.2805891 1.2886151 1.2963417 1.3348356 1.3554095 1.4185146 1.4523036 1.4635534 1.6597014 1.6934362 1.7118423 1.7946980 1.8192766 1.8472915 1.8692008 1.8791900 1.9323402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.34000 0.88000 1674 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849737 -3.3829297 -3.3821086 -3.3800813 -3.3763999 -3.3759628 -2.0033132 -2.0032920 -2.0031791 -2.0031665 -2.0030408 -2.0029978 -2.0022992 -2.0022718 -2.0021443 -2.0020944 -1.4557157 -0.4164357 -0.3767635 -0.3713950 -0.2356395 -0.2035681 0.2159791 0.2578834 0.3020163 0.3297957 0.3341910 0.3635422 0.3886654 0.4301094 0.4467781 0.4583647 0.4619083 0.4728364 0.5651000 0.5763480 0.6273096 0.6527322 0.7839291 0.8513504 0.8775899 0.9067108 0.9226241 0.9503130 1.0157035 1.0519976 1.1131532 1.1508068 1.1600979 1.1796912 1.2059176 1.2176131 1.2379465 1.2845130 1.2927018 1.3086032 1.3440684 1.3657580 1.4284764 1.4362256 1.4433877 1.6595370 1.6765915 1.7151653 1.8061101 1.8112397 1.8513874 1.8873552 1.8936283 1.9452625 1.9830879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1113.210 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.36000 0.88000 1675 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850104 -3.3832790 -3.3817670 -3.3800515 -3.3763649 -3.3759949 -2.0033213 -2.0032980 -2.0031779 -2.0031612 -2.0030258 -2.0029812 -2.0022957 -2.0022732 -2.0021411 -2.0020895 -1.4552010 -0.4178098 -0.3747223 -0.3741781 -0.2304677 -0.2048381 0.2111046 0.2479636 0.3082957 0.3331791 0.3380563 0.3617109 0.3909677 0.4253136 0.4421767 0.4545849 0.4602513 0.4727311 0.5610009 0.5739386 0.6238266 0.6416185 0.7848918 0.8481928 0.8802761 0.8952419 0.9247387 0.9567634 1.0319049 1.0635446 1.1221865 1.1669133 1.1776712 1.1812821 1.2099760 1.2219577 1.2313011 1.2853315 1.2959330 1.3201591 1.3538005 1.3776954 1.4180607 1.4348628 1.4396880 1.6461781 1.6741421 1.7198483 1.7986663 1.8156624 1.8454699 1.8993003 1.9096220 1.9491194 1.9757147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.38000 0.88000 1676 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850470 -3.3836209 -3.3814341 -3.3800226 -3.3763308 -3.3760262 -2.0033321 -2.0033001 -2.0031764 -2.0031637 -2.0030177 -2.0029815 -2.0022941 -2.0022781 -2.0021389 -2.0020866 -1.4547008 -0.4186765 -0.3772652 -0.3726392 -0.2258156 -0.2057679 0.2070857 0.2386051 0.3139602 0.3361365 0.3413865 0.3607783 0.3927215 0.4207253 0.4375464 0.4508512 0.4593138 0.4729143 0.5557827 0.5710147 0.6205140 0.6290510 0.7865806 0.8480615 0.8816801 0.8867054 0.9237796 0.9698917 1.0490060 1.0772031 1.1303869 1.1791369 1.1815468 1.1925816 1.2143564 1.2175841 1.2295786 1.2842073 1.2987073 1.3254425 1.3661259 1.3797880 1.4116916 1.4409498 1.4497820 1.6285685 1.6787629 1.7246295 1.7847252 1.8167055 1.8363025 1.8980709 1.9246206 1.9593502 1.9654530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.40000 0.88000 1677 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850821 -3.3839493 -3.3811151 -3.3799948 -3.3762979 -3.3760564 -2.0033520 -2.0033051 -2.0031760 -2.0031644 -2.0030080 -2.0029797 -2.0022966 -2.0022857 -2.0021399 -2.0020821 -1.4542228 -0.4190496 -0.3802475 -0.3709216 -0.2217325 -0.2063708 0.2041275 0.2299399 0.3187415 0.3379652 0.3438477 0.3617206 0.3938671 0.4164984 0.4330984 0.4473090 0.4591738 0.4732636 0.5496746 0.5673551 0.6154845 0.6169041 0.7896338 0.8511107 0.8746301 0.8898716 0.9223207 0.9854481 1.0658108 1.0924237 1.1381328 1.1795682 1.1872832 1.2004543 1.2107414 1.2215546 1.2274085 1.2822262 1.3021244 1.3273880 1.3626763 1.3813744 1.4268029 1.4547657 1.4632300 1.6127307 1.6854691 1.7287772 1.7707535 1.7961026 1.8408267 1.8895166 1.9347500 1.9493229 1.9807507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 633.673 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.42000 0.88000 1678 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851151 -3.3842590 -3.3808144 -3.3799688 -3.3762671 -3.3760849 -2.0033559 -2.0033095 -2.0031762 -2.0031642 -2.0029814 -2.0029629 -2.0023052 -2.0022942 -2.0021338 -2.0020731 -1.4537743 -0.4189526 -0.3832394 -0.3694454 -0.2182436 -0.2066805 0.2023363 0.2220550 0.3224558 0.3378060 0.3459817 0.3647714 0.3944345 0.4127804 0.4289842 0.4441017 0.4598420 0.4736858 0.5429920 0.5624289 0.6031237 0.6114835 0.7943186 0.8563268 0.8701157 0.8941078 0.9224742 1.0013483 1.0819389 1.1077206 1.1452186 1.1742645 1.1890487 1.2015411 1.2079952 1.2227246 1.2293118 1.2811748 1.3063533 1.3299899 1.3447494 1.3965155 1.4458657 1.4683006 1.4858537 1.5997637 1.6934357 1.7304531 1.7583542 1.7693588 1.8479913 1.8776582 1.9233013 1.9556641 1.9976167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.44000 0.88000 1679 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851455 -3.3845464 -3.3805378 -3.3799453 -3.3762392 -3.3761112 -2.0033818 -2.0033190 -2.0031796 -2.0031715 -2.0029646 -2.0029559 -2.0023422 -2.0023101 -2.0021364 -2.0020842 -1.4533619 -0.4184168 -0.3862182 -0.3682157 -0.2153553 -0.2067397 0.2017209 0.2150144 0.3249454 0.3360372 0.3481577 0.3690919 0.3945377 0.4097296 0.4252828 0.4413803 0.4612562 0.4740972 0.5360215 0.5554086 0.5925355 0.6051239 0.8002457 0.8601478 0.8725779 0.8973688 0.9256249 1.0164441 1.0970079 1.1203427 1.1507648 1.1655340 1.1840693 1.2021212 1.2068501 1.2178657 1.2337036 1.2823332 1.3065819 1.3288600 1.3403838 1.4108275 1.4619454 1.4838503 1.5146477 1.5902974 1.7009307 1.7258962 1.7393265 1.7552136 1.8516631 1.8674979 1.9055353 1.9667159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.076 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.46000 0.88000 1680 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848028 -3.3802884 -3.3799228 -3.3762131 -3.3761348 -2.0033816 -2.0033207 -2.0031694 -2.0031668 -2.0029525 -2.0029348 -2.0023566 -2.0023206 -2.0021397 -2.0020762 -1.4529917 -0.4174807 -0.3891662 -0.3672224 -0.2130698 -0.2065794 0.2021811 0.2088822 0.3260729 0.3336902 0.3502093 0.3737222 0.3943604 0.4075802 0.4220164 0.4393635 0.4633143 0.4744193 0.5289909 0.5458580 0.5849368 0.5980478 0.8062468 0.8630834 0.8804307 0.9007764 0.9319285 1.0294647 1.1096705 1.1270281 1.1521738 1.1569077 1.1805562 1.2020135 1.2053698 1.2153805 1.2349092 1.2855161 1.2952146 1.3332581 1.3495570 1.4229966 1.4742570 1.5017299 1.5465155 1.5849685 1.7022295 1.7097323 1.7249175 1.7557988 1.8459835 1.8633337 1.8924767 1.9735486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.48000 0.88000 1681 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850284 -3.3800709 -3.3799038 -3.3761908 -3.3761558 -2.0034030 -2.0033258 -2.0031703 -2.0031672 -2.0029447 -2.0029330 -2.0023659 -2.0023420 -2.0021397 -2.0020819 -1.4526691 -0.4161885 -0.3920699 -0.3664465 -0.2113980 -0.2062072 0.2029610 0.2042573 0.3258089 0.3314259 0.3520310 0.3778651 0.3940632 0.4065842 0.4191646 0.4383096 0.4658393 0.4745422 0.5220008 0.5346054 0.5800400 0.5908858 0.8108438 0.8694912 0.8861604 0.9083765 0.9404399 1.0385033 1.1110456 1.1327025 1.1430009 1.1588601 1.1806432 1.2001918 1.2033868 1.2147034 1.2341486 1.2805491 1.2894792 1.3431185 1.3634554 1.4322693 1.4841430 1.5181337 1.5772626 1.5862396 1.6855128 1.6922578 1.7290763 1.7597137 1.8377955 1.8538971 1.8902655 1.9740815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.50000 0.88000 1682 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852181 -3.3852177 -3.3798882 -3.3798877 -3.3761732 -3.3761725 -2.0034062 -2.0033411 -2.0031727 -2.0031692 -2.0029323 -2.0029263 -2.0023723 -2.0023502 -2.0021503 -2.0020799 -1.4523988 -0.4145879 -0.3949170 -0.3658629 -0.2103251 -0.2056392 0.1991999 0.2057349 0.3245295 0.3294000 0.3536004 0.3808842 0.3937654 0.4068726 0.4167150 0.4386029 0.4686546 0.4743194 0.5149140 0.5233476 0.5769338 0.5842755 0.8134099 0.8796416 0.8884229 0.9208091 0.9503990 1.0410299 1.0993208 1.1341322 1.1440473 1.1628785 1.1790193 1.2004352 1.2016495 1.2147508 1.2325091 1.2669837 1.2933389 1.3542492 1.3812088 1.4390077 1.4910691 1.5294281 1.5850698 1.6143038 1.6643383 1.6806337 1.7347304 1.7661868 1.8312128 1.8410666 1.8941994 1.9666805 1.9850152 1.9982821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.36000 0.52000 0.88000 1683 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852337 -3.3798750 -3.3797430 -3.3761868 -3.3761575 -2.0033944 -2.0033415 -2.0031752 -2.0031671 -2.0029329 -2.0029173 -2.0023728 -2.0023674 -2.0021554 -2.0020825 -1.4521845 -0.4127310 -0.3976932 -0.3654444 -0.2097403 -0.2049756 0.1958725 0.2079763 0.3229517 0.3274652 0.3548872 0.3825746 0.3935276 0.4081053 0.4146846 0.4406903 0.4711566 0.4737824 0.5071145 0.5141935 0.5749222 0.5787313 0.8144365 0.8856102 0.8964990 0.9339174 0.9618300 1.0356697 1.0838259 1.1286122 1.1556433 1.1657492 1.1770431 1.1987980 1.2037666 1.2150784 1.2296657 1.2557203 1.2965614 1.3649076 1.4018991 1.4443466 1.4937962 1.5326704 1.5907844 1.6415365 1.6508399 1.6730440 1.7388990 1.7750690 1.8239335 1.8311075 1.8985076 1.9499643 1.9671023 1.9904329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.54000 0.88000 1684 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854786 -3.3852462 -3.3798658 -3.3796375 -3.3761973 -3.3761470 -2.0034161 -2.0033509 -2.0031838 -2.0031704 -2.0029352 -2.0029281 -2.0023912 -2.0023613 -2.0021620 -2.0020844 -1.4520293 -0.4106794 -0.4003723 -0.3651662 -0.2094661 -0.2043775 0.1934820 0.2100504 0.3216187 0.3256828 0.3558486 0.3832845 0.3933625 0.4095145 0.4131120 0.4448203 0.4700191 0.4752688 0.4993687 0.5080186 0.5735626 0.5746692 0.8146799 0.8857383 0.9115333 0.9435859 0.9753776 1.0250189 1.0671660 1.1252299 1.1657358 1.1683514 1.1775076 1.1957849 1.2065886 1.2142866 1.2247128 1.2481626 1.2988617 1.3738281 1.4236297 1.4496368 1.4919947 1.5271031 1.5965280 1.6346794 1.6697311 1.6717592 1.7458280 1.7843610 1.8150797 1.8227023 1.9014732 1.9318326 1.9520344 1.9841683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 832.973 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.40000 0.56000 0.88000 1685 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852530 -3.3798602 -3.3795727 -3.3762032 -3.3761401 -2.0033989 -2.0033516 -2.0031807 -2.0031683 -2.0029308 -2.0029227 -2.0023977 -2.0023548 -2.0021622 -2.0020744 -1.4519353 -0.4085480 -0.4028674 -0.3650078 -0.2093558 -0.2039731 0.1920463 0.2115155 0.3207839 0.3243710 0.3564440 0.3835002 0.3932719 0.4105744 0.4120188 0.4506671 0.4654591 0.4774016 0.4942487 0.5041070 0.5718550 0.5731166 0.8146569 0.8854537 0.9261890 0.9468766 0.9903494 1.0137278 1.0518801 1.1227193 1.1710877 1.1749071 1.1795588 1.1921929 1.2078148 1.2134286 1.2194309 1.2446048 1.3003383 1.3799298 1.4416972 1.4571421 1.4867866 1.5164221 1.6002843 1.6286684 1.6749780 1.6807668 1.7617233 1.7914318 1.8048048 1.8127905 1.9027998 1.9224202 1.9394909 1.9786137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.58000 0.88000 1686 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855669 -3.3852552 -3.3798582 -3.3795512 -3.3762053 -3.3761377 -2.0033870 -2.0033518 -2.0031796 -2.0031654 -2.0029364 -2.0029174 -2.0023969 -2.0023543 -2.0021617 -2.0020779 -1.4519038 -0.4071156 -0.4044187 -0.3649565 -0.2093274 -0.2038311 0.1915671 0.2120452 0.3205088 0.3238802 0.3566460 0.3835372 0.3932433 0.4112748 0.4113017 0.4556209 0.4608485 0.4782701 0.4926177 0.5026744 0.5710328 0.5728504 0.8146238 0.8853294 0.9343604 0.9453165 1.0027638 1.0040845 1.0445734 1.1216695 1.1728733 1.1789729 1.1808542 1.1899373 1.2071940 1.2133570 1.2175614 1.2436446 1.3008275 1.3820929 1.4476824 1.4654397 1.4814583 1.5102103 1.6015112 1.6268711 1.6784296 1.6816317 1.7829311 1.7856486 1.7943061 1.8099199 1.9026506 1.9219228 1.9330427 1.9763843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.92000 0.06000 0.90000 1687 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850177 -3.3847338 -3.3802574 -3.3799755 -3.3767070 -3.3756792 -2.0032555 -2.0031887 -2.0031532 -2.0031509 -2.0031414 -2.0030865 -2.0022646 -2.0022529 -2.0021674 -2.0021206 -1.4603289 -0.3999912 -0.3677732 -0.3599976 -0.3020010 -0.1799678 0.2053429 0.2985955 0.3041935 0.3131641 0.3554129 0.3640605 0.3792062 0.4563746 0.4574939 0.4934077 0.5038741 0.5101428 0.5506870 0.6183414 0.6865414 0.7130888 0.7333480 0.8232163 0.8578369 0.8964902 0.9062832 0.9517608 0.9762525 1.0041082 1.0951615 1.1085102 1.1331593 1.1662617 1.1715172 1.1778483 1.1902874 1.2066445 1.2526888 1.2639791 1.2981659 1.3520756 1.4117078 1.4935154 1.5504135 1.5906872 1.5993429 1.6146847 1.6533809 1.6671336 1.8258809 1.9115723 1.9845770 1.9900660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 772.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.14000 0.90000 1688 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3847533 -3.3802419 -3.3802263 -3.3766802 -3.3757041 -2.0032292 -2.0031908 -2.0031719 -2.0031523 -2.0031522 -2.0030609 -2.0022686 -2.0022317 -2.0021752 -2.0021329 -1.4599174 -0.3978237 -0.3792714 -0.3564618 -0.2938833 -0.1826834 0.2126336 0.2961716 0.3043182 0.3110723 0.3582062 0.3594197 0.3733958 0.4558166 0.4585690 0.4899833 0.4979257 0.4999668 0.5618002 0.6058650 0.7003564 0.7066548 0.7160418 0.8406642 0.8593861 0.8885527 0.9408315 0.9615494 0.9807412 1.0103272 1.0652200 1.1110855 1.1164649 1.1568877 1.1580880 1.1755605 1.1975565 1.2206387 1.2619202 1.2751450 1.3020703 1.3530799 1.3622829 1.5305272 1.5882108 1.6016290 1.6093210 1.6342627 1.6821774 1.6839923 1.7899699 1.9206653 1.9548915 1.9618298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 916.498 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.16000 0.90000 1689 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847808 -3.3845944 -3.3804036 -3.3802193 -3.3766628 -3.3757201 -2.0032490 -2.0031978 -2.0031737 -2.0031677 -2.0031593 -2.0030723 -2.0022878 -2.0022621 -2.0021592 -2.0021325 -1.4596508 -0.3964509 -0.3839368 -0.3564611 -0.2890477 -0.1843743 0.2170834 0.2926810 0.3051674 0.3115321 0.3516322 0.3617218 0.3726038 0.4551739 0.4594385 0.4878127 0.4933033 0.4966002 0.5661165 0.6000825 0.6944918 0.7029406 0.7217376 0.8432039 0.8631137 0.8933616 0.9560727 0.9613208 0.9793436 1.0214411 1.0578753 1.0895720 1.1168520 1.1471250 1.1632638 1.1715063 1.2062989 1.2270439 1.2662749 1.2795461 1.3014140 1.3437018 1.3610885 1.5365513 1.5932512 1.6044601 1.6322797 1.6447954 1.6902723 1.7048922 1.7754911 1.9210089 1.9311394 1.9539566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.18000 0.90000 1690 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3843916 -3.3806088 -3.3802019 -3.3766418 -3.3757391 -2.0032625 -2.0032049 -2.0031802 -2.0031676 -2.0031482 -2.0030761 -2.0023054 -2.0022830 -2.0021669 -2.0021352 -1.4593263 -0.3948787 -0.3884917 -0.3570905 -0.2835174 -0.1863586 0.2220990 0.2881100 0.3066359 0.3126816 0.3429700 0.3643397 0.3725062 0.4543523 0.4602712 0.4852371 0.4883259 0.4931583 0.5698052 0.5944076 0.6843250 0.6992212 0.7320244 0.8452424 0.8665964 0.8998426 0.9588112 0.9727005 0.9783870 1.0314199 1.0529643 1.0723382 1.1198262 1.1311291 1.1644154 1.1738797 1.2166901 1.2337956 1.2714586 1.2835595 1.2977779 1.3369967 1.3646916 1.5362234 1.5872255 1.6147240 1.6574449 1.6630877 1.6985223 1.7254614 1.7660940 1.9023491 1.9126151 1.9580292 1.9970839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.20000 0.90000 1691 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848280 -3.3841544 -3.3808485 -3.3801813 -3.3766175 -3.3757612 -2.0032609 -2.0032248 -2.0031771 -2.0031666 -2.0031367 -2.0030721 -2.0023085 -2.0022889 -2.0021592 -2.0021329 -1.4589492 -0.3943407 -0.3916085 -0.3582570 -0.2774970 -0.1885596 0.2271474 0.2833342 0.3085549 0.3143187 0.3330284 0.3671988 0.3725867 0.4532563 0.4608586 0.4823395 0.4834186 0.4895337 0.5726586 0.5891568 0.6739246 0.6949008 0.7434049 0.8480343 0.8696822 0.9050160 0.9532154 0.9792966 0.9908033 1.0307798 1.0461122 1.0747395 1.1098741 1.1280008 1.1648556 1.1786316 1.2265604 1.2412805 1.2764609 1.2873985 1.2927060 1.3350881 1.3697007 1.5311547 1.5748169 1.6267199 1.6765548 1.6945928 1.7044541 1.7420937 1.7664033 1.8739016 1.8993342 1.9573788 1.9948401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 821.759 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.22000 0.90000 1692 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848577 -3.3838882 -3.3811186 -3.3801588 -3.3765904 -3.3757868 -2.0032807 -2.0032430 -2.0031902 -2.0031692 -2.0031396 -2.0030837 -2.0023206 -2.0022803 -2.0021713 -2.0021300 -1.4585259 -0.3978756 -0.3901923 -0.3598695 -0.2711625 -0.1908923 0.2313365 0.2794315 0.3105375 0.3161670 0.3228135 0.3702384 0.3725328 0.4517065 0.4609531 0.4787912 0.4792032 0.4858428 0.5745855 0.5845784 0.6639245 0.6902467 0.7547690 0.8515017 0.8727294 0.9071947 0.9454033 0.9827237 1.0017185 1.0267695 1.0440965 1.0866976 1.0945927 1.1373392 1.1658732 1.1835120 1.2347274 1.2492073 1.2801462 1.2842731 1.2955395 1.3359371 1.3757673 1.5224378 1.5581573 1.6362754 1.6969129 1.7097424 1.7259985 1.7557788 1.7748774 1.8478774 1.8874858 1.9414157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.24000 0.90000 1693 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848900 -3.3835970 -3.3814134 -3.3801327 -3.3765604 -3.3758148 -2.0032827 -2.0032538 -2.0031817 -2.0031637 -2.0031346 -2.0030761 -2.0023236 -2.0022472 -2.0021750 -2.0021179 -1.4580636 -0.4017559 -0.3879421 -0.3618466 -0.2646644 -0.1932674 0.2334016 0.2777342 0.3080988 0.3158977 0.3194636 0.3721135 0.3734407 0.4494944 0.4603129 0.4746130 0.4759571 0.4822701 0.5755367 0.5808934 0.6545866 0.6853677 0.7653169 0.8550943 0.8755922 0.9056695 0.9384648 0.9824587 0.9980432 1.0365602 1.0457008 1.0870755 1.1011457 1.1512784 1.1677343 1.1881724 1.2421989 1.2573919 1.2783952 1.2841303 1.3032269 1.3382971 1.3826480 1.5105764 1.5383333 1.6442397 1.7019543 1.7319951 1.7537615 1.7639070 1.7888194 1.8299518 1.8802655 1.9224429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.26000 0.90000 1694 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849241 -3.3832843 -3.3817310 -3.3801059 -3.3765285 -3.3758442 -2.0032873 -2.0032795 -2.0031770 -2.0031687 -2.0031205 -2.0030648 -2.0023109 -2.0022546 -2.0021672 -2.0021143 -1.4575699 -0.4053191 -0.3855160 -0.3641184 -0.2581371 -0.1955973 0.2324077 0.2790653 0.2978696 0.3182284 0.3220150 0.3712842 0.3766554 0.4464611 0.4587435 0.4708989 0.4726839 0.4790507 0.5753135 0.5783612 0.6461230 0.6801668 0.7742528 0.8582852 0.8768352 0.9015241 0.9346527 0.9761314 0.9922348 1.0377144 1.0617266 1.0950372 1.1118142 1.1674170 1.1710020 1.1929432 1.2496374 1.2613520 1.2766678 1.2862381 1.3121968 1.3414868 1.3902000 1.4954987 1.5166067 1.6510112 1.7026465 1.7491715 1.7596989 1.7814622 1.8109026 1.8252481 1.8788595 1.9064736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.28000 0.90000 1695 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849602 -3.3829566 -3.3820650 -3.3800775 -3.3764950 -3.3758752 -2.0032938 -2.0032883 -2.0031877 -2.0031708 -2.0031082 -2.0030585 -2.0023182 -2.0022605 -2.0021662 -2.0021121 -1.4570528 -0.4084704 -0.3830218 -0.3666220 -0.2517022 -0.1977971 0.2287531 0.2811609 0.2887841 0.3216212 0.3251075 0.3699410 0.3798685 0.4426287 0.4561869 0.4674002 0.4695224 0.4764942 0.5738237 0.5769474 0.6387473 0.6743205 0.7808906 0.8606216 0.8735351 0.9007757 0.9319034 0.9635072 0.9924765 1.0392902 1.0816854 1.1110990 1.1218148 1.1720862 1.1863576 1.1974054 1.2570312 1.2601119 1.2813263 1.2883724 1.3217318 1.3459674 1.3979714 1.4775090 1.4945448 1.6568699 1.7034083 1.7304982 1.7801894 1.8047799 1.8243798 1.8380058 1.8790857 1.9039589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.30000 0.90000 1696 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849974 -3.3826178 -3.3824102 -3.3800482 -3.3764604 -3.3759068 -2.0033013 -2.0032926 -2.0031868 -2.0031712 -2.0030932 -2.0030516 -2.0023176 -2.0022656 -2.0021665 -2.0021090 -1.4565209 -0.4111651 -0.3805324 -0.3693017 -0.2454743 -0.1997904 0.2236436 0.2733010 0.2913751 0.3253284 0.3285762 0.3681225 0.3829807 0.4381896 0.4527419 0.4637732 0.4665967 0.4747940 0.5716837 0.5756966 0.6326748 0.6673328 0.7849794 0.8596616 0.8695831 0.9053425 0.9265543 0.9497766 1.0006801 1.0442413 1.1005720 1.1289351 1.1341709 1.1748455 1.1996527 1.2036368 1.2519886 1.2700751 1.2874081 1.2921747 1.3315040 1.3520780 1.4058130 1.4580183 1.4727823 1.6618024 1.6978482 1.7161893 1.7955661 1.8200308 1.8319125 1.8549955 1.8826340 1.9206852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1015.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.32000 0.90000 1697 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850341 -3.3827612 -3.3822740 -3.3800180 -3.3764252 -3.3759390 -2.0033106 -2.0032964 -2.0031891 -2.0031642 -2.0030743 -2.0030162 -2.0023121 -2.0022715 -2.0021540 -2.0021036 -1.4559827 -0.4133778 -0.3781132 -0.3721068 -0.2395607 -0.2015131 0.2181111 0.2625855 0.2977664 0.3291163 0.3323934 0.3659471 0.3858858 0.4334128 0.4486166 0.4598953 0.4640363 0.4738855 0.5688918 0.5741443 0.6279853 0.6586904 0.7869748 0.8538279 0.8714633 0.9092344 0.9178974 0.9429514 1.0144643 1.0518753 1.1162023 1.1431993 1.1531746 1.1777386 1.2045146 1.2142491 1.2454476 1.2789860 1.2929810 1.3008769 1.3409807 1.3603171 1.4133791 1.4401431 1.4514191 1.6635465 1.6817557 1.7168779 1.8068534 1.8169540 1.8415426 1.8700129 1.8999089 1.9430333 1.9980560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.34000 0.90000 1698 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850714 -3.3831128 -3.3819295 -3.3799880 -3.3763900 -3.3759711 -2.0033169 -2.0032934 -2.0031793 -2.0031613 -2.0030330 -2.0029884 -2.0022989 -2.0022705 -2.0021421 -2.0020921 -1.4554468 -0.4150964 -0.3758616 -0.3749537 -0.2340605 -0.2029193 0.2128257 0.2520753 0.3043711 0.3328069 0.3364218 0.3636883 0.3884622 0.4285439 0.4440676 0.4558509 0.4619640 0.4735526 0.5650938 0.5722601 0.6244247 0.6481053 0.7879112 0.8489476 0.8756547 0.8998697 0.9164265 0.9463134 1.0314143 1.0618229 1.1279766 1.1575561 1.1723157 1.1810518 1.2086091 1.2214638 1.2387945 1.2824582 1.2975001 1.3153041 1.3496284 1.3705388 1.4186179 1.4278641 1.4334983 1.6510500 1.6785721 1.7214141 1.8046962 1.8180307 1.8441071 1.8903686 1.9163123 1.9555706 1.9801979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.36000 0.90000 1699 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851087 -3.3834595 -3.3815917 -3.3799590 -3.3763554 -3.3760028 -2.0033286 -2.0032965 -2.0031765 -2.0031658 -2.0030289 -2.0029827 -2.0023011 -2.0022924 -2.0021380 -2.0020946 -1.4549215 -0.4163213 -0.3779557 -0.3736749 -0.2290590 -0.2039839 0.2082172 0.2420997 0.3105337 0.3362155 0.3402462 0.3619038 0.3905890 0.4237677 0.4393617 0.4517853 0.4604967 0.4735932 0.5601476 0.5700434 0.6213177 0.6357106 0.7889259 0.8472026 0.8797525 0.8886319 0.9150940 0.9571099 1.0495600 1.0739267 1.1371438 1.1709814 1.1807247 1.1910196 1.2127342 1.2233582 1.2337719 1.2823710 1.3010464 1.3266352 1.3597412 1.3796207 1.4083362 1.4281243 1.4334690 1.6324418 1.6836064 1.7268103 1.7912481 1.8264211 1.8393003 1.9046189 1.9265477 1.9545922 1.9718171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 673.219 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.38000 0.90000 1700 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851448 -3.3837955 -3.3812654 -3.3799311 -3.3763219 -3.3760337 -2.0033418 -2.0033028 -2.0031812 -2.0031683 -2.0030225 -2.0029816 -2.0023251 -2.0022972 -2.0021390 -2.0020933 -1.4544151 -0.4170623 -0.3808999 -0.3717698 -0.2246232 -0.2047031 0.2045649 0.2327983 0.3159102 0.3389239 0.3432204 0.3616363 0.3921729 0.4192450 0.4347435 0.4478471 0.4597436 0.4738616 0.5542135 0.5673800 0.6176996 0.6221823 0.7909169 0.8490600 0.8756236 0.8877984 0.9137585 0.9711816 1.0671431 1.0882269 1.1450245 1.1817844 1.1820353 1.1994011 1.2147971 1.2238006 1.2319083 1.2805594 1.3045599 1.3305780 1.3708141 1.3750313 1.4120245 1.4356900 1.4451945 1.6152482 1.6904762 1.7322377 1.7771211 1.8225067 1.8354442 1.9054708 1.9315402 1.9573604 1.9669424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.40000 0.90000 1701 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851790 -3.3841151 -3.3809551 -3.3799041 -3.3762898 -3.3760631 -2.0033563 -2.0033077 -2.0031774 -2.0031682 -2.0030097 -2.0029770 -2.0023320 -2.0022984 -2.0021390 -2.0020881 -1.4539353 -0.4173393 -0.3838311 -0.3700977 -0.2207973 -0.2050954 0.2020370 0.2242636 0.3202753 0.3398179 0.3454593 0.3638429 0.3931869 0.4151210 0.4304026 0.4441794 0.4597690 0.4742551 0.5475893 0.5639123 0.6079276 0.6134631 0.7943820 0.8540529 0.8694326 0.8909053 0.9148642 0.9864321 1.0833386 1.1038237 1.1521152 1.1803643 1.1891305 1.2007060 1.2104204 1.2254244 1.2347180 1.2789335 1.3088531 1.3327653 1.3531674 1.3894836 1.4290776 1.4472151 1.4647241 1.6007660 1.6984284 1.7362827 1.7642372 1.7987738 1.8427773 1.8961237 1.9290379 1.9498351 1.9856786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 970.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.42000 0.90000 1702 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852109 -3.3844147 -3.3806656 -3.3798793 -3.3762605 -3.3760905 -2.0033727 -2.0033182 -2.0031800 -2.0031717 -2.0029826 -2.0029628 -2.0023304 -2.0022985 -2.0021333 -2.0020733 -1.4534894 -0.4171805 -0.3867231 -0.3686729 -0.2176033 -0.2051950 0.2007020 0.2165645 0.3234600 0.3384065 0.3478154 0.3680933 0.3936843 0.4115483 0.4264566 0.4409243 0.4605686 0.4746883 0.5405655 0.5588524 0.5952397 0.6075415 0.7991787 0.8592464 0.8691332 0.8919729 0.9197314 1.0017656 1.0981932 1.1181562 1.1582396 1.1753179 1.1891678 1.2004463 1.2075748 1.2202121 1.2402836 1.2794743 1.3109804 1.3338567 1.3425713 1.4026831 1.4455551 1.4637552 1.4905724 1.5894487 1.7064400 1.7345969 1.7564161 1.7724960 1.8490643 1.8823714 1.9125284 1.9582084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 670.249 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.44000 0.90000 1703 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852402 -3.3846865 -3.3804024 -3.3798560 -3.3762331 -3.3761155 -2.0033831 -2.0033204 -2.0031710 -2.0031687 -2.0029588 -2.0029466 -2.0023448 -2.0023106 -2.0021337 -2.0020811 -1.4530840 -0.4166218 -0.3895579 -0.3674938 -0.2150433 -0.2050424 0.2005269 0.2097578 0.3253405 0.3358533 0.3501551 0.3732439 0.3938066 0.4087261 0.4229482 0.4382656 0.4620906 0.4750924 0.5333844 0.5510666 0.5853155 0.6007457 0.8043111 0.8619407 0.8769470 0.8926014 0.9274342 1.0163218 1.1111034 1.1272984 1.1628839 1.1672648 1.1849393 1.2009382 1.2055885 1.2157603 1.2423075 1.2824246 1.3013380 1.3364301 1.3493362 1.4131354 1.4601105 1.4839688 1.5206968 1.5817913 1.7097637 1.7267171 1.7439919 1.7608328 1.8518116 1.8692430 1.8962631 1.9674752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.46000 0.90000 1704 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3849282 -3.3801686 -3.3798352 -3.3762090 -3.3761376 -2.0033843 -2.0033244 -2.0031685 -2.0031669 -2.0029429 -2.0029329 -2.0023619 -2.0023419 -2.0021382 -2.0020828 -1.4527249 -0.4157046 -0.3923221 -0.3665477 -0.2131029 -0.2046789 0.2013210 0.2039445 0.3258633 0.3330816 0.3522718 0.3783174 0.3937179 0.4069609 0.4198666 0.4364426 0.4642399 0.4753768 0.5262122 0.5403222 0.5789263 0.5936181 0.8083567 0.8674647 0.8828834 0.8989471 0.9365556 1.0288671 1.1158845 1.1323094 1.1559325 1.1679227 1.1835339 1.2001279 1.2029816 1.2144683 1.2416485 1.2856830 1.2869764 1.3454715 1.3620409 1.4212002 1.4739517 1.5037589 1.5531250 1.5782490 1.7003512 1.7100045 1.7384587 1.7636679 1.8466188 1.8580728 1.8884772 1.9726698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.48000 0.90000 1705 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851366 -3.3799679 -3.3798178 -3.3761884 -3.3761570 -2.0034057 -2.0033292 -2.0031704 -2.0031673 -2.0029401 -2.0029285 -2.0023685 -2.0023441 -2.0021382 -2.0020806 -1.4524176 -0.4144739 -0.3950055 -0.3658142 -0.2117407 -0.2041542 0.1988285 0.2031726 0.3251719 0.3305249 0.3541022 0.3824221 0.3935578 0.4066091 0.4171904 0.4358208 0.4668725 0.4754242 0.5190521 0.5281252 0.5751501 0.5868049 0.8105683 0.8767373 0.8839999 0.9129587 0.9462406 1.0375387 1.1055041 1.1423937 1.1449410 1.1719192 1.1821201 1.1999682 1.2011328 1.2146643 1.2396249 1.2711013 1.2911176 1.3559484 1.3789111 1.4281417 1.4855963 1.5202903 1.5773807 1.5881398 1.6835838 1.6894272 1.7431048 1.7683935 1.8371095 1.8459716 1.8906864 1.9711241 1.9961876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.50000 0.90000 1706 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853073 -3.3853071 -3.3798035 -3.3798033 -3.3761726 -3.3761714 -2.0033992 -2.0033400 -2.0031767 -2.0031663 -2.0029320 -2.0029219 -2.0023698 -2.0023576 -2.0021359 -2.0020767 -1.4521663 -0.4129765 -0.3976005 -0.3652685 -0.2108705 -0.2035485 0.1948976 0.2052793 0.3237543 0.3282457 0.3556228 0.3849145 0.3934127 0.4076676 0.4149319 0.4369403 0.4698309 0.4750226 0.5112438 0.5169250 0.5728683 0.5808558 0.8113090 0.8804937 0.8930115 0.9291547 0.9561565 1.0398777 1.0897464 1.1353806 1.1533927 1.1727563 1.1810736 1.1989945 1.2031065 1.2150301 1.2363988 1.2585864 1.2949618 1.3655374 1.3991966 1.4353456 1.4928839 1.5306504 1.5829952 1.6201621 1.6632997 1.6762620 1.7447937 1.7758097 1.8251923 1.8375199 1.8966342 1.9574418 1.9838394 1.9923567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 927.575 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.38000 0.52000 0.90000 1707 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854378 -3.3853211 -3.3797924 -3.3796789 -3.3761851 -3.3761588 -2.0034349 -2.0033416 -2.0031843 -2.0031701 -2.0029254 -2.0029192 -2.0023904 -2.0023694 -2.0021406 -2.0020838 -1.4519747 -0.4112616 -0.4000971 -0.3648857 -0.2103692 -0.2029687 0.1919217 0.2074700 0.3222476 0.3262016 0.3568020 0.3859444 0.3933146 0.4093029 0.4131597 0.4403555 0.4722766 0.4742152 0.5018349 0.5093152 0.5714553 0.5761496 0.8112991 0.8797756 0.9085382 0.9437111 0.9671252 1.0347043 1.0729156 1.1288655 1.1630624 1.1712629 1.1829381 1.1967284 1.2063955 1.2150116 1.2303044 1.2502122 1.2979246 1.3729708 1.4214784 1.4438399 1.4947215 1.5322118 1.5908104 1.6426143 1.6522281 1.6695300 1.7448514 1.7846149 1.8131173 1.8293226 1.9033345 1.9392961 1.9698501 1.9870617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.54000 0.90000 1708 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855257 -3.3853307 -3.3797850 -3.3795926 -3.3761926 -3.3761503 -2.0034040 -2.0033532 -2.0031800 -2.0031675 -2.0029230 -2.0029205 -2.0023908 -2.0023548 -2.0021575 -2.0020800 -1.4518455 -0.4093889 -0.4024693 -0.3646440 -0.2101124 -0.2025197 0.1899339 0.2092749 0.3210926 0.3245527 0.3576087 0.3862038 0.3932650 0.4104293 0.4120658 0.4461131 0.4694356 0.4763146 0.4940465 0.5042253 0.5706255 0.5729168 0.8110649 0.8790315 0.9246401 0.9515366 0.9814226 1.0247539 1.0564064 1.1249480 1.1708791 1.1739643 1.1847461 1.1937229 1.2089700 1.2149034 1.2223271 1.2463753 1.3000041 1.3781147 1.4425080 1.4548920 1.4916235 1.5248643 1.5990757 1.6309491 1.6679258 1.6720816 1.7507380 1.7922356 1.8044015 1.8152781 1.9101034 1.9284469 1.9561877 1.9801366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.56000 0.90000 1709 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855700 -3.3853354 -3.3797811 -3.3795502 -3.3761970 -3.3761458 -2.0034039 -2.0033552 -2.0031856 -2.0031703 -2.0029272 -2.0029107 -2.0023992 -2.0023567 -2.0021594 -2.0020732 -1.4517804 -0.4075364 -0.4045648 -0.3645274 -0.2100077 -0.2022766 0.1889381 0.2102955 0.3204892 0.3236066 0.3580189 0.3862112 0.3932460 0.4105835 0.4118758 0.4531435 0.4633909 0.4781844 0.4902981 0.5012823 0.5702465 0.5712662 0.8108881 0.8786214 0.9383421 0.9506831 0.9976432 1.0134419 1.0441197 1.1228889 1.1758494 1.1788248 1.1849779 1.1904481 1.2089543 1.2141951 1.2174197 1.2450735 1.3010497 1.3805797 1.4540865 1.4708795 1.4847305 1.5142504 1.6056618 1.6221906 1.6730404 1.6771392 1.7673887 1.7926771 1.7966631 1.8013097 1.9147287 1.9270439 1.9456624 1.9740460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.94000 0.06000 0.92000 1710 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850153 -3.3848020 -3.3801886 -3.3799762 -3.3767147 -3.3756722 -2.0032656 -2.0031855 -2.0031589 -2.0031499 -2.0031327 -2.0030756 -2.0022710 -2.0022393 -2.0021632 -2.0021233 -1.4604586 -0.4004364 -0.3652170 -0.3596259 -0.3052494 -0.1790188 0.2028928 0.2990640 0.3054059 0.3128304 0.3544104 0.3676413 0.3791179 0.4557638 0.4576406 0.4943400 0.5066819 0.5122098 0.5485997 0.6190040 0.6935984 0.7151800 0.7319783 0.8175245 0.8566417 0.8966747 0.8973279 0.9532530 0.9764918 0.9948165 1.1010624 1.1186689 1.1342435 1.1629712 1.1765955 1.1831944 1.1876363 1.2032611 1.2476170 1.2597285 1.2956660 1.3606947 1.4120711 1.4927108 1.5480997 1.5849744 1.5953600 1.6007642 1.6399463 1.6618269 1.8399153 1.9113838 1.9996725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.12000 0.92000 1711 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848285 -3.3848166 -3.3801776 -3.3801653 -3.3766950 -3.3756909 -2.0032459 -2.0031858 -2.0031770 -2.0031674 -2.0031435 -2.0030687 -2.0022826 -2.0022407 -2.0021717 -2.0021293 -1.4601405 -0.3987772 -0.3747855 -0.3567858 -0.2985109 -0.1810547 0.2085411 0.2989304 0.3038290 0.3111195 0.3574353 0.3631708 0.3745928 0.4563524 0.4576259 0.4917817 0.5019689 0.5034045 0.5573446 0.6108688 0.7023499 0.7112415 0.7155006 0.8357450 0.8586765 0.8835795 0.9265490 0.9623493 0.9795888 1.0013425 1.0741386 1.1251970 1.1253818 1.1523837 1.1596238 1.1807020 1.1934467 1.2121675 1.2572723 1.2702074 1.3001513 1.3590403 1.3703731 1.5246168 1.5834465 1.5856872 1.5986857 1.6245589 1.6648010 1.6731518 1.8080100 1.9176198 1.9744430 1.9808507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1049.850 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.14000 0.92000 1712 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848387 -3.3846745 -3.3803197 -3.3801577 -3.3766788 -3.3757048 -2.0032275 -2.0031892 -2.0031711 -2.0031513 -2.0031433 -2.0030594 -2.0022736 -2.0022358 -2.0021475 -2.0021279 -1.4598987 -0.3975264 -0.3793640 -0.3568294 -0.2938373 -0.1825535 0.2126568 0.2963748 0.3038686 0.3115323 0.3570334 0.3595153 0.3740142 0.4560105 0.4583375 0.4898732 0.4971887 0.5002385 0.5614915 0.6059454 0.6964876 0.7074912 0.7197590 0.8410321 0.8621279 0.8859738 0.9405609 0.9616977 0.9788880 1.0138472 1.0651163 1.1011908 1.1269055 1.1511313 1.1600635 1.1758037 1.2004137 1.2186665 1.2623905 1.2755684 1.3016123 1.3469457 1.3683809 1.5320521 1.5843557 1.5962808 1.6179484 1.6347477 1.6817046 1.6860629 1.7906224 1.9215601 1.9504291 1.9691720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.16000 0.92000 1713 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848587 -3.3844898 -3.3805075 -3.3801418 -3.3766599 -3.3757225 -2.0032404 -2.0032017 -2.0031764 -2.0031656 -2.0031476 -2.0030654 -2.0022861 -2.0022701 -2.0021582 -2.0021339 -1.4595949 -0.3959765 -0.3840155 -0.3575102 -0.2883817 -0.1843770 0.2175422 0.2919645 0.3051042 0.3126211 0.3486408 0.3619278 0.3741258 0.4553993 0.4592039 0.4875141 0.4919959 0.4968316 0.5651520 0.6007385 0.6860041 0.7039276 0.7289152 0.8439116 0.8662666 0.8917877 0.9558867 0.9592719 0.9785667 1.0281272 1.0579446 1.0795697 1.1290147 1.1384600 1.1600586 1.1765077 1.2098474 1.2249071 1.2679081 1.2801656 1.3003626 1.3369568 1.3705009 1.5333846 1.5787729 1.6083872 1.6443202 1.6497898 1.6915045 1.7087352 1.7749091 1.9159535 1.9262019 1.9645391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 663.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.18000 0.92000 1714 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848835 -3.3842695 -3.3807304 -3.3801228 -3.3766370 -3.3757433 -2.0032406 -2.0032068 -2.0031786 -2.0031644 -2.0031412 -2.0030730 -2.0023037 -2.0022847 -2.0021548 -2.0021292 -1.4592343 -0.3942205 -0.3885244 -0.3587289 -0.2823739 -0.1864532 0.2227946 0.2868962 0.3069852 0.3141875 0.3387595 0.3646161 0.3743961 0.4545468 0.4599643 0.4847950 0.4868652 0.4930895 0.5680971 0.5955971 0.6752729 0.6997234 0.7395711 0.8460608 0.8703740 0.8982747 0.9524900 0.9744675 0.9807940 1.0335847 1.0514333 1.0724070 1.1192602 1.1338424 1.1601605 1.1803483 1.2191591 1.2322805 1.2739154 1.2850018 1.2957894 1.3332463 1.3739674 1.5300608 1.5692391 1.6205291 1.6647601 1.6798385 1.7020472 1.7286873 1.7648083 1.8874685 1.9144253 1.9678881 1.9890795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.20000 0.92000 1715 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849111 -3.3840173 -3.3809864 -3.3801007 -3.3766113 -3.3757673 -2.0032515 -2.0032301 -2.0031825 -2.0031638 -2.0031434 -2.0030846 -2.0023243 -2.0022742 -2.0021760 -2.0021203 -1.4588229 -0.3937644 -0.3913077 -0.3603912 -0.2760033 -0.1887013 0.2277431 0.2821484 0.3092573 0.3160916 0.3280212 0.3675107 0.3745208 0.4533215 0.4603704 0.4817946 0.4819705 0.4891470 0.5702492 0.5907981 0.6650272 0.6950786 0.7507544 0.8480601 0.8746917 0.9030285 0.9448695 0.9840587 0.9914967 1.0246272 1.0486167 1.0838457 1.1017042 1.1397628 1.1607568 1.1847577 1.2265148 1.2415138 1.2787684 1.2881708 1.2921560 1.3332115 1.3781901 1.5232891 1.5559497 1.6306377 1.6890598 1.7064649 1.7160266 1.7438976 1.7648126 1.8571338 1.9015247 1.9532734 1.9992799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.22000 0.92000 1716 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849424 -3.3837381 -3.3812689 -3.3800765 -3.3765827 -3.3757937 -2.0032612 -2.0032447 -2.0031808 -2.0031629 -2.0031370 -2.0030798 -2.0023201 -2.0022469 -2.0021732 -2.0021121 -1.4583675 -0.3974656 -0.3894649 -0.3624145 -0.2694259 -0.1910347 0.2313221 0.2788885 0.3109390 0.3166953 0.3193344 0.3705689 0.3743177 0.4515253 0.4601808 0.4774690 0.4786142 0.4851922 0.5716131 0.5865598 0.6555237 0.6901398 0.7618035 0.8498539 0.8788971 0.9048862 0.9368266 0.9844864 0.9976375 1.0267476 1.0472725 1.0892247 1.1014339 1.1491603 1.1625245 1.1892135 1.2325721 1.2514676 1.2811282 1.2836026 1.2994257 1.3356062 1.3830269 1.5134003 1.5392883 1.6392710 1.7062010 1.7216928 1.7423960 1.7602344 1.7728807 1.8309661 1.8904543 1.9319908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1104.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.24000 0.92000 1717 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849761 -3.3834361 -3.3815762 -3.3800509 -3.3765521 -3.3758227 -2.0032891 -2.0032743 -2.0031800 -2.0031731 -2.0031319 -2.0030770 -2.0023154 -2.0022566 -2.0021782 -2.0021194 -1.4578758 -0.4012208 -0.3870829 -0.3647276 -0.2627759 -0.1933660 0.2322679 0.2783935 0.3032175 0.3164898 0.3213029 0.3733828 0.3739812 0.4489536 0.4591568 0.4734272 0.4753502 0.4814715 0.5722492 0.5829864 0.6469249 0.6849179 0.7719912 0.8514917 0.8813631 0.9032309 0.9309712 0.9792476 0.9927471 1.0428472 1.0471086 1.0923186 1.1147235 1.1621148 1.1653234 1.1933647 1.2386449 1.2598585 1.2770587 1.2849781 1.3084969 1.3387740 1.3881422 1.5002698 1.5201599 1.6471112 1.7071256 1.7483857 1.7557307 1.7712397 1.7956233 1.8167587 1.8837193 1.9122358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.26000 0.92000 1718 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850107 -3.3831152 -3.3819027 -3.3800231 -3.3765192 -3.3758528 -2.0032926 -2.0032847 -2.0031881 -2.0031712 -2.0031166 -2.0030600 -2.0023153 -2.0022558 -2.0021720 -2.0021163 -1.4573559 -0.4046180 -0.3845773 -0.3672678 -0.2561738 -0.1956077 0.2301294 0.2809038 0.2918906 0.3198760 0.3241653 0.3723780 0.3769680 0.4455390 0.4571680 0.4696951 0.4721243 0.4783277 0.5722466 0.5799996 0.6394021 0.6792116 0.7804692 0.8534133 0.8782288 0.9019199 0.9276620 0.9679335 0.9909503 1.0446692 1.0670925 1.1059247 1.1254050 1.1669021 1.1798794 1.1976221 1.2462464 1.2624532 1.2781799 1.2870570 1.3184572 1.3429485 1.3934255 1.4836781 1.5001623 1.6546113 1.7068359 1.7392591 1.7751149 1.7908759 1.8150812 1.8262937 1.8829893 1.8991411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.28000 0.92000 1719 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850476 -3.3827815 -3.3822430 -3.3799941 -3.3764846 -3.3758842 -2.0032970 -2.0032880 -2.0031892 -2.0031652 -2.0031032 -2.0030431 -2.0023108 -2.0022612 -2.0021574 -2.0021111 -1.4568162 -0.4075905 -0.3820364 -0.3699783 -0.2497336 -0.1976798 0.2257616 0.2786447 0.2876402 0.3238040 0.3273402 0.3706311 0.3801132 0.4413809 0.4542076 0.4658964 0.4690520 0.4760786 0.5716904 0.5772841 0.6331412 0.6726004 0.7864637 0.8561344 0.8695174 0.9047895 0.9240918 0.9519415 0.9980024 1.0483532 1.0890715 1.1248495 1.1343317 1.1699745 1.1960475 1.2017668 1.2553060 1.2593419 1.2850576 1.2898413 1.3286762 1.3482862 1.3985208 1.4642317 1.4802088 1.6614801 1.7030234 1.7216606 1.7925634 1.8135142 1.8211066 1.8458110 1.8845878 1.9070590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1152.960 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.740 581.674 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.8, HORB = 0.0, DIAG = 1.1 K= 1.18000 0.30000 0.92000 1720 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3825920 -3.3824394 -3.3799647 -3.3764496 -3.3759161 -2.0033051 -2.0032927 -2.0031877 -2.0031654 -2.0030901 -2.0030369 -2.0023120 -2.0022842 -2.0021582 -2.0021130 -1.4562655 -0.4101052 -0.3795287 -0.3728075 -0.2435639 -0.1995112 0.2203735 0.2676122 0.2936277 0.3279748 0.3308229 0.3684105 0.3831326 0.4367310 0.4504112 0.4618218 0.4662477 0.4747657 0.5706102 0.5744029 0.6282664 0.6645521 0.7897621 0.8568106 0.8638404 0.9085039 0.9178502 0.9390835 1.0114948 1.0545994 1.1100498 1.1423136 1.1461571 1.1734886 1.2043180 1.2102390 1.2520067 1.2684375 1.2918229 1.2951641 1.3386498 1.3553139 1.4032410 1.4445845 1.4600259 1.6659063 1.6873807 1.7188150 1.8035948 1.8235470 1.8308694 1.8542338 1.9017726 1.9298972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2133.423 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1230.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 584.500 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.20000 0.32000 0.92000 1721 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851227 -3.3829445 -3.3820944 -3.3799350 -3.3764144 -3.3759482 -2.0033134 -2.0032981 -2.0031806 -2.0031658 -2.0030726 -2.0030169 -2.0023103 -2.0023042 -2.0021527 -2.0021114 -1.4557125 -0.4121448 -0.3771309 -0.3756932 -0.2377676 -0.2010456 0.2148556 0.2565696 0.3003718 0.3321068 0.3346575 0.3659082 0.3859145 0.4318505 0.4460229 0.4575187 0.4638380 0.4741760 0.5685970 0.5713455 0.6246517 0.6546205 0.7910585 0.8508577 0.8686705 0.9050472 0.9102038 0.9381095 1.0288036 1.0629811 1.1283404 1.1518760 1.1651991 1.1785010 1.2078549 1.2190668 1.2458908 1.2767541 1.2978135 1.3068335 1.3475750 1.3642452 1.4070566 1.4287659 1.4398075 1.6563563 1.6817139 1.7225721 1.8075944 1.8195453 1.8391042 1.8728937 1.9232930 1.9555317 1.9950956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1246.663 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 539.681 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.22000 0.34000 0.92000 1722 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851599 -3.3832941 -3.3817528 -3.3799056 -3.3763794 -3.3759802 -2.0033199 -2.0032996 -2.0031787 -2.0031684 -2.0030406 -2.0029819 -2.0023128 -2.0022917 -2.0021382 -2.0020986 -1.4551661 -0.4137045 -0.3786646 -0.3748260 -0.2324393 -0.2022444 0.2097780 0.2460270 0.3069106 0.3359201 0.3387145 0.3635232 0.3883449 0.4269511 0.4413256 0.4531422 0.4619427 0.4740649 0.5645389 0.5690174 0.6217542 0.6426843 0.7916025 0.8472243 0.8752637 0.8923970 0.9076143 0.9463858 1.0479974 1.0732667 1.1422710 1.1628492 1.1755832 1.1899125 1.2114492 1.2242446 1.2406517 1.2793249 1.3028243 1.3229356 1.3552680 1.3741230 1.4069870 1.4208528 1.4250651 1.6371061 1.6873825 1.7280824 1.7979335 1.8226546 1.8442543 1.8941969 1.9381819 1.9640760 1.9774460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1154.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.36000 0.92000 1723 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851968 -3.3836360 -3.3814204 -3.3798767 -3.3763451 -3.3760116 -2.0033326 -2.0032987 -2.0031785 -2.0031682 -2.0030280 -2.0029796 -2.0023205 -2.0022951 -2.0021372 -2.0020955 -1.4546348 -0.4147916 -0.3815921 -0.3727511 -0.2276591 -0.2030913 0.2055089 0.2361325 0.3128096 0.3392376 0.3423191 0.3621015 0.3903126 0.4221983 0.4365909 0.4488369 0.4606663 0.4742508 0.5588859 0.5669853 0.6186979 0.6290859 0.7925853 0.8474383 0.8768918 0.8860433 0.9056127 0.9584818 1.0672792 1.0854545 1.1520868 1.1747939 1.1792897 1.1999302 1.2151303 1.2258599 1.2384253 1.2783278 1.3071346 1.3330368 1.3666644 1.3773600 1.4020927 1.4194527 1.4306390 1.6186785 1.6949866 1.7342413 1.7840103 1.8273894 1.8426396 1.9091020 1.9396250 1.9592254 1.9692644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.38000 0.92000 1724 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852321 -3.3839657 -3.3811016 -3.3798495 -3.3763127 -3.3760418 -2.0033562 -2.0033106 -2.0031855 -2.0031741 -2.0030194 -2.0029810 -2.0023320 -2.0023002 -2.0021384 -2.0020915 -1.4541267 -0.4154223 -0.3844869 -0.3708962 -0.2234875 -0.2035909 0.2022837 0.2269831 0.3177855 0.3413223 0.3448340 0.3630136 0.3917488 0.4177399 0.4320495 0.4447404 0.4600984 0.4746069 0.5523531 0.5646031 0.6135231 0.6157134 0.7947931 0.8514064 0.8700826 0.8882943 0.9072609 0.9723277 1.0848538 1.0996621 1.1596414 1.1808943 1.1848090 1.2019338 1.2136128 1.2265410 1.2418417 1.2762626 1.3116253 1.3359490 1.3622153 1.3823071 1.4132102 1.4265911 1.4464159 1.6027447 1.7035105 1.7397579 1.7704849 1.8226758 1.8385804 1.9110157 1.9318310 1.9550779 1.9742111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.40000 0.92000 1725 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852653 -3.3842755 -3.3808011 -3.3798233 -3.3762815 -3.3760702 -2.0033708 -2.0033083 -2.0031745 -2.0031716 -2.0029883 -2.0029618 -2.0023291 -2.0022967 -2.0021323 -2.0020757 -1.4536497 -0.4156223 -0.3873188 -0.3692838 -0.2199606 -0.2037677 0.2002316 0.2186544 0.3216394 0.3406850 0.3472786 0.3667102 0.3926584 0.4137194 0.4278641 0.4410017 0.4602923 0.4750529 0.5453112 0.5612777 0.5997546 0.6097928 0.7983604 0.8576325 0.8666269 0.8878115 0.9140043 0.9869662 1.1000627 1.1145572 1.1661617 1.1804466 1.1909185 1.1999474 1.2096933 1.2224711 1.2478673 1.2759931 1.3151754 1.3383112 1.3471249 1.3947449 1.4287339 1.4424851 1.4691001 1.5898031 1.7124740 1.7407385 1.7618417 1.8007167 1.8429243 1.9011026 1.9182285 1.9548339 1.9909510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.42000 0.92000 1726 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852964 -3.3845610 -3.3805249 -3.3797993 -3.3762526 -3.3760965 -2.0033760 -2.0033196 -2.0031719 -2.0031711 -2.0029789 -2.0029625 -2.0023478 -2.0023108 -2.0021360 -2.0020856 -1.4532108 -0.4154254 -0.3900676 -0.3679210 -0.2170894 -0.2036627 0.1993798 0.2112048 0.3242313 0.3381627 0.3498568 0.3720628 0.3931243 0.4102982 0.4241104 0.4377669 0.4612406 0.4755096 0.5380184 0.5558183 0.5872116 0.6033945 0.8025335 0.8611329 0.8725406 0.8862203 0.9233237 1.0016616 1.1130659 1.1261378 1.1716335 1.1761023 1.1895221 1.1994780 1.2061905 1.2167665 1.2506833 1.2785840 1.3082610 1.3398748 1.3493633 1.4027165 1.4447836 1.4642533 1.4966606 1.5800831 1.7179549 1.7344930 1.7615802 1.7757156 1.8474356 1.8856958 1.9006575 1.9628454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.44000 0.92000 1727 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853240 -3.3848189 -3.3802757 -3.3797774 -3.3762272 -3.3761200 -2.0033859 -2.0033236 -2.0031702 -2.0031686 -2.0029532 -2.0029435 -2.0023618 -2.0023423 -2.0021377 -2.0020910 -1.4528167 -0.4148707 -0.3927176 -0.3668021 -0.2148581 -0.2033267 0.1996447 0.2046932 0.3254956 0.3350626 0.3522336 0.3779037 0.3932895 0.4077459 0.4207947 0.4352311 0.4628995 0.4759123 0.5306733 0.5467342 0.5785074 0.5964192 0.8059877 0.8657136 0.8794616 0.8899429 0.9335037 1.0156684 1.1204836 1.1324927 1.1679115 1.1764594 1.1868979 1.1992402 1.2033166 1.2137651 1.2500746 1.2829790 1.2926218 1.3479313 1.3605629 1.4088354 1.4617946 1.4865915 1.5276108 1.5738733 1.7098634 1.7301875 1.7522684 1.7690357 1.8481161 1.8700346 1.8872700 1.9701567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.46000 0.92000 1728 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853486 -3.3850443 -3.3800577 -3.3797582 -3.3762048 -3.3761407 -2.0033873 -2.0033345 -2.0031712 -2.0031665 -2.0029416 -2.0029282 -2.0023657 -2.0023451 -2.0021369 -2.0020812 -1.4524731 -0.4140021 -0.3952588 -0.3659121 -0.2132218 -0.2028219 0.1990090 0.2009917 0.3254841 0.3320121 0.3543099 0.3832060 0.3933069 0.4064993 0.4178887 0.4337066 0.4651909 0.4761758 0.5233959 0.5344901 0.5736437 0.5894976 0.8078501 0.8740153 0.8796232 0.9042139 0.9437447 1.0278164 1.1127683 1.1418947 1.1574537 1.1801627 1.1858570 1.1992400 1.2002441 1.2141972 1.2477401 1.2762239 1.2882112 1.3575838 1.3762793 1.4156244 1.4776415 1.5069251 1.5602131 1.5718724 1.6949543 1.7106730 1.7530209 1.7723704 1.8402699 1.8563594 1.8849317 1.9728187 1.9944916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.48000 0.92000 1729 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853690 -3.3852344 -3.3798754 -3.3797424 -3.3761860 -3.3761584 -2.0034092 -2.0033397 -2.0031756 -2.0031674 -2.0029402 -2.0029241 -2.0023752 -2.0023547 -2.0021381 -2.0020799 -1.4521851 -0.4128645 -0.3976857 -0.3652296 -0.2121031 -0.2022263 0.1944865 0.2028287 0.3244708 0.3292801 0.3560506 0.3868683 0.3932880 0.4070191 0.4153857 0.4337147 0.4679893 0.4761613 0.5159979 0.5214564 0.5709868 0.5832223 0.8083182 0.8758407 0.8892812 0.9215208 0.9534592 1.0363674 1.0966067 1.1460746 1.1523729 1.1776497 1.1876009 1.1984613 1.2019728 1.2148233 1.2439326 1.2622784 1.2926989 1.3654533 1.3958222 1.4246038 1.4898422 1.5229857 1.5732299 1.5943451 1.6791373 1.6876144 1.7547274 1.7778334 1.8264462 1.8466030 1.8905244 1.9627474 1.9857783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.50000 0.92000 1730 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853853 -3.3853850 -3.3797305 -3.3797296 -3.3761722 -3.3761712 -2.0034177 -2.0033427 -2.0031846 -2.0031672 -2.0029226 -2.0029182 -2.0023769 -2.0023722 -2.0021348 -2.0020816 -1.4519566 -0.4115017 -0.3999955 -0.3647309 -0.2113972 -0.2016315 0.1909116 0.2050094 0.3229825 0.3269126 0.3574363 0.3884769 0.3932868 0.4088429 0.4133510 0.4360311 0.4711325 0.4755610 0.5062979 0.5116644 0.5694375 0.5780320 0.8080501 0.8744752 0.9048712 0.9395773 0.9622886 1.0391070 1.0783735 1.1361139 1.1614637 1.1732725 1.1908774 1.1968256 1.2058426 1.2153587 1.2367649 1.2532055 1.2964545 1.3708144 1.4180875 1.4361250 1.4964785 1.5319645 1.5799101 1.6261114 1.6613752 1.6719048 1.7512283 1.7858695 1.8124087 1.8377123 1.8994878 1.9448410 1.9840394 1.9942787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.40000 0.52000 0.92000 1731 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3853966 -3.3797204 -3.3796246 -3.3761824 -3.3761603 -2.0034308 -2.0033442 -2.0031837 -2.0031691 -2.0029158 -2.0029121 -2.0023922 -2.0023607 -2.0021367 -2.0020797 -1.4517911 -0.4099576 -0.4021836 -0.3643935 -0.2109919 -0.2011297 0.1883488 0.2070426 0.3215766 0.3249572 0.3584438 0.3888117 0.3933087 0.4102947 0.4120961 0.4411891 0.4729399 0.4748633 0.4957782 0.5055686 0.5685123 0.5741970 0.8075735 0.8733265 0.9216096 0.9543021 0.9720768 1.0346200 1.0610444 1.1289936 1.1673467 1.1739344 1.1932287 1.1947404 1.2091027 1.2154165 1.2262767 1.2495472 1.2992012 1.3740244 1.4407335 1.4500303 1.4972433 1.5313507 1.5894387 1.6412503 1.6541253 1.6669871 1.7484415 1.7933857 1.8008024 1.8235505 1.9103209 1.9339320 1.9748701 1.9845748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.54000 0.92000 1732 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855606 -3.3854042 -3.3797146 -3.3795603 -3.3761884 -3.3761535 -2.0034101 -2.0033443 -2.0031829 -2.0031664 -2.0029190 -2.0029079 -2.0023919 -2.0023567 -2.0021404 -2.0020779 -1.4516909 -0.4082900 -0.4042236 -0.3641989 -0.2107908 -0.2007966 0.1868078 0.2084877 0.3206185 0.3236176 0.3590568 0.3887345 0.3933389 0.4101619 0.4121994 0.4486571 0.4678377 0.4774338 0.4892251 0.5012678 0.5680097 0.5718608 0.8071926 0.8726064 0.9375337 0.9578320 0.9878921 1.0237780 1.0476969 1.1248628 1.1705990 1.1795079 1.1919521 1.1942227 1.2105631 1.2153536 1.2179896 1.2481578 1.3008914 1.3757512 1.4566509 1.4687639 1.4935234 1.5218728 1.6003020 1.6258201 1.6663939 1.6714985 1.7546747 1.7931559 1.7986740 1.8026866 1.9215832 1.9322366 1.9628138 1.9750192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.56000 0.92000 1733 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855828 -3.3854064 -3.3797127 -3.3795386 -3.3761902 -3.3761514 -2.0033862 -2.0033568 -2.0031801 -2.0031657 -2.0029214 -2.0028924 -2.0023977 -2.0023555 -2.0021571 -2.0020682 -1.4516573 -0.4069859 -0.4056495 -0.3641354 -0.2107311 -0.2006800 0.1862938 0.2090112 0.3202818 0.3231369 0.3592620 0.3886691 0.3933529 0.4099094 0.4123869 0.4549083 0.4620537 0.4786258 0.4873667 0.4995694 0.5678517 0.5710743 0.8070516 0.8723610 0.9482352 0.9534050 1.0027135 1.0112392 1.0426482 1.1235167 1.1726800 1.1825911 1.1901681 1.1940742 1.2096694 1.2154147 1.2158950 1.2476347 1.3014592 1.3762616 1.4625332 1.4838046 1.4878104 1.5135564 1.6114070 1.6130934 1.6711509 1.6726176 1.7669738 1.7846865 1.7913274 1.8005089 1.9276031 1.9336344 1.9566757 1.9696006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.10000 0.94000 1734 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848798 -3.3848708 -3.3801225 -3.3801131 -3.3767073 -3.3756800 -2.0032622 -2.0031922 -2.0031777 -2.0031702 -2.0031495 -2.0030765 -2.0022919 -2.0022526 -2.0021735 -2.0021373 -1.4603353 -0.3996201 -0.3704908 -0.3570686 -0.3028355 -0.1796665 0.2049402 0.2998232 0.3049498 0.3111988 0.3557127 0.3675299 0.3756130 0.4561260 0.4574004 0.4933119 0.5059141 0.5067039 0.5531935 0.6147134 0.7049370 0.7153852 0.7162476 0.8277447 0.8579147 0.8820150 0.9141690 0.9625175 0.9785923 0.9918598 1.0842187 1.1341105 1.1398056 1.1474546 1.1596259 1.1851429 1.1914075 1.2048923 1.2521740 1.2644741 1.2973327 1.3670874 1.3787360 1.5171906 1.5705703 1.5791990 1.5893672 1.6151206 1.6464125 1.6653360 1.8272734 1.9136246 1.9944828 1.9991153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.12000 0.94000 1735 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848884 -3.3847468 -3.3802456 -3.3801058 -3.3766932 -3.3756918 -2.0032297 -2.0031906 -2.0031644 -2.0031611 -2.0031387 -2.0030589 -2.0022770 -2.0022438 -2.0021452 -2.0021295 -1.4601217 -0.3985223 -0.3748776 -0.3571601 -0.2983801 -0.1809642 0.2086244 0.2993530 0.3030883 0.3115824 0.3575336 0.3619631 0.3752422 0.4565313 0.4574505 0.4916676 0.5010355 0.5038240 0.5571498 0.6109446 0.6983764 0.7114176 0.7198439 0.8357206 0.8615088 0.8814076 0.9263703 0.9616085 0.9782423 1.0047296 1.0746457 1.1131587 1.1379125 1.1487018 1.1614420 1.1790523 1.1963180 1.2105932 1.2576083 1.2708787 1.3000301 1.3526808 1.3765074 1.5258389 1.5735979 1.5899588 1.6043708 1.6243393 1.6674286 1.6731531 1.8085240 1.9182674 1.9707918 1.9869977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.14000 0.94000 1736 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849067 -3.3845803 -3.3804139 -3.3800914 -3.3766757 -3.3757078 -2.0032332 -2.0031977 -2.0031701 -2.0031687 -2.0031424 -2.0030597 -2.0022853 -2.0022609 -2.0021496 -2.0021317 -1.4598425 -0.3970960 -0.3794772 -0.3578930 -0.2930361 -0.1826137 0.2132365 0.2956127 0.3036844 0.3126148 0.3540022 0.3597463 0.3755351 0.4562335 0.4581876 0.4895447 0.4957003 0.5005005 0.5607869 0.6065785 0.6874716 0.7081253 0.7275786 0.8406050 0.8665376 0.8846951 0.9411274 0.9578888 0.9785922 1.0208022 1.0665217 1.0894050 1.1391824 1.1432490 1.1575446 1.1785514 1.2042628 1.2162055 1.2638111 1.2762361 1.3010894 1.3391732 1.3781715 1.5288024 1.5695489 1.6024342 1.6299898 1.6370127 1.6825609 1.6914514 1.7894800 1.9214709 1.9426920 1.9750431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.16000 0.94000 1737 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849291 -3.3843774 -3.3806196 -3.3800734 -3.3766546 -3.3757269 -2.0032328 -2.0032028 -2.0031746 -2.0031677 -2.0031399 -2.0030777 -2.0023058 -2.0022801 -2.0021663 -2.0021280 -1.4595025 -0.3953773 -0.3840930 -0.3591608 -0.2870706 -0.1845490 0.2184624 0.2905020 0.3054317 0.3141005 0.3444115 0.3622567 0.3759625 0.4556078 0.4590417 0.4870203 0.4903872 0.4966857 0.5638212 0.6019246 0.6763046 0.7041805 0.7370753 0.8432058 0.8715971 0.8908573 0.9516981 0.9585851 0.9809667 1.0327560 1.0597411 1.0735401 1.1280550 1.1418683 1.1548445 1.1822239 1.2126876 1.2232849 1.2706098 1.2811022 1.2987662 1.3319982 1.3806167 1.5271882 1.5622836 1.6142819 1.6520148 1.6642502 1.6942294 1.7143275 1.7728818 1.9029299 1.9279897 1.9716635 1.9944844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.18000 0.94000 1738 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849556 -3.3841408 -3.3808601 -3.3800530 -3.3766305 -3.3757496 -2.0032353 -2.0032199 -2.0031841 -2.0031684 -2.0031438 -2.0030849 -2.0023209 -2.0022737 -2.0021735 -2.0021211 -1.4591074 -0.3934476 -0.3885408 -0.3608667 -0.2806925 -0.1866946 0.2237932 0.2852681 0.3076958 0.3159393 0.3336998 0.3650028 0.3762479 0.4546721 0.4596794 0.4841733 0.4852753 0.4925322 0.5661528 0.5972572 0.6657046 0.6996674 0.7475528 0.8446759 0.8767195 0.8970700 0.9446551 0.9767056 0.9848488 1.0266349 1.0559955 1.0790765 1.1098414 1.1455551 1.1545254 1.1864857 1.2190214 1.2328648 1.2766139 1.2868857 1.2932466 1.3302941 1.3837808 1.5222356 1.5517033 1.6241734 1.6766136 1.6951961 1.7091577 1.7327016 1.7622994 1.8707782 1.9170256 1.9657932 1.9881462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.20000 0.94000 1739 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849845 -3.3838746 -3.3811292 -3.3800297 -3.3766032 -3.3757743 -2.0032374 -2.0032267 -2.0031782 -2.0031591 -2.0031428 -2.0030708 -2.0023216 -2.0022625 -2.0021715 -2.0021159 -1.4586637 -0.3932650 -0.3907992 -0.3629292 -0.2740661 -0.1889664 0.2283996 0.2808946 0.3102417 0.3179588 0.3225349 0.3679451 0.3762123 0.4532671 0.4598561 0.4805178 0.4810970 0.4882301 0.5677891 0.5928329 0.6559542 0.6947658 0.7584858 0.8454518 0.8817992 0.9014846 0.9365058 0.9867335 0.9925460 1.0173252 1.0545270 1.0926979 1.0991693 1.1512431 1.1558879 1.1907298 1.2242265 1.2439933 1.2809105 1.2865873 1.2952103 1.3321289 1.3872547 1.5144876 1.5378372 1.6330538 1.7042118 1.7129099 1.7345331 1.7475331 1.7623167 1.8395830 1.9041351 1.9431786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.22000 0.94000 1740 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3835839 -3.3814252 -3.3800047 -3.3765735 -3.3758019 -2.0032639 -2.0032540 -2.0031767 -2.0031672 -2.0031321 -2.0030706 -2.0023307 -2.0022545 -2.0021750 -2.0021138 -1.4581788 -0.3970566 -0.3886111 -0.3652784 -0.2673272 -0.1912783 0.2310683 0.2786238 0.3086945 0.3149340 0.3207868 0.3710126 0.3757182 0.4511663 0.4593195 0.4762211 0.4778802 0.4840049 0.5687742 0.5888330 0.6471899 0.6895568 0.7692955 0.8457975 0.8854951 0.9030069 0.9288744 0.9828640 0.9933090 1.0283470 1.0526827 1.0913683 1.1153079 1.1569459 1.1609772 1.1947376 1.2288776 1.2547632 1.2798859 1.2840224 1.3045723 1.3350691 1.3907515 1.5037050 1.5210686 1.6416335 1.7126868 1.7379784 1.7502766 1.7658159 1.7784221 1.8152784 1.8930829 1.9212653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.24000 0.94000 1741 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850522 -3.3832723 -3.3817426 -3.3799780 -3.3765418 -3.3758319 -2.0032814 -2.0032793 -2.0031891 -2.0031724 -2.0031300 -2.0030665 -2.0023064 -2.0022611 -2.0021692 -2.0021186 -1.4576608 -0.4006684 -0.3861233 -0.3678523 -0.2605947 -0.1935429 0.2307414 0.2795071 0.2972852 0.3178691 0.3234876 0.3740208 0.3748105 0.4482099 0.4578797 0.4723046 0.4746312 0.4802100 0.5691963 0.5853067 0.6395357 0.6839590 0.7791986 0.8462855 0.8840681 0.9027495 0.9237637 0.9735488 0.9897061 1.0495662 1.0521316 1.1010541 1.1296338 1.1599710 1.1740071 1.1984683 1.2345274 1.2630918 1.2767483 1.2858704 1.3147725 1.3388750 1.3940419 1.4892239 1.5030234 1.6501872 1.7121776 1.7468052 1.7662606 1.7761210 1.8073602 1.8135927 1.8871014 1.9026183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.26000 0.94000 1742 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850879 -3.3829436 -3.3820770 -3.3799507 -3.3765082 -3.3758627 -2.0032955 -2.0032898 -2.0031921 -2.0031721 -2.0031200 -2.0030477 -2.0023191 -2.0022882 -2.0021694 -2.0021241 -1.4571181 -0.4038926 -0.3835570 -0.3705949 -0.2539799 -0.1956760 0.2275540 0.2826252 0.2860750 0.3218295 0.3264827 0.3729865 0.3773734 0.4444201 0.4554486 0.4684032 0.4714576 0.4772970 0.5691493 0.5820778 0.6331389 0.6776632 0.7871520 0.8479509 0.8752235 0.9049816 0.9201269 0.9575540 0.9948288 1.0543704 1.0729176 1.1180698 1.1400472 1.1631445 1.1900700 1.2022289 1.2424993 1.2630679 1.2809476 1.2882659 1.3256087 1.3434570 1.3969197 1.4706093 1.4852127 1.6586445 1.7094972 1.7278592 1.7849645 1.7970936 1.8179503 1.8396524 1.8866413 1.8967565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 986.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.28000 0.94000 1743 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851251 -3.3826053 -3.3824225 -3.3799216 -3.3764731 -3.3758944 -2.0033009 -2.0032908 -2.0031927 -2.0031675 -2.0031049 -2.0030422 -2.0023204 -2.0023005 -2.0021609 -2.0021190 -1.4565595 -0.4066836 -0.3809871 -0.3734534 -0.2475908 -0.1976017 0.2226397 0.2729464 0.2897383 0.3261947 0.3297089 0.3708222 0.3804566 0.4399780 0.4520857 0.4641723 0.4684781 0.4754966 0.5687118 0.5787456 0.6281358 0.6701695 0.7921920 0.8518731 0.8642330 0.9075378 0.9168349 0.9405376 1.0073921 1.0595291 1.0961179 1.1380772 1.1481195 1.1673110 1.2039406 1.2063589 1.2532246 1.2588039 1.2890588 1.2918196 1.3363883 1.3494094 1.3990329 1.4500786 1.4671523 1.6659852 1.6945912 1.7208783 1.7956565 1.8183113 1.8298556 1.8462318 1.8996819 1.9135015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.30000 0.94000 1744 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851632 -3.3827741 -3.3822616 -3.3798921 -3.3764379 -3.3759266 -2.0033113 -2.0032959 -2.0031923 -2.0031679 -2.0030894 -2.0030375 -2.0023222 -2.0023091 -2.0021609 -2.0021162 -1.4559940 -0.4090186 -0.3784824 -0.3763741 -0.2415319 -0.1992556 0.2171063 0.2614384 0.2964028 0.3307761 0.3331691 0.3682280 0.3833849 0.4351548 0.4479704 0.4596249 0.4658081 0.4746116 0.5679399 0.5748485 0.6244907 0.6609494 0.7942954 0.8538301 0.8597073 0.9061489 0.9104923 0.9325585 1.0243991 1.0667515 1.1183574 1.1550460 1.1570707 1.1737641 1.2078787 1.2157552 1.2522018 1.2666501 1.2968149 1.2993301 1.3462884 1.3572954 1.4000839 1.4311500 1.4481725 1.6624257 1.6833761 1.7235773 1.8020010 1.8248801 1.8365938 1.8563055 1.9246920 1.9411740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.32000 0.94000 1745 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852010 -3.3831257 -3.3819174 -3.3798623 -3.3764026 -3.3759586 -2.0033169 -2.0032953 -2.0031806 -2.0031659 -2.0030502 -2.0029982 -2.0023210 -2.0022997 -2.0021463 -2.0021020 -1.4554306 -0.4108883 -0.3793434 -0.3760694 -0.2359028 -0.2005888 0.2117048 0.2503866 0.3031677 0.3351964 0.3369728 0.3654893 0.3860493 0.4301970 0.4433797 0.4549402 0.4635660 0.4743362 0.5667472 0.5702141 0.6217978 0.6496779 0.7946309 0.8483502 0.8680268 0.8973602 0.9022825 0.9378846 1.0438924 1.0757203 1.1385543 1.1620479 1.1681369 1.1868531 1.2110216 1.2225142 1.2474892 1.2738258 1.3037126 1.3141262 1.3544211 1.3669948 1.3993723 1.4187331 1.4291352 1.6430186 1.6892867 1.7287534 1.8025379 1.8164513 1.8478696 1.8775799 1.9467617 1.9691540 1.9906563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.34000 0.94000 1746 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852382 -3.3834724 -3.3815798 -3.3798332 -3.3763679 -3.3759903 -2.0033286 -2.0032983 -2.0031794 -2.0031687 -2.0030361 -2.0029876 -2.0023267 -2.0023001 -2.0021405 -2.0020990 -1.4548781 -0.4122964 -0.3822755 -0.3738442 -0.2307933 -0.2015723 0.2069162 0.2399485 0.3094896 0.3389952 0.3409869 0.3631960 0.3883364 0.4252799 0.4386011 0.4502872 0.4618523 0.4744342 0.5634375 0.5665204 0.6192594 0.6364206 0.7947036 0.8465947 0.8757992 0.8861183 0.8987276 0.9478925 1.0643094 1.0860689 1.1551795 1.1695933 1.1733655 1.2000034 1.2139481 1.2262451 1.2450303 1.2750185 1.3092914 1.3310880 1.3613214 1.3759585 1.3955899 1.4132149 1.4194628 1.6233199 1.6980312 1.7350841 1.7913653 1.8176041 1.8544464 1.8992098 1.9553615 1.9670485 1.9785748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.36000 0.94000 1747 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852743 -3.3838088 -3.3812536 -3.3798048 -3.3763344 -3.3760211 -2.0033434 -2.0033062 -2.0031859 -2.0031741 -2.0030263 -2.0029816 -2.0023263 -2.0022985 -2.0021369 -2.0020942 -1.4543452 -0.4132562 -0.3851589 -0.3718221 -0.2262769 -0.2021981 0.2030533 0.2302273 0.3150176 0.3420259 0.3441001 0.3626363 0.3901593 0.4205622 0.4339048 0.4458046 0.4607663 0.4747578 0.5571899 0.5647054 0.6159155 0.6217519 0.7956498 0.8489670 0.8718697 0.8861197 0.8993889 0.9599128 1.0840870 1.0978298 1.1665450 1.1769371 1.1788135 1.2044123 1.2154414 1.2275611 1.2482365 1.2731939 1.3144625 1.3390102 1.3703196 1.3746070 1.4000774 1.4092174 1.4308818 1.6059952 1.7076432 1.7414881 1.7776598 1.8208903 1.8526346 1.9141030 1.9395381 1.9663825 1.9712538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.38000 0.94000 1748 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853090 -3.3841285 -3.3809434 -3.3797779 -3.3763021 -3.3760505 -2.0033567 -2.0033095 -2.0031787 -2.0031717 -2.0029943 -2.0029657 -2.0023262 -2.0022976 -2.0021313 -2.0020788 -1.4538400 -0.4137911 -0.3879600 -0.3700331 -0.2224042 -0.2024802 0.2003067 0.2213037 0.3195058 0.3426607 0.3465686 0.3651944 0.3914688 0.4161784 0.4294959 0.4416240 0.4603939 0.4752047 0.5501594 0.5626212 0.6058765 0.6118324 0.7979204 0.8548350 0.8661483 0.8847700 0.9078757 0.9731483 1.1013630 1.1110746 1.1739369 1.1794041 1.1878646 1.2028236 1.2127979 1.2249856 1.2551141 1.2718836 1.3190877 1.3417112 1.3542629 1.3880170 1.4121606 1.4209630 1.4503338 1.5915645 1.7178573 1.7447736 1.7672937 1.8193219 1.8429260 1.9159692 1.9237629 1.9589727 1.9812104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.40000 0.94000 1749 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853412 -3.3844280 -3.3806542 -3.3797529 -3.3762725 -3.3760778 -2.0033758 -2.0033162 -2.0031787 -2.0031714 -2.0029832 -2.0029616 -2.0023324 -2.0023000 -2.0021312 -2.0020731 -1.4533703 -0.4139331 -0.3906542 -0.3684923 -0.2191992 -0.2024534 0.1987631 0.2132437 0.3227839 0.3404804 0.3493339 0.3703177 0.3922963 0.4122668 0.4254975 0.4378721 0.4607713 0.4756986 0.5427857 0.5593325 0.5911572 0.6059280 0.8010580 0.8605037 0.8677046 0.8818181 0.9190784 0.9870550 1.1150847 1.1238267 1.1795962 1.1799513 1.1926844 1.1991251 1.2083771 1.2185836 1.2593609 1.2738876 1.3157142 1.3440001 1.3498812 1.3929877 1.4284731 1.4435347 1.4750921 1.5801048 1.7260413 1.7396196 1.7668618 1.8019705 1.8406778 1.9044739 1.9060181 1.9616785 1.9941636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.42000 0.94000 1750 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853710 -3.3846998 -3.3803912 -3.3797299 -3.3762450 -3.3761028 -2.0033779 -2.0033287 -2.0031744 -2.0031680 -2.0029683 -2.0029534 -2.0023506 -2.0023135 -2.0021317 -2.0020828 -1.4529430 -0.4137207 -0.3932221 -0.3672015 -0.2166548 -0.2021688 0.1984053 0.2061007 0.3247588 0.3372444 0.3519351 0.3766069 0.3927529 0.4090193 0.4219446 0.4347172 0.4619005 0.4761813 0.5352889 0.5529821 0.5793370 0.5992387 0.8038826 0.8642969 0.8761121 0.8817678 0.9307412 1.0010930 1.1240585 1.1328659 1.1764797 1.1842730 1.1906953 1.1984410 1.2044929 1.2136490 1.2593681 1.2785070 1.3004488 1.3509037 1.3590965 1.3963826 1.4473892 1.4678330 1.5038335 1.5717314 1.7195829 1.7406302 1.7698444 1.7797447 1.8428575 1.8867126 1.8895746 1.9687801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1022.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.44000 0.94000 1751 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3849425 -3.3801575 -3.3797097 -3.3762211 -3.3761249 -2.0033890 -2.0033336 -2.0031731 -2.0031682 -2.0029479 -2.0029428 -2.0023659 -2.0023455 -2.0021364 -2.0020894 -1.4525645 -0.4131967 -0.3956518 -0.3661517 -0.2147326 -0.2016923 0.1990451 0.1999848 0.3254335 0.3338287 0.3542297 0.3829718 0.3929797 0.4068013 0.4188110 0.4323827 0.4637405 0.4765901 0.5278250 0.5419489 0.5725479 0.5923120 0.8054102 0.8716136 0.8756336 0.8951515 0.9421521 1.0145935 1.1200239 1.1421427 1.1688553 1.1860365 1.1910036 1.1981601 1.2003057 1.2131617 1.2567390 1.2816163 1.2855411 1.3588681 1.3734098 1.4029035 1.4661493 1.4910724 1.5353411 1.5666104 1.7045580 1.7337193 1.7641451 1.7777876 1.8402383 1.8705739 1.8795023 1.9734543 1.9923645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.46000 0.94000 1752 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854193 -3.3851504 -3.3799565 -3.3796919 -3.3762004 -3.3761438 -2.0033895 -2.0033380 -2.0031707 -2.0031659 -2.0029373 -2.0029234 -2.0023679 -2.0023466 -2.0021352 -2.0020793 -1.4522403 -0.4124062 -0.3979363 -0.3653259 -0.2133622 -0.2011017 0.1946914 0.2006895 0.3249686 0.3306419 0.3561802 0.3881392 0.3931130 0.4063066 0.4160707 0.4312959 0.4662318 0.4768429 0.5204845 0.5281335 0.5693132 0.5857879 0.8056338 0.8719609 0.8854245 0.9121442 0.9527491 1.0265101 1.1051697 1.1521465 1.1584330 1.1818898 1.1947811 1.1974487 1.2009483 1.2145427 1.2524178 1.2673362 1.2897309 1.3642975 1.3919286 1.4140698 1.4826895 1.5114257 1.5645195 1.5690594 1.6887105 1.7101632 1.7660563 1.7812500 1.8283535 1.8581015 1.8816067 1.9663124 1.9838748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.48000 0.94000 1753 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854372 -3.3853215 -3.3797928 -3.3796777 -3.3761837 -3.3761597 -2.0034187 -2.0033417 -2.0031772 -2.0031676 -2.0029214 -2.0029197 -2.0023799 -2.0023625 -2.0021323 -2.0020823 -1.4519752 -0.4113925 -0.4000750 -0.3647025 -0.2124488 -0.2004844 0.1905118 0.2027369 0.3237229 0.3278699 0.3577605 0.3907915 0.3932290 0.4079701 0.4137477 0.4322460 0.4692463 0.4767741 0.5122408 0.5151004 0.5676309 0.5801620 0.8051205 0.8701011 0.9007428 0.9308073 0.9617944 1.0353931 1.0858747 1.1467443 1.1610810 1.1757483 1.1960321 1.1983637 1.2049209 1.2152677 1.2436789 1.2576888 1.2942358 1.3669733 1.4137240 1.4286657 1.4947121 1.5265511 1.5681298 1.6014841 1.6741573 1.6850615 1.7619354 1.7878373 1.8130748 1.8474586 1.8911359 1.9484245 1.9856887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.50000 0.94000 1754 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854518 -3.3854515 -3.3796678 -3.3796667 -3.3761721 -3.3761707 -2.0034356 -2.0033446 -2.0031843 -2.0031706 -2.0029176 -2.0029111 -2.0023916 -2.0023703 -2.0021355 -2.0020826 -1.4517730 -0.4101943 -0.4020716 -0.3642593 -0.2118862 -0.1999284 0.1873606 0.2048755 0.3222199 0.3255807 0.3589593 0.3913296 0.3933459 0.4101161 0.4120920 0.4362669 0.4725903 0.4759203 0.4998001 0.5078936 0.5666582 0.5757663 0.8043937 0.8686074 0.9176601 0.9500852 0.9684873 1.0393502 1.0659085 1.1363147 1.1659076 1.1741066 1.1948290 1.2011160 1.2084727 1.2158377 1.2309576 1.2540475 1.2977803 1.3681531 1.4371533 1.4448983 1.5006129 1.5334789 1.5759329 1.6320040 1.6586585 1.6675961 1.7540473 1.7937220 1.8003628 1.8328947 1.9045168 1.9373320 1.9861958 1.9979177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.52000 0.94000 1755 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855397 -3.3854609 -3.3796593 -3.3795820 -3.3761801 -3.3761612 -2.0034240 -2.0033365 -2.0031829 -2.0031664 -2.0029110 -2.0029090 -2.0023908 -2.0023533 -2.0021245 -2.0020761 -1.4516366 -0.4088467 -0.4039277 -0.3639761 -0.2115751 -0.1995104 0.1852541 0.2066499 0.3209474 0.3238875 0.3597631 0.3911313 0.3934534 0.4100442 0.4122644 0.4434449 0.4724614 0.4760679 0.4897923 0.5025218 0.5661038 0.5727795 0.8037769 0.8675936 0.9346021 0.9636238 0.9768982 1.0341186 1.0509069 1.1287546 1.1668526 1.1792256 1.1929899 1.2027152 1.2112549 1.2160507 1.2196309 1.2525461 1.3002209 1.3687958 1.4564555 1.4648539 1.5008285 1.5298222 1.5871132 1.6374814 1.6557906 1.6657839 1.7501960 1.7880930 1.8011799 1.8116941 1.9203638 1.9362472 1.9797576 1.9833033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.54000 0.94000 1756 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855836 -3.3854661 -3.3796553 -3.3795393 -3.3761839 -3.3761566 -2.0034073 -2.0033362 -2.0031783 -2.0031612 -2.0029193 -2.0028944 -2.0023945 -2.0023571 -2.0021307 -2.0020719 -1.4515679 -0.4074091 -0.4056124 -0.3638384 -0.2114396 -0.1992867 0.1841989 0.2076580 0.3202296 0.3229732 0.3601679 0.3909075 0.3935205 0.4094425 0.4126956 0.4521729 0.4651904 0.4784091 0.4855436 0.4991498 0.5658457 0.5712774 0.8034345 0.8670809 0.9496384 0.9609430 0.9951892 1.0173042 1.0463562 1.1248276 1.1683523 1.1839412 1.1910189 1.2023669 1.2107542 1.2150851 1.2161418 1.2518251 1.3014498 1.3690482 1.4671514 1.4856550 1.4984550 1.5179525 1.6001770 1.6197061 1.6661303 1.6693151 1.7566367 1.7831719 1.7893230 1.8036731 1.9352571 1.9397582 1.9687931 1.9729904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.573 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.08000 0.96000 1757 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849207 -3.3849147 -3.3800760 -3.3800699 -3.3767163 -3.3756700 -2.0032618 -2.0031721 -2.0031575 -2.0031554 -2.0031334 -2.0030724 -2.0022834 -2.0022497 -2.0021330 -2.0021243 -1.4604989 -0.4003381 -0.3665137 -0.3573058 -0.3067594 -0.1785346 0.2019155 0.2994717 0.3070178 0.3112971 0.3542738 0.3712070 0.3764593 0.4554596 0.4576370 0.4945731 0.5095812 0.5098256 0.5494047 0.6173065 0.7088811 0.7173305 0.7189704 0.8180670 0.8563340 0.8833197 0.9043452 0.9620455 0.9781004 0.9825385 1.0945995 1.1402400 1.1462756 1.1535498 1.1575590 1.1892089 1.1917154 1.1994255 1.2470802 1.2581303 1.2943126 1.3768213 1.3872425 1.5084508 1.5576426 1.5751547 1.5826318 1.6066953 1.6295575 1.6594229 1.8467345 1.9095223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 778.509 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.215 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.10000 0.96000 1758 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849299 -3.3848111 -3.3801811 -3.3800636 -3.3767053 -3.3756808 -2.0032614 -2.0031884 -2.0031688 -2.0031606 -2.0031370 -2.0030749 -2.0022851 -2.0022469 -2.0021382 -2.0021330 -1.4603165 -0.3994083 -0.3705926 -0.3574481 -0.3026057 -0.1796249 0.2050894 0.3002475 0.3041294 0.3116572 0.3558270 0.3662997 0.3762788 0.4561728 0.4573898 0.4931874 0.5047176 0.5073177 0.5531278 0.6147679 0.7010655 0.7144425 0.7213266 0.8278793 0.8596656 0.8810884 0.9139394 0.9609678 0.9778638 0.9952408 1.0849055 1.1251553 1.1437604 1.1496720 1.1621660 1.1817769 1.1946397 1.2033314 1.2524471 1.2652564 1.2973011 1.3604875 1.3849746 1.5179326 1.5627961 1.5849041 1.5926254 1.6141908 1.6496498 1.6653231 1.8273932 1.9138065 1.9915539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.12000 0.96000 1759 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849455 -3.3846633 -3.3803290 -3.3800500 -3.3766898 -3.3756950 -2.0032237 -2.0031920 -2.0031729 -2.0031629 -2.0031417 -2.0030757 -2.0022693 -2.0022565 -2.0021495 -2.0021234 -1.4600653 -0.3981326 -0.3750509 -0.3582297 -0.2974253 -0.1810889 0.2093184 0.2988987 0.3024646 0.3126291 0.3578101 0.3589543 0.3767116 0.4567752 0.4573421 0.4913180 0.4993426 0.5041198 0.5567416 0.6114932 0.6894369 0.7116178 0.7276380 0.8352914 0.8653905 0.8812843 0.9269362 0.9570083 0.9784411 1.0119100 1.0765220 1.1007812 1.1420021 1.1498020 1.1604602 1.1786168 1.2005789 1.2082487 1.2590331 1.2717931 1.3000347 1.3439697 1.3865159 1.5224709 1.5608544 1.5970981 1.6157952 1.6247357 1.6740920 1.6742576 1.8064551 1.9195313 1.9623475 1.9900550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.14000 0.96000 1760 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849653 -3.3844778 -3.3805167 -3.3800339 -3.3766707 -3.3757122 -2.0032210 -2.0031981 -2.0031736 -2.0031653 -2.0031466 -2.0030736 -2.0022988 -2.0022640 -2.0021641 -2.0021166 -1.4597498 -0.3965378 -0.3796519 -0.3595366 -0.2915385 -0.1828693 0.2143498 0.2939889 0.3039737 0.3140220 0.3498292 0.3601416 0.3772541 0.4564302 0.4581505 0.4890024 0.4939051 0.5002889 0.5598776 0.6076763 0.6775872 0.7080723 0.7357903 0.8393853 0.8722036 0.8848245 0.9427351 0.9514231 0.9806857 1.0277786 1.0695455 1.0794795 1.1344820 1.1500586 1.1527301 1.1829672 1.2072910 1.2146069 1.2666310 1.2771175 1.3004385 1.3329374 1.3885207 1.5224531 1.5556008 1.6082291 1.6391817 1.6480556 1.6849315 1.6990629 1.7864431 1.9162553 1.9386947 1.9769211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.16000 0.96000 1761 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849896 -3.3842577 -3.3807399 -3.3800150 -3.3766479 -3.3757333 -2.0032255 -2.0032053 -2.0031884 -2.0031652 -2.0031487 -2.0030815 -2.0023183 -2.0022662 -2.0021698 -2.0021186 -1.4593751 -0.3946605 -0.3842180 -0.3612725 -0.2851845 -0.1848957 0.2197902 0.2885502 0.3061343 0.3157587 0.3394019 0.3627370 0.3776755 0.4557442 0.4589515 0.4863265 0.4886211 0.4959901 0.5623878 0.6035204 0.6663917 0.7038277 0.7452336 0.8412187 0.8784627 0.8907418 0.9445950 0.9608640 0.9846719 1.0299469 1.0646421 1.0749556 1.1183996 1.1479703 1.1538835 1.1877150 1.2122446 1.2243281 1.2740337 1.2826085 1.2967858 1.3285633 1.3910434 1.5192247 1.5471658 1.6174628 1.6633482 1.6804091 1.6988171 1.7210119 1.7694850 1.8868038 1.9318932 1.9749480 1.9832896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.18000 0.96000 1762 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850174 -3.3840058 -3.3809958 -3.3799931 -3.3766221 -3.3757568 -2.0032330 -2.0032197 -2.0031833 -2.0031635 -2.0031419 -2.0030756 -2.0023214 -2.0022742 -2.0021723 -2.0021205 -1.4589475 -0.3925693 -0.3885924 -0.3633596 -0.2785402 -0.1870885 0.2250021 0.2834722 0.3087205 0.3177983 0.3280895 0.3655443 0.3777972 0.4546806 0.4594124 0.4833722 0.4836513 0.4913954 0.5642666 0.5992513 0.6561859 0.6990641 0.7555826 0.8416809 0.8842329 0.8964991 0.9369577 0.9797482 0.9885666 1.0167115 1.0627407 1.0899372 1.1021149 1.1480243 1.1571983 1.1919483 1.2163037 1.2359282 1.2793794 1.2897454 1.2908712 1.3287957 1.3936299 1.5134662 1.5355247 1.6261089 1.6919993 1.7056502 1.7234588 1.7373049 1.7588302 1.8529994 1.9195159 1.9553695 1.9938134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1085.536 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.20000 0.96000 1763 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850489 -3.3837272 -3.3812781 -3.3799687 -3.3765935 -3.3757832 -2.0032492 -2.0032278 -2.0031747 -2.0031594 -2.0031368 -2.0030654 -2.0023240 -2.0022489 -2.0021691 -2.0021125 -1.4584741 -0.3929307 -0.3900596 -0.3657313 -0.2717446 -0.1893622 0.2289786 0.2798066 0.3112713 0.3164447 0.3203369 0.3685265 0.3774831 0.4530289 0.4592912 0.4791392 0.4802364 0.4867166 0.5655494 0.5950889 0.6471176 0.6939275 0.7664379 0.8412440 0.8889446 0.9003637 0.9288980 0.9866353 0.9925401 1.0134661 1.0613069 1.0925963 1.1113959 1.1496263 1.1624420 1.1959516 1.2201806 1.2478048 1.2824336 1.2841188 1.3000426 1.3314019 1.3962147 1.5052319 1.5207027 1.6349835 1.7159888 1.7248033 1.7448606 1.7583409 1.7613757 1.8221652 1.9058937 1.9320348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.22000 0.96000 1764 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850831 -3.3834257 -3.3815856 -3.3799438 -3.3765627 -3.3758118 -2.0032665 -2.0032483 -2.0031881 -2.0031649 -2.0031387 -2.0030659 -2.0022970 -2.0022849 -2.0021589 -2.0021217 -1.4579627 -0.3967028 -0.3876420 -0.3683293 -0.2649161 -0.1916312 0.2304631 0.2788210 0.3031951 0.3158280 0.3228717 0.3716095 0.3766260 0.4505693 0.4583568 0.4751084 0.4769964 0.4822584 0.5663107 0.5911844 0.6392692 0.6884354 0.7772076 0.8404483 0.8895995 0.9020671 0.9219017 0.9794284 0.9893118 1.0319276 1.0601470 1.0970850 1.1306970 1.1521275 1.1708106 1.1996211 1.2243104 1.2589489 1.2779089 1.2849472 1.3105831 1.3347788 1.3982917 1.4937351 1.5038631 1.6442264 1.7184942 1.7506441 1.7550981 1.7634948 1.7973138 1.8041426 1.8945306 1.9107323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.24000 0.96000 1765 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851185 -3.3831050 -3.3819126 -3.3799165 -3.3765300 -3.3758425 -2.0032837 -2.0032709 -2.0031914 -2.0031727 -2.0031336 -2.0030646 -2.0023035 -2.0022919 -2.0021672 -2.0021263 -1.4574218 -0.4001546 -0.3850745 -0.3710976 -0.2581634 -0.1938087 0.2288316 0.2811175 0.2909701 0.3196720 0.3257408 0.3746284 0.3752902 0.4472071 0.4564637 0.4712189 0.4737754 0.4785544 0.5666405 0.5875123 0.6327336 0.6823990 0.7869283 0.8403198 0.8819875 0.9049062 0.9168579 0.9647433 0.9919116 1.0552521 1.0615749 1.1111533 1.1453323 1.1554197 1.1840836 1.2028978 1.2300118 1.2659430 1.2764859 1.2869895 1.3218606 1.3385870 1.3996304 1.4770163 1.4877577 1.6538326 1.7167904 1.7353391 1.7754426 1.7806434 1.8119304 1.8311770 1.8892490 1.8952609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.26000 0.96000 1766 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851551 -3.3827705 -3.3822532 -3.3798882 -3.3764958 -3.3758738 -2.0032947 -2.0032867 -2.0031942 -2.0031721 -2.0031164 -2.0030430 -2.0023127 -2.0022989 -2.0021671 -2.0021237 -1.4568601 -0.4031979 -0.3824671 -0.3739844 -0.2515915 -0.1958147 0.2247660 0.2785609 0.2862505 0.3240340 0.3288303 0.3730824 0.3779118 0.4430650 0.4535864 0.4669360 0.4706780 0.4761247 0.5666124 0.5838113 0.6276285 0.6754027 0.7941153 0.8425445 0.8701490 0.9074698 0.9137762 0.9463162 1.0029353 1.0658195 1.0794722 1.1297145 1.1550257 1.1599215 1.1994076 1.2062183 1.2389131 1.2631933 1.2846572 1.2897522 1.3334673 1.3433018 1.3999979 1.4563744 1.4722368 1.6633547 1.7042196 1.7231157 1.7860594 1.8023631 1.8325525 1.8460274 1.8956017 1.8990814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 641.339 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.28000 0.96000 1767 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851930 -3.3826024 -3.3824292 -3.3798593 -3.3764603 -3.3759058 -2.0033052 -2.0032912 -2.0031954 -2.0031685 -2.0031011 -2.0030386 -2.0023271 -2.0023108 -2.0021634 -2.0021193 -1.4562866 -0.4058035 -0.3798868 -0.3769389 -0.2453047 -0.1975789 0.2194776 0.2666663 0.2925701 0.3287581 0.3320977 0.3705189 0.3809342 0.4383793 0.4498416 0.4621764 0.4678103 0.4748903 0.5662947 0.5796629 0.6239714 0.6668997 0.7975949 0.8485772 0.8590075 0.9043146 0.9138768 0.9311706 1.0191214 1.0721688 1.1034431 1.1477795 1.1620796 1.1673378 1.2084987 1.2118947 1.2516527 1.2584647 1.2941195 1.2947821 1.3444768 1.3496951 1.3988596 1.4355422 1.4554772 1.6679105 1.6851058 1.7245501 1.7926100 1.8245459 1.8360748 1.8497621 1.9184115 1.9247486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.30000 0.96000 1768 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852310 -3.3829549 -3.3820840 -3.3798298 -3.3764249 -3.3759377 -2.0033116 -2.0032954 -2.0031802 -2.0031674 -2.0030808 -2.0030188 -2.0023189 -2.0023116 -2.0021546 -2.0021152 -1.4557106 -0.4079576 -0.3799250 -0.3773826 -0.2394047 -0.1990438 0.2139256 0.2551690 0.2993862 0.3336814 0.3355294 0.3676233 0.3837728 0.4334262 0.4454558 0.4571941 0.4652874 0.4744352 0.5657445 0.5747429 0.6214652 0.6564231 0.7980386 0.8507068 0.8583900 0.8992518 0.9033225 0.9314976 1.0382794 1.0801908 1.1263571 1.1591300 1.1681337 1.1816279 1.2111099 1.2197247 1.2531349 1.2648433 1.3031395 1.3051081 1.3536127 1.3588977 1.3960040 1.4182386 1.4374420 1.6505900 1.6887998 1.7290693 1.7974503 1.8193280 1.8487934 1.8627379 1.9480273 1.9545545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.32000 0.96000 1769 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852688 -3.3833048 -3.3817429 -3.3798004 -3.3763899 -3.3759696 -2.0033206 -2.0032963 -2.0031772 -2.0031692 -2.0030479 -2.0029959 -2.0023240 -2.0023100 -2.0021444 -2.0021005 -1.4551412 -0.4096594 -0.3828804 -0.3750278 -0.2339875 -0.2001691 0.2087358 0.2442428 0.3060119 0.3382620 0.3392785 0.3647943 0.3863149 0.4284109 0.4407222 0.4522024 0.4632155 0.4744441 0.5649257 0.5690184 0.6194075 0.6438009 0.7973239 0.8467832 0.8696376 0.8895501 0.8943832 0.9395458 1.0588398 1.0894703 1.1472190 1.1654057 1.1736131 1.1976942 1.2133607 1.2248012 1.2507123 1.2700636 1.3106948 1.3226060 1.3608615 1.3683696 1.3904508 1.4106548 1.4194736 1.6295355 1.6989186 1.7351304 1.7975424 1.8087568 1.8614016 1.8832387 1.9686920 1.9795148 1.9867917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.34000 0.96000 1770 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853056 -3.3836474 -3.3814105 -3.3797719 -3.3763557 -3.3760010 -2.0033393 -2.0033018 -2.0031831 -2.0031744 -2.0030342 -2.0029887 -2.0023350 -2.0023127 -2.0021424 -2.0020977 -1.4545873 -0.4109202 -0.3857773 -0.3728561 -0.2291366 -0.2009353 0.2043118 0.2339972 0.3120118 0.3418501 0.3430987 0.3629712 0.3884590 0.4235007 0.4359311 0.4473535 0.4616932 0.4747280 0.5619211 0.5645390 0.6168825 0.6292978 0.7970356 0.8471839 0.8742369 0.8840107 0.8917751 0.9497102 1.0795180 1.0997440 1.1651418 1.1701296 1.1788958 1.2061833 1.2153971 1.2276517 1.2531111 1.2695333 1.3169982 1.3390094 1.3677928 1.3745358 1.3861237 1.4045462 1.4175104 1.6107258 1.7099316 1.7418285 1.7856156 1.8102347 1.8667645 1.9050222 1.9529098 1.9795334 1.9801095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.36000 0.96000 1771 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853411 -3.3839758 -3.3810917 -3.3797446 -3.3763228 -3.3760312 -2.0033456 -2.0033119 -2.0031853 -2.0031734 -2.0030024 -2.0029662 -2.0023341 -2.0023156 -2.0021343 -2.0020824 -1.4540574 -0.4117607 -0.3885782 -0.3709040 -0.2249163 -0.2013449 0.2009127 0.2245199 0.3170857 0.3440222 0.3457030 0.3639046 0.3901369 0.4188360 0.4313330 0.4427723 0.4608166 0.4751697 0.5550221 0.5631393 0.6124774 0.6142185 0.7979762 0.8516364 0.8674588 0.8827923 0.9007329 0.9611835 1.0989579 1.1109012 1.1741483 1.1789600 1.1843233 1.2064864 1.2149640 1.2274121 1.2606528 1.2673969 1.3226514 1.3445941 1.3619360 1.3827699 1.3982928 1.4003414 1.4339490 1.5948162 1.7216130 1.7468402 1.7738135 1.8139015 1.8613046 1.9197932 1.9311762 1.9684741 1.9809071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.38000 0.96000 1772 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853750 -3.3842867 -3.3807916 -3.3797178 -3.3762919 -3.3760597 -2.0033732 -2.0033230 -2.0031830 -2.0031722 -2.0029906 -2.0029660 -2.0023412 -2.0023068 -2.0021323 -2.0020766 -1.4535596 -0.4122118 -0.3912535 -0.3691939 -0.2213650 -0.2014231 0.1986851 0.2158833 0.3210210 0.3426418 0.3486008 0.3682342 0.3913312 0.4145375 0.4270989 0.4385690 0.4606554 0.4756919 0.5475898 0.5613472 0.5971462 0.6082732 0.8000127 0.8588940 0.8644278 0.8790789 0.9140310 0.9736341 1.1151295 1.1224367 1.1773197 1.1869093 1.1910611 1.2026096 1.2113801 1.2219645 1.2661794 1.2691601 1.3229982 1.3479727 1.3517314 1.3855346 1.4114929 1.4226273 1.4561108 1.5818687 1.7326565 1.7438405 1.7706793 1.8150730 1.8449109 1.9115885 1.9210687 1.9646935 1.9864318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1093.564 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.32000 0.40000 0.96000 1773 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845720 -3.3805146 -3.3796937 -3.3762629 -3.3760858 -2.0033763 -2.0033304 -2.0031757 -2.0031686 -2.0029733 -2.0029524 -2.0023437 -2.0023071 -2.0021291 -2.0020699 -1.4531016 -0.4123117 -0.3937788 -0.3677353 -0.2184892 -0.2012154 0.1976695 0.2081473 0.3236866 0.3395022 0.3513886 0.3745553 0.3920991 0.4107505 0.4233068 0.4348859 0.4612509 0.4762303 0.5399706 0.5578830 0.5822960 0.6020200 0.8021757 0.8632725 0.8718474 0.8759553 0.9275835 0.9867447 1.1257033 1.1332194 1.1788070 1.1911292 1.1948424 1.1984383 1.2069285 1.2151668 1.2680261 1.2736465 1.3095296 1.3536650 1.3577244 1.3851456 1.4311504 1.4484025 1.4824979 1.5717972 1.7288924 1.7460873 1.7755136 1.8030214 1.8356420 1.8922339 1.9077582 1.9692031 1.9929733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.42000 0.96000 1774 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854339 -3.3848303 -3.3802666 -3.3796716 -3.3762372 -3.3761094 -2.0033816 -2.0033318 -2.0031747 -2.0031674 -2.0029681 -2.0029521 -2.0023673 -2.0023446 -2.0021372 -2.0020936 -1.4526901 -0.4121044 -0.3961371 -0.3665258 -0.2162628 -0.2007865 0.1977993 0.2013618 0.3250419 0.3358775 0.3538771 0.3816061 0.3925623 0.4076917 0.4199498 0.4318766 0.4625996 0.4767389 0.5323266 0.5497286 0.5721996 0.5952188 0.8033939 0.8695568 0.8723279 0.8863243 0.9406635 1.0001035 1.1257745 1.1430834 1.1764061 1.1895881 1.1959966 1.1988763 1.2016014 1.2126832 1.2663670 1.2789306 1.2917074 1.3593013 1.3703330 1.3914479 1.4511649 1.4740180 1.5121431 1.5644151 1.7139226 1.7506391 1.7783860 1.7855367 1.8354363 1.8754989 1.8901466 1.9743530 1.9888847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.44000 0.96000 1775 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3850561 -3.3800487 -3.3796527 -3.3762149 -3.3761299 -2.0033907 -2.0033370 -2.0031728 -2.0031670 -2.0029532 -2.0029422 -2.0023708 -2.0023469 -2.0021359 -2.0020898 -1.4523312 -0.4116356 -0.3983178 -0.3655532 -0.2146248 -0.2002121 0.1955471 0.1989215 0.3251773 0.3323268 0.3560192 0.3882730 0.3928606 0.4059235 0.4169873 0.4298408 0.4646797 0.4771556 0.5247956 0.5362748 0.5678587 0.5885329 0.8034213 0.8690147 0.8814846 0.9023610 0.9527410 1.0131912 1.1140178 1.1527914 1.1691662 1.1855191 1.1963111 1.1995010 1.2016193 1.2138712 1.2614425 1.2740778 1.2859488 1.3612575 1.3874865 1.4053118 1.4704624 1.4976651 1.5439858 1.5599894 1.6978834 1.7345690 1.7769394 1.7859273 1.8292578 1.8691741 1.8751868 1.9682256 1.9822025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.46000 0.96000 1776 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854779 -3.3852460 -3.3798655 -3.3796366 -3.3761956 -3.3761473 -2.0034004 -2.0033298 -2.0031739 -2.0031619 -2.0029191 -2.0029179 -2.0023737 -2.0023531 -2.0021186 -2.0020779 -1.4520302 -0.4109507 -0.4003180 -0.3647989 -0.2134892 -0.1995784 0.1907673 0.2007204 0.3243390 0.3291376 0.3577880 0.3926240 0.3931408 0.4066175 0.4144069 0.4294108 0.4674134 0.4774070 0.5174275 0.5211836 0.5660235 0.5825314 0.8026980 0.8667799 0.8962112 0.9203296 0.9630854 1.0252502 1.0954035 1.1583902 1.1617322 1.1790287 1.1946877 1.2037589 1.2048618 1.2154388 1.2507923 1.2644723 1.2911947 1.3613575 1.4084487 1.4226578 1.4874264 1.5175367 1.5588731 1.5769544 1.6823534 1.7078873 1.7741614 1.7901983 1.8154560 1.8590569 1.8796920 1.9503308 1.9853432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.40000 0.48000 0.96000 1777 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854944 -3.3853971 -3.3797226 -3.3796240 -3.3761808 -3.3761617 -2.0034396 -2.0033343 -2.0031917 -2.0031654 -2.0029168 -2.0029106 -2.0023924 -2.0023868 -2.0021227 -2.0020839 -1.4517915 -0.4100897 -0.4021428 -0.3642420 -0.2127544 -0.1989737 0.1870234 0.2028378 0.3229372 0.3264633 0.3591691 0.3932868 0.3937891 0.4094552 0.4122973 0.4318075 0.4706687 0.4772875 0.5059203 0.5109275 0.5650559 0.5776097 0.8017332 0.8649915 0.9129767 0.9397508 0.9705503 1.0352579 1.0740373 1.1466890 1.1663204 1.1749096 1.1937240 1.2074332 1.2076412 1.2161402 1.2361427 1.2603746 1.2956239 1.3609684 1.4319756 1.4405378 1.4995945 1.5309507 1.5625604 1.6091544 1.6695949 1.6806530 1.7644515 1.7924993 1.8039926 1.8432656 1.8943484 1.9389512 1.9884301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1315.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.42000 0.50000 0.96000 1778 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855066 -3.3855063 -3.3796150 -3.3796149 -3.3761715 -3.3761699 -2.0034271 -2.0033368 -2.0031889 -2.0031678 -2.0029133 -2.0029084 -2.0023919 -2.0023527 -2.0021239 -2.0020762 -1.4516186 -0.4090837 -0.4038019 -0.3638616 -0.2123185 -0.1984768 0.1843401 0.2048280 0.3214736 0.3244093 0.3601567 0.3933777 0.3935758 0.4102285 0.4120476 0.4380298 0.4741962 0.4760305 0.4927776 0.5047721 0.5645054 0.5740050 0.8008720 0.8637044 0.9303646 0.9599252 0.9739252 1.0410969 1.0532528 1.1357798 1.1652384 1.1790118 1.1930715 1.2096004 1.2110688 1.2164882 1.2226530 1.2581619 1.2989094 1.3607815 1.4548097 1.4594614 1.5053867 1.5347944 1.5714886 1.6379189 1.6539478 1.6642758 1.7542095 1.7845539 1.8044030 1.8215387 1.9129535 1.9380059 1.9859444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.52000 0.96000 1779 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855725 -3.3855135 -3.3796090 -3.3795512 -3.3761776 -3.3761633 -2.0034344 -2.0033379 -2.0031824 -2.0031677 -2.0029020 -2.0028857 -2.0023909 -2.0023549 -2.0021229 -2.0020744 -1.4515138 -0.4079544 -0.4053079 -0.3636408 -0.2120950 -0.1981513 0.1827251 0.2062494 0.3203920 0.3230990 0.3607507 0.3929599 0.3936824 0.4092595 0.4127897 0.4470950 0.4705423 0.4774370 0.4848666 0.5000393 0.5642111 0.5718245 0.8002969 0.8629280 0.9468588 0.9691493 0.9830723 1.0270038 1.0494652 1.1279862 1.1648012 1.1840607 1.1918295 1.2088263 1.2126315 1.2146748 1.2165505 1.2570421 1.3008956 1.3606796 1.4686827 1.4830072 1.5060484 1.5270893 1.5846485 1.6310260 1.6578715 1.6651979 1.7504140 1.7774092 1.7974389 1.8066135 1.9332245 1.9432305 1.9751573 1.9928956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.46000 0.54000 0.96000 1780 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855950 -3.3855164 -3.3796073 -3.3795301 -3.3761797 -3.3761611 -2.0034352 -2.0033385 -2.0031820 -2.0031684 -2.0029177 -2.0028970 -2.0023967 -2.0023606 -2.0021304 -2.0020765 -1.4514787 -0.4068470 -0.4065388 -0.3635685 -0.2120273 -0.1980384 0.1821859 0.2067654 0.3199935 0.3226467 0.3609469 0.3927780 0.3937367 0.4088965 0.4129664 0.4545692 0.4634549 0.4788790 0.4831641 0.4980774 0.5641154 0.5710921 0.8000968 0.8626683 0.9600442 0.9611680 1.0011597 1.0084285 1.0505914 1.1250987 1.1650393 1.1864298 1.1910123 1.2055429 1.2129569 1.2143589 1.2163406 1.2565588 1.3015590 1.3606306 1.4739690 1.4982661 1.5077172 1.5145167 1.5948984 1.6175999 1.6653686 1.6662411 1.7535040 1.7748226 1.7835001 1.8073881 1.9459220 1.9487848 1.9631683 1.9875229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.06000 0.98000 1781 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849529 -3.3849492 -3.3800397 -3.3800361 -3.3767239 -3.3756628 -2.0032609 -2.0031651 -2.0031545 -2.0031533 -2.0031255 -2.0030696 -2.0022758 -2.0022476 -2.0021301 -2.0021240 -1.4606288 -0.4009248 -0.3630183 -0.3574940 -0.3101416 -0.1776718 0.1995288 0.2989212 0.3089226 0.3113880 0.3531312 0.3741353 0.3771252 0.4548658 0.4578329 0.4955567 0.5126673 0.5127557 0.5460584 0.6188175 0.7140590 0.7182280 0.7218724 0.8079935 0.8545802 0.8846449 0.8986039 0.9611972 0.9738974 0.9780610 1.1046457 1.1379636 1.1515839 1.1534631 1.1683979 1.1922941 1.1929720 1.1953409 1.2419567 1.2507753 1.2914294 1.3870693 1.3950694 1.4985176 1.5474852 1.5708511 1.5787361 1.5995096 1.6146663 1.6549747 1.8653448 1.9056477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.718 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.08000 0.98000 1782 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849606 -3.3848655 -3.3801252 -3.3800301 -3.3767152 -3.3756710 -2.0032561 -2.0031753 -2.0031559 -2.0031555 -2.0031335 -2.0030880 -2.0022752 -2.0022598 -2.0021357 -2.0021230 -1.4604800 -0.4001717 -0.3666358 -0.3576877 -0.3064169 -0.1785485 0.2021340 0.2997028 0.3063197 0.3117347 0.3544021 0.3699897 0.3771137 0.4554882 0.4576578 0.4944428 0.5081300 0.5106002 0.5494857 0.6173321 0.7050693 0.7164931 0.7234124 0.8185774 0.8571216 0.8836120 0.9039353 0.9599914 0.9778561 0.9859673 1.0952031 1.1363936 1.1398220 1.1593133 1.1617897 1.1848703 1.1950470 1.1981127 1.2471713 1.2590221 1.2944346 1.3698076 1.3934143 1.5086404 1.5534292 1.5801305 1.5840865 1.6054030 1.6332367 1.6596641 1.8461552 1.9093318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.518 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.10000 0.98000 1783 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849744 -3.3847378 -3.3802535 -3.3800190 -3.3767019 -3.3756831 -2.0032382 -2.0031796 -2.0031566 -2.0031543 -2.0031335 -2.0030865 -2.0022539 -2.0022505 -2.0021370 -2.0021081 -1.4602599 -0.3990602 -0.3708553 -0.3585084 -0.3014786 -0.1798189 0.2058918 0.3007512 0.3024685 0.3126327 0.3561599 0.3633878 0.3776279 0.4563314 0.4574112 0.4928182 0.5028334 0.5075883 0.5530678 0.6151669 0.6925651 0.7142937 0.7284529 0.8282690 0.8620082 0.8825909 0.9143398 0.9561504 0.9783295 1.0025498 1.0866975 1.1130241 1.1378185 1.1604797 1.1650297 1.1772867 1.1988424 1.2015484 1.2537843 1.2668328 1.2978762 1.3512436 1.3947588 1.5145840 1.5537029 1.5925920 1.6025305 1.6133471 1.6576807 1.6668679 1.8240656 1.9152325 1.9829795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.12000 0.98000 1784 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849926 -3.3845711 -3.3804212 -3.3800042 -3.3766846 -3.3756991 -2.0032112 -2.0031902 -2.0031613 -2.0031554 -2.0031409 -2.0030710 -2.0022574 -2.0022544 -2.0021424 -2.0021094 -1.4599722 -0.3976125 -0.3753744 -0.3598346 -0.2957224 -0.1814320 0.2106023 0.2972471 0.3026496 0.3139084 0.3549125 0.3582937 0.3782417 0.4570100 0.4573480 0.4907376 0.4973439 0.5038146 0.5563079 0.6123828 0.6798079 0.7112578 0.7352863 0.8345903 0.8694697 0.8835532 0.9284998 0.9508972 0.9801336 1.0201245 1.0796009 1.0890306 1.1346734 1.1543895 1.1609592 1.1817542 1.2026290 1.2076442 1.2617637 1.2731281 1.3001895 1.3365370 1.3967698 1.5161234 1.5500471 1.6029812 1.6268831 1.6318662 1.6765669 1.6835364 1.8019003 1.9202688 1.9526279 1.9885148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.14000 0.98000 1785 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850144 -3.3843670 -3.3806269 -3.3799868 -3.3766634 -3.3757183 -2.0032087 -2.0031995 -2.0031719 -2.0031528 -2.0031448 -2.0030711 -2.0022995 -2.0022585 -2.0021618 -2.0021107 -1.4596218 -0.3958578 -0.3799683 -0.3615746 -0.2894313 -0.1833242 0.2159518 0.2918064 0.3046746 0.3155233 0.3449526 0.3607242 0.3787617 0.4565410 0.4582349 0.4882455 0.4919316 0.4994534 0.5590142 0.6090618 0.6677302 0.7074014 0.7435638 0.8376065 0.8777810 0.8870209 0.9443699 0.9458706 0.9837206 1.0308575 1.0730294 1.0755405 1.1255870 1.1440229 1.1622514 1.1879203 1.2058872 1.2169671 1.2706077 1.2785707 1.2991914 1.3284489 1.3989278 1.5144207 1.5435157 1.6113265 1.6497926 1.6642171 1.6890583 1.7077864 1.7816239 1.9029308 1.9424090 1.9751019 1.9945420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.16000 0.98000 1786 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850410 -3.3841315 -3.3808673 -3.3799665 -3.3766390 -3.3757411 -2.0032236 -2.0032104 -2.0031865 -2.0031625 -2.0031477 -2.0030785 -2.0023216 -2.0022703 -2.0021706 -2.0021186 -1.4592144 -0.3938337 -0.3844744 -0.3636593 -0.2828034 -0.1854209 0.2214470 0.2863519 0.3071430 0.3174511 0.3338835 0.3633961 0.3790296 0.4557563 0.4589146 0.4854340 0.4867750 0.4946679 0.5611274 0.6053238 0.6567613 0.7028785 0.7530500 0.8384200 0.8851134 0.8921410 0.9376221 0.9648217 0.9882868 1.0213708 1.0712191 1.0830341 1.1095872 1.1412593 1.1643282 1.1924677 1.2087601 1.2281428 1.2776140 1.2848453 1.2942873 1.3265879 1.4008930 1.5103047 1.5339061 1.6192037 1.6776445 1.6955914 1.7070460 1.7282202 1.7649528 1.8690099 1.9350441 1.9684303 1.9810925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.18000 0.98000 1787 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850704 -3.3838653 -3.3811365 -3.3799441 -3.3766117 -3.3757659 -2.0032346 -2.0032224 -2.0031727 -2.0031598 -2.0031482 -2.0030499 -2.0023139 -2.0022854 -2.0021591 -2.0021274 -1.4587570 -0.3915956 -0.3887640 -0.3660292 -0.2759848 -0.1876394 0.2262943 0.2817288 0.3100081 0.3196349 0.3221424 0.3662662 0.3788990 0.4545032 0.4591318 0.4820594 0.4823893 0.4896383 0.5626878 0.6013438 0.6471169 0.6978860 0.7635007 0.8377698 0.8910638 0.8968546 0.9300448 0.9839890 0.9906174 1.0075024 1.0697600 1.0963129 1.1040396 1.1417999 1.1674086 1.1967609 1.2118442 1.2401741 1.2816550 1.2876220 1.2947871 1.3282442 1.4029859 1.5041866 1.5209218 1.6278364 1.7089344 1.7139295 1.7399911 1.7427963 1.7559369 1.8348734 1.9199804 1.9441471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.20000 0.98000 1788 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851028 -3.3835751 -3.3814328 -3.3799190 -3.3765821 -3.3757934 -2.0032552 -2.0032255 -2.0031897 -2.0031588 -2.0031419 -2.0030557 -2.0023252 -2.0022809 -2.0021602 -2.0021223 -1.4582569 -0.3928281 -0.3891176 -0.3686302 -0.2690947 -0.1898947 0.2293266 0.2791107 0.3091701 0.3139715 0.3222105 0.3692812 0.3782430 0.4525338 0.4586471 0.4779108 0.4792027 0.4845972 0.5637517 0.5973003 0.6388844 0.6925202 0.7745534 0.8361789 0.8942337 0.8994976 0.9224435 0.9851511 0.9898018 1.0148009 1.0686998 1.0947161 1.1265581 1.1437268 1.1721040 1.2003263 1.2151495 1.2524096 1.2810393 1.2840228 1.3058613 1.3310956 1.4043162 1.4959605 1.5048532 1.6372993 1.7234650 1.7412960 1.7482466 1.7552156 1.7813471 1.8068113 1.9056297 1.9211673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.22000 0.98000 1789 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851385 -3.3832634 -3.3817504 -3.3798925 -3.3765502 -3.3758236 -2.0032739 -2.0032544 -2.0031921 -2.0031667 -2.0031380 -2.0030644 -2.0023011 -2.0022875 -2.0021648 -2.0021275 -1.4577225 -0.3964878 -0.3865707 -0.3714094 -0.2622395 -0.1921002 0.2294369 0.2796030 0.2969620 0.3175019 0.3249658 0.3723868 0.3769942 0.4496616 0.4572663 0.4741553 0.4759699 0.4800127 0.5643981 0.5932852 0.6321161 0.6867009 0.7855630 0.8344321 0.8887374 0.9033500 0.9159271 0.9724977 0.9899057 1.0374418 1.0693679 1.1046570 1.1464345 1.1477047 1.1801621 1.2035646 1.2190033 1.2637412 1.2760407 1.2859742 1.3175069 1.3345121 1.4048240 1.4833426 1.4883820 1.6475634 1.7235702 1.7439603 1.7648027 1.7662390 1.8034720 1.8183079 1.8949554 1.9016330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 973.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.24000 0.98000 1790 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851747 -3.3829357 -3.3820850 -3.3798646 -3.3765168 -3.3758543 -2.0032879 -2.0032701 -2.0031947 -2.0031717 -2.0031263 -2.0030612 -2.0023067 -2.0022950 -2.0021668 -2.0021244 -1.4571625 -0.3997632 -0.3839487 -0.3743156 -0.2555215 -0.1941728 0.2265969 0.2831781 0.2845665 0.3217557 0.3279476 0.3750656 0.3755789 0.4458935 0.4548984 0.4700289 0.4727952 0.4767361 0.5647044 0.5891972 0.6268785 0.6801306 0.7951350 0.8341412 0.8770518 0.9077582 0.9107161 0.9541960 0.9987207 1.0620617 1.0727656 1.1208441 1.1516948 1.1614343 1.1934227 1.2065426 1.2250197 1.2671668 1.2791371 1.2882276 1.3295391 1.3381608 1.4040609 1.4632670 1.4753370 1.6584344 1.7163623 1.7255398 1.7771154 1.7860181 1.8278791 1.8453352 1.8916753 1.8930489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.26000 0.98000 1791 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852121 -3.3825968 -3.3824306 -3.3798356 -3.3764820 -3.3758860 -2.0032987 -2.0032734 -2.0031959 -2.0031724 -2.0031103 -2.0030386 -2.0023058 -2.0023021 -2.0021635 -2.0021211 -1.4565858 -0.4026164 -0.3813200 -0.3772985 -0.2490425 -0.1960368 0.2218575 0.2722281 0.2889860 0.3264401 0.3311133 0.3726643 0.3786234 0.4414379 0.4515832 0.4651398 0.4697869 0.4750575 0.5647353 0.5847370 0.6231945 0.6723064 0.8008553 0.8380271 0.8645757 0.9038692 0.9135726 0.9355178 1.0135657 1.0783475 1.0870830 1.1377245 1.1598717 1.1697827 1.2072100 1.2094302 1.2360780 1.2628429 1.2900043 1.2916624 1.3414964 1.3430412 1.4017328 1.4415881 1.4611605 1.6685645 1.6914141 1.7257674 1.7835804 1.8097904 1.8432189 1.8513961 1.9024663 1.9141862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.28000 0.98000 1792 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852501 -3.3827820 -3.3822526 -3.3798060 -3.3764467 -3.3759181 -2.0033068 -2.0032779 -2.0031889 -2.0031723 -2.0030917 -2.0030161 -2.0023081 -2.0022966 -2.0021597 -2.0021168 -1.4560019 -0.4050297 -0.3803119 -0.3787432 -0.2429045 -0.1976281 0.2163608 0.2603538 0.2956501 0.3314607 0.3344175 0.3697642 0.3815865 0.4365630 0.4474932 0.4598789 0.4670483 0.4744054 0.5645523 0.5796052 0.6208401 0.6626825 0.8018614 0.8473156 0.8544358 0.8981495 0.9096625 0.9273252 1.0319251 1.0856188 1.1115719 1.1492715 1.1746169 1.1758877 1.2115881 1.2163228 1.2512350 1.2584931 1.2983927 1.3009696 1.3479780 1.3545820 1.3974058 1.4211638 1.4451835 1.6600673 1.6858623 1.7293490 1.7886334 1.8267479 1.8370789 1.8631026 1.9310759 1.9460587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.30000 0.98000 1793 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852883 -3.3831350 -3.3819091 -3.3797779 -3.3764112 -3.3759499 -2.0033197 -2.0033017 -2.0031816 -2.0031766 -2.0030781 -2.0030236 -2.0023261 -2.0023108 -2.0021519 -2.0021143 -1.4554199 -0.4069988 -0.3833048 -0.3762804 -0.2372069 -0.1988974 0.2109087 0.2489999 0.3024406 0.3366152 0.3378127 0.3666730 0.3843210 0.4315111 0.4428915 0.4545620 0.4646764 0.4743218 0.5641958 0.5736914 0.6191990 0.6508997 0.8004749 0.8481571 0.8600775 0.8926011 0.8950712 0.9331688 1.0521457 1.0941393 1.1344848 1.1560290 1.1806685 1.1925089 1.2132136 1.2219018 1.2551201 1.2625806 1.3107073 1.3122564 1.3553489 1.3646681 1.3905353 1.4063640 1.4278606 1.6375971 1.6971055 1.7347050 1.7929212 1.8119343 1.8609278 1.8715171 1.9660682 1.9735706 1.9975487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.32000 0.98000 1794 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853258 -3.3834819 -3.3815719 -3.3797487 -3.3763764 -3.3759817 -2.0033359 -2.0032983 -2.0031843 -2.0031745 -2.0030448 -2.0030005 -2.0023320 -2.0023135 -2.0021446 -2.0021005 -1.4548490 -0.4085303 -0.3862371 -0.3739783 -0.2320398 -0.1998136 0.2060194 0.2382826 0.3088178 0.3410615 0.3415765 0.3640122 0.3867311 0.4264756 0.4380832 0.4493722 0.4627946 0.4745681 0.5636619 0.5671054 0.6173832 0.6369809 0.7989982 0.8463528 0.8731577 0.8829580 0.8875866 0.9417848 1.0729170 1.1036055 1.1551735 1.1617260 1.1854838 1.2056923 1.2148195 1.2261478 1.2564585 1.2651594 1.3190882 1.3318367 1.3649939 1.3695141 1.3810857 1.4058268 1.4104742 1.6171690 1.7097602 1.7412697 1.7934056 1.8001908 1.8754979 1.8896937 1.9696414 1.9905012 1.9948512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.34000 0.98000 1795 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853629 -3.3838175 -3.3812460 -3.3797207 -3.3763427 -3.3760127 -2.0033439 -2.0033179 -2.0031916 -2.0031742 -2.0030292 -2.0030007 -2.0023386 -2.0023244 -2.0021441 -2.0020950 -1.4542982 -0.4096437 -0.3890686 -0.3718786 -0.2274794 -0.2003681 0.2020276 0.2282970 0.3144134 0.3443129 0.3447794 0.3632378 0.3887292 0.4216021 0.4333459 0.4444274 0.4614884 0.4750028 0.5598091 0.5631532 0.6145487 0.6213499 0.7986078 0.8488935 0.8701019 0.8818925 0.8922210 0.9515909 1.0930760 1.1137222 1.1666622 1.1723996 1.1898001 1.2092290 1.2154354 1.2287323 1.2624664 1.2642132 1.3260191 1.3457165 1.3678687 1.3756431 1.3810477 1.3953757 1.4193456 1.5997116 1.7229107 1.7472869 1.7814752 1.8028264 1.8778454 1.9116764 1.9428292 1.9783046 1.9941632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.36000 0.98000 1796 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3841389 -3.3809356 -3.3796941 -3.3763111 -3.3760420 -2.0033716 -2.0033217 -2.0031893 -2.0031730 -2.0029974 -2.0029670 -2.0023429 -2.0023221 -2.0021337 -2.0020801 -1.4537759 -0.4103679 -0.3917632 -0.3700108 -0.2235782 -0.2005745 0.1991415 0.2191237 0.3189660 0.3444095 0.3476652 0.3661298 0.3902580 0.4170127 0.4288987 0.4398228 0.4608429 0.4755398 0.5523354 0.5622266 0.6045697 0.6103664 0.7995065 0.8552534 0.8645153 0.8776826 0.9075410 0.9623323 1.1109940 1.1242892 1.1712783 1.1855489 1.1939454 1.2069996 1.2136013 1.2264947 1.2613775 1.2729781 1.3294893 1.3498947 1.3562728 1.3822351 1.3947738 1.4027447 1.4394893 1.5853083 1.7364326 1.7475318 1.7747301 1.8070992 1.8663476 1.9197810 1.9262199 1.9695802 1.9896702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.38000 0.98000 1797 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3844360 -3.3806465 -3.3796689 -3.3762801 -3.3760693 -2.0033735 -2.0033188 -2.0031761 -2.0031664 -2.0029793 -2.0029532 -2.0023446 -2.0023221 -2.0021204 -2.0020729 -1.4532900 -0.4107413 -0.3942915 -0.3683912 -0.2203585 -0.2004697 0.1974599 0.2108286 0.3223023 0.3416996 0.3506027 0.3719915 0.3913411 0.4128208 0.4248729 0.4356933 0.4609299 0.4761198 0.5446238 0.5606869 0.5878527 0.6047094 0.8009730 0.8626666 0.8658800 0.8737639 0.9232370 0.9738683 1.1243323 1.1347682 1.1751257 1.1941638 1.1975077 1.2016723 1.2100200 1.2196191 1.2650222 1.2779554 1.3195630 1.3558157 1.3567147 1.3768574 1.4137808 1.4292488 1.4637598 1.5738076 1.7371056 1.7499094 1.7782299 1.8107528 1.8433035 1.8989083 1.9245678 1.9711284 1.9880141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.40000 0.98000 1798 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847090 -3.3803836 -3.3796462 -3.3762530 -3.3760941 -2.0033798 -2.0033263 -2.0031751 -2.0031657 -2.0029711 -2.0029511 -2.0023612 -2.0023342 -2.0021242 -2.0020835 -1.4528480 -0.4108094 -0.3966293 -0.3670249 -0.2178093 -0.2001118 0.1969744 0.2034654 0.3243335 0.3380471 0.3532576 0.3792562 0.3920513 0.4091574 0.4212905 0.4321357 0.4617786 0.4766880 0.5368377 0.5565356 0.5735497 0.5981815 0.8019162 0.8675858 0.8701785 0.8781389 0.9384531 0.9860501 1.1289608 1.1447811 1.1773928 1.1938320 1.1979602 1.2011809 1.2045011 1.2146375 1.2714142 1.2775037 1.3017824 1.3581207 1.3670225 1.3833435 1.4336888 1.4566167 1.4913755 1.5648247 1.7226706 1.7600684 1.7844843 1.8046284 1.8273626 1.8783210 1.9096530 1.9761667 1.9844726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.42000 0.98000 1799 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854851 -3.3849517 -3.3801502 -3.3796260 -3.3762289 -3.3761162 -2.0033840 -2.0033328 -2.0031734 -2.0031646 -2.0029654 -2.0029485 -2.0023785 -2.0023639 -2.0021332 -2.0020931 -1.4524563 -0.4106215 -0.3987595 -0.3659049 -0.2158841 -0.1995739 0.1970724 0.1975778 0.3250913 0.3342592 0.3555758 0.3869240 0.3925252 0.4063095 0.4181195 0.4293589 0.4633994 0.4772065 0.5291093 0.5451571 0.5666963 0.5914433 0.8018206 0.8670846 0.8774468 0.8930179 0.9525394 0.9987350 1.1217525 1.1539128 1.1760376 1.1879734 1.1974155 1.1992428 1.2051571 1.2146031 1.2705350 1.2789786 1.2855310 1.3560311 1.3824860 1.3994936 1.4540855 1.4827055 1.5216667 1.5582248 1.7068450 1.7568312 1.7872350 1.7921201 1.8264919 1.8639285 1.8912592 1.9684663 1.9817018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 888.076 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.38000 0.44000 0.98000 1800 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855070 -3.3851598 -3.3799490 -3.3796083 -3.3762081 -3.3761350 -2.0033853 -2.0033368 -2.0031690 -2.0031622 -2.0029480 -2.0029237 -2.0023801 -2.0023643 -2.0021250 -2.0020848 -1.4521208 -0.4102268 -0.4006728 -0.3650165 -0.2145060 -0.1989395 0.1917077 0.1990225 0.3247444 0.3307209 0.3575258 0.3928705 0.3935267 0.4052262 0.4153174 0.4277708 0.4657650 0.4776295 0.5215633 0.5295630 0.5646083 0.5851323 0.8009491 0.8645537 0.8911872 0.9099508 0.9646656 1.0117257 1.1053443 1.1621327 1.1690958 1.1826875 1.1928693 1.2026853 1.2086511 1.2160340 1.2580185 1.2736150 1.2870812 1.3542671 1.4021476 1.4184832 1.4740118 1.5061359 1.5534753 1.5542895 1.6908716 1.7326414 1.7853982 1.7925816 1.8191400 1.8658502 1.8739663 1.9506700 1.9851290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.46000 0.98000 1801 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855253 -3.3853309 -3.3797852 -3.3795932 -3.3761914 -3.3761507 -2.0034090 -2.0033377 -2.0031766 -2.0031635 -2.0029180 -2.0029156 -2.0023846 -2.0023653 -2.0021218 -2.0020811 -1.4518463 -0.4096705 -0.4023698 -0.3643405 -0.2135792 -0.1982975 0.1873781 0.2009981 0.3236090 0.3276558 0.3590866 0.3932108 0.3960410 0.4078053 0.4128931 0.4283765 0.4687809 0.4778812 0.5134604 0.5144719 0.5637069 0.5797283 0.7997828 0.8625099 0.9074762 0.9285594 0.9736449 1.0246617 1.0843941 1.1581267 1.1677949 1.1770172 1.1918837 1.2067037 1.2113403 1.2173565 1.2420500 1.2683266 1.2925726 1.3531890 1.4250371 1.4375787 1.4919941 1.5248167 1.5529465 1.5861978 1.6762661 1.7031251 1.7765663 1.7914346 1.8099929 1.8551912 1.8811147 1.9390178 1.9891002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.48000 0.98000 1802 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855396 -3.3854614 -3.3796604 -3.3795817 -3.3761783 -3.3761632 -2.0034231 -2.0033359 -2.0031953 -2.0031672 -2.0029135 -2.0029079 -2.0023930 -2.0023677 -2.0021225 -2.0020774 -1.4516370 -0.4089873 -0.4038603 -0.3638561 -0.2130008 -0.1977309 0.1841122 0.2030808 0.3221249 0.3252133 0.3602535 0.3935162 0.3956283 0.4106628 0.4114382 0.4329101 0.4722760 0.4777169 0.4983997 0.5076991 0.5632082 0.5755306 0.7986867 0.8609696 0.9249231 0.9485415 0.9781411 1.0368911 1.0616893 1.1456801 1.1656211 1.1789346 1.1920902 1.2101523 1.2135976 1.2180532 1.2268395 1.2650083 1.2968823 1.3525362 1.4498638 1.4551721 1.5054994 1.5354998 1.5568306 1.6174252 1.6658819 1.6737064 1.7635401 1.7824815 1.8086151 1.8322981 1.9014443 1.9380287 1.9896853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.50000 0.98000 1803 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855493 -3.3855491 -3.3795746 -3.3795741 -3.3761712 -3.3761698 -2.0034381 -2.0033377 -2.0031883 -2.0031688 -2.0029015 -2.0028871 -2.0023919 -2.0023546 -2.0021222 -2.0020742 -1.4514957 -0.4081982 -0.4051624 -0.3635450 -0.2126759 -0.1973098 0.1819280 0.2048183 0.3207757 0.3235080 0.3610290 0.3937659 0.3948654 0.4093841 0.4127061 0.4414337 0.4755343 0.4759088 0.4860589 0.5019864 0.5629269 0.5726960 0.7978708 0.8599411 0.9421549 0.9694578 0.9771726 1.0378099 1.0480437 1.1341666 1.1629764 1.1839159 1.1918076 1.2124484 1.2140194 1.2156799 1.2183383 1.2630463 1.2997634 1.3522970 1.4686406 1.4760890 1.5121255 1.5349171 1.5674778 1.6439222 1.6460021 1.6628308 1.7523400 1.7738391 1.8068667 1.8096597 1.9244932 1.9441140 1.9831474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.46000 0.52000 0.98000 1804 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855931 -3.3855540 -3.3795704 -3.3795319 -3.3761752 -3.3761650 -2.0034318 -2.0033383 -2.0031790 -2.0031651 -2.0029000 -2.0028841 -2.0023889 -2.0023548 -2.0021220 -2.0020736 -1.4514246 -0.4073077 -0.4063017 -0.3633930 -0.2125330 -0.1970855 0.1808332 0.2058087 0.3199768 0.3226304 0.3614135 0.3939102 0.3944074 0.4086273 0.4130578 0.4515892 0.4671022 0.4785567 0.4817925 0.4982520 0.5627963 0.5712712 0.7974409 0.8594260 0.9576587 0.9697329 0.9916265 1.0151272 1.0543740 1.1268270 1.1623168 1.1874384 1.1915523 1.2058582 1.2142538 1.2167590 1.2181449 1.2621121 1.3012114 1.3522031 1.4770086 1.4995486 1.5138679 1.5229979 1.5817893 1.6240014 1.6598152 1.6644219 1.7486282 1.7691856 1.7864262 1.8103728 1.9474528 1.9507496 1.9688326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.513 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.04000 1.00000 1805 MATRIX SIZE 689 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3849742 -3.3800137 -3.3800120 -3.3767294 -3.3756577 -2.0032600 -2.0031534 -2.0031497 -2.0031492 -2.0031415 -2.0031003 -2.0022623 -2.0022608 -2.0021430 -2.0021271 -1.4607229 -0.4013756 -0.3602219 -0.3576310 -0.3127841 -0.1770869 0.1978307 0.2984490 0.3103536 0.3114553 0.3523006 0.3762711 0.3776129 0.4544398 0.4579443 0.4962548 0.5150662 0.5152331 0.5433232 0.6195777 0.7186087 0.7196996 0.7239873 0.7988684 0.8532350 0.8829707 0.8986693 0.9603538 0.9665870 0.9782238 1.1138776 1.1352090 1.1452198 1.1606488 1.1805018 1.1927718 1.1940851 1.1945923 1.2374112 1.2429588 1.2890538 1.3968485 1.4013949 1.4883266 1.5405735 1.5671974 1.5772572 1.5938325 1.6023272 1.6516870 1.8814804 1.9025887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.342 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.06000 1.00000 1806 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849818 -3.3849109 -3.3800786 -3.3800066 -3.3767228 -3.3756638 -2.0032467 -2.0031709 -2.0031492 -2.0031467 -2.0031319 -2.0030838 -2.0022568 -2.0022530 -2.0021330 -2.0021085 -1.4606097 -0.4008055 -0.3631741 -0.3578726 -0.3096737 -0.1777460 0.1998212 0.2990547 0.3082713 0.3117810 0.3532759 0.3729843 0.3777324 0.4549273 0.4578378 0.4954229 0.5111864 0.5134494 0.5463138 0.6188204 0.7101598 0.7177485 0.7253247 0.8090478 0.8549537 0.8857923 0.8978411 0.9590624 0.9773555 0.9780660 1.1049030 1.1354331 1.1478477 1.1547071 1.1727205 1.1882540 1.1941897 1.1961985 1.2419612 1.2522490 1.2917704 1.3799151 1.4008974 1.4985357 1.5462398 1.5738467 1.5804225 1.5981930 1.6187536 1.6554551 1.8635811 1.9056114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.790 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.08000 1.00000 1807 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849942 -3.3848039 -3.3801866 -3.3799976 -3.3767119 -3.3756739 -2.0032450 -2.0031774 -2.0031555 -2.0031544 -2.0031343 -2.0030869 -2.0022618 -2.0022604 -2.0021360 -2.0021089 -1.4604232 -0.3998674 -0.3670318 -0.3587094 -0.3050998 -0.1788150 0.2030392 0.3000684 0.3047556 0.3125782 0.3547808 0.3672781 0.3782550 0.4556773 0.4576685 0.4940550 0.5061059 0.5107176 0.5498282 0.6175435 0.6970949 0.7161463 0.7293124 0.8202414 0.8585100 0.8861562 0.9038243 0.9555774 0.9782659 0.9932976 1.0962298 1.1253792 1.1336184 1.1648880 1.1703799 1.1786260 1.1955300 1.1990205 1.2482491 1.2612998 1.2953248 1.3600208 1.4020424 1.5058802 1.5483626 1.5888937 1.5906448 1.6033125 1.6420800 1.6612757 1.8410338 1.9108037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.259 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.10000 1.00000 1808 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850101 -3.3846562 -3.3803352 -3.3799850 -3.3766966 -3.3756881 -2.0032331 -2.0031834 -2.0031599 -2.0031553 -2.0031379 -2.0030860 -2.0022553 -2.0022508 -2.0021402 -2.0021090 -1.4601664 -0.3985794 -0.3714032 -0.3600157 -0.2995522 -0.1802506 0.2073275 0.3001857 0.3015060 0.3137195 0.3567150 0.3595888 0.3788893 0.4566033 0.4574278 0.4921998 0.5006346 0.5071102 0.5531837 0.6157267 0.6834894 0.7136659 0.7349560 0.8289519 0.8646965 0.8861103 0.9158322 0.9508302 0.9794883 1.0113010 1.0889003 1.1006307 1.1312843 1.1615727 1.1699632 1.1780124 1.1972901 1.2039097 1.2563245 1.2688723 1.2987056 1.3427004 1.4039147 1.5089504 1.5463788 1.5986554 1.6151407 1.6164510 1.6682130 1.6696741 1.8175432 1.9174900 1.9707586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.12000 1.00000 1809 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850305 -3.3844711 -3.3805225 -3.3799687 -3.3766774 -3.3757060 -2.0032200 -2.0031978 -2.0031936 -2.0031552 -2.0031484 -2.0030747 -2.0023011 -2.0022662 -2.0021609 -2.0021164 -1.4598437 -0.3969669 -0.3759842 -0.3617161 -0.2933782 -0.1819951 0.2124357 0.2948966 0.3033665 0.3151886 0.3502496 0.3589758 0.3794735 0.4570716 0.4575716 0.4899161 0.4951335 0.5027875 0.5560847 0.6133514 0.6704101 0.7102773 0.7420897 0.8338303 0.8730360 0.8880190 0.9314148 0.9452488 0.9823589 1.0270920 1.0794808 1.0832214 1.1273346 1.1461592 1.1705079 1.1857981 1.1992014 1.2113076 1.2656630 1.2744347 1.2999534 1.3306045 1.4057625 1.5086147 1.5414083 1.6058186 1.6359672 1.6477338 1.6803981 1.6938508 1.7951933 1.9150669 1.9481769 1.9822620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.14000 1.00000 1810 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850542 -3.3842498 -3.3807461 -3.3799507 -3.3766544 -3.3757265 -2.0032319 -2.0032046 -2.0031772 -2.0031507 -2.0031504 -2.0030626 -2.0022958 -2.0022869 -2.0021530 -2.0021292 -1.4594605 -0.3950625 -0.3805631 -0.3637557 -0.2868088 -0.1839798 0.2179735 0.2893270 0.3056735 0.3169798 0.3396110 0.3615072 0.3798635 0.4565158 0.4584036 0.4872585 0.4898297 0.4979350 0.5584486 0.6104230 0.6584274 0.7060972 0.7506070 0.8356185 0.8815658 0.8918955 0.9382753 0.9504856 0.9868023 1.0270111 1.0771556 1.0793303 1.1170517 1.1365613 1.1718668 1.1920405 1.2015172 1.2213500 1.2753122 1.2797302 1.2970677 1.3257014 1.4078646 1.5058704 1.5336199 1.6130554 1.6625703 1.6820263 1.6943930 1.7167492 1.7755082 1.8858857 1.9478314 1.9714460 1.9827937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.16000 1.00000 1811 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839989 -3.3810005 -3.3799286 -3.3766281 -3.3757501 -2.0032161 -2.0032123 -2.0031741 -2.0031491 -2.0031466 -2.0030520 -2.0023123 -2.0022942 -2.0021526 -2.0021258 -1.4590231 -0.3929058 -0.3849957 -0.3660853 -0.2800047 -0.1861261 0.2233244 0.2841199 0.3084113 0.3190697 0.3280330 0.3642650 0.3799108 0.4555900 0.4588914 0.4843419 0.4849065 0.4927145 0.5602690 0.6069860 0.6478757 0.7013156 0.7603702 0.8353175 0.8889132 0.8963765 0.9315060 0.9708312 0.9908348 1.0115379 1.0773647 1.0949845 1.1024031 1.1348352 1.1739490 1.1967061 1.2039691 1.2330371 1.2804474 1.2890625 1.2914025 1.3259380 1.4096004 1.5012461 1.5226642 1.6211304 1.6933502 1.7066531 1.7213200 1.7353370 1.7605758 1.8506687 1.9345394 1.9573077 1.9858926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.18000 1.00000 1812 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851134 -3.3837208 -3.3812841 -3.3799048 -3.3766002 -3.3757764 -2.0032485 -2.0032165 -2.0031923 -2.0031501 -2.0031468 -2.0030588 -2.0023251 -2.0022772 -2.0021533 -2.0021167 -1.4585388 -0.3905432 -0.3891804 -0.3686568 -0.2730890 -0.1883510 0.2275125 0.2802621 0.3114821 0.3159567 0.3214442 0.3671972 0.3794688 0.4540664 0.4587925 0.4805665 0.4812244 0.4872798 0.5616055 0.6031466 0.6389417 0.6961019 0.7711975 0.8335375 0.8950134 0.8985846 0.9242618 0.9890798 0.9898378 1.0017477 1.0765570 1.0945433 1.1183679 1.1360184 1.1766647 1.2004983 1.2063263 1.2453625 1.2829818 1.2844553 1.3003755 1.3282969 1.4106414 1.4949401 1.5081946 1.6303320 1.7223436 1.7260511 1.7436486 1.7486294 1.7664391 1.8175032 1.9178616 1.9330550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.20000 1.00000 1813 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3834183 -3.3815912 -3.3798789 -3.3765692 -3.3758047 -2.0032599 -2.0032176 -2.0031929 -2.0031480 -2.0031351 -2.0030539 -2.0022999 -2.0022825 -2.0021505 -2.0021136 -1.4580155 -0.3930445 -0.3880261 -0.3714204 -0.2661674 -0.1905677 0.2293015 0.2789942 0.3031633 0.3154058 0.3240852 0.3702504 0.3784577 0.4517074 0.4578868 0.4768986 0.4780111 0.4819262 0.5625357 0.5990213 0.6317083 0.6904857 0.7827882 0.8308310 0.8946876 0.9004678 0.9172506 0.9799328 0.9895430 1.0203050 1.0768649 1.0990085 1.1389632 1.1426891 1.1810626 1.2039514 1.2094072 1.2578998 1.2787205 1.2851719 1.3125255 1.3314440 1.4108093 1.4869496 1.4907073 1.6407848 1.7290118 1.7510669 1.7515432 1.7552484 1.7983518 1.8027169 1.9035627 1.9113036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.22000 1.00000 1814 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851836 -3.3830983 -3.3819180 -3.3798512 -3.3765361 -3.3758361 -2.0032727 -2.0032452 -2.0031954 -2.0031600 -2.0031274 -2.0030581 -2.0023040 -2.0022897 -2.0021640 -2.0021255 -1.4574619 -0.3965360 -0.3854115 -0.3743265 -0.2593397 -0.1926921 0.2279797 0.2810180 0.2905717 0.3194938 0.3269582 0.3733688 0.3768186 0.4483907 0.4560213 0.4732747 0.4748007 0.4774837 0.5631130 0.5946255 0.6261977 0.6842681 0.7943913 0.8281904 0.8841777 0.9058485 0.9108178 0.9629494 0.9952331 1.0450465 1.0796269 1.1118436 1.1436050 1.1642075 1.1884742 1.2067473 1.2134083 1.2687505 1.2747352 1.2871433 1.3249090 1.3345657 1.4095641 1.4705855 1.4771501 1.6521113 1.7273826 1.7310579 1.7693041 1.7710262 1.8166539 1.8373772 1.8934902 1.8953637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1085.536 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.24000 1.00000 1815 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852205 -3.3827640 -3.3822593 -3.3798231 -3.3765021 -3.3758674 -2.0032923 -2.0032684 -2.0031966 -2.0031719 -2.0031179 -2.0030414 -2.0023037 -2.0022987 -2.0021615 -2.0021227 -1.4568868 -0.3996186 -0.3827591 -0.3773248 -0.2527056 -0.1946446 0.2241211 0.2780875 0.2857707 0.3240515 0.3300308 0.3745628 0.3764892 0.4442472 0.4531708 0.4684266 0.4716863 0.4751839 0.5634190 0.5898276 0.6224053 0.6770485 0.8035710 0.8283649 0.8711158 0.9045881 0.9112951 0.9434038 1.0080863 1.0705304 1.0844784 1.1270405 1.1518904 1.1769178 1.2019007 1.2095816 1.2202991 1.2667153 1.2841060 1.2897577 1.3374440 1.3378477 1.4066200 1.4488830 1.4654142 1.6641640 1.7028716 1.7271130 1.7761025 1.7939417 1.8486724 1.8493953 1.8912142 1.9034507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.26000 1.00000 1816 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852584 -3.3826085 -3.3824221 -3.3797938 -3.3764670 -3.3758994 -2.0033028 -2.0032735 -2.0031948 -2.0031720 -2.0031022 -2.0030188 -2.0023052 -2.0023013 -2.0021588 -2.0021189 -1.4562996 -0.4022704 -0.3803652 -0.3801293 -0.2463648 -0.1963550 0.2189192 0.2659104 0.2920466 0.3290054 0.3332582 0.3717719 0.3795360 0.4395311 0.4494412 0.4629139 0.4687834 0.4743164 0.5635090 0.5844310 0.6201178 0.6682704 0.8061278 0.8359111 0.8592710 0.8985133 0.9141165 0.9271497 1.0252442 1.0911097 1.0960165 1.1385751 1.1666326 1.1833789 1.2119351 1.2121776 1.2355962 1.2622310 1.2942911 1.2965504 1.3418225 1.3506624 1.4015452 1.4270204 1.4517112 1.6703513 1.6819058 1.7294768 1.7810437 1.8190385 1.8373396 1.8686355 1.9088167 1.9357002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.492 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.28000 1.00000 1817 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852966 -3.3829612 -3.3820774 -3.3797645 -3.3764315 -3.3759310 -2.0033080 -2.0032792 -2.0031781 -2.0031740 -2.0030823 -2.0030162 -2.0023107 -2.0022834 -2.0021548 -2.0021136 -1.4557097 -0.4044821 -0.3833998 -0.3775812 -0.2404179 -0.1977663 0.2133680 0.2541926 0.2988430 0.3342395 0.3365925 0.3686243 0.3824207 0.4345127 0.4450564 0.4573104 0.4661903 0.4741346 0.5634361 0.5783583 0.6187825 0.6574457 0.8041333 0.8491786 0.8507907 0.8926846 0.9019032 0.9283954 1.0447996 1.0989940 1.1205907 1.1461909 1.1854055 1.1881101 1.2136330 1.2180106 1.2521084 1.2588735 1.3037255 1.3086843 1.3468993 1.3634889 1.3940685 1.4074080 1.4361403 1.6477581 1.6926958 1.7340489 1.7851383 1.8208008 1.8456834 1.8756000 1.9437068 1.9695146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.30000 1.00000 1818 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853353 -3.3833125 -3.3817371 -3.3797355 -3.3763959 -3.3759634 -2.0033338 -2.0032777 -2.0031925 -2.0031715 -2.0030718 -2.0030300 -2.0023265 -2.0022975 -2.0021391 -2.0021116 -1.4551263 -0.4062576 -0.3863825 -0.3751689 -0.2349599 -0.1988382 0.2081251 0.2430597 0.3054869 0.3394645 0.3399566 0.3655171 0.3850386 0.4294111 0.4403099 0.4518146 0.4640020 0.4743344 0.5632277 0.5716529 0.6175553 0.6443782 0.8015049 0.8466500 0.8645893 0.8871958 0.8872035 0.9357569 1.0653248 1.1078621 1.1431920 1.1523351 1.1922149 1.2018047 1.2146081 1.2228677 1.2585979 1.2598419 1.3197786 1.3208133 1.3539987 1.3722287 1.3842451 1.3969331 1.4191332 1.6254819 1.7067453 1.7400966 1.7888166 1.8046269 1.8720364 1.8818001 1.9796478 1.9834311 1.9956582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.32000 1.00000 1819 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853724 -3.3836546 -3.3814048 -3.3797079 -3.3763617 -3.3759948 -2.0033424 -2.0033016 -2.0031925 -2.0031719 -2.0030407 -2.0030117 -2.0023355 -2.0023227 -2.0021359 -2.0020975 -1.4545586 -0.4076115 -0.3892693 -0.3729387 -0.2300753 -0.1995502 0.2036173 0.2326163 0.3115270 0.3432939 0.3438284 0.3634409 0.3873011 0.4243966 0.4354944 0.4465477 0.4623273 0.4747507 0.5629124 0.5644567 0.6155583 0.6292870 0.7998399 0.8470232 0.8737332 0.8821038 0.8828283 0.9443323 1.0857511 1.1173660 1.1579494 1.1628695 1.1960546 1.2101961 1.2154195 1.2276116 1.2592096 1.2644623 1.3290247 1.3408945 1.3640049 1.3722773 1.3725986 1.4017388 1.4062091 1.6063749 1.7215248 1.7464574 1.7899832 1.7924692 1.8875206 1.8975552 1.9574699 1.9936932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 798.024 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.34000 1.00000 1820 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854078 -3.3839825 -3.3810860 -3.3796803 -3.3763287 -3.3760248 -2.0033460 -2.0033085 -2.0031904 -2.0031695 -2.0030026 -2.0029829 -2.0023353 -2.0023243 -2.0021271 -2.0020821 -1.4540155 -0.4085710 -0.3920198 -0.3709265 -0.2258290 -0.1999048 0.2001179 0.2229501 0.3166468 0.3454430 0.3465280 0.3644137 0.3891366 0.4195937 0.4308746 0.4416086 0.4612679 0.4752939 0.5569095 0.5624863 0.6121778 0.6126925 0.7995936 0.8515634 0.8665130 0.8774407 0.8994046 0.9536421 1.1047307 1.1273414 1.1633897 1.1787094 1.1994846 1.2103249 1.2149616 1.2306346 1.2554210 1.2748093 1.3352143 1.3505210 1.3606410 1.3767697 1.3858525 1.3870353 1.4248510 1.5904736 1.7369144 1.7498155 1.7798574 1.7962809 1.8850791 1.9192123 1.9314608 1.9756123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.36000 1.00000 1821 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854411 -3.3842935 -3.3807857 -3.3796542 -3.3762981 -3.3760531 -2.0033730 -2.0033141 -2.0031884 -2.0031666 -2.0029850 -2.0029540 -2.0023447 -2.0023234 -2.0021202 -2.0020757 -1.4535052 -0.4091737 -0.3945987 -0.3691560 -0.2222598 -0.1999279 0.1977815 0.2141339 0.3206245 0.3436591 0.3495795 0.3692176 0.3905118 0.4151078 0.4266236 0.4370775 0.4608930 0.4758959 0.5491392 0.5618693 0.5952892 0.6072612 0.8003312 0.8597091 0.8633243 0.8732322 0.9169757 0.9635394 1.1202569 1.1372142 1.1685479 1.1902672 1.2017934 1.2059593 1.2123224 1.2266603 1.2569995 1.2830824 1.3296623 1.3549754 1.3576364 1.3735230 1.3964321 1.4116797 1.4474606 1.5775409 1.7435824 1.7521981 1.7798711 1.8007171 1.8662219 1.9078085 1.9311744 1.9722757 1.9940151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.38000 1.00000 1822 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854720 -3.3845789 -3.3805088 -3.3796304 -3.3762688 -3.3760792 -2.0033775 -2.0033221 -2.0031762 -2.0031659 -2.0029741 -2.0029499 -2.0023462 -2.0023231 -2.0021196 -2.0020695 -1.4530355 -0.4094657 -0.3969748 -0.3676382 -0.2193733 -0.1996674 0.1966581 0.2062290 0.3233255 0.3402166 0.3523750 0.3762250 0.3914792 0.4110381 0.4228184 0.4330854 0.4612621 0.4765065 0.5412614 0.5605332 0.5781548 0.6011610 0.8010289 0.8655376 0.8694032 0.8710040 0.9344761 0.9739629 1.1291692 1.1467704 1.1730226 1.1976042 1.1992779 1.2023751 1.2079570 1.2202411 1.2644910 1.2849448 1.3135196 1.3545750 1.3634888 1.3798947 1.4151556 1.4396828 1.4732544 1.5673133 1.7305669 1.7657975 1.7862035 1.8065564 1.8376273 1.8849493 1.9268480 1.9778542 1.9826280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 693.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.40000 1.00000 1823 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848373 -3.3802609 -3.3796090 -3.3762431 -3.3761028 -2.0033829 -2.0033294 -2.0031749 -2.0031650 -2.0029703 -2.0029494 -2.0023774 -2.0023626 -2.0021328 -2.0020950 -1.4526134 -0.4095008 -0.3991226 -0.3663728 -0.2171403 -0.1991914 0.1966879 0.1992848 0.3247219 0.3363353 0.3548559 0.3842318 0.3921373 0.4074996 0.4194475 0.4297396 0.4624157 0.4770893 0.5333906 0.5540939 0.5661282 0.5945013 0.8009104 0.8662085 0.8732325 0.8846882 0.9511666 0.9849951 1.1273485 1.1554754 1.1758267 1.1914023 1.1994372 1.2014314 1.2048776 1.2182067 1.2733871 1.2790065 1.2968905 1.3494578 1.3769218 1.3965198 1.4354599 1.4672189 1.5018462 1.5592673 1.7152837 1.7722675 1.7921683 1.8070706 1.8171377 1.8642526 1.9105337 1.9677317 1.9827468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.42000 1.00000 1824 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855240 -3.3850634 -3.3800427 -3.3795902 -3.3762206 -3.3761232 -2.0033860 -2.0033343 -2.0031710 -2.0031633 -2.0029604 -2.0029291 -2.0023798 -2.0023635 -2.0021261 -2.0020901 -1.4522453 -0.4093343 -0.4010232 -0.3653494 -0.2154967 -0.1985784 0.1933451 0.1977024 0.3249147 0.3325545 0.3569790 0.3923860 0.3926220 0.4048526 0.4164577 0.4273049 0.4643558 0.4776110 0.5256403 0.5387247 0.5633926 0.5879679 0.7999894 0.8634378 0.8854782 0.9005847 0.9658130 0.9970875 1.1145277 1.1633477 1.1754266 1.1849941 1.1937852 1.2016742 1.2087749 1.2187966 1.2655830 1.2817262 1.2850974 1.3466784 1.3949111 1.4158975 1.4566344 1.4929782 1.5326116 1.5532790 1.6993749 1.7572881 1.7935692 1.7949647 1.8224016 1.8542655 1.8907407 1.9500988 1.9858162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 855.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.40000 0.44000 1.00000 1825 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855455 -3.3852530 -3.3798596 -3.3795740 -3.3762017 -3.3761408 -2.0033864 -2.0033415 -2.0031696 -2.0031676 -2.0029273 -2.0029206 -2.0023860 -2.0023665 -2.0021239 -2.0020758 -1.4519365 -0.4090205 -0.4026669 -0.3645513 -0.2143549 -0.1979173 0.1884417 0.1994224 0.3241466 0.3291583 0.3587206 0.3930320 0.3978782 0.4051832 0.4138155 0.4264145 0.4670427 0.4780355 0.5181372 0.5219940 0.5626155 0.5821276 0.7986790 0.8611550 0.9008621 0.9182992 0.9766306 1.0108709 1.0951129 1.1676320 1.1696609 1.1800406 1.1895827 1.2055811 1.2119142 1.2196765 1.2487760 1.2774469 1.2887384 1.3454580 1.4166033 1.4353812 1.4778863 1.5153916 1.5492224 1.5646323 1.6838731 1.7271071 1.7874970 1.7904164 1.8178765 1.8658115 1.8692902 1.9379059 1.9893971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.46000 1.00000 1826 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855616 -3.3854045 -3.3797165 -3.3795615 -3.3761870 -3.3761550 -2.0034218 -2.0033459 -2.0031858 -2.0031733 -2.0029184 -2.0029125 -2.0024108 -2.0023942 -2.0021332 -2.0020828 -1.4516916 -0.4086056 -0.4040543 -0.3639586 -0.2136133 -0.1972941 0.1846003 0.2014729 0.3227947 0.3263358 0.3600644 0.3934145 0.3977220 0.4097849 0.4115584 0.4287321 0.4703407 0.4782937 0.5057372 0.5110355 0.5622231 0.5773591 0.7973808 0.8593777 0.9179749 0.9375565 0.9823337 1.0260723 1.0727984 1.1565382 1.1674321 1.1794563 1.1894542 1.2089390 1.2140894 1.2205615 1.2323032 1.2722663 1.2942328 1.3449251 1.4408460 1.4531014 1.4982178 1.5318512 1.5476393 1.5966024 1.6707887 1.6949253 1.7747625 1.7817548 1.8138871 1.8444299 1.8873299 1.9364310 1.9913101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.48000 1.00000 1827 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855737 -3.3855138 -3.3796095 -3.3795520 -3.3761766 -3.3761653 -2.0034410 -2.0033491 -2.0031941 -2.0031807 -2.0029012 -2.0028900 -2.0024102 -2.0023644 -2.0021290 -2.0020750 -1.4515140 -0.4081186 -0.4051986 -0.3635519 -0.2131710 -0.1967865 0.1818448 0.2034119 0.3213228 0.3242235 0.3610198 0.3937543 0.3965969 0.4097892 0.4123796 0.4358602 0.4740258 0.4780737 0.4906504 0.5046397 0.5619892 0.5738854 0.7963332 0.8581064 0.9354992 0.9581202 0.9824551 1.0412785 1.0494189 1.1431325 1.1629016 1.1836909 1.1904847 1.2120796 1.2155099 1.2180590 1.2211125 1.2690760 1.2981523 1.3448497 1.4663561 1.4677544 1.5145105 1.5385266 1.5516461 1.6264377 1.6632818 1.6637330 1.7600177 1.7722796 1.8129118 1.8175170 1.9121877 1.9429191 1.9880609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.46000 0.50000 1.00000 1828 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855804 -3.3855797 -3.3795465 -3.3795454 -3.3761713 -3.3761695 -2.0034340 -2.0033500 -2.0031826 -2.0031771 -2.0028926 -2.0028737 -2.0024051 -2.0023595 -2.0021256 -2.0020725 -1.4514065 -0.4075713 -0.4061246 -0.3633149 -0.2129435 -0.1964550 0.1801858 0.2048018 0.3201976 0.3229189 0.3615855 0.3939989 0.3957971 0.4086458 0.4130358 0.4461480 0.4733341 0.4774428 0.4811900 0.4995894 0.5618633 0.5717844 0.7956644 0.8573428 0.9520903 0.9770043 0.9797435 1.0259314 1.0537804 1.1313778 1.1608033 1.1874128 1.1911039 1.2075307 1.2139334 1.2168467 1.2214941 1.2673129 1.3004900 1.3448730 1.4774775 1.4910967 1.5219835 1.5329962 1.5647463 1.6360223 1.6498136 1.6624833 1.7489556 1.7660558 1.7935040 1.8128193 1.9375576 1.9514205 1.9786833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.48000 0.52000 1.00000 1829 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856014 -3.3855830 -3.3795457 -3.3795246 -3.3761738 -3.3761671 -2.0034594 -2.0033631 -2.0031805 -2.0031767 -2.0028823 -2.0028789 -2.0024168 -2.0023741 -2.0021273 -2.0020732 -1.4513705 -0.4070748 -0.4067449 -0.3632371 -0.2128743 -0.1963400 0.1796317 0.2053064 0.3197771 0.3224764 0.3617738 0.3940881 0.3955193 0.4082418 0.4131298 0.4544601 0.4647880 0.4790319 0.4802419 0.4974502 0.5618194 0.5710835 0.7954345 0.8570869 0.9650969 0.9677914 0.9997146 1.0053033 1.0590825 1.1263010 1.1602124 1.1883540 1.1917621 1.2030809 1.2143277 1.2171092 1.2213494 1.2668135 1.3012411 1.3448691 1.4808681 1.5077882 1.5223761 1.5233376 1.5752914 1.6214545 1.6593066 1.6634659 1.7454858 1.7637448 1.7824160 1.8128205 1.9553662 1.9590682 1.9632101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 778.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.08000 0.08000 0.08000 1830 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850315 -3.3846546 -3.3803373 -3.3799637 -3.3766989 -3.3756859 -2.0032602 -2.0031907 -2.0031504 -2.0031475 -2.0031339 -2.0030733 -2.0022707 -2.0022388 -2.0021408 -2.0021235 -1.4601999 -0.3991361 -0.3695945 -0.3610522 -0.2996303 -0.1804050 0.2071662 0.2984559 0.3029372 0.3139751 0.3563235 0.3599283 0.3796820 0.4566946 0.4574698 0.4924935 0.5011514 0.5083787 0.5519145 0.6177865 0.6801666 0.7125975 0.7371461 0.8263583 0.8612824 0.8964633 0.9104269 0.9486339 0.9779751 1.0123297 1.0945850 1.0984221 1.1281638 1.1629013 1.1742832 1.1829167 1.1869372 1.2076692 1.2561585 1.2673525 1.2989981 1.3432312 1.4138477 1.4958220 1.5456983 1.5990909 1.6040383 1.6252255 1.6661122 1.6701788 1.8181155 1.9131671 1.9733819 1.9897233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.10000 0.08000 1831 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850519 -3.3844677 -3.3805233 -3.3799473 -3.3766793 -3.3757032 -2.0032243 -2.0031932 -2.0031485 -2.0031464 -2.0031381 -2.0030558 -2.0022813 -2.0022543 -2.0021398 -2.0021181 -1.4598748 -0.3975107 -0.3741951 -0.3628356 -0.2934177 -0.1820894 0.2122601 0.2943114 0.3037286 0.3154333 0.3505760 0.3585729 0.3801822 0.4571985 0.4576570 0.4902286 0.4956242 0.5038090 0.5547740 0.6160686 0.6670472 0.7092379 0.7438022 0.8313050 0.8681491 0.8988569 0.9264365 0.9434496 0.9807569 1.0269897 1.0802073 1.0897200 1.1243267 1.1462285 1.1837385 1.1847139 1.1875823 1.2137149 1.2663272 1.2735607 1.3003452 1.3312255 1.4162516 1.4957846 1.5405732 1.6042443 1.6280104 1.6556099 1.6817590 1.6912124 1.7971357 1.9069329 1.9561106 1.9745124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 650.911 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.12000 0.08000 1832 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850763 -3.3842476 -3.3807474 -3.3799282 -3.3766565 -3.3757243 -2.0032166 -2.0032016 -2.0031766 -2.0031503 -2.0031491 -2.0030484 -2.0022977 -2.0022925 -2.0021583 -2.0021236 -1.4594888 -0.3955977 -0.3787867 -0.3649414 -0.2868381 -0.1840063 0.2177906 0.2890351 0.3057960 0.3171730 0.3399439 0.3610830 0.3804777 0.4567137 0.4584717 0.4875887 0.4903039 0.4986722 0.5571150 0.6137705 0.6549449 0.7050681 0.7518927 0.8330376 0.8756492 0.9028988 0.9357617 0.9470516 0.9847295 1.0260874 1.0800476 1.0863567 1.1167508 1.1328846 1.1850667 1.1880868 1.1931602 1.2219163 1.2771287 1.2774826 1.2975301 1.3256720 1.4179483 1.4933640 1.5327161 1.6104320 1.6556194 1.6897284 1.6948196 1.7120233 1.7797762 1.8818530 1.9561852 1.9578548 1.9934870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.14000 0.08000 1833 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851040 -3.3839966 -3.3810029 -3.3799068 -3.3766308 -3.3757480 -2.0032258 -2.0032120 -2.0031766 -2.0031498 -2.0031438 -2.0030524 -2.0023127 -2.0022962 -2.0021602 -2.0021220 -1.4590481 -0.3934531 -0.3832041 -0.3673286 -0.2800455 -0.1860800 0.2231497 0.2839533 0.3084672 0.3190851 0.3284868 0.3638231 0.3804233 0.4558625 0.4589248 0.4846736 0.4854118 0.4931455 0.5589515 0.6108379 0.6443036 0.7002559 0.7613931 0.8325277 0.8826082 0.9066584 0.9300309 0.9676853 0.9871792 1.0131986 1.0847089 1.0952725 1.1054397 1.1299851 1.1869012 1.1896583 1.1992388 1.2323782 1.2803213 1.2885388 1.2917662 1.3256284 1.4193671 1.4889702 1.5219343 1.6181849 1.6866691 1.7102293 1.7250527 1.7260898 1.7703628 1.8492298 1.9375688 1.9512546 1.9927451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.16000 0.08000 1834 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851353 -3.3837183 -3.3812857 -3.3798830 -3.3766022 -3.3757752 -2.0032372 -2.0032281 -2.0032021 -2.0031622 -2.0031451 -2.0030597 -2.0023275 -2.0022723 -2.0021647 -2.0021277 -1.4585602 -0.3912431 -0.3872256 -0.3699522 -0.2731574 -0.1882285 0.2273784 0.2801342 0.3116449 0.3155329 0.3221480 0.3667416 0.3799009 0.4544035 0.4587734 0.4811934 0.4815647 0.4873683 0.5603328 0.6072297 0.6354364 0.6949742 0.7722347 0.8302674 0.8885742 0.9073499 0.9235650 0.9837932 0.9907675 1.0035012 1.0848261 1.0922609 1.1213937 1.1331021 1.1891471 1.1917483 1.2034766 1.2440949 1.2821180 1.2859457 1.3003616 1.3280573 1.4199789 1.4826179 1.5082735 1.6271466 1.7180174 1.7276030 1.7279761 1.7578387 1.7783595 1.8165464 1.9203023 1.9304893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 986.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.18000 0.18000 0.08000 1835 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851689 -3.3834161 -3.3815933 -3.3798571 -3.3765715 -3.3758035 -2.0032603 -2.0032346 -2.0032047 -2.0031554 -2.0031406 -2.0030548 -2.0023025 -2.0022827 -2.0021631 -2.0021285 -1.4580330 -0.3917344 -0.3880652 -0.3727642 -0.2662750 -0.1903693 0.2292486 0.2788444 0.3032387 0.3153049 0.3244772 0.3697704 0.3788169 0.4520943 0.4577858 0.4779138 0.4783574 0.4814480 0.5613246 0.6029358 0.6285539 0.6892631 0.7843386 0.8265878 0.8916384 0.9042059 0.9170375 0.9766765 0.9975503 1.0153752 1.0867928 1.0946411 1.1324792 1.1508766 1.1914291 1.1943731 1.2072047 1.2568024 1.2787802 1.2848615 1.3124994 1.3309488 1.4195557 1.4735359 1.4925541 1.6378256 1.7219181 1.7471881 1.7473230 1.7675431 1.7959460 1.8108681 1.9056635 1.9092669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.20000 0.08000 1836 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852044 -3.3830957 -3.3819200 -3.3798293 -3.3765383 -3.3758335 -2.0032718 -2.0032321 -2.0032034 -2.0031506 -2.0031242 -2.0030466 -2.0023061 -2.0022886 -2.0021646 -2.0021263 -1.4574751 -0.3950333 -0.3856223 -0.3757147 -0.2594933 -0.1924197 0.2280298 0.2808174 0.2906188 0.3194347 0.3272784 0.3728262 0.3771648 0.4488116 0.4558142 0.4751494 0.4754840 0.4757066 0.5619956 0.5979707 0.6236904 0.6829444 0.7976124 0.8218957 0.8846024 0.9055984 0.9106229 0.9626522 1.0008283 1.0410250 1.0904980 1.1055502 1.1394097 1.1758772 1.1946245 1.1975002 1.2104432 1.2699693 1.2732756 1.2867376 1.3249815 1.3338623 1.4175246 1.4597498 1.4774983 1.6498820 1.7152078 1.7475759 1.7627184 1.7686956 1.8176360 1.8462868 1.8928352 1.8946523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.22000 0.08000 1837 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852426 -3.3827627 -3.3822613 -3.3798015 -3.3765044 -3.3758652 -2.0032886 -2.0032610 -2.0032096 -2.0031735 -2.0031171 -2.0030528 -2.0023130 -2.0022991 -2.0021688 -2.0021236 -1.4568956 -0.3980876 -0.3829748 -0.3787536 -0.2529078 -0.1943037 0.2242535 0.2780974 0.2855199 0.3240094 0.3302993 0.3744226 0.3763694 0.4446733 0.4528319 0.4695308 0.4720305 0.4744614 0.5623996 0.5923728 0.6206630 0.6756063 0.8119482 0.8167093 0.8720000 0.9044282 0.9109076 0.9436283 1.0129067 1.0670120 1.0957564 1.1183470 1.1503692 1.1934616 1.2007314 1.2051499 1.2131428 1.2681972 1.2832892 1.2890386 1.3365747 1.3371716 1.4135513 1.4406911 1.4644094 1.6631369 1.6993092 1.7334042 1.7697822 1.7908618 1.8528412 1.8577456 1.8880736 1.9039033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.24000 0.08000 1838 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852803 -3.3826106 -3.3824199 -3.3797722 -3.3764693 -3.3758972 -2.0032995 -2.0032669 -2.0032037 -2.0031722 -2.0031003 -2.0030149 -2.0023086 -2.0023009 -2.0021619 -2.0021198 -1.4563038 -0.4007361 -0.3818297 -0.3803232 -0.2466135 -0.1959532 0.2191041 0.2658773 0.2917709 0.3289941 0.3334813 0.3718147 0.3791971 0.4399640 0.4489730 0.4636419 0.4691141 0.4739529 0.5625949 0.5862119 0.6190333 0.6667255 0.8116428 0.8272270 0.8601570 0.8986011 0.9148794 0.9264148 1.0295357 1.0928117 1.1027784 1.1285579 1.1669847 1.1975550 1.2047209 1.2160500 1.2273249 1.2641405 1.2932747 1.2971061 1.3397050 1.3503625 1.4076999 1.4194175 1.4514684 1.6749054 1.6775206 1.7318336 1.7736551 1.8144886 1.8422359 1.8872196 1.8944391 1.9395453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.08000 1839 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853193 -3.3829634 -3.3820761 -3.3797430 -3.3764338 -3.3759294 -2.0033112 -2.0032882 -2.0031958 -2.0031771 -2.0030877 -2.0030259 -2.0023135 -2.0022992 -2.0021619 -2.0021148 -1.4557092 -0.4029538 -0.3848945 -0.3777445 -0.2407064 -0.1973152 0.2135757 0.2541117 0.2985631 0.3342623 0.3367619 0.3686572 0.3820733 0.4349373 0.4444844 0.4578502 0.4664929 0.4739348 0.5626012 0.5795771 0.6181111 0.6558223 0.8072939 0.8432279 0.8513859 0.8932917 0.9027832 0.9274688 1.0485046 1.1097793 1.1186760 1.1361833 1.1860021 1.2005323 1.2086405 1.2183824 1.2443701 1.2623000 1.3015196 1.3112142 1.3430618 1.3631555 1.3987020 1.4002654 1.4374870 1.6501748 1.6927568 1.7353041 1.7754417 1.8269882 1.8374338 1.8916491 1.9341171 1.9747995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 986.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.28000 0.08000 1840 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853574 -3.3833147 -3.3817351 -3.3797140 -3.3763989 -3.3759611 -2.0033331 -2.0032971 -2.0031956 -2.0031767 -2.0030751 -2.0030297 -2.0023276 -2.0022990 -2.0021608 -2.0021139 -1.4551212 -0.4047404 -0.3879004 -0.3752982 -0.2352763 -0.1983520 0.2083302 0.2429295 0.3052175 0.3395342 0.3400779 0.3655397 0.3847140 0.4298249 0.4396774 0.4522122 0.4642689 0.4742243 0.5623788 0.5726275 0.6170446 0.6427516 0.8041147 0.8467279 0.8593956 0.8876008 0.8890345 0.9348825 1.0684838 1.1187855 1.1416056 1.1428733 1.2008280 1.2044101 1.2118074 1.2217678 1.2516466 1.2640875 1.3165446 1.3255730 1.3472596 1.3727152 1.3813365 1.3957647 1.4224933 1.6277980 1.7088277 1.7412937 1.7749551 1.8136135 1.8591892 1.9010172 1.9696743 1.9830484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.30000 0.08000 1841 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853955 -3.3836567 -3.3814027 -3.3796856 -3.3763647 -3.3759929 -2.0033399 -2.0033031 -2.0031932 -2.0031852 -2.0030214 -2.0029938 -2.0023285 -2.0022999 -2.0021488 -2.0020889 -1.4545490 -0.4061099 -0.3908022 -0.3730333 -0.2304036 -0.1990456 0.2037918 0.2324349 0.3112757 0.3433584 0.3439474 0.3634715 0.3870177 0.4247932 0.4348609 0.4468074 0.4625436 0.4747048 0.5613471 0.5660534 0.6149188 0.6278367 0.8023024 0.8465108 0.8724399 0.8755974 0.8890920 0.9431413 1.0883071 1.1282802 1.1492200 1.1618188 1.2040624 1.2107931 1.2138425 1.2277049 1.2525668 1.2695444 1.3348040 1.3395612 1.3515850 1.3698574 1.3713665 1.4051449 1.4083613 1.6085885 1.7259452 1.7479507 1.7713719 1.8044856 1.8783125 1.9122143 1.9599614 1.9994370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.08000 1842 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854312 -3.3839853 -3.3810840 -3.3796579 -3.3763319 -3.3760230 -2.0033548 -2.0033125 -2.0031924 -2.0031826 -2.0030071 -2.0029759 -2.0023363 -2.0023028 -2.0021466 -2.0020836 -1.4540014 -0.4070914 -0.3935585 -0.3709870 -0.2261513 -0.1993995 0.2002365 0.2227182 0.3164141 0.3455926 0.3465337 0.3644974 0.3888993 0.4199626 0.4302921 0.4417180 0.4614156 0.4752924 0.5562128 0.5632887 0.6089928 0.6137644 0.8017770 0.8502444 0.8680636 0.8741416 0.9015830 0.9517420 1.1066045 1.1378197 1.1553022 1.1780914 1.2046800 1.2103650 1.2137750 1.2360367 1.2459808 1.2805047 1.3456454 1.3492907 1.3542875 1.3681636 1.3687567 1.4039182 1.4233992 1.5926067 1.7440239 1.7507934 1.7678715 1.8004160 1.8895777 1.9176153 1.9354504 1.9842619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.34000 0.08000 1843 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854648 -3.3842952 -3.3807839 -3.3796319 -3.3763007 -3.3760513 -2.0033713 -2.0033214 -2.0031855 -2.0031801 -2.0029852 -2.0029674 -2.0023412 -2.0023040 -2.0021444 -2.0020770 -1.4534869 -0.4077239 -0.3961305 -0.3691840 -0.2225604 -0.1994354 0.1978171 0.2138525 0.3203961 0.3438426 0.3495264 0.3694084 0.3903291 0.4154324 0.4261358 0.4370514 0.4609590 0.4759280 0.5487040 0.5627062 0.5928156 0.6074490 0.8020211 0.8558428 0.8673099 0.8713309 0.9196368 0.9604170 1.1213826 1.1471593 1.1611855 1.1901195 1.2006525 1.2088867 1.2119363 1.2359300 1.2460896 1.2895225 1.3360691 1.3534843 1.3571294 1.3701224 1.3818026 1.4189285 1.4455710 1.5797649 1.7424166 1.7632426 1.7726001 1.7998530 1.8768778 1.9099551 1.9239588 1.9808088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.08000 1844 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854952 -3.3845811 -3.3805069 -3.3796081 -3.3762717 -3.3760774 -2.0033778 -2.0033276 -2.0031791 -2.0031774 -2.0029738 -2.0029486 -2.0023423 -2.0023012 -2.0021396 -2.0020698 -1.4530133 -0.4080576 -0.3984832 -0.3676362 -0.2196439 -0.1991931 0.1965815 0.2059000 0.3230740 0.3404793 0.3522649 0.3765690 0.3913497 0.4112804 0.4224597 0.4329127 0.4612429 0.4765677 0.5408595 0.5623834 0.5749751 0.6011745 0.8021677 0.8609068 0.8681372 0.8757028 0.9390523 0.9688164 1.1293208 1.1559291 1.1667562 1.1934939 1.1986073 1.2074815 1.2081577 1.2275620 1.2562119 1.2902890 1.3232813 1.3448889 1.3636851 1.3869112 1.4006103 1.4422508 1.4708459 1.5697943 1.7290605 1.7796317 1.7834840 1.8009013 1.8470120 1.8852384 1.9286445 1.9776307 1.9818407 1.9979140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1007.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.38000 0.38000 0.08000 1845 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855228 -3.3848397 -3.3802586 -3.3795872 -3.3762452 -3.3761009 -2.0033826 -2.0033351 -2.0031750 -2.0031702 -2.0029703 -2.0029321 -2.0023908 -2.0023525 -2.0021259 -2.0020948 -1.4525877 -0.4081520 -0.4005859 -0.3663436 -0.2173837 -0.1987296 0.1964710 0.1989114 0.3244065 0.3367414 0.3546898 0.3848238 0.3920695 0.4075581 0.4192389 0.4294337 0.4623165 0.4771816 0.5329776 0.5570029 0.5621209 0.5944497 0.8016088 0.8651708 0.8684531 0.8895863 0.9591298 0.9764564 1.1263514 1.1635940 1.1711883 1.1882094 1.2019720 1.2044088 1.2045704 1.2234218 1.2645632 1.2807372 1.3121640 1.3390302 1.3767808 1.4064103 1.4216394 1.4668459 1.4987716 1.5623370 1.7141727 1.7845883 1.7991855 1.8018287 1.8183487 1.8626936 1.9198051 1.9554848 1.9836860 1.9935178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.08000 1846 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855473 -3.3850658 -3.3800408 -3.3795685 -3.3762227 -3.3761214 -2.0033859 -2.0033415 -2.0031724 -2.0031687 -2.0029608 -2.0029283 -2.0023941 -2.0023551 -2.0021256 -2.0020905 -1.4522165 -0.4080716 -0.4024112 -0.3652966 -0.2157260 -0.1981150 0.1929309 0.1973211 0.3244940 0.3331651 0.3567575 0.3923858 0.3938386 0.4043396 0.4164089 0.4268703 0.4641955 0.4777387 0.5251957 0.5392830 0.5618921 0.5878800 0.8003997 0.8625810 0.8796628 0.9063902 0.9795680 0.9826551 1.1131564 1.1697720 1.1752132 1.1836207 1.1934429 1.2038365 1.2089349 1.2225587 1.2649551 1.2693336 1.3050874 1.3375233 1.3941561 1.4264793 1.4447087 1.4901494 1.5288430 1.5574124 1.6988696 1.7722173 1.7861438 1.7995902 1.8326960 1.8438410 1.8991492 1.9398275 1.9846602 1.9934448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.08000 1847 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855680 -3.3852564 -3.3798581 -3.3795541 -3.3762043 -3.3761390 -2.0034179 -2.0033576 -2.0031765 -2.0031759 -2.0029556 -2.0029254 -2.0023993 -2.0023860 -2.0021329 -2.0020960 -1.4519051 -0.4078842 -0.4039364 -0.3644788 -0.2145865 -0.1974351 0.1879922 0.1988605 0.3236267 0.3299871 0.3584413 0.3930027 0.4016552 0.4022153 0.4139760 0.4258514 0.4668370 0.4782168 0.5176347 0.5220539 0.5616950 0.5820187 0.7989238 0.8604249 0.8937664 0.9251567 0.9864931 1.0001039 1.0945212 1.1711424 1.1736881 1.1819186 1.1850786 1.2063682 1.2120495 1.2225054 1.2474042 1.2698241 1.3032126 1.3375933 1.4147643 1.4451107 1.4693124 1.5098296 1.5550681 1.5602458 1.6839847 1.7366175 1.7835251 1.7913282 1.8297437 1.8562944 1.8734243 1.9339628 1.9839216 1.9980411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.08000 1848 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855845 -3.3854064 -3.3797150 -3.3795409 -3.3761892 -3.3761528 -2.0034251 -2.0033606 -2.0031860 -2.0031734 -2.0029190 -2.0028987 -2.0024318 -2.0024080 -2.0021412 -2.0020795 -1.4516581 -0.4076556 -0.4051418 -0.3638703 -0.2138592 -0.1967817 0.1841223 0.2007287 0.3222807 0.3272882 0.3597420 0.3934488 0.3995197 0.4083145 0.4123363 0.4281503 0.4701535 0.4786091 0.5054965 0.5104746 0.5615381 0.5772518 0.7975266 0.8587289 0.9097519 0.9452360 0.9869146 1.0203801 1.0738850 1.1613963 1.1677250 1.1843021 1.1846257 1.2090390 1.2145105 1.2226035 1.2313037 1.2680862 1.3046139 1.3380367 1.4370619 1.4611504 1.4955622 1.5230733 1.5555820 1.5918758 1.6713292 1.7013971 1.7769670 1.7780969 1.8209785 1.8425709 1.8847608 1.9377856 1.9823499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.08000 1849 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855955 -3.3855161 -3.3796073 -3.3795319 -3.3761782 -3.3761630 -2.0034264 -2.0033654 -2.0031950 -2.0031736 -2.0029038 -2.0028778 -2.0024280 -2.0023666 -2.0021349 -2.0020660 -1.4514790 -0.4074443 -0.4060131 -0.3634522 -0.2134359 -0.1962422 0.1813454 0.2025060 0.3209686 0.3251383 0.3606534 0.3938408 0.3980024 0.4090489 0.4127455 0.4354869 0.4738858 0.4788976 0.4897882 0.5039795 0.5614305 0.5737758 0.7964225 0.8575109 0.9266229 0.9657553 0.9832359 1.0394603 1.0527777 1.1466121 1.1630119 1.1869245 1.1876337 1.2106435 1.2159832 1.2168256 1.2246587 1.2662348 1.3066904 1.3385644 1.4584706 1.4746980 1.5226367 1.5291631 1.5564420 1.6217543 1.6635478 1.6678576 1.7621370 1.7696961 1.8145458 1.8165528 1.9116283 1.9471565 1.9799145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.08000 1850 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856028 -3.3855821 -3.3795435 -3.3795261 -3.3761717 -3.3761690 -2.0034358 -2.0033666 -2.0031849 -2.0031743 -2.0028815 -2.0028756 -2.0024216 -2.0023698 -2.0021284 -2.0020719 -1.4513706 -0.4072973 -0.4065402 -0.3632084 -0.2132233 -0.1958877 0.1796728 0.2037822 0.3200626 0.3237031 0.3611934 0.3941204 0.3970784 0.4082134 0.4131118 0.4459869 0.4752993 0.4774113 0.4790740 0.4987950 0.5613597 0.5716799 0.7957237 0.8567765 0.9431794 0.9730237 0.9883700 1.0319115 1.0551903 1.1329251 1.1602654 1.1887166 1.1903831 1.2043282 1.2147675 1.2171279 1.2245176 1.2651000 1.3082251 1.3389214 1.4733869 1.4863775 1.5310367 1.5482346 1.5536247 1.6374942 1.6468244 1.6617407 1.7490314 1.7642869 1.7912946 1.8147007 1.9377435 1.9569394 1.9752493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 660.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.50000 0.50000 0.08000 1851 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856054 -3.3856038 -3.3795243 -3.3795227 -3.3761714 -3.3761691 -2.0034594 -2.0033680 -2.0031770 -2.0031768 -2.0028816 -2.0028789 -2.0024177 -2.0023746 -2.0021285 -2.0020718 -1.4513343 -0.4072450 -0.4067166 -0.3631284 -0.2131598 -0.1957641 0.1791143 0.2042468 0.3197441 0.3231916 0.3613718 0.3942232 0.3967693 0.4078686 0.4131522 0.4542944 0.4657912 0.4790858 0.4791347 0.4965596 0.5613348 0.5709812 0.7954847 0.8565301 0.9547395 0.9645887 1.0043078 1.0156310 1.0620342 1.1266735 1.1594215 1.1892978 1.1920699 1.2001167 1.2149185 1.2173784 1.2245646 1.2646821 1.3087630 1.3390443 1.4778674 1.4928122 1.5314024 1.5507478 1.5619629 1.6229297 1.6565505 1.6622367 1.7436714 1.7621756 1.7813794 1.8141868 1.9543402 1.9613191 1.9681112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.010 788.394 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.08000 1852 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3849939 -3.3799916 -3.3799916 -3.3767345 -3.3756534 -2.0031820 -2.0031622 -2.0031622 -2.0031208 -2.0031208 -2.0031107 -2.0022881 -2.0021903 -2.0021612 -2.0020695 -1.4607987 -0.4021537 -0.3577401 -0.3577401 -0.3143022 -0.1771351 0.1970394 0.2977354 0.3113618 0.3113618 0.3516424 0.3781605 0.3781605 0.4543648 0.4578411 0.4968481 0.5175640 0.5175640 0.5407610 0.6203871 0.7141189 0.7253704 0.7253704 0.7917667 0.8531141 0.8797019 0.9050342 0.9598750 0.9598750 0.9783941 1.1249128 1.1323510 1.1323510 1.1677602 1.1933620 1.1944077 1.1944077 1.1953535 1.2350661 1.2350661 1.2884387 1.4097220 1.4097220 1.4713044 1.5406989 1.5638717 1.5787533 1.5912578 1.5912578 1.6513457 1.8745370 1.9227109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.10000 0.08000 0.10000 1853 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850360 -3.3845661 -3.3804252 -3.3799613 -3.3766890 -3.3756951 -2.0032415 -2.0031967 -2.0031605 -2.0031505 -2.0031446 -2.0030674 -2.0022778 -2.0022553 -2.0021442 -2.0021291 -1.4600370 -0.3985213 -0.3722601 -0.3615928 -0.2961122 -0.1814918 0.2100397 0.2961120 0.3034385 0.3144578 0.3555033 0.3575111 0.3797226 0.4571090 0.4575092 0.4913358 0.4983015 0.5059535 0.5538104 0.6166922 0.6737471 0.7100241 0.7392742 0.8298774 0.8632140 0.8990156 0.9200203 0.9467848 0.9780976 1.0208694 1.0863169 1.0915958 1.1287669 1.1551118 1.1773646 1.1787055 1.1909251 1.2116193 1.2617979 1.2706865 1.3005357 1.3370606 1.4138182 1.4951892 1.5464269 1.6010360 1.6142535 1.6423501 1.6772039 1.6790870 1.8053501 1.9092570 1.9631302 1.9777582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.12000 0.10000 0.10000 1854 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850582 -3.3843623 -3.3806312 -3.3799439 -3.3766679 -3.3757140 -2.0032399 -2.0032012 -2.0031632 -2.0031482 -2.0031471 -2.0030600 -2.0022909 -2.0022849 -2.0021504 -2.0021317 -1.4596813 -0.3967455 -0.3768486 -0.3635304 -0.2897472 -0.1832796 0.2153836 0.2913335 0.3048933 0.3160472 0.3454988 0.3599010 0.3801081 0.4568561 0.4583005 0.4888656 0.4928395 0.5011191 0.5564247 0.6144722 0.6615250 0.7062003 0.7466733 0.8329498 0.8702015 0.9029135 0.9360452 0.9423960 0.9813525 1.0291414 1.0768502 1.0866304 1.1233760 1.1395961 1.1782943 1.1879236 1.1923077 1.2184389 1.2717246 1.2757494 1.2997285 1.3283631 1.4159157 1.4939786 1.5398552 1.6071213 1.6392446 1.6744924 1.6894980 1.7017669 1.7871372 1.8934282 1.9540754 1.9639345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 821.759 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.12000 0.10000 1855 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850846 -3.3841270 -3.3808717 -3.3799236 -3.3766440 -3.3757370 -2.0032286 -2.0032265 -2.0031963 -2.0031650 -2.0031504 -2.0030645 -2.0023153 -2.0022960 -2.0021624 -2.0021340 -1.4592679 -0.3947133 -0.3813415 -0.3657711 -0.2830930 -0.1852610 0.2208954 0.2861336 0.3072001 0.3178649 0.3344372 0.3625379 0.3802200 0.4562186 0.4589353 0.4860771 0.4876906 0.4958163 0.5585003 0.6116364 0.6504596 0.7016562 0.7554863 0.8335132 0.8772094 0.9072183 0.9340857 0.9581038 0.9847782 1.0206043 1.0821866 1.0889543 1.1110369 1.1328563 1.1794933 1.1923621 1.1968119 1.2273659 1.2782491 1.2830640 1.2948655 1.3258008 1.4176228 1.4904536 1.5303146 1.6140163 1.6683286 1.7029196 1.7101753 1.7180641 1.7749287 1.8649258 1.9415762 1.9576000 1.9933733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.14000 0.10000 1856 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851138 -3.3838612 -3.3811405 -3.3799006 -3.3766163 -3.3757618 -2.0032329 -2.0032201 -2.0031863 -2.0031558 -2.0031476 -2.0030555 -2.0023215 -2.0022839 -2.0021612 -2.0021267 -1.4588035 -0.3925275 -0.3855546 -0.3682711 -0.2762843 -0.1873569 0.2258054 0.2816044 0.3100728 0.3190859 0.3234910 0.3653816 0.3799363 0.4550989 0.4590872 0.4830507 0.4830842 0.4902303 0.5600919 0.6081852 0.6409188 0.6965725 0.7656440 0.8322190 0.8835825 0.9095955 0.9277916 0.9797042 0.9845283 1.0100383 1.0821902 1.0942086 1.1123044 1.1335140 1.1817422 1.1947300 1.2023458 1.2383275 1.2810454 1.2888654 1.2944120 1.3274104 1.4190191 1.4849019 1.5179623 1.6224023 1.6997826 1.7187296 1.7250529 1.7461488 1.7743999 1.8329369 1.9248747 1.9409286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.16000 0.10000 1857 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3835705 -3.3814364 -3.3798755 -3.3765863 -3.3757896 -2.0032429 -2.0032295 -2.0032027 -2.0031571 -2.0031417 -2.0030566 -2.0023277 -2.0022783 -2.0021659 -2.0021274 -1.4582959 -0.3911156 -0.3885236 -0.3709842 -0.2694302 -0.1894868 0.2289735 0.2789543 0.3094765 0.3135036 0.3231125 0.3683628 0.3791415 0.4532398 0.4585005 0.4792390 0.4798855 0.4844971 0.5612473 0.6041463 0.6331193 0.6910639 0.7770203 0.8293797 0.8887190 0.9074362 0.9214815 0.9791813 0.9999921 1.0067089 1.0823618 1.0920508 1.1297753 1.1414654 1.1844962 1.1971228 1.2065487 1.2504105 1.2810827 1.2846127 1.3060481 1.3300941 1.4194402 1.4769407 1.5030478 1.6320490 1.7188146 1.7325388 1.7392373 1.7707714 1.7949301 1.8030627 1.9093989 1.9198845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.120 68.829 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.18000 0.10000 1858 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851810 -3.3832584 -3.3817541 -3.3798488 -3.3765546 -3.3758188 -2.0032658 -2.0032351 -2.0032045 -2.0031516 -2.0031326 -2.0030509 -2.0023041 -2.0022859 -2.0021640 -2.0021274 -1.4577532 -0.3938084 -0.3869108 -0.3738609 -0.2626283 -0.1915684 0.2292839 0.2793264 0.2970375 0.3173386 0.3256903 0.3714105 0.3777866 0.4504458 0.4569752 0.4762092 0.4766636 0.4788989 0.5620429 0.5995550 0.6271779 0.6850737 0.7894145 0.8254281 0.8885338 0.9039509 0.9154696 0.9705222 0.9991633 1.0296202 1.0847876 1.0997776 1.1374208 1.1628099 1.1884288 1.1997010 1.2102224 1.2631320 1.2759738 1.2856057 1.3180279 1.3331760 1.4186371 1.4653865 1.4872087 1.6432111 1.7148422 1.7538558 1.7581741 1.7659563 1.8025925 1.8309782 1.8957982 1.9017274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.20000 0.10000 1859 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852179 -3.3829311 -3.3820887 -3.3798210 -3.3765210 -3.3758497 -2.0032810 -2.0032487 -2.0032060 -2.0031610 -2.0031214 -2.0030505 -2.0023095 -2.0022937 -2.0021668 -2.0021251 -1.4571845 -0.3969991 -0.3843388 -0.3768512 -0.2559734 -0.1935226 0.2266320 0.2827050 0.2846171 0.3216573 0.3285878 0.3741710 0.3761513 0.4467130 0.4544226 0.4721579 0.4734874 0.4753697 0.5625339 0.5944084 0.6230613 0.6783048 0.8021828 0.8213904 0.8784519 0.9060469 0.9106584 0.9540682 1.0068001 1.0552009 1.0893984 1.1129835 1.1454389 1.1818564 1.1973176 1.2026614 1.2135342 1.2701427 1.2767644 1.2875255 1.3298725 1.3363114 1.4161677 1.4489241 1.4726610 1.6556270 1.7064543 1.7410143 1.7664073 1.7813266 1.8335775 1.8585394 1.8904905 1.8919068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1108.522 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.24000 0.22000 0.10000 1860 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852555 -3.3825918 -3.3824347 -3.3797923 -3.3764864 -3.3758815 -2.0032938 -2.0032625 -2.0032037 -2.0031774 -2.0031096 -2.0030238 -2.0023083 -2.0023028 -2.0021632 -2.0021219 -1.4565989 -0.3998458 -0.3816853 -0.3799009 -0.2495595 -0.1952783 0.2220189 0.2720964 0.2885156 0.3264089 0.3316840 0.3729361 0.3779223 0.4422659 0.4509061 0.4665716 0.4704590 0.4742775 0.5627769 0.5886920 0.6205444 0.6702790 0.8102323 0.8228746 0.8661156 0.9027319 0.9137543 0.9350121 1.0211108 1.0809627 1.0957274 1.1257200 1.1583518 1.1895103 1.2048676 1.2140412 1.2206366 1.2658199 1.2899165 1.2905555 1.3388668 1.3429359 1.4119019 1.4288348 1.4592442 1.6689571 1.6883029 1.7319920 1.7718075 1.8033713 1.8510659 1.8694198 1.8914032 1.9195645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.24000 0.10000 1861 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852949 -3.3827864 -3.3822483 -3.3797630 -3.3764510 -3.3759139 -2.0033054 -2.0032786 -2.0031929 -2.0031783 -2.0030935 -2.0030210 -2.0023123 -2.0022954 -2.0021612 -2.0021174 -1.4560057 -0.4022768 -0.3829773 -0.3790516 -0.2434811 -0.1967762 0.2165839 0.2601241 0.2951416 0.3315032 0.3349187 0.3700078 0.3808351 0.4373761 0.4466353 0.4608755 0.4676821 0.4739718 0.5628045 0.5824351 0.6191202 0.6604616 0.8082400 0.8356959 0.8556942 0.8975871 0.9113061 0.9251778 1.0388276 1.1017470 1.1077236 1.1351131 1.1760998 1.1938124 1.2079529 1.2182442 1.2384130 1.2629100 1.2961380 1.3035002 1.3427715 1.3549363 1.4054482 1.4084908 1.4455914 1.6635895 1.6843348 1.7325623 1.7743508 1.8252300 1.8362168 1.8875987 1.9158502 1.9554813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 797.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.10000 1862 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853332 -3.3831391 -3.3819050 -3.3797338 -3.3764157 -3.3759458 -2.0033187 -2.0032888 -2.0031882 -2.0031801 -2.0030795 -2.0030223 -2.0023232 -2.0022914 -2.0021596 -2.0021147 -1.4554144 -0.4042775 -0.3860092 -0.3765305 -0.2378294 -0.1979717 0.2111425 0.2486656 0.3019358 0.3367389 0.3382562 0.3668512 0.3836008 0.4322984 0.4419115 0.4552502 0.4652540 0.4740931 0.5625991 0.5757637 0.6180281 0.6485455 0.8052676 0.8487491 0.8509615 0.8930860 0.8958288 0.9313412 1.0582476 1.1108918 1.1310371 1.1424572 1.1933124 1.1985848 1.2105417 1.2212835 1.2488919 1.2636832 1.3072005 1.3170995 1.3473762 1.3657852 1.3889122 1.4005991 1.4312651 1.6405807 1.6993699 1.7373479 1.7745320 1.8222878 1.8462054 1.8975183 1.9527234 1.9822644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.28000 0.10000 1863 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853712 -3.3834865 -3.3815681 -3.3797051 -3.3763811 -3.3759777 -2.0033370 -2.0033019 -2.0031953 -2.0031815 -2.0030588 -2.0030179 -2.0023297 -2.0023005 -2.0021584 -2.0021054 -1.4548343 -0.4058538 -0.3889619 -0.3741666 -0.2326879 -0.1988386 0.2062170 0.2378413 0.3083413 0.3412395 0.3419992 0.3641329 0.3860745 0.4272262 0.4370576 0.4497787 0.4632752 0.4744698 0.5618892 0.5690699 0.6163554 0.6346338 0.8033099 0.8460505 0.8653815 0.8821397 0.8907495 0.9395124 1.0781177 1.1200963 1.1488202 1.1527511 1.1996225 1.2077621 1.2125701 1.2250622 1.2530516 1.2662870 1.3233765 1.3304788 1.3528234 1.3691547 1.3759324 1.4022399 1.4172306 1.6198798 1.7153341 1.7440844 1.7717933 1.8116536 1.8650571 1.9095081 1.9712147 1.9876474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.10000 1864 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854074 -3.3838220 -3.3812418 -3.3796769 -3.3763474 -3.3760085 -2.0033419 -2.0033082 -2.0031930 -2.0031792 -2.0030138 -2.0029852 -2.0023275 -2.0023006 -2.0021473 -2.0020864 -1.4542744 -0.4070258 -0.3917909 -0.3720046 -0.2281273 -0.1993700 0.2021463 0.2277497 0.3139748 0.3444438 0.3452649 0.3633812 0.3881613 0.4223037 0.4323569 0.4445591 0.4618498 0.4749985 0.5586950 0.5644711 0.6127631 0.6197466 0.8025362 0.8476129 0.8708086 0.8747204 0.8962085 0.9482632 1.0972804 1.1297920 1.1551432 1.1708402 1.2022924 1.2098258 1.2140789 1.2306587 1.2520534 1.2738840 1.3381412 1.3418759 1.3566449 1.3666563 1.3702459 1.4082141 1.4158476 1.6022854 1.7320509 1.7504593 1.7669026 1.8056882 1.8810209 1.9168140 1.9492417 1.9916447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.10000 1865 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854421 -3.3841416 -3.3809319 -3.3796504 -3.3763152 -3.3760377 -2.0033560 -2.0033274 -2.0031863 -2.0031773 -2.0029970 -2.0029720 -2.0023424 -2.0023091 -2.0021468 -2.0020814 -1.4537435 -0.4078274 -0.3944568 -0.3700760 -0.2242000 -0.1995785 0.1991369 0.2184717 0.3185555 0.3448002 0.3478211 0.3664475 0.3897961 0.4176387 0.4280147 0.4396925 0.4610610 0.4756047 0.5519051 0.5631817 0.6006257 0.6107119 0.8026822 0.8522035 0.8672017 0.8734510 0.9111292 0.9572727 1.1140590 1.1393609 1.1609904 1.1847271 1.2014729 1.2077975 1.2131632 1.2348252 1.2477070 1.2845393 1.3393917 1.3520018 1.3565680 1.3642977 1.3764641 1.4147904 1.4355643 1.5878828 1.7450020 1.7513736 1.7690140 1.8036554 1.8831904 1.9167062 1.9248926 1.9821360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.10000 1866 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854743 -3.3844411 -3.3806427 -3.3796254 -3.3762856 -3.3760650 -2.0033748 -2.0033346 -2.0031847 -2.0031755 -2.0029802 -2.0029588 -2.0023475 -2.0023102 -2.0021433 -2.0020747 -1.4532496 -0.4083024 -0.3969230 -0.3683994 -0.2209361 -0.1994920 0.1972871 0.2100754 0.3218856 0.3421476 0.3506434 0.3725976 0.3909835 0.4133224 0.4241495 0.4352841 0.4609820 0.4762385 0.5442450 0.5625167 0.5835756 0.6046417 0.8030999 0.8568083 0.8696778 0.8726098 0.9290744 0.9662831 1.1258725 1.1485852 1.1665306 1.1935351 1.1958607 1.2073677 1.2105999 1.2296433 1.2522886 1.2900017 1.3281498 1.3537305 1.3578454 1.3716436 1.3942288 1.4340531 1.4590858 1.5765412 1.7347338 1.7653072 1.7798463 1.8038031 1.8600765 1.9002220 1.9229442 1.9769286 1.9915045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.10000 1867 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855034 -3.3847136 -3.3803798 -3.3796028 -3.3762580 -3.3760898 -2.0033805 -2.0033407 -2.0031766 -2.0031741 -2.0029738 -2.0029417 -2.0023766 -2.0023272 -2.0021454 -2.0020915 -1.4528001 -0.4085045 -0.3991574 -0.3669801 -0.2183389 -0.1991529 0.1965903 0.2026173 0.3238601 0.3386260 0.3532055 0.3802729 0.3918121 0.4094234 0.4207721 0.4314750 0.4616703 0.4768600 0.5364130 0.5607875 0.5672094 0.5980050 0.8030220 0.8622532 0.8674471 0.8838356 0.9477980 0.9750797 1.1285779 1.1570100 1.1711736 1.1883093 1.2018546 1.2045490 1.2072368 1.2237108 1.2595642 1.2861260 1.3158814 1.3462182 1.3679334 1.3907423 1.4146985 1.4569276 1.4856894 1.5681056 1.7207213 1.7755182 1.7943670 1.8056624 1.8284826 1.8770644 1.9211826 1.9658429 1.9811924 1.9981860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.10000 1868 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849564 -3.3801460 -3.3795832 -3.3762334 -3.3761119 -2.0033846 -2.0033455 -2.0031742 -2.0031690 -2.0029655 -2.0029306 -2.0023819 -2.0023628 -2.0021364 -2.0020926 -1.4524018 -0.4084944 -0.4011330 -0.3658127 -0.2163787 -0.1986183 0.1961292 0.1969502 0.3244995 0.3350669 0.3554348 0.3886272 0.3924475 0.4060413 0.4178265 0.4284454 0.4631557 0.4774397 0.5286046 0.5471753 0.5628573 0.5912252 0.8021748 0.8647638 0.8712138 0.8996018 0.9659650 0.9838325 1.1198978 1.1643874 1.1749244 1.1849853 1.1976852 1.2042883 1.2070651 1.2215084 1.2644831 1.2734549 1.3080730 1.3424950 1.3828734 1.4115237 1.4367200 1.4795957 1.5148008 1.5624586 1.7058121 1.7771704 1.7914722 1.8038979 1.8206821 1.8570623 1.9062077 1.9498975 1.9794076 1.9955454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.40000 0.10000 1869 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855521 -3.3851653 -3.3799452 -3.3795660 -3.3762131 -3.3761307 -2.0034017 -2.0033514 -2.0031729 -2.0031701 -2.0029576 -2.0029270 -2.0023847 -2.0023655 -2.0021359 -2.0020962 -1.4520605 -0.4083354 -0.4028274 -0.3648837 -0.2149905 -0.1979632 0.1906911 0.1981090 0.3240093 0.3318167 0.3572943 0.3927434 0.3971085 0.4034424 0.4152684 0.4265930 0.4654291 0.4779490 0.5209435 0.5301544 0.5623349 0.5849015 0.8008308 0.8624845 0.8834494 0.9178132 0.9796079 0.9953350 1.1037555 1.1699800 1.1755329 1.1817854 1.1893311 1.2049645 1.2105792 1.2213851 1.2564602 1.2660174 1.3054238 1.3413150 1.4015349 1.4320814 1.4600263 1.4997949 1.5456824 1.5596970 1.6908507 1.7511272 1.7855345 1.7962926 1.8329220 1.8499127 1.8843777 1.9381524 1.9792041 1.9970116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.42000 0.10000 1870 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855708 -3.3853360 -3.3797827 -3.3795519 -3.3761957 -3.3761467 -2.0034222 -2.0033549 -2.0031856 -2.0031688 -2.0029435 -2.0029253 -2.0024041 -2.0024001 -2.0021354 -2.0020929 -1.4517814 -0.4080892 -0.4042256 -0.3641742 -0.2140771 -0.1972783 0.1862950 0.1997896 0.3228201 0.3289801 0.3587705 0.3932189 0.3999661 0.4056606 0.4132361 0.4270084 0.4684155 0.4783670 0.5129898 0.5140994 0.5620523 0.5795070 0.7993876 0.8606067 0.8981404 0.9376117 0.9846499 1.0122598 1.0846389 1.1661572 1.1714978 1.1807038 1.1862940 1.2074014 1.2132489 1.2215540 1.2396041 1.2648765 1.3062095 1.3411191 1.4226138 1.4506820 1.4843002 1.5152625 1.5598544 1.5774165 1.6770836 1.7169256 1.7815238 1.7844194 1.8244663 1.8548787 1.8743229 1.9361294 1.9784494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.10000 1871 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855846 -3.3854659 -3.3796561 -3.3795406 -3.3761826 -3.3761585 -2.0034199 -2.0033575 -2.0031841 -2.0031670 -2.0029114 -2.0028878 -2.0024214 -2.0023793 -2.0021329 -2.0020721 -1.4515684 -0.4078068 -0.4053217 -0.3636642 -0.2135252 -0.1966593 0.1829792 0.2015943 0.3214766 0.3265827 0.3598648 0.3936316 0.3984820 0.4088528 0.4125605 0.4317399 0.4719813 0.4786459 0.4975086 0.5068236 0.5618707 0.5753357 0.7981328 0.8591774 0.9143194 0.9580908 0.9836285 1.0305070 1.0648910 1.1529900 1.1662222 1.1837224 1.1879834 1.2099417 1.2152240 1.2203123 1.2265610 1.2632223 1.3082061 1.3413087 1.4442391 1.4663010 1.5091871 1.5249361 1.5618865 1.6084431 1.6666994 1.6832623 1.7690596 1.7754612 1.8178335 1.8282647 1.8988425 1.9425616 1.9770935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.10000 1872 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855938 -3.3855536 -3.3795706 -3.3795331 -3.3761735 -3.3761668 -2.0034269 -2.0033604 -2.0031851 -2.0031670 -2.0028925 -2.0028758 -2.0024124 -2.0023620 -2.0021266 -2.0020683 -1.4514247 -0.4075211 -0.4061239 -0.3633358 -0.2132274 -0.1961927 0.1807585 0.2031097 0.3204150 0.3247486 0.3605814 0.3939668 0.3973356 0.4084995 0.4130329 0.4407895 0.4757153 0.4783310 0.4830603 0.5008673 0.5617526 0.5725204 0.7972289 0.8582167 0.9309633 0.9728981 0.9832130 1.0426596 1.0497491 1.1386544 1.1623244 1.1872444 1.1897414 1.2074279 1.2152727 1.2167693 1.2240919 1.2619824 1.3099776 1.3415757 1.4629842 1.4782527 1.5274077 1.5353422 1.5629270 1.6357895 1.6517617 1.6624233 1.7548121 1.7687835 1.8020534 1.8146387 1.9248998 1.9524976 1.9747443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.10000 1873 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855988 -3.3855980 -3.3795301 -3.3795283 -3.3761711 -3.3761695 -2.0034510 -2.0033680 -2.0031853 -2.0031703 -2.0028818 -2.0028779 -2.0024219 -2.0023707 -2.0021276 -2.0020722 -1.4513524 -0.4072578 -0.4066376 -0.3631752 -0.2131007 -0.1959429 0.1796452 0.2039735 0.3198577 0.3237222 0.3609354 0.3941596 0.3967444 0.4079236 0.4131566 0.4513215 0.4689456 0.4786145 0.4794782 0.4968760 0.5616918 0.5711077 0.7967591 0.8577332 0.9462423 0.9648357 1.0007834 1.0254366 1.0594729 1.1282643 1.1604949 1.1888045 1.1915158 1.2009139 1.2150557 1.2171243 1.2238939 1.2613500 1.3109642 1.3417188 1.4736361 1.4860390 1.5308508 1.5470504 1.5678883 1.6269637 1.6546265 1.6621212 1.7459638 1.7648485 1.7839080 1.8133968 1.9471869 1.9606213 1.9694057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.894 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.10000 1874 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849896 -3.3849891 -3.3799971 -3.3799965 -3.3767335 -3.3756546 -2.0032138 -2.0031627 -2.0031624 -2.0031357 -2.0031261 -2.0031143 -2.0022899 -2.0021918 -2.0021901 -2.0020845 -1.4607794 -0.4022745 -0.3583711 -0.3577122 -0.3132805 -0.1775176 0.1976841 0.2976413 0.3110134 0.3112653 0.3518085 0.3778001 0.3781407 0.4545949 0.4577372 0.4967014 0.5170474 0.5171245 0.5414514 0.6205410 0.7108765 0.7242770 0.7247607 0.7949192 0.8537046 0.8807702 0.9056641 0.9600359 0.9618897 0.9784668 1.1187026 1.1319993 1.1353990 1.1658521 1.1883457 1.1934530 1.1950979 1.1966215 1.2371020 1.2386015 1.2897023 1.4073972 1.4089874 1.4714676 1.5448246 1.5641536 1.5788841 1.5926191 1.5945236 1.6527521 1.8669671 1.9254396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1132.733 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.12000 0.08000 0.12000 1875 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850300 -3.3844703 -3.3805219 -3.3799690 -3.3766771 -3.3757056 -2.0032353 -2.0031977 -2.0031612 -2.0031476 -2.0031384 -2.0030746 -2.0022783 -2.0022612 -2.0021553 -2.0021241 -1.4598430 -0.3977814 -0.3756539 -0.3617070 -0.2921886 -0.1827935 0.2134002 0.2932337 0.3044113 0.3147935 0.3506786 0.3589786 0.3793149 0.4567241 0.4582931 0.4899230 0.4952604 0.5029546 0.5562946 0.6141509 0.6693031 0.7067388 0.7407490 0.8332147 0.8646706 0.9018301 0.9325137 0.9459109 0.9780763 1.0270227 1.0769475 1.0874004 1.1306203 1.1480208 1.1694771 1.1825474 1.1956606 1.2168156 1.2670900 1.2741135 1.3012891 1.3329309 1.4100330 1.4965222 1.5492058 1.6039092 1.6260062 1.6600596 1.6855420 1.6916935 1.7928503 1.9001172 1.9557430 1.9668893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 632.044 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.14000 0.10000 0.12000 1876 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850544 -3.3842503 -3.3807457 -3.3799503 -3.3766548 -3.3757266 -2.0032295 -2.0032165 -2.0031740 -2.0031563 -2.0031467 -2.0030568 -2.0023015 -2.0022880 -2.0021556 -2.0021301 -1.4594598 -0.3958778 -0.3801721 -0.3637464 -0.2857515 -0.1846672 0.2188552 0.2882393 0.3062337 0.3164871 0.3401615 0.3615117 0.3795594 0.4562641 0.4590223 0.4872744 0.4899158 0.4980226 0.5586500 0.6111078 0.6582984 0.7024671 0.7490077 0.8348747 0.8713220 0.9066899 0.9392553 0.9514817 0.9812964 1.0268273 1.0751508 1.0861103 1.1196383 1.1386389 1.1705139 1.1905070 1.1984820 1.2242230 1.2751646 1.2797345 1.2979155 1.3275980 1.4122076 1.4940188 1.5408563 1.6110375 1.6517781 1.6923764 1.6994162 1.7108588 1.7791983 1.8781055 1.9419265 1.9624410 1.9997648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.12000 0.12000 1877 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850823 -3.3839996 -3.3810015 -3.3799286 -3.3766287 -3.3757506 -2.0032303 -2.0032261 -2.0031932 -2.0031540 -2.0031430 -2.0030641 -2.0023204 -2.0022932 -2.0021634 -2.0021318 -1.4590224 -0.3937814 -0.3844911 -0.3660766 -0.2790835 -0.1866949 0.2241315 0.2833421 0.3087429 0.3182593 0.3289249 0.3642706 0.3794816 0.4553958 0.4594036 0.4843470 0.4849732 0.4927539 0.5604619 0.6075444 0.6484236 0.6976009 0.7585781 0.8347025 0.8776592 0.9104454 0.9331673 0.9715736 0.9832490 1.0167236 1.0766734 1.0954278 1.1077291 1.1373944 1.1725954 1.1951524 1.2029263 1.2337591 1.2792455 1.2886573 1.2921944 1.3275830 1.4140445 1.4891483 1.5296122 1.6186340 1.6814838 1.7110218 1.7202204 1.7319900 1.7745393 1.8489695 1.9258173 1.9517774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.14000 0.12000 1878 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851130 -3.3837201 -3.3812837 -3.3799045 -3.3765999 -3.3757766 -2.0032381 -2.0032189 -2.0031831 -2.0031456 -2.0031422 -2.0030511 -2.0023163 -2.0022701 -2.0021621 -2.0021183 -1.4585382 -0.3918989 -0.3881471 -0.3686484 -0.2723088 -0.1887963 0.2282652 0.2796802 0.3116974 0.3154339 0.3220583 0.3672049 0.3789654 0.4539195 0.4591650 0.4806358 0.4812355 0.4873255 0.5617880 0.6035778 0.6399199 0.6922937 0.7692872 0.8329815 0.8834142 0.9103056 0.9271428 0.9798888 0.9931794 1.0106568 1.0761431 1.0916177 1.1228498 1.1399135 1.1758942 1.1984528 1.2077534 1.2449326 1.2813071 1.2862336 1.2998952 1.3300934 1.4155644 1.4818909 1.5155541 1.6275364 1.7100891 1.7191837 1.7337611 1.7650785 1.7828370 1.8184502 1.9103016 1.9321133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.16000 0.12000 1879 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851480 -3.3834187 -3.3815912 -3.3798791 -3.3765691 -3.3758059 -2.0032543 -2.0032454 -2.0032072 -2.0031680 -2.0031454 -2.0030622 -2.0023019 -2.0022866 -2.0021648 -2.0021262 -1.4580149 -0.3933055 -0.3880435 -0.3714129 -0.2655327 -0.1908918 0.2300213 0.2785245 0.3034149 0.3154480 0.3240142 0.3702302 0.3779265 0.4515922 0.4580581 0.4770101 0.4780181 0.4819935 0.5626794 0.5993065 0.6329079 0.6865742 0.7808300 0.8300430 0.8873834 0.9050907 0.9218835 0.9749811 0.9997557 1.0218419 1.0759954 1.0953998 1.1379003 1.1500022 1.1807845 1.2009341 1.2116510 1.2568257 1.2785056 1.2847608 1.3108488 1.3331845 1.4160290 1.4715514 1.4996255 1.6374603 1.7118944 1.7428148 1.7515097 1.7788007 1.7960742 1.8128041 1.8965673 1.9125109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.18000 0.12000 1880 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851833 -3.3830982 -3.3819183 -3.3798516 -3.3765365 -3.3758359 -2.0032760 -2.0032528 -2.0032082 -2.0031672 -2.0031318 -2.0030561 -2.0023077 -2.0022947 -2.0021667 -2.0021261 -1.4574613 -0.3965389 -0.3856460 -0.3743191 -0.2588519 -0.1929005 0.2286982 0.2805583 0.2910568 0.3194546 0.3267475 0.3731718 0.3764455 0.4483134 0.4559357 0.4735581 0.4748060 0.4775219 0.5632283 0.5947370 0.6274810 0.6802788 0.7925441 0.8268341 0.8835479 0.9026875 0.9170521 0.9637294 1.0017827 1.0458045 1.0791691 1.1074955 1.1447388 1.1663222 1.1902647 1.2038621 1.2158725 1.2680726 1.2743898 1.2862273 1.3222682 1.3365447 1.4153859 1.4571450 1.4836525 1.6486819 1.7076822 1.7525877 1.7618446 1.7760365 1.8149486 1.8473114 1.8863022 1.8981841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.20000 0.12000 1881 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852203 -3.3827642 -3.3822590 -3.3798228 -3.3765021 -3.3758671 -2.0032867 -2.0032548 -2.0032052 -2.0031648 -2.0031162 -2.0030409 -2.0023102 -2.0023001 -2.0021659 -2.0021233 -1.4568864 -0.3995609 -0.3830186 -0.3773148 -0.2523609 -0.1947481 0.2248666 0.2783006 0.2857167 0.3239150 0.3297491 0.3735782 0.3769292 0.4441993 0.4527951 0.4689741 0.4716972 0.4751803 0.5634808 0.5897433 0.6236434 0.6730023 0.8022616 0.8260212 0.8723009 0.9046080 0.9143112 0.9458840 1.0126011 1.0709727 1.0847664 1.1228260 1.1531820 1.1761891 1.2033971 1.2087967 1.2221542 1.2669536 1.2833602 1.2885287 1.3333990 1.3409591 1.4132304 1.4387639 1.4687552 1.6607620 1.6981231 1.7359757 1.7705259 1.7954665 1.8466629 1.8570757 1.8926974 1.9009470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.22000 0.12000 1882 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852587 -3.3826088 -3.3824221 -3.3797939 -3.3764671 -3.3758992 -2.0033022 -2.0032741 -2.0031988 -2.0031774 -2.0031020 -2.0030291 -2.0023092 -2.0023006 -2.0021632 -2.0021195 -1.4562992 -0.4021947 -0.3805766 -0.3801508 -0.2461537 -0.1963707 0.2197087 0.2663332 0.2918655 0.3287464 0.3329408 0.3710298 0.3797953 0.4395162 0.4487915 0.4636863 0.4687881 0.4743098 0.5634774 0.5841895 0.6211873 0.6642158 0.8056707 0.8325127 0.8609778 0.9024079 0.9157559 0.9287812 1.0284254 1.0906057 1.0972533 1.1358397 1.1666729 1.1820622 1.2079370 1.2166039 1.2354343 1.2633992 1.2922876 1.2959385 1.3418351 1.3481934 1.4092419 1.4187752 1.4543279 1.6706871 1.6820025 1.7308527 1.7748337 1.8155668 1.8441988 1.8743100 1.9055116 1.9339805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.12000 1883 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852976 -3.3829613 -3.3820781 -3.3797646 -3.3764318 -3.3759316 -2.0033132 -2.0032844 -2.0031951 -2.0031780 -2.0030875 -2.0030218 -2.0023174 -2.0022988 -2.0021615 -2.0021163 -1.4557093 -0.4044043 -0.3834092 -0.3777756 -0.2403210 -0.1977173 0.2142010 0.2546870 0.2986507 0.3337754 0.3363088 0.3680154 0.3826500 0.4345320 0.4442062 0.4582598 0.4661899 0.4741300 0.5632163 0.5780781 0.6195681 0.6534817 0.8046408 0.8448244 0.8522173 0.8983962 0.9049260 0.9285954 1.0468322 1.0992825 1.1210970 1.1448310 1.1830440 1.1881782 1.2102952 1.2208592 1.2472613 1.2631344 1.3000959 1.3083558 1.3478952 1.3583155 1.3979022 1.4064068 1.4398175 1.6541497 1.6895742 1.7334541 1.7762864 1.8293294 1.8361232 1.8896462 1.9365370 1.9649570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.26000 0.12000 1884 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853357 -3.3833122 -3.3817371 -3.3797361 -3.3763969 -3.3759634 -2.0033269 -2.0033144 -2.0031937 -2.0031805 -2.0030746 -2.0030251 -2.0023334 -2.0023052 -2.0021620 -2.0021146 -1.4551260 -0.4061842 -0.3863892 -0.3753336 -0.2349484 -0.1987546 0.2089852 0.2436023 0.3052993 0.3384458 0.3400416 0.3650660 0.3852634 0.4294696 0.4393602 0.4528659 0.4639979 0.4743262 0.5625337 0.5716843 0.6179528 0.6407106 0.8032884 0.8470843 0.8583986 0.8900054 0.8953465 0.9363588 1.0664299 1.1083915 1.1434013 1.1517406 1.1898040 1.2018155 1.2118996 1.2237970 1.2517174 1.2657919 1.3132896 1.3205418 1.3537596 1.3659599 1.3833319 1.4042719 1.4257606 1.6327659 1.7033808 1.7393624 1.7749922 1.8187708 1.8528534 1.9033706 1.9687645 1.9805927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.12000 1885 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853726 -3.3836541 -3.3814047 -3.3797072 -3.3763625 -3.3759947 -2.0033387 -2.0033103 -2.0031928 -2.0031793 -2.0030406 -2.0029995 -2.0023368 -2.0023055 -2.0021544 -2.0020996 -1.4545584 -0.4075457 -0.3892759 -0.3730720 -0.2301108 -0.1994673 0.2044731 0.2331961 0.3113506 0.3420553 0.3439222 0.3631757 0.3875228 0.4244979 0.4345622 0.4476265 0.4623232 0.4747487 0.5603359 0.5662446 0.6152634 0.6264069 0.8027533 0.8461917 0.8684779 0.8792373 0.8960010 0.9453633 1.0859721 1.1181861 1.1576656 1.1633439 1.1940685 1.2085220 1.2137695 1.2270057 1.2560295 1.2677364 1.3262568 1.3334049 1.3568529 1.3706316 1.3740443 1.4117866 1.4150609 1.6136915 1.7177419 1.7466491 1.7708768 1.8115888 1.8687342 1.9137715 1.9613524 1.9945324 1.9986578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.12000 1886 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854082 -3.3839826 -3.3810859 -3.3796798 -3.3763294 -3.3760249 -2.0033526 -2.0033224 -2.0031867 -2.0031786 -2.0030035 -2.0029748 -2.0023406 -2.0023056 -2.0021460 -2.0020843 -1.4540153 -0.4085141 -0.3920271 -0.3710306 -0.2258687 -0.1998591 0.2009253 0.2235596 0.3164770 0.3443690 0.3463556 0.3642401 0.3893444 0.4197437 0.4300481 0.4426600 0.4612490 0.4752923 0.5546119 0.5638929 0.6076130 0.6143934 0.8030596 0.8491237 0.8677229 0.8764205 0.9051353 0.9549535 1.1040966 1.1284275 1.1634126 1.1788970 1.1972860 1.2061475 1.2140010 1.2302979 1.2550762 1.2761298 1.3344233 1.3424916 1.3569999 1.3680785 1.3778126 1.4150787 1.4281825 1.5976356 1.7313149 1.7507903 1.7686630 1.8085188 1.8783669 1.9133301 1.9385671 1.9832279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1321.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.32000 0.12000 1887 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854416 -3.3842924 -3.3807857 -3.3796545 -3.3762985 -3.3760533 -2.0033593 -2.0033366 -2.0031849 -2.0031769 -2.0029909 -2.0029566 -2.0023455 -2.0023225 -2.0021447 -2.0020783 -1.4535050 -0.4091258 -0.3946069 -0.3692348 -0.2222649 -0.1999488 0.1984884 0.2147686 0.3204374 0.3432395 0.3488758 0.3689434 0.3906942 0.4153094 0.4259822 0.4380821 0.4608564 0.4758920 0.5472814 0.5627084 0.5920720 0.6081464 0.8038406 0.8535158 0.8675422 0.8751677 0.9200840 0.9648742 1.1189042 1.1384099 1.1684674 1.1896557 1.1962486 1.2032663 1.2119284 1.2289117 1.2545523 1.2847301 1.3301167 1.3531030 1.3547317 1.3666449 1.3905353 1.4296135 1.4495718 1.5847296 1.7360947 1.7520920 1.7763796 1.8079992 1.8660627 1.9137423 1.9170026 1.9733793 1.9979253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.12000 1888 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854726 -3.3845795 -3.3805088 -3.3796306 -3.3762702 -3.3760794 -2.0033776 -2.0033448 -2.0031835 -2.0031750 -2.0029750 -2.0029496 -2.0023503 -2.0023251 -2.0021430 -2.0020716 -1.4530354 -0.4094266 -0.3969836 -0.3676958 -0.2193211 -0.1997661 0.1972034 0.2068859 0.3230704 0.3402187 0.3514996 0.3757756 0.3916227 0.4112881 0.4224199 0.4340236 0.4612085 0.4765021 0.5395775 0.5608135 0.5761493 0.6017130 0.8044185 0.8574885 0.8697597 0.8792487 0.9366896 0.9749762 1.1270727 1.1475746 1.1729280 1.1878096 1.1990512 1.2037228 1.2087516 1.2229674 1.2581253 1.2871308 1.3170409 1.3563765 1.3608896 1.3741121 1.4101529 1.4502151 1.4747178 1.5749861 1.7257989 1.7615320 1.7884222 1.8087118 1.8386911 1.8929009 1.9167084 1.9647095 1.9899232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.12000 1889 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855004 -3.3848373 -3.3802607 -3.3796092 -3.3762440 -3.3761029 -2.0033824 -2.0033510 -2.0031758 -2.0031738 -2.0029707 -2.0029418 -2.0023811 -2.0023634 -2.0021525 -2.0020963 -1.4526133 -0.4094696 -0.3991317 -0.3664130 -0.2170334 -0.1993522 0.1970002 0.1999715 0.3243187 0.3368142 0.3538621 0.3835724 0.3922616 0.4077779 0.4193303 0.4306606 0.4623385 0.4770831 0.5318024 0.5528404 0.5662700 0.5948570 0.8042204 0.8638294 0.8680193 0.8928217 0.9531147 0.9852713 1.1242744 1.1557062 1.1758588 1.1843325 1.2001258 1.2042101 1.2061903 1.2186086 1.2615307 1.2806236 1.3065820 1.3530064 1.3718213 1.3935224 1.4317947 1.4715987 1.5028871 1.5683660 1.7119790 1.7680954 1.7933110 1.8098085 1.8174274 1.8720424 1.9061518 1.9599040 1.9797794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.12000 1890 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855246 -3.3850636 -3.3800427 -3.3795903 -3.3762212 -3.3761234 -2.0033920 -2.0033496 -2.0031730 -2.0031703 -2.0029614 -2.0029291 -2.0023834 -2.0023644 -2.0021362 -2.0020943 -1.4522452 -0.4093101 -0.4010325 -0.3653758 -0.2153620 -0.1987645 0.1940101 0.1977737 0.3242936 0.3335854 0.3558837 0.3912963 0.3929700 0.4050463 0.4166531 0.4282683 0.4642506 0.4776038 0.5240954 0.5375466 0.5640424 0.5881628 0.8032625 0.8655514 0.8741278 0.9100754 0.9675603 0.9962586 1.1115839 1.1633381 1.1760703 1.1829494 1.1936711 1.2044034 1.2083976 1.2178609 1.2618485 1.2667279 1.3037224 1.3504202 1.3881589 1.4144714 1.4543551 1.4913452 1.5332625 1.5649658 1.6973971 1.7572200 1.7841674 1.8025334 1.8266209 1.8576179 1.8892979 1.9491717 1.9750416 1.9996077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.12000 1891 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855453 -3.3852536 -3.3798605 -3.3795743 -3.3762026 -3.3761411 -2.0034179 -2.0033550 -2.0031806 -2.0031739 -2.0029466 -2.0029242 -2.0023898 -2.0023746 -2.0021369 -2.0020931 -1.4519365 -0.4090025 -0.4026759 -0.3645673 -0.2142285 -0.1980844 0.1891264 0.1991677 0.3233492 0.3307100 0.3575352 0.3929737 0.3976803 0.4044327 0.4144021 0.4275025 0.4668985 0.4780231 0.5164369 0.5214963 0.5632859 0.5821804 0.8019365 0.8636188 0.8871384 0.9293614 0.9774431 1.0090399 1.0944395 1.1672860 1.1714437 1.1798745 1.1893143 1.2058146 1.2113767 1.2183529 1.2489339 1.2616607 1.3049317 1.3490785 1.4076549 1.4349108 1.4769722 1.5075145 1.5636166 1.5661332 1.6831831 1.7276806 1.7815552 1.7929036 1.8260150 1.8590289 1.8742548 1.9394588 1.9743730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.12000 1892 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855614 -3.3854045 -3.3797162 -3.3795616 -3.3761875 -3.3761549 -2.0034288 -2.0033586 -2.0031870 -2.0031724 -2.0029186 -2.0029159 -2.0024109 -2.0023851 -2.0021417 -2.0020832 -1.4516915 -0.4085924 -0.4040628 -0.3639669 -0.2135225 -0.1974108 0.1852963 0.2008869 0.3220346 0.3281889 0.3588064 0.3933826 0.3981501 0.4076126 0.4129160 0.4298607 0.4701835 0.4782740 0.5049762 0.5100894 0.5628801 0.5773007 0.8006225 0.8620301 0.9022440 0.9495982 0.9811144 1.0235734 1.0763440 1.1567024 1.1698822 1.1791257 1.1893931 1.2081590 1.2135646 1.2186687 1.2336140 1.2597554 1.3073654 1.3484172 1.4287740 1.4532155 1.4989279 1.5190309 1.5673264 1.5967265 1.6710263 1.6958904 1.7730312 1.7834023 1.8183939 1.8416449 1.8884129 1.9390864 1.9739089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.12000 1893 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855733 -3.3855131 -3.3796094 -3.3795515 -3.3761763 -3.3761645 -2.0034081 -2.0033640 -2.0031768 -2.0031698 -2.0029003 -2.0028860 -2.0024102 -2.0023656 -2.0021338 -2.0020697 -1.4515140 -0.4081093 -0.4052062 -0.3635548 -0.2131244 -0.1968442 0.1825473 0.2025289 0.3208600 0.3260795 0.3597048 0.3937314 0.3971404 0.4086881 0.4128679 0.4366225 0.4738688 0.4780376 0.4905138 0.5035023 0.5626341 0.5737468 0.7995630 0.8608707 0.9184586 0.9673932 0.9811104 1.0371065 1.0594713 1.1433014 1.1653859 1.1835618 1.1904799 1.2089209 1.2149933 1.2174840 1.2238453 1.2583611 1.3096329 1.3482521 1.4491361 1.4679953 1.5175040 1.5277623 1.5709275 1.6263309 1.6608896 1.6677135 1.7600753 1.7762412 1.8135698 1.8159684 1.9121769 1.9460209 1.9729908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.12000 1894 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855803 -3.3855796 -3.3795461 -3.3795453 -3.3761710 -3.3761692 -2.0034275 -2.0033572 -2.0031849 -2.0031664 -2.0028977 -2.0028789 -2.0024083 -2.0023599 -2.0021246 -2.0020692 -1.4514065 -0.4075640 -0.4061323 -0.3633149 -0.2129316 -0.1964683 0.1808915 0.2037070 0.3201153 0.3246042 0.3602347 0.3939779 0.3963877 0.4081921 0.4131326 0.4463852 0.4733790 0.4774147 0.4813407 0.4983676 0.5624955 0.5715967 0.7988862 0.8601668 0.9345440 0.9656579 0.9946061 1.0355638 1.0552520 1.1317405 1.1626761 1.1873351 1.1910457 1.2034473 1.2152135 1.2170133 1.2218661 1.2575587 1.3111224 1.3482160 1.4648689 1.4777681 1.5258040 1.5374963 1.5766011 1.6363455 1.6498037 1.6626533 1.7503704 1.7704251 1.7921654 1.8117956 1.9352404 1.9549302 1.9705401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.12000 1895 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856018 -3.3855825 -3.3795441 -3.3795240 -3.3761730 -3.3761672 -2.0034336 -2.0033579 -2.0031828 -2.0031667 -2.0028818 -2.0028739 -2.0024043 -2.0023598 -2.0021199 -2.0020720 -1.4513705 -0.4070557 -0.4067645 -0.3632362 -0.2128752 -0.1963367 0.1803387 0.2041354 0.3198728 0.3240620 0.3604105 0.3940683 0.3961236 0.4079229 0.4131810 0.4540191 0.4655718 0.4790390 0.4803419 0.4961628 0.5624517 0.5708797 0.7986548 0.8599301 0.9453466 0.9577381 1.0079423 1.0240518 1.0590488 1.1268242 1.1620043 1.1888100 1.1919089 1.1995388 1.2154112 1.2171729 1.2216080 1.2573424 1.3116531 1.3482216 1.4709801 1.4813387 1.5279919 1.5405311 1.5833767 1.6220961 1.6591905 1.6627334 1.7476765 1.7683860 1.7811883 1.8112591 1.9478097 1.9620855 1.9644253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.347 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.12000 1896 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849765 -3.3849746 -3.3800136 -3.3800114 -3.3767302 -3.3756586 -2.0032502 -2.0031741 -2.0031624 -2.0031620 -2.0031449 -2.0031068 -2.0022682 -2.0022498 -2.0021820 -2.0021194 -1.4607221 -0.4022445 -0.3601540 -0.3576294 -0.3111113 -0.1781659 0.1990501 0.2976241 0.3101712 0.3111310 0.3523021 0.3765681 0.3779314 0.4550181 0.4575948 0.4962652 0.5154499 0.5156420 0.5433791 0.6205117 0.7059249 0.7224025 0.7233035 0.8015188 0.8542388 0.8836154 0.9056634 0.9599756 0.9671329 0.9789487 1.1098136 1.1323978 1.1391944 1.1610139 1.1784300 1.1920370 1.1951596 1.1994671 1.2406752 1.2449252 1.2919552 1.4003483 1.4053101 1.4757379 1.5524276 1.5650241 1.5804037 1.5954593 1.6030144 1.6553756 1.8563441 1.9230391 1.9943345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1020.378 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.804 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.98000 0.12000 1897 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849728 -3.3800145 -3.3799898 -3.3767324 -3.3756555 -2.0032170 -2.0031610 -2.0031608 -2.0031361 -2.0031237 -2.0030875 -2.0022724 -2.0022332 -2.0021741 -2.0020792 -1.4607600 -0.4024388 -0.3587116 -0.3579521 -0.3121906 -0.1779559 0.1983906 0.2974907 0.3104948 0.3113383 0.3519675 0.3771418 0.3784480 0.4548580 0.4576187 0.4965614 0.5161337 0.5171851 0.5420841 0.6207594 0.7070434 0.7221396 0.7256434 0.7977645 0.8543206 0.8818987 0.9067970 0.9594186 0.9643299 0.9788026 1.1148184 1.1295199 1.1375652 1.1634995 1.1866782 1.1908642 1.1954552 1.1989619 1.2387666 1.2418334 1.2910864 1.4026890 1.4121652 1.4704913 1.5489756 1.5644577 1.5800840 1.5922208 1.5987905 1.6544241 1.8596552 1.9274919 1.9953198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.08000 0.14000 1898 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850151 -3.3843677 -3.3806276 -3.3799866 -3.3766637 -3.3757183 -2.0032269 -2.0032121 -2.0031629 -2.0031584 -2.0031403 -2.0030746 -2.0023059 -2.0022687 -2.0021628 -2.0021164 -1.4596208 -0.3969335 -0.3794949 -0.3615568 -0.2879533 -0.1842941 0.2171498 0.2900638 0.3056356 0.3150187 0.3455098 0.3607157 0.3784799 0.4560673 0.4592120 0.4882578 0.4920660 0.4996133 0.5592913 0.6100221 0.6668972 0.7027530 0.7421069 0.8361546 0.8653434 0.9055537 0.9448105 0.9479615 0.9775783 1.0292762 1.0696854 1.0855927 1.1291855 1.1449335 1.1611646 1.1855398 1.1999767 1.2232416 1.2710267 1.2777318 1.3005889 1.3309631 1.4038092 1.4983986 1.5533994 1.6075088 1.6386575 1.6774419 1.6944204 1.7036956 1.7822463 1.8874887 1.9436882 1.9624453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.10000 0.14000 1899 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850409 -3.3841308 -3.3808679 -3.3799664 -3.3766394 -3.3757407 -2.0032284 -2.0032166 -2.0031760 -2.0031580 -2.0031480 -2.0030662 -2.0023138 -2.0022837 -2.0021666 -2.0021263 -1.4592135 -0.3949535 -0.3838852 -0.3636398 -0.2815025 -0.1862365 0.2225374 0.2851230 0.3077139 0.3167767 0.3346616 0.3633953 0.3785689 0.4553802 0.4597657 0.4854467 0.4868848 0.4947593 0.5613896 0.6061734 0.6570521 0.6980942 0.7512568 0.8370801 0.8712770 0.9102072 0.9396158 0.9660816 0.9802132 1.0232690 1.0698232 1.0915040 1.1130793 1.1428258 1.1631304 1.1918930 1.2048638 1.2309327 1.2770387 1.2847638 1.2953818 1.3289692 1.4063400 1.4944293 1.5432107 1.6155973 1.6649360 1.7045499 1.7101488 1.7222449 1.7755764 1.8629489 1.9262629 1.9595786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.12000 0.14000 1900 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850711 -3.3838662 -3.3811370 -3.3799436 -3.3766121 -3.3757662 -2.0032368 -2.0032257 -2.0031927 -2.0031542 -2.0031521 -2.0030682 -2.0023212 -2.0022767 -2.0021621 -2.0021251 -1.4587561 -0.3930262 -0.3877991 -0.3660090 -0.2748684 -0.1882934 0.2272973 0.2808030 0.3103589 0.3179412 0.3239733 0.3662737 0.3782933 0.4541917 0.4598162 0.4821673 0.4824060 0.4896971 0.5629136 0.6020918 0.6481006 0.6929809 0.7614885 0.8366448 0.8769039 0.9118555 0.9338722 0.9794801 0.9866329 1.0159772 1.0700094 1.0935919 1.1134231 1.1437664 1.1666121 1.1960850 1.2100011 1.2406800 1.2799921 1.2886894 1.2945148 1.3306013 1.4085624 1.4878083 1.5298586 1.6237758 1.6942109 1.7116698 1.7288276 1.7522134 1.7784808 1.8345467 1.9100981 1.9440654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.14000 0.14000 1901 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851030 -3.3835746 -3.3814327 -3.3799193 -3.3765821 -3.3757934 -2.0032475 -2.0032420 -2.0031816 -2.0031596 -2.0031450 -2.0030569 -2.0023195 -2.0022783 -2.0021654 -2.0021171 -1.4582561 -0.3933861 -0.3889650 -0.3686100 -0.2681700 -0.1903842 0.2302723 0.2783677 0.3094037 0.3139499 0.3224014 0.3692704 0.3775638 0.4522805 0.4590941 0.4780722 0.4792143 0.4846611 0.5639430 0.5979446 0.6402383 0.6875134 0.7724550 0.8348828 0.8821412 0.9078413 0.9293252 0.9765289 0.9998563 1.0191519 1.0683340 1.0915362 1.1316197 1.1465850 1.1725471 1.1995748 1.2149732 1.2515706 1.2799991 1.2847848 1.3044435 1.3335688 1.4104649 1.4783844 1.5140106 1.6328157 1.7072827 1.7283779 1.7461609 1.7807484 1.7941899 1.8067354 1.8959310 1.9246903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.16000 0.14000 1902 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851379 -3.3832632 -3.3817503 -3.3798926 -3.3765505 -3.3758231 -2.0032703 -2.0032477 -2.0032007 -2.0031623 -2.0031387 -2.0030577 -2.0023025 -2.0022883 -2.0021655 -2.0021270 -1.4577218 -0.3965319 -0.3868762 -0.3713893 -0.2615108 -0.1924300 0.2303635 0.2789018 0.2975424 0.3174499 0.3248404 0.3722589 0.3763784 0.4494596 0.4573921 0.4744887 0.4759828 0.4800617 0.5645385 0.5937806 0.6336097 0.6816138 0.7835413 0.8324145 0.8846392 0.9010613 0.9252335 0.9706633 0.9994477 1.0390224 1.0687945 1.1005112 1.1456809 1.1528075 1.1826336 1.2024892 1.2197577 1.2626762 1.2757674 1.2851961 1.3149479 1.3372612 1.4114846 1.4654549 1.4970082 1.6426348 1.7055209 1.7526255 1.7610556 1.7795378 1.8020813 1.8285119 1.8852867 1.9077398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.18000 0.14000 1903 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851739 -3.3829350 -3.3820847 -3.3798645 -3.3765168 -3.3758538 -2.0032814 -2.0032508 -2.0032015 -2.0031615 -2.0031231 -2.0030439 -2.0023050 -2.0022946 -2.0021653 -2.0021240 -1.4571618 -0.3997009 -0.3843096 -0.3742941 -0.2549882 -0.1943534 0.2275461 0.2815166 0.2863258 0.3215674 0.3277255 0.3737050 0.3761985 0.4457407 0.4546451 0.4706841 0.4728098 0.4767226 0.5647790 0.5894716 0.6283619 0.6749867 0.7934469 0.8309689 0.8778446 0.9011662 0.9211007 0.9567649 1.0049581 1.0629390 1.0729914 1.1160027 1.1528404 1.1617389 1.1970967 1.2059042 1.2260351 1.2670983 1.2783190 1.2870394 1.3255859 1.3417105 1.4115470 1.4487775 1.4803779 1.6532978 1.7016557 1.7458248 1.7680793 1.7911295 1.8261884 1.8545589 1.8833672 1.8998948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 807.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.20000 0.14000 1904 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852123 -3.3825967 -3.3824306 -3.3798357 -3.3764819 -3.3758859 -2.0032972 -2.0032812 -2.0032048 -2.0031660 -2.0031084 -2.0030388 -2.0023155 -2.0023064 -2.0021682 -2.0021218 -1.4565853 -0.4025225 -0.3816743 -0.3772674 -0.2486965 -0.1960867 0.2228604 0.2725033 0.2889369 0.3260665 0.3308700 0.3716568 0.3789404 0.4413225 0.4509482 0.4661079 0.4697961 0.4750220 0.5647032 0.5847578 0.6245443 0.6671395 0.7997609 0.8336138 0.8667526 0.9042553 0.9184022 0.9389087 1.0178377 1.0787161 1.0880430 1.1330436 1.1609437 1.1687333 1.2061792 1.2124180 1.2360771 1.2636149 1.2887336 1.2900506 1.3354970 1.3475342 1.4101884 1.4296132 1.4644363 1.6638344 1.6914889 1.7321646 1.7757489 1.8089506 1.8471273 1.8587275 1.8977721 1.9157956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.22000 0.14000 1905 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852505 -3.3827826 -3.3822526 -3.3798066 -3.3764468 -3.3759179 -2.0033089 -2.0032925 -2.0031932 -2.0031774 -2.0030950 -2.0030298 -2.0023211 -2.0023049 -2.0021658 -2.0021191 -1.4560014 -0.4049293 -0.3803747 -0.3789663 -0.2427268 -0.1975736 0.2174298 0.2608528 0.2954651 0.3307910 0.3342650 0.3688986 0.3818641 0.4364869 0.4465537 0.4610927 0.4670507 0.4743736 0.5643389 0.5794510 0.6219372 0.6575726 0.8015954 0.8418736 0.8568330 0.9039221 0.9133563 0.9286476 1.0345853 1.0867201 1.1120568 1.1463052 1.1719637 1.1767359 1.2091222 1.2190076 1.2472167 1.2626338 1.2948707 1.3005031 1.3440629 1.3554140 1.4055160 1.4127057 1.4489175 1.6653600 1.6824982 1.7303288 1.7792872 1.8246696 1.8389688 1.8778769 1.9213360 1.9450619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.24000 0.14000 1906 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852893 -3.3831347 -3.3819094 -3.3797772 -3.3764116 -3.3759502 -2.0033199 -2.0033030 -2.0031934 -2.0031781 -2.0030789 -2.0030215 -2.0023286 -2.0023049 -2.0021626 -2.0021160 -1.4554195 -0.4069025 -0.3833133 -0.3765142 -0.2371651 -0.1987739 0.2120297 0.2496028 0.3022209 0.3353565 0.3380234 0.3659742 0.3845979 0.4314808 0.4417757 0.4559358 0.4646801 0.4743006 0.5635581 0.5736492 0.6199230 0.6460095 0.8015796 0.8495793 0.8533459 0.8987190 0.9016746 0.9338032 1.0532966 1.0958008 1.1348450 1.1548493 1.1780208 1.1926448 1.2109405 1.2226988 1.2502387 1.2668866 1.3050468 1.3115428 1.3505971 1.3648446 1.3919787 1.4083709 1.4341336 1.6466074 1.6917672 1.7345999 1.7797241 1.8243023 1.8437536 1.8947181 1.9513503 1.9695463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.26000 0.14000 1907 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853267 -3.3834812 -3.3815720 -3.3797481 -3.3763768 -3.3759819 -2.0033270 -2.0033079 -2.0031898 -2.0031754 -2.0030446 -2.0029973 -2.0023315 -2.0023032 -2.0021536 -2.0021016 -1.4548487 -0.4084434 -0.3862417 -0.3741725 -0.2320888 -0.1996656 0.2071591 0.2389557 0.3085939 0.3392331 0.3420965 0.3635297 0.3870114 0.4265003 0.4369261 0.4508030 0.4627905 0.4745542 0.5616752 0.5681673 0.6175667 0.6326662 0.8017653 0.8462705 0.8639121 0.8860905 0.9003340 0.9426986 1.0726938 1.1058830 1.1552065 1.1613505 1.1828670 1.2052205 1.2129474 1.2246640 1.2532941 1.2683123 1.3161454 1.3245521 1.3533432 1.3749575 1.3808306 1.4114471 1.4222095 1.6267059 1.7036205 1.7414388 1.7770072 1.8171948 1.8574473 1.9081097 1.9658741 1.9845121 1.9941894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.28000 0.14000 1908 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838184 -3.3812457 -3.3797210 -3.3763436 -3.3760127 -2.0033504 -2.0033292 -2.0031941 -2.0031781 -2.0030214 -2.0029810 -2.0023422 -2.0023205 -2.0021526 -2.0020921 -1.4542979 -0.4095685 -0.3890729 -0.3720330 -0.2275632 -0.2002452 0.2031357 0.2290237 0.3141942 0.3422471 0.3453019 0.3629719 0.3889968 0.4216910 0.4322652 0.4458325 0.4614684 0.4749913 0.5568749 0.5649566 0.6129188 0.6191685 0.8026086 0.8469285 0.8676893 0.8801296 0.9038193 0.9528143 1.0913630 1.1167589 1.1662195 1.1724372 1.1871852 1.2059550 1.2140049 1.2272328 1.2595136 1.2682645 1.3244553 1.3350720 1.3550956 1.3724188 1.3843576 1.4179493 1.4235074 1.6090510 1.7152999 1.7480780 1.7725461 1.8135819 1.8681783 1.9108282 1.9495867 1.9818853 1.9958275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 829.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.30000 0.14000 1909 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853972 -3.3841375 -3.3809355 -3.3796941 -3.3763111 -3.3760419 -2.0033562 -2.0033273 -2.0031842 -2.0031767 -2.0029976 -2.0029620 -2.0023427 -2.0023174 -2.0021459 -2.0020814 -1.4537756 -0.4103049 -0.3917683 -0.3701291 -0.2236385 -0.2005238 0.2001532 0.2198935 0.3187410 0.3432256 0.3473018 0.3658797 0.3905071 0.4171743 0.4279958 0.4411800 0.4608080 0.4755330 0.5499831 0.5632203 0.6001513 0.6116193 0.8039329 0.8505825 0.8657833 0.8794284 0.9139821 0.9636346 1.1079604 1.1279455 1.1710754 1.1848213 1.1912624 1.2006070 1.2124807 1.2279448 1.2598126 1.2757587 1.3283957 1.3415626 1.3519217 1.3741470 1.3915576 1.4279652 1.4421603 1.5944420 1.7249863 1.7496329 1.7737181 1.8126768 1.8649321 1.9086491 1.9295777 1.9699730 1.9977099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.14000 1910 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854299 -3.3844369 -3.3806465 -3.3796691 -3.3762815 -3.3760693 -2.0033741 -2.0033418 -2.0031843 -2.0031763 -2.0029852 -2.0029554 -2.0023488 -2.0023241 -2.0021443 -2.0020753 -1.4532898 -0.4106901 -0.3942976 -0.3684790 -0.2203504 -0.2005226 0.1982971 0.2116348 0.3220269 0.3412809 0.3496960 0.3715866 0.3915433 0.4130511 0.4242210 0.4369639 0.4608726 0.4761098 0.5424745 0.5610518 0.5849435 0.6054754 0.8052871 0.8541399 0.8684171 0.8797217 0.9277025 0.9748651 1.1204440 1.1381141 1.1749043 1.1866550 1.1953499 1.1986710 1.2093612 1.2238605 1.2600769 1.2824579 1.3198240 1.3513724 1.3527538 1.3760064 1.4063956 1.4463910 1.4655621 1.5830865 1.7259724 1.7504205 1.7822355 1.8118009 1.8445348 1.9081859 1.9104640 1.9596670 1.9957759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.14000 1911 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854595 -3.3847090 -3.3803838 -3.3796464 -3.3762539 -3.3760942 -2.0033786 -2.0033494 -2.0031771 -2.0031743 -2.0029741 -2.0029511 -2.0023769 -2.0023433 -2.0021517 -2.0020922 -1.4528478 -0.4107692 -0.3966361 -0.3670870 -0.2177167 -0.2002676 0.1975494 0.2043101 0.3239255 0.3382558 0.3521022 0.3786493 0.3922112 0.4094305 0.4209514 0.4333599 0.4616966 0.4766765 0.5347850 0.5556591 0.5726995 0.5987171 0.8060251 0.8583156 0.8707392 0.8871867 0.9422727 0.9862930 1.1248737 1.1462982 1.1771896 1.1823635 1.1988297 1.2013582 1.2059186 1.2181915 1.2610483 1.2838249 1.3060478 1.3583860 1.3622043 1.3823163 1.4266214 1.4665830 1.4927057 1.5751479 1.7164018 1.7562725 1.7895377 1.8053666 1.8280206 1.8873718 1.9029716 1.9574748 1.9916227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.14000 1912 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854855 -3.3849519 -3.3801500 -3.3796252 -3.3762294 -3.3761162 -2.0033897 -2.0033437 -2.0031746 -2.0031707 -2.0029652 -2.0029408 -2.0023812 -2.0023507 -2.0021359 -2.0020961 -1.4524562 -0.4105909 -0.3987666 -0.3659465 -0.2157286 -0.1997950 0.1974751 0.1982875 0.3244472 0.3351663 0.3542438 0.3861165 0.3926733 0.4065295 0.4181325 0.4305863 0.4632857 0.4771955 0.5270832 0.5436368 0.5673239 0.5917875 0.8057999 0.8656403 0.8697848 0.9021944 0.9561646 0.9977079 1.1174838 1.1543855 1.1764099 1.1821557 1.1966210 1.2034111 1.2052571 1.2150131 1.2604404 1.2752975 1.3000836 1.3598959 1.3749679 1.3987349 1.4485314 1.4856426 1.5225522 1.5707465 1.7032116 1.7553946 1.7796626 1.8033379 1.8270534 1.8694380 1.8892991 1.9571261 1.9799952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.14000 1913 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855077 -3.3851602 -3.3799491 -3.3796076 -3.3762089 -3.3761353 -2.0034081 -2.0033489 -2.0031748 -2.0031719 -2.0029486 -2.0029243 -2.0023841 -2.0023528 -2.0021314 -2.0020930 -1.4521207 -0.4102047 -0.4006802 -0.3650423 -0.2143360 -0.1991658 0.1925429 0.1989201 0.3238433 0.3323511 0.3560481 0.3922490 0.3935743 0.4049616 0.4157171 0.4290792 0.4656106 0.4776095 0.5193951 0.5287286 0.5654643 0.5852928 0.8048500 0.8675574 0.8771513 0.9204138 0.9678846 1.0089858 1.1030045 1.1621679 1.1701530 1.1815800 1.1930604 1.2043317 1.2070252 1.2152916 1.2566380 1.2615785 1.3017080 1.3588600 1.3925221 1.4182067 1.4703543 1.5017737 1.5539642 1.5701291 1.6892536 1.7334963 1.7762299 1.7997736 1.8273367 1.8602853 1.8782998 1.9489437 1.9725238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1071.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.40000 0.14000 1914 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855260 -3.3853310 -3.3797865 -3.3795933 -3.3761919 -3.3761513 -2.0034346 -2.0033529 -2.0031871 -2.0031726 -2.0029198 -2.0029194 -2.0023913 -2.0023853 -2.0021352 -2.0020852 -1.4518463 -0.4096555 -0.4023770 -0.3643543 -0.2134434 -0.1984721 0.1882386 0.2004481 0.3226308 0.3298302 0.3574883 0.3931275 0.3963085 0.4062091 0.4138152 0.4297755 0.4685834 0.4778442 0.5106673 0.5149374 0.5645782 0.5797237 0.8036321 0.8660096 0.8907734 0.9400424 0.9756769 1.0200243 1.0867833 1.1583166 1.1695830 1.1772835 1.1916625 1.2058241 1.2094656 1.2161275 1.2428210 1.2572582 1.3048573 1.3578867 1.4126251 1.4374007 1.4907012 1.5138639 1.5721402 1.5866148 1.6761286 1.7048390 1.7722166 1.7924741 1.8195300 1.8503883 1.8831438 1.9404418 1.9713414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.14000 1915 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855402 -3.3854612 -3.3796599 -3.3795823 -3.3761786 -3.3761629 -2.0034176 -2.0033558 -2.0031783 -2.0031703 -2.0029128 -2.0029072 -2.0024014 -2.0023716 -2.0021335 -2.0020792 -1.4516370 -0.4089782 -0.4038666 -0.3638615 -0.2129256 -0.1978246 0.1849884 0.2021036 0.3213823 0.3275908 0.3585595 0.3934592 0.3962754 0.4083493 0.4128958 0.4340628 0.4720545 0.4776500 0.4977129 0.5067072 0.5640727 0.5753977 0.8025018 0.8647334 0.9061517 0.9584332 0.9793146 1.0301297 1.0714086 1.1461389 1.1686142 1.1787094 1.1916488 1.2073720 1.2116831 1.2168318 1.2294929 1.2554017 1.3077722 1.3572843 1.4334863 1.4545123 1.5074403 1.5226342 1.5771447 1.6173994 1.6647051 1.6777477 1.7627602 1.7854357 1.8124724 1.8296831 1.9013895 1.9405790 1.9711466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.14000 1916 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855499 -3.3855490 -3.3795748 -3.3795743 -3.3761711 -3.3761701 -2.0034255 -2.0033589 -2.0031843 -2.0031715 -2.0029010 -2.0028882 -2.0023993 -2.0023597 -2.0021330 -2.0020711 -1.4514957 -0.4081937 -0.4051674 -0.3635450 -0.2126598 -0.1973278 0.1828124 0.2034939 0.3204778 0.3257915 0.3592687 0.3937134 0.3956368 0.4085062 0.4130119 0.4419915 0.4748358 0.4762712 0.4861932 0.5007651 0.5637790 0.5724733 0.8016635 0.8638493 0.9221926 0.9640775 0.9888416 1.0357676 1.0594926 1.1350306 1.1654263 1.1837363 1.1914804 1.2048364 1.2134898 1.2168963 1.2214874 1.2542859 1.3098618 1.3570089 1.4521736 1.4675457 1.5174435 1.5296198 1.5838264 1.6436238 1.6462041 1.6650677 1.7538834 1.7786191 1.8049331 1.8095011 1.9225188 1.9467421 1.9706715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.14000 1917 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855933 -3.3855543 -3.3795710 -3.3795318 -3.3761753 -3.3761658 -2.0034243 -2.0033718 -2.0031840 -2.0031770 -2.0028981 -2.0028774 -2.0023995 -2.0023579 -2.0021438 -2.0020707 -1.4514246 -0.4073063 -0.4063051 -0.3633905 -0.2125521 -0.1970588 0.1817211 0.2042869 0.3200446 0.3247471 0.3596188 0.3938541 0.3952303 0.4081467 0.4131606 0.4513154 0.4675391 0.4785476 0.4820481 0.4969054 0.5636422 0.5710009 0.8012229 0.8633974 0.9369033 0.9560909 1.0050092 1.0297108 1.0565731 1.1281635 1.1643372 1.1872291 1.1914287 1.1997247 1.2146949 1.2168781 1.2191693 1.2535996 1.3109433 1.3568888 1.4643391 1.4743654 1.5213260 1.5329732 1.5936598 1.6249383 1.6603874 1.6636573 1.7517929 1.7744145 1.7849144 1.8083860 1.9395934 1.9533437 1.9678146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.215 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.14000 1918 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849533 -3.3849498 -3.3800399 -3.3800361 -3.3767246 -3.3756639 -2.0032609 -2.0031909 -2.0031619 -2.0031576 -2.0031489 -2.0030728 -2.0022796 -2.0022490 -2.0021724 -2.0021337 -1.4606277 -0.4020607 -0.3628526 -0.3574927 -0.3080317 -0.1790655 0.2011063 0.2975713 0.3089936 0.3109771 0.3531163 0.3744736 0.3775272 0.4555941 0.4574481 0.4955642 0.5131056 0.5132336 0.5462227 0.6200575 0.7000286 0.7207118 0.7210864 0.8099313 0.8541661 0.8875948 0.9071862 0.9593220 0.9744731 0.9801029 1.1004624 1.1325947 1.1421972 1.1555621 1.1672676 1.1907880 1.1940299 1.2040253 1.2450638 1.2519015 1.2949839 1.3911419 1.3997664 1.4814872 1.5635510 1.5663669 1.5847244 1.6002773 1.6150498 1.6599252 1.8429270 1.9185237 1.9847618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.272 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.14000 1919 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849944 -3.3849468 -3.3800417 -3.3799935 -3.3767291 -3.3756594 -2.0032437 -2.0031753 -2.0031610 -2.0031599 -2.0031470 -2.0030862 -2.0022576 -2.0022484 -2.0021775 -2.0021118 -1.4607027 -0.4024489 -0.3603273 -0.3579856 -0.3099890 -0.1786522 0.1998098 0.2973858 0.3095843 0.3113211 0.3524546 0.3756997 0.3784700 0.4553129 0.4574685 0.4961315 0.5142762 0.5161410 0.5438594 0.6208199 0.7015773 0.7196633 0.7255079 0.8036776 0.8547662 0.8849057 0.9074512 0.9589206 0.9686652 0.9803546 1.1077769 1.1279796 1.1409768 1.1580606 1.1797398 1.1902133 1.1941510 1.2022668 1.2421841 1.2472307 1.2934205 1.3943228 1.4116330 1.4729418 1.5553901 1.5659404 1.5835442 1.5943896 1.6074554 1.6574515 1.8495654 1.9240034 1.9876246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.08000 0.16000 1920 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849900 -3.3842573 -3.3807402 -3.3800148 -3.3766482 -3.3757326 -2.0032309 -2.0032107 -2.0031675 -2.0031607 -2.0031447 -2.0030735 -2.0023085 -2.0022722 -2.0021645 -2.0021147 -1.4593739 -0.3960225 -0.3835539 -0.3612467 -0.2834805 -0.1859747 0.2211642 0.2867358 0.3070328 0.3151816 0.3400750 0.3627239 0.3772611 0.4551513 0.4601771 0.4863459 0.4887756 0.4961569 0.5627317 0.6046486 0.6660553 0.6981391 0.7438342 0.8386470 0.8653465 0.9093912 0.9465469 0.9628190 0.9763345 1.0280573 1.0637013 1.0879081 1.1225792 1.1463288 1.1552990 1.1872109 1.2049395 1.2303985 1.2739676 1.2818579 1.2986349 1.3316731 1.3968792 1.4997636 1.5582399 1.6117287 1.6519628 1.6941125 1.7008819 1.7165984 1.7761351 1.8739178 1.9280992 1.9597487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 814.665 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.10000 0.16000 1921 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850185 -3.3840064 -3.3809957 -3.3799931 -3.3766222 -3.3757568 -2.0032353 -2.0032172 -2.0031797 -2.0031563 -2.0031475 -2.0030818 -2.0023280 -2.0022756 -2.0021702 -2.0021149 -1.4589464 -0.3941572 -0.3876222 -0.3633302 -0.2770609 -0.1879689 0.2262496 0.2821070 0.3092753 0.3168913 0.3291717 0.3655402 0.3771755 0.4541692 0.4604668 0.4833929 0.4838000 0.4915069 0.5645537 0.6003161 0.6569910 0.6931876 0.7537847 0.8396166 0.8702394 0.9121806 0.9414301 0.9779831 0.9814953 1.0210278 1.0639718 1.0958139 1.1085406 1.1478269 1.1579142 1.1921869 1.2116536 1.2381270 1.2781946 1.2882842 1.2933111 1.3318715 1.3998277 1.4940929 1.5456060 1.6202439 1.6782315 1.7061809 1.7221267 1.7390208 1.7773908 1.8490320 1.9101317 1.9531003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.12000 0.16000 1922 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850494 -3.3837273 -3.3812786 -3.3799696 -3.3765938 -3.3757834 -2.0032461 -2.0032431 -2.0031929 -2.0031660 -2.0031506 -2.0030808 -2.0023265 -2.0022673 -2.0021757 -2.0021180 -1.4584731 -0.3938758 -0.3896571 -0.3657003 -0.2705008 -0.1900377 0.2301340 0.2787099 0.3117349 0.3153999 0.3215284 0.3685155 0.3767109 0.4525873 0.4600901 0.4793442 0.4802455 0.4867991 0.5657712 0.5961086 0.6485310 0.6879408 0.7644205 0.8393752 0.8752212 0.9100838 0.9372640 0.9770410 0.9971984 1.0202151 1.0630221 1.0902835 1.1198099 1.1501791 1.1638337 1.1961345 1.2178088 1.2474809 1.2799152 1.2858231 1.2987210 1.3345338 1.4027154 1.4855192 1.5298314 1.6285716 1.7002539 1.7143344 1.7414065 1.7712227 1.7847286 1.8223142 1.8949755 1.9366090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.14000 0.16000 1923 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850823 -3.3834249 -3.3815851 -3.3799432 -3.3765625 -3.3758114 -2.0032526 -2.0032445 -2.0031798 -2.0031608 -2.0031398 -2.0030524 -2.0022930 -2.0022737 -2.0021600 -2.0021136 -1.4579618 -0.3968056 -0.3880110 -0.3682968 -0.2639160 -0.1921015 0.2315762 0.2778128 0.3038240 0.3157183 0.3229698 0.3715228 0.3758401 0.4501959 0.4587971 0.4754894 0.4770197 0.4823271 0.5664592 0.5921285 0.6409229 0.6823889 0.7751643 0.8379199 0.8801695 0.9028497 0.9341609 0.9738799 1.0000387 1.0346604 1.0606845 1.0938707 1.1347745 1.1533102 1.1743815 1.1997364 1.2238556 1.2579644 1.2777193 1.2849336 1.3082660 1.3383373 1.4053966 1.4738597 1.5120673 1.6375143 1.7018279 1.7408760 1.7588919 1.7898903 1.7987111 1.8093326 1.8839251 1.9193735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.16000 0.16000 1924 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851177 -3.3831044 -3.3819123 -3.3799167 -3.3765300 -3.3758419 -2.0032779 -2.0032624 -2.0032004 -2.0031627 -2.0031310 -2.0030471 -2.0023110 -2.0022931 -2.0021685 -2.0021257 -1.4574209 -0.4000936 -0.3855413 -0.3710646 -0.2574107 -0.1940834 0.2299542 0.2797459 0.2922896 0.3194072 0.3256805 0.3734356 0.3755633 0.4468948 0.4564466 0.4719419 0.4737937 0.4785586 0.5666936 0.5882907 0.6343922 0.6763245 0.7850527 0.8363962 0.8808582 0.8972712 0.9304270 0.9659044 0.9997777 1.0566535 1.0620844 1.1068960 1.1456883 1.1570531 1.1890350 1.2028973 1.2299722 1.2651909 1.2758282 1.2858999 1.3180922 1.3428086 1.4073504 1.4586646 1.4937516 1.6466036 1.7005271 1.7580356 1.7628588 1.7900166 1.8110235 1.8392426 1.8780670 1.9070179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.18000 0.16000 1925 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851552 -3.3827706 -3.3822531 -3.3798880 -3.3764957 -3.3758734 -2.0032924 -2.0032766 -2.0031979 -2.0031628 -2.0031153 -2.0030407 -2.0023133 -2.0022976 -2.0021674 -2.0021230 -1.4568593 -0.4030881 -0.3829239 -0.3739482 -0.2510816 -0.1959112 0.2259487 0.2778169 0.2871324 0.3235204 0.3287646 0.3718609 0.3782379 0.4428001 0.4530928 0.4680672 0.4706942 0.4760654 0.5665404 0.5843265 0.6291571 0.6693270 0.7925710 0.8370323 0.8723701 0.9005852 0.9260740 0.9504289 1.0079789 1.0671092 1.0803038 1.1247281 1.1534452 1.1620862 1.2023451 1.2074427 1.2387044 1.2635491 1.2834724 1.2879263 1.3277374 1.3485692 1.4085221 1.4406216 1.4760138 1.6559872 1.6970797 1.7391847 1.7757897 1.8056659 1.8328214 1.8553132 1.8841931 1.9096582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.28000 0.20000 0.16000 1926 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851929 -3.3826025 -3.3824288 -3.3798589 -3.3764608 -3.3759054 -2.0033025 -2.0032858 -2.0031961 -2.0031721 -2.0031008 -2.0030351 -2.0023193 -2.0023001 -2.0021680 -2.0021191 -1.4562860 -0.4056813 -0.3803201 -0.3768812 -0.2450215 -0.1975242 0.2207476 0.2669252 0.2925685 0.3278797 0.3321658 0.3694187 0.3812302 0.4381606 0.4489429 0.4636370 0.4678237 0.4748158 0.5660360 0.5799069 0.6252712 0.6608708 0.7965583 0.8418331 0.8621882 0.9056438 0.9205005 0.9354930 1.0220490 1.0744383 1.1039228 1.1428723 1.1597397 1.1696465 1.2069554 1.2157257 1.2484125 1.2621637 1.2908561 1.2940187 1.3367463 1.3560370 1.4081784 1.4222459 1.4590069 1.6640123 1.6871059 1.7294432 1.7826349 1.8182634 1.8428489 1.8653484 1.9040181 1.9303542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.22000 0.16000 1927 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852309 -3.3829551 -3.3820842 -3.3798300 -3.3764254 -3.3759376 -2.0033143 -2.0032962 -2.0031884 -2.0031719 -2.0030864 -2.0030197 -2.0023237 -2.0023127 -2.0021661 -2.0021168 -1.4557101 -0.4078390 -0.3799698 -0.3776587 -0.2393166 -0.1988763 0.2152782 0.2556852 0.2992156 0.3322054 0.3359426 0.3666722 0.3840725 0.4332530 0.4442904 0.4588619 0.4652898 0.4743746 0.5650853 0.5749176 0.6224379 0.6505479 0.7980713 0.8500404 0.8540187 0.9076609 0.9080195 0.9333810 1.0391572 1.0834562 1.1264796 1.1561575 1.1654696 1.1824288 1.2092695 1.2211059 1.2495333 1.2681968 1.2984572 1.3037716 1.3443449 1.3656206 1.4009042 1.4124533 1.4429301 1.6592202 1.6826338 1.7302554 1.7853575 1.8240024 1.8416976 1.8845261 1.9300246 1.9550843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.24000 0.16000 1928 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852690 -3.3833052 -3.3817432 -3.3797999 -3.3763904 -3.3759696 -2.0033245 -2.0033053 -2.0031926 -2.0031700 -2.0030510 -2.0030018 -2.0023287 -2.0023055 -2.0021558 -2.0021043 -1.4551407 -0.4095514 -0.3828859 -0.3752874 -0.2340455 -0.1999391 0.2101396 0.2448984 0.3057795 0.3361394 0.3400557 0.3640554 0.3866301 0.4282938 0.4394467 0.4539609 0.4632087 0.4744026 0.5631637 0.5698872 0.6199459 0.6383281 0.7991605 0.8479948 0.8600609 0.8940471 0.9071586 0.9404633 1.0576448 1.0938159 1.1470178 1.1641294 1.1709799 1.1978539 1.2113217 1.2229462 1.2490269 1.2717954 1.3077777 1.3161827 1.3484283 1.3769464 1.3896325 1.4133469 1.4294795 1.6407739 1.6905812 1.7357940 1.7841875 1.8209026 1.8491039 1.9009786 1.9511335 1.9751983 1.9932671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.16000 1929 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836468 -3.3814106 -3.3797712 -3.3763561 -3.3760011 -2.0033312 -2.0033153 -2.0031892 -2.0031737 -2.0030318 -2.0029879 -2.0023335 -2.0023065 -2.0021511 -2.0020986 -1.4545869 -0.4108261 -0.3857785 -0.3730673 -0.2292757 -0.2007032 0.2057116 0.2347480 0.3117590 0.3394574 0.3438381 0.3625008 0.3887812 0.4234573 0.4346823 0.4491097 0.4616791 0.4747008 0.5588589 0.5663585 0.6165928 0.6249190 0.8007796 0.8461300 0.8664126 0.8848985 0.9076805 0.9506514 1.0762347 1.1053558 1.1643081 1.1695854 1.1766235 1.2048582 1.2136033 1.2241720 1.2529769 1.2709495 1.3149420 1.3284314 1.3508048 1.3789116 1.3908850 1.4204398 1.4233070 1.6220730 1.7002383 1.7426814 1.7794707 1.8181618 1.8579447 1.9074024 1.9528284 1.9782106 1.9864382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 660.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.28000 0.16000 1930 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853417 -3.3839761 -3.3810917 -3.3797440 -3.3763232 -3.3760312 -2.0033512 -2.0033307 -2.0031879 -2.0031758 -2.0030026 -2.0029665 -2.0023380 -2.0023059 -2.0021439 -2.0020843 -1.4540570 -0.4116818 -0.3885793 -0.3710684 -0.2250614 -0.2011750 0.2022366 0.2253433 0.3168238 0.3416627 0.3462195 0.3636199 0.3904436 0.4188818 0.4302237 0.4444628 0.4607835 0.4751485 0.5524069 0.5641623 0.6076480 0.6150458 0.8028884 0.8479780 0.8655597 0.8834770 0.9124298 0.9622007 1.0935453 1.1177510 1.1737565 1.1763577 1.1831011 1.2014682 1.2126776 1.2269624 1.2607005 1.2693120 1.3210405 1.3339151 1.3518115 1.3761160 1.3994731 1.4277531 1.4367447 1.6057660 1.7096079 1.7478145 1.7750298 1.8174268 1.8585462 1.9046553 1.9395926 1.9662999 1.9937249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.16000 1931 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853751 -3.3842856 -3.3807915 -3.3797178 -3.3762922 -3.3760596 -2.0033574 -2.0033295 -2.0031822 -2.0031746 -2.0029894 -2.0029551 -2.0023418 -2.0023061 -2.0021420 -2.0020777 -1.4535594 -0.4121478 -0.3912555 -0.3693171 -0.2214452 -0.2013700 0.1998428 0.2167663 0.3207299 0.3414293 0.3480716 0.3679081 0.3915989 0.4146805 0.4262225 0.4401766 0.4606047 0.4756746 0.5451410 0.5617197 0.5933975 0.6091629 0.8051310 0.8516033 0.8650200 0.8841344 0.9219443 0.9744164 1.1084481 1.1296346 1.1770587 1.1818690 1.1884763 1.1969415 1.2097557 1.2255139 1.2630245 1.2744116 1.3215427 1.3393981 1.3470231 1.3834154 1.4070947 1.4443278 1.4580630 1.5925868 1.7164754 1.7475186 1.7772129 1.8150008 1.8455340 1.9041568 1.9220798 1.9548050 1.9963941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.32000 0.16000 1932 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854061 -3.3845731 -3.3805149 -3.3796940 -3.3762641 -3.3760857 -2.0033834 -2.0033370 -2.0031814 -2.0031750 -2.0029805 -2.0029520 -2.0023562 -2.0023113 -2.0021452 -2.0020819 -1.4531014 -0.4122617 -0.3937822 -0.3678239 -0.2184601 -0.2013051 0.1985558 0.2090848 0.3232934 0.3391812 0.3502935 0.3740684 0.3923061 0.4109642 0.4227324 0.4364031 0.4611709 0.4762108 0.5375768 0.5572691 0.5805052 0.6026895 0.8069966 0.8545342 0.8696319 0.8864795 0.9339741 0.9868285 1.1190602 1.1385622 1.1786544 1.1796010 1.1901310 1.2001730 1.2060096 1.2206057 1.2620529 1.2808195 1.3096544 1.3492303 1.3516410 1.3882762 1.4223084 1.4638126 1.4839694 1.5829170 1.7160420 1.7470502 1.7833486 1.8029316 1.8356058 1.8984385 1.9020609 1.9521982 1.9980783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 824.152 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.34000 0.16000 1933 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854345 -3.3848305 -3.3802665 -3.3796724 -3.3762380 -3.3761094 -2.0033871 -2.0033493 -2.0031762 -2.0031744 -2.0029706 -2.0029518 -2.0023800 -2.0023509 -2.0021515 -2.0020986 -1.4526899 -0.4120669 -0.3961416 -0.3665860 -0.2161258 -0.2009963 0.1982757 0.2023826 0.3244326 0.3364063 0.3524575 0.3809512 0.3927152 0.4079003 0.4197283 0.4333600 0.4624883 0.4767092 0.5299246 0.5481600 0.5724025 0.5957151 0.8078937 0.8594429 0.8725699 0.8958005 0.9466097 0.9989039 1.1200137 1.1450093 1.1759777 1.1793434 1.1936153 1.1994300 1.2055868 1.2158539 1.2599227 1.2818532 1.2973674 1.3599071 1.3616528 1.3945916 1.4420620 1.4824940 1.5131843 1.5771022 1.7072488 1.7483028 1.7754365 1.7967779 1.8341700 1.8814179 1.8879706 1.9549731 1.9957439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.16000 1934 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3850562 -3.3800485 -3.3796532 -3.3762150 -3.3761301 -2.0033985 -2.0033460 -2.0031759 -2.0031705 -2.0029415 -2.0029332 -2.0023817 -2.0023512 -2.0021339 -2.0020884 -1.4523311 -0.4116089 -0.3983230 -0.3655909 -0.2144306 -0.2004739 0.1963938 0.1991459 0.3242704 0.3337612 0.3543590 0.3875810 0.3930011 0.4058644 0.4171539 0.4313527 0.4645252 0.4771170 0.5222424 0.5351270 0.5687954 0.5888369 0.8077040 0.8678321 0.8724794 0.9114294 0.9585909 1.0099637 1.1099069 1.1532408 1.1697712 1.1809515 1.1958012 1.1979907 1.2053845 1.2143738 1.2567733 1.2699707 1.2975203 1.3647771 1.3774073 1.4069977 1.4627527 1.4986529 1.5444510 1.5753577 1.6948390 1.7352773 1.7671506 1.7989225 1.8329083 1.8641718 1.8806951 1.9550647 1.9812312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.16000 1935 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854788 -3.3852463 -3.3798663 -3.3796373 -3.3761964 -3.3761478 -2.0034278 -2.0033510 -2.0031819 -2.0031730 -2.0029280 -2.0029242 -2.0023845 -2.0023634 -2.0021341 -2.0020855 -1.4520302 -0.4109333 -0.4003237 -0.3648197 -0.2133104 -0.1998077 0.1917226 0.2003358 0.3232466 0.3313625 0.3559335 0.3921539 0.3935098 0.4056744 0.4150022 0.4309708 0.4672053 0.4773436 0.5141970 0.5215042 0.5670876 0.5826327 0.8068356 0.8707568 0.8802620 0.9296925 0.9686719 1.0191149 1.0959438 1.1579818 1.1633014 1.1790008 1.1944126 1.2000618 1.2058858 1.2149906 1.2509243 1.2572843 1.3014064 1.3661927 1.3961891 1.4232976 1.4821027 1.5110431 1.5741631 1.5799007 1.6816460 1.7102564 1.7664197 1.7967409 1.8250590 1.8526637 1.8826957 1.9474609 1.9719078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.16000 1936 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3853969 -3.3797212 -3.3796240 -3.3761815 -3.3761614 -2.0034191 -2.0033600 -2.0031792 -2.0031747 -2.0029168 -2.0029077 -2.0023778 -2.0023737 -2.0021408 -2.0020822 -1.4517915 -0.4100799 -0.4021479 -0.3642503 -0.2126461 -0.1991079 0.1880123 0.2018981 0.3219741 0.3291467 0.3571613 0.3931153 0.3944989 0.4074338 0.4134666 0.4332425 0.4704017 0.4771974 0.5038860 0.5109172 0.5661426 0.5775327 0.8057777 0.8696430 0.8943801 0.9477527 0.9760132 1.0257612 1.0823986 1.1473687 1.1688778 1.1753167 1.1936999 1.2018000 1.2080407 1.2160449 1.2381692 1.2533215 1.3050720 1.3664268 1.4167464 1.4401671 1.4978713 1.5196448 1.5816659 1.6092120 1.6688005 1.6859008 1.7616551 1.7933089 1.8139080 1.8394995 1.8942636 1.9396944 1.9700328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.110 74.834 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.50000 0.42000 0.16000 1937 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855068 -3.3855065 -3.3796151 -3.3796149 -3.3761711 -3.3761706 -2.0034084 -2.0033631 -2.0031781 -2.0031742 -2.0029107 -2.0029078 -2.0023928 -2.0023602 -2.0021439 -2.0020757 -1.4516186 -0.4090805 -0.4038058 -0.3638613 -0.2122975 -0.1985002 0.1853462 0.2033945 0.3209288 0.3271853 0.3580352 0.3933547 0.3944202 0.4085872 0.4129315 0.4389190 0.4736019 0.4761242 0.4924129 0.5039510 0.5655871 0.5737863 0.8048559 0.8687017 0.9098826 0.9586143 0.9843722 1.0298187 1.0701240 1.1372174 1.1681109 1.1785371 1.1928692 1.2017793 1.2105032 1.2165241 1.2267138 1.2517030 1.3078133 1.3663486 1.4369839 1.4550986 1.5079860 1.5248759 1.5888878 1.6375564 1.6529892 1.6703941 1.7552174 1.7884373 1.8069561 1.8192419 1.9109058 1.9395293 1.9699731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 758.901 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.16000 1938 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855723 -3.3855140 -3.3796090 -3.3795509 -3.3761773 -3.3761637 -2.0034104 -2.0033648 -2.0031804 -2.0031736 -2.0029019 -2.0028858 -2.0023920 -2.0023555 -2.0021431 -2.0020651 -1.4515138 -0.4079578 -0.4053082 -0.3636356 -0.2121416 -0.1980903 0.1837411 0.2044680 0.3203238 0.3257544 0.3585594 0.3934323 0.3941508 0.4085125 0.4130414 0.4471439 0.4702875 0.4774811 0.4852693 0.4989644 0.5652868 0.5715166 0.8042482 0.8681001 0.9254125 0.9553472 0.9990800 1.0301111 1.0599276 1.1303513 1.1670428 1.1839193 1.1916675 1.1986486 1.2121230 1.2165967 1.2202928 1.2509508 1.3094792 1.3663251 1.4535069 1.4655218 1.5123722 1.5266166 1.5986840 1.6318724 1.6600882 1.6657884 1.7538779 1.7829792 1.7958967 1.8050063 1.9280187 1.9435852 1.9697644 1.9929839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.16000 1939 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855947 -3.3855163 -3.3796073 -3.3795298 -3.3761797 -3.3761614 -2.0034155 -2.0033663 -2.0031841 -2.0031755 -2.0029144 -2.0028795 -2.0023974 -2.0023556 -2.0021480 -2.0020654 -1.4514787 -0.4068825 -0.4065078 -0.3635616 -0.2120990 -0.1979460 0.1832048 0.2048577 0.3201416 0.3252162 0.3587323 0.3934165 0.3940720 0.4083585 0.4131140 0.4534149 0.4644535 0.4788792 0.4836324 0.4969070 0.5651914 0.5707534 0.8040373 0.8678949 0.9357458 0.9482066 1.0091191 1.0267752 1.0558142 1.1279063 1.1670519 1.1863715 1.1911853 1.1958929 1.2127227 1.2164594 1.2186049 1.2505887 1.3100368 1.3662836 1.4605425 1.4690654 1.5132938 1.5264371 1.6090866 1.6175888 1.6650688 1.6678911 1.7580120 1.7808278 1.7817415 1.8046145 1.9370435 1.9453149 1.9684988 1.9898260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.16000 1940 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849208 -3.3849149 -3.3800760 -3.3800698 -3.3767169 -3.3756710 -2.0032614 -2.0031931 -2.0031641 -2.0031564 -2.0031502 -2.0030740 -2.0022816 -2.0022497 -2.0021750 -2.0021345 -1.4604976 -0.4017222 -0.3662211 -0.3573041 -0.3042833 -0.1801995 0.2038063 0.2972558 0.3077371 0.3108223 0.3542416 0.3715393 0.3769232 0.4561082 0.4574826 0.4945834 0.5100797 0.5102935 0.5496980 0.6188114 0.6943789 0.7182004 0.7194018 0.8188619 0.8530559 0.8919040 0.9121886 0.9579374 0.9819011 0.9828737 1.0911262 1.1308043 1.1422119 1.1523358 1.1581337 1.1888206 1.1924385 1.2095685 1.2497676 1.2585071 1.2983278 1.3816330 1.3926167 1.4873107 1.5682697 1.5773434 1.5916468 1.6067744 1.6298087 1.6660388 1.8273058 1.9137595 1.9725757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.655 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.16000 1941 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849827 -3.3849107 -3.3800785 -3.3800068 -3.3767235 -3.3756647 -2.0032450 -2.0031856 -2.0031603 -2.0031532 -2.0031482 -2.0030881 -2.0022600 -2.0022521 -2.0021749 -2.0021134 -1.4606083 -0.4023012 -0.3629423 -0.3578670 -0.3069008 -0.1795903 0.2019082 0.2971920 0.3084718 0.3112221 0.3532575 0.3735101 0.3781710 0.4559017 0.4573411 0.4954330 0.5117459 0.5140866 0.5465357 0.6204741 0.6954103 0.7172666 0.7245518 0.8113096 0.8545131 0.8892671 0.9094542 0.9580827 0.9731604 0.9841854 1.0993130 1.1264307 1.1438258 1.1526109 1.1707840 1.1889752 1.1937440 1.2064864 1.2465298 1.2533201 1.2964347 1.3851473 1.4075157 1.4773588 1.5626792 1.5694919 1.5899363 1.5994130 1.6192781 1.6621679 1.8369136 1.9178390 1.9777431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.16000 1942 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850045 -3.3849085 -3.3800802 -3.3799847 -3.3767258 -3.3756629 -2.0032501 -2.0031843 -2.0031766 -2.0031606 -2.0031602 -2.0030958 -2.0022802 -2.0022566 -2.0021852 -2.0021265 -1.4606454 -0.4024957 -0.3612714 -0.3585847 -0.3078193 -0.1793846 0.2012668 0.2971365 0.3085607 0.3115615 0.3529154 0.3738514 0.3789156 0.4558031 0.4573162 0.4957217 0.5122734 0.5156401 0.5452266 0.6210463 0.6955352 0.7168298 0.7269796 0.8082694 0.8551826 0.8882051 0.9089916 0.9575861 0.9701537 0.9848959 1.1038757 1.1219708 1.1443747 1.1525249 1.1808163 1.1868972 1.1916078 1.2056104 1.2452138 1.2513340 1.2957099 1.3851875 1.4161299 1.4719068 1.5577163 1.5691893 1.5910884 1.5939649 1.6166212 1.6608297 1.8402752 1.9198996 1.9800280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.08000 0.18000 1943 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849558 -3.3841408 -3.3808599 -3.3800528 -3.3766307 -3.3757489 -2.0032410 -2.0032122 -2.0031740 -2.0031557 -2.0031443 -2.0030836 -2.0023125 -2.0022711 -2.0021649 -2.0021118 -1.4591061 -0.3952129 -0.3875470 -0.3608347 -0.2788320 -0.1878134 0.2252797 0.2833656 0.3085292 0.3153201 0.3344994 0.3649837 0.3756978 0.4539601 0.4611158 0.4841989 0.4854716 0.4927146 0.5665304 0.5986177 0.6660222 0.6930179 0.7462671 0.8407647 0.8649874 0.9117745 0.9491148 0.9742651 0.9788963 1.0253844 1.0591775 1.0923281 1.1142937 1.1436055 1.1573363 1.1873630 1.2111738 1.2377772 1.2759907 1.2853886 1.2959923 1.3341900 1.3902277 1.5000625 1.5622810 1.6158740 1.6651074 1.7018977 1.7100803 1.7311600 1.7766134 1.8611161 1.9117473 1.9545380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.10000 0.18000 1944 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849851 -3.3838750 -3.3811297 -3.3800302 -3.3766034 -3.3757742 -2.0032512 -2.0032388 -2.0031815 -2.0031594 -2.0031435 -2.0030827 -2.0023274 -2.0022633 -2.0021726 -2.0021116 -1.4586625 -0.3945945 -0.3901534 -0.3628922 -0.2724812 -0.1898413 0.2297508 0.2793619 0.3108135 0.3166151 0.3241619 0.3679282 0.3754321 0.4526280 0.4610406 0.4807653 0.4811162 0.4883638 0.5680615 0.5942092 0.6573138 0.6879251 0.7567631 0.8426016 0.8685007 0.9112339 0.9453505 0.9761589 0.9944451 1.0217194 1.0595124 1.0933362 1.1093820 1.1498031 1.1595105 1.1917564 1.2191996 1.2452273 1.2788929 1.2872193 1.2949973 1.3359089 1.3939821 1.4926086 1.5466555 1.6244560 1.6889673 1.7053501 1.7361927 1.7552005 1.7838958 1.8373020 1.8946804 1.9459076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.12000 0.18000 1945 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850172 -3.3835835 -3.3814253 -3.3800051 -3.3765736 -3.3758015 -2.0032548 -2.0032486 -2.0031822 -2.0031604 -2.0031370 -2.0030778 -2.0023287 -2.0022495 -2.0021733 -2.0021055 -1.4581777 -0.3972325 -0.3890344 -0.3652385 -0.2660310 -0.1919049 0.2323421 0.2772407 0.3094036 0.3144894 0.3213808 0.3709452 0.3748268 0.4506041 0.4601294 0.4766397 0.4779010 0.4841086 0.5689228 0.5902267 0.6489784 0.6826717 0.7673644 0.8429451 0.8730158 0.9055311 0.9427855 0.9752700 1.0005525 1.0315556 1.0569217 1.0893156 1.1212562 1.1563930 1.1665436 1.1956043 1.2266293 1.2541928 1.2784584 1.2847503 1.3024290 1.3393463 1.3978168 1.4821123 1.5281736 1.6325700 1.6970822 1.7262929 1.7553458 1.7850543 1.7930748 1.8143505 1.8822132 1.9308584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.14000 0.18000 1946 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850523 -3.3832717 -3.3817420 -3.3799782 -3.3765415 -3.3758313 -2.0032657 -2.0032581 -2.0031809 -2.0031612 -2.0031357 -2.0030563 -2.0023016 -2.0022680 -2.0021644 -2.0021082 -1.4576598 -0.4006126 -0.3866981 -0.3678107 -0.2595963 -0.1939258 0.2320056 0.2779047 0.2985894 0.3174866 0.3237049 0.3729448 0.3748364 0.4477186 0.4581850 0.4730683 0.4746559 0.4802602 0.5691953 0.5866469 0.6413682 0.6771043 0.7772569 0.8419855 0.8780031 0.8971248 0.9402775 0.9715814 0.9984325 1.0505822 1.0550019 1.0981154 1.1314554 1.1608394 1.1804027 1.1992546 1.2337778 1.2622351 1.2758686 1.2854150 1.3112052 1.3438835 1.4016483 1.4683383 1.5083741 1.6407083 1.6976402 1.7532022 1.7655748 1.7922658 1.8055902 1.8199744 1.8754295 1.9171129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.16000 0.18000 1947 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850882 -3.3829436 -3.3820768 -3.3799499 -3.3765082 -3.3758625 -2.0032878 -2.0032746 -2.0032004 -2.0031642 -2.0031178 -2.0030438 -2.0023081 -2.0022720 -2.0021637 -2.0021178 -1.4571172 -0.4037682 -0.3841256 -0.3705516 -0.2532805 -0.1958299 0.2288765 0.2794491 0.2892163 0.3211597 0.3266933 0.3716395 0.3776461 0.4439849 0.4551916 0.4696405 0.4714827 0.4772513 0.5689774 0.5832461 0.6348056 0.6708753 0.7853245 0.8415671 0.8766616 0.8950452 0.9361924 0.9612839 1.0001774 1.0568276 1.0736661 1.1141659 1.1394315 1.1647619 1.1957411 1.2030629 1.2419587 1.2631245 1.2796194 1.2866477 1.3203387 1.3494344 1.4050426 1.4515161 1.4887496 1.6486524 1.6977035 1.7501389 1.7732947 1.8053328 1.8176973 1.8447463 1.8749897 1.9123250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 686.228 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.18000 0.18000 1948 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851252 -3.3826050 -3.3824223 -3.3799210 -3.3764734 -3.3758939 -2.0032975 -2.0032818 -2.0031927 -2.0031597 -2.0031011 -2.0030385 -2.0023142 -2.0022808 -2.0021676 -2.0021163 -1.4565587 -0.4065404 -0.3815088 -0.3734051 -0.2471787 -0.1975523 0.2240675 0.2723895 0.2904206 0.3251091 0.3300758 0.3695319 0.3807248 0.4395912 0.4513281 0.4658320 0.4685020 0.4753946 0.5683130 0.5796545 0.6295432 0.6634649 0.7905628 0.8438295 0.8677688 0.9016434 0.9298120 0.9467171 1.0100799 1.0633038 1.0963111 1.1332971 1.1466059 1.1693661 1.2037382 1.2109529 1.2503398 1.2617059 1.2871292 1.2899443 1.3294071 1.3568309 1.4076737 1.4332250 1.4700402 1.6563185 1.6946129 1.7329551 1.7849557 1.8145313 1.8381976 1.8583147 1.8848897 1.9233611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.20000 0.18000 1949 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851630 -3.3827743 -3.3822610 -3.3798923 -3.3764383 -3.3759261 -2.0033097 -2.0032936 -2.0031878 -2.0031707 -2.0030916 -2.0030305 -2.0023208 -2.0023027 -2.0021663 -2.0021175 -1.4559933 -0.4088772 -0.3789733 -0.3762906 -0.2413797 -0.1990415 0.2186485 0.2616079 0.2964654 0.3291251 0.3338404 0.3670454 0.3836764 0.4348141 0.4468603 0.4615586 0.4658202 0.4745081 0.5671253 0.5756008 0.6255831 0.6543746 0.7932728 0.8493393 0.8589180 0.9089292 0.9181085 0.9385347 1.0246229 1.0719989 1.1181360 1.1507205 1.1543796 1.1761105 1.2067459 1.2184726 1.2496073 1.2693809 1.2931869 1.2974139 1.3374270 1.3660581 1.4076987 1.4180952 1.4524422 1.6615774 1.6841522 1.7271032 1.7910748 1.8184846 1.8453974 1.8740730 1.9067216 1.9433468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.22000 0.18000 1950 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852009 -3.3831255 -3.3819174 -3.3798624 -3.3764030 -3.3759583 -2.0033143 -2.0032961 -2.0031821 -2.0031698 -2.0030666 -2.0029974 -2.0023241 -2.0022979 -2.0021587 -2.0021068 -1.4554299 -0.4107586 -0.3793755 -0.3763761 -0.2359625 -0.2002628 0.2133373 0.2508514 0.3030213 0.3329639 0.3379356 0.3644859 0.3863688 0.4299031 0.4420896 0.4570028 0.4635681 0.4742527 0.5649423 0.5713842 0.6225257 0.6433773 0.7950975 0.8510168 0.8579002 0.9027322 0.9139367 0.9401870 1.0415609 1.0824482 1.1377892 1.1597286 1.1654290 1.1879979 1.2091707 1.2216840 1.2464108 1.2752749 1.3008186 1.3086650 1.3430880 1.3773935 1.3991646 1.4163225 1.4371714 1.6539393 1.6804760 1.7300952 1.7921199 1.8197056 1.8468502 1.8932406 1.9285380 1.9626488 1.9952265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.18000 1951 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852381 -3.3834724 -3.3815798 -3.3798333 -3.3763684 -3.3759899 -2.0033257 -2.0033009 -2.0031835 -2.0031685 -2.0030374 -2.0029871 -2.0023286 -2.0022998 -2.0021501 -2.0021007 -1.4548776 -0.4121826 -0.3822768 -0.3741161 -0.2309954 -0.2012017 0.2085861 0.2405893 0.3092499 0.3364079 0.3419762 0.3624583 0.3886772 0.4250560 0.4372822 0.4523612 0.4618416 0.4743714 0.5607301 0.5680740 0.6195254 0.6307621 0.7973561 0.8470851 0.8646170 0.8910293 0.9149081 0.9487186 1.0593758 1.0943747 1.1531652 1.1683978 1.1721266 1.2004979 1.2119391 1.2210990 1.2461495 1.2757056 1.3068374 1.3217720 1.3463273 1.3840298 1.3971039 1.4213298 1.4279003 1.6361539 1.6866657 1.7362188 1.7877390 1.8204747 1.8506035 1.9031775 1.9408314 1.9719609 1.9841259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 813.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.26000 0.18000 1952 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852745 -3.3838086 -3.3812536 -3.3798053 -3.3763346 -3.3760208 -2.0033473 -2.0033156 -2.0031855 -2.0031683 -2.0030261 -2.0029813 -2.0023387 -2.0023038 -2.0021494 -2.0020962 -1.4543447 -0.4131602 -0.3851567 -0.3720382 -0.2265336 -0.2018611 0.2046824 0.2309911 0.3147349 0.3391397 0.3450712 0.3621931 0.3904995 0.4204330 0.4326764 0.4478177 0.4607410 0.4747082 0.5546324 0.5656162 0.6141684 0.6187167 0.8002912 0.8464410 0.8662669 0.8866797 0.9162542 0.9604826 1.0767801 1.1074841 1.1631199 1.1763026 1.1784188 1.2018562 1.2124622 1.2242734 1.2502693 1.2735471 1.3120973 1.3286006 1.3503812 1.3788649 1.4081860 1.4280103 1.4340360 1.6185821 1.6945996 1.7425696 1.7806005 1.8216457 1.8501147 1.9018151 1.9400344 1.9654838 1.9871012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.18000 1953 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853089 -3.3841287 -3.3809434 -3.3797788 -3.3763028 -3.3760502 -2.0033540 -2.0033301 -2.0031866 -2.0031716 -2.0029963 -2.0029660 -2.0023374 -2.0023053 -2.0021434 -2.0020810 -1.4538397 -0.4137131 -0.3879582 -0.3701974 -0.2226213 -0.2022551 0.2017965 0.2221623 0.3191941 0.3403299 0.3468770 0.3648911 0.3917850 0.4161647 0.4284558 0.4435358 0.4603459 0.4751599 0.5476309 0.5629290 0.6014762 0.6126016 0.8035290 0.8490374 0.8637586 0.8883188 0.9207569 0.9735036 1.0929429 1.1208791 1.1696497 1.1789402 1.1853795 1.1970641 1.2098883 1.2263736 1.2577988 1.2722163 1.3170407 1.3316234 1.3462010 1.3838267 1.4149764 1.4427449 1.4521738 1.6035480 1.7023417 1.7458815 1.7760791 1.8181707 1.8423382 1.8990744 1.9319690 1.9509549 1.9949354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.30000 0.18000 1954 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853411 -3.3844272 -3.3806542 -3.3797536 -3.3762733 -3.3760775 -2.0033672 -2.0033371 -2.0031846 -2.0031711 -2.0029848 -2.0029558 -2.0023415 -2.0023073 -2.0021423 -2.0020780 -1.4533700 -0.4138720 -0.3906538 -0.3686117 -0.2192967 -0.2023981 0.1999953 0.2141827 0.3224074 0.3393180 0.3486661 0.3699618 0.3925608 0.4123649 0.4247243 0.4396827 0.4607012 0.4756560 0.5402294 0.5588272 0.5885717 0.6066222 0.8065945 0.8521493 0.8652048 0.8905481 0.9289368 0.9868306 1.1068334 1.1321743 1.1733762 1.1794401 1.1830693 1.1988347 1.2067181 1.2234444 1.2611659 1.2758671 1.3142483 1.3363701 1.3439987 1.3942330 1.4229272 1.4620807 1.4764408 1.5919228 1.7077540 1.7439385 1.7774999 1.8014662 1.8394253 1.8933178 1.9154378 1.9476410 1.9985382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.32000 0.18000 1955 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853705 -3.3847007 -3.3803912 -3.3797300 -3.3762461 -3.3761023 -2.0033849 -2.0033279 -2.0031796 -2.0031686 -2.0029738 -2.0029523 -2.0023508 -2.0023129 -2.0021443 -2.0020868 -1.4529428 -0.4136751 -0.3932235 -0.3672838 -0.2165983 -0.2022946 0.1992395 0.2071247 0.3242119 0.3371210 0.3506750 0.3761347 0.3929464 0.4091664 0.4214973 0.4364439 0.4617992 0.4761387 0.5326619 0.5515533 0.5788559 0.5998378 0.8089110 0.8550533 0.8711287 0.8947087 0.9393856 0.9996642 1.1160092 1.1384077 1.1724450 1.1772573 1.1842339 1.2004193 1.2056089 1.2186585 1.2594040 1.2820842 1.3005326 1.3471852 1.3512055 1.4014972 1.4372546 1.4808883 1.5049494 1.5841939 1.7069983 1.7414050 1.7719484 1.7890090 1.8402592 1.8827088 1.8961227 1.9518574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.18000 1956 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853965 -3.3849422 -3.3801577 -3.3797095 -3.3762216 -3.3761246 -2.0033957 -2.0033326 -2.0031756 -2.0031660 -2.0029469 -2.0029402 -2.0023672 -2.0023438 -2.0021477 -2.0020896 -1.4525643 -0.4131647 -0.3956545 -0.3662041 -0.2145550 -0.2019428 0.1991944 0.2012504 0.3245925 0.3347792 0.3525708 0.3824539 0.3931175 0.4068235 0.4187330 0.4340777 0.4636027 0.4765330 0.5250256 0.5405761 0.5733471 0.5927698 0.8099627 0.8609358 0.8750058 0.9047127 0.9506161 1.0110398 1.1140468 1.1438762 1.1686038 1.1765594 1.1879432 1.1989925 1.2063466 1.2152903 1.2559824 1.2792131 1.2932861 1.3594094 1.3627058 1.4080553 1.4552220 1.4973418 1.5359151 1.5808457 1.6989761 1.7340089 1.7572752 1.7925847 1.8393469 1.8686363 1.8840821 1.9549218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 783.246 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.18000 1957 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854189 -3.3851507 -3.3799569 -3.3796919 -3.3762012 -3.3761441 -2.0034249 -2.0033489 -2.0031785 -2.0031727 -2.0029299 -2.0029279 -2.0023729 -2.0023450 -2.0021437 -2.0020854 -1.4522402 -0.4123858 -0.3979400 -0.3653550 -0.2131539 -0.2013684 0.1956187 0.2006247 0.3238580 0.3326243 0.3542083 0.3878521 0.3932283 0.4058109 0.4163828 0.4329771 0.4660291 0.4767596 0.5172055 0.5280011 0.5705035 0.5860435 0.8098449 0.8704496 0.8758658 0.9198699 0.9615099 1.0195629 1.1035310 1.1520865 1.1595355 1.1779079 1.1911962 1.1974993 1.2054058 1.2147260 1.2520668 1.2648146 1.2974936 1.3672727 1.3797772 1.4173565 1.4731459 1.5101725 1.5675944 1.5822146 1.6871505 1.7128278 1.7564459 1.7943028 1.8337992 1.8535040 1.8838392 1.9532815 1.9820581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.18000 1958 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854381 -3.3853216 -3.3797934 -3.3796777 -3.3761842 -3.3761599 -2.0034222 -2.0033592 -2.0031859 -2.0031782 -2.0029316 -2.0029217 -2.0023800 -2.0023746 -2.0021494 -2.0020841 -1.4519752 -0.4113820 -0.4000793 -0.3647142 -0.2123058 -0.2006602 0.1915257 0.2019707 0.3226239 0.3305879 0.3555435 0.3910320 0.3933720 0.4065869 0.4144871 0.4338249 0.4689545 0.4766586 0.5084750 0.5164907 0.5689045 0.5801997 0.8090967 0.8750370 0.8834486 0.9365417 0.9712543 1.0239693 1.0920336 1.1473837 1.1622347 1.1758077 1.1932558 1.1959186 1.2060739 1.2153517 1.2458542 1.2535119 1.3018481 1.3716516 1.3994645 1.4297404 1.4882708 1.5186628 1.5845299 1.6018321 1.6736478 1.6913336 1.7561163 1.7939972 1.8223952 1.8428976 1.8907122 1.9445856 1.9721808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.18000 1959 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854520 -3.3854517 -3.3796674 -3.3796666 -3.3761716 -3.3761710 -2.0034167 -2.0033614 -2.0031790 -2.0031746 -2.0029147 -2.0029103 -2.0023928 -2.0023690 -2.0021450 -2.0020796 -1.4517730 -0.4101921 -0.4020747 -0.3642584 -0.2118597 -0.1999580 0.1884127 0.2034682 0.3214636 0.3286440 0.3565559 0.3920230 0.3935037 0.4081429 0.4132613 0.4374155 0.4720160 0.4759085 0.4983494 0.5080693 0.5679562 0.5756088 0.8082236 0.8744068 0.8979750 0.9497813 0.9806279 1.0248785 1.0810061 1.1382914 1.1686853 1.1735193 1.1937724 1.1952158 1.2082824 1.2159570 1.2345010 1.2500806 1.3052614 1.3738231 1.4201876 1.4432744 1.4984408 1.5228431 1.5915691 1.6313916 1.6580106 1.6768540 1.7535865 1.7938815 1.8098520 1.8299329 1.9022187 1.9366204 1.9696787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.810 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.18000 1960 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855394 -3.3854612 -3.3796590 -3.3795816 -3.3761793 -3.3761618 -2.0033839 -2.0033629 -2.0031764 -2.0031674 -2.0029086 -2.0028951 -2.0023929 -2.0023588 -2.0021434 -2.0020666 -1.4516367 -0.4088525 -0.4039276 -0.3639672 -0.2116596 -0.1994041 0.1863271 0.2047271 0.3206883 0.3269974 0.3572357 0.3920832 0.3935752 0.4087908 0.4129036 0.4437827 0.4715304 0.4763475 0.4899344 0.5021029 0.5674090 0.5724759 0.8075205 0.8738280 0.9134209 0.9524759 0.9931935 1.0246487 1.0691714 1.1322453 1.1691113 1.1786570 1.1923455 1.1944684 1.2100080 1.2163246 1.2250727 1.2488462 1.3075615 1.3748758 1.4393946 1.4552921 1.5029608 1.5227539 1.5999452 1.6383262 1.6587678 1.6703618 1.7535225 1.7923538 1.8022220 1.8101678 1.9160399 1.9350869 1.9692762 1.9880611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.44000 0.18000 1961 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855838 -3.3854668 -3.3796554 -3.3795393 -3.3761838 -3.3761575 -2.0034115 -2.0033652 -2.0031793 -2.0031741 -2.0029190 -2.0028981 -2.0023975 -2.0023604 -2.0021514 -2.0020682 -1.4515680 -0.4074305 -0.4055994 -0.3638258 -0.2115896 -0.1991013 0.1852816 0.2054438 0.3203456 0.3260096 0.3575757 0.3919696 0.3936221 0.4087455 0.4129545 0.4512029 0.4654869 0.4784307 0.4862391 0.4984964 0.5671561 0.5708871 0.8071366 0.8735054 0.9277153 0.9455468 1.0059945 1.0236278 1.0591257 1.1292323 1.1699988 1.1834882 1.1904846 1.1917916 1.2105439 1.2158050 1.2204188 1.2482156 1.3086594 1.3752636 1.4524495 1.4624960 1.5033327 1.5205101 1.6095589 1.6244199 1.6671068 1.6733352 1.7611376 1.7865053 1.7908337 1.8006305 1.9283728 1.9350400 1.9700394 1.9783218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.18000 1962 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848788 -3.3848705 -3.3801214 -3.3801129 -3.3767066 -3.3756801 -2.0032479 -2.0031845 -2.0031645 -2.0031582 -2.0031550 -2.0030700 -2.0022769 -2.0022408 -2.0021742 -2.0021280 -1.4603338 -0.4012308 -0.3700579 -0.3570666 -0.3000580 -0.1815481 0.2070882 0.2963253 0.3068013 0.3106818 0.3556598 0.3678122 0.3761171 0.4560709 0.4581470 0.4933302 0.5064004 0.5071883 0.5536270 0.6164023 0.6898657 0.7147562 0.7185467 0.8272263 0.8511300 0.8964310 0.9210760 0.9559392 0.9839485 0.9915283 1.0823960 1.1261568 1.1349628 1.1527365 1.1558365 1.1861356 1.1907910 1.2162253 1.2546056 1.2645021 1.3017116 1.3728255 1.3846965 1.4927478 1.5705204 1.5928847 1.6008285 1.6141425 1.6465428 1.6740553 1.8105581 1.9091257 1.9584464 1.9925491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.18000 1963 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849611 -3.3848653 -3.3801249 -3.3800302 -3.3767157 -3.3756719 -2.0032556 -2.0031904 -2.0031633 -2.0031561 -2.0031496 -2.0030894 -2.0022684 -2.0022568 -2.0021789 -2.0021283 -1.4604782 -0.4019942 -0.3662407 -0.3576805 -0.3031571 -0.1807518 0.2046365 0.2966673 0.3073985 0.3110878 0.3543639 0.3705430 0.3776026 0.4562818 0.4575409 0.4944567 0.5087229 0.5112713 0.5498711 0.6193374 0.6896580 0.7147542 0.7232431 0.8194827 0.8532320 0.8942686 0.9144885 0.9565547 0.9768382 0.9904169 1.0904063 1.1229841 1.1447705 1.1494594 1.1626350 1.1863710 1.1932978 1.2116615 1.2511551 1.2593274 1.2997066 1.3758973 1.4010145 1.4823090 1.5670817 1.5777397 1.5993132 1.6061374 1.6335475 1.6685229 1.8222674 1.9110378 1.9657327 1.9998342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.94000 0.18000 1964 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850048 -3.3848607 -3.3801286 -3.3799863 -3.3767202 -3.3756680 -2.0032421 -2.0031868 -2.0031795 -2.0031613 -2.0031589 -2.0030897 -2.0022634 -2.0022549 -2.0021828 -2.0021222 -1.4605510 -0.4023807 -0.3634427 -0.3587763 -0.3048008 -0.1803455 0.2033847 0.2967095 0.3074967 0.3116733 0.3536800 0.3713337 0.3789592 0.4564114 0.4572031 0.4950334 0.5097218 0.5140501 0.5474137 0.6209350 0.6889581 0.7141930 0.7273845 0.8143785 0.8550638 0.8930457 0.9116190 0.9563234 0.9711175 0.9918517 1.0977172 1.1165596 1.1475376 1.1479308 1.1756340 1.1856071 1.1907750 1.2095266 1.2493879 1.2560624 1.2985460 1.3758633 1.4162596 1.4732475 1.5606837 1.5734860 1.5962816 1.6023243 1.6284788 1.6658712 1.8288431 1.9125188 1.9705867 1.9985164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1162.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.08000 0.20000 1965 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849114 -3.3840173 -3.3809860 -3.3801009 -3.3766115 -3.3757667 -2.0032631 -2.0032338 -2.0031815 -2.0031575 -2.0031479 -2.0030779 -2.0023211 -2.0022874 -2.0021719 -2.0021270 -1.4588214 -0.3953931 -0.3905026 -0.3603555 -0.2740638 -0.1897837 0.2292783 0.2801010 0.3100375 0.3154413 0.3290068 0.3674730 0.3738375 0.4524975 0.4619374 0.4818252 0.4822595 0.4893541 0.5706071 0.5924959 0.6661067 0.6875748 0.7495197 0.8426835 0.8644999 0.9115058 0.9530631 0.9722776 0.9939298 1.0230882 1.0572760 1.0954953 1.1060241 1.1412045 1.1628417 1.1866202 1.2185956 1.2447704 1.2773491 1.2864437 1.2946414 1.3377704 1.3849009 1.4991400 1.5638562 1.6195598 1.6765888 1.7005411 1.7257560 1.7448466 1.7835849 1.8504469 1.8958214 1.9483286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1374.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.22000 0.10000 0.20000 1966 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849421 -3.3837382 -3.3812689 -3.3800768 -3.3765829 -3.3757934 -2.0032620 -2.0032443 -2.0031897 -2.0031582 -2.0031465 -2.0030813 -2.0023279 -2.0022474 -2.0021757 -2.0021116 -1.4583662 -0.3977260 -0.3899326 -0.3623726 -0.2678161 -0.1918272 0.2327343 0.2770658 0.3118194 0.3151571 0.3211084 0.3705102 0.3734125 0.4507765 0.4613789 0.4779137 0.4786446 0.4853617 0.5717858 0.5883712 0.6574097 0.6825289 0.7601105 0.8462359 0.8662777 0.9075549 0.9503276 0.9753174 1.0008773 1.0281362 1.0574246 1.0892371 1.1091115 1.1524680 1.1652343 1.1907754 1.2280908 1.2518638 1.2783985 1.2852052 1.2980333 1.3404438 1.3898592 1.4899148 1.5448783 1.6277027 1.6911807 1.7127524 1.7517459 1.7657820 1.7945495 1.8292326 1.8810660 1.9401584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.12000 0.20000 1967 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849758 -3.3834359 -3.3815758 -3.3800507 -3.3765520 -3.3758217 -2.0032641 -2.0032543 -2.0031831 -2.0031592 -2.0031341 -2.0030817 -2.0023063 -2.0022530 -2.0021678 -2.0021034 -1.4578746 -0.4011731 -0.3877658 -0.3646820 -0.2615114 -0.1938676 0.2336423 0.2764394 0.3045529 0.3158803 0.3219511 0.3721928 0.3740455 0.4482860 0.4598281 0.4742058 0.4753853 0.4815898 0.5721837 0.5848986 0.6489616 0.6774050 0.7700712 0.8473491 0.8707365 0.8997507 0.9486363 0.9748321 0.9991416 1.0435885 1.0545032 1.0909840 1.1180162 1.1636265 1.1724287 1.1947129 1.2365427 1.2592515 1.2760995 1.2848534 1.3053691 1.3446185 1.3951779 1.4775514 1.5237224 1.6350630 1.6940968 1.7391580 1.7664164 1.7887194 1.8058129 1.8141396 1.8728732 1.9278427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.14000 0.20000 1968 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3831150 -3.3819019 -3.3800229 -3.3765188 -3.3758521 -2.0032725 -2.0032655 -2.0031820 -2.0031629 -2.0031179 -2.0030566 -2.0023192 -2.0022612 -2.0021749 -2.0021029 -1.4573548 -0.4044802 -0.3852618 -0.3672199 -0.2552627 -0.1958282 0.2315522 0.2779500 0.2945522 0.3190325 0.3247373 0.3709982 0.3771372 0.4449361 0.4572110 0.4709720 0.4721588 0.4783480 0.5718989 0.5819206 0.6412332 0.6718760 0.7784625 0.8467229 0.8762296 0.8921029 0.9461159 0.9698705 0.9961264 1.0490210 1.0679108 1.1038424 1.1260628 1.1680753 1.1876254 1.1987544 1.2452716 1.2620372 1.2768549 1.2861494 1.3137598 1.3499304 1.4006519 1.4620996 1.5022568 1.6419468 1.6961347 1.7585630 1.7665574 1.8050272 1.8126840 1.8270673 1.8716124 1.9192591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.16000 0.20000 1969 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850477 -3.3827809 -3.3822429 -3.3799943 -3.3764851 -3.3758838 -2.0032950 -2.0032835 -2.0031968 -2.0031638 -2.0030986 -2.0030407 -2.0023127 -2.0022648 -2.0021673 -2.0021118 -1.4568152 -0.4074262 -0.3826651 -0.3699285 -0.2491719 -0.1976412 0.2273000 0.2759910 0.2902062 0.3225412 0.3280549 0.3692145 0.3803136 0.4408322 0.4536587 0.4676875 0.4690795 0.4759856 0.5710167 0.5790925 0.6346213 0.6654462 0.7844127 0.8471247 0.8728962 0.8950308 0.9402764 0.9589199 0.9998561 1.0538170 1.0887248 1.1212363 1.1340791 1.1716198 1.1994760 1.2051750 1.2525063 1.2614137 1.2829929 1.2879419 1.3224069 1.3565693 1.4059376 1.4444420 1.4817150 1.6483495 1.6974344 1.7409112 1.7834319 1.8142097 1.8285004 1.8487081 1.8735887 1.9219084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.18000 0.20000 1970 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850854 -3.3825922 -3.3824394 -3.3799649 -3.3764500 -3.3759159 -2.0033064 -2.0032878 -2.0031966 -2.0031609 -2.0030944 -2.0030389 -2.0023175 -2.0022899 -2.0021677 -2.0021150 -1.4562646 -0.4099406 -0.3800862 -0.3727519 -0.2433301 -0.1992496 0.2220575 0.2669579 0.2943232 0.3262052 0.3317690 0.3670346 0.3833761 0.4362221 0.4494303 0.4639669 0.4662687 0.4746299 0.5694622 0.5760769 0.6293680 0.6575628 0.7878930 0.8501242 0.8644741 0.9047670 0.9289068 0.9491183 1.0106098 1.0618277 1.1091772 1.1378022 1.1451574 1.1756624 1.2034208 1.2145701 1.2500173 1.2703335 1.2886189 1.2927371 1.3307149 1.3653920 1.4104782 1.4272783 1.4625324 1.6541423 1.6936864 1.7265707 1.7944978 1.8141340 1.8480485 1.8648176 1.8847771 1.9353609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.20000 0.20000 1971 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851223 -3.3829442 -3.3820945 -3.3799350 -3.3764148 -3.3759480 -2.0033116 -2.0032910 -2.0031863 -2.0031679 -2.0030730 -2.0030019 -2.0023134 -2.0022877 -2.0021611 -2.0021047 -1.4557118 -0.4119919 -0.3776551 -0.3755891 -0.2378188 -0.2006128 0.2166736 0.2565734 0.3005038 0.3298557 0.3358036 0.3646603 0.3862090 0.4313819 0.4448005 0.4598384 0.4638523 0.4740491 0.5668240 0.5729648 0.6253908 0.6478465 0.7901449 0.8536833 0.8586634 0.9103791 0.9180531 0.9453277 1.0251843 1.0721098 1.1268503 1.1495532 1.1616178 1.1813798 1.2064660 1.2199814 1.2451986 1.2778579 1.2949940 1.3022702 1.3376176 1.3759387 1.4089827 1.4195979 1.4454727 1.6574625 1.6814407 1.7247966 1.8000164 1.8139825 1.8504024 1.8848730 1.9047396 1.9508850 1.9961891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1011.467 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.34000 0.22000 0.20000 1972 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851600 -3.3832946 -3.3817532 -3.3799063 -3.3763799 -3.3759800 -2.0033240 -2.0032995 -2.0031867 -2.0031695 -2.0030488 -2.0029928 -2.0023286 -2.0023007 -2.0021527 -2.0021034 -1.4551654 -0.4135697 -0.3786852 -0.3751465 -0.2327071 -0.2017113 0.2116815 0.2463644 0.3067890 0.3332973 0.3399140 0.3624974 0.3886771 0.4265345 0.4400203 0.4554912 0.4619338 0.4739596 0.5625115 0.5702040 0.6221536 0.6363182 0.7926602 0.8496534 0.8631930 0.8983984 0.9224102 0.9485612 1.0416684 1.0840087 1.1397052 1.1619245 1.1731438 1.1916711 1.2091706 1.2199259 1.2420656 1.2794012 1.2999978 1.3153281 1.3421799 1.3854001 1.4042555 1.4241740 1.4333679 1.6492177 1.6764107 1.7293990 1.7967141 1.8177518 1.8491456 1.8982164 1.9208574 1.9608156 1.9870233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 649.304 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.24000 0.20000 1973 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851966 -3.3836353 -3.3814204 -3.3798767 -3.3763451 -3.3760113 -2.0033274 -2.0033004 -2.0031783 -2.0031658 -2.0030287 -2.0029784 -2.0023196 -2.0022933 -2.0021464 -2.0020966 -1.4546342 -0.4146771 -0.3815893 -0.3730223 -0.2280494 -0.2025441 0.2074218 0.2366825 0.3125592 0.3362712 0.3435109 0.3613927 0.3906776 0.4218684 0.4353301 0.4511370 0.4606460 0.4741710 0.5567175 0.5676703 0.6186078 0.6237037 0.7960926 0.8466932 0.8669108 0.8902102 0.9239818 0.9587757 1.0588108 1.0973820 1.1488126 1.1743240 1.1783675 1.1999543 1.2127268 1.2187091 1.2419401 1.2782015 1.3043216 1.3237649 1.3475927 1.3830884 1.4141530 1.4294771 1.4343132 1.6323247 1.6811639 1.7356260 1.7884108 1.8234881 1.8437606 1.8991020 1.9287230 1.9655225 1.9828214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.26000 0.20000 1974 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852324 -3.3839648 -3.3811016 -3.3798492 -3.3763126 -3.3760415 -2.0033506 -2.0033140 -2.0031850 -2.0031665 -2.0030175 -2.0029803 -2.0023310 -2.0022992 -2.0021477 -2.0020923 -1.4541263 -0.4153288 -0.3844818 -0.3711060 -0.2238880 -0.2031268 0.2041010 0.2276854 0.3174667 0.3382498 0.3458470 0.3626038 0.3921086 0.4175274 0.4309262 0.4469358 0.4600607 0.4745429 0.5500109 0.5647829 0.6091699 0.6156595 0.8002080 0.8469897 0.8650148 0.8904994 0.9250906 0.9721219 1.0755401 1.1113825 1.1559060 1.1805531 1.1830205 1.1978068 1.2097094 1.2253383 1.2455125 1.2760055 1.3087757 1.3267812 1.3482677 1.3822418 1.4250028 1.4404688 1.4488965 1.6158490 1.6880228 1.7409242 1.7798428 1.8211111 1.8362690 1.8950550 1.9320449 1.9519966 1.9928869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.20000 1975 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852656 -3.3842748 -3.3808012 -3.3798232 -3.3762819 -3.3760699 -2.0033638 -2.0033204 -2.0031839 -2.0031656 -2.0029871 -2.0029625 -2.0023278 -2.0022987 -2.0021423 -2.0020797 -1.4536493 -0.4155490 -0.3873149 -0.3694384 -0.2202581 -0.2034778 0.2018255 0.2194765 0.3212658 0.3384830 0.3473971 0.3664234 0.3929767 0.4136418 0.4269547 0.4430712 0.4602325 0.4749916 0.5428054 0.5607882 0.5965245 0.6103077 0.8044461 0.8498935 0.8626722 0.8944316 0.9285541 0.9862402 1.0912349 1.1246797 1.1615314 1.1797600 1.1820719 1.1979404 1.2073342 1.2253216 1.2529178 1.2756005 1.3131590 1.3288522 1.3405228 1.3928249 1.4308075 1.4604276 1.4703685 1.6021854 1.6950887 1.7422499 1.7750518 1.8000335 1.8398010 1.8881295 1.9263500 1.9441532 1.9977949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.20000 1976 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852964 -3.3845617 -3.3805244 -3.3797993 -3.3762538 -3.3760961 -2.0033803 -2.0033342 -2.0031841 -2.0031690 -2.0029788 -2.0029556 -2.0023424 -2.0023064 -2.0021437 -2.0020812 -1.4532106 -0.4153706 -0.3900658 -0.3680287 -0.2172007 -0.2036034 0.2005995 0.2121348 0.3237463 0.3371288 0.3490897 0.3717621 0.3933659 0.4103291 0.4234798 0.4397162 0.4611563 0.4754414 0.5353562 0.5545352 0.5859929 0.6039855 0.8082447 0.8524844 0.8659327 0.8984427 0.9352692 0.9998765 1.1046948 1.1340025 1.1639773 1.1745610 1.1792518 1.2009319 1.2057756 1.2215862 1.2561054 1.2793039 1.3070976 1.3333145 1.3424179 1.4051962 1.4385333 1.4797209 1.4976276 1.5922662 1.7000354 1.7384047 1.7688511 1.7821453 1.8433897 1.8787042 1.9077232 1.9502529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 957.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.32000 0.20000 1977 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853238 -3.3848188 -3.3802756 -3.3797773 -3.3762281 -3.3761198 -2.0033939 -2.0033401 -2.0031778 -2.0031701 -2.0029518 -2.0029411 -2.0023613 -2.0023209 -2.0021601 -2.0020848 -1.4528166 -0.4148324 -0.3927178 -0.3668715 -0.2147708 -0.2034827 0.2002972 0.2057632 0.3247607 0.3352380 0.3508419 0.3775883 0.3934529 0.4077637 0.4204916 0.4370926 0.4627822 0.4758277 0.5277977 0.5452646 0.5789280 0.5969868 0.8109549 0.8558725 0.8727326 0.9039310 0.9444855 1.0118562 1.1124605 1.1372013 1.1642017 1.1702207 1.1801526 1.2009073 1.2068309 1.2177174 1.2543372 1.2845938 1.2929597 1.3450552 1.3513265 1.4144788 1.4506303 1.4967600 1.5281641 1.5868043 1.6995291 1.7314057 1.7492008 1.7844930 1.8428703 1.8707189 1.8907237 1.9551847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.20000 1978 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853481 -3.3850443 -3.3800581 -3.3797582 -3.3762058 -3.3761406 -2.0034052 -2.0033452 -2.0031771 -2.0031685 -2.0029390 -2.0029313 -2.0023689 -2.0023437 -2.0021606 -2.0020839 -1.4524730 -0.4139782 -0.3952607 -0.3659511 -0.2130198 -0.2030856 0.1995076 0.2016455 0.3244335 0.3334377 0.3524366 0.3830282 0.3934100 0.4062500 0.4179386 0.4354909 0.4650147 0.4760616 0.5201363 0.5339903 0.5748052 0.5899306 0.8121476 0.8628066 0.8776978 0.9135961 0.9549417 1.0204602 1.1088610 1.1429712 1.1577480 1.1708202 1.1840176 1.2000731 1.2063655 1.2152939 1.2509664 1.2746176 1.2933265 1.3578591 1.3645673 1.4213744 1.4653691 1.5101786 1.5599701 1.5860958 1.6919389 1.7133753 1.7444613 1.7882276 1.8379117 1.8593361 1.8848861 1.9558966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.20000 1979 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853683 -3.3852346 -3.3798755 -3.3797423 -3.3761867 -3.3761581 -2.0034252 -2.0033438 -2.0031785 -2.0031714 -2.0029292 -2.0029257 -2.0023750 -2.0023539 -2.0021455 -2.0020848 -1.4521850 -0.4128527 -0.3976886 -0.3652452 -0.2119296 -0.2024368 0.1954062 0.2023856 0.3233177 0.3317353 0.3537927 0.3871096 0.3933634 0.4061725 0.4157994 0.4353633 0.4677097 0.4760169 0.5121096 0.5227009 0.5723894 0.5834429 0.8121270 0.8733841 0.8797291 0.9268901 0.9656797 1.0239267 1.1000926 1.1462423 1.1538397 1.1725379 1.1863365 1.1984411 1.2055497 1.2151399 1.2473413 1.2604572 1.2983730 1.3680827 1.3823838 1.4284610 1.4792793 1.5189077 1.5852444 1.5960864 1.6789703 1.6943957 1.7466685 1.7900725 1.8313093 1.8450855 1.8890262 1.9509179 1.9818757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.20000 1980 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853851 -3.3853848 -3.3797303 -3.3797295 -3.3761717 -3.3761714 -2.0034010 -2.0033531 -2.0031776 -2.0031661 -2.0029211 -2.0029163 -2.0023745 -2.0023719 -2.0021453 -2.0020820 -1.4519566 -0.4115002 -0.3999984 -0.3647292 -0.2113640 -0.2016682 0.1919131 0.2037737 0.3220774 0.3299991 0.3548799 0.3892265 0.3933565 0.4073749 0.4141263 0.4373276 0.4705555 0.4755031 0.5033712 0.5132504 0.5709044 0.5780193 0.8115318 0.8800959 0.8867487 0.9399035 0.9763783 1.0223134 1.0906936 1.1384986 1.1626835 1.1715843 1.1869882 1.1966553 1.2064339 1.2157704 1.2414868 1.2506745 1.3024079 1.3753357 1.4025650 1.4371030 1.4894050 1.5225730 1.5921804 1.6252583 1.6629038 1.6823605 1.7483735 1.7914117 1.8204472 1.8348513 1.8965772 1.9397224 1.9723525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.20000 1981 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854946 -3.3853963 -3.3797203 -3.3796239 -3.3761814 -3.3761602 -2.0033830 -2.0033554 -2.0031771 -2.0031623 -2.0029113 -2.0029102 -2.0023905 -2.0023561 -2.0021452 -2.0020688 -1.4517912 -0.4099656 -0.4021840 -0.3643799 -0.2111270 -0.2009659 0.1893917 0.2051200 0.3211332 0.3283351 0.3556738 0.3899032 0.3933786 0.4086537 0.4130910 0.4417618 0.4714485 0.4754974 0.4950900 0.5062466 0.5700067 0.5739781 0.8108541 0.8800042 0.9016117 0.9468952 0.9880083 1.0190490 1.0793148 1.1336786 1.1693294 1.1720421 1.1871649 1.1947585 1.2082773 1.2158670 1.2318236 1.2475597 1.3053056 1.3797693 1.4230045 1.4468330 1.4941398 1.5212747 1.5983332 1.6428796 1.6572225 1.6762529 1.7510203 1.7931945 1.8084353 1.8220707 1.9060547 1.9306008 1.9683497 1.9878579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.20000 1982 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855609 -3.3854042 -3.3797146 -3.3795604 -3.3761879 -3.3761539 -2.0034154 -2.0033584 -2.0031824 -2.0031700 -2.0029202 -2.0029112 -2.0023935 -2.0023578 -2.0021496 -2.0020720 -1.4516909 -0.4083108 -0.4042157 -0.3641788 -0.2110515 -0.2004844 0.1878728 0.2060843 0.3206226 0.3270641 0.3561579 0.3899923 0.3934101 0.4091399 0.4127524 0.4480697 0.4672084 0.4775685 0.4899020 0.5014757 0.5695339 0.5714817 0.8103637 0.8798086 0.9167483 0.9440683 1.0004038 1.0173014 1.0671350 1.1309769 1.1716802 1.1778815 1.1858107 1.1920997 1.2091273 1.2150288 1.2243470 1.2464489 1.3069825 1.3820871 1.4402732 1.4553688 1.4937169 1.5167951 1.6037354 1.6346768 1.6689716 1.6783709 1.7591815 1.7941128 1.7983284 1.8047802 1.9158812 1.9272882 1.9656483 1.9772329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.20000 1983 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855828 -3.3854066 -3.3797127 -3.3795388 -3.3761897 -3.3761515 -2.0034076 -2.0033582 -2.0031719 -2.0031682 -2.0029208 -2.0028981 -2.0023956 -2.0023582 -2.0021513 -2.0020660 -1.4516574 -0.4070419 -0.4056079 -0.3641131 -0.2110373 -0.2003138 0.1873662 0.2064344 0.3204776 0.3265777 0.3563206 0.3899757 0.3934251 0.4091853 0.4127304 0.4526252 0.4630494 0.4786271 0.4884170 0.4996316 0.5694128 0.5706181 0.8101882 0.8797256 0.9272758 0.9371511 1.0070070 1.0167160 1.0610148 1.1299750 1.1740157 1.1803121 1.1849995 1.1903446 1.2091560 1.2150181 1.2218613 1.2461664 1.3075510 1.3827746 1.4479302 1.4590452 1.4920683 1.5142329 1.6061902 1.6307670 1.6697353 1.6834070 1.7714696 1.7830866 1.7964257 1.7986214 1.9209818 1.9265846 1.9646007 1.9725445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1252.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.20000 1984 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848284 -3.3848164 -3.3801771 -3.3801650 -3.3766942 -3.3756910 -2.0032479 -2.0031801 -2.0031649 -2.0031524 -2.0031501 -2.0030685 -2.0022781 -2.0022387 -2.0021746 -2.0021282 -1.4601387 -0.4005932 -0.3742087 -0.3567836 -0.2954949 -0.1830901 0.2108750 0.2944662 0.3065411 0.3105811 0.3573479 0.3633539 0.3751042 0.4555822 0.4592793 0.4918012 0.5024168 0.5038820 0.5579150 0.6126525 0.6867640 0.7108705 0.7183867 0.8333769 0.8499756 0.9012732 0.9330039 0.9535486 0.9856416 0.9997420 1.0750437 1.1199562 1.1236227 1.1558554 1.1571978 1.1828320 1.1894814 1.2233102 1.2591112 1.2696286 1.3045339 1.3653080 1.3765544 1.4974068 1.5732901 1.6087359 1.6113646 1.6219996 1.6644733 1.6830302 1.7940914 1.9043722 1.9435263 1.9786865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.20000 1985 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849293 -3.3848105 -3.3801804 -3.3800632 -3.3767054 -3.3756809 -2.0032476 -2.0031842 -2.0031666 -2.0031536 -2.0031434 -2.0030683 -2.0022770 -2.0022453 -2.0021746 -2.0021287 -1.4603144 -0.4015292 -0.3700166 -0.3574397 -0.2989445 -0.1821154 0.2079314 0.2954963 0.3067115 0.3109566 0.3557558 0.3668135 0.3767876 0.4560614 0.4584215 0.4932108 0.5053122 0.5079828 0.5536928 0.6170110 0.6851527 0.7118883 0.7220796 0.8271240 0.8512700 0.8994719 0.9231112 0.9544477 0.9797992 0.9977285 1.0820437 1.1172172 1.1406122 1.1497171 1.1593256 1.1831492 1.1928313 1.2180756 1.2558457 1.2648654 1.3029723 1.3675143 1.3934458 1.4871024 1.5699412 1.5887363 1.6106838 1.6146464 1.6495535 1.6769052 1.8065876 1.9042228 1.9525016 1.9913875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.20000 1986 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849945 -3.3848036 -3.3801865 -3.3799977 -3.3767124 -3.3756751 -2.0032408 -2.0031919 -2.0031756 -2.0031599 -2.0031515 -2.0030900 -2.0022594 -2.0022520 -2.0021810 -2.0021260 -1.4604210 -0.4021019 -0.3665007 -0.3586927 -0.3011434 -0.1815151 0.2061134 0.2958561 0.3066620 0.3116875 0.3547412 0.3681522 0.3786166 0.4565413 0.4576888 0.4940727 0.5067646 0.5115479 0.5502975 0.6200665 0.6829465 0.7114904 0.7271028 0.8210214 0.8541800 0.8986987 0.9167579 0.9547555 0.9723539 0.9997052 1.0898848 1.1112917 1.1456992 1.1497835 1.1684619 1.1821500 1.1922247 1.2140740 1.2540262 1.2610478 1.3016422 1.3669673 1.4124456 1.4763235 1.5646209 1.5787411 1.6015185 1.6154180 1.6421379 1.6726847 1.8157897 1.9037651 1.9594779 1.9941721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 818.207 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.20000 1987 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850163 -3.3848014 -3.3801884 -3.3799762 -3.3767146 -3.3756728 -2.0032606 -2.0031867 -2.0031750 -2.0031593 -2.0031579 -2.0030801 -2.0022709 -2.0022417 -2.0021798 -2.0021319 -1.4604567 -0.4022945 -0.3647883 -0.3596250 -0.3019003 -0.1813124 0.2054986 0.2959333 0.3066164 0.3120230 0.3543893 0.3684701 0.3793702 0.4569999 0.4571425 0.4943552 0.5072456 0.5129600 0.5489418 0.6211836 0.6819803 0.7113887 0.7291283 0.8185720 0.8555238 0.8985321 0.9145283 0.9546136 0.9696831 1.0005592 1.0949194 1.1067557 1.1445810 1.1511532 1.1767452 1.1835569 1.1867491 1.2130814 1.2534547 1.2594876 1.3010765 1.3666841 1.4218173 1.4705290 1.5600485 1.5783861 1.5966415 1.6158862 1.6401150 1.6711688 1.8191674 1.9036373 1.9620794 1.9934306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.08000 0.22000 1988 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848571 -3.3838877 -3.3811183 -3.3801581 -3.3765905 -3.3757862 -2.0032657 -2.0032370 -2.0031781 -2.0031544 -2.0031498 -2.0030657 -2.0023155 -2.0022795 -2.0021620 -2.0021233 -1.4585244 -0.3982270 -0.3906950 -0.3598316 -0.2692301 -0.1918555 0.2328693 0.2771124 0.3113895 0.3153812 0.3241244 0.3701766 0.3717235 0.4507956 0.4625267 0.4792513 0.4792653 0.4860907 0.5748255 0.5867588 0.6658011 0.6820491 0.7534243 0.8446516 0.8639762 0.9087160 0.9566721 0.9714312 1.0044494 1.0247281 1.0586201 1.0945616 1.0995248 1.1433367 1.1682362 1.1857273 1.2277539 1.2514151 1.2779734 1.2852348 1.2959074 1.3413047 1.3823560 1.4969624 1.5616704 1.6224914 1.6830789 1.7034275 1.7406500 1.7553680 1.7956949 1.8434941 1.8816418 1.9436773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.10000 0.22000 1989 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848900 -3.3835968 -3.3814138 -3.3801331 -3.3765607 -3.3758140 -2.0032843 -2.0032497 -2.0031933 -2.0031550 -2.0031452 -2.0030806 -2.0023263 -2.0022627 -2.0021696 -2.0021172 -1.4580622 -0.4017183 -0.3887315 -0.3618026 -0.2631207 -0.1938947 0.2348542 0.2753557 0.3095701 0.3147601 0.3207649 0.3709907 0.3734432 0.4486601 0.4613529 0.4753879 0.4759950 0.4824776 0.5754230 0.5833395 0.6568566 0.6772830 0.7634862 0.8508043 0.8636697 0.9024588 0.9539086 0.9766786 1.0008665 1.0377750 1.0584253 1.0870446 1.1063761 1.1585887 1.1707519 1.1898754 1.2380060 1.2571262 1.2763419 1.2846357 1.3007005 1.3445069 1.3889956 1.4860456 1.5393744 1.6294497 1.6901048 1.7241687 1.7653882 1.7703699 1.8076661 1.8270005 1.8709299 1.9372043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.12000 0.22000 1990 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849241 -3.3832841 -3.3817306 -3.3801058 -3.3765287 -3.3758433 -2.0032805 -2.0032595 -2.0031923 -2.0031547 -2.0031266 -2.0030742 -2.0023100 -2.0022530 -2.0021701 -2.0021082 -1.4575686 -0.4051679 -0.3863186 -0.3640703 -0.2569980 -0.1958915 0.2338908 0.2759826 0.3003319 0.3171876 0.3230098 0.3699433 0.3767184 0.4457093 0.4591068 0.4721739 0.4727254 0.4791781 0.5748976 0.5809176 0.6481730 0.6724061 0.7721219 0.8521756 0.8692449 0.8940303 0.9524990 0.9765258 0.9959027 1.0449514 1.0635772 1.0947094 1.1142751 1.1702043 1.1792608 1.1941913 1.2478398 1.2606249 1.2751873 1.2854655 1.3079791 1.3491720 1.3963470 1.4720749 1.5161472 1.6354943 1.6937152 1.7499913 1.7654096 1.7982019 1.8161029 1.8197628 1.8688584 1.9283916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.14000 0.22000 1991 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849598 -3.3829560 -3.3820645 -3.3800775 -3.3764950 -3.3758744 -2.0032929 -2.0032719 -2.0031819 -2.0031601 -2.0031070 -2.0030483 -2.0023128 -2.0022591 -2.0021699 -2.0020996 -1.4570516 -0.4082845 -0.3837632 -0.3665715 -0.2509728 -0.1977742 0.2303575 0.2764772 0.2930954 0.3202311 0.3261725 0.3684753 0.3799902 0.4419433 0.4558880 0.4692490 0.4695598 0.4764846 0.5734394 0.5791114 0.6403288 0.6668993 0.7785242 0.8512207 0.8755143 0.8890282 0.9490640 0.9706223 0.9933115 1.0469246 1.0809088 1.1089053 1.1236926 1.1739382 1.1936161 1.1995588 1.2548401 1.2611759 1.2792259 1.2869918 1.3161449 1.3551677 1.4040230 1.4555132 1.4937082 1.6409077 1.6971692 1.7490881 1.7749481 1.8178930 1.8228361 1.8316291 1.8716679 1.9251474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 890.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.16000 0.22000 1992 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3826176 -3.3824105 -3.3800482 -3.3764608 -3.3759064 -2.0033044 -2.0032876 -2.0031993 -2.0031617 -2.0030902 -2.0030519 -2.0023175 -2.0022678 -2.0021735 -2.0021092 -1.4565199 -0.4109764 -0.3811878 -0.3692495 -0.2451424 -0.1994820 0.2254185 0.2710077 0.2934504 0.3235211 0.3297869 0.3666143 0.3831609 0.4375453 0.4519344 0.4660590 0.4666342 0.4746729 0.5712801 0.5773252 0.6337413 0.6601881 0.7824817 0.8519547 0.8702287 0.8977454 0.9394473 0.9620451 0.9983894 1.0533915 1.0991718 1.1237317 1.1367472 1.1769159 1.1999500 1.2095212 1.2504621 1.2712157 1.2845101 1.2896179 1.3246143 1.3628881 1.4116267 1.4380048 1.4729263 1.6456777 1.6996389 1.7306016 1.7904039 1.8165014 1.8456898 1.8519340 1.8740191 1.9313142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.18000 0.22000 1993 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850346 -3.3827611 -3.3822735 -3.3800178 -3.3764254 -3.3759386 -2.0033062 -2.0032894 -2.0031871 -2.0031560 -2.0030737 -2.0030126 -2.0023031 -2.0022711 -2.0021593 -2.0021049 -1.4559818 -0.4132011 -0.3786799 -0.3720486 -0.2395915 -0.2009677 0.2200621 0.2617104 0.2985233 0.3269216 0.3337201 0.3644946 0.3861301 0.4327995 0.4475097 0.4624105 0.4640635 0.4737375 0.5682575 0.5752864 0.6285971 0.6517792 0.7849071 0.8545589 0.8630791 0.9095745 0.9256806 0.9560501 1.0095743 1.0629504 1.1144352 1.1390221 1.1532644 1.1802578 1.2034593 1.2175299 1.2445159 1.2798236 1.2899345 1.2970411 1.3324239 1.3728065 1.4178742 1.4241487 1.4542827 1.6499653 1.6934980 1.7203771 1.8013419 1.8128456 1.8561556 1.8725477 1.8859544 1.9415312 1.9967187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.20000 0.22000 1994 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850722 -3.3831132 -3.3819298 -3.3799886 -3.3763904 -3.3759709 -2.0033165 -2.0032933 -2.0031840 -2.0031679 -2.0030507 -2.0029992 -2.0023059 -2.0022917 -2.0021538 -2.0021006 -1.4554460 -0.4149395 -0.3763913 -0.3748401 -0.2343916 -0.2022059 0.2149164 0.2518379 0.3045637 0.3302721 0.3377946 0.3623913 0.3887667 0.4279630 0.4428338 0.4584240 0.4619637 0.4734140 0.5640649 0.5729947 0.6246800 0.6414940 0.7873130 0.8531294 0.8627505 0.9063423 0.9259202 0.9538020 1.0240813 1.0745106 1.1255124 1.1552088 1.1695805 1.1844052 1.2066471 1.2194616 1.2397474 1.2820940 1.2944325 1.3094284 1.3383878 1.3831557 1.4126129 1.4282557 1.4395937 1.6521817 1.6781331 1.7226742 1.8058598 1.8108767 1.8532491 1.8893689 1.9021804 1.9496346 1.9892510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.22000 0.22000 1995 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851089 -3.3834595 -3.3815919 -3.3799591 -3.3763558 -3.3760027 -2.0033265 -2.0032998 -2.0031870 -2.0031659 -2.0030307 -2.0029817 -2.0023066 -2.0022947 -2.0021471 -2.0020960 -1.4549209 -0.4161873 -0.3779663 -0.3739940 -0.2295971 -0.2031915 0.2103761 0.2422309 0.3104283 0.3333435 0.3416299 0.3608797 0.3909435 0.4232455 0.4381332 0.4543139 0.4604832 0.4734775 0.5586711 0.5704350 0.6213447 0.6296503 0.7907297 0.8487697 0.8669734 0.8953513 0.9322897 0.9585400 1.0403546 1.0875165 1.1342592 1.1699018 1.1790787 1.1931920 1.2103632 1.2155606 1.2375236 1.2815561 1.2977248 1.3188886 1.3445674 1.3863752 1.4168294 1.4329393 1.4374594 1.6446382 1.6713089 1.7282660 1.7964993 1.8199878 1.8432450 1.8943599 1.9133680 1.9593699 1.9839173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.24000 0.22000 1996 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851446 -3.3837951 -3.3812653 -3.3799307 -3.3763220 -3.3760334 -2.0033408 -2.0033051 -2.0031787 -2.0031625 -2.0030173 -2.0029775 -2.0023086 -2.0022942 -2.0021463 -2.0020910 -1.4544146 -0.4169522 -0.3808938 -0.3720285 -0.2252466 -0.2039405 0.2066882 0.2331764 0.3156379 0.3357374 0.3445613 0.3609768 0.3925534 0.4188246 0.4336100 0.4502691 0.4597162 0.4737648 0.5523323 0.5673819 0.6163951 0.6183486 0.7952726 0.8466294 0.8674216 0.8916017 0.9334965 0.9705588 1.0572901 1.1014634 1.1419423 1.1803778 1.1815631 1.1978460 1.2099884 1.2196934 1.2363656 1.2797939 1.3009981 1.3226280 1.3497847 1.3822304 1.4325307 1.4379269 1.4491556 1.6288545 1.6751268 1.7339519 1.7863187 1.8235239 1.8294022 1.8904572 1.9237541 1.9553553 1.9913770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.26000 0.22000 1997 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851792 -3.3841155 -3.3809550 -3.3799042 -3.3762910 -3.3760628 -2.0033602 -2.0033301 -2.0031859 -2.0031681 -2.0030061 -2.0029685 -2.0023290 -2.0022981 -2.0021597 -2.0020858 -1.4539349 -0.4172525 -0.3838243 -0.3702914 -0.2213681 -0.2044791 0.2039904 0.2248227 0.3199059 0.3368444 0.3463485 0.3634944 0.3935446 0.4148377 0.4294313 0.4464594 0.4597200 0.4741633 0.5453731 0.5633744 0.6042470 0.6135732 0.8004298 0.8475852 0.8637668 0.8955254 0.9337994 0.9850646 1.0739555 1.1153530 1.1486085 1.1796794 1.1821425 1.1974946 1.2075324 1.2259231 1.2399507 1.2780573 1.3053555 1.3248436 1.3433972 1.3881640 1.4406257 1.4578604 1.4665006 1.6135680 1.6817062 1.7375492 1.7774368 1.7983935 1.8374038 1.8825531 1.9313929 1.9431999 1.9985326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.22000 1998 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3844139 -3.3806656 -3.3798790 -3.3762613 -3.3760902 -2.0033657 -2.0033355 -2.0031841 -2.0031677 -2.0029816 -2.0029620 -2.0023285 -2.0022988 -2.0021548 -2.0020771 -1.4534891 -0.4171157 -0.3867183 -0.3688093 -0.2179904 -0.2048276 0.2023263 0.2172714 0.3230108 0.3363832 0.3478087 0.3678906 0.3939802 0.4114107 0.4257069 0.4430669 0.4605026 0.4745930 0.5380784 0.5576588 0.5933504 0.6079443 0.8055536 0.8504875 0.8622933 0.9016081 0.9359791 0.9994422 1.0897370 1.1275155 1.1533376 1.1723534 1.1781421 1.2010185 1.2064841 1.2236377 1.2478845 1.2786440 1.3092962 1.3253219 1.3363893 1.4015120 1.4467605 1.4784717 1.4914301 1.6014277 1.6888867 1.7364802 1.7676177 1.7769160 1.8434023 1.8736845 1.9177095 1.9500948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.30000 0.22000 1999 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852402 -3.3846869 -3.3804025 -3.3798560 -3.3762346 -3.3761153 -2.0033907 -2.0033471 -2.0031884 -2.0031708 -2.0029542 -2.0029459 -2.0023464 -2.0023137 -2.0021561 -2.0020822 -1.4530837 -0.4165765 -0.3895557 -0.3675827 -0.2151651 -0.2049747 0.2016336 0.2106082 0.3247210 0.3350330 0.3493347 0.3731076 0.3940086 0.4086679 0.4224706 0.4402679 0.4619990 0.4749749 0.5306296 0.5495747 0.5851961 0.6013173 0.8100098 0.8528969 0.8668426 0.9074802 0.9413070 1.0121394 1.1031543 1.1341945 1.1538016 1.1668487 1.1748461 1.2024897 1.2068305 1.2199767 1.2506038 1.2826726 1.3005140 1.3306590 1.3415788 1.4152778 1.4535434 1.4961620 1.5211244 1.5934639 1.6943773 1.7299188 1.7435261 1.7768843 1.8432608 1.8693882 1.8996042 1.9576591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.22000 2000 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3849285 -3.3801690 -3.3798355 -3.3762102 -3.3761376 -2.0034029 -2.0033516 -2.0031831 -2.0031695 -2.0029505 -2.0029375 -2.0023672 -2.0023434 -2.0021629 -2.0020863 -1.4527248 -0.4156766 -0.3923224 -0.3665981 -0.2129866 -0.2048538 0.2016136 0.2050558 0.3249333 0.3336399 0.3507821 0.3783044 0.3938354 0.4068153 0.4196960 0.4383101 0.4640936 0.4752274 0.5231103 0.5395159 0.5798745 0.5942033 0.8130629 0.8570534 0.8742238 0.9138003 0.9496490 1.0212679 1.1096875 1.1356558 1.1536837 1.1609405 1.1781788 1.2021823 1.2072950 1.2169411 1.2489550 1.2844938 1.2893437 1.3429779 1.3518259 1.4262491 1.4623158 1.5102960 1.5526857 1.5903373 1.6942923 1.7130250 1.7325490 1.7806129 1.8371325 1.8674087 1.8864938 1.9595834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.22000 2001 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852885 -3.3851368 -3.3799687 -3.3798178 -3.3761897 -3.3761568 -2.0034224 -2.0033474 -2.0031803 -2.0031751 -2.0029419 -2.0029303 -2.0023730 -2.0023536 -2.0021637 -2.0020866 -1.4524176 -0.4144607 -0.3950075 -0.3658344 -0.2115556 -0.2043784 0.1994368 0.2032660 0.3240346 0.3323927 0.3520495 0.3827123 0.3936188 0.4061223 0.4173353 0.4375031 0.4666194 0.4752474 0.5154708 0.5288812 0.5765375 0.5872586 0.8143901 0.8650305 0.8802710 0.9222249 0.9599443 1.0247002 1.1061558 1.1417809 1.1471702 1.1627765 1.1820956 1.2008111 1.2061676 1.2154011 1.2459882 1.2699555 1.2946663 1.3562658 1.3664580 1.4336158 1.4726442 1.5195608 1.5819900 1.5940980 1.6841413 1.6955130 1.7344507 1.7840003 1.8313410 1.8550095 1.8871697 1.9559978 1.9961161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1169.708 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 979.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.22000 2002 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853071 -3.3853067 -3.3798043 -3.3798033 -3.3761721 -3.3761719 -2.0033986 -2.0033440 -2.0031772 -2.0031654 -2.0029303 -2.0029205 -2.0023723 -2.0023692 -2.0021480 -2.0020832 -1.4521664 -0.4129758 -0.3976032 -0.3652657 -0.2108298 -0.2035938 0.1957258 0.2043656 0.3227600 0.3310569 0.3531104 0.3856585 0.3934521 0.4067083 0.4153766 0.4382925 0.4692688 0.4749342 0.5076131 0.5191695 0.5743972 0.5810984 0.8144843 0.8764814 0.8837263 0.9322742 0.9712254 1.0218229 1.0986434 1.1380040 1.1540528 1.1650940 1.1832141 1.1987903 1.2055779 1.2155889 1.2428873 1.2570025 1.2993712 1.3679466 1.3850037 1.4390594 1.4816832 1.5232127 1.5912484 1.6192466 1.6676972 1.6864340 1.7396016 1.7865214 1.8265965 1.8406432 1.8927191 1.9459858 1.9801239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.22000 2003 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853203 -3.3797923 -3.3796782 -3.3761838 -3.3761587 -2.0033916 -2.0033453 -2.0031765 -2.0031628 -2.0029225 -2.0029139 -2.0023879 -2.0023639 -2.0021488 -2.0020731 -1.4519748 -0.4112722 -0.4000982 -0.3648665 -0.2105723 -0.2027320 0.1928302 0.2057002 0.3216583 0.3295932 0.3539412 0.3870994 0.3933534 0.4080402 0.4138534 0.4410755 0.4706662 0.4748971 0.4999957 0.5113459 0.5729904 0.5762000 0.8140541 0.8851549 0.8904575 0.9403101 0.9829797 1.0155995 1.0882004 1.1348320 1.1634507 1.1664066 1.1825877 1.1965373 1.2067134 1.2154505 1.2376359 1.2483646 1.3028703 1.3773182 1.4053467 1.4444565 1.4865161 1.5213772 1.5948545 1.6434424 1.6580409 1.6817192 1.7460646 1.7887811 1.8183303 1.8296934 1.8987720 1.9320272 1.9700367 1.9896442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.22000 2004 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855260 -3.3853305 -3.3797849 -3.3795930 -3.3761920 -3.3761502 -2.0033999 -2.0033554 -2.0031783 -2.0031664 -2.0029246 -2.0029207 -2.0023937 -2.0023624 -2.0021508 -2.0020724 -1.4518456 -0.4094119 -0.4024647 -0.3646143 -0.2105299 -0.2020367 0.1908839 0.2068260 0.3209633 0.3282498 0.3545156 0.3875981 0.3933092 0.4091829 0.4128619 0.4457981 0.4681153 0.4766590 0.4942333 0.5056210 0.5719167 0.5730304 0.8135716 0.8857891 0.9054596 0.9415095 0.9946414 1.0107584 1.0760258 1.1329612 1.1681103 1.1721266 1.1821034 1.1937811 1.2077722 1.2145839 1.2297752 1.2453542 1.3050857 1.3837869 1.4249352 1.4504329 1.4858484 1.5154982 1.5971725 1.6425260 1.6691471 1.6837861 1.7555966 1.7908913 1.8073161 1.8182974 1.9045543 1.9226074 1.9620717 1.9800908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.42000 0.22000 2005 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855699 -3.3853354 -3.3797810 -3.3795500 -3.3761962 -3.3761456 -2.0034074 -2.0033564 -2.0031719 -2.0031677 -2.0029263 -2.0029131 -2.0023951 -2.0023572 -2.0021524 -2.0020706 -1.4517805 -0.4075854 -0.4045375 -0.3644927 -0.2105438 -0.2016564 0.1899089 0.2074663 0.3206690 0.3274191 0.3548104 0.3877138 0.3932973 0.4096960 0.4124434 0.4511038 0.4634916 0.4782306 0.4915528 0.5023356 0.5707363 0.5720851 0.8132819 0.8859786 0.9199753 0.9346420 1.0034148 1.0090122 1.0668045 1.1313367 1.1718081 1.1773465 1.1817993 1.1906643 1.2079685 1.2141408 1.2246860 1.2444719 1.3061708 1.3870060 1.4389105 1.4556687 1.4814687 1.5099961 1.5982211 1.6393865 1.6727834 1.6915064 1.7711472 1.7912957 1.7927095 1.8095335 1.9075144 1.9214449 1.9552985 1.9749737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.22000 2006 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847701 -3.3847530 -3.3802425 -3.3802263 -3.3766801 -3.3757043 -2.0032601 -2.0031827 -2.0031699 -2.0031693 -2.0031541 -2.0030700 -2.0022833 -2.0022562 -2.0021838 -2.0021237 -1.4599154 -0.3998271 -0.3785486 -0.3564595 -0.2906941 -0.1848006 0.2150743 0.2917065 0.3069790 0.3105379 0.3582666 0.3592851 0.3738864 0.4548506 0.4606136 0.4900036 0.4983279 0.5004279 0.5624949 0.6077052 0.6847176 0.7066640 0.7193209 0.8346852 0.8525529 0.9059583 0.9471775 0.9509706 0.9862959 1.0069312 1.0701826 1.1117655 1.1140105 1.1583156 1.1603178 1.1788938 1.1896181 1.2304689 1.2628770 1.2739681 1.3065431 1.3598958 1.3685679 1.5010958 1.5765092 1.6221868 1.6226396 1.6315980 1.6829396 1.6915657 1.7800529 1.8993114 1.9290613 1.9621088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1029.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.88000 0.22000 2007 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848886 -3.3847469 -3.3802458 -3.3801056 -3.3766931 -3.3756918 -2.0032474 -2.0031802 -2.0031645 -2.0031494 -2.0031428 -2.0030678 -2.0022752 -2.0022383 -2.0021755 -2.0021267 -1.4601194 -0.4009132 -0.3741157 -0.3571510 -0.2944010 -0.1836585 0.2117146 0.2934670 0.3066460 0.3108644 0.3574150 0.3623797 0.3757437 0.4555137 0.4596433 0.4916894 0.5015998 0.5044591 0.5578925 0.6133000 0.6821771 0.7085405 0.7215509 0.8326277 0.8501983 0.9046012 0.9347167 0.9520404 0.9819879 1.0048249 1.0750751 1.1105254 1.1321328 1.1519853 1.1608351 1.1796766 1.1919343 1.2247252 1.2602379 1.2697395 1.3056651 1.3603686 1.3854401 1.4912276 1.5728059 1.6001586 1.6205810 1.6271689 1.6665767 1.6859238 1.7913570 1.8973026 1.9392643 1.9785567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.22000 2008 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849747 -3.3847377 -3.3802530 -3.3800187 -3.3767022 -3.3756840 -2.0032329 -2.0031848 -2.0031772 -2.0031546 -2.0031421 -2.0030831 -2.0022593 -2.0022518 -2.0021798 -2.0021247 -1.4602573 -0.4016605 -0.3701149 -0.3584846 -0.2970228 -0.1828712 0.2093881 0.2943255 0.3063073 0.3116585 0.3560817 0.3643159 0.3779236 0.4561612 0.4587542 0.4928460 0.5034920 0.5084075 0.5537376 0.6179791 0.6783281 0.7085158 0.7266141 0.8271855 0.8528535 0.9044167 0.9251134 0.9528503 0.9738708 1.0073368 1.0817903 1.1060732 1.1457931 1.1486261 1.1641301 1.1778318 1.1935885 1.2196048 1.2585862 1.2658463 1.3045742 1.3591777 1.4061403 1.4799923 1.5687696 1.5854226 1.6090893 1.6296995 1.6568551 1.6811685 1.8020236 1.8946006 1.9479544 1.9879593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 690.362 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.22000 2009 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850187 -3.3847334 -3.3802568 -3.3799753 -3.3767067 -3.3756800 -2.0032432 -2.0031939 -2.0031833 -2.0031598 -2.0031413 -2.0030862 -2.0022716 -2.0022579 -2.0021780 -2.0021288 -1.4603269 -0.4020404 -0.3672216 -0.3599888 -0.2983834 -0.1824699 0.2081997 0.2946495 0.3061004 0.3122444 0.3553826 0.3650083 0.3793333 0.4567277 0.4580601 0.4934291 0.5044196 0.5108814 0.5511305 0.6207675 0.6755839 0.7085408 0.7299846 0.8231531 0.8556817 0.9050007 0.9193364 0.9528848 0.9690655 1.0091488 1.0892187 1.0997816 1.1431560 1.1542588 1.1720333 1.1789127 1.1885738 1.2171064 1.2582256 1.2632176 1.3037462 1.3584155 1.4225710 1.4703864 1.5612730 1.5836863 1.5996995 1.6309060 1.6529298 1.6784914 1.8084101 1.8931453 1.9521425 1.9902431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.24000 0.08000 0.24000 2010 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847946 -3.3837536 -3.3812558 -3.3802254 -3.3765680 -3.3758074 -2.0032906 -2.0032437 -2.0031857 -2.0031624 -2.0031512 -2.0030841 -2.0023369 -2.0022724 -2.0021734 -2.0021229 -1.4582196 -0.4022087 -0.3895833 -0.3592816 -0.2643888 -0.1939928 0.2356866 0.2745714 0.3119750 0.3146489 0.3212113 0.3693896 0.3730818 0.4488885 0.4627330 0.4764809 0.4766143 0.4829232 0.5783790 0.5824334 0.6647047 0.6767856 0.7575314 0.8468382 0.8635144 0.9045371 0.9569723 0.9730212 1.0075190 1.0331645 1.0622777 1.0883749 1.0979982 1.1490798 1.1716002 1.1859288 1.2377987 1.2565095 1.2761824 1.2842022 1.2976749 1.3435841 1.3839546 1.4934553 1.5548102 1.6236211 1.6852425 1.7112535 1.7496175 1.7656916 1.8099772 1.8414621 1.8704307 1.9418488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.10000 0.24000 2011 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834506 -3.3815623 -3.3801985 -3.3765370 -3.3758359 -2.0032899 -2.0032548 -2.0031958 -2.0031534 -2.0031387 -2.0030697 -2.0023129 -2.0022682 -2.0021652 -2.0021173 -1.4577552 -0.4057928 -0.3872826 -0.3612055 -0.2584548 -0.1960046 0.2358334 0.2741485 0.3056942 0.3156856 0.3216784 0.3685356 0.3763955 0.4463374 0.4608526 0.4731816 0.4733154 0.4796783 0.5765183 0.5817000 0.6553477 0.6725286 0.7663532 0.8566397 0.8607491 0.8972559 0.9540163 0.9802205 0.9994342 1.0437976 1.0630794 1.0866760 1.1057575 1.1658117 1.1750198 1.1904729 1.2492069 1.2594514 1.2745250 1.2851596 1.3032675 1.3470903 1.3930028 1.4811292 1.5300742 1.6292791 1.6909435 1.7344231 1.7613481 1.7857092 1.8189664 1.8310707 1.8666678 1.9374502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.12000 0.24000 2012 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848626 -3.3831294 -3.3818889 -3.3801710 -3.3765043 -3.3758661 -2.0033076 -2.0032688 -2.0031955 -2.0031553 -2.0031279 -2.0030573 -2.0023143 -2.0022737 -2.0021632 -2.0021142 -1.4572643 -0.4090769 -0.3847883 -0.3634320 -0.2525533 -0.1979361 0.2331496 0.2750024 0.2978179 0.3182263 0.3245178 0.3673407 0.3797321 0.4429527 0.4579617 0.4699528 0.4705608 0.4768003 0.5741014 0.5812821 0.6464496 0.6679012 0.7730739 0.8555951 0.8707866 0.8891496 0.9524429 0.9805465 0.9927201 1.0438761 1.0735913 1.0967772 1.1163548 1.1742103 1.1862375 1.1951367 1.2566040 1.2608591 1.2764676 1.2862228 1.3106316 1.3521029 1.4025445 1.4659755 1.5057707 1.6337575 1.6956108 1.7523386 1.7612061 1.8118348 1.8235692 1.8283299 1.8710077 1.9319548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.14000 0.24000 2013 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848992 -3.3827953 -3.3822289 -3.3801418 -3.3764700 -3.3758979 -2.0033072 -2.0032795 -2.0031883 -2.0031598 -2.0031034 -2.0030479 -2.0023233 -2.0022679 -2.0021738 -2.0021055 -1.4567551 -0.4119470 -0.3822378 -0.3658996 -0.2467902 -0.1997211 0.2286430 0.2728891 0.2946356 0.3211305 0.3279525 0.3657943 0.3830056 0.4388296 0.4543123 0.4669011 0.4678495 0.4745930 0.5716972 0.5803139 0.6386032 0.6623101 0.7773545 0.8542471 0.8756396 0.8897387 0.9472944 0.9749498 0.9906710 1.0471560 1.0885844 1.1098454 1.1305686 1.1772217 1.1965137 1.2035279 1.2512041 1.2718298 1.2807234 1.2881767 1.3190816 1.3590244 1.4125239 1.4490489 1.4832921 1.6375940 1.7005974 1.7374837 1.7791113 1.8231152 1.8345089 1.8420312 1.8750775 1.9315214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.16000 0.24000 2014 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825778 -3.3824533 -3.3801115 -3.3764354 -3.3759303 -2.0033093 -2.0032938 -2.0031944 -2.0031611 -2.0030833 -2.0030281 -2.0023114 -2.0022703 -2.0021707 -2.0021123 -1.4562359 -0.4143492 -0.3797213 -0.3685531 -0.2412563 -0.2013078 0.2234136 0.2657599 0.2975249 0.3242439 0.3317374 0.3639553 0.3861093 0.4342199 0.4501420 0.4641611 0.4647194 0.4732649 0.5689166 0.5787435 0.6321830 0.6552040 0.7798128 0.8551965 0.8688674 0.9033718 0.9353826 0.9689773 0.9962941 1.0552273 1.1014496 1.1263658 1.1465257 1.1797813 1.2007864 1.2135935 1.2442320 1.2807248 1.2858816 1.2929839 1.3276111 1.3679048 1.4225930 1.4329371 1.4632036 1.6410710 1.7039251 1.7191832 1.7920786 1.8204238 1.8526244 1.8608401 1.8793738 1.9354954 1.9970819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.18000 0.24000 2015 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849738 -3.3829294 -3.3821087 -3.3800813 -3.3764000 -3.3759625 -2.0033098 -2.0032879 -2.0031861 -2.0031551 -2.0030446 -2.0029964 -2.0022998 -2.0022685 -2.0021521 -2.0020963 -1.4557148 -0.4162557 -0.3773163 -0.3713385 -0.2360267 -0.2026629 0.2182007 0.2567042 0.3028369 0.3274389 0.3357074 0.3620214 0.3889172 0.4294132 0.4456479 0.4610911 0.4619347 0.4726833 0.5652642 0.5766238 0.6272657 0.6462467 0.7818832 0.8560224 0.8642812 0.9121551 0.9265865 0.9646629 1.0076733 1.0659617 1.1114794 1.1456239 1.1624951 1.1821424 1.2045297 1.2187072 1.2380995 1.2832946 1.2900920 1.3042916 1.3351439 1.3786950 1.4215761 1.4326932 1.4466213 1.6445076 1.6915495 1.7161097 1.8014649 1.8154100 1.8601907 1.8700210 1.8942662 1.9402023 1.9907627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 628.500 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.20000 0.24000 2016 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850111 -3.3832795 -3.3817673 -3.3800517 -3.3763653 -3.3759946 -2.0033227 -2.0032976 -2.0031874 -2.0031655 -2.0030345 -2.0029908 -2.0023015 -2.0022782 -2.0021491 -2.0020934 -1.4552002 -0.4176552 -0.3752138 -0.3740833 -0.2311581 -0.2037763 0.2134593 0.2474148 0.3085322 0.3305145 0.3395982 0.3603792 0.3912862 0.4246454 0.4410190 0.4572839 0.4602485 0.4725872 0.5604760 0.5740031 0.6234885 0.6355442 0.7848581 0.8521638 0.8666786 0.9020937 0.9361975 0.9635335 1.0223517 1.0781881 1.1200891 1.1637563 1.1766977 1.1849227 1.2074011 1.2164071 1.2346474 1.2834782 1.2924022 1.3141366 1.3419935 1.3865419 1.4198455 1.4363837 1.4434493 1.6464068 1.6734990 1.7212635 1.8020297 1.8152166 1.8472350 1.8812114 1.9044093 1.9512522 1.9855395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.22000 0.24000 2017 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850472 -3.3836210 -3.3814341 -3.3800227 -3.3763313 -3.3760259 -2.0033373 -2.0033152 -2.0031819 -2.0031632 -2.0030185 -2.0029801 -2.0022924 -2.0022821 -2.0021595 -2.0020884 -1.4547002 -0.4185487 -0.3772678 -0.3729426 -0.2266877 -0.2046613 0.2094753 0.2384531 0.3138482 0.3331420 0.3429278 0.3597836 0.3930930 0.4201257 0.4364532 0.4534430 0.4592940 0.4727853 0.5546287 0.5707981 0.6201153 0.6236932 0.7892457 0.8482525 0.8693876 0.8938434 0.9425286 0.9701369 1.0388659 1.0913836 1.1282404 1.1770887 1.1814645 1.1939626 1.2093327 1.2125243 1.2325856 1.2824873 1.2943529 1.3186663 1.3494971 1.3839939 1.4324775 1.4388549 1.4538114 1.6399827 1.6657013 1.7267008 1.7926216 1.8219663 1.8268063 1.8821138 1.9151954 1.9562436 1.9895362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.24000 0.24000 2018 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850824 -3.3839494 -3.3811151 -3.3799951 -3.3762991 -3.3760562 -2.0033521 -2.0033218 -2.0031826 -2.0031646 -2.0030111 -2.0029779 -2.0023125 -2.0022953 -2.0021600 -2.0020908 -1.4542223 -0.4189485 -0.3802397 -0.3711569 -0.2226362 -0.2053502 0.2064187 0.2300634 0.3184212 0.3348088 0.3451992 0.3611464 0.3942513 0.4160149 0.4321286 0.4497509 0.4591369 0.4731411 0.5480016 0.5667168 0.6116693 0.6163184 0.7947885 0.8467358 0.8670520 0.8946242 0.9429214 0.9835538 1.0560549 1.1048552 1.1360337 1.1792405 1.1820057 1.1976629 1.2070431 1.2221976 1.2296532 1.2807623 1.2972641 1.3209059 1.3489208 1.3836540 1.4475915 1.4541847 1.4669085 1.6254071 1.6694401 1.7309215 1.7822600 1.7973287 1.8332347 1.8758070 1.9277161 1.9473497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1018.038 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.42000 0.26000 0.24000 2019 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851149 -3.3842593 -3.3808144 -3.3799688 -3.3762683 -3.3760845 -2.0033619 -2.0033262 -2.0031820 -2.0031642 -2.0029939 -2.0029538 -2.0023124 -2.0022909 -2.0021588 -2.0020781 -1.4537739 -0.4188766 -0.3832324 -0.3696136 -0.2190149 -0.2058804 0.2043643 0.2223877 0.3220240 0.3350798 0.3467219 0.3645337 0.3947749 0.4124530 0.4281849 0.4463814 0.4597931 0.4735575 0.5409098 0.5612583 0.6006786 0.6115066 0.8008500 0.8481086 0.8629538 0.9013427 0.9423579 0.9983275 1.0732341 1.1176197 1.1430425 1.1717650 1.1778389 1.2006884 1.2071526 1.2246451 1.2359445 1.2798439 1.3023592 1.3232226 1.3376519 1.3945720 1.4560811 1.4768888 1.4868852 1.6115116 1.6768252 1.7320656 1.7685578 1.7743658 1.8406714 1.8678321 1.9245895 1.9503352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.24000 2020 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851457 -3.3845449 -3.3805378 -3.3799443 -3.3762398 -3.3761108 -2.0033651 -2.0033362 -2.0031829 -2.0031633 -2.0029562 -2.0029493 -2.0023225 -2.0023091 -2.0021559 -2.0020804 -1.4533616 -0.4183637 -0.3862135 -0.3683261 -0.2158466 -0.2062743 0.2032921 0.2155242 0.3244130 0.3342410 0.3480990 0.3690583 0.3947916 0.4095469 0.4246989 0.4434976 0.4611987 0.4739498 0.5335979 0.5539137 0.5918264 0.6055326 0.8067650 0.8509173 0.8624506 0.9095522 0.9433029 1.0117146 1.0895906 1.1281335 1.1455215 1.1636595 1.1719473 1.2036174 1.2070785 1.2214833 1.2437825 1.2813201 1.3057171 1.3213463 1.3340438 1.4092649 1.4625569 1.4952456 1.5149654 1.6010694 1.6851348 1.7280932 1.7404371 1.7715728 1.8413352 1.8656531 1.9086821 1.9614441 1.9997329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 772.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.30000 0.24000 2021 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851734 -3.3848034 -3.3802889 -3.3799231 -3.3762147 -3.3761348 -2.0033994 -2.0033487 -2.0031879 -2.0031697 -2.0029553 -2.0029375 -2.0023625 -2.0023232 -2.0021619 -2.0020814 -1.4529916 -0.4174481 -0.3891646 -0.3672856 -0.2132009 -0.2064955 0.2030574 0.2095887 0.3253012 0.3331774 0.3493803 0.3738629 0.3945051 0.4074401 0.4216805 0.4412912 0.4632038 0.4742345 0.5262172 0.5448041 0.5855079 0.5986914 0.8118161 0.8535469 0.8677105 0.9172745 0.9473046 1.0215839 1.1031549 1.1329642 1.1429809 1.1565330 1.1724294 1.2041177 1.2075968 1.2184712 1.2455891 1.2855220 1.2948253 1.3281284 1.3411669 1.4238256 1.4677054 1.5100786 1.5458678 1.5951200 1.6918133 1.7134714 1.7225396 1.7732738 1.8347508 1.8700729 1.8919618 1.9655580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.24000 2022 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850286 -3.3800712 -3.3799041 -3.3761920 -3.3761556 -2.0034105 -2.0033533 -2.0031825 -2.0031730 -2.0029518 -2.0029360 -2.0023685 -2.0023428 -2.0021642 -2.0020846 -1.4526691 -0.4161736 -0.3920709 -0.3664719 -0.2112649 -0.2063779 0.2028329 0.2052802 0.3247524 0.3323944 0.3504843 0.3782657 0.3941261 0.4063129 0.4190993 0.4400117 0.4656242 0.4743329 0.5188425 0.5348840 0.5812561 0.5915759 0.8151767 0.8586048 0.8754109 0.9240200 0.9550285 1.0256160 1.1089965 1.1341959 1.1428033 1.1517191 1.1774529 1.2032026 1.2072986 1.2164916 1.2439570 1.2798593 1.2910552 1.3411417 1.3526418 1.4358226 1.4726777 1.5201051 1.5759722 1.5951621 1.6883732 1.6952003 1.7214225 1.7767837 1.8284278 1.8670297 1.8847097 1.9618000 1.9985823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.24000 2023 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852179 -3.3852175 -3.3798876 -3.3798873 -3.3761726 -3.3761721 -2.0033828 -2.0033406 -2.0031716 -2.0031624 -2.0029314 -2.0029236 -2.0023611 -2.0023479 -2.0021439 -2.0020752 -1.4523988 -0.4145879 -0.3949194 -0.3658586 -0.2102758 -0.2056944 0.1996943 0.2053083 0.3235024 0.3316139 0.3514066 0.3816712 0.3937832 0.4063160 0.4169096 0.4399636 0.4681296 0.4742112 0.5115167 0.5253560 0.5783604 0.5848913 0.8166437 0.8675519 0.8823536 0.9305140 0.9655550 1.0226052 1.1045791 1.1365900 1.1450192 1.1544157 1.1808503 1.2012401 1.2062498 1.2158684 1.2415922 1.2660717 1.2961940 1.3548546 1.3684803 1.4435519 1.4778579 1.5241904 1.5891654 1.6137610 1.6717011 1.6893901 1.7283440 1.7804040 1.8245296 1.8526976 1.8893383 1.9520449 1.9873070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1197.836 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.52000 0.36000 0.24000 2024 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852336 -3.3798749 -3.3797432 -3.3761864 -3.3761572 -2.0033907 -2.0033438 -2.0031762 -2.0031630 -2.0029321 -2.0029183 -2.0023722 -2.0023689 -2.0021485 -2.0020753 -1.4521846 -0.4127444 -0.3976954 -0.3654184 -0.2100429 -0.2046377 0.1965241 0.2065150 0.3222598 0.3305708 0.3521601 0.3837695 0.3935295 0.4072928 0.4150770 0.4414744 0.4696582 0.4743316 0.5045127 0.5171480 0.5761894 0.5793688 0.8168727 0.8795674 0.8873728 0.9364971 0.9773347 1.0146194 1.0949108 1.1358339 1.1540952 1.1586466 1.1809763 1.1986028 1.2056003 1.2152332 1.2387636 1.2542979 1.3001990 1.3674130 1.3874263 1.4476043 1.4814211 1.5223027 1.5904551 1.6398388 1.6613409 1.6860587 1.7383257 1.7836100 1.8212584 1.8391172 1.8937912 1.9373360 1.9739947 1.9941832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.24000 2025 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854786 -3.3852456 -3.3798656 -3.3796370 -3.3761963 -3.3761466 -2.0033869 -2.0033450 -2.0031776 -2.0031642 -2.0029325 -2.0029266 -2.0023894 -2.0023576 -2.0021541 -2.0020736 -1.4520294 -0.4107058 -0.4003705 -0.3651252 -0.2101097 -0.2036581 0.1942094 0.2077163 0.3213701 0.3293909 0.3527333 0.3847828 0.3933702 0.4086675 0.4136061 0.4446908 0.4682544 0.4758458 0.4987575 0.5107287 0.5737016 0.5762321 0.8166160 0.8888317 0.8951763 0.9391495 0.9888397 1.0063699 1.0834894 1.1353329 1.1587962 1.1670218 1.1804355 1.1959033 1.2064032 1.2143698 1.2342343 1.2466131 1.3030301 1.3780988 1.4075723 1.4501565 1.4806582 1.5159210 1.5901087 1.6477997 1.6676551 1.6889873 1.7506619 1.7862799 1.8147986 1.8289659 1.8962181 1.9231264 1.9617284 1.9840733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.24000 2026 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852524 -3.3798601 -3.3795733 -3.3762027 -3.3761401 -2.0034115 -2.0033457 -2.0031797 -2.0031660 -2.0029298 -2.0029235 -2.0023955 -2.0023620 -2.0021546 -2.0020782 -1.4519354 -0.4085940 -0.4028517 -0.3649582 -0.2102181 -0.2030061 0.1928127 0.2085760 0.3209010 0.3284249 0.3530946 0.3851620 0.3932874 0.4098548 0.4125116 0.4491141 0.4645332 0.4775617 0.4953510 0.5063831 0.5713321 0.5751770 0.8163231 0.8905981 0.9098534 0.9349932 0.9979855 1.0017966 1.0738611 1.1332339 1.1622660 1.1752839 1.1810379 1.1923955 1.2068106 1.2133859 1.2284896 1.2437358 1.3046119 1.3855800 1.4255427 1.4530634 1.4746174 1.5086104 1.5896870 1.6458924 1.6749176 1.6981079 1.7666082 1.7881927 1.8031126 1.8212112 1.8958703 1.9171905 1.9506536 1.9779229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.42000 0.24000 2027 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855669 -3.3852554 -3.3798581 -3.3795513 -3.3762047 -3.3761377 -2.0034076 -2.0033542 -2.0031719 -2.0031673 -2.0029392 -2.0029198 -2.0023947 -2.0023566 -2.0021535 -2.0020753 -1.4519039 -0.4071987 -0.4043679 -0.3649041 -0.2102636 -0.2027801 0.1923469 0.2088870 0.3207674 0.3280455 0.3532188 0.3852521 0.3932621 0.4104165 0.4119938 0.4520630 0.4617389 0.4782643 0.4943545 0.5047644 0.5704690 0.5748951 0.8162054 0.8910275 0.9231661 0.9251196 1.0004440 1.0019888 1.0698916 1.1319975 1.1637759 1.1795959 1.1818682 1.1900959 1.2065796 1.2129504 1.2259803 1.2431059 1.3051229 1.3883027 1.4337899 1.4563814 1.4684316 1.5053551 1.5895587 1.6451104 1.6767171 1.7025259 1.7856145 1.7857898 1.7889205 1.8182909 1.8947239 1.9176512 1.9452644 1.9759049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.24000 2028 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847025 -3.3846805 -3.3803176 -3.3802967 -3.3766647 -3.3757190 -2.0032655 -2.0032021 -2.0031870 -2.0031723 -2.0031547 -2.0030708 -2.0022992 -2.0022661 -2.0021839 -2.0021341 -1.4596673 -0.3989761 -0.3829532 -0.3560990 -0.2857317 -0.1866529 0.2195733 0.2883015 0.3079206 0.3105723 0.3526812 0.3614526 0.3724688 0.4539197 0.4620320 0.4879464 0.4943039 0.4968521 0.5673259 0.6019708 0.6830129 0.7022550 0.7217501 0.8322421 0.8581542 0.9095798 0.9483672 0.9629653 0.9852821 1.0129463 1.0684330 1.1006342 1.1097502 1.1572542 1.1654561 1.1741946 1.1925652 1.2375362 1.2661943 1.2771450 1.3070097 1.3572329 1.3608436 1.5037484 1.5799570 1.6292325 1.6347455 1.6447556 1.6975537 1.7013587 1.7720486 1.8938445 1.9163762 1.9448296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.24000 2029 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848397 -3.3846750 -3.3803206 -3.3801581 -3.3766795 -3.3757051 -2.0032589 -2.0031969 -2.0031715 -2.0031665 -2.0031537 -2.0030781 -2.0022824 -2.0022647 -2.0021795 -2.0021306 -1.4598961 -0.4001638 -0.3784125 -0.3568198 -0.2896274 -0.1853558 0.2158911 0.2906477 0.3071714 0.3108379 0.3572448 0.3594019 0.3744766 0.4547544 0.4610208 0.4898995 0.4977111 0.5008402 0.5623922 0.6083591 0.6804100 0.7047409 0.7221029 0.8337509 0.8525465 0.9090585 0.9478804 0.9502452 0.9830389 1.0108789 1.0704267 1.1040957 1.1231013 1.1544804 1.1634189 1.1765800 1.1913779 1.2314657 1.2636706 1.2738311 1.3073903 1.3549551 1.3776183 1.4944520 1.5758067 1.6107092 1.6291023 1.6418894 1.6835089 1.6946218 1.7788870 1.8902235 1.9271495 1.9619540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.88000 0.24000 2030 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849457 -3.3846640 -3.3803297 -3.3800501 -3.3766905 -3.3756951 -2.0032535 -2.0032009 -2.0031850 -2.0031664 -2.0031454 -2.0030891 -2.0022873 -2.0022652 -2.0021863 -2.0021400 -1.4600625 -0.4010635 -0.3740930 -0.3582012 -0.2925736 -0.1843908 0.2131269 0.2920496 0.3065134 0.3116333 0.3576256 0.3599132 0.3769153 0.4555706 0.4600240 0.4913434 0.4999736 0.5048918 0.5576121 0.6144166 0.6754544 0.7051454 0.7264073 0.8315892 0.8522253 0.9096345 0.9362879 0.9509376 0.9752710 1.0137561 1.0746344 1.1015978 1.1412893 1.1481567 1.1646325 1.1735134 1.1939824 1.2256211 1.2621599 1.2702211 1.3067430 1.3526399 1.3985615 1.4832670 1.5724524 1.5931396 1.6179765 1.6445224 1.6716336 1.6903980 1.7889600 1.8854171 1.9373046 1.9760911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.24000 2031 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850108 -3.3846560 -3.3803346 -3.3799849 -3.3766970 -3.3756890 -2.0032417 -2.0032010 -2.0031990 -2.0031554 -2.0031433 -2.0030849 -2.0022823 -2.0022572 -2.0021839 -2.0021350 -1.4601634 -0.4016194 -0.3704616 -0.3599851 -0.2944113 -0.1837962 0.2114189 0.2927426 0.3060854 0.3123825 0.3566418 0.3609893 0.3788621 0.4563144 0.4591678 0.4922301 0.5013219 0.5080251 0.5539462 0.6191269 0.6706677 0.7054342 0.7303728 0.8273322 0.8556184 0.9112677 0.9270674 0.9512049 0.9690336 1.0165755 1.0812617 1.0965922 1.1435025 1.1549584 1.1676166 1.1727499 1.1916984 1.2216010 1.2624570 1.2673822 1.3060787 1.3513342 1.4189112 1.4722139 1.5641417 1.5885542 1.6061433 1.6463392 1.6660423 1.6872730 1.7974428 1.8824150 1.9420403 1.9859968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.24000 2032 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850322 -3.3846537 -3.3803363 -3.3799631 -3.3766992 -3.3756865 -2.0032321 -2.0031981 -2.0031874 -2.0031563 -2.0031503 -2.0030661 -2.0022799 -2.0022538 -2.0021764 -2.0021312 -1.4601972 -0.4018070 -0.3687640 -0.3610524 -0.2950358 -0.1835953 0.2108418 0.2929451 0.3059425 0.3126778 0.3562959 0.3612926 0.3795906 0.4566901 0.4587552 0.4925278 0.5017761 0.5092356 0.5525323 0.6209922 0.6686659 0.7055804 0.7319230 0.8254465 0.8574154 0.9126813 0.9229198 0.9509753 0.9669556 1.0176042 1.0883315 1.0900535 1.1421855 1.1582634 1.1680326 1.1809486 1.1842814 1.2205295 1.2631658 1.2657560 1.3057493 1.3508608 1.4292044 1.4660627 1.5590316 1.5907166 1.5995879 1.6468417 1.6645253 1.6860618 1.8007180 1.8814216 1.9430102 1.9891012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 771.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.08000 0.26000 2033 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847221 -3.3836135 -3.3813987 -3.3803010 -3.3765441 -3.3758297 -2.0032930 -2.0032472 -2.0031862 -2.0031592 -2.0031493 -2.0030725 -2.0023331 -2.0022755 -2.0021662 -2.0021206 -1.4579118 -0.4063270 -0.3881421 -0.3587185 -0.2596026 -0.1961530 0.2373567 0.2725552 0.3099933 0.3146148 0.3210950 0.3668950 0.3761603 0.4468312 0.4624222 0.4735679 0.4743783 0.4798540 0.5762396 0.5846807 0.6624034 0.6723124 0.7611920 0.8489634 0.8637057 0.9003169 0.9535473 0.9756597 1.0089682 1.0426163 1.0663239 1.0820387 1.1013307 1.1563580 1.1718096 1.1889934 1.2491264 1.2592958 1.2738509 1.2846893 1.2998837 1.3438323 1.3907404 1.4888676 1.5435662 1.6229409 1.6878837 1.7191482 1.7489725 1.7804311 1.8225244 1.8438775 1.8668931 1.9432157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.10000 0.26000 2034 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847561 -3.3833010 -3.3817156 -3.3802738 -3.3765125 -3.3758591 -2.0033111 -2.0032614 -2.0031906 -2.0031580 -2.0031337 -2.0030695 -2.0023162 -2.0022729 -2.0021619 -2.0021171 -1.4574500 -0.4097755 -0.3857269 -0.3605992 -0.2538856 -0.1981112 0.2356016 0.2729543 0.3028250 0.3165748 0.3231900 0.3658962 0.3795422 0.4438661 0.4598496 0.4702730 0.4716491 0.4769283 0.5735585 0.5850049 0.6527197 0.6685374 0.7681305 0.8576226 0.8640466 0.8928444 0.9507135 0.9830387 1.0003627 1.0454203 1.0688658 1.0857732 1.1120905 1.1701165 1.1789709 1.1932360 1.2572504 1.2608087 1.2745678 1.2858229 1.3062429 1.3477476 1.4018227 1.4754498 1.5176059 1.6270597 1.6936599 1.7414584 1.7522550 1.8008512 1.8267754 1.8383665 1.8711943 1.9401699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.12000 0.26000 2035 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847916 -3.3829722 -3.3820492 -3.3802452 -3.3764790 -3.3758899 -2.0033146 -2.0032723 -2.0031968 -2.0031591 -2.0031166 -2.0030503 -2.0023109 -2.0022774 -2.0021612 -2.0021137 -1.4569668 -0.4128241 -0.3832199 -0.3627894 -0.2482475 -0.1999516 0.2316415 0.2725970 0.2977924 0.3190779 0.3263384 0.3646099 0.3828995 0.4400907 0.4565018 0.4671193 0.4692788 0.4744036 0.5713282 0.5844437 0.6438053 0.6639894 0.7726513 0.8559465 0.8772130 0.8855477 0.9488600 0.9823470 0.9939129 1.0440048 1.0789498 1.0971357 1.1264301 1.1748576 1.1923860 1.1985239 1.2517405 1.2720344 1.2781140 1.2872431 1.3142619 1.3537531 1.4135102 1.4597439 1.4933951 1.6299756 1.6991770 1.7426413 1.7630369 1.8194770 1.8315377 1.8412242 1.8784930 1.9357784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.14000 0.26000 2036 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848286 -3.3826337 -3.3823943 -3.3802149 -3.3764446 -3.3759224 -2.0033139 -2.0032898 -2.0031923 -2.0031661 -2.0030935 -2.0030169 -2.0023114 -2.0022722 -2.0021635 -2.0021090 -1.4564700 -0.4154077 -0.3807168 -0.3652298 -0.2427878 -0.2016161 0.2266368 0.2681863 0.2979837 0.3218814 0.3299089 0.3630498 0.3861292 0.4356805 0.4526245 0.4642495 0.4666499 0.4726338 0.5690497 0.5830843 0.6361577 0.6581275 0.7751055 0.8556542 0.8751771 0.8956586 0.9425542 0.9786835 0.9911145 1.0491232 1.0891496 1.1130853 1.1422004 1.1776608 1.1991006 1.2085050 1.2443237 1.2790820 1.2845535 1.2904586 1.3233458 1.3620166 1.4253450 1.4435878 1.4719293 1.6326045 1.7047929 1.7258978 1.7792413 1.8269163 1.8366642 1.8606622 1.8817429 1.9333433 1.9978142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.16000 0.26000 2037 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848658 -3.3827450 -3.3822895 -3.3801848 -3.3764095 -3.3759551 -2.0033139 -2.0032975 -2.0031969 -2.0031668 -2.0030551 -2.0030025 -2.0023048 -2.0022710 -2.0021589 -2.0021061 -1.4559677 -0.4174896 -0.3782946 -0.3678685 -0.2375883 -0.2030639 0.2214381 0.2605966 0.3019364 0.3248681 0.3337167 0.3613283 0.3891043 0.4309371 0.4483777 0.4618011 0.4634967 0.4717339 0.5661352 0.5810415 0.6300669 0.6505189 0.7767481 0.8569665 0.8685089 0.9106533 0.9314007 0.9764788 0.9949887 1.0583899 1.0980967 1.1325226 1.1574600 1.1797634 1.2030218 1.2163290 1.2370716 1.2814978 1.2881247 1.3000257 1.3320470 1.3726618 1.4300300 1.4375583 1.4539426 1.6353489 1.7057434 1.7103838 1.7907557 1.8231923 1.8499463 1.8683406 1.8897223 1.9337033 1.9922400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1015.916 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.18000 0.26000 2038 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849033 -3.3830963 -3.3819456 -3.3801547 -3.3763748 -3.3759874 -2.0033212 -2.0033154 -2.0031957 -2.0031642 -2.0030388 -2.0029989 -2.0023154 -2.0022770 -2.0021727 -2.0021041 -1.4554679 -0.4190519 -0.3760238 -0.3706539 -0.2327098 -0.2042779 0.2165740 0.2519771 0.3071099 0.3278805 0.3375488 0.3597239 0.3916774 0.4261332 0.4439088 0.4598881 0.4600392 0.4714608 0.5621278 0.5783718 0.6254772 0.6410768 0.7790312 0.8558838 0.8667484 0.9094385 0.9345334 0.9740180 1.0060737 1.0695067 1.1066357 1.1530085 1.1712064 1.1811749 1.2060567 1.2171245 1.2318669 1.2826973 1.2890575 1.3097025 1.3398145 1.3834822 1.4247593 1.4397944 1.4504191 1.6385138 1.6851425 1.7157155 1.7977607 1.8176497 1.8528194 1.8626448 1.9018073 1.9440682 1.9866762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.20000 0.26000 2039 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849399 -3.3834421 -3.3816076 -3.3801250 -3.3763395 -3.3760191 -2.0033251 -2.0033182 -2.0031853 -2.0031652 -2.0030288 -2.0029837 -2.0022998 -2.0022825 -2.0021604 -2.0020919 -1.4549784 -0.4200888 -0.3741637 -0.3733390 -0.2281916 -0.2052653 0.2123695 0.2433164 0.3122941 0.3306390 0.3410583 0.3587669 0.3937038 0.4215086 0.4393899 0.4563840 0.4587899 0.4715721 0.5569264 0.5750454 0.6218588 0.6302422 0.7828060 0.8514745 0.8699179 0.8985317 0.9468839 0.9745083 1.0211678 1.0815881 1.1152741 1.1712113 1.1804924 1.1846162 1.2074112 1.2125050 1.2300517 1.2830888 1.2895885 1.3148820 1.3479475 1.3859178 1.4308357 1.4399279 1.4611169 1.6408619 1.6671208 1.7206308 1.7952634 1.8184143 1.8291971 1.8684463 1.9106603 1.9557924 1.9869012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.22000 0.26000 2040 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3837783 -3.3812807 -3.3800964 -3.3763067 -3.3760499 -2.0033479 -2.0033237 -2.0031831 -2.0031622 -2.0030132 -2.0029806 -2.0022985 -2.0022871 -2.0021599 -2.0020884 -1.4545069 -0.4206069 -0.3766258 -0.3720167 -0.2240519 -0.2060579 0.2090232 0.2350301 0.3169639 0.3326924 0.3437726 0.3592574 0.3950630 0.4172487 0.4349952 0.4528508 0.4584654 0.4718892 0.5507435 0.5708791 0.6178586 0.6194042 0.7881266 0.8479579 0.8706959 0.8939787 0.9522731 0.9829390 1.0382695 1.0938443 1.1242275 1.1781111 1.1809434 1.1963307 1.2033033 1.2145406 1.2273559 1.2825798 1.2905158 1.3172365 1.3530616 1.3812141 1.4470994 1.4524491 1.4723835 1.6352575 1.6601876 1.7244477 1.7844831 1.7998736 1.8278787 1.8666076 1.9213711 1.9530663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.24000 0.26000 2041 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850093 -3.3840976 -3.3809701 -3.3800691 -3.3762749 -3.3760794 -2.0033541 -2.0033288 -2.0031825 -2.0031625 -2.0029967 -2.0029679 -2.0023004 -2.0022879 -2.0021593 -2.0020813 -1.4540604 -0.4206227 -0.3796621 -0.3704289 -0.2202918 -0.2067038 0.2066378 0.2273324 0.3208672 0.3335374 0.3455957 0.3616563 0.3957269 0.4135182 0.4308861 0.4495616 0.4589943 0.4723025 0.5439223 0.5655178 0.6077918 0.6145631 0.7945294 0.8468918 0.8665670 0.8986727 0.9520225 0.9967241 1.0562751 1.1056401 1.1332355 1.1713913 1.1781691 1.2004519 1.2064105 1.2222517 1.2252716 1.2814018 1.2938536 1.3196145 1.3452284 1.3869009 1.4612229 1.4750848 1.4862775 1.6217705 1.6653688 1.7259675 1.7662884 1.7784282 1.8355224 1.8612175 1.9256023 1.9528649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.26000 2042 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850408 -3.3843959 -3.3806803 -3.3800436 -3.3762453 -3.3761068 -2.0033606 -2.0033271 -2.0031819 -2.0031638 -2.0029574 -2.0029522 -2.0023053 -2.0022902 -2.0021516 -2.0020690 -1.4536457 -0.4201623 -0.3827399 -0.3690906 -0.2169058 -0.2072538 0.2052263 0.2203570 0.3238033 0.3331356 0.3470102 0.3654416 0.3957829 0.4104397 0.4271760 0.4466630 0.4603206 0.4727216 0.5367756 0.5585939 0.5985765 0.6093922 0.8013711 0.8485079 0.8626883 0.9076523 0.9508171 1.0104403 1.0744369 1.1162580 1.1403283 1.1612737 1.1708259 1.2037246 1.2080021 1.2207452 1.2348089 1.2812697 1.2996060 1.3215804 1.3323911 1.4004044 1.4716031 1.4944129 1.5099045 1.6093538 1.6745264 1.7231058 1.7394539 1.7699216 1.8371866 1.8605648 1.9156396 1.9641946 1.9993432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 798.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.28000 0.26000 2043 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850703 -3.3846688 -3.3804176 -3.3800203 -3.3762185 -3.3761322 -2.0033961 -2.0033390 -2.0031885 -2.0031641 -2.0029573 -2.0029376 -2.0023310 -2.0023093 -2.0021577 -2.0020759 -1.4532690 -0.4192607 -0.3858314 -0.3680026 -0.2138991 -0.2077411 0.2047040 0.2142077 0.3254462 0.3322217 0.3482302 0.3697698 0.3954232 0.4081072 0.4239143 0.4443120 0.4622818 0.4730614 0.5295339 0.5501338 0.5915027 0.6031411 0.8079939 0.8513277 0.8629424 0.9178696 0.9507028 1.0210769 1.0916519 1.1252784 1.1380718 1.1535402 1.1672016 1.2056335 1.2077202 1.2188032 1.2406118 1.2833034 1.3022197 1.3173835 1.3327228 1.4157273 1.4777128 1.5093888 1.5396496 1.6006919 1.6848531 1.7121221 1.7170924 1.7677917 1.8314787 1.8672422 1.9004626 1.9728806 1.9944595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.30000 0.26000 2044 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850958 -3.3849101 -3.3801836 -3.3799994 -3.3761941 -3.3761543 -2.0033986 -2.0033427 -2.0031791 -2.0031613 -2.0029531 -2.0029330 -2.0023518 -2.0023338 -2.0021632 -2.0020819 -1.4529355 -0.4179591 -0.3889177 -0.3671470 -0.2113370 -0.2081273 0.2047906 0.2090868 0.3254407 0.3317048 0.3492053 0.3739804 0.3948942 0.4066515 0.4211024 0.4427068 0.4646587 0.4732577 0.5223618 0.5408089 0.5864157 0.5962198 0.8135878 0.8545018 0.8684330 0.9273732 0.9533988 1.0261161 1.1056629 1.1304636 1.1325731 1.1462311 1.1718665 1.2053963 1.2079603 1.2175148 1.2413819 1.2870987 1.2907655 1.3260099 1.3411034 1.4304371 1.4807991 1.5201565 1.5693776 1.5975679 1.6899798 1.6938997 1.7098783 1.7696843 1.8253498 1.8742894 1.8853908 1.9690973 1.9936875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1127.933 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.50000 0.32000 0.26000 2045 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851182 -3.3851177 -3.3799829 -3.3799820 -3.3761736 -3.3761731 -2.0033887 -2.0033512 -2.0031783 -2.0031634 -2.0029414 -2.0029275 -2.0023537 -2.0023471 -2.0021614 -2.0020752 -1.4526502 -0.4163050 -0.3919819 -0.3664981 -0.2097220 -0.2079271 0.2035400 0.2067619 0.3242900 0.3315058 0.3499390 0.3775461 0.3943660 0.4061786 0.4186903 0.4420661 0.4670711 0.4733223 0.5153783 0.5315869 0.5827154 0.5893209 0.8172386 0.8604979 0.8761783 0.9342292 0.9605227 1.0238417 1.1079604 1.1314501 1.1379729 1.1436107 1.1769085 1.2033357 1.2073091 1.2163663 1.2396012 1.2755046 1.2930568 1.3395824 1.3537201 1.4422709 1.4820433 1.5249568 1.5859237 1.6094115 1.6739595 1.6914511 1.7160965 1.7732835 1.8212594 1.8655032 1.8854525 1.9577025 1.9871810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.34000 0.26000 2046 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852888 -3.3851358 -3.3799679 -3.3798178 -3.3761889 -3.3761560 -2.0033848 -2.0033495 -2.0031785 -2.0031630 -2.0029354 -2.0029223 -2.0023672 -2.0023522 -2.0021469 -2.0020753 -1.4524171 -0.4143524 -0.3950052 -0.3660262 -0.2096777 -0.2065246 0.2003443 0.2076019 0.3229291 0.3310622 0.3505051 0.3800970 0.3939368 0.4066877 0.4166283 0.4426482 0.4686265 0.4736784 0.5088223 0.5233195 0.5795860 0.5834915 0.8188621 0.8702770 0.8836796 0.9384165 0.9711455 1.0154373 1.0991117 1.1359795 1.1438910 1.1495736 1.1793226 1.2006483 1.2059749 1.2153735 1.2373996 1.2627873 1.2973870 1.3534447 1.3702447 1.4492876 1.4821497 1.5235907 1.5857017 1.6345002 1.6645561 1.6888981 1.7289979 1.7774586 1.8191098 1.8510692 1.8901009 1.9426898 1.9758056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.26000 2047 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854194 -3.3851503 -3.3799567 -3.3796926 -3.3762008 -3.3761432 -2.0033896 -2.0033430 -2.0031770 -2.0031642 -2.0029420 -2.0029311 -2.0023736 -2.0023645 -2.0021539 -2.0020773 -1.4522394 -0.4121649 -0.3979589 -0.3657024 -0.2099890 -0.2051348 0.1977339 0.2087950 0.3218413 0.3302824 0.3509515 0.3815964 0.3936307 0.4078900 0.4148654 0.4446237 0.4679142 0.4751160 0.5032660 0.5165180 0.5758700 0.5801698 0.8192520 0.8823948 0.8901902 0.9401975 0.9823900 1.0049619 1.0884806 1.1374936 1.1486755 1.1603033 1.1795289 1.1978875 1.2053928 1.2140519 1.2349963 1.2522132 1.3007285 1.3665632 1.3894918 1.4514211 1.4799894 1.5174272 1.5829314 1.6494687 1.6658578 1.6933188 1.7440823 1.7812871 1.8168311 1.8394194 1.8909037 1.9274283 1.9626865 1.9913602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 866.971 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.38000 0.26000 2048 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855078 -3.3851594 -3.3799493 -3.3796075 -3.3762088 -3.3761346 -2.0033990 -2.0033432 -2.0031765 -2.0031657 -2.0029425 -2.0029277 -2.0023937 -2.0023599 -2.0021576 -2.0020727 -1.4521195 -0.4098399 -0.4007754 -0.3655016 -0.2102611 -0.2041479 0.1959722 0.2098031 0.3211718 0.3294256 0.3512745 0.3823196 0.3934395 0.4093267 0.4133573 0.4478653 0.4651651 0.4768541 0.4995199 0.5114799 0.5724799 0.5787196 0.8191742 0.8906864 0.9001676 0.9375245 0.9912683 0.9974229 1.0796873 1.1356146 1.1526763 1.1699381 1.1812758 1.1948090 1.2055286 1.2127425 1.2314419 1.2454492 1.3029128 1.3777088 1.4090540 1.4510547 1.4733793 1.5097507 1.5809294 1.6500405 1.6749015 1.7036173 1.7614987 1.7841112 1.8109391 1.8317488 1.8875182 1.9170198 1.9496018 1.9820654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.26000 2049 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855518 -3.3851637 -3.3799456 -3.3795641 -3.3762128 -3.3761300 -2.0034063 -2.0033371 -2.0031708 -2.0031652 -2.0029413 -2.0029286 -2.0023903 -2.0023537 -2.0021547 -2.0020780 -1.4520591 -0.4077148 -0.4031400 -0.3654060 -0.2104119 -0.2036412 0.1950900 0.2103733 0.3208821 0.3288602 0.3514467 0.3825907 0.3933507 0.4106915 0.4120351 0.4513007 0.4618638 0.4779113 0.4978806 0.5086430 0.5706295 0.5781097 0.8190501 0.8930387 0.9141877 0.9289193 0.9925545 0.9980843 1.0747577 1.1330296 1.1549101 1.1763302 1.1843527 1.1920149 1.2051982 1.2120377 1.2279064 1.2429238 1.3039685 1.3846810 1.4238091 1.4528760 1.4622951 1.5046623 1.5802132 1.6492536 1.6797951 1.7112453 1.7805313 1.7857432 1.7989808 1.8277379 1.8834178 1.9141423 1.9399829 1.9778222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.26000 2050 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846265 -3.3845992 -3.3804020 -3.3803754 -3.3766471 -3.3757355 -2.0032753 -2.0032133 -2.0031898 -2.0031751 -2.0031537 -2.0030702 -2.0023016 -2.0022699 -2.0021845 -2.0021338 -1.4593982 -0.3981690 -0.3872308 -0.3557078 -0.2806715 -0.1886166 0.2242364 0.2844677 0.3091921 0.3107011 0.3467779 0.3638185 0.3708834 0.4528090 0.4634461 0.4856363 0.4904902 0.4931773 0.5723672 0.5959314 0.6809976 0.6977632 0.7258342 0.8288592 0.8642457 0.9113014 0.9458594 0.9797961 0.9821490 1.0185057 1.0686674 1.0919188 1.1078742 1.1539177 1.1689641 1.1710446 1.1987618 1.2437403 1.2695447 1.2791542 1.3058796 1.3539553 1.3581063 1.5049348 1.5835127 1.6311178 1.6468336 1.6575154 1.6988304 1.7190189 1.7738050 1.8877143 1.9070321 1.9291213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.26000 2051 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847805 -3.3845945 -3.3804036 -3.3802194 -3.3766634 -3.3757199 -2.0032655 -2.0032018 -2.0031737 -2.0031735 -2.0031602 -2.0030700 -2.0022848 -2.0022758 -2.0021848 -2.0021270 -1.4596481 -0.3993238 -0.3827823 -0.3564513 -0.2847016 -0.1871787 0.2203478 0.2872576 0.3081174 0.3109136 0.3517286 0.3615184 0.3730057 0.4538038 0.4624689 0.4878549 0.4938227 0.4971806 0.5671536 0.6026284 0.6791458 0.7006255 0.7240927 0.8314581 0.8576941 0.9119090 0.9469212 0.9642637 0.9825653 1.0158245 1.0684399 1.0987663 1.1160058 1.1547151 1.1664511 1.1745418 1.1929831 1.2382985 1.2671273 1.2769313 1.3077712 1.3519353 1.3708865 1.4966569 1.5789469 1.6189176 1.6377603 1.6567080 1.6958312 1.7047672 1.7730560 1.8832124 1.9172619 1.9447536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 653.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.26000 2052 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849077 -3.3845811 -3.3804143 -3.3800909 -3.3766762 -3.3757081 -2.0032561 -2.0032014 -2.0031783 -2.0031620 -2.0031480 -2.0030733 -2.0022787 -2.0022600 -2.0021774 -2.0021355 -1.4598394 -0.4003281 -0.3782956 -0.3578613 -0.2878969 -0.1860475 0.2172340 0.2891457 0.3071851 0.3116689 0.3547175 0.3596656 0.3756322 0.4547897 0.4614137 0.4895858 0.4963061 0.5012307 0.5618433 0.6095362 0.6740710 0.7013641 0.7269489 0.8329333 0.8537782 0.9135929 0.9470286 0.9518425 0.9762934 1.0182358 1.0696561 1.0992503 1.1329676 1.1500919 1.1651859 1.1728122 1.1942991 1.2319543 1.2657839 1.2742645 1.3081048 1.3485235 1.3909942 1.4857882 1.5758026 1.6012136 1.6276447 1.6600615 1.6847242 1.7004110 1.7792692 1.8765845 1.9286553 1.9593627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.26000 2053 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849934 -3.3845713 -3.3804216 -3.3800043 -3.3766851 -3.3756999 -2.0032437 -2.0032053 -2.0031895 -2.0031589 -2.0031445 -2.0030865 -2.0022828 -2.0022566 -2.0021862 -2.0021270 -1.4599688 -0.4010382 -0.3741985 -0.3597869 -0.2901129 -0.1852672 0.2150743 0.2902479 0.3065406 0.3124835 0.3562694 0.3583347 0.3779957 0.4557282 0.4604221 0.4907694 0.4980074 0.5046774 0.5572803 0.6158793 0.6677219 0.7019358 0.7307651 0.8303704 0.8557566 0.9163413 0.9375365 0.9501389 0.9692846 1.0217065 1.0741983 1.0959444 1.1448181 1.1497337 1.1670107 1.1687917 1.1940953 1.2267603 1.2655465 1.2715496 1.3076300 1.3462835 1.4126112 1.4745414 1.5678887 1.5930454 1.6155017 1.6615388 1.6781845 1.6971321 1.7877744 1.8721684 1.9333862 1.9743599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.26000 2054 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850371 -3.3845662 -3.3804251 -3.3799607 -3.3766897 -3.3756957 -2.0032409 -2.0032063 -2.0032000 -2.0031525 -2.0031431 -2.0030680 -2.0022823 -2.0022565 -2.0021736 -2.0021359 -1.4600341 -0.4014029 -0.3712843 -0.3615810 -0.2912468 -0.1848691 0.2139714 0.2907376 0.3062153 0.3129931 0.3569963 0.3575524 0.3793670 0.4564152 0.4597134 0.4913725 0.4988816 0.5067473 0.5545503 0.6200764 0.6631725 0.7023642 0.7332240 0.8275092 0.8590089 0.9199420 0.9290713 0.9493197 0.9657094 1.0236908 1.0814781 1.0895054 1.1424213 1.1594184 1.1640744 1.1756880 1.1877025 1.2241747 1.2668230 1.2691071 1.3072890 1.3452055 1.4300907 1.4647891 1.5586212 1.5956957 1.6044465 1.6616268 1.6764552 1.6947683 1.7934643 1.8701476 1.9335263 1.9868150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 818.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.08000 0.28000 2055 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846412 -3.3834695 -3.3815458 -3.3803855 -3.3765187 -3.3758536 -2.0033108 -2.0032563 -2.0031895 -2.0031658 -2.0031469 -2.0030739 -2.0023150 -2.0022782 -2.0021613 -2.0021187 -1.4576059 -0.4103592 -0.3865668 -0.3581549 -0.2549432 -0.1982852 0.2376531 0.2708637 0.3073349 0.3153075 0.3223468 0.3642702 0.3794023 0.4446660 0.4615291 0.4705246 0.4725296 0.4769199 0.5729076 0.5890460 0.6587001 0.6689917 0.7637162 0.8497699 0.8661413 0.8970686 0.9475982 0.9775150 1.0113325 1.0491536 1.0692697 1.0781822 1.1101214 1.1618897 1.1720167 1.1936050 1.2570335 1.2610960 1.2735734 1.2854642 1.3026292 1.3428166 1.4017354 1.4834835 1.5289002 1.6204195 1.6910842 1.7234181 1.7449535 1.7957142 1.8299912 1.8477475 1.8752788 1.9468291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.10000 0.28000 2056 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846754 -3.3831480 -3.3818717 -3.3803574 -3.3764862 -3.3758837 -2.0033163 -2.0032667 -2.0031925 -2.0031581 -2.0031348 -2.0030552 -2.0023149 -2.0022821 -2.0021601 -2.0021183 -1.4571516 -0.4135862 -0.3841204 -0.3599991 -0.2494890 -0.2001583 0.2343324 0.2710436 0.3018880 0.3173988 0.3250178 0.3631545 0.3828317 0.4413109 0.4584571 0.4672782 0.4703108 0.4742205 0.5708165 0.5889722 0.6491176 0.6653132 0.7684078 0.8546275 0.8730193 0.8896983 0.9450028 0.9829180 1.0047438 1.0453142 1.0726161 1.0865782 1.1238916 1.1692712 1.1853608 1.1976212 1.2521170 1.2706151 1.2772128 1.2865986 1.3104026 1.3478340 1.4145455 1.4695692 1.5030650 1.6229934 1.6965239 1.7417657 1.7459211 1.8120520 1.8334641 1.8471562 1.8834683 1.9425155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.12000 0.28000 2057 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847118 -3.3828135 -3.3822113 -3.3803275 -3.3764520 -3.3759152 -2.0033205 -2.0032758 -2.0031938 -2.0031524 -2.0031067 -2.0030371 -2.0023154 -2.0022825 -2.0021580 -2.0021120 -1.4566807 -0.4163541 -0.3816484 -0.3621604 -0.2441613 -0.2018774 0.2296375 0.2688201 0.2999985 0.3198715 0.3282996 0.3618219 0.3861789 0.4371922 0.4548847 0.4642722 0.4682025 0.4719508 0.5689828 0.5879207 0.6404732 0.6605648 0.7708717 0.8550475 0.8817364 0.8882391 0.9430549 0.9798653 1.0003791 1.0452445 1.0792732 1.1010708 1.1392339 1.1730820 1.1973572 1.2035528 1.2448698 1.2757390 1.2849475 1.2887457 1.3197944 1.3554778 1.4274521 1.4544152 1.4801931 1.6247466 1.7008762 1.7338235 1.7627730 1.8213644 1.8374929 1.8584574 1.8892314 1.9347730 1.9988357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.14000 0.28000 2058 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847487 -3.3825599 -3.3824708 -3.3802973 -3.3764180 -3.3759473 -2.0033217 -2.0032985 -2.0031878 -2.0031543 -2.0030852 -2.0030084 -2.0023073 -2.0022868 -2.0021649 -2.0021078 -1.4562008 -0.4186182 -0.3792313 -0.3645835 -0.2390505 -0.2033941 0.2245313 0.2631822 0.3021582 0.3226153 0.3318802 0.3603207 0.3893173 0.4325694 0.4509426 0.4616506 0.4655569 0.4706044 0.5667931 0.5860338 0.6332319 0.6542474 0.7721115 0.8563977 0.8742102 0.9050051 0.9366160 0.9783132 0.9969713 1.0520261 1.0865095 1.1191265 1.1541643 1.1758959 1.2023432 1.2129803 1.2366468 1.2778369 1.2879754 1.2968795 1.3294416 1.3660496 1.4359360 1.4446330 1.4613420 1.6266879 1.7023143 1.7209837 1.7773241 1.8253143 1.8388083 1.8756035 1.8879387 1.9308229 1.9944337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.16000 0.28000 2059 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847860 -3.3829112 -3.3821268 -3.3802667 -3.3763829 -3.3759806 -2.0033190 -2.0033089 -2.0031954 -2.0031683 -2.0030423 -2.0030005 -2.0023066 -2.0022742 -2.0021670 -2.0020963 -1.4557198 -0.4203528 -0.3769382 -0.3672190 -0.2342250 -0.2046812 0.2196179 0.2556546 0.3064196 0.3255011 0.3355687 0.3588262 0.3920982 0.4277569 0.4467194 0.4595828 0.4623911 0.4701040 0.5636520 0.5834072 0.6276085 0.6461007 0.7736110 0.8579934 0.8687202 0.9150008 0.9315342 0.9821260 0.9969581 1.0617154 1.0945431 1.1392516 1.1674473 1.1777672 1.2055890 1.2174130 1.2296177 1.2790826 1.2887280 1.3057188 1.3379879 1.3784256 1.4305286 1.4436907 1.4576580 1.6294182 1.6924405 1.7162173 1.7880338 1.8209339 1.8457926 1.8611167 1.9000333 1.9393898 1.9884830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 965.491 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.18000 0.28000 2060 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848232 -3.3832605 -3.3817849 -3.3802365 -3.3763480 -3.3760130 -2.0033257 -2.0033189 -2.0031963 -2.0031635 -2.0030310 -2.0029912 -2.0023036 -2.0022797 -2.0021678 -2.0021017 -1.4552451 -0.4215470 -0.3748317 -0.3700187 -0.2297300 -0.2057379 0.2152652 0.2475624 0.3112011 0.3283128 0.3391015 0.3577234 0.3943580 0.4230289 0.4423378 0.4582188 0.4590270 0.4701078 0.5592433 0.5800537 0.6233971 0.6363560 0.7764923 0.8555349 0.8693435 0.9053260 0.9442758 0.9838809 1.0061242 1.0723083 1.1035304 1.1596768 1.1777130 1.1787719 1.2073492 1.2135680 1.2272856 1.2801355 1.2883525 1.3113588 1.3458508 1.3863127 1.4311882 1.4405741 1.4688304 1.6332504 1.6750051 1.7180319 1.7916753 1.8165836 1.8339663 1.8536211 1.9091204 1.9552087 1.9849156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.20000 0.28000 2061 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3836026 -3.3814517 -3.3802079 -3.3763143 -3.3760446 -2.0033456 -2.0033329 -2.0031983 -2.0031714 -2.0030255 -2.0029925 -2.0023168 -2.0022907 -2.0021702 -2.0021005 -1.4547842 -0.4222008 -0.3732901 -0.3726118 -0.2255869 -0.2065892 0.2117018 0.2395550 0.3157393 0.3306524 0.3420867 0.3576432 0.3959520 0.4186055 0.4379630 0.4556694 0.4577104 0.4703871 0.5536366 0.5758416 0.6198373 0.6258383 0.7811239 0.8509912 0.8726495 0.8959001 0.9563583 0.9866760 1.0216348 1.0829019 1.1133604 1.1754204 1.1773016 1.1872262 1.2028867 1.2127246 1.2254036 1.2808850 1.2870063 1.3138652 1.3534814 1.3822207 1.4426260 1.4519666 1.4800853 1.6362632 1.6592148 1.7200822 1.7821864 1.8068433 1.8209035 1.8556090 1.9160758 1.9596923 1.9967552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.22000 0.28000 2062 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848939 -3.3839303 -3.3811321 -3.3801796 -3.3762818 -3.3760745 -2.0033505 -2.0033275 -2.0031907 -2.0031675 -2.0030055 -2.0029730 -2.0022983 -2.0022893 -2.0021591 -2.0020872 -1.4543442 -0.4223257 -0.3760671 -0.3712398 -0.2217967 -0.2072808 0.2090537 0.2319605 0.3197076 0.3319895 0.3442666 0.3591855 0.3968080 0.4146798 0.4337637 0.4525076 0.4580960 0.4708088 0.5471770 0.5705232 0.6141793 0.6174696 0.7872690 0.8477672 0.8713036 0.8955858 0.9609214 0.9959470 1.0398506 1.0931995 1.1239476 1.1702249 1.1790071 1.1988058 1.2009547 1.2155057 1.2234925 1.2817978 1.2870071 1.3158961 1.3533013 1.3801462 1.4595187 1.4732874 1.4912750 1.6303166 1.6560844 1.7204595 1.7626077 1.7853826 1.8280659 1.8540226 1.9211309 1.9597708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.24000 0.28000 2063 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842392 -3.3808312 -3.3801528 -3.3762511 -3.3761030 -2.0033535 -2.0033307 -2.0031874 -2.0031670 -2.0029743 -2.0029669 -2.0022997 -2.0022886 -2.0021570 -2.0020789 -1.4539316 -0.4219430 -0.3791871 -0.3698642 -0.2183491 -0.2078683 0.2073597 0.2249680 0.3229476 0.3320236 0.3458778 0.3622194 0.3969619 0.4113910 0.4298790 0.4496581 0.4593395 0.4712670 0.5402399 0.5638238 0.6052367 0.6127427 0.7943847 0.8470225 0.8663696 0.9033356 0.9605781 1.0085324 1.0591218 1.1027677 1.1341554 1.1602680 1.1709218 1.2035001 1.2067642 1.2167390 1.2274639 1.2815192 1.2905702 1.3186382 1.3403804 1.3906660 1.4755742 1.4949623 1.5073110 1.6176383 1.6642820 1.7168696 1.7381960 1.7718506 1.8308879 1.8551259 1.9182147 1.9667960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.26000 0.28000 2064 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3845250 -3.3805547 -3.3801283 -3.3762228 -3.3761297 -2.0033805 -2.0033351 -2.0031899 -2.0031699 -2.0029583 -2.0029360 -2.0023106 -2.0023011 -2.0021574 -2.0020766 -1.4535526 -0.4210834 -0.3823704 -0.3687379 -0.2152353 -0.2084018 0.2065725 0.2187041 0.3252491 0.3311621 0.3471872 0.3660296 0.3965822 0.4088367 0.4263966 0.4472542 0.4612713 0.4716801 0.5331382 0.5557531 0.5976883 0.6072888 0.8018906 0.8488120 0.8629513 0.9141824 0.9591059 1.0195305 1.0785058 1.1114538 1.1389579 1.1498924 1.1637060 1.2058975 1.2083266 1.2164139 1.2348470 1.2820433 1.2970106 1.3191114 1.3284230 1.4053949 1.4866350 1.5088335 1.5342654 1.6068686 1.6759089 1.7056072 1.7171824 1.7651121 1.8271110 1.8624006 1.9077740 1.9779548 1.9929632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.28000 0.28000 2065 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849842 -3.3847831 -3.3803050 -3.3801057 -3.3761969 -3.3761535 -2.0033950 -2.0033446 -2.0031855 -2.0031617 -2.0029542 -2.0029263 -2.0023144 -2.0023057 -2.0021566 -2.0020699 -1.4532127 -0.4197854 -0.3855913 -0.3678492 -0.2124678 -0.2089004 0.2065323 0.2132962 0.3260375 0.3305113 0.3481664 0.3699513 0.3959196 0.4071030 0.4233517 0.4454466 0.4636408 0.4720047 0.5261201 0.5468302 0.5919024 0.6009089 0.8091515 0.8518456 0.8636523 0.9261067 0.9582322 1.0257472 1.0966118 1.1187682 1.1314983 1.1439323 1.1654904 1.2070569 1.2079574 1.2165244 1.2383278 1.2847851 1.2989397 1.3140704 1.3321741 1.4208284 1.4915573 1.5197343 1.5628254 1.6009635 1.6859290 1.6911920 1.7033917 1.7639406 1.8220254 1.8716592 1.8936203 1.9772970 1.9882141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.28000 2066 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850079 -3.3850076 -3.3800870 -3.3800865 -3.3761741 -3.3761735 -2.0033758 -2.0033459 -2.0031738 -2.0031582 -2.0029449 -2.0029263 -2.0023521 -2.0023348 -2.0021599 -2.0020730 -1.4529166 -0.4180947 -0.3888295 -0.3671732 -0.2102704 -0.2091637 0.2065795 0.2092726 0.3251109 0.3307151 0.3487896 0.3734853 0.3952126 0.4062550 0.4207226 0.4444124 0.4660299 0.4722710 0.5193709 0.5378742 0.5874287 0.5941773 0.8152412 0.8557571 0.8689942 0.9371281 0.9596063 1.0249051 1.1074289 1.1217305 1.1303371 1.1395909 1.1715437 1.2056327 1.2080579 1.2167688 1.2378227 1.2843133 1.2910456 1.3241074 1.3414574 1.4348059 1.4921416 1.5253978 1.5813705 1.6070198 1.6739308 1.6919074 1.7052474 1.7661466 1.8183236 1.8774997 1.8810970 1.9629693 1.9855584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.28000 2067 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851978 -3.3850279 -3.3800707 -3.3799037 -3.3761913 -3.3761553 -2.0033810 -2.0033554 -2.0031774 -2.0031631 -2.0029509 -2.0029290 -2.0023532 -2.0023451 -2.0021656 -2.0020748 -1.4526686 -0.4160652 -0.3920622 -0.3666795 -0.2101435 -0.2077050 0.2041494 0.2089888 0.3236483 0.3309231 0.3491449 0.3762724 0.3945901 0.4063151 0.4184503 0.4443276 0.4675968 0.4728900 0.5131216 0.5296570 0.5833570 0.5882728 0.8191813 0.8626633 0.8765115 0.9438872 0.9657504 1.0171610 1.1006706 1.1289925 1.1383982 1.1417570 1.1758725 1.2028021 1.2069404 1.2159224 1.2355906 1.2717637 1.2945907 1.3379914 1.3547557 1.4449279 1.4898930 1.5249299 1.5808677 1.6287577 1.6665574 1.6891017 1.7202433 1.7702895 1.8164144 1.8630893 1.8867191 1.9467408 1.9755770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.28000 2068 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853483 -3.3850443 -3.3800574 -3.3797595 -3.3762053 -3.3761399 -2.0033879 -2.0033479 -2.0031800 -2.0031605 -2.0029474 -2.0029327 -2.0023701 -2.0023520 -2.0021549 -2.0020769 -1.4524721 -0.4137593 -0.3952597 -0.3663357 -0.2105606 -0.2060566 0.2013444 0.2100855 0.3223658 0.3307226 0.3493602 0.3781499 0.3941118 0.4071692 0.4164761 0.4453592 0.4673114 0.4743962 0.5077767 0.5227001 0.5786707 0.5846142 0.8209965 0.8730691 0.8841779 0.9456283 0.9755392 1.0058736 1.0908259 1.1336463 1.1432394 1.1534168 1.1778058 1.1998093 1.2053988 1.2143549 1.2336767 1.2601015 1.2983242 1.3521254 1.3718651 1.4492759 1.4852820 1.5197299 1.5759252 1.6467549 1.6649111 1.6961134 1.7368568 1.7752882 1.8157129 1.8503540 1.8877595 1.9316858 1.9628327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.28000 2069 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3850556 -3.3800480 -3.3796532 -3.3762150 -3.3761292 -2.0033966 -2.0033337 -2.0031765 -2.0031614 -2.0029526 -2.0029294 -2.0023891 -2.0023388 -2.0021601 -2.0020708 -1.4523298 -0.4112638 -0.3983664 -0.3661134 -0.2109242 -0.2048164 0.1992784 0.2111811 0.3214788 0.3302184 0.3495110 0.3792241 0.3937813 0.4085083 0.4147335 0.4475175 0.4653411 0.4761534 0.5039055 0.5172865 0.5742766 0.5826986 0.8215713 0.8845363 0.8920030 0.9433040 0.9840374 0.9960701 1.0831050 1.1352257 1.1461593 1.1642317 1.1800714 1.1973002 1.2045999 1.2125315 1.2318304 1.2506802 1.3010614 1.3653820 1.3910796 1.4480862 1.4771491 1.5129304 1.5722063 1.6515279 1.6725187 1.7082954 1.7555688 1.7797337 1.8140394 1.8412258 1.8824965 1.9206528 1.9497102 1.9895384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 791.024 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.080 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.28000 2070 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855243 -3.3850623 -3.3800423 -3.3795888 -3.3762208 -3.3761225 -2.0033986 -2.0033328 -2.0031630 -2.0031579 -2.0029483 -2.0029328 -2.0023877 -2.0023405 -2.0021574 -2.0020781 -1.4522437 -0.4087742 -0.4012114 -0.3659897 -0.2111647 -0.2040513 0.1980328 0.2119564 0.3210008 0.3297099 0.3496115 0.3797313 0.3935892 0.4099895 0.4131752 0.4503674 0.4624785 0.4773918 0.5018451 0.5136847 0.5713405 0.5817118 0.8216643 0.8908961 0.9036266 0.9360797 0.9860641 0.9939123 1.0789121 1.1339741 1.1470195 1.1718850 1.1848179 1.1950121 1.2041215 1.2111325 1.2293522 1.2450051 1.3026022 1.3760834 1.4092143 1.4448843 1.4650149 1.5078373 1.5707274 1.6514501 1.6806227 1.7180642 1.7755058 1.7828398 1.8082427 1.8364480 1.8753613 1.9136765 1.9389039 1.9811650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.40000 0.28000 2071 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850651 -3.3800412 -3.3795674 -3.3762232 -3.3761203 -2.0034055 -2.0033349 -2.0031721 -2.0031663 -2.0029573 -2.0029465 -2.0023899 -2.0023536 -2.0021619 -2.0020820 -1.4522148 -0.4072987 -0.4028038 -0.3659502 -0.2112491 -0.2037931 0.1976173 0.2122337 0.3208560 0.3294955 0.3496468 0.3798746 0.3935274 0.4110933 0.4120651 0.4521085 0.4606965 0.4778137 0.5012773 0.5123713 0.5703173 0.5813953 0.8216581 0.8925238 0.9124178 0.9290604 0.9853820 0.9948794 1.0777595 1.1327329 1.1471513 1.1750620 1.1861148 1.1949346 1.2032657 1.2103603 1.2277846 1.2432022 1.3030237 1.3803726 1.4179673 1.4450748 1.4558739 1.5060195 1.5703633 1.6512813 1.6836594 1.7215406 1.7830480 1.7912047 1.7988031 1.8345637 1.8723294 1.9111287 1.9344579 1.9786128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1591.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80000 0.28000 2072 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845427 -3.3845101 -3.3804953 -3.3804619 -3.3766269 -3.3757539 -2.0032893 -2.0032223 -2.0031906 -2.0031710 -2.0031515 -2.0030724 -2.0023185 -2.0022757 -2.0021867 -2.0021363 -1.4591122 -0.3979054 -0.3908314 -0.3552917 -0.2755726 -0.1906576 0.2288907 0.2803716 0.3106668 0.3109377 0.3407896 0.3662181 0.3692849 0.4515502 0.4647308 0.4830919 0.4869993 0.4894101 0.5775732 0.5900238 0.6783693 0.6932986 0.7313133 0.8257184 0.8697341 0.9109315 0.9435223 0.9767792 0.9969829 1.0251063 1.0662777 1.0897715 1.1083766 1.1489442 1.1635757 1.1761850 1.2074760 1.2498326 1.2726393 1.2798937 1.3036833 1.3476987 1.3623018 1.5046178 1.5867845 1.6266377 1.6578716 1.6671388 1.6998680 1.7352701 1.7846603 1.8800009 1.9025273 1.9179001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.28000 2073 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847127 -3.3845054 -3.3804956 -3.3802905 -3.3766460 -3.3757364 -2.0032805 -2.0032162 -2.0031883 -2.0031734 -2.0031546 -2.0030715 -2.0023098 -2.0022716 -2.0021860 -2.0021341 -1.4593790 -0.3985168 -0.3870384 -0.3560515 -0.2796895 -0.1890972 0.2249446 0.2834742 0.3092940 0.3111577 0.3458707 0.3638711 0.3713532 0.4526690 0.4638784 0.4855541 0.4900860 0.4934851 0.5721216 0.5966144 0.6776696 0.6963585 0.7276576 0.8282266 0.8634104 0.9123886 0.9447166 0.9785008 0.9823357 1.0206091 1.0677360 1.0949250 1.1124607 1.1513739 1.1701662 1.1726473 1.1978578 1.2441983 1.2701479 1.2788197 1.3065126 1.3505035 1.3662978 1.4975477 1.5818595 1.6223779 1.6469613 1.6694701 1.6980531 1.7199120 1.7767618 1.8766836 1.9096617 1.9299454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.84000 0.28000 2074 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848598 -3.3844895 -3.3805073 -3.3801419 -3.3766602 -3.3757227 -2.0032625 -2.0032065 -2.0031788 -2.0031696 -2.0031556 -2.0030658 -2.0022834 -2.0022755 -2.0021850 -2.0021334 -1.4595915 -0.3994970 -0.3825919 -0.3574775 -0.2830732 -0.1878129 0.2215907 0.2857859 0.3081647 0.3118212 0.3492596 0.3617582 0.3740982 0.4538098 0.4628370 0.4875676 0.4926098 0.4975349 0.5663559 0.6038201 0.6734841 0.6972439 0.7286025 0.8316265 0.8573674 0.9152518 0.9468013 0.9652389 0.9771601 1.0207777 1.0670207 1.0991084 1.1252695 1.1495839 1.1650386 1.1756361 1.1952130 1.2383336 1.2688439 1.2774857 1.3077194 1.3468281 1.3839122 1.4872565 1.5785683 1.6075562 1.6372187 1.6751481 1.6928686 1.7116464 1.7762337 1.8684845 1.9222728 1.9419103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.28000 2075 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849666 -3.3844782 -3.3805168 -3.3800342 -3.3766713 -3.3757126 -2.0032543 -2.0032055 -2.0031824 -2.0031628 -2.0031477 -2.0030869 -2.0022896 -2.0022652 -2.0021877 -2.0021360 -1.4597461 -0.4003146 -0.3782315 -0.3594775 -0.2855893 -0.1868572 0.2190643 0.2872923 0.3073532 0.3126106 0.3512766 0.3600818 0.3767761 0.4549387 0.4617604 0.4890488 0.4945518 0.5010988 0.5610416 0.6111435 0.6665846 0.6979967 0.7316141 0.8318158 0.8565679 0.9193102 0.9463561 0.9535357 0.9700329 1.0238453 1.0693976 1.0981945 1.1414404 1.1459675 1.1626082 1.1731682 1.1956780 1.2322573 1.2684099 1.2753946 1.3077056 1.3435884 1.4054710 1.4762304 1.5713764 1.5976043 1.6261432 1.6758930 1.6880777 1.7082686 1.7815059 1.8627748 1.9273705 1.9567557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.28000 2076 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850314 -3.3844712 -3.3805227 -3.3799687 -3.3766779 -3.3757064 -2.0032466 -2.0032097 -2.0031943 -2.0031618 -2.0031422 -2.0030810 -2.0022901 -2.0022733 -2.0021853 -2.0021381 -1.4598399 -0.4008350 -0.3745575 -0.3616714 -0.2871379 -0.1862675 0.2175011 0.2881158 0.3068637 0.3132315 0.3523577 0.3589612 0.3786873 0.4559093 0.4608368 0.4899565 0.4957960 0.5036687 0.5571611 0.6174196 0.6598323 0.6987479 0.7343204 0.8291173 0.8601617 0.9244047 0.9386254 0.9490861 0.9650629 1.0263751 1.0756936 1.0927782 1.1432281 1.1528068 1.1648744 1.1720578 1.1918097 1.2283698 1.2687373 1.2735111 1.3075658 1.3415989 1.4262391 1.4657215 1.5597951 1.5978781 1.6144313 1.6731515 1.6889648 1.7052234 1.7877802 1.8600947 1.9255282 1.9742835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 813.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.90000 0.28000 2077 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850530 -3.3844694 -3.3805246 -3.3799474 -3.3766803 -3.3757044 -2.0032562 -2.0032175 -2.0032086 -2.0031600 -2.0031411 -2.0030774 -2.0022925 -2.0022775 -2.0021796 -2.0021493 -1.4598713 -0.4010125 -0.3728866 -0.3628396 -0.2876604 -0.1860685 0.2169720 0.2883712 0.3067031 0.3134632 0.3527096 0.3585545 0.3793725 0.4563397 0.4604239 0.4902579 0.4962249 0.5046305 0.5557132 0.6201604 0.6568207 0.6990596 0.7353795 0.8277148 0.8622440 0.9300391 0.9312837 0.9474228 0.9637447 1.0272242 1.0837601 1.0849133 1.1422504 1.1552630 1.1657401 1.1789252 1.1843398 1.2270306 1.2691884 1.2721247 1.3073529 1.3409719 1.4374609 1.4590212 1.5540657 1.6023991 1.6062084 1.6719330 1.6899945 1.7033593 1.7904116 1.8594458 1.9237546 1.9867372 1.9943881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 663.655 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.08000 0.30000 2078 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845512 -3.3833213 -3.3816969 -3.3804780 -3.3764920 -3.3758787 -2.0033153 -2.0032612 -2.0031914 -2.0031649 -2.0031381 -2.0030589 -2.0023138 -2.0022808 -2.0021572 -2.0021158 -1.4573067 -0.4142163 -0.3849271 -0.3576016 -0.2504911 -0.2003284 0.2366437 0.2690034 0.3059952 0.3161119 0.3240868 0.3615553 0.3827870 0.4424400 0.4601650 0.4674013 0.4707726 0.4742739 0.5704551 0.5934480 0.6541033 0.6664995 0.7646059 0.8485707 0.8718243 0.8953843 0.9400193 0.9784482 1.0133647 1.0512638 1.0726309 1.0792897 1.1225745 1.1614098 1.1771547 1.1984956 1.2525552 1.2682039 1.2779942 1.2863706 1.3072609 1.3418323 1.4155540 1.4779188 1.5121042 1.6162607 1.6927455 1.7224318 1.7437282 1.8091261 1.8336227 1.8543979 1.8915766 1.9495718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.10000 0.30000 2079 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845865 -3.3829925 -3.3820304 -3.3804488 -3.3764588 -3.3759093 -2.0033205 -2.0032692 -2.0031939 -2.0031558 -2.0031215 -2.0030425 -2.0023164 -2.0022866 -2.0021568 -2.0021168 -1.4568646 -0.4171702 -0.3825029 -0.3594176 -0.2453523 -0.2020795 0.2323288 0.2680679 0.3030738 0.3182449 0.3269707 0.3603589 0.3862392 0.4387120 0.4568649 0.4642622 0.4690113 0.4716138 0.5689304 0.5928873 0.6449754 0.6625685 0.7671033 0.8520928 0.8824040 0.8888280 0.9378268 0.9811931 1.0097642 1.0449915 1.0745433 1.0915775 1.1371937 1.1663412 1.1920235 1.2022987 1.2451870 1.2722332 1.2853819 1.2877451 1.3169908 1.3486810 1.4291324 1.4646127 1.4877271 1.6175628 1.6954275 1.7355969 1.7471247 1.8171588 1.8393833 1.8595698 1.8988795 1.9390721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.12000 0.30000 2080 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846228 -3.3826534 -3.3823747 -3.3804189 -3.3764247 -3.3759413 -2.0033239 -2.0032881 -2.0031907 -2.0031503 -2.0031039 -2.0030242 -2.0023133 -2.0022896 -2.0021661 -2.0021080 -1.4564106 -0.4196215 -0.3801079 -0.3615601 -0.2403878 -0.2036411 0.2273789 0.2643481 0.3035681 0.3207092 0.3302610 0.3590355 0.3895349 0.4343076 0.4532566 0.4614622 0.4672073 0.4694227 0.5673627 0.5913130 0.6368220 0.6573902 0.7680317 0.8543318 0.8801844 0.8994221 0.9359949 0.9770629 1.0071191 1.0473170 1.0785730 1.1076071 1.1515963 1.1701687 1.2016419 1.2087304 1.2368243 1.2740430 1.2878947 1.2946316 1.3272059 1.3591698 1.4391940 1.4538334 1.4681442 1.6187160 1.6951717 1.7320124 1.7609981 1.8192791 1.8406772 1.8761501 1.8947914 1.9310725 1.9976145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.14000 0.30000 2081 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846601 -3.3827251 -3.3823088 -3.3803880 -3.3763900 -3.3759739 -2.0033212 -2.0033019 -2.0031889 -2.0031534 -2.0030592 -2.0030030 -2.0023086 -2.0022861 -2.0021597 -2.0021033 -1.4559519 -0.4215373 -0.3778142 -0.3639769 -0.2356754 -0.2049765 0.2224812 0.2582517 0.3066447 0.3234181 0.3337321 0.3576799 0.3925216 0.4295417 0.4493531 0.4591889 0.4644820 0.4685311 0.5650909 0.5888730 0.6301373 0.6505053 0.7687793 0.8572160 0.8732864 0.9150096 0.9305760 0.9775699 1.0043265 1.0551550 1.0848282 1.1260053 1.1644193 1.1732306 1.2056450 1.2161714 1.2282855 1.2749308 1.2886958 1.3023972 1.3360630 1.3726918 1.4362166 1.4477979 1.4649499 1.6207520 1.6896708 1.7255984 1.7749806 1.8173187 1.8405927 1.8699337 1.8975885 1.9380480 1.9911599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1045.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.16000 0.30000 2082 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846972 -3.3830762 -3.3819652 -3.3803576 -3.3763552 -3.3760071 -2.0033258 -2.0033150 -2.0031959 -2.0031680 -2.0030447 -2.0030092 -2.0023084 -2.0022920 -2.0021682 -2.0021010 -1.4554960 -0.4229008 -0.3756839 -0.3666229 -0.2312692 -0.2060733 0.2180498 0.2510173 0.3107724 0.3262066 0.3371669 0.3565482 0.3950291 0.4247342 0.4452101 0.4575940 0.4613461 0.4684106 0.5615824 0.5856301 0.6250624 0.6419010 0.7706534 0.8587719 0.8693494 0.9129445 0.9375858 0.9860273 1.0028884 1.0642164 1.0933128 1.1456668 1.1726094 1.1768950 1.2078311 1.2150817 1.2241674 1.2752967 1.2885920 1.3080342 1.3434590 1.3846969 1.4335419 1.4416913 1.4763244 1.6243002 1.6779128 1.7219593 1.7837063 1.8109349 1.8419832 1.8436925 1.9082743 1.9545046 1.9850774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.18000 0.30000 2083 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847339 -3.3834224 -3.3816270 -3.3803275 -3.3763207 -3.3760394 -2.0033410 -2.0033275 -2.0031989 -2.0031626 -2.0030247 -2.0029972 -2.0023047 -2.0022889 -2.0021691 -2.0021020 -1.4550500 -0.4237064 -0.3737700 -0.3694531 -0.2271979 -0.2069457 0.2143396 0.2434937 0.3149658 0.3287538 0.3402581 0.3561293 0.3968878 0.4201477 0.4409541 0.4568205 0.4582262 0.4686575 0.5567033 0.5814961 0.6212291 0.6321430 0.7743130 0.8552285 0.8720116 0.9013025 0.9523793 0.9945455 1.0087181 1.0731238 1.1036687 1.1652228 1.1726423 1.1829179 1.2049866 1.2125857 1.2234694 1.2758122 1.2874997 1.3110000 1.3509935 1.3855110 1.4384728 1.4515722 1.4880511 1.6294677 1.6630510 1.7201068 1.7781677 1.8110256 1.8152035 1.8465638 1.9128519 1.9671364 1.9906674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.20000 0.30000 2084 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3837576 -3.3812995 -3.3802988 -3.3762876 -3.3760703 -2.0033466 -2.0033339 -2.0031974 -2.0031661 -2.0030125 -2.0029785 -2.0022964 -2.0022877 -2.0021623 -2.0020950 -1.4546208 -0.4239599 -0.3726165 -0.3719237 -0.2234708 -0.2076291 0.2114993 0.2361464 0.3187729 0.3305338 0.3427075 0.3570075 0.3979832 0.4160007 0.4367541 0.4551006 0.4571396 0.4690953 0.5507195 0.5762588 0.6176043 0.6224515 0.7797497 0.8506132 0.8749789 0.8943988 0.9633533 0.9994660 1.0250826 1.0816956 1.1151442 1.1681141 1.1791994 1.1862226 1.2015630 1.2143546 1.2216067 1.2771458 1.2858860 1.3127945 1.3575602 1.3775290 1.4540799 1.4715977 1.4987696 1.6328750 1.6516177 1.7174989 1.7590256 1.7926858 1.8179612 1.8478143 1.9156291 1.9694247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 655.067 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.22000 0.30000 2085 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848026 -3.3840762 -3.3809886 -3.3802708 -3.3762559 -3.3760998 -2.0033500 -2.0033376 -2.0031950 -2.0031661 -2.0029828 -2.0029675 -2.0022906 -2.0022808 -2.0021542 -2.0020877 -1.4542148 -0.4236780 -0.3756115 -0.3706336 -0.2200880 -0.2081672 0.2095891 0.2292435 0.3220290 0.3310629 0.3445694 0.3593365 0.3982977 0.4124658 0.4327649 0.4523766 0.4582488 0.4696092 0.5440516 0.5697038 0.6114090 0.6157591 0.7865663 0.8476015 0.8716791 0.8982958 0.9679539 1.0076798 1.0449022 1.0899925 1.1269046 1.1593409 1.1723784 1.1983423 1.2033696 1.2147314 1.2232256 1.2795196 1.2850604 1.3150257 1.3507619 1.3811115 1.4727775 1.4953677 1.5098036 1.6245884 1.6555642 1.7112956 1.7365916 1.7758297 1.8225150 1.8503136 1.9160736 1.9728874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.24000 0.30000 2086 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848336 -3.3843745 -3.3806994 -3.3802456 -3.3762265 -3.3761274 -2.0033772 -2.0033337 -2.0031922 -2.0031691 -2.0029763 -2.0029540 -2.0023144 -2.0022869 -2.0021610 -2.0020772 -1.4538380 -0.4228871 -0.3788331 -0.3694800 -0.2170655 -0.2085858 0.2085884 0.2229537 0.3246579 0.3303909 0.3460731 0.3626134 0.3979561 0.4096680 0.4291049 0.4500008 0.4601363 0.4701146 0.5370995 0.5618494 0.6038859 0.6109198 0.7942549 0.8471123 0.8666214 0.9083445 0.9682172 1.0173941 1.0654296 1.0978621 1.1369197 1.1475384 1.1625839 1.2051121 1.2064765 1.2132138 1.2296105 1.2810977 1.2877800 1.3177047 1.3354569 1.3942656 1.4896657 1.5107503 1.5302903 1.6130753 1.6670763 1.6986854 1.7173697 1.7650673 1.8215091 1.8570831 1.9112289 1.9797474 1.9997505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1074.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.26000 0.30000 2087 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846462 -3.3804355 -3.3802220 -3.3761991 -3.3761525 -2.0033634 -2.0033360 -2.0031892 -2.0031662 -2.0029588 -2.0029325 -2.0023100 -2.0023016 -2.0021570 -2.0020652 -1.4534960 -0.4216219 -0.3821394 -0.3685670 -0.2144875 -0.2088354 0.2083896 0.2174042 0.3263592 0.3292847 0.3472052 0.3661956 0.3972085 0.4076732 0.4258484 0.4481096 0.4625207 0.4705710 0.5301972 0.5531408 0.5976214 0.6053286 0.8023195 0.8490941 0.8636920 0.9206412 0.9669700 1.0243896 1.0855104 1.1049571 1.1336014 1.1419680 1.1595293 1.2070988 1.2085534 1.2134655 1.2351529 1.2826983 1.2946242 1.3158007 1.3263167 1.4095569 1.5001200 1.5196204 1.5567807 1.6052453 1.6764724 1.6879528 1.7018453 1.7603628 1.8182455 1.8665390 1.9014661 1.9828204 1.9878487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.30000 2088 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848882 -3.3848876 -3.3802008 -3.3802007 -3.3761752 -3.3761744 -2.0033641 -2.0033362 -2.0031802 -2.0031609 -2.0029447 -2.0029192 -2.0023340 -2.0023009 -2.0021566 -2.0020655 -1.4531936 -0.4199257 -0.3855050 -0.3678730 -0.2126456 -0.2086522 0.2087110 0.2127879 0.3259530 0.3294156 0.3478781 0.3695937 0.3963223 0.4065098 0.4230037 0.4468270 0.4649330 0.4710499 0.5236006 0.5443205 0.5924867 0.5991239 0.8101359 0.8525243 0.8645568 0.9337008 0.9657310 1.0253326 1.1015139 1.1100842 1.1256902 1.1393136 1.1651313 1.2075256 1.2080533 1.2151472 1.2365548 1.2852483 1.2960719 1.3111501 1.3320186 1.4244913 1.5027828 1.5256478 1.5756267 1.6068247 1.6704694 1.6888205 1.6995729 1.7601344 1.8154525 1.8758792 1.8885861 1.9671847 1.9857344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 881.152 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.30000 0.30000 2089 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850958 -3.3849102 -3.3801830 -3.3800001 -3.3761938 -3.3761546 -2.0033774 -2.0033462 -2.0031811 -2.0031676 -2.0029559 -2.0029243 -2.0023480 -2.0023180 -2.0021659 -2.0020717 -1.4529350 -0.4178509 -0.3889049 -0.3673669 -0.2119363 -0.2076602 0.2077720 0.2107129 0.3243884 0.3301800 0.3481349 0.3724565 0.3954946 0.4061837 0.4205317 0.4462960 0.4665392 0.4719487 0.5175501 0.5361230 0.5876251 0.5933852 0.8166753 0.8572742 0.8694756 0.9455497 0.9658992 1.0191114 1.0995633 1.1174637 1.1306565 1.1412092 1.1707527 1.2047751 1.2076705 1.2160381 1.2346314 1.2803826 1.2923483 1.3224705 1.3418571 1.4366914 1.5000823 1.5264506 1.5759901 1.6233216 1.6673036 1.6847997 1.7149140 1.7630137 1.8140621 1.8741260 1.8836602 1.9496211 1.9761020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.32000 0.30000 2090 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852665 -3.3849281 -3.3801686 -3.3798359 -3.3762095 -3.3761374 -2.0033838 -2.0033446 -2.0031817 -2.0031683 -2.0029531 -2.0029355 -2.0023558 -2.0023225 -2.0021549 -2.0020739 -1.4527238 -0.4154585 -0.3923074 -0.3670143 -0.2119816 -0.2062485 0.2049438 0.2115778 0.3229150 0.3305892 0.3481230 0.3745826 0.3948179 0.4066522 0.4183684 0.4466453 0.4665509 0.4736207 0.5123712 0.5290817 0.5821556 0.5894375 0.8209187 0.8650014 0.8765037 0.9519050 0.9702190 1.0080792 1.0908711 1.1229249 1.1402854 1.1497383 1.1742258 1.2015292 1.2063872 1.2151507 1.2322046 1.2684739 1.2956859 1.3366753 1.3558355 1.4436510 1.4934476 1.5228924 1.5693589 1.6409934 1.6641214 1.6961380 1.7310962 1.7681639 1.8142025 1.8610565 1.8860351 1.9340897 1.9628555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.34000 0.30000 2091 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3849416 -3.3801565 -3.3797101 -3.3762213 -3.3761241 -2.0033863 -2.0033434 -2.0031798 -2.0031575 -2.0029554 -2.0029319 -2.0023769 -2.0023310 -2.0021582 -2.0020734 -1.4525629 -0.4128286 -0.3956628 -0.3667827 -0.2122366 -0.2049677 0.2026299 0.2127229 0.3218051 0.3306044 0.3480051 0.3759526 0.3943183 0.4077330 0.4164450 0.4479331 0.4651810 0.4754525 0.5084675 0.5234910 0.5768164 0.5870740 0.8229683 0.8756997 0.8839802 0.9509164 0.9773586 0.9968557 1.0840838 1.1270282 1.1458402 1.1595859 1.1773092 1.1993477 1.2047134 1.2127608 1.2306763 1.2579493 1.2988874 1.3507652 1.3732206 1.4438916 1.4829259 1.5178751 1.5638351 1.6500441 1.6682798 1.7120166 1.7492973 1.7742111 1.8146008 1.8507211 1.8803194 1.9244305 1.9493216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.36000 0.30000 2092 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854854 -3.3849510 -3.3801491 -3.3796249 -3.3762291 -3.3761155 -2.0033931 -2.0033442 -2.0031737 -2.0031571 -2.0029601 -2.0029400 -2.0023922 -2.0023278 -2.0021612 -2.0020720 -1.4524544 -0.4101017 -0.3988568 -0.3666448 -0.2124788 -0.2040424 0.2010748 0.2136599 0.3211119 0.3303951 0.3478916 0.3767098 0.3939878 0.4091283 0.4147229 0.4499907 0.4629205 0.4768092 0.5061224 0.5195038 0.5727233 0.5856852 0.8237393 0.8853782 0.8930102 0.9442834 0.9809230 0.9911111 1.0809908 1.1300515 1.1448714 1.1668796 1.1830482 1.1980925 1.2032006 1.2102519 1.2293455 1.2497626 1.3009699 1.3636125 1.3919275 1.4390225 1.4688346 1.5138258 1.5612270 1.6514866 1.6784679 1.7235969 1.7694289 1.7796248 1.8129734 1.8443452 1.8705598 1.9171130 1.9391955 1.9878211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.30000 2093 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855291 -3.3849556 -3.3801451 -3.3795816 -3.3762333 -3.3761109 -2.0033918 -2.0033351 -2.0031689 -2.0031560 -2.0029595 -2.0029331 -2.0023898 -2.0023192 -2.0021623 -2.0020757 -1.4523998 -0.4077591 -0.4014275 -0.3665810 -0.2126179 -0.2035615 0.2002980 0.2141807 0.3207948 0.3302037 0.3478290 0.3770351 0.3938273 0.4104298 0.4133343 0.4520374 0.4607203 0.4774800 0.5051749 0.5173569 0.5705308 0.5850276 0.8239639 0.8894516 0.9037240 0.9351211 0.9807516 0.9907694 1.0807050 1.1320901 1.1408841 1.1723465 1.1864196 1.1988604 1.2020679 1.2089755 1.2278362 1.2454293 1.3019379 1.3724105 1.4068176 1.4345940 1.4551583 1.5116897 1.5605754 1.6518114 1.6853268 1.7291809 1.7802515 1.7904284 1.8066464 1.8409318 1.8649512 1.9101991 1.9345303 1.9808130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.30000 2094 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844507 -3.3844124 -3.3805959 -3.3805568 -3.3766054 -3.3757738 -2.0032931 -2.0032275 -2.0031927 -2.0031679 -2.0031516 -2.0030705 -2.0023209 -2.0022787 -2.0021863 -2.0021354 -1.4588137 -0.3996035 -0.3922948 -0.3548571 -0.2704952 -0.1927374 0.2333133 0.2761555 0.3112971 0.3122328 0.3350192 0.3665407 0.3697842 0.4501783 0.4657332 0.4803378 0.4839252 0.4855557 0.5828843 0.5846059 0.6751170 0.6889862 0.7375730 0.8233721 0.8738088 0.9093756 0.9414100 0.9694288 1.0131955 1.0337570 1.0601573 1.0950355 1.1108295 1.1430691 1.1581377 1.1816400 1.2180721 1.2551393 1.2754655 1.2789216 1.3014018 1.3422980 1.3694151 1.5026699 1.5897895 1.6146959 1.6671279 1.6726580 1.7050185 1.7501354 1.8005567 1.8701014 1.9039091 1.9129474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.30000 2095 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846362 -3.3844085 -3.3805953 -3.3803698 -3.3766262 -3.3757546 -2.0032845 -2.0032207 -2.0031904 -2.0031722 -2.0031538 -2.0030699 -2.0023122 -2.0022750 -2.0021859 -2.0021335 -1.4590931 -0.3981957 -0.3906756 -0.3556265 -0.2746522 -0.1910764 0.2295093 0.2794423 0.3104090 0.3117677 0.3399420 0.3663089 0.3696395 0.4513816 0.4651280 0.4830279 0.4866465 0.4897548 0.5772408 0.5907692 0.6755637 0.6921118 0.7325814 0.8252272 0.8686284 0.9105239 0.9427430 0.9748030 0.9981387 1.0267482 1.0656306 1.0944783 1.1128863 1.1461826 1.1681382 1.1762498 1.2060526 1.2500438 1.2729912 1.2793435 1.3043330 1.3482328 1.3666240 1.4970410 1.5843731 1.6190090 1.6562351 1.6776052 1.7001952 1.7353068 1.7886807 1.8708511 1.9032004 1.9214538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 655.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.30000 2096 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848027 -3.3843908 -3.3806092 -3.3802027 -3.3766432 -3.3757391 -2.0032789 -2.0032182 -2.0031970 -2.0031751 -2.0031580 -2.0030709 -2.0023092 -2.0022828 -2.0021890 -2.0021402 -1.4593227 -0.3986891 -0.3867957 -0.3570579 -0.2781711 -0.1896569 0.2260532 0.2821075 0.3092799 0.3121767 0.3435035 0.3640902 0.3723446 0.4526272 0.4641863 0.4852975 0.4890182 0.4938558 0.5710864 0.5978227 0.6729110 0.6929397 0.7315478 0.8292717 0.8616092 0.9140024 0.9457141 0.9736202 0.9842207 1.0226732 1.0662618 1.1001739 1.1203751 1.1454978 1.1676557 1.1776634 1.1986140 1.2438615 1.2713387 1.2792547 1.3060084 1.3472204 1.3781022 1.4875464 1.5803386 1.6104759 1.6465793 1.6868088 1.6968673 1.7240313 1.7817065 1.8617990 1.9160548 1.9286266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.84000 0.30000 2097 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849298 -3.3843773 -3.3806202 -3.3800733 -3.3766554 -3.3757270 -2.0032494 -2.0032075 -2.0031762 -2.0031677 -2.0031477 -2.0030802 -2.0022897 -2.0022742 -2.0021882 -2.0021325 -1.4594985 -0.3994907 -0.3824027 -0.3590948 -0.2809223 -0.1885377 0.2232656 0.2840075 0.3083899 0.3128331 0.3458466 0.3621404 0.3752460 0.4539257 0.4631005 0.4870793 0.4910585 0.4974709 0.5651353 0.6054665 0.6665686 0.6936567 0.7332640 0.8318186 0.8580867 0.9191353 0.9477665 0.9645487 0.9735963 1.0234279 1.0673639 1.1027783 1.1333709 1.1442680 1.1619876 1.1780908 1.1973080 1.2381045 1.2707106 1.2784589 1.3066568 1.3434769 1.3982266 1.4768857 1.5737554 1.6015088 1.6371837 1.6855203 1.6983571 1.7199624 1.7810174 1.8545541 1.9249580 1.9381365 1.9996755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.30000 2098 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850158 -3.3843678 -3.3806276 -3.3799869 -3.3766643 -3.3757188 -2.0032473 -2.0032122 -2.0031918 -2.0031614 -2.0031430 -2.0030790 -2.0022917 -2.0022743 -2.0021859 -2.0021365 -1.4596176 -0.4001211 -0.3782903 -0.3615008 -0.2828080 -0.1877651 0.2213250 0.2851845 0.3077905 0.3134523 0.3472664 0.3606915 0.3775924 0.4551512 0.4620376 0.4882955 0.4925777 0.5002827 0.5602751 0.6130000 0.6586602 0.6946576 0.7356398 0.8302510 0.8607142 0.9254088 0.9460242 0.9547622 0.9658522 1.0259184 1.0721719 1.0993801 1.1411877 1.1472167 1.1617915 1.1755391 1.1950615 1.2331187 1.2705131 1.2777745 1.3066058 1.3405614 1.4201208 1.4667000 1.5615612 1.5999733 1.6263454 1.6798883 1.7023105 1.7174809 1.7849015 1.8514819 1.9207707 1.9561694 1.9956297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.30000 2099 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850592 -3.3843635 -3.3806315 -3.3799438 -3.3766687 -3.3757146 -2.0032489 -2.0032158 -2.0031915 -2.0031605 -2.0031358 -2.0030753 -2.0022932 -2.0022753 -2.0021761 -2.0021386 -1.4596776 -0.4004553 -0.3753894 -0.3635184 -0.2837654 -0.1873709 0.2203321 0.2857343 0.3074943 0.3138194 0.3479559 0.3599034 0.3788870 0.4560023 0.4612867 0.4889111 0.4933978 0.5018765 0.5574880 0.6185232 0.6526072 0.6953510 0.7372083 0.8280002 0.8645362 0.9321527 0.9408229 0.9477099 0.9629641 1.0274868 1.0798177 1.0919412 1.1409722 1.1503220 1.1686864 1.1765262 1.1880789 1.2307339 1.2706096 1.2768339 1.3064833 1.3390974 1.4383823 1.4573502 1.5512325 1.6032027 1.6169896 1.6769972 1.7058867 1.7141573 1.7883878 1.8513293 1.9155237 1.9737405 1.9880028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.08000 0.32000 2100 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844535 -3.3831699 -3.3818514 -3.3805782 -3.3764646 -3.3759048 -2.0033258 -2.0032755 -2.0031946 -2.0031638 -2.0031240 -2.0030457 -2.0023155 -2.0022854 -2.0021673 -2.0021140 -1.4570190 -0.4178419 -0.3832681 -0.3570689 -0.2463389 -0.2022119 0.2346329 0.2665402 0.3064916 0.3170080 0.3259929 0.3587861 0.3862972 0.4401763 0.4585428 0.4642429 0.4686138 0.4721735 0.5690412 0.5976374 0.6492854 0.6643324 0.7637243 0.8464156 0.8793429 0.8958725 0.9315821 0.9786722 1.0135808 1.0503325 1.0778968 1.0852524 1.1356244 1.1582637 1.1843226 1.2030373 1.2456680 1.2689077 1.2859635 1.2873599 1.3149107 1.3420936 1.4303558 1.4734776 1.4944311 1.6107145 1.6887950 1.7201818 1.7462371 1.8173433 1.8374851 1.8641010 1.9100649 1.9449340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.10000 0.32000 2101 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844890 -3.3828353 -3.3821908 -3.3805486 -3.3764306 -3.3759363 -2.0033279 -2.0032842 -2.0031939 -2.0031544 -2.0031140 -2.0030362 -2.0023150 -2.0022891 -2.0021632 -2.0021106 -1.4565937 -0.4204839 -0.3809112 -0.3588664 -0.2415750 -0.2037966 0.2298879 0.2643074 0.3058919 0.3191760 0.3289178 0.3575566 0.3897385 0.4361070 0.4552481 0.4612709 0.4673032 0.4694069 0.5679608 0.5965566 0.6407520 0.6599851 0.7644687 0.8502917 0.8847544 0.8969045 0.9300368 0.9790814 1.0127776 1.0456435 1.0776763 1.0990342 1.1491344 1.1633012 1.1978947 1.2070125 1.2371114 1.2704214 1.2879954 1.2930911 1.3253080 1.3525274 1.4412022 1.4634722 1.4738750 1.6113486 1.6872398 1.7349218 1.7479759 1.8166242 1.8429568 1.8752400 1.9068597 1.9331464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.12000 0.32000 2102 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845257 -3.3825384 -3.3824923 -3.3805180 -3.3763959 -3.3759685 -2.0033188 -2.0032910 -2.0031848 -2.0031468 -2.0030791 -2.0030170 -2.0023084 -2.0022894 -2.0021590 -2.0021033 -1.4561608 -0.4225878 -0.3786332 -0.3610010 -0.2370314 -0.2051577 0.2250576 0.2597325 0.3077968 0.3216546 0.3321068 0.3563108 0.3929301 0.4314803 0.4517197 0.4587778 0.4662357 0.4668229 0.5664848 0.5944528 0.6332239 0.6542347 0.7645848 0.8542236 0.8789648 0.9111876 0.9284261 0.9754112 1.0118353 1.0505864 1.0798256 1.1152115 1.1604889 1.1685675 1.2053337 1.2132572 1.2280807 1.2708907 1.2886218 1.2997383 1.3339133 1.3670770 1.4410815 1.4519809 1.4721649 1.6126993 1.6826267 1.7361744 1.7590558 1.8118019 1.8422560 1.8802385 1.8943833 1.9395198 1.9949435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.14000 0.32000 2103 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845629 -3.3828896 -3.3821476 -3.3804870 -3.3763613 -3.3760013 -2.0033246 -2.0033057 -2.0031901 -2.0031523 -2.0030527 -2.0030042 -2.0023099 -2.0022884 -2.0021604 -2.0021014 -1.4557273 -0.4241310 -0.3764995 -0.3634243 -0.2327723 -0.2062713 0.2206046 0.2535887 0.3111209 0.3243473 0.3353498 0.3552080 0.3956910 0.4266410 0.4479083 0.4569451 0.4633189 0.4665226 0.5639380 0.5914715 0.6271848 0.6467737 0.7654649 0.8583871 0.8725763 0.9197181 0.9286232 0.9791458 1.0106036 1.0585857 1.0856184 1.1330774 1.1666562 1.1754230 1.2083841 1.2166120 1.2209186 1.2707037 1.2888458 1.3051166 1.3407001 1.3819223 1.4369834 1.4432620 1.4835131 1.6157802 1.6743829 1.7312028 1.7720578 1.8027640 1.8407613 1.8518276 1.9074320 1.9533581 1.9883658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.16000 0.32000 2104 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845993 -3.3832381 -3.3818057 -3.3804567 -3.3763265 -3.3760344 -2.0033305 -2.0033201 -2.0031941 -2.0031663 -2.0030327 -2.0029969 -2.0023058 -2.0022916 -2.0021657 -2.0020974 -1.4553001 -0.4251021 -0.3745637 -0.3660946 -0.2288362 -0.2071388 0.2168121 0.2467528 0.3148081 0.3270149 0.3384018 0.3545997 0.3978402 0.4219114 0.4438800 0.4559418 0.4603289 0.4667310 0.5599326 0.5875886 0.6226868 0.6379029 0.7680229 0.8594158 0.8704696 0.9086466 0.9434343 0.9919305 1.0099004 1.0659599 1.0951245 1.1517549 1.1680870 1.1815614 1.2073160 1.2122049 1.2214796 1.2706005 1.2882135 1.3083517 1.3471215 1.3886510 1.4354752 1.4514640 1.4956373 1.6212479 1.6631075 1.7254369 1.7734319 1.7977457 1.8226113 1.8433723 1.9111023 1.9720867 1.9877668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.18000 0.32000 2105 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846351 -3.3835799 -3.3814724 -3.3804268 -3.3762928 -3.3760661 -2.0033429 -2.0033227 -2.0031943 -2.0031617 -2.0030068 -2.0029884 -2.0023030 -2.0022876 -2.0021631 -2.0020877 -1.4548858 -0.4255019 -0.3728681 -0.3689716 -0.2252414 -0.2077835 0.2138475 0.2398078 0.3182747 0.3291819 0.3409865 0.3549938 0.3992141 0.4175338 0.4397776 0.4558288 0.4575748 0.4671847 0.5545632 0.5825817 0.6192185 0.6284749 0.7724810 0.8549421 0.8749040 0.8977249 0.9571223 1.0066263 1.0136640 1.0726546 1.1067845 1.1652919 1.1698678 1.1822759 1.2028461 1.2140547 1.2198631 1.2709185 1.2867824 1.3101036 1.3549440 1.3817736 1.4473724 1.4702708 1.5064411 1.6281027 1.6511698 1.7183922 1.7561520 1.7987842 1.8055559 1.8445745 1.9114182 1.9804060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.20000 0.32000 2106 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846696 -3.3839073 -3.3811522 -3.3803983 -3.3762605 -3.3760966 -2.0033466 -2.0033336 -2.0031975 -2.0031651 -2.0029917 -2.0029789 -2.0022958 -2.0022867 -2.0021601 -2.0020900 -1.4544907 -0.4253420 -0.3721185 -0.3713399 -0.2219997 -0.2082356 0.2117893 0.2331090 0.3213098 0.3302542 0.3430495 0.3567126 0.3997536 0.4137259 0.4357674 0.4546620 0.4571119 0.4677613 0.5482532 0.5762202 0.6155892 0.6198761 0.7785899 0.8502552 0.8768859 0.8942036 0.9674083 1.0113516 1.0322341 1.0793116 1.1191655 1.1578377 1.1746427 1.1858327 1.2034282 1.2152950 1.2193783 1.2727000 1.2850636 1.3118777 1.3594423 1.3737030 1.4662122 1.4939657 1.5160025 1.6279786 1.6488195 1.7075117 1.7357291 1.7800831 1.8123318 1.8470868 1.9116249 1.9824930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.22000 0.32000 2107 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847021 -3.3842163 -3.3808516 -3.3803715 -3.3762300 -3.3761255 -2.0033699 -2.0033401 -2.0032006 -2.0031667 -2.0029838 -2.0029775 -2.0022965 -2.0022903 -2.0021612 -2.0020866 -1.4541207 -0.4246442 -0.3752743 -0.3702171 -0.2191417 -0.2085044 0.2106388 0.2268817 0.3238804 0.3299980 0.3447729 0.3594711 0.3995226 0.4106438 0.4319970 0.4524365 0.4588750 0.4683720 0.5414797 0.5685172 0.6097803 0.6140815 0.7859174 0.8474313 0.8721659 0.9017448 0.9728820 1.0170500 1.0533818 1.0860699 1.1309930 1.1469210 1.1636736 1.1969283 1.2054979 1.2138499 1.2245984 1.2759180 1.2840126 1.3142102 1.3468618 1.3830340 1.4858193 1.5142744 1.5291555 1.6180665 1.6594312 1.6922068 1.7178027 1.7665642 1.8146989 1.8527918 1.9104288 1.9848320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.24000 0.32000 2108 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847317 -3.3845015 -3.3805745 -3.3803460 -3.3762013 -3.3761519 -2.0033593 -2.0033419 -2.0031958 -2.0031630 -2.0029702 -2.0029391 -2.0022979 -2.0022909 -2.0021556 -2.0020744 -1.4537811 -0.4234392 -0.3786125 -0.3692894 -0.2167598 -0.2085346 0.2103191 0.2212775 0.3259901 0.3287658 0.3461474 0.3627002 0.3987367 0.4083766 0.4285707 0.4505628 0.4612616 0.4689818 0.5346680 0.5598931 0.6034451 0.6092189 0.7940478 0.8472014 0.8673560 0.9134603 0.9744153 1.0230319 1.0742334 1.0926268 1.1346855 1.1396748 1.1553785 1.2035259 1.2077075 1.2124090 1.2315514 1.2798766 1.2858874 1.3170685 1.3309859 1.3976188 1.5019502 1.5225640 1.5516721 1.6098268 1.6663690 1.6844371 1.7013734 1.7588762 1.8138288 1.8614159 1.9057110 1.9841968 1.9955885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 683.437 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.578 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.32000 2109 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847592 -3.3847580 -3.3803241 -3.3803235 -3.3761759 -3.3761749 -2.0033602 -2.0033253 -2.0031820 -2.0031589 -2.0029418 -2.0029238 -2.0022940 -2.0022806 -2.0021445 -2.0020626 -1.4534769 -0.4217673 -0.3820558 -0.3685860 -0.2150395 -0.2081713 0.2106560 0.2164296 0.3267995 0.3279182 0.3470258 0.3659076 0.3976891 0.4069382 0.4255321 0.4491748 0.4637224 0.4696797 0.5281506 0.5510675 0.5978530 0.6038010 0.8025659 0.8494425 0.8648538 0.9266613 0.9739237 1.0252674 1.0917916 1.0987607 1.1243751 1.1401351 1.1580981 1.2066069 1.2093578 1.2122763 1.2354526 1.2829740 1.2925671 1.3122317 1.3255775 1.4128850 1.5098307 1.5271538 1.5692334 1.6086730 1.6627548 1.6854748 1.6975369 1.7559629 1.8123176 1.8708830 1.8969053 1.9709051 1.9889206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.28000 0.32000 2110 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3847820 -3.3803042 -3.3801069 -3.3761960 -3.3761533 -2.0033720 -2.0033282 -2.0031774 -2.0031630 -2.0029559 -2.0029257 -2.0023402 -2.0023177 -2.0021635 -2.0020695 -1.4532121 -0.4196784 -0.3855763 -0.3680769 -0.2141312 -0.2072904 0.2109307 0.2129198 0.3250795 0.3290897 0.3473665 0.3687448 0.3966428 0.4062926 0.4228654 0.4483784 0.4654150 0.4708548 0.5222037 0.5427777 0.5923984 0.5985112 0.8108404 0.8533914 0.8656898 0.9399719 0.9727825 1.0209730 1.0945495 1.1073806 1.1235421 1.1420113 1.1644754 1.2062722 1.2083306 1.2142283 1.2350510 1.2846955 1.2939183 1.3088261 1.3318707 1.4265262 1.5084458 1.5287902 1.5709232 1.6188716 1.6669079 1.6767854 1.7132547 1.7567103 1.8116821 1.8777477 1.8864809 1.9524719 1.9784005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.32000 2111 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848025 -3.3802879 -3.3799230 -3.3762135 -3.3761349 -2.0033770 -2.0033376 -2.0031784 -2.0031663 -2.0029568 -2.0029344 -2.0023440 -2.0023105 -2.0021669 -2.0020730 -1.4529905 -0.4172312 -0.3891405 -0.3677261 -0.2138813 -0.2060611 0.2084684 0.2132206 0.3234318 0.3299616 0.3472699 0.3710020 0.3957387 0.4064053 0.4205197 0.4482696 0.4656904 0.4727404 0.5171263 0.5356055 0.5863320 0.5944704 0.8177744 0.8589787 0.8700106 0.9511993 0.9721522 1.0109420 1.0885793 1.1124969 1.1332591 1.1500269 1.1691613 1.2034030 1.2073819 1.2154788 1.2319383 1.2769640 1.2933816 1.3210374 1.3423726 1.4359435 1.5006266 1.5271016 1.5635130 1.6339600 1.6624434 1.6927729 1.7288038 1.7608036 1.8127342 1.8707795 1.8852644 1.9354544 1.9641501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.32000 0.32000 2112 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853242 -3.3848185 -3.3802750 -3.3797785 -3.3762276 -3.3761197 -2.0033904 -2.0033407 -2.0031825 -2.0031630 -2.0029595 -2.0029296 -2.0023763 -2.0023219 -2.0021590 -2.0020733 -1.4528151 -0.4145011 -0.3927020 -0.3674974 -0.2139676 -0.2048172 0.2059465 0.2144113 0.3221121 0.3304808 0.3469172 0.3725937 0.3950310 0.4071720 0.4184267 0.4489119 0.4647874 0.4747035 0.5132120 0.5298817 0.5801685 0.5917538 0.8223349 0.8673532 0.8763201 0.9558126 0.9740686 0.9990714 1.0829575 1.1168360 1.1427560 1.1588801 1.1729043 1.2006085 1.2055977 1.2138069 1.2293526 1.2657492 1.2964147 1.3352952 1.3567755 1.4385780 1.4881151 1.5238790 1.5563110 1.6458159 1.6628034 1.7138525 1.7446199 1.7674464 1.8147109 1.8599883 1.8801374 1.9261154 1.9490818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.34000 0.32000 2113 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854338 -3.3848300 -3.3802658 -3.3796715 -3.3762372 -3.3761092 -2.0033852 -2.0033491 -2.0031771 -2.0031630 -2.0029597 -2.0029288 -2.0023793 -2.0023047 -2.0021583 -2.0020661 -1.4526881 -0.4116017 -0.3961730 -0.3673594 -0.2141545 -0.2038007 0.2041274 0.2154929 0.3211936 0.3307191 0.3465031 0.3735843 0.3945288 0.4083891 0.4165443 0.4502557 0.4630950 0.4761960 0.5106724 0.5257380 0.5749247 0.5899906 0.8246448 0.8777711 0.8834038 0.9511138 0.9775549 0.9904360 1.0809630 1.1212262 1.1467369 1.1630965 1.1795658 1.2004812 1.2032262 1.2103521 1.2284322 1.2562344 1.2989124 1.3493037 1.3741609 1.4344390 1.4723503 1.5210843 1.5522893 1.6494359 1.6732623 1.7283582 1.7629038 1.7752543 1.8156251 1.8524092 1.8685268 1.9216604 1.9382903 1.9994915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1180.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.36000 0.32000 2114 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854997 -3.3848370 -3.3802601 -3.3796081 -3.3762433 -3.3761022 -2.0033841 -2.0033476 -2.0031655 -2.0031617 -2.0029719 -2.0029360 -2.0023916 -2.0023065 -2.0021652 -2.0020705 -1.4526112 -0.4088083 -0.3993003 -0.3672869 -0.2143105 -0.2031460 0.2030400 0.2162295 0.3206705 0.3307894 0.3461865 0.3740975 0.3942262 0.4097180 0.4149451 0.4519574 0.4611086 0.4770332 0.5094118 0.5232095 0.5714150 0.5889832 0.8255901 0.8846460 0.8930647 0.9411145 0.9789478 0.9871803 1.0820794 1.1261651 1.1411921 1.1682812 1.1853550 1.2004141 1.2029527 1.2077390 1.2275096 1.2494550 1.3005905 1.3609462 1.3913124 1.4272624 1.4559907 1.5192783 1.5509584 1.6506728 1.6839154 1.7348895 1.7760394 1.7871327 1.8125895 1.8479962 1.8601109 1.9127105 1.9367302 1.9862270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.32000 2115 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855221 -3.3848389 -3.3802578 -3.3795857 -3.3762454 -3.3761003 -2.0033784 -2.0033420 -2.0031665 -2.0031661 -2.0029625 -2.0029369 -2.0023928 -2.0022798 -2.0021646 -2.0020776 -1.4525855 -0.4072823 -0.4009358 -0.3672645 -0.2143692 -0.2029208 0.2026788 0.2164895 0.3205041 0.3307997 0.3460695 0.3742555 0.3941285 0.4104357 0.4141587 0.4529173 0.4600423 0.4772935 0.5090654 0.5223523 0.5701770 0.5886536 0.8258350 0.8865719 0.8992601 0.9349183 0.9791617 0.9865337 1.0831891 1.1316336 1.1341258 1.1714312 1.1866562 1.1993757 1.2047105 1.2070115 1.2268513 1.2469591 1.3010927 1.3661536 1.4000072 1.4238980 1.4471227 1.5186147 1.5507679 1.6511642 1.6882493 1.7366084 1.7786670 1.7996398 1.8054232 1.8460398 1.8585423 1.9076976 1.9373078 1.9813903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 998.973 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.76000 0.32000 2116 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843524 -3.3843071 -3.3807043 -3.3806592 -3.3765822 -3.3757957 -2.0033075 -2.0032330 -2.0031946 -2.0031671 -2.0031556 -2.0030858 -2.0023292 -2.0022854 -2.0021871 -2.0021344 -1.4585075 -0.4031730 -0.3916778 -0.3544109 -0.2655039 -0.1948116 0.2372037 0.2719647 0.3117881 0.3137347 0.3298808 0.3645833 0.3725879 0.4487332 0.4662666 0.4773909 0.4813580 0.4816158 0.5799547 0.5882257 0.6713405 0.6849397 0.7437759 0.8222170 0.8754683 0.9085235 0.9395188 0.9605723 1.0256199 1.0427912 1.0578000 1.1035886 1.1144254 1.1367199 1.1530518 1.1867764 1.2298973 1.2591583 1.2765246 1.2780450 1.2996224 1.3375950 1.3788984 1.4992035 1.5918239 1.5969304 1.6735988 1.6750120 1.7134086 1.7642464 1.8182378 1.8596985 1.9115257 1.9136227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.32000 2117 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3843038 -3.3807028 -3.3804576 -3.3766044 -3.3757745 -2.0032932 -2.0032257 -2.0031897 -2.0031666 -2.0031482 -2.0030750 -2.0023236 -2.0022789 -2.0021869 -2.0021317 -1.4587947 -0.3996797 -0.3923335 -0.3551828 -0.2696520 -0.1930772 0.2338177 0.2752852 0.3111553 0.3129604 0.3342566 0.3668992 0.3697969 0.4499730 0.4660486 0.4802845 0.4835731 0.4860317 0.5824132 0.5854862 0.6727140 0.6880454 0.7382858 0.8230472 0.8725661 0.9074243 0.9410572 0.9678492 1.0142321 1.0346362 1.0620211 1.0983791 1.1159327 1.1405501 1.1639146 1.1812996 1.2164624 1.2550204 1.2752915 1.2788778 1.3019999 1.3444307 1.3719827 1.4950568 1.5855403 1.6086266 1.6642981 1.6805756 1.7068031 1.7500770 1.8050582 1.8645910 1.8993996 1.9209437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.80000 0.32000 2118 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847365 -3.3842846 -3.3807186 -3.3802717 -3.3766235 -3.3757572 -2.0032851 -2.0032223 -2.0031991 -2.0031740 -2.0031569 -2.0030699 -2.0023115 -2.0022809 -2.0021900 -2.0021399 -1.4590370 -0.3983211 -0.3904348 -0.3566107 -0.2732540 -0.1915445 0.2304426 0.2782297 0.3103268 0.3128702 0.3377100 0.3665911 0.3704422 0.4512714 0.4653267 0.4828048 0.4856909 0.4902209 0.5759673 0.5920219 0.6717616 0.6886751 0.7356709 0.8269895 0.8655394 0.9102532 0.9448251 0.9715849 1.0002356 1.0258455 1.0663135 1.1008993 1.1199412 1.1405363 1.1708645 1.1785766 1.2057764 1.2495061 1.2733209 1.2799185 1.3036672 1.3481438 1.3753787 1.4866393 1.5806210 1.6086055 1.6554291 1.6896125 1.7050033 1.7373789 1.7941961 1.8573065 1.9048861 1.9265927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 0.32000 2119 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848836 -3.3842691 -3.3807312 -3.3801229 -3.3766383 -3.3757432 -2.0032759 -2.0032197 -2.0031866 -2.0031683 -2.0031560 -2.0030670 -2.0022912 -2.0022785 -2.0021882 -2.0021346 -1.4592301 -0.3986816 -0.3865160 -0.3586601 -0.2761829 -0.1902791 0.2275251 0.2805004 0.3095127 0.3132392 0.3401952 0.3644396 0.3734438 0.4526789 0.4643197 0.4848660 0.4876592 0.4938919 0.5694758 0.5994776 0.6668664 0.6890452 0.7358970 0.8310278 0.8598863 0.9157252 0.9482626 0.9691973 0.9861612 1.0220819 1.0679342 1.1074691 1.1266456 1.1407000 1.1649734 1.1821266 1.2001048 1.2433782 1.2723110 1.2806004 1.3046353 1.3454889 1.3918197 1.4763846 1.5739939 1.6035719 1.6476606 1.6883481 1.7114757 1.7304647 1.7875106 1.8481827 1.9201051 1.9267985 1.9950625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.32000 2120 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849914 -3.3842583 -3.3807402 -3.3800148 -3.3766486 -3.3757333 -2.0032502 -2.0032203 -2.0031911 -2.0031665 -2.0031524 -2.0030807 -2.0022957 -2.0022695 -2.0021868 -2.0021216 -1.4593705 -0.3993036 -0.3822561 -0.3611778 -0.2783398 -0.1893349 0.2253112 0.2820384 0.3088893 0.3137215 0.3418778 0.3626806 0.3761266 0.4541155 0.4632084 0.4863938 0.4893183 0.4968193 0.5637852 0.6074246 0.6589574 0.6901035 0.7375091 0.8310496 0.8606188 0.9225707 0.9491941 0.9628766 0.9730007 1.0234385 1.0709946 1.1078933 1.1334867 1.1444180 1.1613008 1.1808823 1.1977406 1.2379298 1.2717025 1.2808531 1.3046752 1.3418932 1.4132023 1.4665202 1.5625033 1.6018500 1.6387328 1.6825762 1.7164114 1.7294356 1.7859229 1.8441779 1.9199282 1.9380847 1.9884985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.32000 2121 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850557 -3.3842511 -3.3807458 -3.3799498 -3.3766553 -3.3757269 -2.0032483 -2.0032186 -2.0031883 -2.0031697 -2.0031410 -2.0030725 -2.0022918 -2.0022746 -2.0021771 -2.0021350 -1.4594558 -0.3997499 -0.3786010 -0.3636988 -0.2796577 -0.1887524 0.2239362 0.2829158 0.3085103 0.3140980 0.3428807 0.3615234 0.3779407 0.4553375 0.4622215 0.4873291 0.4904466 0.4987601 0.5598293 0.6147635 0.6509435 0.6911491 0.7390853 0.8284365 0.8653562 0.9300865 0.9458634 0.9566913 0.9643559 1.0259469 1.0767976 1.1020430 1.1349336 1.1498023 1.1663867 1.1786762 1.1925083 1.2346341 1.2715458 1.2810798 1.3046480 1.3394638 1.4336916 1.4580688 1.5497098 1.6038117 1.6294500 1.6786073 1.7199383 1.7278870 1.7873084 1.8454076 1.9108823 1.9558511 1.9820618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.32000 2122 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850767 -3.3842482 -3.3807478 -3.3799282 -3.3766573 -3.3757248 -2.0032554 -2.0032206 -2.0031867 -2.0031625 -2.0031302 -2.0030720 -2.0022913 -2.0022742 -2.0021795 -2.0021438 -1.4594844 -0.3999071 -0.3769601 -0.3649511 -0.2801007 -0.1885552 0.2234705 0.2831984 0.3083878 0.3142379 0.3432205 0.3611160 0.3785791 0.4558657 0.4617829 0.4876388 0.4908563 0.4994492 0.5584040 0.6182951 0.6470824 0.6915677 0.7397210 0.8271428 0.8678513 0.9349889 0.9429934 0.9518455 0.9628308 1.0269843 1.0812652 1.0970951 1.1350616 1.1507943 1.1726584 1.1798672 1.1860225 1.2335415 1.2715550 1.2810520 1.3044169 1.3386817 1.4474560 1.4499321 1.5436984 1.6057440 1.6247456 1.6773987 1.7236697 1.7245733 1.7881368 1.8470930 1.9063744 1.9698864 1.9726418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 886.151 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.34000 0.08000 0.34000 2123 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843478 -3.3830161 -3.3820083 -3.3806857 -3.3764353 -3.3759323 -2.0033264 -2.0032806 -2.0031938 -2.0031566 -2.0031156 -2.0030383 -2.0023134 -2.0022866 -2.0021650 -2.0021115 -1.4567474 -0.4211924 -0.3816294 -0.3565657 -0.2425895 -0.2038544 0.2319806 0.2634627 0.3086389 0.3180218 0.3279100 0.3560001 0.3899152 0.4378966 0.4568678 0.4610955 0.4659444 0.4705747 0.5686825 0.6014400 0.6446498 0.6622470 0.7613092 0.8443506 0.8854963 0.9001254 0.9231729 0.9782534 1.0117703 1.0491581 1.0855129 1.0937331 1.1453029 1.1570659 1.1912588 1.2073763 1.2375493 1.2670465 1.2881404 1.2920961 1.3238587 1.3464106 1.4424565 1.4727319 1.4781208 1.6042779 1.6786355 1.7203523 1.7503732 1.8175560 1.8429774 1.8766669 1.9209048 1.9357948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.10000 0.34000 2124 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843838 -3.3826766 -3.3823522 -3.3806557 -3.3764012 -3.3759643 -2.0033194 -2.0032874 -2.0031946 -2.0031529 -2.0030825 -2.0030231 -2.0023147 -2.0022889 -2.0021552 -2.0021016 -1.4563432 -0.4234896 -0.3793824 -0.3583556 -0.2382644 -0.2052225 0.2272518 0.2602516 0.3096723 0.3202352 0.3307522 0.3547946 0.3932986 0.4335275 0.4537243 0.4583829 0.4648873 0.4678403 0.5678828 0.5998035 0.6368135 0.6573503 0.7609811 0.8493457 0.8844372 0.9076374 0.9231741 0.9771655 1.0128881 1.0480979 1.0832919 1.1076879 1.1539570 1.1655162 1.2027067 1.2113979 1.2283855 1.2670781 1.2887069 1.2976414 1.3313900 1.3621768 1.4446171 1.4561392 1.4790782 1.6051057 1.6741673 1.7370430 1.7494587 1.8096730 1.8452117 1.8912506 1.8920430 1.9426015 1.9966087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.12000 0.34000 2125 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844205 -3.3827020 -3.3823318 -3.3806244 -3.3763663 -3.3759967 -2.0033217 -2.0032941 -2.0031846 -2.0031449 -2.0030730 -2.0030183 -2.0023096 -2.0022750 -2.0021576 -2.0021000 -1.4559354 -0.4252208 -0.3772604 -0.3604943 -0.2342025 -0.2063356 0.2228195 0.2553024 0.3122122 0.3227546 0.3337294 0.3537142 0.3963228 0.4287407 0.4503308 0.4562913 0.4641639 0.4652870 0.5662885 0.5971903 0.6300085 0.6509461 0.7609783 0.8547983 0.8781697 0.9185462 0.9240655 0.9757926 1.0137611 1.0555067 1.0836030 1.1233512 1.1593456 1.1742427 1.2082622 1.2167293 1.2187716 1.2664145 1.2889811 1.3025929 1.3374845 1.3788632 1.4402368 1.4453294 1.4903592 1.6076715 1.6675253 1.7408206 1.7568836 1.7975280 1.8422122 1.8620762 1.9061867 1.9521504 1.9934045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.14000 0.34000 2126 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844570 -3.3830524 -3.3819874 -3.3805935 -3.3763318 -3.3760292 -2.0033263 -2.0033094 -2.0031820 -2.0031465 -2.0030538 -2.0030029 -2.0023045 -2.0022803 -2.0021563 -2.0020988 -1.4555306 -0.4263695 -0.3753213 -0.3629375 -0.2304514 -0.2071839 0.2189943 0.2493189 0.3153267 0.3254464 0.3366252 0.3529973 0.3987742 0.4239033 0.4466357 0.4550225 0.4618986 0.4648084 0.5632824 0.5937104 0.6246506 0.6430077 0.7624214 0.8599693 0.8721053 0.9148228 0.9335691 0.9842729 1.0148454 1.0632162 1.0887653 1.1402084 1.1620725 1.1808495 1.2096482 1.2110170 1.2200738 1.2653963 1.2885666 1.3059571 1.3428180 1.3903209 1.4339301 1.4518358 1.5027376 1.6129904 1.6587622 1.7334305 1.7666751 1.7849373 1.8281906 1.8466529 1.9108095 1.9688556 1.9938167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.16000 0.34000 2127 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844932 -3.3833985 -3.3816491 -3.3805630 -3.3762976 -3.3760624 -2.0033389 -2.0033221 -2.0031962 -2.0031584 -2.0030203 -2.0030004 -2.0023074 -2.0022814 -2.0021617 -2.0020954 -1.4551352 -0.4269310 -0.3736092 -0.3656466 -0.2270368 -0.2077797 0.2159621 0.2429235 0.3183502 0.3279193 0.3392048 0.3530529 0.4004670 0.4193110 0.4427425 0.4547228 0.4592837 0.4651863 0.5586953 0.5891658 0.6207027 0.6341475 0.7657712 0.8598553 0.8722114 0.9041229 0.9463353 1.0009627 1.0162263 1.0683525 1.0989852 1.1573682 1.1613169 1.1824876 1.2041349 1.2126210 1.2193539 1.2649302 1.2875652 1.3079026 1.3492191 1.3884245 1.4404692 1.4692581 1.5136268 1.6209424 1.6489715 1.7219834 1.7548848 1.7890187 1.8062621 1.8450973 1.9091603 1.9884377 1.9961453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.18000 0.34000 2128 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845282 -3.3837331 -3.3813218 -3.3805337 -3.3762647 -3.3760936 -2.0033437 -2.0033290 -2.0031959 -2.0031663 -2.0030085 -2.0029989 -2.0023070 -2.0022847 -2.0021613 -2.0020903 -1.4547552 -0.4269120 -0.3721534 -0.3685860 -0.2239751 -0.2081458 0.2138194 0.2365454 0.3210099 0.3295387 0.3413641 0.3542618 0.4012906 0.4152130 0.4388139 0.4552924 0.4570593 0.4657938 0.5528589 0.5832034 0.6176041 0.6253668 0.7709341 0.8546035 0.8781278 0.8947254 0.9587119 1.0180854 1.0211436 1.0727485 1.1112807 1.1556821 1.1733086 1.1769680 1.2037505 1.2148598 1.2170080 1.2657503 1.2859399 1.3092021 1.3578234 1.3768462 1.4577255 1.4923496 1.5226894 1.6264320 1.6441340 1.7054424 1.7368180 1.7826032 1.8021696 1.8462391 1.9077576 1.9938666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.20000 0.34000 2129 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845617 -3.3840517 -3.3810105 -3.3805058 -3.3762332 -3.3761235 -2.0033651 -2.0033366 -2.0032010 -2.0031636 -2.0029893 -2.0029811 -2.0022962 -2.0022767 -2.0021602 -2.0020875 -1.4543962 -0.4263295 -0.3717688 -0.3709200 -0.2212958 -0.2082908 0.2125821 0.2304692 0.3232693 0.3298403 0.3432545 0.3565475 0.4012451 0.4118117 0.4350113 0.4543995 0.4575335 0.4665041 0.5463175 0.5757373 0.6142316 0.6178019 0.7775538 0.8498782 0.8783619 0.8953745 0.9689064 1.0208914 1.0422911 1.0777150 1.1236794 1.1462427 1.1663154 1.1862936 1.2053444 1.2151587 1.2196045 1.2681086 1.2843175 1.3111258 1.3584061 1.3723980 1.4781698 1.5151839 1.5319419 1.6203815 1.6533050 1.6865271 1.7193790 1.7685650 1.8070455 1.8502605 1.9073133 1.9938051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 201.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.22000 0.34000 2130 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845922 -3.3843489 -3.3807206 -3.3804796 -3.3762032 -3.3761506 -2.0033457 -2.0033298 -2.0031964 -2.0031610 -2.0029840 -2.0029593 -2.0022938 -2.0022919 -2.0021625 -2.0020751 -1.4540635 -0.4252101 -0.3750650 -0.3700047 -0.2190693 -0.2081806 0.2121961 0.2248866 0.3251500 0.3289922 0.3448833 0.3594264 0.4004854 0.4092472 0.4314737 0.4526888 0.4598424 0.4672674 0.5395915 0.5671633 0.6091429 0.6125119 0.7852453 0.8472768 0.8729464 0.9056404 0.9755417 1.0243393 1.0627086 1.0834466 1.1327167 1.1372821 1.1549143 1.1955767 1.2074989 1.2137159 1.2266270 1.2720335 1.2836328 1.3138264 1.3427643 1.3854140 1.4972032 1.5271934 1.5483188 1.6136332 1.6574673 1.6804666 1.7016788 1.7591089 1.8087101 1.8573544 1.9058114 1.9899949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1056.122 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.24000 0.34000 2131 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846206 -3.3846201 -3.3804562 -3.3804556 -3.3761770 -3.3761762 -2.0033453 -2.0033311 -2.0031874 -2.0031589 -2.0029469 -2.0029269 -2.0022907 -2.0022806 -2.0021535 -2.0020801 -1.4537619 -0.4235906 -0.3785327 -0.3693011 -0.2174099 -0.2077345 0.2125321 0.2199318 0.3265133 0.3276552 0.3460570 0.3624208 0.3992980 0.4075419 0.4282740 0.4513165 0.4623574 0.4681736 0.5330919 0.5582299 0.6034413 0.6079174 0.7936972 0.8473606 0.8685457 0.9183956 0.9786456 1.0261691 1.0794277 1.0904929 1.1240072 1.1412519 1.1510851 1.2021541 1.2086890 1.2122358 1.2332402 1.2774791 1.2851095 1.3163414 1.3272357 1.4004920 1.5101632 1.5311136 1.5630055 1.6118289 1.6528800 1.6842152 1.6954128 1.7538385 1.8087004 1.8661762 1.9014173 1.9766236 1.9938505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1209.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.26000 0.34000 2132 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848629 -3.3846457 -3.3804350 -3.3802217 -3.3761994 -3.3761529 -2.0033612 -2.0033408 -2.0031874 -2.0031593 -2.0029577 -2.0029269 -2.0023111 -2.0022968 -2.0021617 -2.0020821 -1.4534955 -0.4215174 -0.3821234 -0.3687982 -0.2163981 -0.2069002 0.2133298 0.2157681 0.3254911 0.3281679 0.3466445 0.3651801 0.3980094 0.4066325 0.4254302 0.4504088 0.4641874 0.4696061 0.5271619 0.5497261 0.5975991 0.6033423 0.8025489 0.8499480 0.8663832 0.9317561 0.9793050 1.0231702 1.0852218 1.1001025 1.1190884 1.1428768 1.1571357 1.2053990 1.2092042 1.2113181 1.2355509 1.2822018 1.2904289 1.3085540 1.3250451 1.4150771 1.5123901 1.5325134 1.5652215 1.6159885 1.6638600 1.6698643 1.7128309 1.7521557 1.8088597 1.8742744 1.8937628 1.9573068 1.9821719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.34000 2133 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850699 -3.3846676 -3.3804169 -3.3800209 -3.3762185 -3.3761323 -2.0033722 -2.0033350 -2.0031800 -2.0031649 -2.0029549 -2.0029381 -2.0023264 -2.0023087 -2.0021648 -2.0020824 -1.4532679 -0.4190468 -0.3858021 -0.3684591 -0.2159619 -0.2057710 0.2119033 0.2149074 0.3238051 0.3291471 0.3466672 0.3674876 0.3968452 0.4064501 0.4229168 0.4500364 0.4647273 0.4717188 0.5221040 0.5422945 0.5911433 0.5994921 0.8111650 0.8544454 0.8670959 0.9440776 0.9786554 1.0143915 1.0831388 1.1049513 1.1255352 1.1505558 1.1627806 1.2045195 1.2077991 1.2138365 1.2336435 1.2829644 1.2922569 1.3073027 1.3320577 1.4266632 1.5049741 1.5315368 1.5584450 1.6269370 1.6595511 1.6875578 1.7291567 1.7542625 1.8107443 1.8765522 1.8869430 1.9379066 1.9669312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.30000 0.34000 2134 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852407 -3.3846854 -3.3804021 -3.3798563 -3.3762345 -3.3761158 -2.0033856 -2.0033368 -2.0031817 -2.0031670 -2.0029601 -2.0029359 -2.0023367 -2.0023171 -2.0021677 -2.0020813 -1.4530822 -0.4162495 -0.3895240 -0.3682453 -0.2159031 -0.2045620 0.2091769 0.2162002 0.3223297 0.3299502 0.3462519 0.3692309 0.3958890 0.4069205 0.4206659 0.4502495 0.4642368 0.4738721 0.5181649 0.5363581 0.5843529 0.5966000 0.8184139 0.8607585 0.8707436 0.9525594 0.9777736 1.0024008 1.0796750 1.1082199 1.1362570 1.1603723 1.1669090 1.2016888 1.2062413 1.2148645 1.2296267 1.2736889 1.2937568 1.3199756 1.3429035 1.4322009 1.4917143 1.5287958 1.5508181 1.6397153 1.6567974 1.7128971 1.7434023 1.7603688 1.8142923 1.8686026 1.8815984 1.9261986 1.9504441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.32000 0.34000 2135 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853707 -3.3846996 -3.3803906 -3.3797303 -3.3762462 -3.3761028 -2.0033793 -2.0033425 -2.0031784 -2.0031658 -2.0029628 -2.0029279 -2.0023741 -2.0022996 -2.0021665 -2.0020782 -1.4529408 -0.4132239 -0.3932161 -0.3681204 -0.2160216 -0.2034845 0.2071213 0.2174409 0.3211976 0.3305892 0.3455981 0.3704103 0.3951670 0.4079137 0.4186340 0.4510417 0.4630453 0.4755336 0.5154779 0.5321086 0.5780719 0.5945428 0.8232739 0.8694859 0.8761569 0.9528528 0.9781830 0.9916401 1.0790589 1.1122896 1.1451124 1.1625383 1.1746686 1.2008209 1.2046913 1.2120811 1.2274294 1.2633354 1.2966803 1.3341112 1.3575565 1.4300574 1.4751074 1.5267396 1.5454333 1.6459238 1.6654950 1.7317927 1.7577825 1.7697797 1.8177531 1.8603957 1.8687477 1.9248268 1.9364295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.34000 2136 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854591 -3.3847090 -3.3803834 -3.3796454 -3.3762544 -3.3760944 -2.0033912 -2.0033524 -2.0031814 -2.0031691 -2.0029788 -2.0029406 -2.0023917 -2.0022954 -2.0021729 -2.0020819 -1.4528456 -0.4101576 -0.3967132 -0.3680551 -0.2161738 -0.2026897 0.2057660 0.2183860 0.3204515 0.3310581 0.3449450 0.3711082 0.3946817 0.4091747 0.4168387 0.4522623 0.4614573 0.4765260 0.5139582 0.5295013 0.5731739 0.5932102 0.8258225 0.8787282 0.8827729 0.9446246 0.9795770 0.9851648 1.0817895 1.1174936 1.1444946 1.1641809 1.1818019 1.2011374 1.2048398 1.2070929 1.2267951 1.2549348 1.2986683 1.3473179 1.3742073 1.4224608 1.4573752 1.5261534 1.5424332 1.6481089 1.6788555 1.7396461 1.7702391 1.7829924 1.8175393 1.8552176 1.8572773 1.9167741 1.9370158 1.9970902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.36000 0.34000 2137 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855032 -3.3847139 -3.3803800 -3.3796025 -3.3762587 -3.3760902 -2.0033971 -2.0033647 -2.0031849 -2.0031715 -2.0029822 -2.0029457 -2.0023923 -2.0022978 -2.0021755 -2.0020902 -1.4527976 -0.4076581 -0.3994238 -0.3680280 -0.2162708 -0.2022706 0.2050950 0.2188947 0.3200850 0.3313194 0.3445356 0.3714252 0.3944382 0.4102304 0.4155691 0.4534011 0.4600994 0.4769549 0.5133188 0.5283167 0.5704660 0.5925550 0.8268317 0.8827731 0.8910249 0.9353775 0.9803557 0.9824110 1.0850141 1.1248075 1.1349471 1.1684776 1.1859788 1.1978927 1.2040537 1.2088870 1.2261771 1.2499277 1.2994695 1.3564959 1.3879343 1.4153171 1.4430574 1.5260643 1.5413093 1.6494435 1.6884073 1.7408726 1.7757648 1.7979075 1.8103359 1.8525245 1.8547398 1.9082863 1.9429160 1.9848427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 833.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.34000 2138 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842456 -3.3841933 -3.3808193 -3.3807686 -3.3765570 -3.3758187 -2.0033005 -2.0032385 -2.0031900 -2.0031523 -2.0031508 -2.0030795 -2.0023233 -2.0022861 -2.0021850 -2.0021272 -1.4581983 -0.4072298 -0.3903374 -0.3539596 -0.2606705 -0.1968283 0.2401605 0.2679951 0.3124207 0.3148997 0.3259782 0.3623089 0.3757462 0.4472688 0.4661605 0.4742838 0.4776022 0.4793639 0.5762891 0.5935100 0.6671586 0.6812850 0.7490028 0.8224852 0.8743862 0.9100078 0.9377297 0.9508539 1.0282222 1.0494730 1.0690212 1.1133800 1.1179437 1.1304422 1.1493982 1.1919540 1.2424305 1.2616208 1.2742859 1.2806032 1.2988424 1.3338696 1.3905563 1.4945809 1.5757520 1.5925944 1.6748719 1.6773033 1.7237530 1.7787295 1.8345519 1.8520794 1.9183884 1.9245629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 681.118 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.34000 2139 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844591 -3.3841925 -3.3808181 -3.3805536 -3.3765814 -3.3757962 -2.0033060 -2.0032325 -2.0031924 -2.0031734 -2.0031528 -2.0030858 -2.0023371 -2.0022973 -2.0021950 -2.0021319 -1.4584886 -0.4031028 -0.3918432 -0.3547277 -0.2647556 -0.1950551 0.2375759 0.2711322 0.3117696 0.3143511 0.3292394 0.3649009 0.3725638 0.4484850 0.4664439 0.4773499 0.4807490 0.4825270 0.5808678 0.5877350 0.6691801 0.6842972 0.7439443 0.8220801 0.8742420 0.9050602 0.9396920 0.9592228 1.0267898 1.0421992 1.0625190 1.1050729 1.1191351 1.1361380 1.1593768 1.1864199 1.2284208 1.2588396 1.2748639 1.2790946 1.3000622 1.3402654 1.3806344 1.4916776 1.5820607 1.5961617 1.6700693 1.6810366 1.7153813 1.7648619 1.8226933 1.8570107 1.9018486 1.9263296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.34000 2140 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846616 -3.3841718 -3.3808351 -3.3803501 -3.3766022 -3.3757771 -2.0032973 -2.0032282 -2.0032032 -2.0031762 -2.0031612 -2.0030771 -2.0023341 -2.0022956 -2.0021958 -2.0021410 -1.4587389 -0.3996229 -0.3922361 -0.3561434 -0.2683864 -0.1934371 0.2345281 0.2742572 0.3111702 0.3139469 0.3322057 0.3678082 0.3698383 0.4497723 0.4660739 0.4800964 0.4826995 0.4866789 0.5808793 0.5868258 0.6696977 0.6847097 0.7405082 0.8254189 0.8685064 0.9052702 0.9442459 0.9662201 1.0164683 1.0308768 1.0667142 1.1023716 1.1207889 1.1381129 1.1709201 1.1809836 1.2156664 1.2543057 1.2741647 1.2800773 1.3012665 1.3475736 1.3772383 1.4844296 1.5773108 1.6024856 1.6631663 1.6896642 1.7129872 1.7518644 1.8105060 1.8546740 1.8952329 1.9309229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.34000 2141 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848285 -3.3841540 -3.3808491 -3.3801816 -3.3766190 -3.3757612 -2.0032783 -2.0032251 -2.0031962 -2.0031710 -2.0031568 -2.0030639 -2.0023220 -2.0022932 -2.0021906 -2.0021370 -1.4589448 -0.3982768 -0.3901189 -0.3581884 -0.2714368 -0.1920473 0.2316527 0.2768695 0.3105669 0.3139235 0.3345712 0.3669445 0.3714179 0.4512188 0.4652682 0.4824323 0.4845084 0.4904136 0.5739789 0.5936918 0.6668009 0.6843947 0.7394384 0.8301741 0.8614707 0.9100776 0.9486876 0.9694788 1.0025363 1.0219834 1.0703554 1.1088674 1.1220314 1.1399417 1.1693643 1.1838786 1.2062452 1.2487149 1.2732940 1.2818174 1.3022125 1.3485662 1.3872547 1.4747775 1.5710370 1.6031641 1.6570470 1.6900372 1.7217871 1.7418293 1.7999266 1.8445848 1.9044890 1.9318962 1.9909474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.34000 2142 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849560 -3.3841411 -3.3808602 -3.3800531 -3.3766312 -3.3757491 -2.0032671 -2.0032247 -2.0031883 -2.0031681 -2.0031530 -2.0030801 -2.0023206 -2.0022834 -2.0021977 -2.0021309 -1.4591026 -0.3984945 -0.3862241 -0.3607599 -0.2738051 -0.1909478 0.2292936 0.2787871 0.3100424 0.3141234 0.3363600 0.3649054 0.3743404 0.4527969 0.4642102 0.4842513 0.4861566 0.4934275 0.5676022 0.6014475 0.6598687 0.6851813 0.7400958 0.8317780 0.8598919 0.9168376 0.9514359 0.9672191 0.9873861 1.0204397 1.0723908 1.1155664 1.1244941 1.1424454 1.1642124 1.1858469 1.2009203 1.2430974 1.2724787 1.2830790 1.3020916 1.3450827 1.4066284 1.4651121 1.5611138 1.6029310 1.6504913 1.6838864 1.7314035 1.7386261 1.7919130 1.8387422 1.9159235 1.9290140 1.9813754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.34000 2143 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850428 -3.3841321 -3.3808678 -3.3799668 -3.3766401 -3.3757411 -2.0032599 -2.0032242 -2.0031991 -2.0031775 -2.0031528 -2.0030818 -2.0023204 -2.0022913 -2.0021927 -2.0021334 -1.4592094 -0.3989387 -0.3822249 -0.3635602 -0.2754190 -0.1901871 0.2276395 0.2800065 0.3096702 0.3143533 0.3376047 0.3633957 0.3765801 0.4543169 0.4631043 0.4855030 0.4874589 0.4955448 0.5626388 0.6094531 0.6512090 0.6864427 0.7413228 0.8291271 0.8646000 0.9245632 0.9499374 0.9635193 0.9739333 1.0234862 1.0757113 1.1127331 1.1271015 1.1488569 1.1646669 1.1839086 1.1963658 1.2386223 1.2720559 1.2841980 1.3017943 1.3417557 1.4273894 1.4575026 1.5482908 1.6044940 1.6424130 1.6785981 1.7323543 1.7424310 1.7877304 1.8406835 1.9102199 1.9392012 1.9748681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.34000 2144 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3841266 -3.3808717 -3.3799235 -3.3766442 -3.3757367 -2.0032616 -2.0032214 -2.0031845 -2.0031720 -2.0031304 -2.0030749 -2.0023124 -2.0022918 -2.0021810 -2.0021433 -1.4592633 -0.3992096 -0.3793710 -0.3657612 -0.2762352 -0.1897983 0.2267903 0.2805985 0.3094863 0.3144937 0.3382634 0.3625874 0.3777858 0.4553692 0.4622965 0.4861360 0.4882040 0.4966412 0.5599090 0.6157902 0.6442378 0.6872902 0.7421916 0.8266172 0.8693067 0.9321841 0.9440695 0.9625722 0.9654653 1.0262876 1.0798169 1.1067435 1.1275761 1.1534001 1.1720494 1.1825990 1.1891792 1.2366616 1.2719477 1.2850705 1.3016104 1.3399764 1.4423170 1.4533152 1.5377798 1.6069682 1.6357828 1.6761840 1.7337500 1.7428538 1.7864935 1.8462093 1.9006442 1.9539859 1.9665296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.08000 0.36000 2145 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842349 -3.3828602 -3.3821669 -3.3808005 -3.3764055 -3.3759608 -2.0033228 -2.0032839 -2.0031938 -2.0031566 -2.0030915 -2.0030278 -2.0023218 -2.0022792 -2.0021633 -2.0021030 -1.4564962 -0.4242308 -0.3800503 -0.3561006 -0.2393488 -0.2051710 0.2289957 0.2600771 0.3119151 0.3191726 0.3297275 0.3532348 0.3936149 0.4356149 0.4552762 0.4580300 0.4630221 0.4691505 0.5693353 0.6046369 0.6404499 0.6601571 0.7578463 0.8428928 0.8884151 0.9057921 0.9182502 0.9772229 1.0087752 1.0490496 1.0948034 1.1034551 1.1451124 1.1640459 1.1972148 1.2112914 1.2288602 1.2635834 1.2889583 1.2959902 1.3286508 1.3582731 1.4468147 1.4597560 1.4854620 1.5975962 1.6653124 1.7217350 1.7542430 1.8099134 1.8486914 1.8905496 1.9028442 1.9469937 1.9916588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 606.880 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.10000 0.36000 2146 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842711 -3.3825170 -3.3825143 -3.3807698 -3.3763708 -3.3759929 -2.0033176 -2.0032901 -2.0031853 -2.0031459 -2.0030755 -2.0030227 -2.0023162 -2.0022802 -2.0021575 -2.0020982 -1.4561171 -0.4261565 -0.3779544 -0.3578943 -0.2355254 -0.2062727 0.2246061 0.2562906 0.3138636 0.3214570 0.3323735 0.3521278 0.3968852 0.4309918 0.4523581 0.4556754 0.4621490 0.4665544 0.5686162 0.6024222 0.6334714 0.6545554 0.7571587 0.8492608 0.8842860 0.9090782 0.9254489 0.9759225 1.0111583 1.0519917 1.0910740 1.1170065 1.1507779 1.1733077 1.2060530 1.2150401 1.2196076 1.2624060 1.2892495 1.3004715 1.3337519 1.3761349 1.4426645 1.4476305 1.4968208 1.5997815 1.6594355 1.7385394 1.7500724 1.7960483 1.8467439 1.8716907 1.9055652 1.9516098 1.9949242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.12000 0.36000 2147 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843075 -3.3828649 -3.3821719 -3.3807387 -3.3763361 -3.3760257 -2.0033238 -2.0033021 -2.0031830 -2.0031433 -2.0030622 -2.0030159 -2.0023071 -2.0022775 -2.0021515 -2.0020918 -1.4557380 -0.4274923 -0.3760257 -0.3600495 -0.2319974 -0.2070963 0.2207784 0.2512579 0.3164586 0.3240622 0.3350249 0.3513223 0.3996545 0.4261151 0.4491139 0.4541124 0.4615094 0.4643734 0.5666799 0.5993531 0.6274779 0.6474710 0.7575689 0.8560450 0.8776722 0.9118756 0.9312933 0.9788849 1.0139534 1.0616447 1.0895679 1.1317736 1.1547902 1.1801604 1.2083913 1.2119532 1.2188354 1.2607014 1.2891083 1.3040317 1.3383547 1.3903096 1.4334058 1.4525681 1.5093580 1.6049216 1.6520789 1.7399817 1.7544799 1.7798536 1.8338891 1.8532510 1.9115103 1.9626289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.14000 0.36000 2148 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843436 -3.3832131 -3.3818295 -3.3807078 -3.3763019 -3.3760590 -2.0033270 -2.0033119 -2.0031839 -2.0031461 -2.0030419 -2.0030036 -2.0023047 -2.0022813 -2.0021627 -2.0021043 -1.4553651 -0.4282287 -0.3743132 -0.3625258 -0.2287944 -0.2076479 0.2177184 0.2455374 0.3190211 0.3267425 0.3374710 0.3511306 0.4016997 0.4213406 0.4455467 0.4535323 0.4600982 0.4635934 0.5630571 0.5954521 0.6227702 0.6392458 0.7597854 0.8619007 0.8718922 0.9087178 0.9368043 0.9920891 1.0177752 1.0693985 1.0935581 1.1472437 1.1559698 1.1826078 1.2041096 1.2118783 1.2196984 1.2592844 1.2881411 1.3058899 1.3432146 1.3942125 1.4340636 1.4686921 1.5202552 1.6133990 1.6441141 1.7247554 1.7556237 1.7744369 1.8121056 1.8488995 1.9091387 1.9817803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.16000 0.36000 2149 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843788 -3.3835540 -3.3814957 -3.3806772 -3.3762683 -3.3760908 -2.0033368 -2.0033153 -2.0031950 -2.0031460 -2.0030069 -2.0030024 -2.0023046 -2.0022823 -2.0021589 -2.0020990 -1.4550040 -0.4283671 -0.3728493 -0.3652879 -0.2259315 -0.2079468 0.2155365 0.2395928 0.3212395 0.3288661 0.3396063 0.3519258 0.4028578 0.4169578 0.4418114 0.4540281 0.4581489 0.4639310 0.5578581 0.5902440 0.6192979 0.6307360 0.7638881 0.8600193 0.8746558 0.8999006 0.9468618 1.0099522 1.0228625 1.0725628 1.1038111 1.1527049 1.1624843 1.1790256 1.2036628 1.2119412 1.2181486 1.2592157 1.2868947 1.3073399 1.3503747 1.3855936 1.4482734 1.4911243 1.5288878 1.6215629 1.6397803 1.7037258 1.7402197 1.7789600 1.7977990 1.8482019 1.9056587 1.9997244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.880 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.18000 0.36000 2150 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844128 -3.3838813 -3.3811753 -3.3806487 -3.3762357 -3.3761220 -2.0033384 -2.0033215 -2.0031949 -2.0031592 -2.0030032 -2.0029928 -2.0023025 -2.0022764 -2.0021631 -2.0020873 -1.4546603 -0.4279199 -0.3716498 -0.3683037 -0.2234294 -0.2080089 0.2142638 0.2337587 0.3230697 0.3297797 0.3415546 0.3537805 0.4030769 0.4132099 0.4380750 0.4551663 0.4566946 0.4646405 0.5516325 0.5833127 0.6165679 0.6228355 0.7696022 0.8541760 0.8817068 0.8924016 0.9583452 1.0231804 1.0338700 1.0748175 1.1160685 1.1451316 1.1695374 1.1761844 1.2052423 1.2140897 1.2167341 1.2606814 1.2852465 1.3087365 1.3602070 1.3718519 1.4683461 1.5143509 1.5365594 1.6192356 1.6484895 1.6816939 1.7222493 1.7703212 1.7996247 1.8501035 1.9041626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.20000 0.36000 2151 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844447 -3.3841896 -3.3808740 -3.3806218 -3.3762053 -3.3761509 -2.0033410 -2.0033296 -2.0031961 -2.0031602 -2.0029907 -2.0029822 -2.0023078 -2.0022780 -2.0021635 -2.0020807 -1.4543388 -0.4269094 -0.3715572 -0.3706984 -0.2213345 -0.2078221 0.2138605 0.2282712 0.3245153 0.3294455 0.3433834 0.3563308 0.4024241 0.4103061 0.4344974 0.4543320 0.4582701 0.4655063 0.5449988 0.5749146 0.6137000 0.6160712 0.7765666 0.8494886 0.8795209 0.8977432 0.9686155 1.0279885 1.0514803 1.0787442 1.1271590 1.1361315 1.1573044 1.1869053 1.2070222 1.2151122 1.2207311 1.2635788 1.2837236 1.3107974 1.3552643 1.3734398 1.4887476 1.5300744 1.5474480 1.6152614 1.6503490 1.6762091 1.7029211 1.7606923 1.8030253 1.8551048 1.9036080 1.9989829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.22000 0.36000 2152 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844747 -3.3844741 -3.3805969 -3.3805959 -3.3761778 -3.3761770 -2.0033438 -2.0033369 -2.0031970 -2.0031591 -2.0029723 -2.0029413 -2.0022981 -2.0022827 -2.0021638 -2.0020798 -1.4540442 -0.4253682 -0.3749897 -0.3700065 -0.2197213 -0.2073458 0.2142199 0.2232927 0.3254469 0.3284934 0.3448691 0.3591150 0.4011329 0.4083397 0.4311906 0.4531232 0.4608184 0.4665832 0.5384812 0.5658628 0.6091063 0.6112919 0.7844911 0.8471916 0.8740571 0.9096974 0.9762003 1.0295921 1.0662116 1.0856156 1.1242607 1.1397730 1.1473740 1.1953650 1.2078426 1.2135266 1.2286354 1.2680385 1.2832952 1.3133670 1.3386915 1.3878342 1.5051704 1.5350792 1.5580382 1.6152366 1.6430306 1.6840240 1.6931435 1.7537868 1.8045283 1.8625534 1.9021402 1.9853091 1.9992849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.24000 0.36000 2153 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845013 -3.3805736 -3.3803465 -3.3762017 -3.3761518 -2.0033480 -2.0033374 -2.0031898 -2.0031595 -2.0029707 -2.0029346 -2.0022924 -2.0022784 -2.0021630 -2.0020774 -1.4537807 -0.4233391 -0.3785970 -0.3695181 -0.2186482 -0.2065508 0.2151767 0.2189338 0.3252203 0.3280876 0.3458002 0.3617771 0.3995832 0.4072222 0.4282091 0.4522511 0.4628314 0.4682167 0.5324895 0.5570569 0.6031144 0.6076276 0.7931451 0.8476727 0.8701091 0.9227673 0.9806883 1.0269079 1.0736970 1.0949391 1.1175916 1.1436493 1.1495273 1.2018711 1.2083330 1.2116101 1.2343941 1.2743761 1.2847492 1.3148876 1.3243148 1.4028722 1.5120758 1.5358726 1.5590391 1.6147132 1.6564457 1.6680589 1.7125711 1.7497899 1.8055054 1.8706775 1.8979427 1.9655778 1.9869111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.26000 0.36000 2154 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849571 -3.3845249 -3.3805541 -3.3801286 -3.3762228 -3.3761304 -2.0033613 -2.0033453 -2.0031915 -2.0031706 -2.0029641 -2.0029440 -2.0023233 -2.0022972 -2.0021657 -2.0020894 -1.4535516 -0.4208751 -0.3823393 -0.3692007 -0.2180884 -0.2054907 0.2152443 0.2165324 0.3238716 0.3285841 0.3461093 0.3640876 0.3980992 0.4068137 0.4255441 0.4517855 0.4636683 0.4705372 0.5273590 0.5492307 0.5964664 0.6042677 0.8022153 0.8506763 0.8682268 0.9353028 0.9824878 1.0189304 1.0744513 1.1012271 1.1189118 1.1498670 1.1563403 1.2042769 1.2085811 1.2108186 1.2355600 1.2808439 1.2887098 1.3055174 1.3247707 1.4161481 1.5067429 1.5341960 1.5535235 1.6213105 1.6555911 1.6828889 1.7305756 1.7493487 1.8078923 1.8764907 1.8914548 1.9438804 1.9709794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.28000 0.36000 2155 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3845445 -3.3805374 -3.3799449 -3.3762404 -3.3761119 -2.0033785 -2.0033465 -2.0031882 -2.0031701 -2.0029592 -2.0029389 -2.0023231 -2.0023005 -2.0021666 -2.0020902 -1.4533601 -0.4180425 -0.3861727 -0.3690127 -0.2179167 -0.2043102 0.2122768 0.2180328 0.3223694 0.3293129 0.3458492 0.3659273 0.3968429 0.4070354 0.4231519 0.4517636 0.4635628 0.4729164 0.5233394 0.5429228 0.5893256 0.6014372 0.8110337 0.8556724 0.8687886 0.9451344 0.9823697 1.0070815 1.0733147 1.1035986 1.1284526 1.1596600 1.1617871 1.2024439 1.2067844 1.2139647 1.2323784 1.2802170 1.2910936 1.3063394 1.3322424 1.4245874 1.4937342 1.5293342 1.5484183 1.6334801 1.6505216 1.7100521 1.7451214 1.7540320 1.8127000 1.8749487 1.8843920 1.9276308 1.9535431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.30000 0.36000 2156 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852966 -3.3845601 -3.3805243 -3.3798000 -3.3762538 -3.3760965 -2.0033838 -2.0033330 -2.0031803 -2.0031654 -2.0029663 -2.0029344 -2.0023509 -2.0023080 -2.0021565 -2.0020781 -1.4532086 -0.4149301 -0.3900328 -0.3689141 -0.2179725 -0.2031869 0.2100078 0.2194683 0.3210685 0.3301099 0.3451557 0.3672595 0.3958490 0.4078040 0.4209768 0.4521911 0.4628194 0.4747874 0.5205284 0.5384463 0.5822421 0.5992260 0.8184798 0.8624542 0.8717688 0.9490276 0.9815945 0.9947214 1.0746544 1.1061841 1.1393440 1.1623436 1.1706336 1.2005914 1.2052887 1.2144188 1.2278773 1.2707750 1.2938751 1.3190801 1.3434642 1.4253549 1.4769837 1.5255110 1.5443505 1.6420556 1.6561648 1.7320753 1.7562546 1.7643587 1.8187401 1.8678080 1.8714112 1.9252860 1.9367316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1236.227 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.32000 0.36000 2157 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845723 -3.3805147 -3.3796934 -3.3762641 -3.3760859 -2.0033818 -2.0033464 -2.0031841 -2.0031720 -2.0029807 -2.0029414 -2.0023558 -2.0022929 -2.0021577 -2.0020814 -1.4530990 -0.4116811 -0.3937978 -0.3688709 -0.2181142 -0.2022749 0.2084206 0.2206381 0.3200986 0.3309107 0.3442523 0.3681303 0.3951334 0.4089489 0.4190068 0.4529987 0.4616627 0.4759688 0.5187975 0.5358463 0.5760361 0.5976436 0.8235499 0.8710642 0.8761400 0.9446594 0.9816271 0.9851646 1.0797633 1.1099524 1.1454509 1.1617231 1.1775428 1.2003324 1.2064006 1.2099802 1.2261662 1.2614460 1.2964342 1.3329380 1.3578557 1.4188732 1.4587839 1.5256659 1.5402915 1.6451943 1.6705497 1.7432501 1.7648488 1.7792862 1.8222301 1.8569048 1.8624823 1.9211043 1.9342215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.36000 2158 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854719 -3.3845792 -3.3805093 -3.3796297 -3.3762704 -3.3760793 -2.0033820 -2.0033526 -2.0031813 -2.0031710 -2.0029833 -2.0029448 -2.0023696 -2.0022965 -2.0021615 -2.0020824 -1.4530327 -0.4086475 -0.3971335 -0.3688560 -0.2182393 -0.2016843 0.2074852 0.2213978 0.3195068 0.3315649 0.3434581 0.3686078 0.3946982 0.4101426 0.4174034 0.4539568 0.4604381 0.4765442 0.5178895 0.5347631 0.5716624 0.5966962 0.8262021 0.8785935 0.8815408 0.9357295 0.9794677 0.9822492 1.0859912 1.1163020 1.1389882 1.1648724 1.1829981 1.1986382 1.2034069 1.2116437 1.2258127 1.2545668 1.2980321 1.3447068 1.3726914 1.4097155 1.4418801 1.5285453 1.5362447 1.6473742 1.6845934 1.7439614 1.7717463 1.7932578 1.8178377 1.8509165 1.8610682 1.9113627 1.9455491 1.9946470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.36000 0.36000 2159 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854943 -3.3845816 -3.3805073 -3.3796077 -3.3762725 -3.3760775 -2.0033766 -2.0033612 -2.0031825 -2.0031761 -2.0029899 -2.0029442 -2.0023608 -2.0022855 -2.0021532 -2.0020880 -1.4530105 -0.4070915 -0.3987888 -0.3688530 -0.2182877 -0.2014800 0.2071764 0.2216606 0.3193093 0.3318275 0.3431339 0.3687594 0.3945553 0.4107252 0.4166994 0.4544576 0.4598341 0.4767080 0.5176073 0.5345264 0.5700626 0.5963768 0.8269908 0.8804707 0.8857811 0.9307819 0.9775608 0.9825267 1.0887430 1.1250498 1.1285207 1.1672312 1.1865174 1.1956764 1.2012083 1.2145583 1.2254316 1.2518974 1.2983629 1.3500234 1.3802658 1.4051847 1.4336303 1.5321469 1.5324584 1.6482456 1.6911544 1.7419536 1.7743522 1.8033333 1.8093307 1.8497651 1.8624848 1.9074190 1.9533023 1.9847995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.36000 2160 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841314 -3.3840741 -3.3809414 -3.3808855 -3.3765314 -3.3758432 -2.0033132 -2.0032550 -2.0031906 -2.0031633 -2.0031594 -2.0030682 -2.0023382 -2.0022821 -2.0022033 -2.0021250 -1.4578910 -0.4112930 -0.3887347 -0.3535113 -0.2560752 -0.1987293 0.2416859 0.2645129 0.3131980 0.3152831 0.3240689 0.3598748 0.3791012 0.4458180 0.4653646 0.4710435 0.4735032 0.4778735 0.5737721 0.5986144 0.6626440 0.6781415 0.7524677 0.8238873 0.8721365 0.9137965 0.9349576 0.9418005 1.0223821 1.0596718 1.0858978 1.1193097 1.1201220 1.1278691 1.1485287 1.1969961 1.2525870 1.2605003 1.2754928 1.2829399 1.2991688 1.3305115 1.4038121 1.4892700 1.5527433 1.5913813 1.6716908 1.6788955 1.7344554 1.7944527 1.8381833 1.8573008 1.9259404 1.9413892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.36000 2161 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843583 -3.3840739 -3.3809383 -3.3806571 -3.3765564 -3.3758192 -2.0033061 -2.0032364 -2.0031923 -2.0031616 -2.0031524 -2.0030731 -2.0023346 -2.0022841 -2.0021881 -2.0021289 -1.4581795 -0.4071048 -0.3905376 -0.3542680 -0.2600355 -0.1969585 0.2403990 0.2671578 0.3124533 0.3154598 0.3255142 0.3625688 0.3757125 0.4469724 0.4661581 0.4742549 0.4774712 0.4800085 0.5773659 0.5928770 0.6650948 0.6809826 0.7486449 0.8225326 0.8732326 0.9051178 0.9385078 0.9498004 1.0292860 1.0505913 1.0730147 1.1130475 1.1190014 1.1357791 1.1556354 1.1916759 1.2412594 1.2610206 1.2728609 1.2812344 1.2989650 1.3365619 1.3918195 1.4872710 1.5662238 1.5911858 1.6729410 1.6799472 1.7250510 1.7805259 1.8379366 1.8517689 1.9099840 1.9361117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1119.008 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.76000 0.36000 2162 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845782 -3.3840521 -3.3809571 -3.3804362 -3.3765789 -3.3757984 -2.0033011 -2.0032321 -2.0032025 -2.0031714 -2.0031526 -2.0030731 -2.0023344 -2.0022826 -2.0021921 -2.0021380 -1.4584331 -0.4028984 -0.3918592 -0.3556639 -0.2636363 -0.1952906 0.2380156 0.2703006 0.3118961 0.3151546 0.3274673 0.3657125 0.3725886 0.4481766 0.4662314 0.4772014 0.4800032 0.4833970 0.5820900 0.5861660 0.6666240 0.6812764 0.7453188 0.8249721 0.8698881 0.9007766 0.9440214 0.9586514 1.0284187 1.0385312 1.0693402 1.1063307 1.1180706 1.1414409 1.1683504 1.1857416 1.2275672 1.2581329 1.2730795 1.2809713 1.2994586 1.3453081 1.3838277 1.4810801 1.5676434 1.5964529 1.6695136 1.6889365 1.7196170 1.7677603 1.8276961 1.8522811 1.8926231 1.9386033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.36000 2163 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847641 -3.3840334 -3.3809729 -3.3802495 -3.3765977 -3.3757809 -2.0032868 -2.0032299 -2.0032040 -2.0031725 -2.0031606 -2.0030746 -2.0023313 -2.0022814 -2.0021897 -2.0021366 -1.4586472 -0.3994292 -0.3920096 -0.3576915 -0.2667501 -0.1938048 0.2354053 0.2732049 0.3114586 0.3148649 0.3293446 0.3689379 0.3699171 0.4495801 0.4657509 0.4797830 0.4817229 0.4870884 0.5785368 0.5885108 0.6658290 0.6800893 0.7435141 0.8298304 0.8624596 0.9035576 0.9492957 0.9663243 1.0194873 1.0241467 1.0736622 1.1076135 1.1173823 1.1448124 1.1735683 1.1841140 1.2155369 1.2534097 1.2728694 1.2823523 1.2999063 1.3511822 1.3858819 1.4720269 1.5637297 1.6005125 1.6649100 1.6928223 1.7254392 1.7568300 1.8154669 1.8441922 1.8921453 1.9397689 1.9882949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1232.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 944.149 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.36000 2164 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849114 -3.3840176 -3.3809858 -3.3801011 -3.3766124 -3.3757668 -2.0032736 -2.0032278 -2.0031929 -2.0031644 -2.0031573 -2.0030778 -2.0023188 -2.0022749 -2.0021968 -2.0021321 -1.4588179 -0.3980643 -0.3897426 -0.3602795 -0.2692714 -0.1925715 0.2330651 0.2755099 0.3111100 0.3147095 0.3309922 0.3673662 0.3722806 0.4512074 0.4648749 0.4818920 0.4832502 0.4901849 0.5716140 0.5956437 0.6606854 0.6800890 0.7433304 0.8327725 0.8585590 0.9096235 0.9532432 0.9699214 1.0029676 1.0192071 1.0760836 1.1154221 1.1186082 1.1456505 1.1686474 1.1887913 1.2067121 1.2480098 1.2725550 1.2843765 1.2998352 1.3495574 1.4010543 1.4624998 1.5563882 1.6026857 1.6604982 1.6870822 1.7406822 1.7490315 1.8025554 1.8365801 1.9017964 1.9360072 1.9753616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.36000 2165 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850191 -3.3840063 -3.3809953 -3.3799932 -3.3766226 -3.3757568 -2.0032568 -2.0032251 -2.0031975 -2.0031720 -2.0031457 -2.0030784 -2.0023121 -2.0022701 -2.0021883 -2.0021255 -1.4589422 -0.3981331 -0.3859610 -0.3632293 -0.2711210 -0.1916477 0.2312601 0.2771114 0.3108564 0.3146308 0.3323387 0.3655236 0.3748637 0.4529340 0.4637812 0.4834568 0.4845810 0.4924265 0.5658136 0.6035282 0.6524072 0.6813124 0.7440642 0.8302148 0.8625050 0.9171423 0.9540381 0.9680427 0.9881597 1.0209700 1.0773915 1.1154899 1.1255624 1.1468602 1.1672269 1.1892889 1.2007792 1.2432982 1.2722167 1.2865934 1.2993898 1.3457394 1.4211589 1.4550785 1.5455478 1.6049427 1.6551246 1.6795688 1.7447211 1.7541169 1.7912481 1.8375903 1.9082529 1.9311195 1.9675781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 0.36000 2166 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850837 -3.3839990 -3.3810015 -3.3799282 -3.3766293 -3.3757505 -2.0032584 -2.0032259 -2.0031883 -2.0031720 -2.0031373 -2.0030697 -2.0023171 -2.0022721 -2.0021759 -2.0021289 -1.4590177 -0.3984067 -0.3824339 -0.3660201 -0.2722486 -0.1910761 0.2301312 0.2780383 0.3107122 0.3145843 0.3332543 0.3643234 0.3765544 0.4544297 0.4627346 0.4844173 0.4855313 0.4937389 0.5619438 0.6111262 0.6439326 0.6825059 0.7448962 0.8264465 0.8687341 0.9255899 0.9483042 0.9664814 0.9779847 1.0254157 1.0792030 1.1126789 1.1247100 1.1547351 1.1703149 1.1876528 1.1938921 1.2402995 1.2720674 1.2881055 1.2989581 1.3427910 1.4359641 1.4541677 1.5334351 1.6078057 1.6484600 1.6748955 1.7437038 1.7597024 1.7848444 1.8457082 1.9001751 1.9386624 1.9603496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.86000 0.36000 2167 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851046 -3.3839965 -3.3810037 -3.3799069 -3.3766315 -3.3757483 -2.0032683 -2.0032297 -2.0031794 -2.0031752 -2.0031294 -2.0030739 -2.0023191 -2.0022784 -2.0021809 -2.0021429 -1.4590430 -0.3985212 -0.3808371 -0.3673477 -0.2726270 -0.1908828 0.2297468 0.2783446 0.3106640 0.3145662 0.3335836 0.3639054 0.3771415 0.4550776 0.4622513 0.4847340 0.4858863 0.4941639 0.5605863 0.6150120 0.6396645 0.6829752 0.7452394 0.8249162 0.8715201 0.9320083 0.9416497 0.9668318 0.9740220 1.0275812 1.0804121 1.1102203 1.1237859 1.1584980 1.1747642 1.1868977 1.1880300 1.2392748 1.2718598 1.2889202 1.2984793 1.3417526 1.4387982 1.4581804 1.5271824 1.6090346 1.6450469 1.6736360 1.7439348 1.7603506 1.7832428 1.8515838 1.8932192 1.9491796 1.9517218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.08000 0.38000 2168 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841151 -3.3827028 -3.3823271 -3.3809221 -3.3763750 -3.3759911 -2.0033231 -2.0032942 -2.0031962 -2.0031573 -2.0030787 -2.0030276 -2.0023220 -2.0022824 -2.0021695 -2.0021067 -1.4562696 -0.4269262 -0.3785709 -0.3556812 -0.2367103 -0.2060906 0.2259202 0.2567294 0.3157809 0.3204760 0.3313451 0.3505353 0.3973674 0.4333309 0.4538244 0.4551220 0.4600597 0.4677447 0.5709086 0.6069656 0.6369133 0.6580435 0.7538993 0.8422343 0.8898808 0.9013484 0.9256686 0.9756849 1.0056958 1.0503256 1.1048382 1.1137965 1.1411586 1.1724951 1.2013882 1.2145972 1.2204768 1.2586926 1.2895647 1.2986062 1.3298483 1.3739666 1.4438990 1.4495615 1.5027348 1.5915924 1.6512857 1.7232058 1.7542902 1.7966170 1.8539019 1.8793034 1.9064938 1.9528336 1.9902595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.10000 0.38000 2169 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841512 -3.3826765 -3.3823577 -3.3808911 -3.3763402 -3.3760237 -2.0033214 -2.0033006 -2.0031880 -2.0031563 -2.0030650 -2.0030215 -2.0023150 -2.0022824 -2.0021681 -2.0021001 -1.4559192 -0.4284569 -0.3766657 -0.3574903 -0.2334332 -0.2068914 0.2220998 0.2526775 0.3180237 0.3228950 0.3336765 0.3496204 0.4004487 0.4285110 0.4511533 0.4532646 0.4593624 0.4653650 0.5700402 0.6041473 0.6310339 0.6515623 0.7534481 0.8499975 0.8843425 0.9021395 0.9346513 0.9758110 1.0094043 1.0567054 1.1000539 1.1265665 1.1462961 1.1794946 1.2049531 1.2137022 1.2183584 1.2564380 1.2894837 1.3021006 1.3337749 1.3890667 1.4333807 1.4535648 1.5154900 1.5966411 1.6447676 1.7387827 1.7434438 1.7812631 1.8417435 1.8603706 1.9137137 1.9569221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.12000 0.38000 2170 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841869 -3.3830259 -3.3820128 -3.3808595 -3.3763049 -3.3760560 -2.0033169 -2.0033005 -2.0031821 -2.0031369 -2.0030499 -2.0030173 -2.0023036 -2.0022686 -2.0021633 -2.0020911 -1.4555720 -0.4293790 -0.3749645 -0.3596745 -0.2304619 -0.2074103 0.2190280 0.2477290 0.3201974 0.3256630 0.3358922 0.3492238 0.4028730 0.4236163 0.4480703 0.4523593 0.4589148 0.4635565 0.5675422 0.6007504 0.6259203 0.6438391 0.7545852 0.8579442 0.8773386 0.9044187 0.9363111 0.9839380 1.0146098 1.0681192 1.0970921 1.1401627 1.1495393 1.1826483 1.2019244 1.2130422 1.2200232 1.2542230 1.2890176 1.3045056 1.3376402 1.3977180 1.4289356 1.4685211 1.5262686 1.6056638 1.6380617 1.7247206 1.7510679 1.7682667 1.8193300 1.8548082 1.9110564 1.9733088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 665.465 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.14000 0.38000 2171 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842225 -3.3833710 -3.3816738 -3.3808288 -3.3762716 -3.3760883 -2.0033323 -2.0033118 -2.0031863 -2.0031422 -2.0030279 -2.0029992 -2.0023064 -2.0022799 -2.0021639 -2.0020991 -1.4552334 -0.4296891 -0.3735057 -0.3621970 -0.2278077 -0.2076688 0.2168286 0.2423238 0.3219813 0.3282188 0.3378719 0.3496732 0.4044151 0.4189696 0.4446523 0.4525800 0.4581034 0.4628244 0.5631818 0.5965628 0.6217360 0.6356086 0.7576018 0.8639648 0.8720653 0.9028838 0.9380389 0.9990479 1.0220737 1.0762898 1.0994743 1.1486294 1.1543342 1.1802540 1.2013615 1.2117654 1.2192361 1.2531676 1.2877203 1.3055641 1.3428736 1.3939159 1.4383444 1.4902807 1.5344505 1.6151907 1.6349841 1.7011658 1.7439027 1.7697231 1.8013101 1.8525573 1.9059282 1.9920137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 266.663 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.16000 0.38000 2172 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842570 -3.3837057 -3.3813464 -3.3807995 -3.3762385 -3.3761197 -2.0033338 -2.0033197 -2.0031879 -2.0031440 -2.0030126 -2.0030073 -2.0023095 -2.0022835 -2.0021631 -2.0020844 -1.4549087 -0.4293949 -0.3723091 -0.3650260 -0.2254799 -0.2076892 0.2155466 0.2368280 0.3233581 0.3297431 0.3397540 0.3511336 0.4049668 0.4148643 0.4410914 0.4538935 0.4569211 0.4630955 0.5573973 0.5907257 0.6185687 0.6278221 0.7623238 0.8598779 0.8777824 0.8961909 0.9461458 1.0143923 1.0322612 1.0780648 1.1091059 1.1434626 1.1669664 1.1732426 1.2038226 1.2104472 1.2179835 1.2537400 1.2860851 1.3067473 1.3510473 1.3821831 1.4568975 1.5133513 1.5411626 1.6152996 1.6443827 1.6772754 1.7254199 1.7706605 1.7946609 1.8524948 1.9023210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 795.296 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.18000 0.38000 2173 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842899 -3.3840238 -3.3810344 -3.3807706 -3.3762071 -3.3761503 -2.0033366 -2.0033259 -2.0031975 -2.0031578 -2.0029954 -2.0029869 -2.0022946 -2.0022720 -2.0021637 -2.0020786 -1.4546026 -0.4285138 -0.3713765 -0.3681306 -0.2235065 -0.2074755 0.2151546 0.2315178 0.3243365 0.3299453 0.3416774 0.3533758 0.4045223 0.4115777 0.4375715 0.4552063 0.4566551 0.4638810 0.5509081 0.5829257 0.6161340 0.6209557 0.7684178 0.8536592 0.8853278 0.8910595 0.9569400 1.0261753 1.0443344 1.0790424 1.1206706 1.1356626 1.1610393 1.1788168 1.2066340 1.2136421 1.2169769 1.2560323 1.2844105 1.3084717 1.3620294 1.3675328 1.4777976 1.5305526 1.5490285 1.6139822 1.6451658 1.6718035 1.7047763 1.7636583 1.7971734 1.8551839 1.9011760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1197.836 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.20000 0.38000 2174 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843210 -3.3843204 -3.3807449 -3.3807442 -3.3761785 -3.3761779 -2.0033444 -2.0033322 -2.0031983 -2.0031637 -2.0029838 -2.0029769 -2.0022953 -2.0022889 -2.0021629 -2.0020819 -1.4543194 -0.4270747 -0.3714826 -0.3706916 -0.2219406 -0.2070071 0.2155526 0.2265987 0.3248328 0.3293183 0.3434337 0.3559600 0.4031751 0.4093416 0.4342298 0.4544365 0.4591030 0.4650075 0.5443519 0.5739184 0.6138215 0.6147768 0.7755834 0.8491398 0.8805151 0.9009701 0.9672192 1.0325900 1.0546359 1.0837811 1.1253933 1.1337239 1.1491954 1.1883238 1.2074342 1.2150223 1.2221392 1.2594010 1.2831381 1.3104777 1.3513710 1.3755553 1.4965547 1.5368681 1.5554590 1.6176680 1.6341634 1.6830553 1.6920322 1.7559521 1.7998336 1.8606361 1.9007792 1.9951217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.22000 0.38000 2175 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845919 -3.3843489 -3.3807204 -3.3804802 -3.3762036 -3.3761515 -2.0033394 -2.0033305 -2.0031916 -2.0031606 -2.0029828 -2.0029405 -2.0022957 -2.0022837 -2.0021662 -2.0020738 -1.4540631 -0.4251162 -0.3750510 -0.3702252 -0.2208344 -0.2062617 0.2165671 0.2222311 0.3246236 0.3286650 0.3447358 0.3585230 0.4013308 0.4080747 0.4311564 0.4537401 0.4613558 0.4667303 0.5382354 0.5648086 0.6086792 0.6112842 0.7836289 0.8472552 0.8754370 0.9136011 0.9754059 1.0318871 1.0615142 1.0917774 1.1189474 1.1412474 1.1450974 1.1964846 1.2074955 1.2130910 1.2306738 1.2642779 1.2830587 1.3129528 1.3348721 1.3904244 1.5082077 1.5368587 1.5535040 1.6140910 1.6495305 1.6674130 1.7121931 1.7498822 1.8015692 1.8677541 1.8992553 1.9767264 1.9923524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.24000 0.38000 2176 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848342 -3.3843740 -3.3806992 -3.3802450 -3.3762262 -3.3761281 -2.0033577 -2.0033337 -2.0031905 -2.0031698 -2.0029810 -2.0029479 -2.0023087 -2.0022810 -2.0021705 -2.0020753 -1.4538371 -0.4226875 -0.3788028 -0.3699379 -0.2201906 -0.2052651 0.2175813 0.2189174 0.3236060 0.3285323 0.3454343 0.3608195 0.3994732 0.4075201 0.4283747 0.4533423 0.4625406 0.4691956 0.5329476 0.5564994 0.6021168 0.6086064 0.7923859 0.8482013 0.8719444 0.9261098 0.9807609 1.0245966 1.0641861 1.0995418 1.1156957 1.1450241 1.1530744 1.2023120 1.2073753 1.2107919 1.2356956 1.2712737 1.2845335 1.3124721 1.3226083 1.4047992 1.5066781 1.5341992 1.5474091 1.6179658 1.6510138 1.6799313 1.7319649 1.7467935 1.8042132 1.8745503 1.8949489 1.9540393 1.9759360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.26000 0.38000 2177 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850408 -3.3843954 -3.3806807 -3.3800441 -3.3762459 -3.3761076 -2.0033664 -2.0033430 -2.0031880 -2.0031695 -2.0029639 -2.0029423 -2.0023196 -2.0022979 -2.0021670 -2.0020915 -1.4536443 -0.4198507 -0.3826954 -0.3697860 -0.2199341 -0.2041159 0.2151468 0.2199224 0.3221832 0.3288724 0.3455018 0.3627230 0.3978482 0.4075559 0.4258582 0.4532695 0.4628101 0.4718017 0.5287684 0.5496494 0.5949360 0.6060701 0.8015465 0.8516408 0.8702923 0.9366438 0.9830978 1.0130904 1.0642514 1.1038148 1.1207766 1.1516691 1.1622264 1.2023790 1.2075292 1.2114214 1.2357191 1.2790602 1.2873194 1.3031017 1.3248265 1.4157374 1.4944576 1.5263151 1.5459877 1.6290007 1.6443968 1.7071886 1.7481433 1.7490880 1.8095990 1.8775241 1.8880709 1.9333423 1.9579030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.28000 0.38000 2178 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852114 -3.3844131 -3.3806654 -3.3798792 -3.3762617 -3.3760912 -2.0033792 -2.0033488 -2.0031935 -2.0031720 -2.0029684 -2.0029400 -2.0023209 -2.0023064 -2.0021608 -2.0020861 -1.4534871 -0.4166866 -0.3866702 -0.3697263 -0.2199390 -0.2029610 0.2127400 0.2215445 0.3207652 0.3295330 0.3449917 0.3641806 0.3965276 0.4081260 0.4235577 0.4535173 0.4624746 0.4739289 0.5258010 0.5447202 0.5874069 0.6038817 0.8104153 0.8569712 0.8707149 0.9426557 0.9830157 0.9999891 1.0667630 1.1053130 1.1316185 1.1571328 1.1703272 1.1999129 1.2057129 1.2146844 1.2312802 1.2773008 1.2899032 1.3060281 1.3324642 1.4198769 1.4779155 1.5193022 1.5451820 1.6392265 1.6467947 1.7290315 1.7586627 1.7600306 1.8176644 1.8729139 1.8767520 1.9250340 1.9400685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 996.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.30000 0.38000 2179 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853417 -3.3844269 -3.3806540 -3.3797529 -3.3762737 -3.3760779 -2.0033792 -2.0033465 -2.0031868 -2.0031749 -2.0029851 -2.0029482 -2.0023421 -2.0022916 -2.0021513 -2.0020895 -1.4533676 -0.4133137 -0.3906295 -0.3697193 -0.2200723 -0.2019504 0.2109627 0.2229583 0.3195779 0.3304324 0.3440548 0.3652047 0.3955279 0.4091339 0.4214440 0.4540522 0.4617263 0.4753407 0.5238926 0.5419544 0.5801663 0.6021672 0.8178927 0.8637670 0.8730949 0.9417893 0.9821846 0.9881923 1.0740858 1.1071123 1.1412553 1.1598496 1.1745570 1.1986352 1.2064838 1.2145152 1.2266948 1.2680801 1.2934024 1.3185339 1.3437149 1.4155866 1.4598052 1.5176531 1.5428739 1.6428761 1.6605079 1.7425054 1.7637917 1.7765637 1.8252262 1.8587502 1.8694500 1.9249810 1.9304431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.38000 2180 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854294 -3.3844359 -3.3806466 -3.3796676 -3.3762816 -3.3760695 -2.0033725 -2.0033439 -2.0031820 -2.0031719 -2.0029830 -2.0029468 -2.0023413 -2.0022912 -2.0021510 -2.0020818 -1.4532871 -0.4099657 -0.3943572 -0.3697334 -0.2202241 -0.2012063 0.2098045 0.2239849 0.3187389 0.3314085 0.3429712 0.3658461 0.3948526 0.4103560 0.4195873 0.4547689 0.4607903 0.4760831 0.5227474 0.5411301 0.5741257 0.6009959 0.8229683 0.8714939 0.8763542 0.9351427 0.9781835 0.9833382 1.0845262 1.1103951 1.1416588 1.1614595 1.1784383 1.1974606 1.2057991 1.2139945 1.2255242 1.2601826 1.2958707 1.3315569 1.3572011 1.4061136 1.4419620 1.5201133 1.5397027 1.6458322 1.6765994 1.7466342 1.7673992 1.7897405 1.8254703 1.8499988 1.8676542 1.9149378 1.9433507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.38000 2181 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854735 -3.3844410 -3.3806427 -3.3796250 -3.3762857 -3.3760651 -2.0033781 -2.0033492 -2.0031802 -2.0031686 -2.0029951 -2.0029438 -2.0023577 -2.0022958 -2.0021556 -2.0020881 -1.4532466 -0.4073544 -0.3971552 -0.3697462 -0.2203189 -0.2008130 0.2092349 0.2245217 0.3183078 0.3321048 0.3421933 0.3661488 0.3945076 0.4113307 0.4183291 0.4553741 0.4600428 0.4763728 0.5221902 0.5413003 0.5705155 0.6004000 0.8253889 0.8777207 0.8786736 0.9284172 0.9736189 0.9834139 1.0922818 1.1177702 1.1310755 1.1639510 1.1847179 1.1958304 1.1992908 1.2181524 1.2252078 1.2552262 1.2969628 1.3407756 1.3685117 1.3977488 1.4286321 1.5231469 1.5369699 1.6475644 1.6900857 1.7410897 1.7716534 1.7999430 1.8166673 1.8474718 1.8718037 1.9095356 1.9598041 1.9914065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1280.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.70000 0.38000 2182 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840117 -3.3839485 -3.3810701 -3.3810083 -3.3765039 -3.3758692 -2.0033283 -2.0032634 -2.0031920 -2.0031633 -2.0031497 -2.0030536 -2.0023398 -2.0022856 -2.0022001 -2.0021213 -1.4575905 -0.4152101 -0.3870096 -0.3530723 -0.2518060 -0.2004497 0.2413606 0.2617612 0.3141246 0.3150934 0.3242111 0.3573267 0.3826270 0.4444237 0.4640094 0.4677220 0.4693309 0.4766758 0.5725114 0.6033932 0.6578490 0.6756485 0.7538131 0.8253287 0.8713606 0.9190629 0.9270973 0.9379185 1.0147799 1.0713308 1.1026229 1.1171058 1.1174657 1.1363042 1.1514628 1.2014349 1.2530789 1.2597689 1.2822067 1.2852263 1.3029600 1.3278780 1.4178261 1.4841979 1.5290195 1.5878684 1.6659388 1.6798748 1.7448671 1.8113825 1.8331400 1.8705733 1.9348184 1.9600485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.38000 2183 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842502 -3.3839494 -3.3810658 -3.3807675 -3.3765306 -3.3758437 -2.0033146 -2.0032529 -2.0031926 -2.0031556 -2.0031496 -2.0030662 -2.0023304 -2.0022864 -2.0021983 -2.0021270 -1.4578724 -0.4111453 -0.3889378 -0.3538109 -0.2555721 -0.1987312 0.2418182 0.2636034 0.3132552 0.3157847 0.3238533 0.3600827 0.3790583 0.4454690 0.4651737 0.4710276 0.4736592 0.4784539 0.5750206 0.5978336 0.6605837 0.6781895 0.7516327 0.8240577 0.8710890 0.9074503 0.9355188 0.9421958 1.0239528 1.0621908 1.0882477 1.1139552 1.1223803 1.1378553 1.1547554 1.1965824 1.2519550 1.2596723 1.2743033 1.2834426 1.2990565 1.3334132 1.4045636 1.4823585 1.5446537 1.5881791 1.6711686 1.6792238 1.7352139 1.7972710 1.8384274 1.8607489 1.9210197 1.9492487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.74000 0.38000 2184 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844870 -3.3839261 -3.3810857 -3.3805309 -3.3765546 -3.3758214 -2.0033169 -2.0032473 -2.0032036 -2.0031620 -2.0031543 -2.0030723 -2.0023349 -2.0022851 -2.0022020 -2.0021365 -1.4581243 -0.4068361 -0.3905880 -0.3551798 -0.2590769 -0.1970560 0.2405343 0.2664976 0.3126357 0.3159418 0.3242538 0.3632731 0.3757168 0.4465308 0.4656687 0.4741407 0.4772054 0.4807814 0.5787860 0.5909568 0.6626725 0.6784523 0.7492482 0.8257681 0.8694532 0.8982812 0.9434331 0.9505509 1.0299449 1.0513894 1.0768870 1.1094792 1.1162801 1.1474759 1.1654206 1.1907061 1.2404359 1.2600298 1.2709733 1.2826165 1.2983139 1.3423561 1.3936120 1.4768801 1.5514574 1.5919415 1.6740181 1.6857679 1.7266474 1.7846327 1.8398788 1.8528327 1.8983335 1.9483010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.38000 2185 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839059 -3.3811036 -3.3803267 -3.3765749 -3.3758021 -2.0032975 -2.0032352 -2.0032072 -2.0031675 -2.0031606 -2.0030756 -2.0023399 -2.0022851 -2.0021913 -2.0021372 -1.4583418 -0.4025627 -0.3917256 -0.3571788 -0.2621916 -0.1955097 0.2384840 0.2695920 0.3122324 0.3157211 0.3251426 0.3666848 0.3726784 0.4478082 0.4655856 0.4769430 0.4792901 0.4840266 0.5824504 0.5848148 0.6635263 0.6765997 0.7474867 0.8303768 0.8626815 0.8975459 0.9499373 0.9604418 1.0271343 1.0362787 1.0774735 1.1058337 1.1144832 1.1526806 1.1753007 1.1857041 1.2271180 1.2570755 1.2711285 1.2830373 1.2983519 1.3518292 1.3890703 1.4683785 1.5516684 1.5968814 1.6714587 1.6951784 1.7259416 1.7738668 1.8306730 1.8473779 1.8854557 1.9488411 1.9880833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 973.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.78000 0.38000 2186 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848578 -3.3838886 -3.3811182 -3.3801586 -3.3765918 -3.3757862 -2.0032869 -2.0032331 -2.0032027 -2.0031664 -2.0031606 -2.0030731 -2.0023335 -2.0022843 -2.0021884 -2.0021338 -1.4585209 -0.3991018 -0.3916631 -0.3597584 -0.2648054 -0.1941705 0.2363676 0.2722834 0.3119988 0.3153337 0.3262825 0.3699708 0.3700504 0.4493804 0.4650127 0.4793262 0.4807369 0.4871385 0.5757157 0.5904125 0.6608295 0.6751900 0.7468738 0.8344012 0.8566887 0.9021671 0.9549589 0.9692589 1.0147361 1.0250109 1.0810775 1.1067000 1.1179529 1.1539007 1.1735532 1.1892917 1.2156297 1.2525632 1.2715741 1.2849377 1.2982913 1.3542217 1.3975524 1.4588530 1.5478628 1.6008593 1.6681082 1.6929858 1.7390163 1.7658036 1.8148655 1.8397676 1.8892324 1.9466281 1.9715224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.38000 2187 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849855 -3.3838744 -3.3811295 -3.3800302 -3.3766042 -3.3757741 -2.0032757 -2.0032282 -2.0031987 -2.0031601 -2.0031471 -2.0030726 -2.0023208 -2.0022633 -2.0021957 -2.0021200 -1.4586582 -0.3976922 -0.3893280 -0.3627806 -0.2668320 -0.1931047 0.2345688 0.2743134 0.3119045 0.3148859 0.3274915 0.3678597 0.3728544 0.4511966 0.4640663 0.4811938 0.4819733 0.4894989 0.5692347 0.5976796 0.6537574 0.6759190 0.7472258 0.8318949 0.8594596 0.9090795 0.9576494 0.9724866 1.0005585 1.0214996 1.0814781 1.1077921 1.1282109 1.1498537 1.1719237 1.1930687 1.2067372 1.2478336 1.2717216 1.2875480 1.2976918 1.3508704 1.4155377 1.4510643 1.5402696 1.6043344 1.6650825 1.6841799 1.7520002 1.7648049 1.7981026 1.8381974 1.8978248 1.9381469 1.9606901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.38000 2188 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850718 -3.3838654 -3.3811378 -3.3799437 -3.3766126 -3.3757659 -2.0032637 -2.0032292 -2.0031967 -2.0031675 -2.0031447 -2.0030681 -2.0023192 -2.0022762 -2.0021789 -2.0021280 -1.4587512 -0.3976116 -0.3857953 -0.3659084 -0.2682118 -0.1923644 0.2332874 0.2756315 0.3119147 0.3144575 0.3285334 0.3662905 0.3749480 0.4530118 0.4629434 0.4824781 0.4829718 0.4909610 0.5644030 0.6053932 0.6450347 0.6772755 0.7479416 0.8266361 0.8666386 0.9175973 0.9542947 0.9702393 0.9913862 1.0246076 1.0808824 1.1070439 1.1327432 1.1523237 1.1731086 1.1927189 1.1991236 1.2443210 1.2715826 1.2899544 1.2968521 1.3468648 1.4303146 1.4509788 1.5294504 1.6078611 1.6611780 1.6754644 1.7530895 1.7733428 1.7854539 1.8449360 1.9002271 1.9312159 1.9535498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 625.000 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.38000 2189 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851154 -3.3838609 -3.3811418 -3.3799009 -3.3766170 -3.3757619 -2.0032796 -2.0032326 -2.0031900 -2.0031770 -2.0031397 -2.0030699 -2.0023222 -2.0022848 -2.0021819 -2.0021395 -1.4587982 -0.3977314 -0.3830732 -0.3682676 -0.2689096 -0.1919852 0.2326245 0.2762723 0.3119643 0.3141772 0.3291436 0.3654608 0.3760530 0.4542995 0.4620505 0.4831248 0.4835596 0.4916194 0.5618235 0.6116779 0.6379684 0.6781704 0.7484637 0.8233363 0.8717334 0.9271260 0.9441921 0.9698979 0.9866469 1.0290768 1.0805551 1.1052307 1.1298314 1.1624692 1.1746612 1.1904211 1.1923937 1.2423979 1.2713983 1.2916457 1.2956640 1.3446083 1.4324103 1.4616259 1.5191095 1.6104702 1.6564071 1.6715741 1.7528570 1.7763568 1.7805607 1.8557955 1.8915895 1.9362021 1.9454499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.08000 0.40000 2190 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839883 -3.3825443 -3.3824877 -3.3810498 -3.3763436 -3.3760210 -2.0033189 -2.0032972 -2.0031902 -2.0031548 -2.0030627 -2.0030233 -2.0023110 -2.0022675 -2.0021673 -2.0020980 -1.4560712 -0.4292517 -0.3772309 -0.3553142 -0.2347240 -0.2065822 0.2229544 0.2536744 0.3197708 0.3219821 0.3326593 0.3479598 0.4011419 0.4310545 0.4522474 0.4527383 0.4572193 0.4663638 0.5732809 0.6081209 0.6342842 0.6559341 0.7499807 0.8424135 0.8907304 0.8936836 0.9366892 0.9738325 1.0035134 1.0531264 1.1145162 1.1243787 1.1372413 1.1790983 1.2009811 1.2153071 1.2181995 1.2529316 1.2901810 1.3005750 1.3295096 1.3872305 1.4331826 1.4545751 1.5211133 1.5878578 1.6380742 1.7243680 1.7437231 1.7846968 1.8513944 1.8671723 1.9174706 1.9534007 1.9987057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.10000 0.40000 2191 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840243 -3.3828376 -3.3821989 -3.3810186 -3.3763085 -3.3760540 -2.0033208 -2.0033026 -2.0031891 -2.0031551 -2.0030544 -2.0030243 -2.0023128 -2.0022724 -2.0021669 -2.0020952 -1.4557526 -0.4303682 -0.3755529 -0.3571503 -0.2319974 -0.2070858 0.2198621 0.2495659 0.3216746 0.3247368 0.3345530 0.3473574 0.4039456 0.4261014 0.4500241 0.4513546 0.4566721 0.4642899 0.5720072 0.6047488 0.6297775 0.6484118 0.7501664 0.8515238 0.8845116 0.8944689 0.9419201 0.9768395 1.0093335 1.0621364 1.1090421 1.1358607 1.1421743 1.1824972 1.1986413 1.2146737 1.2201903 1.2497874 1.2896397 1.3030835 1.3324494 1.3976703 1.4260016 1.4685695 1.5316325 1.5974512 1.6320632 1.7226748 1.7381989 1.7719287 1.8278517 1.8622484 1.9152564 1.9652001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.12000 0.40000 2192 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840600 -3.3831855 -3.3818559 -3.3809872 -3.3762742 -3.3760863 -2.0033298 -2.0033103 -2.0031901 -2.0031386 -2.0030392 -2.0030200 -2.0023072 -2.0022812 -2.0021625 -2.0021012 -1.4554399 -0.4308619 -0.3741094 -0.3593758 -0.2295571 -0.2073311 0.2176423 0.2448031 0.3230952 0.3276240 0.3362744 0.3474959 0.4059149 0.4212367 0.4471946 0.4511493 0.4564773 0.4628856 0.5687243 0.6012565 0.6255324 0.6401407 0.7521357 0.8604794 0.8770394 0.8973526 0.9388074 0.9881950 1.0179149 1.0744513 1.1047589 1.1431868 1.1491802 1.1808239 1.1977959 1.2137616 1.2200315 1.2473499 1.2886364 1.3044120 1.3361898 1.4003402 1.4284569 1.4898794 1.5390387 1.6082169 1.6299404 1.6978177 1.7427687 1.7633711 1.8086215 1.8588845 1.9084413 1.9835665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.14000 0.40000 2193 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840949 -3.3835257 -3.3815217 -3.3809570 -3.3762408 -3.3761183 -2.0033373 -2.0033131 -2.0031907 -2.0031410 -2.0030250 -2.0030081 -2.0023070 -2.0022867 -2.0021584 -2.0020896 -1.4551378 -0.4307357 -0.3729257 -0.3619576 -0.2274026 -0.2073468 0.2163521 0.2397486 0.3240827 0.3297128 0.3379444 0.3485968 0.4068699 0.4167850 0.4439660 0.4522184 0.4561672 0.4623839 0.5635671 0.5969679 0.6216011 0.6322917 0.7558550 0.8656225 0.8730256 0.8976644 0.9382356 1.0022608 1.0293255 1.0825766 1.1057480 1.1414225 1.1607439 1.1756328 1.1995063 1.2109358 1.2191083 1.2471301 1.2870594 1.3053685 1.3424456 1.3918237 1.4444024 1.5126666 1.5450926 1.6099581 1.6404449 1.6728467 1.7273331 1.7672867 1.7962300 1.8571768 1.9028893 1.9987175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 199.410 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.16000 0.40000 2194 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841282 -3.3838521 -3.3812015 -3.3809275 -3.3762089 -3.3761491 -2.0033371 -2.0033150 -2.0031917 -2.0031420 -2.0030121 -2.0029939 -2.0023080 -2.0022857 -2.0021629 -2.0020836 -1.4548508 -0.4300028 -0.3720085 -0.3648654 -0.2255490 -0.2071467 0.2159724 0.2347099 0.3246316 0.3304432 0.3398310 0.3505363 0.4067263 0.4130765 0.4406057 0.4543375 0.4556897 0.4627093 0.5572970 0.5905950 0.6184258 0.6256524 0.7610267 0.8594570 0.8814117 0.8932137 0.9448881 1.0157945 1.0411780 1.0833469 1.1146680 1.1359156 1.1651895 1.1722099 1.2037666 1.2098283 1.2180532 1.2489259 1.2853335 1.3064548 1.3515531 1.3790266 1.4648293 1.5300539 1.5516970 1.6103318 1.6412651 1.6671589 1.7064712 1.7669201 1.7926846 1.8576730 1.8997906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 670.249 Mflops Seclr4(Backtransform (CPU)) : 0.020 396.477 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.50000 0.18000 0.40000 2195 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841603 -3.3841596 -3.3808999 -3.3808990 -3.3761789 -3.3761782 -2.0033408 -2.0033167 -2.0031934 -2.0031571 -2.0029880 -2.0029802 -2.0022974 -2.0022791 -2.0021575 -2.0020802 -1.4545831 -0.4286872 -0.3713460 -0.3680692 -0.2240377 -0.2067188 0.2164057 0.2299381 0.3247083 0.3301240 0.3417764 0.3529324 0.4053993 0.4105472 0.4373156 0.4550380 0.4572395 0.4636402 0.5507141 0.5821579 0.6160273 0.6199870 0.7673425 0.8531016 0.8870004 0.8925629 0.9550317 1.0278496 1.0484734 1.0847509 1.1254316 1.1297504 1.1528375 1.1819240 1.2071427 1.2141169 1.2166512 1.2520064 1.2838698 1.3081033 1.3610026 1.3666915 1.4849754 1.5365619 1.5555260 1.6183187 1.6266114 1.6799047 1.6929902 1.7603772 1.7947752 1.8607948 1.8990255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 601.564 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.20000 0.40000 2196 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844447 -3.3841895 -3.3808742 -3.3806221 -3.3762056 -3.3761509 -2.0033374 -2.0033323 -2.0031943 -2.0031622 -2.0029885 -2.0029821 -2.0023035 -2.0022884 -2.0021642 -2.0020870 -1.4543384 -0.4268237 -0.3715505 -0.3708995 -0.2229207 -0.2060402 0.2174530 0.2256609 0.3242549 0.3294249 0.3434250 0.3554014 0.4032169 0.4092045 0.4342135 0.4546752 0.4598094 0.4652436 0.5444279 0.5729260 0.6132013 0.6151992 0.7745931 0.8489046 0.8813956 0.9047014 0.9652231 1.0346094 1.0502112 1.0904963 1.1232701 1.1340060 1.1459989 1.1907832 1.2069925 1.2145952 1.2235875 1.2559632 1.2826935 1.3101268 1.3473187 1.3782410 1.5005662 1.5349115 1.5505950 1.6128889 1.6442211 1.6664974 1.7118703 1.7527487 1.7970432 1.8661723 1.8986165 1.9880734 1.9990872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 783.246 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.22000 0.40000 2197 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842161 -3.3808515 -3.3803715 -3.3762297 -3.3761258 -2.0033452 -2.0033348 -2.0031921 -2.0031666 -2.0029883 -2.0029679 -2.0023004 -2.0022850 -2.0021641 -2.0020822 -1.4541198 -0.4244572 -0.3752478 -0.3706575 -0.2222224 -0.2051149 0.2185590 0.2223582 0.3232543 0.3288758 0.3445522 0.3576855 0.4009234 0.4085867 0.4313604 0.4545106 0.4614117 0.4677150 0.5389028 0.5641330 0.6077192 0.6125334 0.7826693 0.8475286 0.8769391 0.9170103 0.9736724 1.0299304 1.0531911 1.0973261 1.1182338 1.1374570 1.1520976 1.1985345 1.2059452 1.2121177 1.2323099 1.2611538 1.2828600 1.3121243 1.3312291 1.3929049 1.5047319 1.5313755 1.5404678 1.6163343 1.6463349 1.6784234 1.7327485 1.7472954 1.7998599 1.8724114 1.8966317 1.9671607 1.9816083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.24000 0.40000 2198 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849268 -3.3842392 -3.3808311 -3.3801530 -3.3762508 -3.3761039 -2.0033566 -2.0033312 -2.0031925 -2.0031709 -2.0029848 -2.0029479 -2.0022975 -2.0022835 -2.0021653 -2.0020752 -1.4539302 -0.4216454 -0.3791438 -0.3705516 -0.2219053 -0.2040069 0.2175132 0.2220770 0.3218513 0.3287360 0.3450487 0.3596403 0.3988798 0.4084954 0.4287544 0.4545688 0.4620517 0.4705135 0.5344750 0.5566233 0.6009285 0.6103501 0.7914391 0.8489734 0.8738851 0.9279549 0.9791588 1.0191500 1.0542559 1.1051687 1.1167174 1.1429563 1.1620039 1.2015623 1.2070799 1.2097146 1.2368787 1.2686932 1.2845573 1.3094706 1.3217379 1.4058617 1.4941272 1.5228723 1.5392764 1.6270611 1.6386320 1.7054037 1.7455362 1.7518749 1.8051507 1.8770647 1.8916663 1.9437299 1.9632458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.26000 0.40000 2199 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842584 -3.3808143 -3.3799690 -3.3762683 -3.3760856 -2.0033738 -2.0033352 -2.0031929 -2.0031680 -2.0029875 -2.0029436 -2.0023140 -2.0023016 -2.0021674 -2.0020770 -1.4537720 -0.4184625 -0.3831778 -0.3705417 -0.2218734 -0.2028362 0.2152418 0.2236791 0.3203187 0.3290611 0.3448916 0.3612097 0.3971842 0.4089008 0.4263584 0.4548314 0.4620797 0.4729281 0.5312881 0.5510063 0.5933999 0.6083500 0.8005658 0.8527451 0.8724328 0.9354184 0.9809853 1.0062430 1.0563616 1.1095225 1.1232223 1.1491677 1.1709361 1.1990781 1.2064219 1.2128893 1.2357092 1.2769539 1.2858813 1.3014531 1.3249486 1.4133573 1.4777690 1.5129632 1.5418131 1.6370460 1.6396189 1.7252240 1.7567626 1.7631119 1.8143847 1.8755754 1.8829467 1.9280525 1.9450660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.28000 0.40000 2200 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3842742 -3.3808013 -3.3798243 -3.3762826 -3.3760713 -2.0033797 -2.0033441 -2.0031936 -2.0031765 -2.0029918 -2.0029523 -2.0023423 -2.0023107 -2.0021654 -2.0020818 -1.4536469 -0.4150112 -0.3872668 -0.3705846 -0.2220058 -0.2017448 0.2133569 0.2253206 0.3189031 0.3298226 0.3441413 0.3623848 0.3958438 0.4097656 0.4241266 0.4552636 0.4616950 0.4746065 0.5291990 0.5477356 0.5855861 0.6066427 0.8093338 0.8580547 0.8727768 0.9372459 0.9802860 0.9932338 1.0641385 1.1105044 1.1338605 1.1547859 1.1745594 1.1965468 1.2061472 1.2159263 1.2304517 1.2743354 1.2887029 1.3063918 1.3325683 1.4120696 1.4601276 1.5087280 1.5421214 1.6406770 1.6520378 1.7370063 1.7678536 1.7751583 1.8253315 1.8623709 1.8762427 1.9251042 1.9316132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.30000 0.40000 2201 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853756 -3.3842854 -3.3807917 -3.3797174 -3.3762927 -3.3760601 -2.0033770 -2.0033396 -2.0031873 -2.0031767 -2.0029929 -2.0029568 -2.0023417 -2.0022935 -2.0021542 -2.0020803 -1.4535566 -0.4114641 -0.3912548 -0.3706433 -0.2221887 -0.2008635 0.2120254 0.2266318 0.3177876 0.3309036 0.3429936 0.3631927 0.3948801 0.4109555 0.4220840 0.4558207 0.4610778 0.4755635 0.5278621 0.5469310 0.5782095 0.6053483 0.8166246 0.8640754 0.8747377 0.9333457 0.9775343 0.9839595 1.0771831 1.1114914 1.1398281 1.1588411 1.1745032 1.1948896 1.2075826 1.2172513 1.2261336 1.2660447 1.2926024 1.3184466 1.3434419 1.4034580 1.4423094 1.5103834 1.5405751 1.6454336 1.6665793 1.7455068 1.7671509 1.7879274 1.8317804 1.8507448 1.8736084 1.9178346 1.9392673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.32000 0.40000 2202 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854408 -3.3842927 -3.3807855 -3.3796537 -3.3762991 -3.3760530 -2.0033752 -2.0033425 -2.0031790 -2.0031754 -2.0029982 -2.0029467 -2.0023529 -2.0022959 -2.0021566 -2.0020903 -1.4535019 -0.4082440 -0.3947335 -0.3706901 -0.2223344 -0.2002931 0.2112425 0.2274635 0.3170816 0.3319850 0.3418383 0.3636623 0.3942900 0.4121588 0.4204199 0.4563649 0.4604431 0.4759813 0.5270456 0.5478624 0.5723970 0.6045433 0.8213421 0.8696155 0.8771648 0.9272050 0.9712465 0.9823039 1.0916008 1.1138339 1.1344782 1.1601874 1.1800410 1.1938542 1.2020988 1.2204776 1.2253033 1.2595226 1.2948479 1.3298336 1.3550378 1.3929653 1.4266318 1.5140482 1.5384267 1.6482383 1.6835013 1.7419507 1.7681799 1.7962640 1.8252924 1.8473825 1.8789259 1.9129726 1.9574516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.34000 0.40000 2203 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854631 -3.3842951 -3.3807835 -3.3796321 -3.3763005 -3.3760510 -2.0033791 -2.0033374 -2.0031779 -2.0031609 -2.0030007 -2.0029435 -2.0023545 -2.0023058 -2.0021581 -2.0020872 -1.4534837 -0.4066716 -0.3963913 -0.3707077 -0.2223890 -0.2000958 0.2109840 0.2277468 0.3168398 0.3324806 0.3413131 0.3638150 0.3940873 0.4127344 0.4196991 0.4566252 0.4601486 0.4760975 0.5267584 0.5486428 0.5700082 0.6042707 0.8229429 0.8721249 0.8782697 0.9241658 0.9684822 0.9822703 1.0987808 1.1201571 1.1238316 1.1607641 1.1863839 1.1944492 1.1948371 1.2228958 1.2250168 1.2570655 1.2955345 1.3350354 1.3609090 1.3878908 1.4194849 1.5158642 1.5373625 1.6491058 1.6936644 1.7342394 1.7703372 1.8025693 1.8178014 1.8460979 1.8841742 1.9109054 1.9762210 1.9881436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.40000 2204 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838851 -3.3838171 -3.3812037 -3.3811364 -3.3764751 -3.3758972 -2.0033310 -2.0032719 -2.0031930 -2.0031628 -2.0031395 -2.0030382 -2.0023259 -2.0022532 -2.0022029 -2.0021087 -1.4573016 -0.4189048 -0.3852322 -0.3526496 -0.2479542 -0.2019216 0.2392073 0.2597064 0.3152043 0.3153657 0.3254483 0.3546933 0.3863149 0.4431121 0.4623038 0.4643900 0.4650891 0.4755116 0.5725502 0.6076943 0.6527924 0.6739259 0.7531731 0.8253729 0.8740669 0.9167277 0.9252691 0.9369279 1.0072562 1.0833227 1.1068360 1.1133221 1.1249665 1.1462816 1.1569750 1.2059629 1.2465518 1.2594567 1.2874853 1.2878257 1.3142503 1.3258188 1.4314842 1.4806692 1.5056846 1.5821153 1.6581127 1.6812335 1.7548562 1.8267945 1.8294397 1.8823589 1.9426256 1.9780536 1.9952519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 912.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.70000 0.40000 2205 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841355 -3.3838190 -3.3811981 -3.3808846 -3.3765031 -3.3758696 -2.0033153 -2.0032574 -2.0031922 -2.0031622 -2.0031404 -2.0030508 -2.0023337 -2.0022674 -2.0021976 -2.0021122 -1.4575720 -0.4150522 -0.3872025 -0.3533637 -0.2514507 -0.2003110 0.2414353 0.2607208 0.3141879 0.3156064 0.3242087 0.3574858 0.3825779 0.4440174 0.4636579 0.4677103 0.4696846 0.4772606 0.5739420 0.6024525 0.6557510 0.6760002 0.7525933 0.8254846 0.8705548 0.9107673 0.9270617 0.9408201 1.0168434 1.0745403 1.1007601 1.1128746 1.1274891 1.1402878 1.1586601 1.2012813 1.2529330 1.2588054 1.2815219 1.2857022 1.3024294 1.3309358 1.4182771 1.4778987 1.5216479 1.5837935 1.6650580 1.6799909 1.7455810 1.8150956 1.8329878 1.8742963 1.9325890 1.9640120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.40000 2206 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843873 -3.3837946 -3.3812196 -3.3806332 -3.3765285 -3.3758457 -2.0033198 -2.0032537 -2.0032051 -2.0031561 -2.0031532 -2.0030662 -2.0023268 -2.0022750 -2.0021997 -2.0021257 -1.4578174 -0.4108438 -0.3889938 -0.3546989 -0.2547868 -0.1986789 0.2416788 0.2630278 0.3134605 0.3157650 0.3233770 0.3606940 0.3790404 0.4448775 0.4644298 0.4709468 0.4739551 0.4790485 0.5765579 0.5956429 0.6581095 0.6761934 0.7515993 0.8273344 0.8684158 0.8980883 0.9374789 0.9476870 1.0260332 1.0648555 1.0878582 1.1058080 1.1235073 1.1514244 1.1652849 1.1957375 1.2517801 1.2585710 1.2721174 1.2843330 1.2985823 1.3395334 1.4055721 1.4723961 1.5316263 1.5874709 1.6753079 1.6813497 1.7352765 1.8022986 1.8383154 1.8648674 1.9097361 1.9587530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.40000 2207 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846088 -3.3837727 -3.3812387 -3.3804116 -3.3765506 -3.3758248 -2.0033138 -2.0032485 -2.0032059 -2.0031583 -2.0031551 -2.0030722 -2.0023317 -2.0022728 -2.0022014 -2.0021268 -1.4580335 -0.4064278 -0.3904858 -0.3566600 -0.2578334 -0.1971152 0.2405476 0.2661111 0.3129976 0.3156648 0.3230495 0.3641313 0.3757864 0.4459571 0.4647047 0.4739465 0.4769398 0.4814721 0.5803915 0.5880282 0.6598467 0.6741334 0.7505971 0.8317840 0.8624799 0.8930787 0.9479752 0.9556010 1.0286748 1.0521227 1.0824471 1.1013046 1.1182616 1.1604596 1.1747998 1.1896955 1.2400928 1.2588571 1.2687932 1.2842263 1.2976429 1.3506532 1.3966295 1.4641145 1.5358149 1.5926205 1.6767994 1.6934082 1.7283419 1.7914486 1.8387760 1.8561962 1.8871035 1.9573798 1.9912145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.76000 0.40000 2208 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847945 -3.3837538 -3.3812561 -3.3802250 -3.3765692 -3.3758071 -2.0032917 -2.0032374 -2.0032056 -2.0031602 -2.0031545 -2.0030705 -2.0023328 -2.0022795 -2.0021846 -2.0021314 -1.4582162 -0.4021033 -0.3914435 -0.3592130 -0.2604751 -0.1957057 0.2389047 0.2691539 0.3127278 0.3153002 0.3232686 0.3675091 0.3728996 0.4473767 0.4644815 0.4765756 0.4786218 0.4843615 0.5797386 0.5860988 0.6596193 0.6711645 0.7501485 0.8369183 0.8545634 0.8954366 0.9559609 0.9655791 1.0201598 1.0393800 1.0860812 1.0986675 1.1183440 1.1635091 1.1783128 1.1892073 1.2269755 1.2561960 1.2694950 1.2850694 1.2974177 1.3579864 1.3973770 1.4544893 1.5358080 1.5977537 1.6742524 1.6996398 1.7340623 1.7830090 1.8260695 1.8487936 1.8805734 1.9555884 1.9728909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.40000 2209 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849424 -3.3837381 -3.3812700 -3.3800769 -3.3765836 -3.3757931 -2.0032856 -2.0032340 -2.0032066 -2.0031600 -2.0031480 -2.0030823 -2.0023334 -2.0022812 -2.0021950 -2.0021278 -1.4583620 -0.3986517 -0.3912066 -0.3622593 -0.2626175 -0.1945255 0.2372961 0.2716667 0.3125907 0.3147548 0.3239395 0.3699983 0.3709981 0.4491502 0.4637976 0.4787247 0.4797768 0.4868031 0.5727966 0.5923311 0.6546980 0.6705580 0.7504459 0.8344367 0.8559034 0.9012889 0.9606691 0.9744827 1.0069525 1.0305536 1.0867170 1.0998230 1.1260390 1.1587534 1.1774030 1.1941764 1.2155815 1.2521748 1.2701278 1.2869436 1.2969934 1.3566465 1.4111072 1.4458864 1.5320543 1.6023565 1.6712200 1.6933902 1.7500426 1.7787002 1.8064132 1.8443792 1.8862906 1.9510653 1.9554789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.80000 0.40000 2210 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850495 -3.3837264 -3.3812796 -3.3799697 -3.3765944 -3.3757828 -2.0032768 -2.0032335 -2.0032000 -2.0031600 -2.0031492 -2.0030646 -2.0023187 -2.0022762 -2.0021855 -2.0021239 -1.4584682 -0.3971802 -0.3889074 -0.3655695 -0.2641911 -0.1936361 0.2360122 0.2734621 0.3125607 0.3141574 0.3248089 0.3684288 0.3730760 0.4511314 0.4627543 0.4803258 0.4806956 0.4884188 0.5671690 0.5995087 0.6465569 0.6717538 0.7511981 0.8272229 0.8638697 0.9093989 0.9606194 0.9746863 1.0007667 1.0271701 1.0844306 1.1001212 1.1381278 1.1521501 1.1788680 1.1961443 1.2061381 1.2484201 1.2704617 1.2895805 1.2965907 1.3522254 1.4253902 1.4449973 1.5245118 1.6068910 1.6690162 1.6828373 1.7590689 1.7820664 1.7908298 1.8467331 1.8932336 1.9378887 1.9470095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.40000 2211 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851148 -3.3837197 -3.3812855 -3.3799050 -3.3766007 -3.3757765 -2.0032780 -2.0032333 -2.0031898 -2.0031716 -2.0031386 -2.0030661 -2.0023237 -2.0022887 -2.0021790 -2.0021373 -1.4585327 -0.3969591 -0.3858351 -0.3685877 -0.2651513 -0.1930839 0.2351970 0.2745159 0.3126389 0.3136343 0.3255263 0.3672234 0.3746035 0.4529263 0.4616220 0.4813112 0.4813536 0.4892341 0.5635416 0.6065099 0.6383971 0.6729469 0.7519287 0.8218573 0.8706202 0.9196399 0.9508450 0.9732290 0.9992527 1.0303527 1.0821542 1.0980126 1.1389620 1.1603386 1.1793516 1.1941611 1.1988131 1.2460405 1.2704215 1.2913642 1.2958967 1.3486640 1.4261616 1.4597742 1.5139456 1.6111550 1.6675037 1.6726670 1.7604402 1.7783282 1.7912335 1.8567935 1.8933395 1.9296376 1.9393927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1031.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.84000 0.40000 2212 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851368 -3.3837177 -3.3812873 -3.3798831 -3.3766029 -3.3757746 -2.0032838 -2.0032341 -2.0031874 -2.0031837 -2.0031487 -2.0030579 -2.0023232 -2.0022887 -2.0021836 -2.0021360 -1.4585544 -0.3969654 -0.3843405 -0.3699850 -0.2654741 -0.1928966 0.2349189 0.2748600 0.3127270 0.3133860 0.3258008 0.3668050 0.3751319 0.4537383 0.4610515 0.4815988 0.4816476 0.4894648 0.5622942 0.6100798 0.6343573 0.6734130 0.7522278 0.8199399 0.8731788 0.9280013 0.9412925 0.9734184 0.9983029 1.0331882 1.0810453 1.0965944 1.1372411 1.1710910 1.1754076 1.1909056 1.1970312 1.2452130 1.2704444 1.2923585 1.2950154 1.3473242 1.4251116 1.4697310 1.5070242 1.6129595 1.6659017 1.6693361 1.7604637 1.7749293 1.7933294 1.8656312 1.8878799 1.9321663 1.9321987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.08000 0.42000 2213 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838564 -3.3826477 -3.3823859 -3.3811827 -3.3763111 -3.3760522 -2.0033207 -2.0032964 -2.0031916 -2.0031600 -2.0030571 -2.0030254 -2.0022938 -2.0022714 -2.0021626 -2.0020954 -1.4559043 -0.4311849 -0.3760693 -0.3550057 -0.2333670 -0.2066879 0.2202673 0.2510685 0.3229811 0.3242566 0.3335493 0.3455837 0.4048918 0.4287676 0.4499843 0.4514387 0.4547079 0.4650626 0.5762856 0.6078779 0.6327177 0.6538890 0.7464786 0.8433955 0.8853216 0.8921339 0.9464433 0.9719012 1.0029730 1.0575343 1.1208482 1.1343265 1.1362044 1.1824755 1.1953985 1.2165986 1.2201599 1.2465797 1.2905998 1.3017937 1.3280139 1.3942944 1.4251498 1.4688825 1.5362267 1.5886741 1.6271545 1.7195127 1.7257089 1.7765208 1.8358456 1.8718412 1.9219301 1.9582084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1209.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.10000 0.42000 2214 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838917 -3.3829972 -3.3820407 -3.3811514 -3.3762768 -3.3760848 -2.0033227 -2.0032867 -2.0031900 -2.0031535 -2.0030414 -2.0030261 -2.0022915 -2.0022757 -2.0021596 -2.0020840 -1.4556201 -0.4318718 -0.3746510 -0.3568798 -0.2311433 -0.2069466 0.2180049 0.2470444 0.3242636 0.3272528 0.3349134 0.3454300 0.4073161 0.4237387 0.4488235 0.4501990 0.4542044 0.4633851 0.5743146 0.6042211 0.6297540 0.6452105 0.7474954 0.8538166 0.8846964 0.8870596 0.9460995 0.9780166 1.0118724 1.0684270 1.1153034 1.1382012 1.1462489 1.1810087 1.1944972 1.2165463 1.2209663 1.2426849 1.2896671 1.3034939 1.3304421 1.4025321 1.4211188 1.4899373 1.5425546 1.6011628 1.6255297 1.6941094 1.7346394 1.7633472 1.8171737 1.8674300 1.9135693 1.9751671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 679.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.12000 0.42000 2215 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839268 -3.3833418 -3.3817016 -3.3811204 -3.3762431 -3.3761172 -2.0033348 -2.0033099 -2.0031946 -2.0031392 -2.0030382 -2.0030225 -2.0022909 -2.0022863 -2.0021567 -2.0020912 -1.4553439 -0.4319265 -0.3734888 -0.3591584 -0.2291630 -0.2069903 0.2166846 0.2425416 0.3250702 0.3297200 0.3362420 0.3461767 0.4087342 0.4189654 0.4465096 0.4505480 0.4543127 0.4624199 0.5700517 0.6009711 0.6263064 0.6365217 0.7502491 0.8636325 0.8766138 0.8909479 0.9399164 0.9899913 1.0237325 1.0808864 1.1097907 1.1395749 1.1567713 1.1769685 1.1950325 1.2137457 1.2200511 1.2409533 1.2881864 1.3042262 1.3348571 1.3999815 1.4310991 1.5125572 1.5479023 1.6044497 1.6367184 1.6682604 1.7271578 1.7611831 1.8033910 1.8639224 1.9057771 1.9914681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.099 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.14000 0.42000 2216 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839606 -3.3836755 -3.3813733 -3.3810901 -3.3762101 -3.3761486 -2.0033349 -2.0033135 -2.0031910 -2.0031428 -2.0030121 -2.0030067 -2.0022913 -2.0022868 -2.0021530 -2.0020840 -1.4550797 -0.4313576 -0.3725942 -0.3618112 -0.2274321 -0.2068371 0.2162976 0.2378789 0.3253200 0.3309357 0.3379230 0.3478163 0.4089964 0.4148116 0.4435009 0.4524757 0.4544922 0.4622274 0.5641288 0.5967265 0.6221422 0.6296467 0.7545108 0.8662514 0.8751445 0.8933772 0.9380139 1.0030873 1.0363472 1.0873619 1.1105272 1.1375969 1.1666784 1.1702100 1.1971726 1.2106074 1.2192902 1.2422805 1.2863861 1.3051627 1.3421716 1.3895263 1.4503923 1.5295255 1.5544140 1.6056881 1.6377424 1.6623627 1.7075121 1.7663287 1.7938223 1.8623581 1.9005555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 919.374 Mflops Seclr4(Backtransform (CPU)) : 0.020 395.309 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.16000 0.42000 2217 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839933 -3.3839928 -3.3810614 -3.3810609 -3.3761793 -3.3761784 -2.0033360 -2.0033119 -2.0031919 -2.0031382 -2.0030013 -2.0029899 -2.0022883 -2.0022767 -2.0021483 -2.0020823 -1.4548313 -0.4301848 -0.3719600 -0.3648090 -0.2259852 -0.2064790 0.2167486 0.2333441 0.3250303 0.3308966 0.3399521 0.3500228 0.4077864 0.4119411 0.4403627 0.4546187 0.4553152 0.4627308 0.5575405 0.5899328 0.6184691 0.6246555 0.7599637 0.8588253 0.8845968 0.8918301 0.9434445 1.0163417 1.0448992 1.0872381 1.1194187 1.1340275 1.1576142 1.1766730 1.2035601 1.2092389 1.2180911 1.2453846 1.2846514 1.3062913 1.3519874 1.3768287 1.4708344 1.5354690 1.5571471 1.6169133 1.6205078 1.6754216 1.6946907 1.7654405 1.7906775 1.8631808 1.8980707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.18000 0.42000 2218 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842900 -3.3840234 -3.3810349 -3.3807707 -3.3762065 -3.3761502 -2.0033310 -2.0033144 -2.0031897 -2.0031421 -2.0030006 -2.0029860 -2.0022979 -2.0022788 -2.0021534 -2.0020830 -1.4546022 -0.4284382 -0.3715632 -0.3681203 -0.2248766 -0.2058879 0.2178288 0.2292196 0.3242659 0.3302034 0.3418943 0.3524094 0.4052114 0.4106207 0.4373116 0.4547811 0.4582783 0.4639543 0.5510626 0.5811616 0.6157731 0.6203107 0.7663739 0.8525814 0.8863270 0.8970744 0.9529423 1.0287538 1.0444354 1.0900009 1.1267963 1.1312840 1.1477425 1.1857216 1.2068323 1.2138547 1.2166648 1.2494153 1.2833021 1.3079861 1.3571786 1.3693026 1.4889225 1.5320779 1.5500834 1.6106280 1.6403458 1.6645970 1.7117137 1.7584200 1.7922251 1.8663722 1.8975643 1.9950618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.20000 0.42000 2219 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845609 -3.3840516 -3.3810102 -3.3805065 -3.3762330 -3.3761236 -2.0033377 -2.0033222 -2.0031933 -2.0031563 -2.0029967 -2.0029847 -2.0023054 -2.0022867 -2.0021634 -2.0020916 -1.4543954 -0.4261588 -0.3717870 -0.3712913 -0.2241483 -0.2050490 0.2190489 0.2259583 0.3230865 0.3293826 0.3434395 0.3546869 0.4024313 0.4100098 0.4344456 0.4550326 0.4604055 0.4661701 0.5452449 0.5720736 0.6123819 0.6166928 0.7736261 0.8488534 0.8820538 0.9086419 0.9629559 1.0332630 1.0417021 1.0947607 1.1258940 1.1301889 1.1513024 1.1940701 1.2052852 1.2132544 1.2250490 1.2538327 1.2824534 1.3098049 1.3432164 1.3813453 1.4995944 1.5245542 1.5368800 1.6149619 1.6420583 1.6773613 1.7327553 1.7513757 1.7950002 1.8711100 1.8971626 1.9805610 1.9885072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.22000 0.42000 2220 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848022 -3.3840763 -3.3809890 -3.3802710 -3.3762559 -3.3761003 -2.0033470 -2.0033361 -2.0031961 -2.0031782 -2.0029877 -2.0029667 -2.0022940 -2.0022865 -2.0021635 -2.0020808 -1.4542135 -0.4233996 -0.3755753 -0.3712928 -0.2237920 -0.2039979 0.2190582 0.2247794 0.3215620 0.3288161 0.3444058 0.3567003 0.3999376 0.4098302 0.4317939 0.4554122 0.4614255 0.4690537 0.5404801 0.5638958 0.6068738 0.6143507 0.7816687 0.8480418 0.8783270 0.9196378 0.9712226 1.0237266 1.0444413 1.1009531 1.1224198 1.1340442 1.1611952 1.1999569 1.2044714 1.2104131 1.2340393 1.2591579 1.2828872 1.3110559 1.3278032 1.3952259 1.4927847 1.5200394 1.5282960 1.6262448 1.6336084 1.7048624 1.7436277 1.7561047 1.7997729 1.8755587 1.8946932 1.9572059 1.9694590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.24000 0.42000 2221 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850105 -3.3840978 -3.3809705 -3.3800698 -3.3762751 -3.3760808 -2.0033722 -2.0033368 -2.0032019 -2.0031756 -2.0030070 -2.0029571 -2.0023198 -2.0023042 -2.0021752 -2.0020808 -1.4540586 -0.4202290 -0.3796091 -0.3713450 -0.2237395 -0.2028291 0.2173863 0.2259523 0.3198454 0.3287363 0.3446887 0.3583816 0.3978238 0.4100954 0.4293345 0.4558867 0.4617565 0.4717494 0.5369832 0.5574307 0.5998950 0.6125177 0.7903687 0.8499138 0.8756829 0.9280939 0.9757542 1.0119038 1.0454925 1.1109601 1.1208648 1.1401998 1.1707520 1.1980178 1.2067028 1.2099524 1.2380345 1.2668168 1.2843531 1.3057952 1.3212207 1.4056177 1.4764764 1.5082032 1.5328580 1.6297977 1.6403641 1.7227101 1.7544156 1.7680214 1.8091364 1.8758564 1.8887841 1.9355258 1.9513941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 964.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.26000 0.42000 2222 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851799 -3.3841148 -3.3809555 -3.3799046 -3.3762912 -3.3760643 -2.0033741 -2.0033428 -2.0031959 -2.0031759 -2.0030105 -2.0029561 -2.0023277 -2.0023092 -2.0021764 -2.0020832 -1.4539326 -0.4167376 -0.3837649 -0.3714502 -0.2238817 -0.2016751 0.2155615 0.2277205 0.3181593 0.3292177 0.3442792 0.3597205 0.3961127 0.4108220 0.4270299 0.4564300 0.4616728 0.4737506 0.5346803 0.5533031 0.5920899 0.6109311 0.7993559 0.8537271 0.8744476 0.9320341 0.9762337 0.9988459 1.0519510 1.1181890 1.1249575 1.1471650 1.1757300 1.1946699 1.2059945 1.2146279 1.2358772 1.2747671 1.2844743 1.3005643 1.3248606 1.4080347 1.4594719 1.5007424 1.5360825 1.6343585 1.6510762 1.7307316 1.7734996 1.7748373 1.8226644 1.8662265 1.8828560 1.9246642 1.9371241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.42000 2223 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853097 -3.3841281 -3.3809434 -3.3797780 -3.3763033 -3.3760510 -2.0033729 -2.0033357 -2.0031877 -2.0031757 -2.0029975 -2.0029518 -2.0023383 -2.0022910 -2.0021543 -2.0020804 -1.4538368 -0.4130636 -0.3879201 -0.3715683 -0.2241047 -0.2006721 0.2141306 0.2293123 0.3167168 0.3302039 0.3432781 0.3607151 0.3948138 0.4119399 0.4248618 0.4569902 0.4613321 0.4749712 0.5331842 0.5519734 0.5840260 0.6096285 0.8078604 0.8583170 0.8748920 0.9306911 0.9747624 0.9864264 1.0652741 1.1186504 1.1335203 1.1545894 1.1737825 1.1922148 1.2076548 1.2186920 1.2301467 1.2714797 1.2874762 1.3075920 1.3325610 1.4013003 1.4424226 1.5006867 1.5368402 1.6435426 1.6599657 1.7394524 1.7723707 1.7878085 1.8348595 1.8536446 1.8795732 1.9192108 1.9369473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.42000 2224 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3841373 -3.3809355 -3.3796928 -3.3763115 -3.3760420 -2.0033672 -2.0033288 -2.0031823 -2.0031760 -2.0030043 -2.0029538 -2.0023372 -2.0022915 -2.0021577 -2.0020810 -1.4537725 -0.4094863 -0.3918102 -0.3716664 -0.2243108 -0.1999355 0.2131838 0.2304609 0.3156770 0.3314665 0.3419681 0.3613724 0.3939326 0.4132545 0.4229155 0.4574958 0.4608916 0.4755535 0.5321443 0.5532933 0.5764630 0.6087035 0.8146804 0.8624035 0.8767806 0.9261521 0.9701289 0.9799099 1.0823634 1.1188995 1.1348334 1.1576017 1.1747000 1.1903380 1.2058754 1.2224782 1.2260452 1.2644454 1.2913946 1.3188513 1.3423836 1.3900790 1.4261048 1.5047399 1.5360003 1.6502266 1.6735396 1.7431249 1.7665616 1.7937653 1.8336980 1.8492214 1.8840656 1.9160762 1.9515227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.32000 0.42000 2225 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854409 -3.3841413 -3.3809314 -3.3796498 -3.3763154 -3.3760374 -2.0033596 -2.0033223 -2.0031761 -2.0031700 -2.0030020 -2.0029426 -2.0023478 -2.0022938 -2.0021570 -2.0020791 -1.4537401 -0.4067971 -0.3946530 -0.3717212 -0.2244311 -0.1995460 0.2127174 0.2310554 0.3151359 0.3324817 0.3409197 0.3616996 0.3934883 0.4143022 0.4215765 0.4578445 0.4605553 0.4757620 0.5315649 0.5557859 0.5709302 0.6082245 0.8185113 0.8649175 0.8786224 0.9223486 0.9648066 0.9789644 1.0985693 1.1197329 1.1264224 1.1566723 1.1831057 1.1901338 1.1981105 1.2252711 1.2259360 1.2600759 1.2933129 1.3276511 1.3505382 1.3810286 1.4145471 1.5082814 1.5349351 1.6523056 1.6909936 1.7307779 1.7679835 1.8004008 1.8233478 1.8475603 1.8937483 1.9142813 1.9751931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.42000 2226 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837533 -3.3836803 -3.3813427 -3.3812704 -3.3764453 -3.3759252 -2.0033289 -2.0032784 -2.0031918 -2.0031608 -2.0031258 -2.0030363 -2.0023209 -2.0022566 -2.0022019 -2.0021074 -1.4570288 -0.4223263 -0.3834544 -0.3522505 -0.2446048 -0.2030851 0.2357699 0.2580250 0.3164353 0.3166444 0.3270616 0.3520034 0.3901389 0.4419116 0.4602269 0.4607800 0.4613324 0.4742034 0.5738685 0.6113660 0.6474727 0.6730564 0.7509999 0.8237009 0.8803133 0.9062988 0.9322613 0.9366402 1.0003020 1.0948840 1.1024605 1.1082094 1.1414283 1.1558539 1.1636179 1.2096460 1.2384250 1.2569475 1.2898202 1.2903889 1.3242593 1.3318438 1.4416451 1.4756918 1.4898202 1.5746733 1.6490988 1.6832797 1.7633303 1.8176204 1.8481844 1.8918567 1.9428405 1.9745954 1.9917178 1.9960345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1099.798 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.68000 0.42000 2227 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836833 -3.3813369 -3.3810093 -3.3764745 -3.3758977 -2.0033315 -2.0032715 -2.0031932 -2.0031626 -2.0031390 -2.0030376 -2.0023285 -2.0022737 -2.0022032 -2.0021146 -1.4572831 -0.4187438 -0.3854083 -0.3529337 -0.2477571 -0.2016383 0.2392578 0.2585327 0.3152496 0.3159933 0.3255425 0.3548091 0.3862449 0.4426353 0.4617991 0.4643177 0.4657026 0.4760765 0.5741638 0.6065885 0.6506559 0.6744914 0.7516833 0.8254417 0.8735418 0.9117545 0.9200732 0.9417711 1.0096525 1.0864945 1.0994216 1.1252762 1.1260019 1.1469271 1.1653051 1.2055451 1.2462192 1.2581203 1.2872910 1.2879062 1.3129201 1.3292375 1.4310076 1.4753657 1.4987155 1.5776427 1.6565269 1.6814983 1.7553534 1.8260046 1.8336915 1.8858011 1.9423971 1.9750255 1.9993020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.42000 2228 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842806 -3.3836586 -3.3813586 -3.3807420 -3.3765010 -3.3758723 -2.0033152 -2.0032585 -2.0032072 -2.0031538 -2.0031387 -2.0030510 -2.0023289 -2.0022779 -2.0022035 -2.0021282 -1.4575173 -0.4147321 -0.3872527 -0.3542288 -0.2508473 -0.2001039 0.2411465 0.2600671 0.3143825 0.3153870 0.3242691 0.3580166 0.3825280 0.4432525 0.4627067 0.4676635 0.4704236 0.4777650 0.5755747 0.6000019 0.6531830 0.6744408 0.7520700 0.8284460 0.8691948 0.8993848 0.9279902 0.9488455 1.0201688 1.0773459 1.0937166 1.1084202 1.1325962 1.1503329 1.1705813 1.2003702 1.2523178 1.2579386 1.2795194 1.2860196 1.3018009 1.3373022 1.4185056 1.4686158 1.5101768 1.5820282 1.6684991 1.6818195 1.7448848 1.8202444 1.8335494 1.8778148 1.9234258 1.9679044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.42000 2229 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845181 -3.3836346 -3.3813799 -3.3805050 -3.3765248 -3.3758498 -2.0033175 -2.0032564 -2.0032078 -2.0031562 -2.0031505 -2.0030663 -2.0023309 -2.0022760 -2.0022063 -2.0021310 -1.4577271 -0.4103935 -0.3888993 -0.3561441 -0.2537514 -0.1985727 0.2412877 0.2628291 0.3138270 0.3146694 0.3233617 0.3614535 0.3790665 0.4440672 0.4632169 0.4708197 0.4742722 0.4796068 0.5782233 0.5923022 0.6552512 0.6724208 0.7522194 0.8332925 0.8631990 0.8905576 0.9400369 0.9561094 1.0273570 1.0663112 1.0881371 1.0979779 1.1262927 1.1641475 1.1766264 1.1943719 1.2520711 1.2572105 1.2692919 1.2851356 1.2983109 1.3486448 1.4070904 1.4598007 1.5175402 1.5874973 1.6809002 1.6863440 1.7346602 1.8088425 1.8387978 1.8690900 1.8967100 1.9641485 1.9970338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.42000 2230 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847220 -3.3836137 -3.3813988 -3.3803014 -3.3765455 -3.3758293 -2.0033076 -2.0032504 -2.0032101 -2.0031624 -2.0031556 -2.0030664 -2.0023333 -2.0022748 -2.0021998 -2.0021273 -1.4579085 -0.4058886 -0.3902300 -0.3586566 -0.2563504 -0.1971350 0.2403918 0.2661014 0.3131549 0.3142291 0.3228710 0.3648766 0.3759457 0.4452569 0.4632951 0.4736641 0.4766568 0.4819756 0.5817030 0.5847534 0.6565026 0.6686753 0.7524653 0.8398731 0.8532956 0.8900287 0.9526907 0.9636918 1.0242402 1.0543162 1.0896722 1.0925387 1.1224823 1.1715240 1.1821713 1.1900953 1.2399878 1.2577443 1.2668002 1.2852382 1.2972932 1.3595995 1.4016243 1.4497000 1.5210914 1.5932996 1.6795247 1.7021546 1.7306493 1.7994330 1.8352511 1.8608937 1.8779083 1.9588469 1.9818285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.42000 2231 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848890 -3.3835961 -3.3814140 -3.3801333 -3.3765622 -3.3758133 -2.0032961 -2.0032435 -2.0032064 -2.0031541 -2.0031494 -2.0030620 -2.0023270 -2.0022689 -2.0021953 -2.0021229 -1.4580580 -0.4015344 -0.3910154 -0.3616930 -0.2585431 -0.1958746 0.2391738 0.2691413 0.3121278 0.3143180 0.3227920 0.3679679 0.3733092 0.4468659 0.4629056 0.4760879 0.4779633 0.4843738 0.5763949 0.5877558 0.6545743 0.6658527 0.7531481 0.8381249 0.8523907 0.8943951 0.9621754 0.9731631 1.0117454 1.0445857 1.0884768 1.0960432 1.1248272 1.1684144 1.1835218 1.1943031 1.2267616 1.2556118 1.2677573 1.2864867 1.2971626 1.3627401 1.4087926 1.4401627 1.5212629 1.5990942 1.6761504 1.7038720 1.7428321 1.7929363 1.8170222 1.8544645 1.8780493 1.9503138 1.9676722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1004.163 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.42000 2232 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850174 -3.3835832 -3.3814256 -3.3800054 -3.3765743 -3.3758013 -2.0032858 -2.0032377 -2.0032069 -2.0031536 -2.0031495 -2.0030786 -2.0023299 -2.0022622 -2.0021941 -2.0021195 -1.4581728 -0.3981029 -0.3906517 -0.3650930 -0.2602501 -0.1948628 0.2380455 0.2715371 0.3111163 0.3145626 0.3230521 0.3698553 0.3718623 0.4488446 0.4620531 0.4779851 0.4788157 0.4861347 0.5701253 0.5939856 0.6478695 0.6662049 0.7542501 0.8283317 0.8613368 0.9016759 0.9659009 0.9790004 1.0029632 1.0372731 1.0852639 1.0979960 1.1354502 1.1595604 1.1856426 1.1977636 1.2153239 1.2525003 1.2685141 1.2877996 1.2973837 1.3587587 1.4213008 1.4375521 1.5177016 1.6047087 1.6726245 1.6959030 1.7584952 1.7887866 1.8002440 1.8526399 1.8845043 1.9403574 1.9533366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.42000 2233 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851038 -3.3835738 -3.3814334 -3.3799188 -3.3765825 -3.3757929 -2.0032775 -2.0032368 -2.0031920 -2.0031555 -2.0031366 -2.0030605 -2.0023166 -2.0022608 -2.0021797 -2.0021150 -1.4582506 -0.3965677 -0.3885266 -0.3684932 -0.2614155 -0.1941559 0.2372164 0.2731424 0.3103399 0.3147712 0.3234650 0.3690237 0.3730159 0.4509423 0.4608676 0.4792944 0.4794306 0.4871147 0.5656204 0.6007127 0.6396657 0.6674633 0.7554340 0.8206023 0.8692498 0.9117390 0.9593811 0.9765800 1.0074638 1.0343847 1.0831234 1.0944174 1.1466512 1.1566025 1.1869426 1.1974611 1.2064011 1.2501633 1.2689673 1.2892355 1.2979492 1.3540849 1.4200650 1.4540546 1.5102237 1.6105127 1.6698649 1.6853690 1.7649842 1.7794934 1.8017237 1.8582770 1.8901852 1.9322497 1.9378534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1142.753 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.82000 0.42000 2234 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851485 -3.3835698 -3.3814377 -3.3798763 -3.3765871 -3.3757891 -2.0032975 -2.0032400 -2.0031916 -2.0031800 -2.0031501 -2.0030681 -2.0023183 -2.0022826 -2.0021832 -2.0021309 -1.4582899 -0.3962395 -0.3862295 -0.3709912 -0.2620064 -0.1937929 0.2367813 0.2739336 0.3099196 0.3148741 0.3237640 0.3682681 0.3739263 0.4525306 0.4597946 0.4797590 0.4799647 0.4874896 0.5632766 0.6060946 0.6332929 0.6683007 0.7562126 0.8164093 0.8736776 0.9236191 0.9454059 0.9768389 1.0105145 1.0366947 1.0820947 1.0891813 1.1452427 1.1697036 1.1825450 1.1939914 1.2024040 1.2485834 1.2689266 1.2895926 1.2978651 1.3511556 1.4173293 1.4718133 1.4999527 1.6144837 1.6678446 1.6775113 1.7660392 1.7728970 1.8059201 1.8695957 1.8900945 1.9255537 1.9277086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.08000 0.44000 2235 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837186 -3.3828078 -3.3822279 -3.3813213 -3.3762790 -3.3760838 -2.0033234 -2.0032871 -2.0031944 -2.0031635 -2.0030450 -2.0030295 -2.0022964 -2.0022779 -2.0021611 -2.0020861 -1.4557715 -0.4327075 -0.3751223 -0.3547605 -0.2325384 -0.2065253 0.2180081 0.2489970 0.3248542 0.3275699 0.3338959 0.3435060 0.4085617 0.4264343 0.4480642 0.4500676 0.4528950 0.4639223 0.5797143 0.6063258 0.6321026 0.6520260 0.7436401 0.8451108 0.8780808 0.8928508 0.9534827 0.9701094 1.0043355 1.0637201 1.1194801 1.1393638 1.1448999 1.1810963 1.1920351 1.2188550 1.2210560 1.2401026 1.2907898 1.3026560 1.3255938 1.3965817 1.4199463 1.4903810 1.5445246 1.5946297 1.6219774 1.6904747 1.7244327 1.7656226 1.8243551 1.8788400 1.9213062 1.9671912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.10000 0.44000 2236 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837532 -3.3831554 -3.3818845 -3.3812899 -3.3762449 -3.3761161 -2.0033289 -2.0032953 -2.0031934 -2.0031536 -2.0030396 -2.0030274 -2.0022930 -2.0022864 -2.0021600 -2.0020842 -1.4555239 -0.4329534 -0.3739898 -0.3566833 -0.2307335 -0.2066244 0.2166250 0.2451600 0.3260253 0.3298869 0.3347722 0.3439154 0.4104939 0.4213830 0.4478099 0.4495990 0.4521182 0.4627095 0.5767010 0.6029097 0.6306820 0.6421518 0.7455068 0.8568695 0.8801423 0.8848165 0.9480667 0.9784304 1.0160974 1.0758702 1.1144910 1.1398965 1.1546640 1.1775724 1.1922447 1.2178995 1.2207093 1.2358350 1.2894541 1.3036374 1.3283502 1.4048476 1.4188945 1.5130941 1.5491842 1.5998626 1.6332045 1.6637349 1.7246487 1.7556325 1.8119650 1.8732113 1.9111826 1.9838135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.12000 0.44000 2237 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837875 -3.3834944 -3.3815500 -3.3812590 -3.3762115 -3.3761483 -2.0033323 -2.0033108 -2.0031940 -2.0031393 -2.0030211 -2.0030149 -2.0022904 -2.0022879 -2.0021549 -2.0020866 -1.4552856 -0.4325623 -0.3731249 -0.3590259 -0.2291302 -0.2065472 0.2161986 0.2409859 0.3262587 0.3314140 0.3360584 0.3452397 0.4112541 0.4167891 0.4460498 0.4505841 0.4525605 0.4621991 0.5713283 0.6002020 0.6279973 0.6331733 0.7489094 0.8673354 0.8757574 0.8856061 0.9404325 0.9903403 1.0290415 1.0872462 1.1090126 1.1407966 1.1639821 1.1736065 1.1913976 1.2135246 1.2199046 1.2360059 1.2876777 1.3041073 1.3339758 1.3985746 1.4347092 1.5295127 1.5565665 1.6012138 1.6342710 1.6575269 1.7081569 1.7603475 1.8010932 1.8691796 1.9036042 1.9956784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 396.477 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.14000 0.44000 2238 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838208 -3.3838204 -3.3812294 -3.3812289 -3.3761796 -3.3761790 -2.0033349 -2.0033129 -2.0031917 -2.0031428 -2.0030056 -2.0030004 -2.0022903 -2.0022875 -2.0021487 -2.0020837 -1.4550601 -0.4315489 -0.3725246 -0.3617605 -0.2277587 -0.2062844 0.2166430 0.2367820 0.3257122 0.3316230 0.3380276 0.3472498 0.4103046 0.4135014 0.4432723 0.4529495 0.4536059 0.4623380 0.5647752 0.5960097 0.6225459 0.6284654 0.7535413 0.8659211 0.8776458 0.8907376 0.9376661 1.0033014 1.0392193 1.0892834 1.1133730 1.1399815 1.1638644 1.1727444 1.1950257 1.2100404 1.2190765 1.2390455 1.2857994 1.3049856 1.3422609 1.3877413 1.4547949 1.5345787 1.5594336 1.6136734 1.6157872 1.6705318 1.6962115 1.7662428 1.7918997 1.8675139 1.8990197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 811.212 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.16000 0.44000 2239 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841281 -3.3838519 -3.3812011 -3.3809273 -3.3762082 -3.3761491 -2.0033276 -2.0033090 -2.0031881 -2.0031330 -2.0030096 -2.0029898 -2.0022967 -2.0022819 -2.0021520 -2.0020823 -1.4548505 -0.4299391 -0.3721682 -0.3648578 -0.2266760 -0.2058023 0.2177568 0.2328643 0.3246484 0.3309290 0.3401950 0.3495579 0.4072732 0.4123170 0.4403739 0.4538903 0.4567116 0.4630976 0.5580923 0.5888972 0.6182469 0.6252001 0.7591371 0.8580823 0.8847256 0.8944796 0.9419863 1.0166277 1.0414002 1.0891283 1.1214824 1.1395382 1.1514903 1.1813950 1.2031801 1.2080969 1.2176571 1.2436036 1.2841750 1.3063727 1.3520862 1.3756844 1.4738809 1.5300510 1.5508310 1.6075372 1.6373087 1.6614520 1.7115253 1.7650793 1.7882098 1.8683581 1.8972394 1.9971671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.18000 0.44000 2240 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844127 -3.3838811 -3.3811757 -3.3806492 -3.3762352 -3.3761219 -2.0033394 -2.0033157 -2.0031953 -2.0031458 -2.0030028 -2.0030006 -2.0023113 -2.0022889 -2.0021544 -2.0020930 -1.4546595 -0.4277695 -0.3720244 -0.3682826 -0.2259390 -0.2050689 0.2191202 0.2296585 0.3232178 0.3298877 0.3421153 0.3518414 0.4039855 0.4117664 0.4375604 0.4546973 0.4595396 0.4647453 0.5519443 0.5800879 0.6154381 0.6217403 0.7655527 0.8521824 0.8850889 0.9024878 0.9508429 1.0284993 1.0350997 1.0920458 1.1238177 1.1373131 1.1503250 1.1897144 1.2049534 1.2116412 1.2177982 1.2485587 1.2828114 1.3076613 1.3529412 1.3728167 1.4890246 1.5183983 1.5361558 1.6128879 1.6383317 1.6756733 1.7322162 1.7586465 1.7898834 1.8710269 1.8971454 1.9886454 1.9993668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.20000 0.44000 2241 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846689 -3.3839070 -3.3811522 -3.3803976 -3.3762598 -3.3760968 -2.0033329 -2.0033141 -2.0031925 -2.0031596 -2.0029923 -2.0029730 -2.0022934 -2.0022820 -2.0021626 -2.0020817 -1.4544895 -0.4250883 -0.3722815 -0.3717625 -0.2255639 -0.2040930 0.2198305 0.2279752 0.3214764 0.3289606 0.3435369 0.3539275 0.4010402 0.4115248 0.4349191 0.4555530 0.4610886 0.4674688 0.5467862 0.5714334 0.6119276 0.6186267 0.7727531 0.8490299 0.8822460 0.9125869 0.9604884 1.0253973 1.0354314 1.0954120 1.1256439 1.1333168 1.1599309 1.1970340 1.2027599 1.2112175 1.2268229 1.2533874 1.2824197 1.3092942 1.3389203 1.3848113 1.4900790 1.5122154 1.5211562 1.6241982 1.6300854 1.7047879 1.7430662 1.7615933 1.7939772 1.8741795 1.8969713 1.9720831 1.9761756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.22000 0.44000 2242 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848947 -3.3839304 -3.3811325 -3.3801796 -3.3762814 -3.3760758 -2.0033601 -2.0033325 -2.0032006 -2.0031688 -2.0030115 -2.0029709 -2.0023081 -2.0022954 -2.0021721 -2.0020810 -1.4543425 -0.4219586 -0.3760269 -0.3721134 -0.2255072 -0.2029464 0.2190373 0.2284826 0.3194972 0.3284876 0.3442830 0.3557413 0.3984948 0.4116636 0.4324416 0.4564236 0.4616957 0.4703865 0.5428908 0.5640989 0.6063799 0.6164956 0.7807096 0.8487415 0.8792468 0.9214184 0.9676819 1.0155789 1.0360513 1.1027822 1.1298659 1.1319555 1.1698482 1.1969821 1.2053273 1.2083515 1.2358882 1.2585090 1.2830789 1.3090583 1.3247192 1.3969965 1.4742107 1.5056822 1.5195972 1.6229848 1.6418701 1.7225310 1.7525737 1.7734612 1.8028041 1.8748297 1.8942310 1.9462664 1.9591304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.24000 0.44000 2243 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850833 -3.3839495 -3.3811156 -3.3799957 -3.3762992 -3.3760573 -2.0033702 -2.0033323 -2.0032013 -2.0031666 -2.0030192 -2.0029808 -2.0023219 -2.0023096 -2.0021755 -2.0020919 -1.4542200 -0.4184614 -0.3801816 -0.3722981 -0.2256734 -0.2017494 0.2175171 0.2301841 0.3174711 0.3286381 0.3442768 0.3572639 0.3963859 0.4122471 0.4301058 0.4572754 0.4618259 0.4727399 0.5402957 0.5588859 0.5992468 0.6149515 0.7892783 0.8508044 0.8770099 0.9269171 0.9701393 1.0042612 1.0394795 1.1141906 1.1291952 1.1385349 1.1763697 1.1929554 1.2061336 1.2114920 1.2394485 1.2659513 1.2845772 1.3023908 1.3208941 1.4031800 1.4574912 1.4947614 1.5252414 1.6258919 1.6546365 1.7259606 1.7749057 1.7792136 1.8180824 1.8686679 1.8894363 1.9277456 1.9443047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1024.854 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.26000 0.44000 2244 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852329 -3.3839647 -3.3811015 -3.3798493 -3.3763133 -3.3760425 -2.0033651 -2.0033222 -2.0031958 -2.0031705 -2.0030139 -2.0029615 -2.0023242 -2.0022983 -2.0021769 -2.0020840 -1.4541235 -0.4147135 -0.3844252 -0.3724902 -0.2259492 -0.2006407 0.2161020 0.2320069 0.3156359 0.3294120 0.3435545 0.3584809 0.3947153 0.4132629 0.4278697 0.4580431 0.4616750 0.4742769 0.5386456 0.5564785 0.5912351 0.6137106 0.7980306 0.8540273 0.8761366 0.9278342 0.9694768 0.9908624 1.0514928 1.1244196 1.1290765 1.1474567 1.1752558 1.1896189 1.2068884 1.2169704 1.2363509 1.2725630 1.2832504 1.3011213 1.3249948 1.3993165 1.4418006 1.4915880 1.5284477 1.6357279 1.6622760 1.7320570 1.7791340 1.7892234 1.8344561 1.8576113 1.8856221 1.9191713 1.9384860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.28000 0.44000 2245 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853421 -3.3839758 -3.3810920 -3.3797435 -3.3763236 -3.3760317 -2.0033703 -2.0033273 -2.0031880 -2.0031783 -2.0030284 -2.0029593 -2.0023427 -2.0022958 -2.0021692 -2.0020841 -1.4540539 -0.4109174 -0.3885658 -0.3726558 -0.2262287 -0.1997489 0.2150545 0.2334836 0.3141902 0.3306631 0.3423010 0.3593623 0.3935001 0.4146004 0.4257555 0.4586680 0.4613845 0.4750776 0.5374381 0.5572335 0.5829585 0.6127608 0.8060917 0.8567834 0.8770868 0.9251237 0.9675833 0.9792086 1.0689220 1.1265354 1.1322771 1.1553364 1.1710167 1.1866895 1.2073366 1.2217270 1.2305718 1.2687315 1.2862808 1.3094120 1.3319538 1.3883800 1.4259788 1.4952338 1.5295021 1.6490897 1.6676109 1.7398338 1.7707036 1.7926318 1.8406506 1.8518741 1.8883332 1.9176128 1.9461868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.44000 2246 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854075 -3.3839821 -3.3810859 -3.3796788 -3.3763305 -3.3760248 -2.0033491 -2.0033399 -2.0031849 -2.0031757 -2.0030092 -2.0029491 -2.0023344 -2.0022928 -2.0021785 -2.0020949 -1.4540118 -0.4075553 -0.3921297 -0.3727668 -0.2264299 -0.1991723 0.2144298 0.2344198 0.3132743 0.3320167 0.3409307 0.3598990 0.3927618 0.4159612 0.4239664 0.4591013 0.4611098 0.4753994 0.5365849 0.5607099 0.5751139 0.6121582 0.8120706 0.8581147 0.8791753 0.9218184 0.9626641 0.9744519 1.0880539 1.1242385 1.1318030 1.1534710 1.1776240 1.1852515 1.2024834 1.2254533 1.2279322 1.2634417 1.2897401 1.3193845 1.3397000 1.3768796 1.4124054 1.5002863 1.5293477 1.6564536 1.6814889 1.7335028 1.7653740 1.7969852 1.8304499 1.8515289 1.8999672 1.9178946 1.9664216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 691.224 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.32000 0.44000 2247 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3839844 -3.3810835 -3.3796579 -3.3763322 -3.3760227 -2.0033716 -2.0033378 -2.0031793 -2.0031705 -2.0030112 -2.0029448 -2.0023466 -2.0023052 -2.0021806 -2.0020996 -1.4539977 -0.4059762 -0.3937756 -0.3728058 -0.2265028 -0.1989730 0.2142221 0.2347377 0.3129620 0.3326809 0.3402596 0.3600782 0.3925094 0.4166323 0.4231580 0.4592616 0.4609915 0.4754777 0.5362700 0.5643264 0.5700828 0.6119521 0.8143313 0.8584115 0.8802706 0.9204562 0.9596678 0.9738329 1.1005655 1.1181649 1.1302214 1.1520827 1.1817282 1.1891625 1.1949200 1.2254086 1.2289787 1.2613653 1.2909282 1.3243314 1.3434966 1.3714461 1.4064415 1.5024235 1.5290921 1.6575421 1.6966341 1.7184993 1.7670431 1.8009165 1.8231169 1.8506925 1.9070938 1.9171991 1.9876749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.44000 2248 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836170 -3.3835391 -3.3814864 -3.3814088 -3.3764144 -3.3759547 -2.0033365 -2.0032844 -2.0031966 -2.0031604 -2.0031209 -2.0030402 -2.0022909 -2.0022679 -2.0021919 -2.0021078 -1.4567766 -0.4254351 -0.3817236 -0.3518810 -0.2418205 -0.2039017 0.2316949 0.2564693 0.3178124 0.3188547 0.3287449 0.3492808 0.3940971 0.4408376 0.4564074 0.4572767 0.4592497 0.4726957 0.5763733 0.6143096 0.6418797 0.6730439 0.7478270 0.8211466 0.8885767 0.8963444 0.9367530 0.9401096 0.9941611 1.0958043 1.1028442 1.1084914 1.1570185 1.1644642 1.1701960 1.2130028 1.2298399 1.2530178 1.2918213 1.2918795 1.3231155 1.3516918 1.4455571 1.4569326 1.4978620 1.5662390 1.6398106 1.6859754 1.7684213 1.8049757 1.8672018 1.8974821 1.9273530 1.9695546 1.9907480 1.9975146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1014.210 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.66000 0.44000 2249 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838868 -3.3835428 -3.3814795 -3.3811385 -3.3764447 -3.3759258 -2.0033340 -2.0032777 -2.0031952 -2.0031615 -2.0031294 -2.0030386 -2.0023087 -2.0022609 -2.0021971 -2.0021075 -1.4570105 -0.4221663 -0.3836097 -0.3525274 -0.2445645 -0.2026639 0.2358027 0.2567777 0.3165091 0.3173470 0.3271856 0.3520815 0.3900606 0.4413511 0.4596004 0.4608383 0.4620217 0.4747372 0.5756550 0.6100941 0.6453388 0.6737109 0.7493515 0.8238002 0.8798761 0.9040979 0.9221544 0.9439190 1.0029401 1.0916786 1.1013479 1.1213909 1.1405477 1.1558609 1.1727843 1.2094480 1.2380920 1.2553705 1.2892912 1.2908165 1.3249059 1.3333791 1.4400387 1.4709896 1.4841049 1.5702564 1.6470967 1.6836759 1.7642786 1.8160628 1.8527157 1.8947053 1.9451277 1.9676455 1.9884514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1308.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.68000 0.44000 2250 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841665 -3.3835167 -3.3815024 -3.3808583 -3.3764725 -3.3758991 -2.0033289 -2.0032688 -2.0032049 -2.0031518 -2.0031251 -2.0030415 -2.0023057 -2.0022649 -2.0021925 -2.0021232 -1.4572288 -0.4184129 -0.3854469 -0.3537770 -0.2473352 -0.2012799 0.2389849 0.2576478 0.3154001 0.3159170 0.3258281 0.3552695 0.3861709 0.4416798 0.4607115 0.4643068 0.4668252 0.4765236 0.5758678 0.6038812 0.6480703 0.6731767 0.7507977 0.8280738 0.8732727 0.9009985 0.9190965 0.9509003 1.0138073 1.0843441 1.0955165 1.1204440 1.1388543 1.1500955 1.1780592 1.2049301 1.2454966 1.2573105 1.2866989 1.2879874 1.3113309 1.3361470 1.4302980 1.4676844 1.4883785 1.5755518 1.6585033 1.6839817 1.7545178 1.8255618 1.8399562 1.8886913 1.9367370 1.9696411 1.9981873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.44000 2251 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844196 -3.3834917 -3.3815247 -3.3806057 -3.3764976 -3.3758750 -2.0033143 -2.0032589 -2.0032046 -2.0031542 -2.0031331 -2.0030488 -2.0023058 -2.0022772 -2.0021991 -2.0021263 -1.4574275 -0.4142544 -0.3871565 -0.3556395 -0.2500196 -0.1998336 0.2405541 0.2597966 0.3141719 0.3147692 0.3247881 0.3586873 0.3825094 0.4421907 0.4613528 0.4676085 0.4712543 0.4781950 0.5772197 0.5963068 0.6502487 0.6711422 0.7520800 0.8336813 0.8666763 0.8897771 0.9305498 0.9581737 1.0237010 1.0757802 1.0908238 1.1038654 1.1363049 1.1622081 1.1830868 1.1992959 1.2515226 1.2580390 1.2768790 1.2862338 1.3017027 1.3468499 1.4189903 1.4566193 1.4980723 1.5815461 1.6754451 1.6847764 1.7433584 1.8239383 1.8380184 1.8810910 1.9107164 1.9689231 1.9997128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.44000 2252 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846413 -3.3834697 -3.3815455 -3.3803851 -3.3765198 -3.3758541 -2.0033182 -2.0032571 -2.0032098 -2.0031572 -2.0031495 -2.0030674 -2.0023139 -2.0022752 -2.0022014 -2.0021303 -1.4576027 -0.4098025 -0.3886526 -0.3581000 -0.2525019 -0.1984162 0.2406579 0.2630362 0.3123092 0.3144817 0.3240559 0.3621263 0.3791652 0.4430708 0.4616180 0.4706376 0.4745012 0.4800765 0.5797800 0.5882144 0.6519901 0.6673712 0.7532761 0.8410370 0.8558022 0.8861475 0.9447084 0.9652686 1.0264046 1.0662367 1.0875360 1.0956571 1.1303117 1.1744274 1.1873082 1.1933393 1.2529421 1.2556947 1.2663734 1.2853411 1.2987647 1.3594346 1.4097169 1.4451627 1.5047833 1.5879014 1.6841020 1.6961428 1.7338695 1.8140711 1.8417311 1.8729008 1.8837600 1.9610755 1.9899999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.74000 0.44000 2253 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848272 -3.3834503 -3.3815624 -3.3801993 -3.3765384 -3.3758361 -2.0033047 -2.0032521 -2.0032077 -2.0031590 -2.0031412 -2.0030625 -2.0023131 -2.0022757 -2.0021996 -2.0021276 -1.4577512 -0.4052317 -0.3898211 -0.3611037 -0.2546749 -0.1971167 0.2400161 0.2665542 0.3103571 0.3146609 0.3235673 0.3653294 0.3762478 0.4444228 0.4614637 0.4733002 0.4763321 0.4822328 0.5798288 0.5841974 0.6523945 0.6628653 0.7546799 0.8426062 0.8501214 0.8887159 0.9591074 0.9726122 1.0173970 1.0580569 1.0839633 1.0986154 1.1277943 1.1762514 1.1895485 1.1941984 1.2396283 1.2568598 1.2650939 1.2856998 1.2980942 1.3678305 1.4095555 1.4343601 1.5085215 1.5944921 1.6810449 1.7113858 1.7344829 1.8052880 1.8312499 1.8645480 1.8744820 1.9485759 1.9813602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.76000 0.44000 2254 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849752 -3.3834351 -3.3815760 -3.3800510 -3.3765533 -3.3758212 -2.0033019 -2.0032459 -2.0032133 -2.0031535 -2.0031404 -2.0030644 -2.0023149 -2.0022553 -2.0021982 -2.0021126 -1.4578698 -0.4008786 -0.3904449 -0.3645334 -0.2564504 -0.1960153 0.2391880 0.2696840 0.3085428 0.3151689 0.3232648 0.3679694 0.3739386 0.4462512 0.4608344 0.4754843 0.4772876 0.4840819 0.5731751 0.5890984 0.6483854 0.6611377 0.7564501 0.8301847 0.8598982 0.8948430 0.9687097 0.9810970 1.0044493 1.0508982 1.0806530 1.1027204 1.1324725 1.1684046 1.1923812 1.1985100 1.2261931 1.2558512 1.2659392 1.2863822 1.2984726 1.3661668 1.4179914 1.4301382 1.5090388 1.6012585 1.6764239 1.7090269 1.7514905 1.7958165 1.8131720 1.8603465 1.8793127 1.9361811 1.9697538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 0.44000 2255 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850829 -3.3834244 -3.3815858 -3.3799437 -3.3765633 -3.3758109 -2.0032861 -2.0032404 -2.0032000 -2.0031494 -2.0031416 -2.0030621 -2.0022959 -2.0022654 -2.0021766 -2.0021161 -1.4579563 -0.3974985 -0.3900110 -0.3681421 -0.2577620 -0.1951790 0.2384717 0.2720557 0.3070690 0.3157941 0.3231079 0.3694466 0.3727329 0.4484196 0.4597326 0.4771067 0.4778467 0.4852425 0.5679361 0.5950121 0.6409135 0.6619881 0.7584365 0.8200168 0.8685191 0.9041935 0.9682466 0.9798899 1.0075276 1.0449623 1.0785265 1.0992825 1.1453415 1.1608461 1.1944004 1.1997191 1.2152081 1.2539675 1.2667590 1.2869991 1.2995140 1.3608105 1.4138029 1.4470984 1.5058680 1.6082204 1.6720127 1.7002174 1.7650625 1.7826012 1.8095454 1.8615726 1.8860077 1.9267336 1.9533098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.44000 2256 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851488 -3.3834176 -3.3815920 -3.3798795 -3.3765697 -3.3758048 -2.0032936 -2.0032402 -2.0031917 -2.0031720 -2.0031480 -2.0030630 -2.0022924 -2.0022820 -2.0021762 -2.0021272 -1.4580089 -0.3959353 -0.3882454 -0.3713527 -0.2585657 -0.1946570 0.2380039 0.2735100 0.3061055 0.3162899 0.3230553 0.3693706 0.3729679 0.4505443 0.4583666 0.4780966 0.4781763 0.4857691 0.5646691 0.6007346 0.6336641 0.6630204 0.7601325 0.8131959 0.8741784 0.9165682 0.9539871 0.9798217 1.0187519 1.0419957 1.0782739 1.0905448 1.1530613 1.1643699 1.1921232 1.1977075 1.2087399 1.2525465 1.2670452 1.2871914 1.3002181 1.3562974 1.4093235 1.4671756 1.4983725 1.6147317 1.6682256 1.6904446 1.7691030 1.7734024 1.8141285 1.8701509 1.8903717 1.9207977 1.9349378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1232.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.44000 2257 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851716 -3.3834155 -3.3815938 -3.3798575 -3.3765718 -3.3758031 -2.0033005 -2.0032412 -2.0031913 -2.0031764 -2.0031483 -2.0030522 -2.0022950 -2.0022850 -2.0021789 -2.0021272 -1.4580266 -0.3956056 -0.3870742 -0.3728151 -0.2588362 -0.1944793 0.2378421 0.2739978 0.3057703 0.3164738 0.3230489 0.3691411 0.3732498 0.4516076 0.4575781 0.4782758 0.4784482 0.4859031 0.5635580 0.6035102 0.6303060 0.6634269 0.7608283 0.8107590 0.8761008 0.9264610 0.9426163 0.9803302 1.0232017 1.0421159 1.0805257 1.0834666 1.1522055 1.1762754 1.1829362 1.1976771 1.2072782 1.2519967 1.2671886 1.2872045 1.3006365 1.3545951 1.4077251 1.4813547 1.4889302 1.6176300 1.6663537 1.6861963 1.7699131 1.7701513 1.8163368 1.8778220 1.8917401 1.9176339 1.9258512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 842.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.08000 0.46000 2258 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835752 -3.3829665 -3.3820702 -3.3814648 -3.3762464 -3.3761155 -2.0033255 -2.0032855 -2.0031927 -2.0031618 -2.0030431 -2.0030345 -2.0022936 -2.0022823 -2.0021624 -2.0020852 -1.4556750 -0.4338051 -0.3744213 -0.3545826 -0.2320921 -0.2062532 0.2163005 0.2475018 0.3265654 0.3304282 0.3336654 0.3418378 0.4120973 0.4240024 0.4466652 0.4485327 0.4519269 0.4630353 0.5832705 0.6039126 0.6320764 0.6505036 0.7415908 0.8474070 0.8717046 0.8934368 0.9575872 0.9686628 1.0068587 1.0716929 1.1135299 1.1433994 1.1536225 1.1786973 1.1909311 1.2205152 1.2214741 1.2343779 1.2908638 1.3032816 1.3228963 1.3972903 1.4167593 1.5142996 1.5484956 1.5969075 1.6299392 1.6596129 1.7198614 1.7523984 1.8189876 1.8855558 1.9190684 1.9761945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.10000 0.46000 2259 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836102 -3.3833100 -3.3817308 -3.3814328 -3.3762126 -3.3761481 -2.0033256 -2.0032979 -2.0031943 -2.0031535 -2.0030302 -2.0030234 -2.0022917 -2.0022897 -2.0021597 -2.0020794 -1.4554655 -0.4336028 -0.3735925 -0.3565640 -0.2306216 -0.2062759 0.2157991 0.2439363 0.3272697 0.3318399 0.3344068 0.3428457 0.4134234 0.4189973 0.4472303 0.4493481 0.4506082 0.4623196 0.5787915 0.6013863 0.6319721 0.6396515 0.7442096 0.8606681 0.8738466 0.8848178 0.9489284 0.9783414 1.0197397 1.0842473 1.1079708 1.1438142 1.1619267 1.1764575 1.1888100 1.2188065 1.2202184 1.2304412 1.2891913 1.3035360 1.3268985 1.4053077 1.4189226 1.5302297 1.5575515 1.5977291 1.6308755 1.6528280 1.7085255 1.7522220 1.8098328 1.8784390 1.9091342 1.9893484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.12000 0.46000 2260 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836437 -3.3836432 -3.3814025 -3.3814021 -3.3761802 -3.3761796 -2.0033325 -2.0033105 -2.0031957 -2.0031415 -2.0030209 -2.0030065 -2.0022921 -2.0022885 -2.0021506 -2.0020875 -1.4552661 -0.4327633 -0.3730316 -0.3589808 -0.2293363 -0.2061316 0.2162068 0.2401669 0.3266488 0.3322582 0.3360912 0.3446545 0.4129233 0.4152003 0.4458385 0.4509663 0.4516204 0.4622466 0.5723358 0.5993096 0.6293874 0.6312031 0.7480937 0.8712840 0.8737861 0.8823238 0.9407250 0.9903986 1.0310707 1.0899375 1.1080416 1.1446978 1.1688488 1.1724749 1.1874481 1.2129428 1.2196150 1.2330615 1.2871615 1.3039767 1.3336900 1.3973513 1.4373733 1.5342350 1.5621077 1.6091247 1.6122930 1.6658455 1.6975033 1.7604596 1.7995685 1.8737409 1.9022003 1.9958538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.14000 0.46000 2261 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839605 -3.3836755 -3.3813731 -3.3810902 -3.3762099 -3.3761487 -2.0033342 -2.0033109 -2.0031945 -2.0031318 -2.0030141 -2.0030032 -2.0022908 -2.0022862 -2.0021522 -2.0020844 -1.4550795 -0.4313078 -0.3727214 -0.3618062 -0.2282957 -0.2057794 0.2173421 0.2365249 0.3253340 0.3315420 0.3383841 0.3468907 0.4093607 0.4142830 0.4432908 0.4523185 0.4548675 0.4627040 0.5654235 0.5950136 0.6219653 0.6295128 0.7529488 0.8650079 0.8785312 0.8913537 0.9372894 1.0034599 1.0363586 1.0874332 1.1171640 1.1446139 1.1598299 1.1779386 1.1934678 1.2089778 1.2188221 1.2380164 1.2853480 1.3049638 1.3427166 1.3865179 1.4566366 1.5290875 1.5522326 1.6040164 1.6346391 1.6575747 1.7111472 1.7671662 1.7896655 1.8718003 1.8985930 1.9959034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.16000 0.46000 2262 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842568 -3.3837056 -3.3813460 -3.3807990 -3.3762380 -3.3761197 -2.0033375 -2.0033098 -2.0031924 -2.0031362 -2.0030072 -2.0029990 -2.0022999 -2.0022792 -2.0021494 -2.0020856 -1.4549081 -0.4292683 -0.3726296 -0.3650104 -0.2275690 -0.2051710 0.2188478 0.2334153 0.3236564 0.3302918 0.3406113 0.3491967 0.4055907 0.4138141 0.4406343 0.4536190 0.4584232 0.4637535 0.5589224 0.5876546 0.6179394 0.6269797 0.7585893 0.8573372 0.8828222 0.8999145 0.9405434 1.0159323 1.0333931 1.0883834 1.1204177 1.1479125 1.1509971 1.1853866 1.2027116 1.2056951 1.2175897 1.2439092 1.2838181 1.3063407 1.3514970 1.3759358 1.4736068 1.5152151 1.5369800 1.6099364 1.6353454 1.6729830 1.7311985 1.7674281 1.7855367 1.8721619 1.8978638 1.9912112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.18000 0.46000 2263 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845276 -3.3837328 -3.3813217 -3.3805341 -3.3762637 -3.3760934 -2.0033383 -2.0033128 -2.0031942 -2.0031433 -2.0030079 -2.0029981 -2.0023120 -2.0022871 -2.0021476 -2.0020899 -1.4547541 -0.4266886 -0.3727173 -0.3685530 -0.2271947 -0.2042913 0.2200562 0.2314547 0.3216670 0.3290387 0.3424206 0.3513744 0.4021990 0.4135172 0.4380618 0.4549582 0.4609041 0.4658829 0.5533319 0.5790397 0.6153919 0.6238083 0.7649572 0.8519699 0.8834449 0.9082985 0.9487148 1.0208266 1.0299573 1.0904962 1.1189917 1.1455558 1.1579453 1.1924637 1.2022649 1.2096017 1.2197763 1.2495975 1.2825997 1.3075938 1.3484229 1.3769813 1.4837811 1.4999129 1.5213240 1.6201543 1.6278779 1.7039944 1.7432363 1.7688517 1.7880553 1.8735037 1.8986368 1.9818845 1.9867186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 659.321 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.20000 0.46000 2264 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837573 -3.3813002 -3.3802987 -3.3762869 -3.3760710 -2.0033413 -2.0033223 -2.0031947 -2.0031649 -2.0030180 -2.0029798 -2.0023040 -2.0022927 -2.0021754 -2.0020817 -1.4546192 -0.4236262 -0.3730840 -0.3722388 -0.2271512 -0.2031881 0.2201345 0.2313319 0.3193850 0.3282110 0.3435884 0.3533525 0.3992337 0.4135393 0.4356162 0.4562879 0.4619631 0.4688500 0.5489837 0.5710128 0.6119707 0.6208368 0.7720711 0.8494095 0.8816654 0.9164596 0.9574046 1.0148405 1.0301311 1.0944171 1.1219215 1.1430245 1.1681579 1.1959955 1.2011237 1.2087598 1.2294076 1.2545306 1.2822920 1.3083374 1.3342478 1.3883367 1.4713665 1.5033017 1.5057036 1.6170778 1.6421060 1.7244046 1.7509197 1.7795314 1.7958835 1.8736193 1.8987107 1.9583399 1.9680878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.22000 0.46000 2265 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849766 -3.3837781 -3.3812812 -3.3800967 -3.3763065 -3.3760512 -2.0033582 -2.0033207 -2.0031966 -2.0031689 -2.0030202 -2.0029805 -2.0023076 -2.0022949 -2.0021722 -2.0020842 -1.4545048 -0.4201545 -0.3765913 -0.3730950 -0.2273578 -0.2019681 0.2191614 0.2327570 0.3169667 0.3280351 0.3439822 0.3550995 0.3967111 0.4139813 0.4332964 0.4575624 0.4623097 0.4715467 0.5460066 0.5646823 0.6064278 0.6188377 0.7799162 0.8494582 0.8793033 0.9227132 0.9622267 1.0081315 1.0286724 1.1036989 1.1284789 1.1418138 1.1757639 1.1918657 1.2062524 1.2072073 1.2383822 1.2593263 1.2837034 1.3062593 1.3222567 1.3974948 1.4543589 1.4914287 1.5110613 1.6182214 1.6580565 1.7239878 1.7747545 1.7842055 1.8128288 1.8694544 1.8959391 1.9344264 1.9528491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.24000 0.46000 2266 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851458 -3.3837955 -3.3812656 -3.3799318 -3.3763230 -3.3760345 -2.0033684 -2.0033216 -2.0031992 -2.0031711 -2.0030273 -2.0029799 -2.0023244 -2.0023129 -2.0021782 -2.0020928 -1.4544120 -0.4163749 -0.3808379 -0.3733873 -0.2277024 -0.2007710 0.2179169 0.2347080 0.3146700 0.3285531 0.3435896 0.3565739 0.3946467 0.4148701 0.4310548 0.4586978 0.4622921 0.4734491 0.5441595 0.5608824 0.5992183 0.6175373 0.7883060 0.8511417 0.8775738 0.9254718 0.9625705 0.9961839 1.0372974 1.1141516 1.1367083 1.1424208 1.1769776 1.1870566 1.2061404 1.2130175 1.2409710 1.2659229 1.2844941 1.2997566 1.3208102 1.3973103 1.4399539 1.4839302 1.5163978 1.6261522 1.6685015 1.7254156 1.7846042 1.7918487 1.8319543 1.8609092 1.8916217 1.9203277 1.9432043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.26000 0.46000 2267 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852755 -3.3838085 -3.3812538 -3.3798052 -3.3763355 -3.3760213 -2.0033675 -2.0033306 -2.0031922 -2.0031734 -2.0030354 -2.0029839 -2.0023400 -2.0022986 -2.0021708 -2.0021023 -1.4543416 -0.4124456 -0.3851138 -0.3736377 -0.2280722 -0.1997354 0.2168546 0.2365000 0.3127427 0.3296759 0.3425270 0.3577258 0.3930711 0.4161614 0.4288695 0.4596319 0.4620756 0.4745370 0.5428539 0.5602907 0.5911582 0.6165993 0.7967292 0.8526908 0.8775356 0.9245815 0.9617127 0.9821634 1.0541003 1.1209349 1.1408580 1.1499774 1.1711935 1.1832124 1.2071113 1.2188674 1.2370283 1.2700852 1.2823667 1.3029520 1.3245324 1.3875864 1.4257267 1.4857687 1.5195008 1.6401001 1.6718192 1.7332769 1.7787471 1.7928708 1.8447344 1.8553705 1.8925139 1.9173259 1.9439889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1080.809 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.66000 0.28000 0.46000 2268 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853627 -3.3838170 -3.3812458 -3.3797192 -3.3763441 -3.3760127 -2.0033481 -2.0033288 -2.0031930 -2.0031734 -2.0030303 -2.0029521 -2.0023371 -2.0022961 -2.0021873 -2.0020992 -1.4542944 -0.4086853 -0.3891002 -0.3738229 -0.2283730 -0.1989766 0.2161255 0.2378046 0.3113686 0.3311528 0.3410751 0.3585167 0.3919980 0.4176830 0.4268133 0.4603053 0.4618166 0.4750156 0.5417786 0.5629171 0.5829175 0.6159556 0.8041378 0.8526651 0.8794669 0.9221680 0.9599714 0.9714464 1.0740073 1.1225959 1.1416375 1.1525748 1.1716169 1.1804446 1.2053184 1.2237794 1.2318578 1.2665697 1.2851766 1.3120972 1.3302562 1.3748225 1.4116911 1.4917466 1.5208760 1.6565291 1.6746384 1.7365143 1.7654901 1.7944804 1.8372811 1.8566304 1.9040772 1.9198307 1.9579358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.46000 2269 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854064 -3.3838216 -3.3812416 -3.3796769 -3.3763479 -3.3760082 -2.0033581 -2.0033280 -2.0031872 -2.0031685 -2.0030161 -2.0029504 -2.0023461 -2.0023096 -2.0021825 -2.0020937 -1.4542707 -0.4059449 -0.3919521 -0.3739211 -0.2285399 -0.1985763 0.2157607 0.2384808 0.3106575 0.3323951 0.3398430 0.3589158 0.3914522 0.4189554 0.4252961 0.4606637 0.4616360 0.4751664 0.5411364 0.5679474 0.5751921 0.6156232 0.8087695 0.8517587 0.8815553 0.9206144 0.9562104 0.9678174 1.0923611 1.1174586 1.1392765 1.1499334 1.1761605 1.1848787 1.1981702 1.2253491 1.2307659 1.2632881 1.2876736 1.3204317 1.3351006 1.3650985 1.4019431 1.4961515 1.5211957 1.6631189 1.6906163 1.7180691 1.7655746 1.7980941 1.8265496 1.8562464 1.9160783 1.9209025 1.9792780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.46000 2270 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834759 -3.3833939 -3.3816341 -3.3815522 -3.3763834 -3.3759852 -2.0033351 -2.0032949 -2.0032015 -2.0031622 -2.0030998 -2.0030254 -2.0022931 -2.0022720 -2.0021879 -2.0021023 -1.4565491 -0.4281977 -0.3800860 -0.3515475 -0.2396195 -0.2043770 0.2274793 0.2550049 0.3193297 0.3216750 0.3303461 0.3465555 0.3981701 0.4399129 0.4519816 0.4540910 0.4576804 0.4710230 0.5799299 0.6165161 0.6360125 0.6737710 0.7441720 0.8185629 0.8871769 0.8971414 0.9371826 0.9489336 0.9889589 1.0916569 1.0976033 1.1200832 1.1692913 1.1722295 1.1762045 1.2158586 1.2221531 1.2485801 1.2929588 1.2938761 1.3222824 1.3700668 1.4361809 1.4489929 1.5150607 1.5576865 1.6309547 1.6890776 1.7636122 1.7943040 1.8863218 1.8878805 1.9187063 1.9703232 1.9913172 1.9962293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.46000 2271 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837538 -3.3833989 -3.3816264 -3.3812740 -3.3764139 -3.3759552 -2.0033324 -2.0032832 -2.0031992 -2.0031661 -2.0031201 -2.0030356 -2.0023126 -2.0022668 -2.0021972 -2.0021037 -1.4567584 -0.4252785 -0.3818558 -0.3521519 -0.2419194 -0.2033669 0.2317104 0.2552246 0.3179271 0.3195777 0.3288616 0.3493295 0.3939977 0.4401691 0.4564820 0.4573712 0.4593313 0.4731936 0.5783181 0.6128578 0.6398333 0.6736362 0.7461227 0.8214518 0.8878379 0.8947278 0.9266258 0.9474196 0.9969490 1.0873762 1.1121893 1.1166185 1.1540340 1.1647207 1.1802240 1.2125592 1.2294921 1.2511399 1.2906895 1.2929456 1.3252187 1.3518799 1.4430593 1.4518262 1.4941578 1.5623646 1.6373968 1.6863433 1.7704716 1.8021232 1.8718247 1.8987394 1.9301785 1.9663892 1.9832730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.66000 0.46000 2272 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840453 -3.3833714 -3.3816509 -3.3809817 -3.3764429 -3.3759273 -2.0033329 -2.0032760 -2.0032080 -2.0031509 -2.0031157 -2.0030397 -2.0023148 -2.0022741 -2.0021959 -2.0021219 -1.4569564 -0.4218298 -0.3836338 -0.3533506 -0.2443116 -0.2021718 0.2356342 0.2556273 0.3166954 0.3174016 0.3275609 0.3524805 0.3899395 0.4401646 0.4585359 0.4609317 0.4633274 0.4751317 0.5773869 0.6071188 0.6428936 0.6723883 0.7482057 0.8265278 0.8798261 0.8997566 0.9146932 0.9534452 1.0076230 1.0811497 1.1060010 1.1320571 1.1383956 1.1571103 1.1856452 1.2087856 1.2374657 1.2540978 1.2883472 1.2914887 1.3243042 1.3390086 1.4374869 1.4655317 1.4750856 1.5684697 1.6478370 1.6864457 1.7637516 1.8152943 1.8582458 1.8966764 1.9465457 1.9558759 1.9858614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.46000 2273 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843135 -3.3833451 -3.3816755 -3.3807143 -3.3764694 -3.3759018 -2.0033315 -2.0032694 -2.0032097 -2.0031532 -2.0031259 -2.0030472 -2.0023133 -2.0022676 -2.0021926 -2.0021269 -1.4571394 -0.4179169 -0.3853449 -0.3551548 -0.2467056 -0.2008582 0.2384552 0.2570379 0.3148684 0.3158312 0.3265513 0.3558616 0.3860901 0.4403370 0.4593094 0.4643347 0.4680608 0.4768569 0.5774152 0.5998567 0.6451621 0.6701295 0.7503117 0.8327509 0.8730272 0.8904196 0.9213659 0.9605815 1.0187721 1.0750621 1.0996191 1.1146017 1.1460992 1.1586126 1.1901699 1.2038084 1.2445734 1.2569278 1.2852913 1.2876568 1.3102348 1.3458593 1.4288773 1.4574265 1.4783412 1.5749512 1.6634271 1.6877884 1.7525602 1.8247843 1.8484790 1.8908756 1.9254980 1.9667349 1.9921533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.70000 0.46000 2274 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845514 -3.3833208 -3.3816968 -3.3804773 -3.3764930 -3.3758790 -2.0033199 -2.0032593 -2.0032099 -2.0031543 -2.0031316 -2.0030429 -2.0023147 -2.0022794 -2.0021971 -2.0021268 -1.4573037 -0.4136271 -0.3869125 -0.3575538 -0.2489956 -0.1995099 0.2397158 0.2598781 0.3121296 0.3153149 0.3257904 0.3592919 0.3825327 0.4408821 0.4596750 0.4675311 0.4720041 0.4785394 0.5785987 0.5917792 0.6469809 0.6665194 0.7523845 0.8398241 0.8630869 0.8836933 0.9354363 0.9676578 1.0260250 1.0691656 1.0926997 1.1023030 1.1402154 1.1726269 1.1935939 1.1984811 1.2505428 1.2587814 1.2735349 1.2858161 1.3023437 1.3586823 1.4194670 1.4425191 1.4878946 1.5817940 1.6836796 1.6889908 1.7415906 1.8237861 1.8480642 1.8835916 1.8963782 1.9650120 1.9867302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1127.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.72000 0.46000 2275 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847562 -3.3833005 -3.3817153 -3.3802736 -3.3765134 -3.3758595 -2.0033156 -2.0032566 -2.0032057 -2.0031551 -2.0031297 -2.0030628 -2.0023114 -2.0022694 -2.0021962 -2.0021260 -1.4574462 -0.4090827 -0.3882540 -0.3605074 -0.2510761 -0.1982168 0.2398082 0.2636423 0.3092608 0.3152879 0.3251585 0.3625520 0.3793689 0.4419048 0.4596615 0.4703998 0.4746009 0.4803948 0.5808713 0.5838916 0.6482361 0.6616519 0.7545826 0.8439216 0.8537120 0.8843444 0.9516218 0.9743890 1.0225484 1.0648258 1.0849166 1.1014642 1.1349793 1.1806688 1.1925962 1.1984783 1.2529910 1.2550398 1.2636888 1.2853746 1.3001128 1.3706923 1.4139928 1.4295696 1.4947573 1.5889144 1.6857816 1.7081085 1.7339247 1.8152761 1.8473057 1.8710475 1.8787227 1.9498590 1.9864688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.46000 2276 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849234 -3.3832833 -3.3817306 -3.3801064 -3.3765300 -3.3758432 -2.0033090 -2.0032515 -2.0032075 -2.0031529 -2.0031285 -2.0030646 -2.0023155 -2.0022756 -2.0022044 -2.0021243 -1.4575639 -0.4044759 -0.3892609 -0.3639273 -0.2528521 -0.1970649 0.2393900 0.2675064 0.3064853 0.3157260 0.3245756 0.3653954 0.3767115 0.4434600 0.4592054 0.4728399 0.4759484 0.4822215 0.5762270 0.5849874 0.6471617 0.6575378 0.7571511 0.8329142 0.8603437 0.8891158 0.9668099 0.9816300 1.0095362 1.0617199 1.0783543 1.1071528 1.1333877 1.1760456 1.1961985 1.2009071 1.2385528 1.2569389 1.2634697 1.2851808 1.2998915 1.3736284 1.4146513 1.4249166 1.4988982 1.5964793 1.6810571 1.7200172 1.7404992 1.8036746 1.8287828 1.8661778 1.8792563 1.9345646 1.9825198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 807.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.76000 0.46000 2277 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850518 -3.3832704 -3.3817423 -3.3799785 -3.3765425 -3.3758309 -2.0032972 -2.0032476 -2.0032038 -2.0031546 -2.0031323 -2.0030509 -2.0022938 -2.0022690 -2.0021968 -2.0021191 -1.4576544 -0.4001706 -0.3897364 -0.3676372 -0.2542472 -0.1961299 0.2388790 0.2708630 0.3040378 0.3165114 0.3239908 0.3675390 0.3747533 0.4455012 0.4582473 0.4747585 0.4765934 0.4835486 0.5703913 0.5897588 0.6415018 0.6569809 0.7601431 0.8208617 0.8689746 0.8973893 0.9744699 0.9842414 1.0039611 1.0579236 1.0737738 1.1072891 1.1408893 1.1684699 1.1997058 1.2023722 1.2254101 1.2571435 1.2642014 1.2854962 1.3008433 1.3686378 1.4071077 1.4411934 1.5000604 1.6045450 1.6754250 1.7146471 1.7593257 1.7880709 1.8170397 1.8649429 1.8866009 1.9225621 1.9705958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.46000 2278 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851391 -3.3832621 -3.3817508 -3.3798926 -3.3765513 -3.3758222 -2.0033109 -2.0032459 -2.0032062 -2.0031709 -2.0031472 -2.0030563 -2.0022996 -2.0022704 -2.0021877 -2.0021222 -1.4577158 -0.3969146 -0.3892966 -0.3712625 -0.2552063 -0.1954720 0.2384748 0.2733245 0.3021712 0.3174072 0.3234263 0.3687011 0.3737137 0.4478303 0.4568102 0.4760772 0.4768892 0.4842540 0.5663393 0.5950031 0.6342895 0.6578623 0.7632200 0.8112592 0.8753434 0.9092917 0.9642998 0.9819653 1.0184432 1.0532588 1.0719113 1.0985625 1.1547427 1.1640044 1.1989894 1.2019177 1.2159429 1.2564216 1.2646807 1.2852917 1.3020794 1.3625929 1.4010042 1.4607193 1.4975517 1.6127922 1.6701501 1.7047415 1.7694903 1.7755014 1.8174798 1.8690823 1.8929921 1.9151358 1.9517591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.46000 2279 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851832 -3.3832577 -3.3817546 -3.3798493 -3.3765549 -3.3758182 -2.0033025 -2.0032441 -2.0031929 -2.0031671 -2.0031470 -2.0030475 -2.0022964 -2.0022886 -2.0021775 -2.0021257 -1.4577468 -0.3954531 -0.3881056 -0.3738830 -0.2556942 -0.1951322 0.2382585 0.2746317 0.3011456 0.3180453 0.3230315 0.3690013 0.3734682 0.4498385 0.4553084 0.4767537 0.4770135 0.4845137 0.5642867 0.5990495 0.6290015 0.6585332 0.7654138 0.8056869 0.8785389 0.9229492 0.9478988 0.9830808 1.0325604 1.0482991 1.0733254 1.0878521 1.1591233 1.1727448 1.1898579 1.2027829 1.2124981 1.2560462 1.2650100 1.2850208 1.3030296 1.3589302 1.3978782 1.4776410 1.4907229 1.6194171 1.6661962 1.6964249 1.7702853 1.7715249 1.8211919 1.8790301 1.8926171 1.9162176 1.9328605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.08000 0.48000 2280 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834281 -3.3831234 -3.3819148 -3.3816116 -3.3762138 -3.3761479 -2.0033245 -2.0032936 -2.0031967 -2.0031618 -2.0030355 -2.0030300 -2.0022939 -2.0022899 -2.0021628 -2.0020807 -1.4556165 -0.4344678 -0.3739904 -0.3544746 -0.2318882 -0.2060221 0.2152373 0.2466006 0.3281174 0.3319865 0.3334069 0.3406685 0.4154325 0.4213990 0.4458669 0.4473138 0.4514884 0.4624661 0.5863774 0.6014105 0.6322366 0.6494874 0.7403631 0.8498370 0.8667799 0.8938128 0.9595008 0.9677261 1.0091117 1.0808041 1.1056801 1.1445741 1.1601812 1.1794878 1.1889482 1.2192287 1.2234598 1.2303587 1.2908148 1.3035418 1.3207728 1.3977664 1.4149797 1.5315207 1.5572128 1.5956543 1.6278882 1.6485918 1.7086849 1.7441393 1.8170439 1.8906283 1.9168222 1.9828286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.10000 0.48000 2281 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834621 -3.3834615 -3.3815806 -3.3815801 -3.3761808 -3.3761802 -2.0033368 -2.0033046 -2.0031982 -2.0031567 -2.0030284 -2.0030220 -2.0022938 -2.0022921 -2.0021572 -2.0020780 -1.4554459 -0.4338140 -0.3734739 -0.3565237 -0.2306992 -0.2060161 0.2155753 0.2433836 0.3277442 0.3326186 0.3343720 0.3422900 0.4155998 0.4169958 0.4470489 0.4493001 0.4500103 0.4622491 0.5800900 0.6002901 0.6324297 0.6387830 0.7435896 0.8649464 0.8684922 0.8846726 0.9492899 0.9782665 1.0210878 1.0890691 1.1035975 1.1462353 1.1661330 1.1791442 1.1837962 1.2187243 1.2197039 1.2278574 1.2888290 1.3034204 1.3263145 1.4048895 1.4196368 1.5345103 1.5650200 1.6035605 1.6102215 1.6617185 1.6987131 1.7516717 1.8087992 1.8819857 1.9079535 1.9906714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.12000 0.48000 2282 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837878 -3.3834948 -3.3815501 -3.3812589 -3.3762113 -3.3761486 -2.0033326 -2.0033095 -2.0031976 -2.0031409 -2.0030237 -2.0030162 -2.0022929 -2.0022872 -2.0021554 -2.0020883 -1.4552855 -0.4325278 -0.3732141 -0.3590233 -0.2297155 -0.2058132 0.2167064 0.2401088 0.3262292 0.3319774 0.3365351 0.3444790 0.4114401 0.4164881 0.4458858 0.4505197 0.4527040 0.4625700 0.5728893 0.5985688 0.6273461 0.6336806 0.7478037 0.8703488 0.8744072 0.8825383 0.9408885 0.9905407 1.0289218 1.0852049 1.1135303 1.1464466 1.1677783 1.1767971 1.1855687 1.2120461 1.2194022 1.2328323 1.2868122 1.3039574 1.3341532 1.3964752 1.4381836 1.5290252 1.5541319 1.6004603 1.6321313 1.6537688 1.7105147 1.7618261 1.7981962 1.8765810 1.9022154 1.9922651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1361.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.14000 0.48000 2283 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840946 -3.3835257 -3.3815215 -3.3809566 -3.3762404 -3.3761184 -2.0033357 -2.0033065 -2.0031941 -2.0031290 -2.0030178 -2.0030115 -2.0023001 -2.0022815 -2.0021543 -2.0020900 -1.4551373 -0.4306366 -0.3731807 -0.3619475 -0.2290170 -0.2053499 0.2183278 0.2371660 0.3243423 0.3305234 0.3389463 0.3468275 0.4072292 0.4161053 0.4435585 0.4521311 0.4566989 0.4633023 0.5660121 0.5938829 0.6211458 0.6319518 0.7527724 0.8637502 0.8772647 0.8954929 0.9368095 1.0030027 1.0295890 1.0835397 1.1193831 1.1471414 1.1617049 1.1806611 1.1943336 1.2072334 1.2184936 1.2393381 1.2850183 1.3049843 1.3434018 1.3859691 1.4557282 1.5137823 1.5388816 1.6062868 1.6330382 1.6695508 1.7295681 1.7708026 1.7875739 1.8741733 1.8999467 1.9899573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.16000 0.48000 2284 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843783 -3.3835540 -3.3814954 -3.3806779 -3.3762675 -3.3760907 -2.0033368 -2.0033070 -2.0031918 -2.0031371 -2.0030124 -2.0029965 -2.0023114 -2.0022857 -2.0021495 -2.0020916 -1.4550031 -0.4281795 -0.3733316 -0.3652640 -0.2286618 -0.2045872 0.2199129 0.2350756 0.3221377 0.3289722 0.3410296 0.3491313 0.4034264 0.4157575 0.4411414 0.4538781 0.4603197 0.4646496 0.5599967 0.5863257 0.6179715 0.6294410 0.7583987 0.8566783 0.8804206 0.9063859 0.9389418 1.0110666 1.0270130 1.0852429 1.1155685 1.1552265 1.1573414 1.1864175 1.2029744 1.2042899 1.2179893 1.2460595 1.2835389 1.3062201 1.3499275 1.3776350 1.4700238 1.4938030 1.5234428 1.6152910 1.6259443 1.7020612 1.7430348 1.7775391 1.7832470 1.8735213 1.9006794 1.9845319 1.9994142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.18000 0.48000 2285 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846346 -3.3835798 -3.3814725 -3.3804266 -3.3762917 -3.3760662 -2.0033294 -2.0033177 -2.0031940 -2.0031465 -2.0030209 -2.0029954 -2.0023055 -2.0022850 -2.0021509 -2.0020878 -1.4548844 -0.4252085 -0.3736229 -0.3689259 -0.2286499 -0.2035486 0.2207336 0.2344647 0.3195588 0.3278274 0.3425183 0.3513092 0.4000583 0.4156655 0.4387952 0.4556251 0.4623153 0.4672118 0.5551817 0.5780580 0.6158578 0.6262132 0.7646954 0.8519466 0.8812829 0.9142985 0.9461576 1.0090923 1.0276480 1.0871719 1.1144089 1.1545710 1.1657531 1.1923249 1.1985199 1.2087472 1.2232232 1.2521567 1.2825503 1.3071400 1.3434171 1.3815918 1.4681241 1.4867930 1.5068870 1.6117457 1.6406393 1.7268787 1.7496276 1.7845052 1.7910540 1.8727710 1.9023022 1.9699357 1.9773509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.20000 0.48000 2286 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3836021 -3.3814518 -3.3802073 -3.3763130 -3.3760444 -2.0033362 -2.0033120 -2.0031915 -2.0031502 -2.0030214 -2.0029792 -2.0022931 -2.0022901 -2.0021464 -2.0020820 -1.4547823 -0.4217908 -0.3741128 -0.3727670 -0.2289148 -0.2023264 0.2204561 0.2354833 0.3167320 0.3273578 0.3432538 0.3533197 0.3971300 0.4159620 0.4365418 0.4573119 0.4630353 0.4701606 0.5517575 0.5707832 0.6126523 0.6231903 0.7717164 0.8498542 0.8801119 0.9203469 0.9527850 1.0067032 1.0233956 1.0933200 1.1195228 1.1530458 1.1741231 1.1917876 1.2005992 1.2074391 1.2334925 1.2570581 1.2830142 1.3072724 1.3294334 1.3914706 1.4508214 1.4905284 1.4951828 1.6116858 1.6592573 1.7253136 1.7736942 1.7872764 1.8092698 1.8694887 1.9018780 1.9437468 1.9621814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.22000 0.48000 2287 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850487 -3.3836211 -3.3814344 -3.3800235 -3.3763314 -3.3760273 -2.0033618 -2.0033112 -2.0032000 -2.0031701 -2.0030297 -2.0029837 -2.0023178 -2.0023063 -2.0021760 -2.0020928 -1.4546977 -0.4180156 -0.3772551 -0.3742074 -0.2293473 -0.2010580 0.2195525 0.2374224 0.3139326 0.3276155 0.3431896 0.3550926 0.3946650 0.4167094 0.4343437 0.4588411 0.4632172 0.4724757 0.5496379 0.5655545 0.6072015 0.6212623 0.7794327 0.8497515 0.8783085 0.9242123 0.9546289 1.0012419 1.0240424 1.1030543 1.1283588 1.1523643 1.1775636 1.1856888 1.2056256 1.2077393 1.2413178 1.2612014 1.2844437 1.3023845 1.3206024 1.3951758 1.4366014 1.4787062 1.5020464 1.6176007 1.6743519 1.7210740 1.7875568 1.7949047 1.8291832 1.8629993 1.8976267 1.9245078 1.9497712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.24000 0.48000 2288 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851979 -3.3836360 -3.3814207 -3.3798773 -3.3763460 -3.3760124 -2.0033688 -2.0033118 -2.0031942 -2.0031738 -2.0030375 -2.0029883 -2.0023217 -2.0023080 -2.0021816 -2.0021036 -1.4546312 -0.4140137 -0.3815448 -0.3745861 -0.2298272 -0.1998909 0.2185815 0.2394795 0.3114605 0.3285500 0.3423958 0.3565491 0.3927031 0.4179059 0.4321692 0.4601424 0.4631156 0.4739108 0.5482733 0.5632521 0.6000917 0.6201756 0.7876108 0.8500160 0.8775489 0.9250336 0.9540854 0.9871744 1.0388259 1.1112333 1.1405397 1.1525864 1.1732571 1.1805447 1.2059235 1.2145139 1.2423019 1.2662995 1.2837796 1.2991046 1.3204305 1.3876338 1.4247001 1.4768280 1.5069847 1.6297007 1.6799584 1.7259876 1.7866205 1.7949727 1.8451986 1.8596223 1.8965453 1.9170419 1.9451046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.26000 0.48000 2289 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853067 -3.3836473 -3.3814107 -3.3797712 -3.3763573 -3.3760012 -2.0033636 -2.0033209 -2.0031966 -2.0031780 -2.0030422 -2.0029856 -2.0023371 -2.0023023 -2.0021891 -2.0021074 -1.4545834 -0.4100134 -0.3857621 -0.3748666 -0.2302494 -0.1989563 0.2178123 0.2411666 0.3095433 0.3299978 0.3410459 0.3576232 0.3912688 0.4194598 0.4300115 0.4611558 0.4628688 0.4746039 0.5470665 0.5642645 0.5923405 0.6195038 0.7956085 0.8487738 0.8790603 0.9236259 0.9538546 0.9729282 1.0587100 1.1158297 1.1505979 1.1521993 1.1681706 1.1763228 1.2056117 1.2202699 1.2374403 1.2678940 1.2817390 1.3060541 1.3235778 1.3745075 1.4114103 1.4827146 1.5100844 1.6468105 1.6788398 1.7346755 1.7713608 1.7933225 1.8429119 1.8617430 1.9073296 1.9192818 1.9517572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.28000 0.48000 2290 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853718 -3.3836534 -3.3814043 -3.3797059 -3.3763628 -3.3759944 -2.0033421 -2.0033132 -2.0031841 -2.0031658 -2.0030355 -2.0029528 -2.0023319 -2.0022946 -2.0021874 -2.0020960 -1.4545546 -0.4065475 -0.3893573 -0.3750442 -0.2305343 -0.1983539 0.2173398 0.2422440 0.3083391 0.3315819 0.3395296 0.3582814 0.3903986 0.4211157 0.4280428 0.4618544 0.4625943 0.4748572 0.5461144 0.5677200 0.5850390 0.6191172 0.8020651 0.8462025 0.8819060 0.9222249 0.9529553 0.9631926 1.0790960 1.1159014 1.1425206 1.1562434 1.1707509 1.1786430 1.2018431 1.2238907 1.2329508 1.2654633 1.2841153 1.3158336 1.3274216 1.3620754 1.3998791 1.4891720 1.5116370 1.6648243 1.6810531 1.7258758 1.7640750 1.7953024 1.8313919 1.8630720 1.9212421 1.9231846 1.9692673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.30000 0.48000 2291 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836558 -3.3814025 -3.3796854 -3.3763651 -3.3759925 -2.0033703 -2.0033142 -2.0031856 -2.0031694 -2.0030572 -2.0029568 -2.0023498 -2.0023110 -2.0022020 -2.0021070 -1.4545450 -0.4049698 -0.3909785 -0.3751053 -0.2306350 -0.1981464 0.2171806 0.2426109 0.3079275 0.3323970 0.3387359 0.3584992 0.3900995 0.4220135 0.4270426 0.4622157 0.4623591 0.4748987 0.5457546 0.5704686 0.5810424 0.6189852 0.8047059 0.8447681 0.8833472 0.9218312 0.9514265 0.9605671 1.0912611 1.1116705 1.1374347 1.1577959 1.1689773 1.1874429 1.1949495 1.2244671 1.2316316 1.2640683 1.2852563 1.3212477 1.3287548 1.3561451 1.3949641 1.4917159 1.5120399 1.6693169 1.7006540 1.7010842 1.7662088 1.7965401 1.8252196 1.8628137 1.9233235 1.9288719 1.9791894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.60000 0.48000 2292 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833306 -3.3832450 -3.3817847 -3.3816991 -3.3763511 -3.3760165 -2.0033313 -2.0032978 -2.0032015 -2.0031616 -2.0030817 -2.0030243 -2.0022937 -2.0022722 -2.0021815 -2.0021013 -1.4563499 -0.4305870 -0.3785870 -0.3512554 -0.2379600 -0.2045748 0.2234698 0.2537097 0.3209782 0.3247515 0.3317589 0.3438609 0.4023496 0.4391626 0.4475112 0.4510119 0.4564125 0.4692690 0.5843726 0.6180716 0.6298971 0.6749932 0.7404979 0.8164130 0.8790733 0.9047740 0.9378767 0.9586161 0.9847985 1.0884520 1.0927115 1.1313403 1.1750057 1.1785558 1.1814834 1.2172298 1.2184273 1.2456930 1.2940608 1.2958150 1.3217169 1.3791467 1.4243856 1.4543048 1.5356741 1.5498524 1.6232112 1.6923256 1.7429906 1.7918757 1.8641928 1.9051342 1.9231603 1.9716137 1.9908714 1.9958079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.48000 2293 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836159 -3.3832509 -3.3817767 -3.3814134 -3.3763830 -3.3759856 -2.0033315 -2.0032936 -2.0032031 -2.0031687 -2.0030941 -2.0030300 -2.0022945 -2.0022706 -2.0021852 -2.0021015 -1.4565309 -0.4280464 -0.3801938 -0.3518128 -0.2398215 -0.2037711 0.2274811 0.2538280 0.3194676 0.3223966 0.3304318 0.3465833 0.3980542 0.4390801 0.4525014 0.4541956 0.4574941 0.4714873 0.5820051 0.6147925 0.6342270 0.6741475 0.7425079 0.8192048 0.8858249 0.8957610 0.9312207 0.9527066 0.9918654 1.0830724 1.1107433 1.1246075 1.1644935 1.1726415 1.1864558 1.2156488 1.2220448 1.2467234 1.2918902 1.2948243 1.3245287 1.3699914 1.4320297 1.4462872 1.5115306 1.5548593 1.6285087 1.6893918 1.7662616 1.7910712 1.8868747 1.8909491 1.9222875 1.9699108 1.9806435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.48000 2294 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832226 -3.3818024 -3.3811107 -3.3764125 -3.3759563 -2.0033297 -2.0032846 -2.0032097 -2.0031537 -2.0031088 -2.0030319 -2.0023098 -2.0022626 -2.0021968 -2.0021113 -1.4567046 -0.4249399 -0.3818637 -0.3529567 -0.2418061 -0.2027749 0.2316590 0.2538776 0.3181231 0.3197677 0.3292625 0.3496811 0.3938324 0.4387004 0.4561329 0.4575990 0.4601552 0.4735490 0.5800321 0.6095362 0.6377840 0.6720346 0.7448245 0.8247322 0.8867848 0.8931280 0.9180706 0.9563951 1.0020185 1.0765830 1.1176393 1.1312235 1.1467492 1.1658267 1.1926426 1.2123686 1.2288705 1.2495377 1.2892489 1.2941767 1.3285122 1.3533948 1.4395459 1.4462437 1.4881092 1.5614520 1.6371446 1.6892661 1.7712809 1.8000012 1.8763923 1.8989003 1.9323708 1.9597815 1.9769541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.48000 2295 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842000 -3.3831953 -3.3818282 -3.3808300 -3.3764400 -3.3759297 -2.0033342 -2.0032755 -2.0032109 -2.0031521 -2.0031185 -2.0030416 -2.0023117 -2.0022709 -2.0021902 -2.0021249 -1.4568674 -0.4213214 -0.3835240 -0.3546974 -0.2438559 -0.2016254 0.2353280 0.2545765 0.3167021 0.3170324 0.3283777 0.3530061 0.3897973 0.4385151 0.4572286 0.4610700 0.4648291 0.4753999 0.5787601 0.6027803 0.6402162 0.6693030 0.7473523 0.8314116 0.8799295 0.8920009 0.9144614 0.9630383 1.0135310 1.0708070 1.1114535 1.1260538 1.1507518 1.1594398 1.1968181 1.2081566 1.2364908 1.2532303 1.2869104 1.2921059 1.3233103 1.3476653 1.4332680 1.4591203 1.4666005 1.5683005 1.6509489 1.6907093 1.7618815 1.8151639 1.8648853 1.8977054 1.9383255 1.9506480 1.9847224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.68000 0.48000 2296 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831697 -3.3818515 -3.3805778 -3.3764651 -3.3759054 -2.0033299 -2.0032705 -2.0032098 -2.0031539 -2.0031222 -2.0030443 -2.0023137 -2.0022826 -2.0021961 -2.0021254 -1.4570162 -0.4172631 -0.3851013 -0.3570281 -0.2458872 -0.2003886 0.2377255 0.2566769 0.3132498 0.3163155 0.3276942 0.3564033 0.3860370 0.4387040 0.4576400 0.4643779 0.4692582 0.4770885 0.5784746 0.5949789 0.6419888 0.6657522 0.7499956 0.8382754 0.8727251 0.8826031 0.9262887 0.9700572 1.0235120 1.0657940 1.1038943 1.1111373 1.1503077 1.1690251 1.1985304 1.2044680 1.2435209 1.2569199 1.2831515 1.2874240 1.3099237 1.3580712 1.4254516 1.4463972 1.4714379 1.5753536 1.6703293 1.6921605 1.7504500 1.8239307 1.8590425 1.8921772 1.9111545 1.9648248 1.9778841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 670.939 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.70000 0.48000 2297 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846757 -3.3831476 -3.3818715 -3.3803562 -3.3764868 -3.3758841 -2.0033175 -2.0032599 -2.0032079 -2.0031475 -2.0031171 -2.0030402 -2.0023145 -2.0022736 -2.0021913 -2.0021241 -1.4571480 -0.4128605 -0.3865213 -0.3599182 -0.2478032 -0.1991462 0.2386887 0.2602518 0.3095665 0.3160624 0.3270678 0.3596857 0.3826401 0.4393735 0.4576842 0.4674266 0.4726031 0.4787753 0.5793780 0.5868915 0.6433766 0.6610756 0.7528191 0.8428283 0.8625897 0.8812193 0.9426249 0.9766439 1.0258381 1.0624262 1.0942500 1.1062317 1.1444439 1.1808446 1.1951856 1.2047686 1.2493751 1.2599996 1.2698974 1.2854715 1.3037541 1.3716581 1.4179658 1.4302483 1.4808612 1.5827434 1.6887035 1.6970650 1.7408717 1.8220010 1.8606224 1.8803876 1.8862833 1.9543207 1.9774262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.48000 2298 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3831290 -3.3818890 -3.3801714 -3.3765056 -3.3758661 -2.0033207 -2.0032597 -2.0032137 -2.0031587 -2.0031212 -2.0030596 -2.0023166 -2.0022844 -2.0021979 -2.0021260 -1.4572599 -0.4082501 -0.3877058 -0.3632997 -0.2495096 -0.1979857 0.2387675 0.2645880 0.3058399 0.3163125 0.3263926 0.3626421 0.3796995 0.4405834 0.4573286 0.4700846 0.4745795 0.4805000 0.5791907 0.5817155 0.6437344 0.6559753 0.7560559 0.8362380 0.8633961 0.8846033 0.9602136 0.9829939 1.0163241 1.0617043 1.0864739 1.1094051 1.1395374 1.1819457 1.1956269 1.2062433 1.2504131 1.2559689 1.2621800 1.2847999 1.3019676 1.3799497 1.4101527 1.4250021 1.4880065 1.5907267 1.6861110 1.7207400 1.7352337 1.8119533 1.8460061 1.8701262 1.8828527 1.9363603 1.9828591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 866.337 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.48000 2299 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850106 -3.3831141 -3.3819026 -3.3800238 -3.3765204 -3.3758518 -2.0033121 -2.0032537 -2.0032080 -2.0031648 -2.0031354 -2.0030605 -2.0023169 -2.0022779 -2.0022042 -2.0021209 -1.4573495 -0.4036480 -0.3885536 -0.3670433 -0.2509230 -0.1969881 0.2385177 0.2689193 0.3022783 0.3170419 0.3255986 0.3650578 0.3773491 0.4423546 0.4565005 0.4722697 0.4755205 0.4819486 0.5728910 0.5851048 0.6406885 0.6531877 0.7599209 0.8237442 0.8708969 0.8915554 0.9744417 0.9893962 1.0030764 1.0622043 1.0787600 1.1141715 1.1391435 1.1755496 1.2001795 1.2074151 1.2365093 1.2576411 1.2628010 1.2844447 1.3019476 1.3772355 1.4002939 1.4375015 1.4928162 1.5995704 1.6799504 1.7272679 1.7481312 1.7958556 1.8259550 1.8681823 1.8897487 1.9216889 1.9818792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.76000 0.48000 2300 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851189 -3.3831034 -3.3819125 -3.3799164 -3.3765307 -3.3758414 -2.0033069 -2.0032491 -2.0032007 -2.0031621 -2.0031339 -2.0030501 -2.0022987 -2.0022731 -2.0021930 -2.0021180 -1.4574150 -0.3994644 -0.3888951 -0.3708928 -0.2519775 -0.1962226 0.2382325 0.2726798 0.2991451 0.3181216 0.3246773 0.3667367 0.3757257 0.4445979 0.4551315 0.4738988 0.4759030 0.4828471 0.5681801 0.5894287 0.6343569 0.6532690 0.7644004 0.8118813 0.8774781 0.9025166 0.9751158 0.9829781 1.0133437 1.0635535 1.0707701 1.1084015 1.1497528 1.1704244 1.2015733 1.2077560 1.2245982 1.2593509 1.2628693 1.2841697 1.3033453 1.3701762 1.3928486 1.4556086 1.4950806 1.6093011 1.6735791 1.7194568 1.7654341 1.7800451 1.8184663 1.8682944 1.8995333 1.9108452 1.9695431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 0.48000 2301 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851847 -3.3830964 -3.3819186 -3.3798523 -3.3765374 -3.3758353 -2.0033272 -2.0032450 -2.0031938 -2.0031700 -2.0031452 -2.0030392 -2.0023000 -2.0022945 -2.0021981 -2.0021308 -1.4574549 -0.3964834 -0.3885168 -0.3742640 -0.2526279 -0.1957417 0.2380334 0.2753583 0.2968484 0.3192737 0.3237290 0.3676127 0.3748697 0.4470392 0.4533092 0.4749013 0.4760172 0.4832544 0.5653293 0.5936309 0.6282600 0.6539332 0.7688435 0.8026932 0.8814353 0.9165623 0.9575964 0.9845899 1.0321387 1.0608752 1.0674033 1.0961553 1.1632788 1.1693956 1.1961797 1.2076239 1.2179702 1.2600637 1.2627712 1.2832850 1.3049682 1.3642044 1.3884426 1.4714678 1.4943734 1.6186447 1.6676151 1.7085014 1.7706109 1.7731248 1.8202870 1.8745096 1.8967191 1.9149738 1.9495853 1.9969773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.48000 2302 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852075 -3.3830940 -3.3819206 -3.3798301 -3.3765395 -3.3758339 -2.0033201 -2.0032470 -2.0031875 -2.0031727 -2.0031470 -2.0030407 -2.0022988 -2.0022868 -2.0022174 -2.0021310 -1.4574683 -0.3954642 -0.3880163 -0.3757888 -0.2528478 -0.1955778 0.2379642 0.2763617 0.2959673 0.3198722 0.3232191 0.3678549 0.3746323 0.4485805 0.4519884 0.4752428 0.4760429 0.4833573 0.5643722 0.5955809 0.6255949 0.6542259 0.7710317 0.7988722 0.8827364 0.9270964 0.9456144 0.9852277 1.0468110 1.0512441 1.0698814 1.0886245 1.1653828 1.1773945 1.1882717 1.2077502 1.2166031 1.2602800 1.2626391 1.2828486 1.3055698 1.3618379 1.3869942 1.4789359 1.4924977 1.6236036 1.6646106 1.7031483 1.7708406 1.7717543 1.8223700 1.8856066 1.8859860 1.9266318 1.9332958 1.9958974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.08000 0.50000 2303 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3832777 -3.3832770 -3.3817622 -3.3817617 -3.3761814 -3.3761807 -2.0033364 -2.0033010 -2.0032014 -2.0031655 -2.0030322 -2.0030256 -2.0022952 -2.0022938 -2.0021584 -2.0020802 -1.4555969 -0.4346892 -0.3738452 -0.3544385 -0.2318315 -0.2059332 0.2148760 0.2462997 0.3289199 0.3318124 0.3338150 0.3402047 0.4182735 0.4188162 0.4456230 0.4468426 0.4513615 0.4622677 0.5877800 0.6001964 0.6323203 0.6491300 0.7399555 0.8510836 0.8646936 0.8939406 0.9600358 0.9673955 1.0099911 1.0868537 1.1000870 1.1445153 1.1626957 1.1810545 1.1870716 1.2183832 1.2245431 1.2285324 1.2907464 1.3035285 1.3199639 1.3979632 1.4143523 1.5353266 1.5678542 1.5975742 1.6095927 1.6583216 1.6999897 1.7420310 1.8165837 1.8926096 1.9158052 1.9853505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.10000 0.50000 2304 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836099 -3.3833103 -3.3817312 -3.3814329 -3.3762128 -3.3761482 -2.0033267 -2.0033042 -2.0031961 -2.0031543 -2.0030305 -2.0030224 -2.0022936 -2.0022891 -2.0021606 -2.0020793 -1.4554654 -0.4335851 -0.3736390 -0.3565629 -0.2309178 -0.2058966 0.2159700 0.2435080 0.3272226 0.3321551 0.3347800 0.3423956 0.4134818 0.4188819 0.4472050 0.4492157 0.4506946 0.4625139 0.5801509 0.6001216 0.6313023 0.6402513 0.7436422 0.8628696 0.8709288 0.8843919 0.9493092 0.9784313 1.0196067 1.0828853 1.1099463 1.1463994 1.1655928 1.1793715 1.1846184 1.2181711 1.2197533 1.2286251 1.2886967 1.3034618 1.3268799 1.4043411 1.4200033 1.5298277 1.5561081 1.5974055 1.6298304 1.6506643 1.7096904 1.7534300 1.8082843 1.8827326 1.9084744 1.9875476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.12000 0.50000 2305 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839267 -3.3833416 -3.3817015 -3.3811203 -3.3762427 -3.3761175 -2.0033353 -2.0033062 -2.0031955 -2.0031396 -2.0030341 -2.0030142 -2.0022907 -2.0022856 -2.0021555 -2.0020915 -1.4553436 -0.4318580 -0.3736676 -0.3591527 -0.2302637 -0.2055967 0.2176663 0.2408310 0.3251793 0.3305661 0.3371455 0.3448191 0.4088885 0.4185959 0.4461900 0.4505171 0.4544983 0.4631531 0.5729003 0.5980716 0.6255720 0.6368912 0.7480706 0.8664823 0.8753325 0.8865835 0.9407758 0.9903993 1.0236912 1.0785390 1.1192211 1.1454510 1.1664899 1.1776490 1.1898233 1.2109278 1.2194021 1.2351812 1.2866486 1.3040314 1.3353335 1.3959495 1.4372319 1.5132344 1.5418604 1.6024322 1.6314163 1.6658825 1.7272589 1.7660133 1.7977619 1.8769123 1.9042879 1.9860048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.14000 0.50000 2306 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842224 -3.3833715 -3.3816736 -3.3808293 -3.3762709 -3.3760885 -2.0033355 -2.0033048 -2.0031927 -2.0031280 -2.0030240 -2.0030100 -2.0023121 -2.0022852 -2.0021543 -2.0020955 -1.4552327 -0.4295424 -0.3738891 -0.3621816 -0.2299455 -0.2049716 0.2195335 0.2387366 0.3228331 0.3287280 0.3393444 0.3472729 0.4047101 0.4182025 0.4440709 0.4525544 0.4588440 0.4640917 0.5665167 0.5926815 0.6208329 0.6349526 0.7530843 0.8622857 0.8753142 0.9015013 0.9359249 1.0000169 1.0232241 1.0788780 1.1159301 1.1516434 1.1648253 1.1802528 1.1992439 1.2053398 1.2184562 1.2424669 1.2848691 1.3049228 1.3440952 1.3859378 1.4526531 1.4914847 1.5269240 1.6099926 1.6241674 1.6992716 1.7412013 1.7766254 1.7904091 1.8740116 1.9036295 1.9825993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.16000 0.50000 2307 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844925 -3.3833984 -3.3816486 -3.3805629 -3.3762963 -3.3760621 -2.0033240 -2.0033035 -2.0031874 -2.0031338 -2.0030247 -2.0029921 -2.0023034 -2.0022821 -2.0021505 -2.0020894 -1.4551340 -0.4266849 -0.3742541 -0.3656133 -0.2299842 -0.2040188 0.2209509 0.2377935 0.3200171 0.3272982 0.3410191 0.3496847 0.4009630 0.4179965 0.4418893 0.4546657 0.4622778 0.4657461 0.5612958 0.5849707 0.6185921 0.6322238 0.7586706 0.8561310 0.8778100 0.9134495 0.9366612 1.0014477 1.0248766 1.0805952 1.1097992 1.1605756 1.1648586 1.1853011 1.1997928 1.2076202 1.2200519 1.2496866 1.2835567 1.3060367 1.3471964 1.3805416 1.4622416 1.4729883 1.5098963 1.6069455 1.6378663 1.7280043 1.7488737 1.7806566 1.7970795 1.8722000 1.9056104 1.9763135 1.9864066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 610.283 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.18000 0.50000 2308 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847333 -3.3834222 -3.3816266 -3.3803276 -3.3763196 -3.3760391 -2.0033331 -2.0032973 -2.0031902 -2.0031484 -2.0030272 -2.0029807 -2.0023022 -2.0022869 -2.0021552 -2.0020812 -1.4550483 -0.4233468 -0.3747157 -0.3693929 -0.2303274 -0.2028143 0.2213995 0.2383761 0.3168017 0.3265721 0.3420065 0.3519800 0.3976473 0.4181442 0.4397547 0.4567213 0.4637497 0.4686004 0.5574347 0.5771360 0.6169858 0.6287426 0.7648962 0.8520013 0.8786043 0.9202727 0.9423614 0.9997161 1.0234585 1.0837831 1.1111367 1.1606369 1.1723229 1.1916709 1.1942092 1.2083142 1.2282421 1.2557945 1.2828783 1.3065546 1.3376125 1.3862892 1.4475975 1.4782497 1.4921322 1.6060087 1.6577745 1.7290673 1.7713867 1.7855065 1.8112143 1.8693061 1.9064652 1.9545228 1.9709377 1.9985543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1040.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.62000 0.20000 0.50000 2309 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849402 -3.3834424 -3.3816079 -3.3801253 -3.3763396 -3.3760193 -2.0033460 -2.0033104 -2.0031953 -2.0031526 -2.0030312 -2.0029852 -2.0023123 -2.0022865 -2.0021539 -2.0020953 -1.4549762 -0.4196079 -0.3753075 -0.3733665 -0.2308685 -0.2014917 0.2209910 0.2401625 0.3134997 0.3265940 0.3422434 0.3540685 0.3947960 0.4187366 0.4376647 0.4586253 0.4642382 0.4713137 0.5549771 0.5706736 0.6141072 0.6255406 0.7718276 0.8499765 0.8777133 0.9243408 0.9460295 1.0021552 1.0157713 1.0917322 1.1189028 1.1597880 1.1772205 1.1869286 1.1998806 1.2066424 1.2379922 1.2603133 1.2838744 1.3045824 1.3247232 1.3928175 1.4324892 1.4761015 1.4869013 1.6104985 1.6771886 1.7205593 1.7872940 1.7969779 1.8283304 1.8643159 1.9031679 1.9317002 1.9572122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.22000 0.50000 2310 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851100 -3.3834595 -3.3815921 -3.3799603 -3.3763564 -3.3760035 -2.0033605 -2.0033107 -2.0031975 -2.0031729 -2.0030451 -2.0029920 -2.0023207 -2.0023118 -2.0021823 -2.0021063 -1.4549181 -0.4155796 -0.3780012 -0.3754135 -0.2314814 -0.2002063 0.2202305 0.2423966 0.3104459 0.3273154 0.3417556 0.3558455 0.3924373 0.4198011 0.4355700 0.4602764 0.4643349 0.4731664 0.5535435 0.5666207 0.6088937 0.6236547 0.7794210 0.8487658 0.8767777 0.9265416 0.9458636 0.9930105 1.0238171 1.1003777 1.1307868 1.1593182 1.1752541 1.1810643 1.2037396 1.2094141 1.2439327 1.2635335 1.2854049 1.2983581 1.3194046 1.3885800 1.4223766 1.4692462 1.4931432 1.6203157 1.6884775 1.7192921 1.7897800 1.8006862 1.8433069 1.8635754 1.8999196 1.9191133 1.9482466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.24000 0.50000 2311 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852392 -3.3834725 -3.3815801 -3.3798334 -3.3763691 -3.3759911 -2.0033586 -2.0033132 -2.0032020 -2.0031778 -2.0030482 -2.0029886 -2.0023348 -2.0023009 -2.0022002 -2.0021082 -1.4548743 -0.4114379 -0.3822556 -0.3758660 -0.2320492 -0.1991027 0.2194974 0.2444562 0.3079219 0.3286377 0.3406396 0.3572264 0.3906278 0.4213022 0.4334326 0.4616166 0.4642184 0.4741605 0.5523271 0.5657933 0.6021588 0.6227641 0.7873648 0.8463702 0.8778186 0.9263895 0.9457027 0.9773919 1.0429024 1.1066746 1.1441802 1.1582934 1.1678495 1.1776400 1.2041969 1.2157163 1.2425842 1.2666019 1.2820755 1.3009188 1.3198858 1.3758377 1.4111907 1.4734195 1.4978220 1.6353446 1.6869259 1.7296665 1.7810962 1.7929851 1.8462509 1.8664392 1.9100244 1.9175326 1.9482873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.26000 0.50000 2312 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853263 -3.3834810 -3.3815718 -3.3797475 -3.3763773 -3.3759818 -2.0033410 -2.0033039 -2.0031910 -2.0031736 -2.0030464 -2.0029788 -2.0023311 -2.0022988 -2.0021899 -2.0021068 -1.4548450 -0.4075366 -0.3862649 -0.3761499 -0.2324795 -0.1982988 0.2189658 0.2459731 0.3061318 0.3303313 0.3391124 0.3581622 0.3893975 0.4231071 0.4312882 0.4625866 0.4640084 0.4745441 0.5511084 0.5677768 0.5953313 0.6223241 0.7948136 0.8422595 0.8810184 0.9252323 0.9465695 0.9634340 1.0640390 1.1100892 1.1442902 1.1579128 1.1714287 1.1736527 1.2030653 1.2203648 1.2367113 1.2667466 1.2811708 1.3102374 1.3222706 1.3618793 1.3991289 1.4812951 1.5008417 1.6548319 1.6831868 1.7327858 1.7645487 1.7937852 1.8361794 1.8696574 1.9211630 1.9254234 1.9607948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.28000 0.50000 2313 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853703 -3.3834854 -3.3815679 -3.3797046 -3.3763815 -3.3759774 -2.0033463 -2.0033114 -2.0031851 -2.0031676 -2.0030647 -2.0029681 -2.0023341 -2.0023100 -2.0022007 -2.0021052 -1.4548303 -0.4047671 -0.3890910 -0.3762945 -0.2327102 -0.1978762 0.2186934 0.2467656 0.3052051 0.3318174 0.3377203 0.3586305 0.3887731 0.4247768 0.4294725 0.4631450 0.4638037 0.4746369 0.5503551 0.5704423 0.5903522 0.6221323 0.7998668 0.8386140 0.8839621 0.9247182 0.9474495 0.9545512 1.0819978 1.1092791 1.1338572 1.1603610 1.1702880 1.1835292 1.1971685 1.2222662 1.2325838 1.2655187 1.2827476 1.3195286 1.3236611 1.3511686 1.3909583 1.4865438 1.5022632 1.6725030 1.6862078 1.7122498 1.7665160 1.7943661 1.8265914 1.8705092 1.9242921 1.9368711 1.9722012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.58000 0.50000 2314 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831821 -3.3830933 -3.3819379 -3.3818492 -3.3763175 -3.3760485 -2.0033292 -2.0032830 -2.0032015 -2.0031608 -2.0030742 -2.0030254 -2.0022961 -2.0022752 -2.0021801 -2.0020902 -1.4561823 -0.4325803 -0.3772704 -0.3510095 -0.2367432 -0.2046127 0.2199154 0.2526784 0.3227369 0.3277634 0.3328913 0.3412327 0.4066218 0.4386238 0.4430050 0.4481487 0.4554600 0.4675362 0.5894733 0.6191294 0.6236198 0.6763667 0.7371930 0.8148727 0.8722962 0.9108814 0.9387895 0.9685476 0.9817180 1.0867521 1.0883134 1.1415501 1.1719760 1.1831979 1.1856727 1.2149373 1.2203656 1.2473241 1.2953316 1.2975603 1.3212235 1.3719826 1.4224003 1.4692691 1.5433966 1.5575438 1.6171736 1.6954518 1.7145660 1.7894539 1.8411041 1.9231930 1.9290999 1.9730321 1.9833142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.50000 2315 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834736 -3.3831000 -3.3819293 -3.3815571 -3.3763500 -3.3760168 -2.0033269 -2.0032782 -2.0032032 -2.0031614 -2.0030721 -2.0030276 -2.0022959 -2.0022717 -2.0021811 -2.0020894 -1.4563319 -0.4304426 -0.3786698 -0.3515157 -0.2382153 -0.2039538 0.2234646 0.2526448 0.3211303 0.3254525 0.3317887 0.3438808 0.4022086 0.4380502 0.4484211 0.4511598 0.4561058 0.4697078 0.5865511 0.6157184 0.6288084 0.6750134 0.7389622 0.8174660 0.8779808 0.9024231 0.9352297 0.9599846 0.9878097 1.0797087 1.1060072 1.1356000 1.1711868 1.1786183 1.1890517 1.2174797 1.2183556 1.2443773 1.2930512 1.2966709 1.3237985 1.3784751 1.4211563 1.4527535 1.5302507 1.5498259 1.6208496 1.6925452 1.7440995 1.7909721 1.8627518 1.9085806 1.9264362 1.9704485 1.9813904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.50000 2316 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837856 -3.3830710 -3.3819570 -3.3812457 -3.3763816 -3.3759864 -2.0033299 -2.0032919 -2.0032051 -2.0031539 -2.0030846 -2.0030306 -2.0023150 -2.0022688 -2.0021881 -2.0021028 -1.4564774 -0.4277086 -0.3801845 -0.3526015 -0.2398029 -0.2031287 0.2275275 0.2523789 0.3196509 0.3226936 0.3308209 0.3469002 0.3978245 0.4372531 0.4532923 0.4544414 0.4576071 0.4718156 0.5836486 0.6108891 0.6329949 0.6720079 0.7411799 0.8233200 0.8850638 0.8926352 0.9254653 0.9598327 0.9972296 1.0726951 1.1249006 1.1306344 1.1568722 1.1732660 1.1972762 1.2152656 1.2216934 1.2447996 1.2901786 1.2961945 1.3283863 1.3705332 1.4285875 1.4425915 1.5053298 1.5556997 1.6273857 1.6922358 1.7692795 1.7868789 1.8842015 1.8947352 1.9259690 1.9671299 1.9709494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.64000 0.50000 2317 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840795 -3.3830427 -3.3819837 -3.3809522 -3.3764099 -3.3759584 -2.0033307 -2.0032843 -2.0032130 -2.0031523 -2.0031037 -2.0030343 -2.0023086 -2.0022757 -2.0021892 -2.0021190 -1.4566160 -0.4244238 -0.3817451 -0.3542749 -0.2414851 -0.2021460 0.2315984 0.2524483 0.3183611 0.3193659 0.3301371 0.3501516 0.3936121 0.4367153 0.4551902 0.4578701 0.4616568 0.4737749 0.5811255 0.6048658 0.6356377 0.6685942 0.7437619 0.8304457 0.8846445 0.8910503 0.9148623 0.9653631 1.0085461 1.0666702 1.1232210 1.1364660 1.1479067 1.1671928 1.2022662 1.2121358 1.2278934 1.2481844 1.2875587 1.2952526 1.3316322 1.3571250 1.4344491 1.4418677 1.4816173 1.5624383 1.6388135 1.6936296 1.7703763 1.7991417 1.8806851 1.8977917 1.9324949 1.9503471 1.9752628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.50000 2318 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843480 -3.3830159 -3.3820085 -3.3806852 -3.3764363 -3.3759329 -2.0033342 -2.0032808 -2.0032109 -2.0031534 -2.0031145 -2.0030391 -2.0023125 -2.0022730 -2.0021894 -2.0021234 -1.4567449 -0.4206482 -0.3832797 -0.3565316 -0.2432093 -0.2010448 0.2349157 0.2536330 0.3154308 0.3174953 0.3296154 0.3534933 0.3896587 0.4365541 0.4556466 0.4612454 0.4663770 0.4755541 0.5793352 0.5976539 0.6373189 0.6649122 0.7466203 0.8373792 0.8798380 0.8852217 0.9187881 0.9721658 1.0198102 1.0617433 1.1157624 1.1214331 1.1597969 1.1649570 1.2024335 1.2102788 1.2355554 1.2526905 1.2851959 1.2926566 1.3221412 1.3590243 1.4261032 1.4527841 1.4621746 1.5692927 1.6562284 1.6954166 1.7595382 1.8156164 1.8725794 1.8978020 1.9231367 1.9498443 1.9834677 1.9910329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.68000 0.50000 2319 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845868 -3.3829924 -3.3820301 -3.3804482 -3.3764594 -3.3759100 -2.0033220 -2.0032659 -2.0032093 -2.0031473 -2.0031218 -2.0030403 -2.0023169 -2.0022818 -2.0021942 -2.0021244 -1.4568612 -0.4164610 -0.3847167 -0.3593483 -0.2448992 -0.1998898 0.2368380 0.2565189 0.3112146 0.3169911 0.3290869 0.3567668 0.3860394 0.4368613 0.4556780 0.4644182 0.4703330 0.4772174 0.5786119 0.5897911 0.6385876 0.6604902 0.7497733 0.8422336 0.8733534 0.8792162 0.9335693 0.9786201 1.0266895 1.0582280 1.1040269 1.1147199 1.1542712 1.1782458 1.1983772 1.2101897 1.2428016 1.2570848 1.2805727 1.2871591 1.3102197 1.3717241 1.4167449 1.4403760 1.4679844 1.5765246 1.6782695 1.6962760 1.7492440 1.8226606 1.8709673 1.8916927 1.8961322 1.9588446 1.9631372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 689.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.70000 0.50000 2320 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847913 -3.3829715 -3.3820491 -3.3802446 -3.3764798 -3.3758901 -2.0033204 -2.0032610 -2.0031968 -2.0031538 -2.0031101 -2.0030338 -2.0023088 -2.0022757 -2.0021900 -2.0021218 -1.4569626 -0.4119686 -0.3859856 -0.3626711 -0.2464689 -0.1987597 0.2375205 0.2608233 0.3067976 0.3170024 0.3284394 0.3597900 0.3828512 0.4377045 0.4553564 0.4672703 0.4730355 0.4788587 0.5791796 0.5821100 0.6393042 0.6553739 0.7534087 0.8394989 0.8694807 0.8813603 0.9516021 0.9844407 1.0226788 1.0574770 1.0972502 1.1129221 1.1484175 1.1856707 1.1953664 1.2108865 1.2484250 1.2600932 1.2674792 1.2850339 1.3052866 1.3839331 1.4060423 1.4306867 1.4773211 1.5845850 1.6904890 1.7070170 1.7421650 1.8188747 1.8636670 1.8750722 1.8871669 1.9406484 1.9711334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 687.374 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.72000 0.50000 2321 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849595 -3.3829550 -3.3820652 -3.3800781 -3.3764965 -3.3758737 -2.0033169 -2.0032592 -2.0031989 -2.0031621 -2.0031212 -2.0030542 -2.0023161 -2.0022695 -2.0022022 -2.0021154 -1.4570466 -0.4073251 -0.3870126 -0.3664021 -0.2478343 -0.1977373 0.2375745 0.2657532 0.3023378 0.3175438 0.3275928 0.3623754 0.3801868 0.4391195 0.4546064 0.4696872 0.4744820 0.4803662 0.5753671 0.5811114 0.6380456 0.6511168 0.7577904 0.8285175 0.8744667 0.8868888 0.9692695 0.9908660 1.0089627 1.0587283 1.0916322 1.1174933 1.1433249 1.1817917 1.1994654 1.2113691 1.2464776 1.2559804 1.2636549 1.2843213 1.3038422 1.3860932 1.3943570 1.4366389 1.4849309 1.5937263 1.6852485 1.7326483 1.7381656 1.8054485 1.8371768 1.8720342 1.8923877 1.9251778 1.9782311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.50000 2322 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850879 -3.3829421 -3.3820771 -3.3799505 -3.3765089 -3.3758613 -2.0033100 -2.0032541 -2.0031940 -2.0031550 -2.0031265 -2.0030454 -2.0022975 -2.0022795 -2.0021912 -2.0021182 -1.4571114 -0.4027851 -0.3877050 -0.3703584 -0.2489223 -0.1968970 0.2374316 0.2706603 0.2980056 0.3185717 0.3265188 0.3643560 0.3781637 0.4410982 0.4533431 0.4715927 0.4751021 0.4814482 0.5700965 0.5842412 0.6332927 0.6497306 0.7631318 0.8157048 0.8806503 0.8966153 0.9800731 0.9879268 1.0071789 1.0607893 1.0844888 1.1180367 1.1458389 1.1769439 1.2025066 1.2116711 1.2337741 1.2580013 1.2645261 1.2839155 1.3044914 1.3781315 1.3864080 1.4525421 1.4908059 1.6043045 1.6782081 1.7329210 1.7558538 1.7871161 1.8214641 1.8685470 1.9030716 1.9132563 1.9798739 1.9965031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 935.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.76000 0.50000 2323 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851756 -3.3829337 -3.3820847 -3.3798647 -3.3765174 -3.3758538 -2.0033206 -2.0032501 -2.0031871 -2.0031650 -2.0031355 -2.0030329 -2.0023041 -2.0022878 -2.0022007 -2.0021274 -1.4571555 -0.3988436 -0.3879274 -0.3741627 -0.2496783 -0.1963005 0.2372849 0.2750403 0.2940661 0.3199476 0.3252300 0.3656272 0.3768554 0.4435152 0.4515192 0.4729098 0.4752873 0.4820330 0.5665481 0.5879595 0.6271627 0.6499812 0.7694079 0.8037568 0.8849214 0.9101212 0.9687508 0.9844603 1.0264753 1.0632988 1.0763684 1.1067922 1.1586928 1.1743681 1.2005569 1.2111411 1.2244508 1.2597594 1.2649408 1.2826098 1.3062725 1.3688912 1.3818072 1.4678508 1.4949813 1.6157382 1.6710694 1.7222531 1.7680085 1.7767768 1.8165641 1.8697059 1.9016931 1.9165107 1.9672563 1.9916828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.50000 2324 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852195 -3.3829292 -3.3820890 -3.3798213 -3.3765219 -3.3758499 -2.0033204 -2.0032507 -2.0031929 -2.0031678 -2.0031400 -2.0030315 -2.0022986 -2.0022899 -2.0022154 -2.0021289 -1.4571778 -0.3964208 -0.3876671 -0.3768923 -0.2500653 -0.1959913 0.2372033 0.2780733 0.2912629 0.3213509 0.3239177 0.3662137 0.3762421 0.4460528 0.4493240 0.4735812 0.4753126 0.4822557 0.5647853 0.5908276 0.6227978 0.6503604 0.7754621 0.7947049 0.8870814 0.9244980 0.9516069 0.9856919 1.0467295 1.0621065 1.0695224 1.0951795 1.1707008 1.1756877 1.1926715 1.2106214 1.2208708 1.2605486 1.2653699 1.2816716 1.3080319 1.3633878 1.3794296 1.4767322 1.4973466 1.6255674 1.6651417 1.7116007 1.7703015 1.7742987 1.8184620 1.8759804 1.8926681 1.9305940 1.9478293 1.9914538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.10000 0.52000 2325 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837532 -3.3831555 -3.3818845 -3.3812899 -3.3762450 -3.3761161 -2.0033294 -2.0032947 -2.0031942 -2.0031536 -2.0030390 -2.0030276 -2.0022929 -2.0022864 -2.0021601 -2.0020841 -1.4555237 -0.4329181 -0.3740830 -0.3566812 -0.2312932 -0.2059015 0.2169625 0.2443134 0.3260116 0.3304803 0.3353065 0.3431837 0.4105292 0.4212395 0.4477511 0.4494290 0.4522161 0.4630938 0.5789826 0.6008383 0.6298229 0.6428519 0.7443879 0.8586663 0.8768566 0.8840570 0.9487421 0.9786171 1.0159435 1.0743874 1.1179723 1.1440229 1.1607930 1.1784837 1.1897901 1.2170750 1.2201906 1.2323116 1.2886932 1.3034762 1.3284544 1.4034324 1.4203573 1.5135062 1.5452665 1.5990052 1.6303173 1.6624802 1.7240065 1.7592794 1.8090445 1.8805079 1.9109329 1.9810156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.12000 0.52000 2326 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840602 -3.3831855 -3.3818561 -3.3809874 -3.3762742 -3.3760867 -2.0033349 -2.0033034 -2.0031988 -2.0031462 -2.0030410 -2.0030235 -2.0023090 -2.0022842 -2.0021634 -2.0020937 -1.4554394 -0.4307605 -0.3743782 -0.3593672 -0.2310289 -0.2054322 0.2190309 0.2423439 0.3236559 0.3283394 0.3374282 0.3457948 0.4060225 0.4208145 0.4467331 0.4511572 0.4566905 0.4639619 0.5724325 0.5976861 0.6246342 0.6402795 0.7489490 0.8628058 0.8752230 0.8926456 0.9399291 0.9888332 1.0181852 1.0723232 1.1186107 1.1469053 1.1615521 1.1797339 1.1958908 1.2101292 1.2193001 1.2393840 1.2865213 1.3039773 1.3369187 1.3951417 1.4354427 1.4903201 1.5318393 1.6045172 1.6227793 1.6961281 1.7373006 1.7725388 1.8021475 1.8748413 1.9081993 1.9776639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.14000 0.52000 2327 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843431 -3.3832139 -3.3818292 -3.3807079 -3.3763007 -3.3760590 -2.0033241 -2.0032942 -2.0031909 -2.0031277 -2.0030324 -2.0030053 -2.0023115 -2.0022832 -2.0021557 -2.0020953 -1.4553642 -0.4280364 -0.3748255 -0.3625041 -0.2311368 -0.2045850 0.2209122 0.2412181 0.3207062 0.3266258 0.3391507 0.3484380 0.4019328 0.4204968 0.4448208 0.4535522 0.4611763 0.4650320 0.5669731 0.5913912 0.6213067 0.6381428 0.7539713 0.8606715 0.8734758 0.9084351 0.9340065 0.9932803 1.0206609 1.0736750 1.1091718 1.1564949 1.1641474 1.1813530 1.2028588 1.2061597 1.2192925 1.2470893 1.2848744 1.3049110 1.3442139 1.3859779 1.4485261 1.4685043 1.5143233 1.6023746 1.6344956 1.7270960 1.7469165 1.7765487 1.8063598 1.8717779 1.9089321 1.9738613 1.9958305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1057.382 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.60000 0.16000 0.52000 2328 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845990 -3.3832386 -3.3818054 -3.3804567 -3.3763258 -3.3760345 -2.0033354 -2.0033076 -2.0031906 -2.0031418 -2.0030389 -2.0029888 -2.0023076 -2.0022927 -2.0021572 -2.0021017 -1.4552987 -0.4248011 -0.3753707 -0.3660511 -0.2315794 -0.2034174 0.2220374 0.2414111 0.3171670 0.3256845 0.3402901 0.3510190 0.3982628 0.4204923 0.4428666 0.4559443 0.4641751 0.4670019 0.5628002 0.5835818 0.6199335 0.6350768 0.7595140 0.8555940 0.8751658 0.9208705 0.9327916 0.9922531 1.0230940 1.0754949 1.1049400 1.1593424 1.1721097 1.1848754 1.1977855 1.2091163 1.2243655 1.2542432 1.2836728 1.3055964 1.3426247 1.3839948 1.4452454 1.4626119 1.4949998 1.6012592 1.6543421 1.7336135 1.7675612 1.7807004 1.8179990 1.8690042 1.9103587 1.9637014 1.9765854 1.9959965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.18000 0.52000 2329 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848229 -3.3832606 -3.3817849 -3.3802367 -3.3763473 -3.3760129 -2.0033323 -2.0033082 -2.0031918 -2.0031507 -2.0030370 -2.0029897 -2.0023058 -2.0022835 -2.0021560 -2.0020973 -1.4552431 -0.4211268 -0.3759656 -0.3699431 -0.2322524 -0.2020575 0.2222225 0.2429366 0.3133992 0.3254962 0.3407786 0.3534202 0.3950415 0.4209187 0.4409302 0.4581922 0.4651746 0.4699540 0.5600280 0.5762332 0.6188836 0.6312203 0.7656827 0.8517917 0.8756744 0.9255034 0.9370993 0.9945683 1.0169459 1.0808458 1.1096529 1.1594583 1.1774435 1.1904542 1.1930368 1.2076407 1.2338608 1.2600670 1.2836484 1.3049157 1.3311205 1.3902147 1.4288926 1.4703797 1.4776825 1.6046824 1.6760149 1.7238555 1.7831578 1.7970336 1.8313563 1.8652676 1.9076772 1.9406651 1.9646897 1.9934751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.20000 0.52000 2330 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850115 -3.3832795 -3.3817674 -3.3800526 -3.3763653 -3.3759951 -2.0033495 -2.0033082 -2.0032010 -2.0031550 -2.0030486 -2.0029921 -2.0023127 -2.0023075 -2.0021601 -2.0021037 -1.4551977 -0.4171104 -0.3766260 -0.3740279 -0.2330235 -0.2006663 0.2217947 0.2452333 0.3097781 0.3260043 0.3405986 0.3555230 0.3923051 0.4218258 0.4389808 0.4601880 0.4655225 0.4722869 0.5584852 0.5706373 0.6164650 0.6277465 0.7725512 0.8489886 0.8752261 0.9279351 0.9384596 0.9980697 1.0107727 1.0890969 1.1205537 1.1587354 1.1760851 1.1872249 1.1987511 1.2070568 1.2420204 1.2638091 1.2852908 1.3000154 1.3212573 1.3904080 1.4184854 1.4639010 1.4794821 1.6127464 1.6946574 1.7151682 1.7886693 1.8072495 1.8416061 1.8668128 1.9027387 1.9239346 1.9527182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.22000 0.52000 2331 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851614 -3.3832943 -3.3817537 -3.3799062 -3.3763807 -3.3759804 -2.0033597 -2.0033114 -2.0032038 -2.0031742 -2.0030549 -2.0030012 -2.0023217 -2.0023067 -2.0021967 -2.0021073 -1.4551624 -0.4128951 -0.3788101 -0.3766680 -0.2337638 -0.1994023 0.2211830 0.2476200 0.3066146 0.3271444 0.3397867 0.3572233 0.3901078 0.4232115 0.4369613 0.4618588 0.4655906 0.4736603 0.5573901 0.5678980 0.6116469 0.6258969 0.7800426 0.8453878 0.8759631 0.9297637 0.9373716 0.9833180 1.0271419 1.0963230 1.1345509 1.1575231 1.1679157 1.1856927 1.2006239 1.2112879 1.2452107 1.2658350 1.2844745 1.2967416 1.3187718 1.3789820 1.4102598 1.4641858 1.4852667 1.6254071 1.6956497 1.7235493 1.7909968 1.7936246 1.8461270 1.8712798 1.9113127 1.9170406 1.9468594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.24000 0.52000 2332 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852692 -3.3833048 -3.3817429 -3.3797995 -3.3763909 -3.3759698 -2.0033358 -2.0033010 -2.0031920 -2.0031722 -2.0030528 -2.0029814 -2.0023281 -2.0022974 -2.0021911 -2.0021092 -1.4551372 -0.4087332 -0.3828999 -0.3771979 -0.2343682 -0.1983986 0.2206467 0.2496014 0.3041649 0.3287828 0.3384487 0.3584617 0.3885040 0.4250122 0.4348348 0.4631291 0.4655142 0.4742556 0.5560023 0.5684084 0.6056111 0.6252091 0.7877428 0.8399720 0.8791022 0.9295728 0.9380553 0.9672979 1.0482367 1.1015871 1.1434035 1.1537288 1.1648147 1.1839814 1.2014153 1.2163169 1.2411206 1.2671453 1.2802056 1.3038524 1.3200519 1.3644461 1.3989512 1.4725028 1.4895946 1.6424307 1.6892480 1.7353762 1.7698708 1.7935243 1.8399958 1.8750310 1.9170788 1.9292791 1.9527660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.26000 0.52000 2333 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853350 -3.3833113 -3.3817369 -3.3797347 -3.3763967 -3.3759632 -2.0033395 -2.0033006 -2.0031859 -2.0031670 -2.0030705 -2.0029857 -2.0023299 -2.0022987 -2.0022010 -2.0021053 -1.4551221 -0.4051968 -0.3864587 -0.3774606 -0.2347608 -0.1977559 0.2203012 0.2508842 0.3026160 0.3306035 0.3368414 0.3592029 0.3875293 0.4270357 0.4326759 0.4639318 0.4653920 0.4744133 0.5548109 0.5705458 0.6003216 0.6249656 0.7944471 0.8341542 0.8831410 0.9288953 0.9404617 0.9539231 1.0685290 1.1045513 1.1337885 1.1519383 1.1758893 1.1825262 1.1989176 1.2189178 1.2345333 1.2669542 1.2803658 1.3122786 1.3231128 1.3508446 1.3889132 1.4802411 1.4922506 1.6631245 1.6847739 1.7239159 1.7660716 1.7933512 1.8292714 1.8782052 1.9214134 1.9405352 1.9664495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.28000 0.52000 2334 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853572 -3.3833137 -3.3817350 -3.3797140 -3.3763993 -3.3759609 -2.0033427 -2.0033083 -2.0031844 -2.0031690 -2.0030752 -2.0029787 -2.0023430 -2.0023156 -2.0022045 -2.0021036 -1.4551171 -0.4036268 -0.3880390 -0.3775470 -0.2348967 -0.1975348 0.2201829 0.2513252 0.3020868 0.3316468 0.3358758 0.3594483 0.3871963 0.4283836 0.4312915 0.4642157 0.4653253 0.4744193 0.5543685 0.5717673 0.5980753 0.6249046 0.7974244 0.8313851 0.8850543 0.9288329 0.9440623 0.9459506 1.0792096 1.1047799 1.1261245 1.1515721 1.1810846 1.1865545 1.1934153 1.2193182 1.2320375 1.2665742 1.2811292 1.3156434 1.3267060 1.3433180 1.3848672 1.4831950 1.4931349 1.6781035 1.6836029 1.7074904 1.7702261 1.7923572 1.8243148 1.8787939 1.9231820 1.9484800 1.9669891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1153.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.56000 0.52000 2335 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830300 -3.3829406 -3.3820926 -3.3820020 -3.3762840 -3.3760809 -2.0033299 -2.0032766 -2.0032056 -2.0031703 -2.0030706 -2.0030386 -2.0023012 -2.0022777 -2.0021788 -2.0020895 -1.4560490 -0.4341585 -0.3761763 -0.3508142 -0.2358373 -0.2046373 0.2169984 0.2519892 0.3245629 0.3304471 0.3336491 0.3387233 0.4109706 0.4383431 0.4384767 0.4455915 0.4548420 0.4659241 0.5948600 0.6174357 0.6198683 0.6775146 0.7345621 0.8139728 0.8670972 0.9153935 0.9398756 0.9774782 0.9799229 1.0845076 1.0870589 1.1489537 1.1635578 1.1866874 1.1885653 1.2121194 1.2215886 1.2540631 1.2971227 1.2989834 1.3206225 1.3576328 1.4230213 1.4929735 1.5389032 1.5782870 1.6143383 1.6834874 1.6982484 1.7785377 1.8264361 1.9341772 1.9397750 1.9740665 1.9746197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.52000 2336 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833273 -3.3829466 -3.3820845 -3.3817049 -3.3763171 -3.3760488 -2.0033283 -2.0032832 -2.0032034 -2.0031606 -2.0030669 -2.0030295 -2.0022980 -2.0022746 -2.0021802 -2.0020898 -1.4561644 -0.4324436 -0.3773282 -0.3512657 -0.2369970 -0.2040369 0.2199108 0.2517545 0.3229003 0.3284285 0.3328313 0.3412592 0.4064475 0.4369310 0.4445559 0.4483421 0.4550824 0.4679454 0.5917202 0.6149085 0.6245274 0.6759246 0.7358611 0.8163589 0.8714541 0.9076040 0.9383616 0.9685777 0.9848194 1.0777005 1.1017642 1.1450242 1.1714479 1.1827249 1.1885575 1.2152519 1.2202800 1.2467188 1.2942001 1.2984327 1.3226758 1.3714680 1.4200041 1.4687526 1.5379005 1.5583993 1.6149878 1.6954567 1.7150633 1.7908806 1.8383757 1.9227706 1.9348750 1.9671031 1.9830840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.52000 2337 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836483 -3.3829167 -3.3821129 -3.3813844 -3.3763489 -3.3760174 -2.0033229 -2.0032786 -2.0031968 -2.0031612 -2.0030728 -2.0030304 -2.0022926 -2.0022714 -2.0021806 -2.0020898 -1.4562785 -0.4301076 -0.3786428 -0.3522905 -0.2382369 -0.2033191 0.2235852 0.2511774 0.3212979 0.3258158 0.3321351 0.3441781 0.4019068 0.4357629 0.4501091 0.4515196 0.4557671 0.4700207 0.5880686 0.6107619 0.6290228 0.6721351 0.7377416 0.8225344 0.8775305 0.8970674 0.9338605 0.9640564 0.9934780 1.0700575 1.1205683 1.1403949 1.1646960 1.1786860 1.1966319 1.2177636 1.2183809 1.2420350 1.2910957 1.2979759 1.3269747 1.3797300 1.4185227 1.4506783 1.5218340 1.5540510 1.6190902 1.6951385 1.7458100 1.7889405 1.8601108 1.9092786 1.9306202 1.9628033 1.9770684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.52000 2338 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839524 -3.3828869 -3.3821409 -3.3810810 -3.3763793 -3.3759880 -2.0033294 -2.0032914 -2.0032035 -2.0031520 -2.0030710 -2.0030258 -2.0023091 -2.0022650 -2.0021855 -2.0021102 -1.4563892 -0.4271884 -0.3800564 -0.3538935 -0.2395650 -0.2024706 0.2276671 0.2506978 0.3198306 0.3224762 0.3317399 0.3473295 0.3975139 0.4349099 0.4531971 0.4548236 0.4586758 0.4720225 0.5843201 0.6058509 0.6317482 0.6679131 0.7400986 0.8301931 0.8846105 0.8882564 0.9234999 0.9674433 1.0042521 1.0635812 1.1334394 1.1399472 1.1509659 1.1740396 1.2053218 1.2155650 1.2208789 1.2428299 1.2882201 1.2975301 1.3326548 1.3721648 1.4275171 1.4379952 1.4985791 1.5587614 1.6279074 1.6965565 1.7726804 1.7822757 1.8797718 1.8979673 1.9298665 1.9542982 1.9716933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.52000 2339 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842351 -3.3828596 -3.3821673 -3.3808002 -3.3764064 -3.3759612 -2.0033303 -2.0032849 -2.0032017 -2.0031517 -2.0031011 -2.0030298 -2.0023075 -2.0022756 -2.0021879 -2.0021169 -1.4564940 -0.4237369 -0.3814998 -0.3560726 -0.2409631 -0.2015022 0.2315466 0.2509720 0.3180318 0.3191184 0.3314575 0.3505939 0.3933696 0.4344318 0.4537871 0.4581955 0.4634339 0.4738884 0.5809998 0.5996655 0.6332336 0.6638999 0.7428676 0.8374021 0.8808451 0.8902865 0.9170588 0.9737801 1.0157531 1.0584818 1.1270987 1.1320658 1.1598110 1.1687810 1.2056032 1.2150541 1.2269502 1.2472600 1.2856336 1.2962856 1.3328284 1.3642236 1.4272390 1.4410017 1.4764248 1.5645329 1.6425328 1.6984924 1.7682237 1.7999202 1.8839759 1.8958291 1.9270786 1.9450239 1.9747190 1.9990859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 623.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.66000 0.52000 2340 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844894 -3.3828347 -3.3821910 -3.3805480 -3.3764311 -3.3759368 -2.0033273 -2.0032806 -2.0032005 -2.0031467 -2.0031064 -2.0030334 -2.0023084 -2.0022864 -2.0021924 -2.0021185 -1.4565906 -0.4198194 -0.3829021 -0.3588080 -0.2423842 -0.2004526 0.2343997 0.2528026 0.3138135 0.3181168 0.3311079 0.3538322 0.3895460 0.4343956 0.4537538 0.4614404 0.4678608 0.4756021 0.5785725 0.5923870 0.6342400 0.6596485 0.7460608 0.8424824 0.8781913 0.8843131 0.9258221 0.9800395 1.0253664 1.0549216 1.1132532 1.1256082 1.1631945 1.1745181 1.2014337 1.2142225 1.2355507 1.2525103 1.2831442 1.2930236 1.3206585 1.3719313 1.4161268 1.4499683 1.4610519 1.5710284 1.6629526 1.6995937 1.7576561 1.8160582 1.8809496 1.8959867 1.9079940 1.9456009 1.9714980 1.9868972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.52000 2341 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847115 -3.3828128 -3.3822115 -3.3803269 -3.3764529 -3.3759154 -2.0033206 -2.0032741 -2.0031984 -2.0031471 -2.0031020 -2.0030336 -2.0023102 -2.0022798 -2.0021886 -2.0021212 -1.4566767 -0.4155235 -0.3841945 -0.3620574 -0.2437605 -0.1993837 0.2358214 0.2564959 0.3090466 0.3178410 0.3305719 0.3568855 0.3861255 0.4348679 0.4533925 0.4644331 0.4712483 0.4772185 0.5773925 0.5848241 0.6348980 0.6547971 0.7498189 0.8422631 0.8778113 0.8797486 0.9426401 0.9853641 1.0272423 1.0536622 1.1048275 1.1211862 1.1577613 1.1856243 1.1966389 1.2136128 1.2430848 1.2568253 1.2782351 1.2869647 1.3105821 1.3853561 1.4041520 1.4406587 1.4679627 1.5785894 1.6863286 1.6992549 1.7498798 1.8210791 1.8792892 1.8818098 1.8925318 1.9415473 1.9593963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 792.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.52000 2342 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848982 -3.3827943 -3.3822291 -3.3801423 -3.3764714 -3.3758971 -2.0033237 -2.0032623 -2.0031995 -2.0031599 -2.0031093 -2.0030283 -2.0023208 -2.0022736 -2.0021968 -2.0021137 -1.4567504 -0.4109688 -0.3853106 -0.3657444 -0.2450159 -0.1983704 0.2362501 0.2614577 0.3040770 0.3181233 0.3297742 0.3595869 0.3831877 0.4359036 0.4526705 0.4670473 0.4733383 0.4787449 0.5772399 0.5782861 0.6343361 0.6500955 0.7543842 0.8342240 0.8797694 0.8836463 0.9613542 0.9905240 1.0173624 1.0553416 1.1026895 1.1203145 1.1515013 1.1868090 1.1980158 1.2131941 1.2478816 1.2569815 1.2686760 1.2846575 1.3066415 1.3903312 1.3940212 1.4392191 1.4773081 1.5875421 1.6905547 1.7161518 1.7461151 1.8141556 1.8503575 1.8762500 1.8952943 1.9298779 1.9650371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.52000 2343 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850472 -3.3827796 -3.3822429 -3.3799946 -3.3764860 -3.3758833 -2.0033187 -2.0032557 -2.0031968 -2.0031548 -2.0031174 -2.0030192 -2.0023020 -2.0022872 -2.0021952 -2.0021169 -1.4568097 -0.4063354 -0.3861817 -0.3697326 -0.2460762 -0.1974886 0.2362649 0.2669287 0.2990257 0.3189551 0.3286807 0.3617806 0.3808340 0.4375206 0.4514874 0.4691996 0.4743559 0.4799825 0.5719986 0.5795353 0.6309733 0.6473987 0.7600154 0.8220546 0.8846474 0.8920957 0.9762923 0.9972542 1.0031941 1.0581338 1.0986895 1.1244253 1.1464872 1.1827074 1.2021322 1.2130806 1.2418820 1.2557835 1.2672253 1.2842527 1.3058708 1.3785137 1.3903595 1.4515793 1.4855390 1.5982841 1.6835415 1.7401652 1.7449977 1.7969339 1.8282952 1.8688020 1.9027911 1.9215432 1.9731951 1.9992009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.52000 2344 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851562 -3.3827694 -3.3822531 -3.3798875 -3.3764968 -3.3758733 -2.0033255 -2.0032574 -2.0031918 -2.0031739 -2.0031245 -2.0030326 -2.0023024 -2.0022841 -2.0022138 -2.0021247 -1.4568532 -0.4019412 -0.3867235 -0.3737663 -0.2468795 -0.1968056 0.2361769 0.2724301 0.2939807 0.3202694 0.3272871 0.3633509 0.3791470 0.4396696 0.4497763 0.4708003 0.4747290 0.4807552 0.5678435 0.5823982 0.6252974 0.6468722 0.7669237 0.8091573 0.8887989 0.9046352 0.9804667 0.9824462 1.0190740 1.0611349 1.0919203 1.1180509 1.1533392 1.1801763 1.2024777 1.2125490 1.2310551 1.2576918 1.2684275 1.2832486 1.3070493 1.3674132 1.3845064 1.4665914 1.4930123 1.6107431 1.6757809 1.7362205 1.7610098 1.7812719 1.8157667 1.8656384 1.9036936 1.9227279 1.9785134 1.9861419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.52000 2345 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852217 -3.3827628 -3.3822594 -3.3798233 -3.3765032 -3.3758672 -2.0033362 -2.0032563 -2.0031923 -2.0031762 -2.0031306 -2.0030309 -2.0023078 -2.0022955 -2.0022162 -2.0021303 -1.4568797 -0.3984403 -0.3868409 -0.3772671 -0.2473799 -0.1963737 0.2361041 0.2776596 0.2890681 0.3219322 0.3256392 0.3642632 0.3781561 0.4422216 0.4475498 0.4717845 0.4747983 0.4811257 0.5653616 0.5854376 0.6199686 0.6470767 0.7751665 0.7969511 0.8915800 0.9192372 0.9617638 0.9842799 1.0406835 1.0638415 1.0826008 1.1052794 1.1672297 1.1792884 1.1977145 1.2109155 1.2252893 1.2588414 1.2700711 1.2815866 1.3094124 1.3593227 1.3803324 1.4763707 1.4996249 1.6239393 1.6681328 1.7226178 1.7677698 1.7785499 1.8122023 1.8672410 1.8983321 1.9325675 1.9649644 1.9867138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.52000 2346 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852439 -3.3827610 -3.3822613 -3.3798015 -3.3765051 -3.3758654 -2.0033272 -2.0032553 -2.0032005 -2.0031680 -2.0031340 -2.0030322 -2.0023027 -2.0022943 -2.0022150 -2.0021272 -1.4568886 -0.3970100 -0.3867232 -0.3788555 -0.2475499 -0.1962261 0.2360777 0.2811675 0.2856701 0.3235330 0.3240554 0.3645548 0.3778308 0.4448320 0.4450567 0.4721210 0.4747975 0.4812289 0.5645444 0.5868632 0.6176989 0.6472129 0.7827120 0.7880315 0.8925629 0.9294648 0.9501294 0.9847068 1.0558298 1.0652371 1.0721364 1.0995995 1.1772887 1.1788949 1.1910604 1.2103879 1.2238572 1.2591814 1.2710836 1.2806425 1.3106575 1.3562634 1.3788856 1.4794256 1.5025288 1.6314624 1.6633761 1.7155140 1.7699471 1.7770801 1.8130188 1.8696150 1.8950793 1.9424820 1.9518592 1.9886828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1138.095 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.56000 0.10000 0.54000 2347 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838917 -3.3829972 -3.3820411 -3.3811514 -3.3762768 -3.3760850 -2.0033245 -2.0032877 -2.0031926 -2.0031554 -2.0030412 -2.0030266 -2.0022955 -2.0022755 -2.0021600 -2.0020839 -1.4556199 -0.4318196 -0.3747910 -0.3568764 -0.2318971 -0.2059550 0.2184986 0.2458001 0.3244311 0.3279038 0.3354976 0.3445900 0.4073304 0.4235680 0.4486754 0.4500627 0.4543039 0.4639434 0.5770460 0.6018585 0.6288441 0.6458192 0.7458585 0.8551066 0.8823043 0.8848614 0.9468754 0.9783564 1.0118629 1.0669488 1.1214734 1.1416586 1.1531305 1.1809625 1.1937026 1.2156640 1.2206317 1.2380768 1.2886676 1.3032870 1.3307528 1.4011205 1.4219390 1.4900793 1.5378825 1.5992144 1.6220608 1.6931150 1.7315137 1.7689668 1.8138220 1.8763180 1.9145009 1.9720028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.12000 0.54000 2348 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841871 -3.3830266 -3.3820133 -3.3808599 -3.3763049 -3.3760565 -2.0033242 -2.0032927 -2.0031982 -2.0031522 -2.0030478 -2.0030196 -2.0023135 -2.0022861 -2.0021615 -2.0020982 -1.4555713 -0.4292463 -0.3753234 -0.3596626 -0.2320931 -0.2052312 0.2207296 0.2446393 0.3215434 0.3258512 0.3370963 0.3474317 0.4029393 0.4231398 0.4474967 0.4523955 0.4591416 0.4649530 0.5716909 0.5971341 0.6247351 0.6436704 0.7504977 0.8595355 0.8749512 0.8995496 0.9375181 0.9850689 1.0154341 1.0666529 1.1120419 1.1504357 1.1553178 1.1818137 1.2017683 1.2098457 1.2195298 1.2451698 1.2865204 1.3038231 1.3386483 1.3929332 1.4345331 1.4674149 1.5202721 1.5978424 1.6311754 1.7248356 1.7419740 1.7753322 1.8162963 1.8714166 1.9130764 1.9677688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.14000 0.54000 2349 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844568 -3.3830521 -3.3819874 -3.3805930 -3.3763307 -3.3760303 -2.0033285 -2.0033013 -2.0031892 -2.0031270 -2.0030370 -2.0030072 -2.0023051 -2.0022761 -2.0021560 -2.0021036 -1.4555295 -0.4261346 -0.3759619 -0.3629089 -0.2326567 -0.2041175 0.2224404 0.2445356 0.3177764 0.3247264 0.3382795 0.3502694 0.3989597 0.4229828 0.4458021 0.4550741 0.4635896 0.4660659 0.5674622 0.5899481 0.6226766 0.6412939 0.7555142 0.8588777 0.8720970 0.9155985 0.9303314 0.9859105 1.0203557 1.0680949 1.1024089 1.1526381 1.1675323 1.1814782 1.2039744 1.2094122 1.2217697 1.2526502 1.2851827 1.3046029 1.3429338 1.3854791 1.4424291 1.4510423 1.4994274 1.5972327 1.6499859 1.7368680 1.7614518 1.7777528 1.8268000 1.8684350 1.9136785 1.9637317 1.9828965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.16000 0.54000 2350 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846968 -3.3830762 -3.3819646 -3.3803576 -3.3763542 -3.3760071 -2.0033331 -2.0033044 -2.0031902 -2.0031430 -2.0030497 -2.0029944 -2.0023097 -2.0022913 -2.0021574 -2.0021068 -1.4554944 -0.4225500 -0.3766497 -0.3665681 -0.2334868 -0.2027361 0.2232544 0.2457434 0.3136215 0.3243587 0.3389337 0.3529761 0.3953947 0.4232310 0.4440665 0.4576339 0.4659118 0.4684180 0.5645329 0.5821382 0.6220670 0.6378143 0.7610212 0.8547487 0.8728371 0.9259356 0.9290264 0.9865181 1.0194187 1.0710535 1.1019399 1.1531577 1.1769398 1.1830770 1.1992388 1.2094361 1.2298725 1.2593931 1.2842370 1.3044413 1.3364693 1.3873055 1.4276808 1.4576582 1.4791666 1.6001195 1.6720497 1.7291481 1.7759740 1.7956617 1.8378509 1.8658635 1.9111760 1.9485374 1.9713193 1.9886957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.18000 0.54000 2351 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849030 -3.3830966 -3.3819456 -3.3801552 -3.3763741 -3.3759873 -2.0033294 -2.0033051 -2.0031914 -2.0031520 -2.0030534 -2.0029979 -2.0023179 -2.0022813 -2.0021641 -2.0021005 -1.4554657 -0.4185782 -0.3773386 -0.3705623 -0.2344431 -0.2012523 0.2232675 0.2479756 0.3094940 0.3246564 0.3390198 0.3554084 0.3923021 0.4239602 0.4423072 0.4599598 0.4665652 0.4712257 0.5628955 0.5753298 0.6216164 0.6334859 0.7671610 0.8505900 0.8732061 0.9246479 0.9359766 0.9937135 1.0086788 1.0779308 1.1103424 1.1530357 1.1752756 1.1908934 1.1958899 1.2078756 1.2387108 1.2644534 1.2847797 1.3012472 1.3251111 1.3919775 1.4142805 1.4600956 1.4685303 1.6067791 1.6945660 1.7170595 1.7842127 1.8113707 1.8426598 1.8694825 1.9048210 1.9296869 1.9584993 1.9959874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.20000 0.54000 2352 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850734 -3.3831133 -3.3819299 -3.3799895 -3.3763911 -3.3759715 -2.0033474 -2.0033090 -2.0032076 -2.0031658 -2.0030596 -2.0030042 -2.0023201 -2.0023097 -2.0021811 -2.0021092 -1.4554432 -0.4143398 -0.3780300 -0.3747316 -0.2353849 -0.1998366 0.2228646 0.2506041 0.3057135 0.3255825 0.3385236 0.3574493 0.3897266 0.4251896 0.4404697 0.4619623 0.4668400 0.4730787 0.5620131 0.5707718 0.6197876 0.6296596 0.7740079 0.8457896 0.8739246 0.9258386 0.9367843 0.9898944 1.0121370 1.0854543 1.1237183 1.1520325 1.1686025 1.1939661 1.1957460 1.2089799 1.2445758 1.2668917 1.2861432 1.2944456 1.3194843 1.3841112 1.4079161 1.4556248 1.4740792 1.6172891 1.7039901 1.7172303 1.7901512 1.8035238 1.8435249 1.8762583 1.9097265 1.9190937 1.9479183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.22000 0.54000 2353 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852021 -3.3831258 -3.3819178 -3.3798619 -3.3764033 -3.3759587 -2.0033454 -2.0033066 -2.0032026 -2.0031656 -2.0030802 -2.0030030 -2.0023164 -2.0022966 -2.0021861 -2.0021075 -1.4554266 -0.4100278 -0.3796637 -0.3779095 -0.2361939 -0.1986374 0.2223835 0.2530434 0.3025675 0.3270632 0.3374789 0.3590143 0.3877476 0.4268936 0.4384947 0.4635555 0.4669334 0.4739852 0.5606385 0.5697072 0.6154762 0.6279026 0.7814478 0.8392384 0.8767331 0.9283279 0.9353942 0.9730159 1.0322854 1.0917377 1.1359279 1.1508862 1.1605259 1.1936036 1.1968512 1.2130051 1.2442416 1.2677774 1.2808865 1.2979105 1.3193012 1.3696863 1.3985374 1.4625023 1.4792768 1.6317625 1.6950101 1.7342290 1.7793166 1.7935864 1.8415841 1.8785186 1.9143670 1.9317015 1.9448617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 800.599 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.24000 0.54000 2354 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852889 -3.3831342 -3.3819091 -3.3797763 -3.3764115 -3.3759495 -2.0033359 -2.0032973 -2.0031874 -2.0031661 -2.0030773 -2.0029884 -2.0023268 -2.0022982 -2.0021946 -2.0021049 -1.4554157 -0.4060243 -0.3833715 -0.3785545 -0.2367813 -0.1977714 0.2220024 0.2548786 0.3003022 0.3289236 0.3359842 0.3600607 0.3864004 0.4289712 0.4363516 0.4646649 0.4669301 0.4742501 0.5589507 0.5712334 0.6103750 0.6274533 0.7889040 0.8316774 0.8811928 0.9314949 0.9342359 0.9572895 1.0534728 1.0967126 1.1344781 1.1446039 1.1680363 1.1924496 1.1971696 1.2161377 1.2376245 1.2682923 1.2785496 1.3046904 1.3224114 1.3551317 1.3879652 1.4723170 1.4829046 1.6498688 1.6884625 1.7349856 1.7655874 1.7941943 1.8319474 1.8843238 1.9153583 1.9427333 1.9589904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.26000 0.54000 2355 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853327 -3.3831383 -3.3819051 -3.3797337 -3.3764155 -3.3759457 -2.0033390 -2.0032899 -2.0031853 -2.0031681 -2.0030831 -2.0029956 -2.0023273 -2.0023104 -2.0022042 -2.0021127 -1.4554103 -0.4032448 -0.3861132 -0.3787723 -0.2370893 -0.1973186 0.2217998 0.2558559 0.2991141 0.3307250 0.3343908 0.3605764 0.3857188 0.4311676 0.4341510 0.4652369 0.4669050 0.4742485 0.5579532 0.5729247 0.6069043 0.6273698 0.7945080 0.8257712 0.8848069 0.9336491 0.9363623 0.9447644 1.0699148 1.1003540 1.1225675 1.1419553 1.1815863 1.1913482 1.1937365 1.2164296 1.2320266 1.2681719 1.2790987 1.3087598 1.3294115 1.3420539 1.3811811 1.4785869 1.4846149 1.6695757 1.6833395 1.7152627 1.7726677 1.7918127 1.8241332 1.8871822 1.9180435 1.9526993 1.9646870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.54000 2356 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828760 -3.3827844 -3.3822489 -3.3821562 -3.3762497 -3.3761138 -2.0033313 -2.0032808 -2.0031953 -2.0031670 -2.0030686 -2.0030471 -2.0022905 -2.0022822 -2.0021768 -2.0020890 -1.4559523 -0.4353073 -0.3753392 -0.3506721 -0.2351114 -0.2047902 0.2148473 0.2516973 0.3263643 0.3325970 0.3339593 0.3364500 0.4153848 0.4339470 0.4383910 0.4434017 0.4545518 0.4645272 0.5994014 0.6123943 0.6204486 0.6781038 0.7328347 0.8136845 0.8637061 0.9185017 0.9410911 0.9781654 0.9854122 1.0814101 1.0895239 1.1472892 1.1588732 1.1887976 1.1904521 1.2097390 1.2226298 1.2613929 1.2995711 1.3002383 1.3197719 1.3442138 1.4238169 1.5213271 1.5370101 1.5911684 1.6205654 1.6522700 1.7006307 1.7577805 1.8222666 1.9377139 1.9517208 1.9679339 1.9745359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.54000 2357 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831773 -3.3827908 -3.3822409 -3.3818556 -3.3762834 -3.3760808 -2.0033224 -2.0032735 -2.0031972 -2.0031563 -2.0030542 -2.0030348 -2.0022953 -2.0022758 -2.0021769 -2.0020902 -1.4560312 -0.4340300 -0.3762092 -0.3510672 -0.2360393 -0.2041607 0.2170002 0.2512249 0.3247422 0.3310798 0.3334448 0.3387944 0.4107517 0.4352532 0.4414708 0.4458412 0.4544215 0.4663089 0.5971314 0.6114278 0.6227498 0.6765554 0.7334946 0.8158704 0.8665372 0.9115012 0.9406949 0.9770073 0.9829446 1.0773648 1.0983811 1.1507859 1.1653431 1.1860937 1.1890650 1.2126907 1.2218276 1.2534707 1.2956064 1.3002589 1.3206684 1.3590687 1.4212445 1.4931819 1.5363301 1.5770289 1.6128614 1.6831651 1.6987784 1.7817784 1.8225481 1.9298970 1.9482545 1.9608131 1.9839999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1274.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.58000 0.54000 2358 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835060 -3.3827611 -3.3822700 -3.3815280 -3.3763158 -3.3760492 -2.0033232 -2.0032810 -2.0031973 -2.0031580 -2.0030671 -2.0030325 -2.0022943 -2.0022734 -2.0021795 -2.0020900 -1.4561112 -0.4321130 -0.3772829 -0.3520289 -0.2370040 -0.2034670 0.2200844 0.2503311 0.3230527 0.3288241 0.3331015 0.3415695 0.4060477 0.4341086 0.4470116 0.4488326 0.4545005 0.4682510 0.5930731 0.6086527 0.6265365 0.6721863 0.7348808 0.8223661 0.8711576 0.9005316 0.9409833 0.9693730 0.9908414 1.0691728 1.1156590 1.1486330 1.1683043 1.1822109 1.1920413 1.2167910 1.2198922 1.2434611 1.2919901 1.2996687 1.3242955 1.3763542 1.4169340 1.4682615 1.5309221 1.5622704 1.6129415 1.6973465 1.7166920 1.7911859 1.8347788 1.9193797 1.9401320 1.9567255 1.9840624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 961.256 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.60000 0.54000 2359 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838202 -3.3827306 -3.3822991 -3.3812147 -3.3763465 -3.3760188 -2.0033261 -2.0032744 -2.0032040 -2.0031502 -2.0030666 -2.0030271 -2.0022920 -2.0022672 -2.0021794 -2.0020969 -1.4561906 -0.4295860 -0.3785046 -0.3535604 -0.2380252 -0.2026897 0.2238667 0.2493648 0.3214205 0.3256949 0.3330918 0.3445856 0.4014757 0.4330625 0.4511400 0.4520520 0.4560857 0.4702234 0.5880764 0.6054775 0.6289486 0.6671398 0.7368337 0.8306798 0.8779716 0.8902485 0.9346110 0.9692819 1.0008854 1.0620390 1.1333064 1.1451419 1.1591344 1.1788145 1.2022218 1.2171140 1.2194495 1.2388238 1.2887204 1.2992579 1.3304238 1.3830477 1.4178937 1.4485681 1.5140098 1.5594317 1.6184652 1.6991414 1.7481386 1.7862116 1.8560344 1.9091364 1.9349133 1.9514521 1.9767023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.54000 2360 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841148 -3.3827023 -3.3823266 -3.3809223 -3.3763752 -3.3759905 -2.0033274 -2.0032686 -2.0032033 -2.0031500 -2.0030704 -2.0030228 -2.0023086 -2.0022745 -2.0021792 -2.0021035 -1.4562677 -0.4264921 -0.3798096 -0.3556587 -0.2391116 -0.2018192 0.2279130 0.2488363 0.3198344 0.3220184 0.3331413 0.3477423 0.3971424 0.4323284 0.4521169 0.4553101 0.4605014 0.4721264 0.5831524 0.6009295 0.6300169 0.6626266 0.7393015 0.8383487 0.8812138 0.8880254 0.9247631 0.9747546 1.0119627 1.0566498 1.1374205 1.1410393 1.1565790 1.1751102 1.2078252 1.2184509 1.2189207 1.2414563 1.2859091 1.2986043 1.3360925 1.3749084 1.4298771 1.4335047 1.4928429 1.5624139 1.6300198 1.7013832 1.7758748 1.7780250 1.8734543 1.9002993 1.9328305 1.9438685 1.9706905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.54000 2361 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843839 -3.3826761 -3.3823521 -3.3806548 -3.3764012 -3.3759648 -2.0033240 -2.0032795 -2.0031996 -2.0031426 -2.0030832 -2.0030246 -2.0023072 -2.0022703 -2.0021801 -2.0021149 -1.4563404 -0.4228876 -0.3811292 -0.3583075 -0.2402480 -0.2008675 0.2314839 0.2494932 0.3167999 0.3195911 0.3330484 0.3509200 0.3931296 0.4319896 0.4519903 0.4585633 0.4652470 0.4738985 0.5790088 0.5946740 0.6305809 0.6584194 0.7423089 0.8435505 0.8780443 0.8918784 0.9225888 0.9807998 1.0226499 1.0531644 1.1228280 1.1365025 1.1691738 1.1720815 1.2041231 1.2163470 1.2286452 1.2470664 1.2834142 1.2972141 1.3316791 1.3737519 1.4194299 1.4442848 1.4732007 1.5672283 1.6478818 1.7029559 1.7658540 1.8016277 1.8832344 1.8946365 1.9178969 1.9434265 1.9717646 1.9849159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.54000 2362 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846228 -3.3826528 -3.3823745 -3.3804183 -3.3764246 -3.3759418 -2.0033339 -2.0032770 -2.0031986 -2.0031453 -2.0030891 -2.0030276 -2.0023096 -2.0022812 -2.0021871 -2.0021153 -1.4564070 -0.4188465 -0.3823945 -0.3614724 -0.2413931 -0.1998730 0.2337625 0.2520808 0.3120926 0.3188856 0.3326994 0.3539730 0.3894943 0.4321155 0.4515282 0.4616342 0.4692138 0.4755359 0.5761046 0.5874351 0.6309712 0.6538821 0.7459742 0.8445805 0.8784429 0.8882155 0.9346152 0.9856340 1.0291341 1.0516308 1.1113332 1.1319624 1.1658221 1.1830559 1.1988536 1.2142906 1.2376994 1.2524005 1.2811409 1.2932172 1.3187026 1.3849818 1.4060412 1.4511995 1.4628962 1.5735529 1.6705868 1.7022713 1.7573253 1.8163001 1.8875724 1.8885974 1.8991147 1.9346895 1.9612939 1.9880971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.54000 2363 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848287 -3.3826329 -3.3823939 -3.3802153 -3.3764449 -3.3759227 -2.0033413 -2.0032723 -2.0032026 -2.0031620 -2.0031065 -2.0030320 -2.0023155 -2.0022824 -2.0021948 -2.0021223 -1.4564656 -0.4144657 -0.3835404 -0.3650926 -0.2424872 -0.1988944 0.2346934 0.2565098 0.3069648 0.3188457 0.3320234 0.3567486 0.3863158 0.4327693 0.4507627 0.4643979 0.4719962 0.4770630 0.5747188 0.5803170 0.6305463 0.6492218 0.7504981 0.8396356 0.8814912 0.8873202 0.9525468 0.9896149 1.0250068 1.0531627 1.1084675 1.1278563 1.1604568 1.1900406 1.1958881 1.2127016 1.2446799 1.2551252 1.2771496 1.2863350 1.3105339 1.3895961 1.3992186 1.4458177 1.4712530 1.5816670 1.6929012 1.7012112 1.7529652 1.8185006 1.8640202 1.8814281 1.8997715 1.9276590 1.9547247 1.9992958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.54000 2364 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3826163 -3.3824098 -3.3800484 -3.3764614 -3.3759061 -2.0033210 -2.0032684 -2.0031965 -2.0031625 -2.0031062 -2.0030237 -2.0023150 -2.0022747 -2.0022019 -2.0021132 -1.4565147 -0.4098828 -0.3845047 -0.3690635 -0.2434630 -0.1980002 0.2349036 0.2619709 0.3016472 0.3193996 0.3309991 0.3591040 0.3836755 0.4339914 0.4496265 0.4667527 0.4735612 0.4784074 0.5736550 0.5755064 0.6279460 0.6458104 0.7561126 0.8295295 0.8865007 0.8922492 0.9696035 0.9958263 1.0110452 1.0568312 1.1098635 1.1277760 1.1530364 1.1875672 1.2003713 1.2121463 1.2459941 1.2543232 1.2721021 1.2844698 1.3077667 1.3769238 1.3995228 1.4526157 1.4806571 1.5919865 1.6892378 1.7237976 1.7520639 1.8077529 1.8383135 1.8694294 1.9040006 1.9277340 1.9586850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.72000 0.54000 2365 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851258 -3.3826037 -3.3824215 -3.3799208 -3.3764738 -3.3758937 -2.0033180 -2.0032548 -2.0031892 -2.0031684 -2.0031091 -2.0030013 -2.0023006 -2.0022839 -2.0022090 -2.0021141 -1.4565528 -0.4053181 -0.3852240 -0.3732013 -0.2442569 -0.1972592 0.2348711 0.2677862 0.2962451 0.3205048 0.3296227 0.3609180 0.3816557 0.4357768 0.4480308 0.4686097 0.4742503 0.4793695 0.5691305 0.5771030 0.6227944 0.6444739 0.7630060 0.8171800 0.8918252 0.9017396 0.9784836 0.9923016 1.0114354 1.0608079 1.1064372 1.1280437 1.1504208 1.1853842 1.2023630 1.2121637 1.2371499 1.2562766 1.2717550 1.2846736 1.3078696 1.3645411 1.3931607 1.4671724 1.4897095 1.6047561 1.6812481 1.7447125 1.7518474 1.7886558 1.8206199 1.8620674 1.9044512 1.9303005 1.9693508 1.9920988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 916.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.74000 0.54000 2366 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852131 -3.3825954 -3.3824300 -3.3798357 -3.3764823 -3.3758856 -2.0033335 -2.0032556 -2.0031878 -2.0031735 -2.0031229 -2.0030259 -2.0023105 -2.0022972 -2.0022134 -2.0021269 -1.4565788 -0.4011981 -0.3856203 -0.3771350 -0.2448167 -0.1967301 0.2348030 0.2735775 0.2908352 0.3220639 0.3279370 0.3621179 0.3803057 0.4380329 0.4459541 0.4698827 0.4744490 0.4799085 0.5659596 0.5798674 0.6169262 0.6443063 0.7712622 0.8045419 0.8957383 0.9146978 0.9729927 0.9813034 1.0329032 1.0643797 1.0984619 1.1167641 1.1614886 1.1845687 1.2006568 1.2096060 1.2295712 1.2577839 1.2735804 1.2834901 1.3100848 1.3541066 1.3869383 1.4781801 1.4991628 1.6195124 1.6728885 1.7359096 1.7624889 1.7813767 1.8095272 1.8598946 1.9019531 1.9357124 1.9763708 1.9819920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.54000 2367 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852569 -3.3825915 -3.3824346 -3.3797930 -3.3764867 -3.3758817 -2.0033440 -2.0032579 -2.0031972 -2.0031776 -2.0031250 -2.0030354 -2.0023143 -2.0023088 -2.0022187 -2.0021326 -1.4565920 -0.3984525 -0.3856462 -0.3799643 -0.2451059 -0.1964543 0.2347631 0.2789990 0.2856288 0.3238791 0.3260796 0.3627040 0.3796347 0.4405231 0.4435707 0.4705336 0.4744622 0.4801323 0.5643882 0.5821784 0.6128432 0.6444011 0.7806639 0.7927741 0.8978045 0.9282530 0.9564525 0.9818212 1.0534990 1.0681918 1.0835440 1.1088448 1.1750724 1.1837142 1.1940728 1.2073239 1.2268439 1.2583390 1.2762780 1.2811060 1.3127273 1.3475846 1.3833939 1.4829059 1.5060556 1.6334213 1.6646012 1.7220527 1.7680410 1.7816092 1.8060147 1.8607734 1.8994525 1.9429684 1.9628488 1.9903655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.10000 0.56000 2368 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840243 -3.3828372 -3.3821988 -3.3810186 -3.3763084 -3.3760540 -2.0033215 -2.0032968 -2.0031898 -2.0031524 -2.0030533 -2.0030223 -2.0023117 -2.0022693 -2.0021670 -2.0020947 -1.4557523 -0.4302998 -0.3757398 -0.3571456 -0.2328399 -0.2059386 0.2204933 0.2479578 0.3223852 0.3250327 0.3351264 0.3465176 0.4039439 0.4259055 0.4497248 0.4513341 0.4567674 0.4650155 0.5748728 0.6024819 0.6288109 0.6488518 0.7480731 0.8522556 0.8826171 0.8913397 0.9425484 0.9775079 1.0095631 1.0608234 1.1170346 1.1434510 1.1442842 1.1823988 1.1988731 1.2142455 1.2202603 1.2448715 1.2886651 1.3028716 1.3332145 1.3964970 1.4257691 1.4676944 1.5276506 1.5933050 1.6286016 1.7221380 1.7344707 1.7758778 1.8263312 1.8713716 1.9180120 1.9618351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.12000 0.56000 2369 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843076 -3.3828646 -3.3821719 -3.3807384 -3.3763356 -3.3760268 -2.0033270 -2.0032935 -2.0031939 -2.0031425 -2.0030602 -2.0030163 -2.0023070 -2.0022764 -2.0021615 -2.0021080 -1.4557373 -0.4273304 -0.3764741 -0.3600338 -0.2335469 -0.2048941 0.2226844 0.2476771 0.3185324 0.3237441 0.3361752 0.3495751 0.3996950 0.4255894 0.4484751 0.4541681 0.4617247 0.4660691 0.5709258 0.5961438 0.6259796 0.6469101 0.7527451 0.8567345 0.8748073 0.9065623 0.9327130 0.9808510 1.0156266 1.0612565 1.1037647 1.1436580 1.1587055 1.1805017 1.2085602 1.2095724 1.2198930 1.2516270 1.2866671 1.3032853 1.3396953 1.3879633 1.4357614 1.4488122 1.5053151 1.5936927 1.6453515 1.7368233 1.7539363 1.7782042 1.8358449 1.8677100 1.9166107 1.9579538 1.9907819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.14000 0.56000 2370 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845625 -3.3828889 -3.3821474 -3.3804869 -3.3763601 -3.3760021 -2.0033295 -2.0032932 -2.0031884 -2.0031342 -2.0030499 -2.0030129 -2.0023072 -2.0022862 -2.0021598 -2.0021090 -1.4557260 -0.4238578 -0.3772653 -0.3633886 -0.2345599 -0.2035048 0.2241095 0.2485659 0.3141085 0.3232283 0.3368863 0.3525572 0.3958389 0.4256555 0.4470025 0.4570083 0.4659961 0.4671472 0.5681085 0.5882870 0.6249540 0.6442314 0.7577403 0.8568216 0.8714101 0.9188296 0.9280529 0.9811760 1.0195888 1.0628026 1.0970634 1.1442593 1.1728370 1.1773412 1.2049317 1.2122502 1.2256660 1.2585385 1.2855105 1.3034988 1.3390507 1.3839672 1.4297659 1.4477573 1.4828069 1.5966424 1.6667819 1.7340394 1.7674822 1.7940143 1.8458877 1.8662246 1.9132925 1.9511261 1.9769564 1.9926526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 829.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.64000 0.16000 0.56000 2371 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847856 -3.3829107 -3.3821259 -3.3802670 -3.3763818 -3.3759805 -2.0033297 -2.0032914 -2.0031861 -2.0031427 -2.0030607 -2.0029913 -2.0023053 -2.0022839 -2.0021588 -2.0021063 -1.4557179 -0.4199589 -0.3780560 -0.3671525 -0.2357300 -0.2019409 0.2246389 0.2506158 0.3095908 0.3233246 0.3371560 0.3553229 0.3924231 0.4261906 0.4454761 0.4596379 0.4674177 0.4699642 0.5665174 0.5806166 0.6249937 0.6402878 0.7632300 0.8530078 0.8714207 0.9176804 0.9363799 0.9849297 1.0132284 1.0675472 1.1011078 1.1447507 1.1731597 1.1845087 1.2008732 1.2112360 1.2349948 1.2646603 1.2851353 1.3013941 1.3293119 1.3894905 1.4144300 1.4544282 1.4649833 1.6025205 1.6897468 1.7230968 1.7768576 1.8123919 1.8468798 1.8721316 1.9060845 1.9341809 1.9668244 1.9913005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 694.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.18000 0.56000 2372 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849742 -3.3829292 -3.3821086 -3.3800821 -3.3763999 -3.3759629 -2.0033404 -2.0032943 -2.0032006 -2.0031540 -2.0030567 -2.0030011 -2.0023089 -2.0022757 -2.0021609 -2.0021037 -1.4557123 -0.4157378 -0.3787984 -0.3712319 -0.2369037 -0.2003832 0.2245372 0.2533621 0.3052832 0.3240181 0.3369372 0.3577237 0.3894997 0.4272360 0.4438695 0.4619599 0.4678907 0.4723941 0.5658932 0.5745032 0.6251727 0.6354116 0.7693807 0.8474349 0.8722149 0.9169176 0.9411098 0.9944707 1.0009719 1.0746721 1.1127610 1.1445550 1.1674944 1.1909262 1.1989847 1.2105559 1.2424696 1.2683214 1.2864002 1.2943618 1.3211995 1.3905913 1.4039575 1.4488907 1.4659969 1.6112071 1.7090534 1.7137198 1.7858107 1.8131169 1.8415471 1.8809242 1.9052770 1.9224976 1.9527697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.20000 0.56000 2373 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851236 -3.3829438 -3.3820946 -3.3799356 -3.3764150 -3.3759483 -2.0033489 -2.0032961 -2.0032026 -2.0031637 -2.0030859 -2.0030083 -2.0023175 -2.0023001 -2.0021884 -2.0021120 -1.4557087 -0.4113499 -0.3794802 -0.3754486 -0.2379492 -0.1989942 0.2241712 0.2562016 0.3014665 0.3252800 0.3362098 0.3596531 0.3871417 0.4287876 0.4421170 0.4638769 0.4681646 0.4737292 0.5648586 0.5716889 0.6240672 0.6311557 0.7762721 0.8399802 0.8745604 0.9186680 0.9413813 0.9798044 1.0168328 1.0814029 1.1256676 1.1445732 1.1596091 1.1914450 1.2002286 1.2120396 1.2455221 1.2692574 1.2819714 1.2927774 1.3192652 1.3778684 1.3973803 1.4514915 1.4716025 1.6232051 1.6997176 1.7320922 1.7891885 1.7942090 1.8404763 1.8806813 1.9123154 1.9287138 1.9439017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.22000 0.56000 2374 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852317 -3.3829540 -3.3820842 -3.3798288 -3.3764250 -3.3759372 -2.0033283 -2.0032757 -2.0031937 -2.0031608 -2.0030898 -2.0030054 -2.0023199 -2.0023042 -2.0021792 -2.0021154 -1.4557066 -0.4070677 -0.3805624 -0.3790371 -0.2387649 -0.1979056 0.2237928 0.2586247 0.2984290 0.3270045 0.3349990 0.3610378 0.3854205 0.4307847 0.4401569 0.4653150 0.4683341 0.4741852 0.5626454 0.5725970 0.6201761 0.6296871 0.7837513 0.8311257 0.8788190 0.9219696 0.9403807 0.9627535 1.0378650 1.0873937 1.1293540 1.1422392 1.1597835 1.1919105 1.2004832 1.2147506 1.2410923 1.2691905 1.2774939 1.2978205 1.3213161 1.3633961 1.3874505 1.4619458 1.4758814 1.6384281 1.6918751 1.7432620 1.7676005 1.7961170 1.8333903 1.8864043 1.9111229 1.9413147 1.9504197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.24000 0.56000 2375 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852971 -3.3829606 -3.3820780 -3.3797648 -3.3764314 -3.3759306 -2.0033353 -2.0032786 -2.0031859 -2.0031681 -2.0030930 -2.0030194 -2.0023199 -2.0023131 -2.0022008 -2.0021143 -1.4557054 -0.4034917 -0.3835092 -0.3799099 -0.2392814 -0.1972137 0.2235315 0.2602503 0.2964491 0.3289852 0.3333888 0.3618572 0.3843742 0.4330909 0.4379580 0.4661993 0.4684283 0.4741798 0.5609481 0.5745168 0.6160637 0.6295639 0.7909712 0.8226191 0.8833734 0.9266292 0.9394354 0.9480515 1.0570047 1.0929214 1.1221527 1.1335920 1.1738907 1.1914970 1.1987538 1.2157934 1.2332600 1.2695150 1.2771910 1.3015092 1.3268602 1.3497209 1.3791012 1.4714609 1.4780992 1.6560853 1.6861760 1.7267548 1.7718620 1.7943721 1.8247650 1.8937245 1.9105449 1.9481433 1.9647793 1.9965887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1185.235 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.74000 0.26000 0.56000 2376 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853189 -3.3829626 -3.3820756 -3.3797428 -3.3764335 -3.3759276 -2.0033117 -2.0032779 -2.0031833 -2.0031666 -2.0030884 -2.0030116 -2.0023161 -2.0022974 -2.0021877 -2.0021016 -1.4557051 -0.4019378 -0.3849999 -0.3800556 -0.2394578 -0.1969763 0.2234407 0.2608236 0.2957598 0.3304848 0.3320270 0.3621289 0.3840276 0.4353140 0.4358002 0.4665026 0.4684624 0.4741225 0.5603644 0.5754380 0.6143692 0.6295918 0.7946899 0.8184024 0.8854263 0.9313714 0.9378210 0.9407437 1.0659835 1.0972178 1.1136796 1.1312382 1.1854092 1.1880254 1.1969646 1.2154052 1.2304320 1.2697378 1.2778167 1.3027164 1.3337698 1.3402151 1.3760350 1.4758868 1.4780404 1.6683197 1.6823673 1.7141579 1.7800866 1.7898331 1.8214731 1.8962760 1.9109021 1.9568390 1.9648515 1.9929291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.56000 2377 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827203 -3.3826277 -3.3824058 -3.3823124 -3.3762158 -3.3761473 -2.0033291 -2.0032830 -2.0031956 -2.0031665 -2.0030632 -2.0030397 -2.0022910 -2.0022835 -2.0021754 -2.0020842 -1.4558937 -0.4360159 -0.3747856 -0.3505859 -0.2344639 -0.2051776 0.2135468 0.2518397 0.3278290 0.3334723 0.3343421 0.3347150 0.4198164 0.4294432 0.4388216 0.4416532 0.4545552 0.4634395 0.5989994 0.6125312 0.6209891 0.6778609 0.7321590 0.8139586 0.8622756 0.9204828 0.9423888 0.9775445 0.9902200 1.0790723 1.0930156 1.1381222 1.1573914 1.1902462 1.1905360 1.2098741 1.2232754 1.2649785 1.3011395 1.3018360 1.3185704 1.3371821 1.4248017 1.5375601 1.5517142 1.5906525 1.6241568 1.6378272 1.7024227 1.7344646 1.8229519 1.9392609 1.9472750 1.9740332 1.9746761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.794 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.56000 2378 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830245 -3.3826344 -3.3823985 -3.3820085 -3.3762495 -3.3761138 -2.0033300 -2.0032815 -2.0031954 -2.0031547 -2.0030585 -2.0030383 -2.0022906 -2.0022822 -2.0021753 -2.0020900 -1.4559346 -0.4351876 -0.3753476 -0.3509229 -0.2352216 -0.2044556 0.2148579 0.2511052 0.3265669 0.3331823 0.3334999 0.3366555 0.4151002 0.4323506 0.4399161 0.4437238 0.4541085 0.4648791 0.6009348 0.6079198 0.6227421 0.6766123 0.7320636 0.8159213 0.8634763 0.9143973 0.9424523 0.9811284 0.9847331 1.0783946 1.0962853 1.1469114 1.1613572 1.1879758 1.1899951 1.2111414 1.2228722 1.2596520 1.2971756 1.3025780 1.3172527 1.3493097 1.4224185 1.5213801 1.5363295 1.5892771 1.6194703 1.6520583 1.7008531 1.7608874 1.8189686 1.9331524 1.9506543 1.9640659 1.9837502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.56000 2379 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833594 -3.3826043 -3.3824281 -3.3816751 -3.3762827 -3.3760813 -2.0033264 -2.0032790 -2.0031999 -2.0031585 -2.0030557 -2.0030357 -2.0022958 -2.0022791 -2.0021761 -2.0020896 -1.4559782 -0.4337052 -0.3761452 -0.3518210 -0.2359849 -0.2037038 0.2172068 0.2498910 0.3248872 0.3314362 0.3336117 0.3391793 0.4102200 0.4320984 0.4443894 0.4464787 0.4537000 0.4666059 0.5984173 0.6046460 0.6257039 0.6719379 0.7328580 0.8226690 0.8663786 0.9034071 0.9456979 0.9753388 0.9893315 1.0704679 1.1108741 1.1517364 1.1666003 1.1850371 1.1892141 1.2148263 1.2215815 1.2480267 1.2930578 1.3014911 1.3200678 1.3690580 1.4179408 1.4930937 1.5333913 1.5778446 1.6109364 1.6828944 1.7021107 1.7844949 1.8175145 1.9239244 1.9481334 1.9545357 1.9896280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.56000 2380 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836827 -3.3825733 -3.3824585 -3.3813535 -3.3763142 -3.3760502 -2.0033280 -2.0032792 -2.0032045 -2.0031495 -2.0030614 -2.0030291 -2.0022941 -2.0022699 -2.0021783 -2.0020971 -1.4560236 -0.4315925 -0.3771339 -0.3532803 -0.2367655 -0.2029190 0.2204535 0.2484816 0.3231153 0.3287054 0.3341148 0.3419876 0.4054615 0.4311070 0.4488908 0.4496921 0.4541289 0.4684566 0.5918586 0.6038998 0.6275370 0.6661568 0.7343126 0.8317499 0.8717027 0.8923596 0.9448966 0.9710825 0.9986465 1.0625264 1.1280217 1.1511636 1.1653531 1.1815083 1.1955820 1.2185046 1.2197350 1.2376026 1.2893572 1.3006645 1.3263902 1.3856639 1.4137989 1.4678461 1.5244228 1.5676315 1.6114357 1.7001326 1.7195230 1.7904095 1.8303116 1.9156603 1.9405123 1.9500711 1.9844241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 987.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.60000 0.56000 2381 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839885 -3.3825441 -3.3824873 -3.3810496 -3.3763438 -3.3760208 -2.0033300 -2.0032736 -2.0032041 -2.0031492 -2.0030643 -2.0030242 -2.0023021 -2.0022651 -2.0021779 -2.0020984 -1.4560696 -0.4288843 -0.3782560 -0.3552965 -0.2375837 -0.2020857 0.2243120 0.2472754 0.3213984 0.3252876 0.3345891 0.3449880 0.4009472 0.4302174 0.4506546 0.4526849 0.4576645 0.4703263 0.5852727 0.6015835 0.6279398 0.6610298 0.7363586 0.8401129 0.8791999 0.8848896 0.9364130 0.9750143 1.0089059 1.0565223 1.1425726 1.1457813 1.1591087 1.1789604 1.2057143 1.2150207 1.2202277 1.2361098 1.2862480 1.3001534 1.3340779 1.3853969 1.4216474 1.4468302 1.5077546 1.5648698 1.6191113 1.7036649 1.7506511 1.7832859 1.8500736 1.9082275 1.9381627 1.9421880 1.9749533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.920 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.62000 0.56000 2382 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842708 -3.3825169 -3.3825140 -3.3807693 -3.3763710 -3.3759935 -2.0033219 -2.0032691 -2.0032010 -2.0031431 -2.0030699 -2.0030230 -2.0023045 -2.0022738 -2.0021765 -2.0021052 -1.4561147 -0.4256283 -0.3794463 -0.3578555 -0.2384489 -0.2011972 0.2282402 0.2468556 0.3193112 0.3219025 0.3348329 0.3480697 0.3967480 0.4296378 0.4504421 0.4558703 0.4625448 0.4721267 0.5795371 0.5967564 0.6278136 0.6567296 0.7390327 0.8453518 0.8786403 0.8913536 0.9280019 0.9809440 1.0194394 1.0530629 1.1323812 1.1455659 1.1656825 1.1770709 1.2058814 1.2148529 1.2236291 1.2413744 1.2834650 1.2995526 1.3376104 1.3784311 1.4280569 1.4382894 1.4888208 1.5664202 1.6337979 1.7058608 1.7726565 1.7808583 1.8652412 1.9015609 1.9279185 1.9433572 1.9667403 1.9978700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1230.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 805.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.56000 2383 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845254 -3.3825384 -3.3824921 -3.3805173 -3.3763958 -3.3759691 -2.0033253 -2.0032816 -2.0031992 -2.0031441 -2.0030623 -2.0030186 -2.0023055 -2.0022811 -2.0021778 -2.0021118 -1.4561576 -0.4218876 -0.3806374 -0.3609281 -0.2393490 -0.2002667 0.2313523 0.2480619 0.3153968 0.3202594 0.3347446 0.3510928 0.3929208 0.4294599 0.4498274 0.4589528 0.4669698 0.4737972 0.5750799 0.5900115 0.6277497 0.6524775 0.7424551 0.8466493 0.8788610 0.8961344 0.9299165 0.9854420 1.0283230 1.0518637 1.1188752 1.1422755 1.1713870 1.1806763 1.2004828 1.2128764 1.2328907 1.2474600 1.2812747 1.2979161 1.3285619 1.3837202 1.4128759 1.4519689 1.4720351 1.5704693 1.6542242 1.7060442 1.7644119 1.8035926 1.8757585 1.8958462 1.9096594 1.9383538 1.9639191 1.9804959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.624 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.56000 2384 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847486 -3.3825598 -3.3824707 -3.3802974 -3.3764177 -3.3759482 -2.0033377 -2.0032790 -2.0031988 -2.0031566 -2.0030926 -2.0030240 -2.0023091 -2.0022831 -2.0021926 -2.0021163 -1.4561968 -0.4177437 -0.3817635 -0.3644654 -0.2402478 -0.1993317 0.2329785 0.2514379 0.3104507 0.3197842 0.3342606 0.3539112 0.3895272 0.4297586 0.4489653 0.4617991 0.4704016 0.4753303 0.5722304 0.5826958 0.6271999 0.6480512 0.7468034 0.8439107 0.8812724 0.8957836 0.9441587 0.9884533 1.0302350 1.0528569 1.1122529 1.1380689 1.1680087 1.1898469 1.1952685 1.2103840 1.2412401 1.2515999 1.2795135 1.2926948 1.3162497 1.3909952 1.4030778 1.4557485 1.4682666 1.5769455 1.6783870 1.7025787 1.7591843 1.8156715 1.8732288 1.8885083 1.9014295 1.9205969 1.9552369 1.9902721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.56000 2385 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849359 -3.3825774 -3.3824526 -3.3801125 -3.3764361 -3.3759300 -2.0033400 -2.0032732 -2.0031996 -2.0031620 -2.0031005 -2.0030184 -2.0023286 -2.0022768 -2.0022012 -2.0021106 -1.4562310 -0.4133061 -0.3827633 -0.3683847 -0.2410926 -0.1984460 0.2334697 0.2564343 0.3051622 0.3199880 0.3333693 0.3563866 0.3866344 0.4305906 0.4478142 0.4643048 0.4726104 0.4767173 0.5712024 0.5759594 0.6249019 0.6443616 0.7522713 0.8367098 0.8851982 0.8984094 0.9613633 0.9925372 1.0207302 1.0568826 1.1147005 1.1346181 1.1615571 1.1908770 1.1969894 1.2094337 1.2460637 1.2527457 1.2780999 1.2857633 1.3102513 1.3791261 1.4072353 1.4561492 1.4776814 1.5861511 1.6947182 1.7054534 1.7580533 1.8147553 1.8500572 1.8725213 1.9068949 1.9226146 1.9492768 1.9988268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.70000 0.56000 2386 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850852 -3.3825916 -3.3824380 -3.3799649 -3.3764509 -3.3759155 -2.0033270 -2.0032713 -2.0031941 -2.0031681 -2.0031037 -2.0029989 -2.0023047 -2.0022998 -2.0022074 -2.0021159 -1.4562590 -0.4087381 -0.3835810 -0.3725479 -0.2418256 -0.1976720 0.2334977 0.2621321 0.2997573 0.3207939 0.3320773 0.3583974 0.3843202 0.4319713 0.4462885 0.4663696 0.4737407 0.4778330 0.5703588 0.5721198 0.6200985 0.6424064 0.7589887 0.8260881 0.8914209 0.9043236 0.9727714 1.0024058 1.0058571 1.0618137 1.1178146 1.1342948 1.1532660 1.1893883 1.1986637 1.2106486 1.2411146 1.2550955 1.2760110 1.2850392 1.3086596 1.3651059 1.4030554 1.4686871 1.4868500 1.5982895 1.6868808 1.7301249 1.7580558 1.7993279 1.8290044 1.8595447 1.9050318 1.9358849 1.9530030 1.9971716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.56000 2387 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826020 -3.3824276 -3.3798579 -3.3764612 -3.3759053 -2.0033323 -2.0032692 -2.0031915 -2.0031715 -2.0031085 -2.0030042 -2.0023047 -2.0022945 -2.0022093 -2.0021223 -1.4562798 -0.4043251 -0.3841587 -0.3767003 -0.2423926 -0.1970698 0.2334178 0.2678686 0.2944386 0.3221216 0.3304393 0.3598539 0.3826461 0.4338543 0.4443556 0.4679087 0.4741823 0.4785531 0.5664294 0.5743810 0.6138907 0.6418009 0.7669384 0.8141051 0.8979542 0.9132919 0.9760371 0.9855206 1.0245336 1.0662695 1.1133053 1.1282806 1.1564701 1.1891155 1.1981469 1.2092121 1.2334055 1.2574051 1.2760760 1.2863992 1.3098534 1.3523361 1.3957548 1.4816464 1.4968893 1.6133181 1.6783441 1.7486771 1.7525606 1.7842093 1.8140802 1.8537421 1.9034968 1.9388280 1.9683632 1.9889289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 968.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.74000 0.56000 2388 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852599 -3.3826084 -3.3824219 -3.3797941 -3.3764674 -3.3758994 -2.0033466 -2.0032619 -2.0032004 -2.0031768 -2.0031171 -2.0030334 -2.0023161 -2.0023075 -2.0022153 -2.0021293 -1.4562926 -0.4006835 -0.3844154 -0.3802854 -0.2427510 -0.1966877 0.2333516 0.2729786 0.2896438 0.3237809 0.3286116 0.3607202 0.3816387 0.4360434 0.4421488 0.4688503 0.4742810 0.4789182 0.5640614 0.5771877 0.6083589 0.6417187 0.7756810 0.8025314 0.9021360 0.9253811 0.9664827 0.9777466 1.0470378 1.0700561 1.0993055 1.1199486 1.1693701 1.1887732 1.1962604 1.2032984 1.2296270 1.2582162 1.2783179 1.2854174 1.3135630 1.3420428 1.3901679 1.4879552 1.5070120 1.6302760 1.6692569 1.7320507 1.7638292 1.7838739 1.8032441 1.8526286 1.9022969 1.9423804 1.9670709 1.9944395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.56000 2389 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852819 -3.3826102 -3.3824197 -3.3797723 -3.3764690 -3.3758974 -2.0033368 -2.0032615 -2.0031916 -2.0031665 -2.0031156 -2.0030313 -2.0023177 -2.0022981 -2.0022137 -2.0021268 -1.4562969 -0.3991204 -0.3843670 -0.3819648 -0.2428736 -0.1965565 0.2333286 0.2755512 0.2871856 0.3249582 0.3273853 0.3610075 0.3813031 0.4375467 0.4406461 0.4691745 0.4742891 0.4790278 0.5632793 0.5785880 0.6060007 0.6417323 0.7815515 0.7956621 0.9034956 0.9342106 0.9558897 0.9776906 1.0605109 1.0761053 1.0831253 1.1176890 1.1805187 1.1852663 1.1932276 1.2008563 1.2291531 1.2584089 1.2808011 1.2836734 1.3163454 1.3373343 1.3881483 1.4897311 1.5112242 1.6420316 1.6618240 1.7231426 1.7683429 1.7849872 1.7996146 1.8529462 1.9018696 1.9464224 1.9598261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 615.675 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.10000 0.58000 2390 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841508 -3.3826759 -3.3823577 -3.3808911 -3.3763397 -3.3760235 -2.0033175 -2.0032928 -2.0031884 -2.0031531 -2.0030634 -2.0030213 -2.0023115 -2.0022814 -2.0021688 -2.0020994 -1.4559188 -0.4283736 -0.3768989 -0.3574842 -0.2342389 -0.2057238 0.2228398 0.2507531 0.3192799 0.3228025 0.3342171 0.3488233 0.4004346 0.4282905 0.4507847 0.4532960 0.4594465 0.4662389 0.5728498 0.6022111 0.6299886 0.6517807 0.7509870 0.8501375 0.8822783 0.8987784 0.9350644 0.9769365 1.0098733 1.0557679 1.1084155 1.1339822 1.1484385 1.1798269 1.2058570 1.2132976 1.2189486 1.2517478 1.2885360 1.3019701 1.3350384 1.3884994 1.4320866 1.4509693 1.5126175 1.5906152 1.6412031 1.7323547 1.7478070 1.7810424 1.8442508 1.8671342 1.9185289 1.9535366 1.9962910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.12000 0.58000 2391 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844207 -3.3827024 -3.3823318 -3.3806242 -3.3763663 -3.3759978 -2.0033253 -2.0032949 -2.0031942 -2.0031458 -2.0030719 -2.0030197 -2.0023094 -2.0022766 -2.0021615 -2.0021130 -1.4559345 -0.4250328 -0.3777960 -0.3604745 -0.2354612 -0.2043385 0.2248194 0.2513702 0.3147503 0.3221654 0.3348033 0.3520451 0.3963396 0.4281601 0.4496644 0.4563532 0.4643279 0.4672683 0.5703875 0.5945858 0.6283237 0.6498709 0.7556376 0.8544272 0.8749599 0.9112521 0.9273152 0.9785973 1.0168169 1.0561760 1.0960298 1.1341007 1.1637462 1.1754750 1.2076881 1.2156208 1.2209431 1.2579434 1.2867566 1.3019677 1.3384875 1.3800896 1.4344295 1.4425933 1.4879989 1.5940750 1.6611343 1.7357538 1.7599447 1.7930981 1.8526338 1.8677175 1.9136340 1.9496734 1.9826963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.14000 0.58000 2392 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846597 -3.3827254 -3.3823087 -3.3803881 -3.3763896 -3.3759746 -2.0033269 -2.0032941 -2.0031933 -2.0031454 -2.0030615 -2.0030162 -2.0023076 -2.0022851 -2.0021622 -2.0021108 -1.4559505 -0.4212315 -0.3786993 -0.3639333 -0.2368744 -0.2027060 0.2259031 0.2531498 0.3100147 0.3220596 0.3351410 0.3551175 0.3926389 0.4284889 0.4484132 0.4592524 0.4680771 0.4684872 0.5690444 0.5863844 0.6280666 0.6468375 0.7605926 0.8544318 0.8715751 0.9111431 0.9344174 0.9798835 1.0165366 1.0585599 1.0938976 1.1348959 1.1699234 1.1774595 1.2036261 1.2148917 1.2308250 1.2640104 1.2858744 1.3006832 1.3322174 1.3816233 1.4206695 1.4496604 1.4666507 1.5993831 1.6834990 1.7290665 1.7675578 1.8115217 1.8512934 1.8761449 1.9053991 1.9368242 1.9778028 1.9897410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.16000 0.58000 2393 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848656 -3.3827449 -3.3822890 -3.3801849 -3.3764094 -3.3759547 -2.0033274 -2.0032907 -2.0031859 -2.0031474 -2.0030798 -2.0029993 -2.0023034 -2.0022732 -2.0021685 -2.0021029 -1.4559657 -0.4170616 -0.3795523 -0.3677904 -0.2383109 -0.2010168 0.2261842 0.2558605 0.3053372 0.3225129 0.3351185 0.3578877 0.3894021 0.4293293 0.4470707 0.4618737 0.4686945 0.4715735 0.5687450 0.5790516 0.6286144 0.6424178 0.7660773 0.8498092 0.8714556 0.9082404 0.9438635 0.9866706 1.0049831 1.0644838 1.1021957 1.1354854 1.1644791 1.1863466 1.2000893 1.2140467 1.2396100 1.2688210 1.2861799 1.2946865 1.3230194 1.3895516 1.4062049 1.4451466 1.4618456 1.6069269 1.7037170 1.7198922 1.7778598 1.8194133 1.8424271 1.8850074 1.8990284 1.9262313 1.9614273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.18000 0.58000 2394 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850350 -3.3827611 -3.3822730 -3.3800194 -3.3764264 -3.3759391 -2.0033483 -2.0032870 -2.0032046 -2.0031635 -2.0030917 -2.0030040 -2.0023167 -2.0022991 -2.0021887 -2.0021110 -1.4559792 -0.4126520 -0.3803073 -0.3719298 -0.2396252 -0.1994458 0.2259966 0.2589763 0.3009709 0.3235181 0.3346818 0.3602113 0.3866897 0.4306956 0.4455853 0.4641043 0.4691334 0.4734641 0.5684568 0.5743145 0.6293942 0.6369811 0.7722876 0.8420608 0.8731453 0.9088871 0.9471520 0.9870626 1.0028006 1.0711746 1.1146232 1.1363005 1.1578196 1.1877223 1.2012571 1.2139095 1.2449763 1.2711481 1.2830256 1.2889763 1.3191567 1.3884676 1.3946393 1.4412410 1.4672639 1.6168648 1.7025279 1.7304808 1.7875617 1.8037349 1.8383975 1.8826972 1.9033033 1.9291624 1.9493976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.20000 0.58000 2395 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851640 -3.3827735 -3.3822609 -3.3798912 -3.3764385 -3.3759255 -2.0033213 -2.0032791 -2.0032017 -2.0031636 -2.0030942 -2.0030094 -2.0023101 -2.0022949 -2.0021815 -2.0021084 -1.4559901 -0.4082104 -0.3809363 -0.3761385 -0.2407029 -0.1981378 0.2256593 0.2619559 0.2971900 0.3250165 0.3338027 0.3619826 0.3846001 0.4325549 0.4438925 0.4658722 0.4694859 0.4742614 0.5659618 0.5744134 0.6291723 0.6321490 0.7793195 0.8323605 0.8767470 0.9121206 0.9469652 0.9694795 1.0225106 1.0775725 1.1204006 1.1396554 1.1532826 1.1865505 1.2037755 1.2152629 1.2442967 1.2696985 1.2769963 1.2923337 1.3198605 1.3747180 1.3865927 1.4498254 1.4719351 1.6293967 1.6946655 1.7463113 1.7746388 1.7976218 1.8329084 1.8844217 1.9079784 1.9325903 1.9515803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.22000 0.58000 2396 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852508 -3.3827823 -3.3822523 -3.3798060 -3.3764466 -3.3759166 -2.0033241 -2.0032774 -2.0031898 -2.0031596 -2.0030988 -2.0030229 -2.0023173 -2.0023027 -2.0021752 -2.0021102 -1.4559978 -0.4041437 -0.3815451 -0.3798775 -0.2414642 -0.1972035 0.2253588 0.2643268 0.2943180 0.3268660 0.3324908 0.3631494 0.3831857 0.4347808 0.4419304 0.4670848 0.4697794 0.4743091 0.5634294 0.5765428 0.6250354 0.6316953 0.7869945 0.8221510 0.8813999 0.9170221 0.9453357 0.9536754 1.0425819 1.0839298 1.1172045 1.1311339 1.1648888 1.1860904 1.2031979 1.2169433 1.2362925 1.2693901 1.2763347 1.2949696 1.3234972 1.3610412 1.3781480 1.4613777 1.4745934 1.6443061 1.6883693 1.7394305 1.7688763 1.7992085 1.8247942 1.8919948 1.9090616 1.9365446 1.9619320 1.9982768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 662.213 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.74000 0.24000 0.58000 2397 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852944 -3.3827866 -3.3822481 -3.3797633 -3.3764510 -3.3759120 -2.0033147 -2.0032761 -2.0031855 -2.0031626 -2.0030980 -2.0030222 -2.0023173 -2.0023103 -2.0021759 -2.0021044 -1.4560017 -0.4013767 -0.3830956 -0.3812398 -0.2418572 -0.1967176 0.2251920 0.2656656 0.2927309 0.3288632 0.3308062 0.3637182 0.3824765 0.4371797 0.4397220 0.4677078 0.4699782 0.4741153 0.5621154 0.5782366 0.6218991 0.6319584 0.7939644 0.8137028 0.8848581 0.9233941 0.9378481 0.9473626 1.0570555 1.0906591 1.1097544 1.1220258 1.1795129 1.1857414 1.1991374 1.2173468 1.2297578 1.2700698 1.2769720 1.2959228 1.3287971 1.3505824 1.3732123 1.4700599 1.4743844 1.6585839 1.6839968 1.7202569 1.7810178 1.7929994 1.8205247 1.8995363 1.9060278 1.9477414 1.9685403 1.9821059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.58000 2398 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825636 -3.3825627 -3.3824706 -3.3824692 -3.3761818 -3.3761811 -2.0033268 -2.0032851 -2.0031989 -2.0031505 -2.0030493 -2.0030290 -2.0022932 -2.0022831 -2.0021687 -2.0020863 -1.4558742 -0.4362779 -0.3745320 -0.3505572 -0.2338431 -0.2058510 0.2131372 0.2524395 0.3281428 0.3325543 0.3343461 0.3351822 0.4236405 0.4255934 0.4396374 0.4404352 0.4547934 0.4627479 0.5938874 0.6175716 0.6215617 0.6766716 0.7326226 0.8147477 0.8628737 0.9215316 0.9437245 0.9771841 0.9922746 1.0775601 1.0942080 1.1324507 1.1523860 1.1889569 1.1910938 1.2125278 1.2237378 1.2628514 1.3010911 1.3017401 1.3170746 1.3407950 1.4265148 1.5406351 1.5714555 1.5849065 1.6124402 1.6516847 1.7035577 1.7169953 1.8255569 1.9352425 1.9381113 1.9730867 1.9858164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.58000 2399 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828697 -3.3825559 -3.3824774 -3.3821635 -3.3762157 -3.3761473 -2.0033277 -2.0032837 -2.0031957 -2.0031543 -2.0030447 -2.0030389 -2.0022910 -2.0022834 -2.0021738 -2.0020852 -1.4558760 -0.4359052 -0.3747698 -0.3508355 -0.2344528 -0.2050151 0.2135641 0.2514304 0.3280856 0.3328062 0.3343250 0.3355252 0.4194433 0.4285426 0.4396683 0.4420763 0.4541125 0.4637455 0.5974755 0.6110093 0.6235817 0.6758909 0.7316940 0.8164282 0.8624378 0.9165181 0.9438564 0.9807734 0.9891643 1.0796317 1.0956341 1.1378477 1.1578057 1.1883036 1.1908432 1.2122391 1.2235265 1.2618969 1.2982638 1.3050864 1.3137378 1.3456892 1.4239083 1.5368392 1.5531940 1.5893750 1.6235941 1.6369672 1.7023721 1.7370596 1.8205347 1.9334305 1.9407357 1.9767215 1.9827098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 794.519 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.58000 2400 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832096 -3.3825866 -3.3824466 -3.3818252 -3.3762489 -3.3761142 -2.0033340 -2.0032819 -2.0032007 -2.0031557 -2.0030527 -2.0030378 -2.0022954 -2.0022812 -2.0021746 -2.0020884 -1.4558817 -0.4348696 -0.3752642 -0.3516700 -0.2350694 -0.2041470 0.2150771 0.2498948 0.3267440 0.3328805 0.3339199 0.3373251 0.4143884 0.4295444 0.4425693 0.4445499 0.4533041 0.4651651 0.5994067 0.6038764 0.6261125 0.6712117 0.7318263 0.8232286 0.8635600 0.9058957 0.9483427 0.9803881 0.9889699 1.0740353 1.1062413 1.1464588 1.1637077 1.1864327 1.1893758 1.2142191 1.2228309 1.2520978 1.2943616 1.3038290 1.3149076 1.3638521 1.4194157 1.5205866 1.5367583 1.5882339 1.6184713 1.6521503 1.7033897 1.7637134 1.8146492 1.9243726 1.9413581 1.9671695 1.9928964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.58000 2401 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835401 -3.3826177 -3.3824155 -3.3814965 -3.3762814 -3.3760820 -2.0033315 -2.0032786 -2.0032064 -2.0031497 -2.0030496 -2.0030329 -2.0022958 -2.0022754 -2.0021750 -2.0020963 -1.4558909 -0.4331877 -0.3759843 -0.3530579 -0.2356758 -0.2032786 0.2176159 0.2480741 0.3248899 0.3311535 0.3347107 0.3397195 0.4094340 0.4289706 0.4467508 0.4476376 0.4528911 0.4668174 0.5939879 0.6028179 0.6274501 0.6648726 0.7327403 0.8330695 0.8668745 0.8944929 0.9524356 0.9732122 0.9976344 1.0655153 1.1219827 1.1515406 1.1677201 1.1835785 1.1908488 1.2176642 1.2215660 1.2389776 1.2902804 1.3019602 1.3215532 1.3838195 1.4133928 1.4931885 1.5304162 1.5808827 1.6091924 1.6830392 1.7071595 1.7864353 1.8114813 1.9164601 1.9388663 1.9582293 1.9923041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.58000 2402 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838557 -3.3826479 -3.3823856 -3.3811830 -3.3763121 -3.3760517 -2.0033298 -2.0032797 -2.0032039 -2.0031487 -2.0030493 -2.0030259 -2.0022934 -2.0022680 -2.0021741 -2.0020959 -1.4559029 -0.4308880 -0.3768823 -0.3549921 -0.2362850 -0.2024094 0.2210062 0.2462915 0.3230134 0.3283126 0.3356991 0.3424401 0.4047376 0.4280832 0.4493109 0.4504940 0.4550635 0.4685727 0.5865114 0.6022407 0.6271432 0.6590827 0.7343157 0.8424743 0.8735356 0.8855614 0.9478427 0.9746108 1.0069901 1.0585558 1.1376576 1.1505192 1.1656838 1.1802842 1.1995457 1.2168054 1.2207390 1.2322227 1.2868257 1.3011608 1.3300476 1.3924859 1.4155082 1.4679868 1.5192452 1.5735457 1.6109296 1.7031125 1.7232225 1.7888374 1.8245724 1.9107852 1.9350619 1.9510245 1.9828922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.60000 0.58000 2403 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841510 -3.3826761 -3.3823576 -3.3808912 -3.3763403 -3.3760232 -2.0033307 -2.0032743 -2.0032023 -2.0031421 -2.0030611 -2.0030208 -2.0023106 -2.0022762 -2.0021749 -2.0021028 -1.4559171 -0.4280103 -0.3778993 -0.3574597 -0.2369177 -0.2015272 0.2248928 0.2449804 0.3210983 0.3249737 0.3363744 0.3453533 0.4003616 0.4273381 0.4491450 0.4534476 0.4598231 0.4703384 0.5797031 0.5988476 0.6260890 0.6545561 0.7365817 0.8477977 0.8797748 0.8857853 0.9383487 0.9806877 1.0166033 1.0546506 1.1404614 1.1494293 1.1645825 1.1795251 1.2067113 1.2106771 1.2213723 1.2362372 1.2836885 1.3008109 1.3377357 1.3844300 1.4310620 1.4469380 1.5033893 1.5702004 1.6213451 1.7079305 1.7529205 1.7811298 1.8421859 1.9062404 1.9312906 1.9458214 1.9707170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.58000 2404 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844200 -3.3827018 -3.3823316 -3.3806241 -3.3763663 -3.3759976 -2.0033233 -2.0032702 -2.0031994 -2.0031472 -2.0030564 -2.0030172 -2.0023032 -2.0022731 -2.0021807 -2.0021055 -1.4559326 -0.4246077 -0.3789706 -0.3604353 -0.2375844 -0.2006275 0.2285849 0.2448226 0.3183287 0.3222460 0.3366269 0.3483038 0.3963633 0.4269118 0.4483336 0.4564704 0.4645557 0.4720277 0.5740633 0.5926548 0.6253551 0.6505302 0.7396665 0.8486439 0.8802746 0.8974697 0.9322815 0.9852365 1.0259580 1.0538651 1.1271981 1.1504109 1.1706122 1.1814923 1.2007376 1.2108163 1.2284281 1.2426120 1.2809487 1.3002048 1.3363810 1.3824609 1.4255173 1.4503548 1.4866359 1.5705844 1.6387517 1.7092201 1.7692957 1.7850546 1.8553148 1.9016706 1.9193392 1.9455508 1.9611258 1.9860894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.58000 2405 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846598 -3.3827251 -3.3823086 -3.3803879 -3.3763892 -3.3759748 -2.0033272 -2.0032670 -2.0031994 -2.0031544 -2.0030639 -2.0030145 -2.0023053 -2.0022828 -2.0021820 -2.0021020 -1.4559483 -0.4207498 -0.3800306 -0.3638781 -0.2382750 -0.1997247 0.2310701 0.2467228 0.3140432 0.3210413 0.3364068 0.3511311 0.3927804 0.4268977 0.4473245 0.4593293 0.4685362 0.4735777 0.5699668 0.5851422 0.6245189 0.6464046 0.7437534 0.8468734 0.8824447 0.9036092 0.9379026 0.9875614 1.0321128 1.0549612 1.1172121 1.1474007 1.1727971 1.1879514 1.1947904 1.2083320 1.2374540 1.2477155 1.2793288 1.2979720 1.3241036 1.3904959 1.4112893 1.4634460 1.4730306 1.5743501 1.6609611 1.7069496 1.7648019 1.8051053 1.8646791 1.8960765 1.9033550 1.9273025 1.9578236 1.9821600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.58000 2406 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827450 -3.3822888 -3.3801846 -3.3764099 -3.3759548 -2.0033399 -2.0032798 -2.0032030 -2.0031631 -2.0030826 -2.0030070 -2.0023087 -2.0022744 -2.0022051 -2.0021097 -1.4559633 -0.4165273 -0.3810178 -0.3677214 -0.2389576 -0.1988536 0.2320268 0.2508134 0.3090410 0.3207906 0.3357125 0.3536947 0.3896740 0.4273633 0.4461017 0.4619233 0.4714206 0.4749644 0.5677183 0.5777905 0.6222831 0.6426850 0.7490151 0.8424563 0.8851656 0.9061177 0.9527679 0.9900516 1.0286101 1.0583925 1.1162964 1.1439260 1.1694454 1.1902030 1.1945793 1.2067642 1.2443600 1.2503710 1.2794118 1.2918438 1.3137013 1.3849681 1.4122474 1.4633452 1.4776056 1.5815907 1.6859858 1.7009096 1.7631208 1.8141696 1.8590864 1.8800580 1.9063053 1.9110828 1.9500380 1.9936472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.58000 2407 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850345 -3.3827609 -3.3822725 -3.3800186 -3.3764265 -3.3759383 -2.0033286 -2.0032750 -2.0031949 -2.0031664 -2.0030902 -2.0029885 -2.0023068 -2.0022993 -2.0022057 -2.0021107 -1.4559766 -0.4120668 -0.3818775 -0.3718585 -0.2395878 -0.1980633 0.2321534 0.2561217 0.3038074 0.3212239 0.3345612 0.3558658 0.3871036 0.4283470 0.4445941 0.4641391 0.4731207 0.4761631 0.5674380 0.5715342 0.6176638 0.6403273 0.7555455 0.8345561 0.8899356 0.9103977 0.9656517 0.9980613 1.0153304 1.0639185 1.1223873 1.1409644 1.1608340 1.1894831 1.1951493 1.2090112 1.2426953 1.2540381 1.2810251 1.2850106 1.3098446 1.3703647 1.4125932 1.4703406 1.4868543 1.5923411 1.6925431 1.7116664 1.7635970 1.8088994 1.8386499 1.8607203 1.9051384 1.9288572 1.9438398 1.9992871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1211.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.70000 0.58000 2408 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851637 -3.3827734 -3.3822603 -3.3798912 -3.3764388 -3.3759261 -2.0033347 -2.0032737 -2.0031923 -2.0031698 -2.0031001 -2.0029971 -2.0023060 -2.0022970 -2.0022069 -2.0021204 -1.4559874 -0.4075704 -0.3825655 -0.3761004 -0.2401152 -0.1974091 0.2320412 0.2616951 0.2986494 0.3222396 0.3330158 0.3575464 0.3851374 0.4298310 0.4427569 0.4658904 0.4739163 0.4770459 0.5663849 0.5694106 0.6112156 0.6393053 0.7632697 0.8241075 0.8971171 0.9165377 0.9706564 0.9969882 1.0165098 1.0692482 1.1251387 1.1382808 1.1545615 1.1900061 1.1935053 1.2100280 1.2358324 1.2575867 1.2791691 1.2874150 1.3093646 1.3557780 1.4058224 1.4851906 1.4951462 1.6066740 1.6837850 1.7354558 1.7609988 1.7913046 1.8224328 1.8492164 1.9034769 1.9403003 1.9530894 1.9960687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.58000 2409 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852513 -3.3827817 -3.3822523 -3.3798060 -3.3764471 -3.3759178 -2.0033401 -2.0032728 -2.0031925 -2.0031729 -2.0031046 -2.0030069 -2.0023215 -2.0023044 -2.0022101 -2.0021245 -1.4559950 -0.4034343 -0.3830521 -0.3800546 -0.2404950 -0.1969409 0.2319219 0.2667525 0.2939993 0.3236786 0.3312282 0.3586777 0.3838128 0.4316868 0.4406776 0.4671005 0.4741806 0.4775682 0.5632512 0.5722596 0.6045549 0.6389673 0.7717592 0.8130363 0.9041014 0.9250497 0.9712113 0.9792558 1.0389227 1.0735397 1.1146332 1.1313106 1.1636455 1.1896324 1.1929013 1.2050761 1.2317749 1.2589132 1.2794620 1.2900979 1.3122236 1.3425632 1.3986473 1.4944344 1.5058309 1.6243066 1.6749480 1.7444033 1.7548532 1.7837079 1.8086583 1.8454279 1.9029873 1.9407691 1.9655018 1.9968695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.74000 0.58000 2410 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852951 -3.3827861 -3.3822481 -3.3797636 -3.3764514 -3.3759139 -2.0033531 -2.0032742 -2.0031943 -2.0031759 -2.0031061 -2.0030211 -2.0023194 -2.0023128 -2.0022154 -2.0021295 -1.4559989 -0.4005907 -0.3833819 -0.3827256 -0.2406937 -0.1966968 0.2318575 0.2701429 0.2908465 0.3250867 0.3296492 0.3592431 0.3831460 0.4334145 0.4388341 0.4677154 0.4742221 0.4777982 0.5616566 0.5749586 0.5998648 0.6388804 0.7791787 0.8041220 0.9079327 0.9354438 0.9622079 0.9727934 1.0598689 1.0774148 1.0955222 1.1283647 1.1767465 1.1882712 1.1907696 1.1979821 1.2310802 1.2590339 1.2811687 1.2902135 1.3183227 1.3317321 1.3943954 1.4975015 1.5139693 1.6429640 1.6645013 1.7276869 1.7662753 1.7842782 1.7990696 1.8448593 1.9030417 1.9455616 1.9582186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.10000 0.60000 2411 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842711 -3.3825171 -3.3825145 -3.3807694 -3.3763710 -3.3759940 -2.0033197 -2.0032941 -2.0031881 -2.0031547 -2.0030755 -2.0030235 -2.0023093 -2.0022764 -2.0021635 -2.0021044 -1.4561166 -0.4260599 -0.3782331 -0.3578866 -0.2361808 -0.2052098 0.2254157 0.2541101 0.3153818 0.3212328 0.3328846 0.3513750 0.3968625 0.4307319 0.4519816 0.4557136 0.4622165 0.4675514 0.5712535 0.6008973 0.6323861 0.6544964 0.7544527 0.8487840 0.8820713 0.9052644 0.9260446 0.9773744 1.0118959 1.0516066 1.0990696 1.1237709 1.1531927 1.1739085 1.2073713 1.2160428 1.2188760 1.2580154 1.2883005 1.3003606 1.3351572 1.3765052 1.4398550 1.4432895 1.4947284 1.5924317 1.6557807 1.7317022 1.7560038 1.7939006 1.8549443 1.8726270 1.9113996 1.9495730 1.9873591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1080.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.64000 0.12000 0.60000 2412 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845259 -3.3825387 -3.3824923 -3.3805180 -3.3763961 -3.3759695 -2.0033262 -2.0032930 -2.0031955 -2.0031530 -2.0030790 -2.0030201 -2.0023094 -2.0022911 -2.0021647 -2.0021152 -1.4561598 -0.4223778 -0.3792515 -0.3609767 -0.2378659 -0.2035190 0.2270558 0.2555744 0.3106599 0.3209213 0.3331132 0.3547176 0.3929316 0.4308473 0.4510616 0.4588382 0.4668013 0.4685741 0.5702827 0.5924817 0.6316057 0.6524773 0.7590073 0.8526307 0.8755623 0.9064139 0.9293771 0.9786979 1.0169486 1.0519724 1.0900308 1.1242491 1.1652598 1.1706582 1.2052425 1.2156119 1.2279064 1.2634786 1.2867518 1.2991826 1.3333111 1.3721259 1.4298525 1.4489539 1.4707710 1.5975911 1.6770186 1.7325283 1.7589502 1.8100919 1.8529124 1.8828461 1.9029749 1.9389952 1.9872008 1.9932452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.14000 0.60000 2413 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847485 -3.3825598 -3.3824707 -3.3802973 -3.3764173 -3.3759480 -2.0033264 -2.0032824 -2.0031916 -2.0031462 -2.0030836 -2.0030251 -2.0023083 -2.0022837 -2.0021697 -2.0021134 -1.4561992 -0.4182872 -0.3802256 -0.3645317 -0.2395959 -0.2017096 0.2277823 0.2580905 0.3058421 0.3211183 0.3331733 0.3578369 0.3894187 0.4314669 0.4500123 0.4617188 0.4691679 0.4706831 0.5703784 0.5842669 0.6318592 0.6490715 0.7638878 0.8516618 0.8726664 0.9008174 0.9423998 0.9813167 1.0106281 1.0557131 1.0930352 1.1253551 1.1603540 1.1808788 1.2010608 1.2155184 1.2370262 1.2685672 1.2862181 1.2946466 1.3242340 1.3791359 1.4173706 1.4447952 1.4615462 1.6041490 1.6973230 1.7259382 1.7678108 1.8215993 1.8454365 1.8887743 1.8933028 1.9297312 1.9729929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.16000 0.60000 2414 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849361 -3.3825775 -3.3824527 -3.3801121 -3.3764355 -3.3759293 -2.0033277 -2.0032788 -2.0031887 -2.0031508 -2.0030946 -2.0030162 -2.0023159 -2.0022713 -2.0021700 -2.0021036 -1.4562336 -0.4138986 -0.3810998 -0.3684647 -0.2412107 -0.1999663 0.2278425 0.2612926 0.3011427 0.3218505 0.3329482 0.3605695 0.3863935 0.4326267 0.4488212 0.4642468 0.4698030 0.4731771 0.5710031 0.5777312 0.6326840 0.6442792 0.7693737 0.8451545 0.8730010 0.8994405 0.9509716 0.9900994 0.9960008 1.0617319 1.1036349 1.1267751 1.1542123 1.1855122 1.1999628 1.2156808 1.2441484 1.2721054 1.2839056 1.2868103 1.3186819 1.3866340 1.4033298 1.4343254 1.4665001 1.6124822 1.7032477 1.7303214 1.7797085 1.8145427 1.8378486 1.8849096 1.8900038 1.9339915 1.9577584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.18000 0.60000 2415 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850849 -3.3825915 -3.3824384 -3.3799645 -3.3764504 -3.3759150 -2.0033188 -2.0032741 -2.0031989 -2.0031590 -2.0031031 -2.0030063 -2.0023056 -2.0022863 -2.0021801 -2.0021085 -1.4562618 -0.4093781 -0.3818251 -0.3726263 -0.2425843 -0.1984457 0.2275808 0.2646821 0.2967858 0.3230767 0.3323804 0.3627678 0.3839461 0.4342987 0.4474278 0.4663310 0.4703106 0.4744723 0.5691327 0.5762468 0.6336278 0.6386676 0.7756921 0.8352468 0.8755701 0.9021735 0.9531638 0.9769515 1.0082733 1.0680120 1.1106552 1.1323074 1.1489396 1.1829962 1.2034195 1.2162317 1.2467022 1.2703274 1.2764729 1.2883500 1.3181265 1.3842217 1.3892890 1.4377024 1.4710853 1.6228081 1.6965587 1.7459410 1.7826098 1.7983879 1.8318726 1.8822241 1.8955073 1.9338382 1.9552729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.20000 0.60000 2416 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826022 -3.3824280 -3.3798584 -3.3764606 -3.3759041 -2.0033207 -2.0032718 -2.0031886 -2.0031578 -2.0031064 -2.0030231 -2.0023146 -2.0022967 -2.0021772 -2.0021105 -1.4562827 -0.4050179 -0.3823562 -0.3767419 -0.2436256 -0.1972707 0.2272563 0.2677913 0.2930446 0.3246844 0.3314380 0.3643323 0.3821629 0.4363921 0.4457727 0.4678737 0.4708066 0.4747285 0.5657323 0.5785596 0.6323905 0.6351480 0.7829712 0.8241078 0.8796481 0.9072633 0.9517331 0.9604676 1.0278649 1.0746164 1.1084972 1.1310539 1.1554211 1.1803156 1.2048258 1.2175971 1.2402934 1.2673849 1.2765198 1.2895873 1.3203134 1.3717426 1.3805754 1.4495728 1.4737696 1.6349827 1.6899449 1.7519878 1.7656118 1.8037649 1.8231691 1.8846597 1.9068270 1.9264259 1.9614610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.74000 0.22000 0.60000 2417 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852587 -3.3826088 -3.3824215 -3.3797943 -3.3764671 -3.3758977 -2.0033208 -2.0032729 -2.0031861 -2.0031620 -2.0031072 -2.0030258 -2.0023134 -2.0023090 -2.0021793 -2.0021142 -1.4562955 -0.4014385 -0.3826292 -0.3802303 -0.2442733 -0.1965297 0.2270181 0.2701184 0.2903462 0.3264704 0.3301500 0.3652415 0.3810947 0.4386999 0.4438520 0.4688286 0.4712943 0.4743918 0.5635423 0.5810224 0.6282061 0.6355555 0.7911053 0.8132227 0.8835692 0.9141584 0.9415465 0.9543701 1.0451014 1.0817564 1.1037692 1.1190702 1.1710386 1.1799639 1.2019436 1.2188297 1.2309472 1.2686742 1.2771296 1.2896637 1.3242359 1.3602371 1.3748924 1.4613849 1.4736393 1.6479185 1.6853625 1.7301921 1.7766594 1.8005912 1.8197119 1.8889665 1.9132326 1.9305551 1.9639174 1.9884947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.24000 0.60000 2418 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852808 -3.3826109 -3.3824197 -3.3797723 -3.3764690 -3.3758954 -2.0032911 -2.0032710 -2.0031808 -2.0031568 -2.0031063 -2.0030336 -2.0023141 -2.0022988 -2.0021620 -2.0021070 -1.4562998 -0.3999143 -0.3825392 -0.3819069 -0.2444930 -0.1962767 0.2269329 0.2710226 0.2893173 0.3278076 0.3289975 0.3655332 0.3807452 0.4403667 0.4423396 0.4691540 0.4715486 0.4741321 0.5628137 0.5820736 0.6265111 0.6357625 0.7973452 0.8060036 0.8852013 0.9199339 0.9329358 0.9537396 1.0526638 1.0866860 1.1010799 1.1114035 1.1774392 1.1841824 1.1967606 1.2193983 1.2271464 1.2694068 1.2778752 1.2893731 1.3266954 1.3552510 1.3728544 1.4688731 1.4705163 1.6551562 1.6833526 1.7197080 1.7880361 1.7905492 1.8202589 1.8912277 1.9119047 1.9427837 1.9590130 1.9806374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.48000 0.60000 2419 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827202 -3.3826267 -3.3824067 -3.3823141 -3.3762155 -3.3761484 -2.0033112 -2.0032904 -2.0031922 -2.0031590 -2.0030480 -2.0030394 -2.0022977 -2.0022822 -2.0021744 -2.0020875 -1.4558941 -0.4360910 -0.3745839 -0.3505863 -0.2332616 -0.2067926 0.2136192 0.2535064 0.3270013 0.3308225 0.3354633 0.3356321 0.4201881 0.4290720 0.4394752 0.4411319 0.4551882 0.4625226 0.5879040 0.6221843 0.6236665 0.6745585 0.7342422 0.8160121 0.8654515 0.9217417 0.9450581 0.9769037 0.9917359 1.0768799 1.0899600 1.1327613 1.1457566 1.1858973 1.1906741 1.2155332 1.2234154 1.2573807 1.2988848 1.3017103 1.3154438 1.3526638 1.4287545 1.5459023 1.5463511 1.6015609 1.6249876 1.6490186 1.7040117 1.7176514 1.8295753 1.9211828 1.9342029 1.9721153 1.9953933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.60000 2420 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827141 -3.3827134 -3.3823212 -3.3823197 -3.3761823 -3.3761812 -2.0033310 -2.0032950 -2.0032023 -2.0031655 -2.0030436 -2.0030427 -2.0022975 -2.0022914 -2.0021700 -2.0020857 -1.4558565 -0.4361763 -0.3744921 -0.3508066 -0.2336907 -0.2058794 0.2131545 0.2522221 0.3283905 0.3320038 0.3337633 0.3362823 0.4232311 0.4249046 0.4402147 0.4409667 0.4543766 0.4629811 0.5915267 0.6158553 0.6253589 0.6743108 0.7324478 0.8173325 0.8634683 0.9179501 0.9450864 0.9804100 0.9912192 1.0797846 1.0946598 1.1316375 1.1513099 1.1863639 1.1912398 1.2151825 1.2234736 1.2592241 1.2982076 1.3045479 1.3136188 1.3493938 1.4260101 1.5412630 1.5707703 1.5865041 1.6113690 1.6515791 1.7027045 1.7188816 1.8238609 1.9251350 1.9354101 1.9788749 1.9891316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.60000 2421 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830563 -3.3827447 -3.3822899 -3.3819781 -3.3762155 -3.3761476 -2.0033308 -2.0032916 -2.0031993 -2.0031583 -2.0030407 -2.0030363 -2.0022924 -2.0022888 -2.0021737 -2.0020839 -1.4558232 -0.4355947 -0.3746660 -0.3515788 -0.2341777 -0.2048776 0.2137733 0.2503704 0.3284535 0.3320744 0.3340935 0.3369833 0.4184913 0.4264083 0.4416872 0.4431592 0.4532605 0.4640060 0.5937045 0.6089794 0.6274798 0.6699059 0.7318556 0.8238551 0.8629479 0.9080647 0.9497752 0.9829474 0.9897972 1.0790438 1.1012824 1.1379355 1.1586418 1.1853649 1.1908166 1.2159700 1.2235295 1.2532828 1.2955603 1.3069818 1.3102871 1.3619803 1.4212403 1.5360248 1.5547675 1.5888607 1.6229862 1.6366820 1.7040336 1.7399872 1.8171221 1.9196651 1.9354259 1.9789681 1.9934233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.60000 2422 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833936 -3.3827770 -3.3822580 -3.3816432 -3.3762482 -3.3761146 -2.0033409 -2.0032873 -2.0032125 -2.0031491 -2.0030513 -2.0030361 -2.0022967 -2.0022843 -2.0021738 -2.0020967 -1.4557945 -0.4343567 -0.3750895 -0.3528968 -0.2346581 -0.2038725 0.2154825 0.2481617 0.3267015 0.3324420 0.3346474 0.3384025 0.4133415 0.4265636 0.4450390 0.4459539 0.4522546 0.4653766 0.5919561 0.6049681 0.6284336 0.6632405 0.7321998 0.8341487 0.8641940 0.8966468 0.9565749 0.9754249 0.9977961 1.0710557 1.1151509 1.1458503 1.1654341 1.1849653 1.1894720 1.2177739 1.2231474 1.2408147 1.2916258 1.3031161 1.3172101 1.3814077 1.4146509 1.5199841 1.5370560 1.5886993 1.6179117 1.6526245 1.7075155 1.7657474 1.8095908 1.9125057 1.9349507 1.9694786 1.9987941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.60000 2423 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837177 -3.3828081 -3.3822274 -3.3813217 -3.3762799 -3.3760830 -2.0033340 -2.0032875 -2.0032088 -2.0031510 -2.0030475 -2.0030306 -2.0022959 -2.0022812 -2.0021737 -2.0020959 -1.4557705 -0.4324833 -0.3757277 -0.3547509 -0.2351170 -0.2028978 0.2181972 0.2458749 0.3246774 0.3307396 0.3361754 0.3404630 0.4084617 0.4258854 0.4478933 0.4489594 0.4529140 0.4669466 0.5860218 0.6037326 0.6275591 0.6568011 0.7332966 0.8449738 0.8683134 0.8872256 0.9571363 0.9736784 1.0065142 1.0629538 1.1305053 1.1499158 1.1688448 1.1810795 1.1948248 1.2187218 1.2218624 1.2300480 1.2877146 1.3018733 1.3257611 1.3968506 1.4112174 1.4937903 1.5277656 1.5856156 1.6078239 1.6837734 1.7128372 1.7873521 1.8045063 1.9073978 1.9331425 1.9608561 1.9921786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1011.467 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.58000 0.60000 2424 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840243 -3.3828378 -3.3821985 -3.3810182 -3.3763092 -3.3760538 -2.0033334 -2.0032847 -2.0032076 -2.0031454 -2.0030515 -2.0030231 -2.0023042 -2.0022744 -2.0021775 -2.0021002 -1.4557510 -0.4300076 -0.3765307 -0.3571270 -0.2355689 -0.2019548 0.2217023 0.2438447 0.3226894 0.3279745 0.3374879 0.3429660 0.4039243 0.4250842 0.4481090 0.4514167 0.4571685 0.4686103 0.5791451 0.6011587 0.6254777 0.6519380 0.7351339 0.8507705 0.8781130 0.8824648 0.9484889 0.9804150 1.0149127 1.0579928 1.1425086 1.1485164 1.1681739 1.1783341 1.2041229 1.2109967 1.2200301 1.2325490 1.2841566 1.3015133 1.3351006 1.3896305 1.4277708 1.4691571 1.5156362 1.5796244 1.6113084 1.7059984 1.7272222 1.7870691 1.8172914 1.9047728 1.9302234 1.9541788 1.9791824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.60000 2425 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843071 -3.3828651 -3.3821716 -3.3807390 -3.3763365 -3.3760267 -2.0033325 -2.0032824 -2.0032039 -2.0031467 -2.0030487 -2.0030138 -2.0023110 -2.0022807 -2.0021797 -2.0021033 -1.4557357 -0.4269746 -0.3774388 -0.3600029 -0.2360350 -0.2010338 0.2255507 0.2425483 0.3204848 0.3249582 0.3382239 0.3457186 0.3997663 0.4244721 0.4470897 0.4542764 0.4620395 0.4702641 0.5728546 0.5954571 0.6238367 0.6480632 0.7378376 0.8507185 0.8823993 0.8929697 0.9398656 0.9857496 1.0234571 1.0570528 1.1350865 1.1538690 1.1674018 1.1815220 1.2011737 1.2094372 1.2240557 1.2385716 1.2812095 1.3013464 1.3400922 1.3821600 1.4402555 1.4535402 1.5009264 1.5752695 1.6248367 1.7113836 1.7542760 1.7808593 1.8326311 1.9031470 1.9243649 1.9506458 1.9652184 1.9979551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.60000 2426 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845621 -3.3828898 -3.3821471 -3.3804865 -3.3763610 -3.3760020 -2.0033269 -2.0032797 -2.0032016 -2.0031547 -2.0030510 -2.0030030 -2.0023040 -2.0022763 -2.0021748 -2.0021038 -1.4557242 -0.4234430 -0.3783885 -0.3633436 -0.2365262 -0.2001323 0.2288449 0.2428127 0.3172516 0.3228084 0.3383636 0.3484935 0.3960282 0.4241939 0.4458821 0.4570745 0.4664214 0.4718270 0.5678228 0.5877153 0.6225788 0.6442562 0.7416054 0.8488663 0.8845772 0.9068429 0.9367884 0.9877655 1.0314113 1.0587066 1.1237382 1.1537409 1.1714512 1.1876431 1.1932923 1.2080469 1.2329883 1.2442148 1.2791747 1.3006713 1.3321411 1.3869550 1.4259532 1.4659356 1.4861806 1.5750610 1.6443432 1.7108350 1.7675450 1.7891711 1.8442830 1.9006927 1.9114005 1.9384424 1.9591789 1.9804897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.60000 2427 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847861 -3.3829124 -3.3821260 -3.3802672 -3.3763828 -3.3759809 -2.0033523 -2.0032787 -2.0032065 -2.0031683 -2.0030621 -2.0030071 -2.0023174 -2.0022880 -2.0021956 -2.0021031 -1.4557158 -0.4194897 -0.3793181 -0.3670949 -0.2370346 -0.1992646 0.2305477 0.2454998 0.3128741 0.3219025 0.3379382 0.3510995 0.3927333 0.4243305 0.4445315 0.4596684 0.4699056 0.4732194 0.5644826 0.5797210 0.6202844 0.6406365 0.7466173 0.8462855 0.8867126 0.9138424 0.9450693 0.9889000 1.0335963 1.0616067 1.1185869 1.1511733 1.1735120 1.1857762 1.1943748 1.2054782 1.2412357 1.2475858 1.2785352 1.2976420 1.3189142 1.3907947 1.4176554 1.4740731 1.4800657 1.5791352 1.6675135 1.7057510 1.7670576 1.8057991 1.8528456 1.8906636 1.8993572 1.9172273 1.9519138 1.9876806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.624 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.66000 0.60000 2428 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849741 -3.3829301 -3.3821082 -3.3800822 -3.3764015 -3.3759624 -2.0033463 -2.0032869 -2.0031984 -2.0031653 -2.0030623 -2.0029896 -2.0023188 -2.0022878 -2.0021975 -2.0021060 -1.4557101 -0.4152169 -0.3801724 -0.3711702 -0.2375327 -0.1984625 0.2308928 0.2501151 0.3079871 0.3218670 0.3369882 0.3533969 0.3899504 0.4249423 0.4429871 0.4619756 0.4722701 0.4744185 0.5630787 0.5726759 0.6157722 0.6380389 0.7529641 0.8414734 0.8896946 0.9177996 0.9576424 0.9940491 1.0250006 1.0668875 1.1225875 1.1485178 1.1687980 1.1827080 1.1959911 1.2073368 1.2422485 1.2526762 1.2809236 1.2903253 1.3115418 1.3792998 1.4202871 1.4733781 1.4903970 1.5876089 1.6916727 1.6988292 1.7677923 1.8111119 1.8464894 1.8676413 1.9012413 1.9146524 1.9446653 1.9983087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.68000 0.60000 2429 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851231 -3.3829446 -3.3820940 -3.3799351 -3.3764159 -3.3759478 -2.0033333 -2.0032847 -2.0031942 -2.0031684 -2.0030852 -2.0029864 -2.0023115 -2.0023030 -2.0022062 -2.0021093 -1.4557063 -0.4107754 -0.3809152 -0.3754214 -0.2379821 -0.1977698 0.2307443 0.2554228 0.3030456 0.3224971 0.3355838 0.3552717 0.3877309 0.4260353 0.4411959 0.4638829 0.4735548 0.4754009 0.5631291 0.5677041 0.6091850 0.6366584 0.7605439 0.8335275 0.8954411 0.9225641 0.9644067 1.0053804 1.0123081 1.0728898 1.1303038 1.1460297 1.1587896 1.1815854 1.1954382 1.2103621 1.2367163 1.2578728 1.2833648 1.2860727 1.3095537 1.3639609 1.4162739 1.4854819 1.4983794 1.6003691 1.6886435 1.7177539 1.7677997 1.8010630 1.8308560 1.8485661 1.9018229 1.9323577 1.9421346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.70000 0.60000 2430 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852319 -3.3829551 -3.3820841 -3.3798289 -3.3764260 -3.3759376 -2.0033423 -2.0032851 -2.0031935 -2.0031715 -2.0030962 -2.0029997 -2.0023278 -2.0023052 -2.0022089 -2.0021222 -1.4557041 -0.4064291 -0.3816166 -0.3794840 -0.2383405 -0.1972332 0.2305345 0.2604730 0.2984849 0.3236380 0.3338681 0.3566457 0.3861214 0.4275326 0.4391970 0.4653102 0.4740942 0.4760735 0.5614074 0.5679722 0.6017329 0.6360235 0.7689691 0.8236706 0.9032310 0.9285468 0.9661379 0.9903408 1.0305929 1.0779135 1.1278765 1.1415861 1.1590453 1.1798043 1.1957041 1.2078804 1.2324291 1.2604030 1.2808981 1.2921142 1.3101910 1.3491307 1.4084910 1.5006823 1.5046796 1.6172412 1.6801156 1.7391122 1.7588909 1.7865444 1.8174823 1.8397720 1.9018693 1.9366747 1.9572065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.72000 0.60000 2431 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852978 -3.3829618 -3.3820779 -3.3797643 -3.3764327 -3.3759316 -2.0033520 -2.0032942 -2.0031966 -2.0031741 -2.0030972 -2.0030043 -2.0023271 -2.0023064 -2.0022123 -2.0021258 -1.4557029 -0.4027686 -0.3835848 -0.3814365 -0.2385718 -0.1968931 0.2303944 0.2643419 0.2949839 0.3249816 0.3321715 0.3574798 0.3851468 0.4291399 0.4372761 0.4661952 0.4742456 0.4764344 0.5592515 0.5712785 0.5950373 0.6357513 0.7770696 0.8142539 0.9099009 0.9365130 0.9661078 0.9735811 1.0534618 1.0812875 1.1103793 1.1391354 1.1707394 1.1781568 1.1951061 1.2002654 1.2321781 1.2605529 1.2817311 1.2958285 1.3148310 1.3356626 1.4021944 1.5062552 1.5144155 1.6372577 1.6710367 1.7353645 1.7598184 1.7825248 1.8053196 1.8377403 1.9023489 1.9406143 1.9593213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.74000 0.60000 2432 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853201 -3.3829643 -3.3820755 -3.3797442 -3.3764354 -3.3759297 -2.0033719 -2.0032969 -2.0031948 -2.0031901 -2.0030982 -2.0030119 -2.0023403 -2.0023164 -2.0022168 -2.0021325 -1.4557025 -0.4011568 -0.3850671 -0.3816547 -0.2386519 -0.1967766 0.2303461 0.2658636 0.2935952 0.3257090 0.3313225 0.3577599 0.3848153 0.4299831 0.4363247 0.4664897 0.4742533 0.4765457 0.5584786 0.5732904 0.5919217 0.6356718 0.7811489 0.8096635 0.9123948 0.9429504 0.9625891 0.9673595 1.0681449 1.0827728 1.0965117 1.1383059 1.1773709 1.1814629 1.1869627 1.1986344 1.2324957 1.2602336 1.2824266 1.2964079 1.3227734 1.3250619 1.3997864 1.5074144 1.5187129 1.6547054 1.6592422 1.7255927 1.7681124 1.7800028 1.8000894 1.8372372 1.9026222 1.9492743 1.9494309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 857.118 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.10000 0.62000 2433 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843840 -3.3826763 -3.3823522 -3.3806553 -3.3764009 -3.3759643 -2.0033184 -2.0032842 -2.0031938 -2.0031559 -2.0030812 -2.0030216 -2.0023082 -2.0022874 -2.0021569 -2.0021096 -1.4563426 -0.4233819 -0.3797037 -0.3583461 -0.2386941 -0.2043504 0.2280905 0.2578859 0.3113655 0.3199545 0.3312446 0.3540848 0.3932682 0.4332411 0.4533712 0.4584224 0.4649557 0.4689287 0.5702881 0.5986788 0.6357934 0.6569477 0.7581845 0.8482427 0.8821392 0.9043830 0.9231563 0.9786663 1.0140985 1.0485325 1.0905721 1.1136512 1.1565916 1.1666504 1.2045737 1.2124556 1.2279622 1.2633665 1.2878635 1.2976345 1.3320826 1.3638464 1.4393466 1.4525161 1.4770766 1.5970511 1.6708563 1.7300989 1.7545669 1.8093236 1.8516617 1.8902701 1.9000537 1.9421599 1.9898744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.12000 0.62000 2434 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846229 -3.3826529 -3.3823749 -3.3804187 -3.3764246 -3.3759413 -2.0033263 -2.0032818 -2.0031929 -2.0031525 -2.0030907 -2.0030245 -2.0023081 -2.0022845 -2.0021605 -2.0021095 -1.4564095 -0.4193949 -0.3808015 -0.3615307 -0.2407466 -0.2024323 0.2293056 0.2600706 0.3066917 0.3198879 0.3312156 0.3575076 0.3895302 0.4336338 0.4526478 0.4615237 0.4687696 0.4702830 0.5707687 0.5899350 0.6355990 0.6547218 0.7625391 0.8513486 0.8767691 0.8956735 0.9365769 0.9804226 1.0143460 1.0494531 1.0864767 1.1146104 1.1561981 1.1737292 1.2021452 1.2126603 1.2362414 1.2679825 1.2868062 1.2940248 1.3248205 1.3670047 1.4294583 1.4484313 1.4646419 1.6028653 1.6909133 1.7299629 1.7576147 1.8211967 1.8468886 1.8858239 1.8979064 1.9326307 1.9855504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.14000 0.62000 2435 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848281 -3.3826329 -3.3823942 -3.3802151 -3.3764444 -3.3759215 -2.0033249 -2.0032774 -2.0031896 -2.0031474 -2.0030969 -2.0030319 -2.0023084 -2.0022815 -2.0021616 -2.0021140 -1.4564683 -0.4150616 -0.3818049 -0.3651703 -0.2426927 -0.2005295 0.2296741 0.2631285 0.3019597 0.3203280 0.3310911 0.3606319 0.3862263 0.4345590 0.4517586 0.4643153 0.4701337 0.4728389 0.5721225 0.5820664 0.6360622 0.6510216 0.7672886 0.8484770 0.8746741 0.8909543 0.9501819 0.9845154 1.0025543 1.0538696 1.0933760 1.1165682 1.1494676 1.1825687 1.1987213 1.2137151 1.2436557 1.2718967 1.2845390 1.2862979 1.3177932 1.3764172 1.4183960 1.4318199 1.4691647 1.6098850 1.7015277 1.7315402 1.7686569 1.8225844 1.8388247 1.8774900 1.8876558 1.9387430 1.9686972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.16000 0.62000 2436 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849967 -3.3826164 -3.3824100 -3.3800490 -3.3764610 -3.3759056 -2.0033305 -2.0032739 -2.0031885 -2.0031549 -2.0031072 -2.0030189 -2.0023231 -2.0022749 -2.0021733 -2.0021072 -1.4565175 -0.4105204 -0.3826589 -0.3691533 -0.2443946 -0.1988062 0.2295283 0.2666579 0.2973494 0.3212607 0.3307574 0.3632788 0.3834477 0.4360197 0.4506762 0.4666894 0.4708034 0.4747245 0.5721079 0.5779163 0.6365879 0.6463172 0.7727523 0.8395732 0.8756912 0.8923721 0.9574132 0.9846177 0.9967281 1.0594108 1.1007324 1.1221782 1.1439173 1.1816082 1.2006148 1.2149658 1.2482393 1.2712292 1.2748234 1.2863295 1.3157872 1.3799917 1.4053387 1.4274441 1.4734745 1.6182557 1.6974263 1.7447072 1.7803448 1.8048208 1.8326723 1.8779198 1.8810928 1.9410392 1.9602387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.18000 0.62000 2437 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851254 -3.3826042 -3.3824222 -3.3799210 -3.3764739 -3.3758932 -2.0033103 -2.0032727 -2.0031975 -2.0031624 -2.0031079 -2.0030277 -2.0023051 -2.0022837 -2.0021854 -2.0021120 -1.4565558 -0.4059933 -0.3833098 -0.3732823 -0.2457499 -0.1973963 0.2291907 0.2702608 0.2930338 0.3225833 0.3301598 0.3652920 0.3813106 0.4379458 0.4493423 0.4685590 0.4714367 0.4754321 0.5682201 0.5800399 0.6357579 0.6424033 0.7791701 0.8281373 0.8786946 0.8974851 0.9580248 0.9676957 1.0139870 1.0656816 1.0994604 1.1279466 1.1461283 1.1768164 1.2040384 1.2162059 1.2445277 1.2648496 1.2762121 1.2863162 1.3170636 1.3732556 1.3936966 1.4370360 1.4758478 1.6280178 1.6912760 1.7585062 1.7675565 1.8044848 1.8221609 1.8786761 1.8896887 1.9315874 1.9626634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 919.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.74000 0.20000 0.62000 2438 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852131 -3.3825958 -3.3824305 -3.3798354 -3.3764817 -3.3758844 -2.0033071 -2.0032649 -2.0031812 -2.0031583 -2.0031158 -2.0030353 -2.0023105 -2.0022972 -2.0021674 -2.0021132 -1.4565819 -0.4019083 -0.3836947 -0.3771675 -0.2466890 -0.1963996 0.2288732 0.2735817 0.2892515 0.3241076 0.3292941 0.3665932 0.3798911 0.4401568 0.4477421 0.4698467 0.4721548 0.4751864 0.5650183 0.5833006 0.6323005 0.6414068 0.7867074 0.8164394 0.8822531 0.9048148 0.9473190 0.9611207 1.0318956 1.0729295 1.0944458 1.1196912 1.1614650 1.1737005 1.2038784 1.2178028 1.2334926 1.2663835 1.2774923 1.2851870 1.3200708 1.3632986 1.3855286 1.4507267 1.4755316 1.6388445 1.6864552 1.7416771 1.7716102 1.8077603 1.8170828 1.8792236 1.9075090 1.9219434 1.9627175 1.9975994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.22000 0.62000 2439 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852561 -3.3825914 -3.3824343 -3.3797923 -3.3764861 -3.3758799 -2.0032853 -2.0032621 -2.0031742 -2.0031581 -2.0031117 -2.0030299 -2.0023017 -2.0022954 -2.0021638 -2.0021050 -1.4565951 -0.3991882 -0.3837564 -0.3799233 -0.2471688 -0.1958841 0.2286922 0.2759698 0.2866307 0.3254306 0.3283649 0.3672054 0.3792039 0.4421860 0.4461039 0.4705088 0.4729163 0.4744905 0.5634118 0.5855735 0.6293706 0.6414848 0.7954535 0.8054202 0.8846021 0.9133276 0.9339035 0.9603681 1.0445116 1.0782824 1.0934308 1.1072049 1.1706509 1.1798968 1.1979329 1.2189634 1.2261921 1.2683848 1.2788998 1.2832770 1.3232222 1.3564664 1.3812434 1.4624209 1.4719295 1.6479113 1.6837706 1.7245127 1.7831383 1.7961648 1.8225377 1.8806892 1.9161761 1.9273793 1.9539834 1.9876022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1190.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.46000 0.62000 2440 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828769 -3.3827839 -3.3822493 -3.3821576 -3.3762492 -3.3761156 -2.0033266 -2.0032907 -2.0032030 -2.0031587 -2.0030638 -2.0030367 -2.0023029 -2.0022814 -2.0021735 -2.0020935 -1.4559530 -0.4354563 -0.3749352 -0.3506729 -0.2328133 -0.2078983 0.2149541 0.2550382 0.3252880 0.3283271 0.3351937 0.3377082 0.4157674 0.4335686 0.4391359 0.4429314 0.4556796 0.4628105 0.5820374 0.6228173 0.6298338 0.6716893 0.7369780 0.8177272 0.8698701 0.9209661 0.9463615 0.9765490 0.9889622 1.0771301 1.0832125 1.1289026 1.1460680 1.1816439 1.1888340 1.2158248 1.2229147 1.2529951 1.2970519 1.3012542 1.3140023 1.3674842 1.4319280 1.5181493 1.5543791 1.6032352 1.6330664 1.6556192 1.7037600 1.7336589 1.8353350 1.9061112 1.9272891 1.9715971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.62000 2441 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828701 -3.3825567 -3.3824767 -3.3821639 -3.3762152 -3.3761484 -2.0033154 -2.0032851 -2.0031935 -2.0031645 -2.0030501 -2.0030333 -2.0022949 -2.0022824 -2.0021742 -2.0020852 -1.4558764 -0.4359982 -0.3745198 -0.3508361 -0.2329572 -0.2070191 0.2136262 0.2534919 0.3271347 0.3304258 0.3341890 0.3372370 0.4198620 0.4282220 0.4403762 0.4414512 0.4548302 0.4626626 0.5854734 0.6194738 0.6286718 0.6719309 0.7343436 0.8186201 0.8664902 0.9186786 0.9462530 0.9799176 0.9910460 1.0785254 1.0909097 1.1298443 1.1450621 1.1831173 1.1910106 1.2175274 1.2234111 1.2548489 1.2975766 1.3032126 1.3141305 1.3594134 1.4288826 1.5422684 1.5521379 1.6011900 1.6254941 1.6505861 1.7039064 1.7170428 1.8284333 1.9116019 1.9318651 1.9760615 1.9971391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 647.838 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.50000 0.62000 2442 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829019 -3.3829011 -3.3821336 -3.3821329 -3.3761822 -3.3761810 -2.0033303 -2.0032958 -2.0031996 -2.0031601 -2.0030370 -2.0030293 -2.0022959 -2.0022902 -2.0021681 -2.0020839 -1.4558038 -0.4358740 -0.3743666 -0.3515487 -0.2332764 -0.2059248 0.2133283 0.2513364 0.3290902 0.3311837 0.3329895 0.3379438 0.4221316 0.4231529 0.4416958 0.4424017 0.4535093 0.4631938 0.5878723 0.6134149 0.6297885 0.6680077 0.7329662 0.8244993 0.8645787 0.9098960 0.9506408 0.9830773 0.9910631 1.0830922 1.0960973 1.1312216 1.1516337 1.1824799 1.1918077 1.2188047 1.2236153 1.2518497 1.2961210 1.3064907 1.3110964 1.3640923 1.4239322 1.5417512 1.5707598 1.5892565 1.6096487 1.6520814 1.7024303 1.7228562 1.8210670 1.9096455 1.9318362 1.9879382 1.9918174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 674.311 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.52000 0.62000 2443 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832434 -3.3829348 -3.3821019 -3.3817934 -3.3762152 -3.3761478 -2.0033390 -2.0032998 -2.0032132 -2.0031521 -2.0030391 -2.0030366 -2.0022976 -2.0022918 -2.0021729 -2.0020924 -1.4557362 -0.4350879 -0.3744753 -0.3527997 -0.2336429 -0.2047694 0.2141326 0.2487603 0.3284753 0.3319416 0.3337342 0.3387396 0.4171204 0.4238172 0.4439296 0.4448555 0.4520795 0.4641991 0.5876800 0.6086010 0.6302939 0.6612809 0.7326978 0.8345661 0.8641626 0.8987815 0.9583579 0.9766848 0.9987524 1.0784702 1.1070453 1.1379803 1.1593779 1.1831896 1.1907045 1.2196133 1.2240970 1.2422584 1.2931364 1.3041997 1.3146163 1.3799121 1.4167427 1.5358811 1.5555379 1.5897047 1.6226966 1.6371299 1.7069163 1.7426554 1.8129566 1.9046627 1.9314245 1.9798797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.62000 2444 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835753 -3.3829668 -3.3820708 -3.3814647 -3.3762471 -3.3761159 -2.0033434 -2.0033000 -2.0032115 -2.0031503 -2.0030482 -2.0030333 -2.0022981 -2.0022862 -2.0021767 -2.0020986 -1.4556744 -0.4336545 -0.3748254 -0.3545762 -0.2339933 -0.2036410 0.2160251 0.2460180 0.3263412 0.3322099 0.3352877 0.3399657 0.4120653 0.4235801 0.4466201 0.4478416 0.4514768 0.4655068 0.5838139 0.6061545 0.6290256 0.6542596 0.7333118 0.8466236 0.8653911 0.8892459 0.9633645 0.9723872 1.0074116 1.0697071 1.1217654 1.1447806 1.1649557 1.1835295 1.1919220 1.2195571 1.2255245 1.2290957 1.2890790 1.3022044 1.3224152 1.3987633 1.4091601 1.5201353 1.5370230 1.5906070 1.6180112 1.6536804 1.7124321 1.7662521 1.8042860 1.9003405 1.9309341 1.9709775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.56000 0.62000 2445 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838917 -3.3829974 -3.3820412 -3.3811512 -3.3762775 -3.3760851 -2.0033357 -2.0032973 -2.0032094 -2.0031495 -2.0030402 -2.0030256 -2.0022959 -2.0022809 -2.0021744 -2.0020980 -1.4556189 -0.4315997 -0.3753786 -0.3568630 -0.2343154 -0.2025741 0.2188942 0.2433915 0.3242451 0.3304304 0.3375158 0.3416210 0.4073777 0.4228664 0.4473283 0.4499045 0.4546961 0.4669969 0.5777458 0.6037282 0.6259758 0.6489711 0.7347284 0.8540398 0.8719448 0.8845562 0.9557629 0.9805380 1.0149929 1.0631621 1.1355663 1.1474190 1.1699147 1.1766032 1.2009646 1.2142729 1.2196594 1.2305329 1.2852652 1.3018006 1.3319535 1.3938275 1.4244045 1.4952353 1.5261138 1.5914617 1.6069388 1.6851211 1.7184097 1.7869034 1.7970228 1.8983499 1.9297431 1.9631084 1.9898383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.62000 2446 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841867 -3.3830264 -3.3820132 -3.3808602 -3.3763059 -3.3760564 -2.0033349 -2.0032951 -2.0032065 -2.0031468 -2.0030371 -2.0030173 -2.0023135 -2.0022849 -2.0021765 -2.0021030 -1.4555701 -0.4289614 -0.3760834 -0.3596389 -0.2346253 -0.2015712 0.2224779 0.2412162 0.3221696 0.3278127 0.3391659 0.3437242 0.4030822 0.4221492 0.4461189 0.4524789 0.4595038 0.4685649 0.5713686 0.5984368 0.6231930 0.6451803 0.7370422 0.8529772 0.8833547 0.8883697 0.9471448 0.9876942 1.0219358 1.0612093 1.1393893 1.1510759 1.1671120 1.1775182 1.2032558 1.2093814 1.2206610 1.2359311 1.2819615 1.3019022 1.3404966 1.3831537 1.4438886 1.4723678 1.5138739 1.5853551 1.6131312 1.7085540 1.7306583 1.7859664 1.8085404 1.8985831 1.9266814 1.9570087 1.9748819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.62000 2447 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844566 -3.3830535 -3.3819878 -3.3805941 -3.3763324 -3.3760306 -2.0033390 -2.0033029 -2.0032077 -2.0031694 -2.0030454 -2.0030071 -2.0023149 -2.0022824 -2.0021898 -2.0021033 -1.4555280 -0.4257896 -0.3768807 -0.3628734 -0.2349442 -0.2006245 0.2261973 0.2400434 0.3197140 0.3251851 0.3399240 0.3461990 0.3992046 0.4216570 0.4446702 0.4551131 0.4641218 0.4701091 0.5657410 0.5904580 0.6213609 0.6416740 0.7404572 0.8503927 0.8867491 0.9045335 0.9407622 0.9901423 1.0296873 1.0630435 1.1305748 1.1553902 1.1652967 1.1850348 1.1948335 1.2092485 1.2281844 1.2413375 1.2793795 1.3017548 1.3385187 1.3825374 1.4443068 1.4692895 1.5002990 1.5801575 1.6290503 1.7134094 1.7545066 1.7829083 1.8219760 1.8993491 1.9185730 1.9481141 1.9633397 1.9868099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.62000 0.62000 2448 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846968 -3.3830769 -3.3819647 -3.3803576 -3.3763553 -3.3760073 -2.0033349 -2.0032837 -2.0032037 -2.0031719 -2.0030497 -2.0030048 -2.0023093 -2.0022915 -2.0021915 -2.0021054 -1.4554926 -0.4221491 -0.3777094 -0.3665209 -0.2352837 -0.1997323 0.2288771 0.2409112 0.3162817 0.3234622 0.3399093 0.3487388 0.3957696 0.4215142 0.4431458 0.4576405 0.4680556 0.4715413 0.5615067 0.5817864 0.6189522 0.6382305 0.7451883 0.8485037 0.8891337 0.9186734 0.9406003 0.9900405 1.0355600 1.0661628 1.1226868 1.1533390 1.1705775 1.1868786 1.1925699 1.2064612 1.2371367 1.2454309 1.2781333 1.3009275 1.3256155 1.3909788 1.4302180 1.4835544 1.4875760 1.5799758 1.6498131 1.7102169 1.7675322 1.7927483 1.8333388 1.8983123 1.9032519 1.9273890 1.9536416 1.9845169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.62000 2449 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849036 -3.3830969 -3.3819453 -3.3801549 -3.3763747 -3.3759871 -2.0033526 -2.0032776 -2.0031993 -2.0031577 -2.0030566 -2.0029954 -2.0023255 -2.0022816 -2.0021963 -2.0020941 -1.4554637 -0.4181252 -0.3785143 -0.3705108 -0.2356371 -0.1989082 0.2297192 0.2443759 0.3119912 0.3228093 0.3392485 0.3511022 0.3928157 0.4217894 0.4415099 0.4599445 0.4710248 0.4727704 0.5590592 0.5738709 0.6145304 0.6355020 0.7513363 0.8461825 0.8910367 0.9255201 0.9494859 0.9923577 1.0327032 1.0707393 1.1227075 1.1512980 1.1733023 1.1788410 1.1965818 1.2061721 1.2405334 1.2508547 1.2793547 1.2964897 1.3143515 1.3889369 1.4268813 1.4802939 1.4960230 1.5850845 1.6729259 1.7034835 1.7704824 1.8049924 1.8420878 1.8795355 1.8952372 1.9132548 1.9447369 1.9955741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.62000 2450 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850726 -3.3831133 -3.3819294 -3.3799894 -3.3763911 -3.3759708 -2.0033508 -2.0032727 -2.0031976 -2.0031653 -2.0030609 -2.0029913 -2.0023210 -2.0023099 -2.0021960 -2.0020986 -1.4554410 -0.4138353 -0.3792642 -0.3747192 -0.2359813 -0.1981804 0.2295738 0.2492363 0.3073899 0.3229636 0.3380479 0.3531293 0.3903834 0.4225155 0.4397114 0.4619406 0.4729420 0.4737423 0.5583556 0.5677096 0.6079261 0.6338198 0.7588060 0.8413936 0.8947053 0.9298157 0.9575851 1.0020430 1.0208727 1.0769684 1.1299160 1.1498501 1.1665064 1.1750542 1.1965039 1.2097930 1.2365521 1.2579276 1.2835987 1.2885426 1.3104796 1.3753874 1.4261934 1.4852511 1.5053656 1.5953367 1.6895213 1.7027744 1.7719191 1.8058516 1.8365305 1.8548883 1.8967162 1.9176896 1.9398364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.62000 2451 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3831261 -3.3819175 -3.3798616 -3.3764041 -3.3759584 -2.0033417 -2.0032978 -2.0031960 -2.0031693 -2.0030809 -2.0029899 -2.0023162 -2.0022979 -2.0022059 -2.0021151 -1.4554243 -0.4094659 -0.3802077 -0.3786783 -0.2362830 -0.1975863 0.2292390 0.2542204 0.3029671 0.3237266 0.3364572 0.3547178 0.3885296 0.4236518 0.4377540 0.4635318 0.4739322 0.4744640 0.5579079 0.5650830 0.6000368 0.6328772 0.7672423 0.8337165 0.9013327 0.9344454 0.9605465 1.0010975 1.0235643 1.0827054 1.1361477 1.1478782 1.1585633 1.1714219 1.1974150 1.2098147 1.2320598 1.2622949 1.2829567 1.2910104 1.3098366 1.3598592 1.4193989 1.4993712 1.5118052 1.6105169 1.6839131 1.7230084 1.7687374 1.7930040 1.8258968 1.8378628 1.8990321 1.9282925 1.9458271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1072.974 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.70000 0.62000 2452 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852890 -3.3831348 -3.3819092 -3.3797765 -3.3764125 -3.3759503 -2.0033531 -2.0032973 -2.0031966 -2.0031730 -2.0030846 -2.0029888 -2.0023293 -2.0023022 -2.0022096 -2.0021196 -1.4554134 -0.4053873 -0.3833825 -0.3799533 -0.2365078 -0.1971644 0.2289751 0.2584105 0.2992849 0.3248558 0.3347437 0.3558058 0.3872738 0.4250265 0.4358105 0.4646377 0.4742885 0.4749475 0.5560652 0.5673392 0.5920207 0.6323569 0.7757941 0.8248793 0.9091503 0.9401094 0.9612700 0.9842072 1.0454204 1.0866731 1.1243607 1.1478991 1.1648393 1.1675108 1.1984020 1.2029305 1.2319379 1.2629815 1.2824526 1.2985051 1.3113250 1.3452896 1.4116623 1.5131760 1.5158445 1.6297548 1.6763289 1.7375377 1.7570273 1.7841208 1.8136690 1.8319899 1.9001721 1.9331629 1.9573323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.62000 2453 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831391 -3.3819050 -3.3797334 -3.3764166 -3.3759461 -2.0033558 -2.0032975 -2.0031953 -2.0031746 -2.0030868 -2.0029953 -2.0023306 -2.0023028 -2.0022095 -2.0021237 -1.4554079 -0.4025194 -0.3861692 -0.3802248 -0.2366278 -0.1969451 0.2288417 0.2608919 0.2970914 0.3258332 0.3334621 0.3563570 0.3866434 0.4261425 0.4343992 0.4652082 0.4743746 0.4751785 0.5547150 0.5712410 0.5856000 0.6321174 0.7822211 0.8180722 0.9145034 0.9471729 0.9617733 0.9694747 1.0670233 1.0870030 1.1071670 1.1482742 1.1649002 1.1773877 1.1906320 1.2004001 1.2333506 1.2622154 1.2836067 1.3024842 1.3163645 1.3335769 1.4068720 1.5177892 1.5212045 1.6503162 1.6671366 1.7270150 1.7653242 1.7786326 1.8045576 1.8307336 1.9008555 1.9403495 1.9541707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.10000 0.64000 2454 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844893 -3.3828354 -3.3821908 -3.3805486 -3.3764306 -3.3759366 -2.0033323 -2.0032827 -2.0032045 -2.0031637 -2.0031140 -2.0030374 -2.0023153 -2.0022890 -2.0021667 -2.0021188 -1.4565931 -0.4203680 -0.3812714 -0.3588550 -0.2417496 -0.2031567 0.2307187 0.2618426 0.3077027 0.3188539 0.3293983 0.3568825 0.3897035 0.4357893 0.4549384 0.4613045 0.4674881 0.4704247 0.5700953 0.5957729 0.6399273 0.6591369 0.7617511 0.8485604 0.8824686 0.8944527 0.9293161 0.9803341 1.0147984 1.0469826 1.0837973 1.1039046 1.1516350 1.1651457 1.2004342 1.2077745 1.2366862 1.2673385 1.2873395 1.2930205 1.3245949 1.3556590 1.4379591 1.4580665 1.4704346 1.6029100 1.6845390 1.7285676 1.7511003 1.8194479 1.8455726 1.8811132 1.9083692 1.9346279 1.9968766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.12000 0.64000 2455 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847118 -3.3828135 -3.3822116 -3.3803276 -3.3764525 -3.3759151 -2.0033285 -2.0032780 -2.0032013 -2.0031551 -2.0031062 -2.0030395 -2.0023162 -2.0022824 -2.0021636 -2.0021172 -1.4566795 -0.4161184 -0.3824066 -0.3621264 -0.2440550 -0.2011082 0.2314521 0.2645356 0.3032952 0.3189981 0.3292067 0.3603492 0.3861719 0.4364813 0.4543650 0.4643242 0.4700680 0.4725092 0.5719318 0.5870737 0.6400189 0.6566886 0.7657746 0.8505315 0.8787217 0.8845001 0.9444801 0.9829971 1.0087039 1.0487032 1.0848076 1.1057989 1.1446168 1.1767384 1.1986198 1.2079241 1.2440243 1.2708529 1.2851148 1.2864602 1.3165894 1.3643629 1.4274650 1.4393922 1.4749756 1.6087742 1.6981447 1.7327127 1.7566215 1.8260880 1.8388105 1.8695014 1.8920298 1.9421660 1.9809457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.14000 0.64000 2456 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848985 -3.3827948 -3.3822290 -3.3801418 -3.3764706 -3.3758972 -2.0033178 -2.0032727 -2.0031965 -2.0031496 -2.0031014 -2.0030384 -2.0023175 -2.0022657 -2.0021687 -2.0021092 -1.4567533 -0.4116002 -0.3833974 -0.3658331 -0.2461148 -0.1991962 0.2314633 0.2678795 0.2988525 0.3196188 0.3289980 0.3634347 0.3831063 0.4377125 0.4535847 0.4669669 0.4710633 0.4748860 0.5739099 0.5802798 0.6401781 0.6530281 0.7703071 0.8448749 0.8772000 0.8833432 0.9571325 0.9879768 0.9941937 1.0527592 1.0911292 1.1112487 1.1382464 1.1812300 1.1976140 1.2100133 1.2496219 1.2716513 1.2738606 1.2857484 1.3134386 1.3726100 1.4199073 1.4238314 1.4790733 1.6156059 1.6977569 1.7435693 1.7691886 1.8152129 1.8347402 1.8610512 1.8806753 1.9475955 1.9681589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.16000 0.64000 2457 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850480 -3.3827802 -3.3822425 -3.3799941 -3.3764845 -3.3758833 -2.0032989 -2.0032631 -2.0031919 -2.0031476 -2.0031115 -2.0030307 -2.0023034 -2.0022839 -2.0021548 -2.0021126 -1.4568128 -0.4069914 -0.3841867 -0.3698289 -0.2478168 -0.1975615 0.2311165 0.2715114 0.2945082 0.3206423 0.3286657 0.3659361 0.3806249 0.4394438 0.4525659 0.4691392 0.4718013 0.4762163 0.5710504 0.5806967 0.6391644 0.6495431 0.7756569 0.8339066 0.8786312 0.8881252 0.9625179 0.9751128 1.0024024 1.0580723 1.0907425 1.1206420 1.1376690 1.1760976 1.2013461 1.2122800 1.2487332 1.2626458 1.2753550 1.2851106 1.3138641 1.3712870 1.4107902 1.4250355 1.4810554 1.6233936 1.6922808 1.7560730 1.7737470 1.8023199 1.8250296 1.8671024 1.8768701 1.9404930 1.9652478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.18000 0.64000 2458 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851555 -3.3827695 -3.3822527 -3.3798877 -3.3764955 -3.3758720 -2.0032988 -2.0032593 -2.0031795 -2.0031553 -2.0031199 -2.0030359 -2.0023064 -2.0022909 -2.0021684 -2.0021136 -1.4568564 -0.4026033 -0.3847114 -0.3738411 -0.2490824 -0.1963140 0.2307040 0.2751880 0.2903521 0.3218890 0.3281781 0.3676863 0.3788561 0.4415282 0.4512823 0.4707508 0.4725938 0.4764013 0.5668444 0.5846337 0.6357836 0.6480687 0.7819747 0.8220058 0.8812727 0.8958469 0.9543199 0.9668691 1.0189591 1.0648766 1.0852388 1.1184351 1.1510439 1.1698459 1.2038614 1.2141850 1.2365755 1.2642332 1.2760398 1.2836234 1.3160792 1.3631519 1.4009859 1.4386076 1.4803520 1.6318972 1.6873377 1.7522274 1.7677156 1.8098217 1.8154029 1.8710815 1.8862377 1.9292563 1.9640724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 815.705 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.20000 0.64000 2459 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852211 -3.3827632 -3.3822589 -3.3798235 -3.3765020 -3.3758657 -2.0033029 -2.0032583 -2.0031750 -2.0031615 -2.0031229 -2.0030396 -2.0023068 -2.0022997 -2.0021733 -2.0021155 -1.4568830 -0.3990760 -0.3849040 -0.3772752 -0.2498603 -0.1955332 0.2303980 0.2788141 0.2864291 0.3230479 0.3276054 0.3686460 0.3778571 0.4436322 0.4498226 0.4717459 0.4735506 0.4757362 0.5641965 0.5882329 0.6318277 0.6479546 0.7891245 0.8110966 0.8835671 0.9053850 0.9387679 0.9663996 1.0338708 1.0700586 1.0825889 1.1080729 1.1640592 1.1710835 1.2007391 1.2152905 1.2261562 1.2672875 1.2761970 1.2815936 1.3189984 1.3555511 1.3946227 1.4530827 1.4764491 1.6400647 1.6842755 1.7320292 1.7773828 1.7993978 1.8246282 1.8710072 1.9034848 1.9212858 1.9573271 1.9954051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.22000 0.64000 2460 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827608 -3.3822609 -3.3798014 -3.3765041 -3.3758635 -2.0032808 -2.0032576 -2.0031727 -2.0031600 -2.0031177 -2.0030338 -2.0022987 -2.0022921 -2.0021655 -2.0021073 -1.4568919 -0.3976122 -0.3848701 -0.3788072 -0.2501226 -0.1952674 0.2302878 0.2818052 0.2833372 0.3235812 0.3272962 0.3689349 0.3775537 0.4447763 0.4489319 0.4720842 0.4746294 0.4746969 0.5633174 0.5897423 0.6300920 0.6480275 0.7943332 0.8045847 0.8844521 0.9123094 0.9296215 0.9662961 1.0407349 1.0685885 1.0892775 1.0981895 1.1640324 1.1830743 1.1934437 1.2156415 1.2230494 1.2688726 1.2763780 1.2805809 1.3206864 1.3524986 1.3924234 1.4616339 1.4719104 1.6441282 1.6833276 1.7236747 1.7854509 1.7906226 1.8286612 1.8711604 1.9119726 1.9208958 1.9498267 1.9920367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.44000 0.64000 2461 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830308 -3.3829396 -3.3820928 -3.3820029 -3.3762834 -3.3760824 -2.0033327 -2.0033055 -2.0032032 -2.0031594 -2.0030705 -2.0030355 -2.0023021 -2.0022795 -2.0021725 -2.0021042 -1.4560501 -0.4343790 -0.3755695 -0.3508153 -0.2326882 -0.2089633 0.2170689 0.2570130 0.3234785 0.3251482 0.3344547 0.3400797 0.4113661 0.4381019 0.4391873 0.4451841 0.4562626 0.4635598 0.5766066 0.6233350 0.6358014 0.6683853 0.7406963 0.8198800 0.8759210 0.9188868 0.9476093 0.9759302 0.9846576 1.0774578 1.0782542 1.1189854 1.1508347 1.1762431 1.1862785 1.2127397 1.2218688 1.2530695 1.2957412 1.3000934 1.3130990 1.3818356 1.4357147 1.4937111 1.5643704 1.5925279 1.6260773 1.6863745 1.7027865 1.7533243 1.8436947 1.8901786 1.9179425 1.9714199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.64000 2462 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830253 -3.3826347 -3.3823994 -3.3820091 -3.3762496 -3.3761157 -2.0033337 -2.0033102 -2.0031999 -2.0031695 -2.0030588 -2.0030443 -2.0023044 -2.0022830 -2.0021739 -2.0021007 -1.4559354 -0.4353725 -0.3748472 -0.3509242 -0.2323597 -0.2083154 0.2149363 0.2552371 0.3253597 0.3278126 0.3345403 0.3387065 0.4155456 0.4321922 0.4405678 0.4431568 0.4554011 0.4628112 0.5797135 0.6215792 0.6333494 0.6689243 0.7373257 0.8203038 0.8713056 0.9185097 0.9473459 0.9789199 0.9891989 1.0750971 1.0873888 1.1245812 1.1446649 1.1788924 1.1891346 1.2162728 1.2226679 1.2525418 1.2964569 1.3019545 1.3136894 1.3725954 1.4324507 1.5175480 1.5584467 1.6025596 1.6348189 1.6568695 1.7051305 1.7311620 1.8345591 1.8966596 1.9258185 1.9733999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.64000 2463 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830568 -3.3827444 -3.3822892 -3.3819783 -3.3762145 -3.3761485 -2.0033142 -2.0032837 -2.0031919 -2.0031573 -2.0030387 -2.0030305 -2.0022938 -2.0022814 -2.0021717 -2.0020846 -1.4558237 -0.4357048 -0.3743711 -0.3515803 -0.2323962 -0.2072491 0.2137366 0.2528025 0.3276374 0.3301169 0.3328018 0.3390917 0.4188437 0.4263105 0.4423101 0.4425404 0.4539805 0.4627901 0.5821882 0.6169048 0.6330020 0.6656016 0.7351502 0.8252716 0.8682488 0.9113012 0.9512511 0.9816854 0.9917831 1.0811103 1.0936275 1.1269590 1.1450686 1.1788006 1.1919170 1.2201393 1.2233135 1.2508064 1.2961174 1.3045500 1.3136576 1.3704698 1.4273505 1.5393138 1.5586077 1.5990083 1.6267361 1.6524684 1.7044353 1.7192243 1.8260090 1.8968418 1.9283288 1.9862261 1.9957829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1159.433 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.50000 0.64000 2464 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830903 -3.3830895 -3.3819466 -3.3819460 -3.3761818 -3.3761805 -2.0033209 -2.0032945 -2.0032006 -2.0031500 -2.0030301 -2.0030263 -2.0022917 -2.0022858 -2.0021662 -2.0020915 -1.4557168 -0.4353744 -0.3741570 -0.3527681 -0.2326057 -0.2059879 0.2135999 0.2498818 0.3300570 0.3302405 0.3323227 0.3398415 0.4205831 0.4208353 0.4435448 0.4444803 0.4522600 0.4633486 0.5828465 0.6121359 0.6328743 0.6590728 0.7342088 0.8343709 0.8667342 0.9008257 0.9590495 0.9765211 0.9997596 1.0857210 1.0983740 1.1306438 1.1517233 1.1795570 1.1923570 1.2217029 1.2243011 1.2440667 1.2943238 1.3047068 1.3146395 1.3802264 1.4199101 1.5422435 1.5706908 1.5928618 1.6081612 1.6532219 1.7027731 1.7276048 1.8173611 1.8940558 1.9282558 1.9885623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 0.64000 2465 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831236 -3.3819154 -3.3816112 -3.3762141 -3.3761484 -2.0033400 -2.0033023 -2.0032116 -2.0031486 -2.0030363 -2.0030335 -2.0022973 -2.0022911 -2.0021745 -2.0020943 -1.4556162 -0.4343901 -0.3741999 -0.3544713 -0.2328553 -0.2046955 0.2145764 0.2467186 0.3279034 0.3324773 0.3334169 0.3407444 0.4154894 0.4211016 0.4457977 0.4470205 0.4508313 0.4643158 0.5805595 0.6089539 0.6313514 0.6515669 0.7343103 0.8463024 0.8660858 0.8914592 0.9667195 0.9708874 1.0089910 1.0782796 1.1116438 1.1376097 1.1573562 1.1836718 1.1913269 1.2208285 1.2264674 1.2329238 1.2909389 1.3026012 1.3205324 1.3980055 1.4105273 1.5367891 1.5554179 1.5918218 1.6231373 1.6384627 1.7103367 1.7443935 1.8084553 1.8910483 1.9282478 1.9804784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 866.971 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.54000 0.64000 2466 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3831552 -3.3818851 -3.3812898 -3.3762455 -3.3761167 -2.0033446 -2.0033029 -2.0032101 -2.0031494 -2.0030392 -2.0030255 -2.0022972 -2.0022843 -2.0021725 -2.0020973 -1.4555231 -0.4327708 -0.3744749 -0.3566722 -0.2330835 -0.2034612 0.2166324 0.2435728 0.3257447 0.3320274 0.3359709 0.3419285 0.4106637 0.4206543 0.4467838 0.4490062 0.4525627 0.4655619 0.5756531 0.6063972 0.6275383 0.6457761 0.7353107 0.8567495 0.8671972 0.8873258 0.9592909 0.9809949 1.0168113 1.0701334 1.1257913 1.1428290 1.1624705 1.1808106 1.1979222 1.2179576 1.2206964 1.2308764 1.2868683 1.3019544 1.3294081 1.3976376 1.4206943 1.5215844 1.5372098 1.5935447 1.6189431 1.6554053 1.7175385 1.7643433 1.7996323 1.8897352 1.9282574 1.9722549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.64000 2467 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840597 -3.3831858 -3.3818559 -3.3809870 -3.3762748 -3.3760868 -2.0033360 -2.0032978 -2.0032082 -2.0031468 -2.0030247 -2.0030146 -2.0023057 -2.0022774 -2.0021719 -2.0020976 -1.4554384 -0.4305471 -0.3749412 -0.3593500 -0.2332806 -0.2023198 0.2196295 0.2407101 0.3236800 0.3302151 0.3385340 0.3433048 0.4062503 0.4199367 0.4454342 0.4511913 0.4570555 0.4669783 0.5696224 0.6015084 0.6234044 0.6420308 0.7372397 0.8554692 0.8781553 0.8903110 0.9514577 0.9907333 1.0224005 1.0662964 1.1360681 1.1458026 1.1682238 1.1723176 1.2052008 1.2111024 1.2190251 1.2351852 1.2831898 1.3021892 1.3392658 1.3852337 1.4423250 1.4981661 1.5257384 1.5978628 1.6066899 1.6869491 1.7232544 1.7830444 1.7918463 1.8906506 1.9273515 1.9646466 1.9866345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.64000 2468 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843431 -3.3832142 -3.3818296 -3.3807084 -3.3763025 -3.3760592 -2.0033388 -2.0032988 -2.0032074 -2.0031684 -2.0030320 -2.0030078 -2.0023156 -2.0022840 -2.0021854 -2.0021031 -1.4553630 -0.4277616 -0.3755467 -0.3624768 -0.2334643 -0.2012738 0.2232491 0.2384680 0.3215640 0.3277893 0.3404392 0.3449338 0.4022618 0.4192989 0.4437182 0.4535582 0.4617353 0.4684626 0.5637355 0.5933728 0.6208095 0.6388091 0.7402923 0.8518571 0.8870020 0.9017812 0.9450551 0.9952353 1.0282936 1.0675551 1.1346528 1.1527160 1.1596859 1.1796853 1.1989450 1.2118231 1.2240508 1.2399798 1.2802581 1.3024336 1.3430005 1.3791756 1.4578170 1.4801335 1.5139425 1.5905482 1.6159524 1.7105874 1.7328801 1.7864330 1.7987264 1.8931444 1.9232367 1.9558457 1.9725738 1.9983565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.64000 2469 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845988 -3.3832393 -3.3818060 -3.3804563 -3.3763269 -3.3760347 -2.0033336 -2.0033052 -2.0032062 -2.0031704 -2.0030406 -2.0030014 -2.0023074 -2.0022824 -2.0021884 -2.0021008 -1.4552972 -0.4244697 -0.3762337 -0.3660135 -0.2336558 -0.2003163 0.2267118 0.2375355 0.3189752 0.3255313 0.3412737 0.3469781 0.3987178 0.4189207 0.4419746 0.4559079 0.4659483 0.4699264 0.5588261 0.5840203 0.6182336 0.6355570 0.7447069 0.8498119 0.8912117 0.9177970 0.9414490 0.9944421 1.0354604 1.0711518 1.1277992 1.1493840 1.1646530 1.1878466 1.1922916 1.2090053 1.2329316 1.2442936 1.2784555 1.3024436 1.3325413 1.3870195 1.4485176 1.4876249 1.5018074 1.5852257 1.6335187 1.7134745 1.7545156 1.7866025 1.8114776 1.8953757 1.9126214 1.9397836 1.9577005 1.9865659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.62000 0.64000 2470 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848226 -3.3832610 -3.3817848 -3.3802367 -3.3763483 -3.3760130 -2.0033564 -2.0033000 -2.0032026 -2.0031689 -2.0030374 -2.0029816 -2.0023096 -2.0022850 -2.0021911 -2.0020937 -1.4552414 -0.4207428 -0.3769472 -0.3699011 -0.2338666 -0.1994458 0.2285202 0.2392042 0.3155348 0.3241476 0.3411291 0.3492008 0.3956318 0.4188997 0.4401968 0.4581330 0.4692909 0.4713181 0.5554369 0.5751945 0.6139272 0.6327615 0.7506273 0.8488620 0.8932794 0.9312828 0.9431232 0.9939171 1.0377779 1.0753473 1.1244380 1.1461715 1.1709261 1.1840581 1.1955115 1.2065607 1.2379068 1.2495501 1.2787357 1.3009631 1.3186041 1.3941770 1.4375386 1.4907665 1.5024456 1.5858240 1.6545214 1.7081845 1.7688278 1.7948787 1.8241504 1.8932382 1.8946975 1.9196260 1.9444551 1.9936631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 901.698 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.64000 0.64000 2471 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850116 -3.3832802 -3.3817674 -3.3800533 -3.3763667 -3.3759948 -2.0033638 -2.0033023 -2.0032041 -2.0031696 -2.0030548 -2.0029929 -2.0023249 -2.0023141 -2.0021956 -2.0020997 -1.4551958 -0.4166766 -0.3776607 -0.3740325 -0.2340921 -0.1986744 0.2285508 0.2432829 0.3114719 0.3237116 0.3402575 0.3512765 0.3930354 0.4192865 0.4383393 0.4601215 0.4714745 0.4726392 0.5537994 0.5679106 0.6074192 0.6308280 0.7579803 0.8469834 0.8953448 0.9374462 0.9504072 0.9992444 1.0303198 1.0812179 1.1286396 1.1445565 1.1719839 1.1763276 1.1967524 1.2085381 1.2355172 1.2574561 1.2814187 1.2941200 1.3116714 1.3874163 1.4352678 1.4885734 1.5132976 1.5923385 1.6755510 1.7020973 1.7735774 1.8019799 1.8337169 1.8668249 1.8907058 1.9126867 1.9370235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 692.239 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.66000 0.64000 2472 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851610 -3.3832944 -3.3817535 -3.3799056 -3.3763806 -3.3759802 -2.0033372 -2.0032976 -2.0032003 -2.0031649 -2.0030538 -2.0029870 -2.0023176 -2.0023071 -2.0021954 -2.0020963 -1.4551604 -0.4124092 -0.3789752 -0.3776310 -0.2343112 -0.1980255 0.2280706 0.2480741 0.3073111 0.3240117 0.3388775 0.3530211 0.3909793 0.4200819 0.4363843 0.4618077 0.4726690 0.4737284 0.5533257 0.5633248 0.5994003 0.6295810 0.7664447 0.8423237 0.8999226 0.9413835 0.9550038 1.0076193 1.0218325 1.0875881 1.1372417 1.1441232 1.1635312 1.1717349 1.1978600 1.2108067 1.2309051 1.2640223 1.2847919 1.2895091 1.3107980 1.3730595 1.4307828 1.4977802 1.5209835 1.6048341 1.6837860 1.7089835 1.7741937 1.7984041 1.8297053 1.8440145 1.8932749 1.9175367 1.9371532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.64000 2473 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852696 -3.3833053 -3.3817428 -3.3797995 -3.3763908 -3.3759696 -2.0033491 -2.0032854 -2.0031947 -2.0031689 -2.0030732 -2.0029808 -2.0023340 -2.0022987 -2.0022034 -2.0021048 -1.4551351 -0.4081847 -0.3828708 -0.3784443 -0.2344969 -0.1975310 0.2276300 0.2524543 0.3035912 0.3248133 0.3372400 0.3543299 0.3894861 0.4211780 0.4344250 0.4630859 0.4733400 0.4743132 0.5522349 0.5632644 0.5907939 0.6287720 0.7753329 0.8351744 0.9070455 0.9453956 0.9567254 0.9950319 1.0379212 1.0924129 1.1354813 1.1464894 1.1594683 1.1669378 1.1996224 1.2058115 1.2304875 1.2660091 1.2831758 1.2971126 1.3115966 1.3578827 1.4225982 1.5113477 1.5258397 1.6223457 1.6789893 1.7264593 1.7662278 1.7873361 1.8220277 1.8293202 1.8966089 1.9240047 1.9486448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.70000 0.64000 2474 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853353 -3.3833116 -3.3817367 -3.3797348 -3.3763976 -3.3759636 -2.0033552 -2.0032976 -2.0031927 -2.0031734 -2.0030741 -2.0029654 -2.0023325 -2.0022984 -2.0022055 -2.0021165 -1.4551199 -0.4045620 -0.3864806 -0.3787569 -0.2346215 -0.1972201 0.2273573 0.2555868 0.3009235 0.3257491 0.3357701 0.3551341 0.3885808 0.4222789 0.4327802 0.4638900 0.4736948 0.4745148 0.5506661 0.5672036 0.5824612 0.6283001 0.7831482 0.8279125 0.9139663 0.9507246 0.9575363 0.9792007 1.0600982 1.0936910 1.1199682 1.1490088 1.1601748 1.1711494 1.1954660 1.2014417 1.2328140 1.2647751 1.2845018 1.3057223 1.3129956 1.3446932 1.4156726 1.5218644 1.5284276 1.6422539 1.6736192 1.7295344 1.7606721 1.7813495 1.8106332 1.8255637 1.8981484 1.9307758 1.9562033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.72000 0.64000 2475 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853581 -3.3833139 -3.3817349 -3.3797146 -3.3764003 -3.3759616 -2.0033755 -2.0032992 -2.0031934 -2.0031881 -2.0030815 -2.0029788 -2.0023484 -2.0023189 -2.0022104 -2.0021263 -1.4551149 -0.4029299 -0.3881137 -0.3788579 -0.2346657 -0.1971142 0.2272659 0.2567403 0.2999334 0.3262021 0.3351301 0.3554032 0.3882705 0.4227883 0.4320803 0.4641615 0.4738057 0.4745393 0.5500188 0.5714769 0.5768235 0.6281406 0.7866491 0.8245085 0.9168733 0.9557268 0.9579158 0.9698497 1.0763466 1.0882778 1.1111708 1.1506199 1.1575660 1.1827833 1.1835444 1.2019030 1.2336815 1.2637389 1.2852358 1.3091674 1.3149333 1.3381899 1.4129424 1.5257969 1.5291451 1.6545661 1.6694690 1.7214921 1.7698851 1.7739191 1.8057132 1.8244163 1.8985546 1.9354740 1.9546442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.10000 0.66000 2476 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845867 -3.3829925 -3.3820304 -3.3804489 -3.3764591 -3.3759095 -2.0033288 -2.0032766 -2.0032024 -2.0031547 -2.0031213 -2.0030429 -2.0023159 -2.0022865 -2.0021671 -2.0021214 -1.4568640 -0.4170502 -0.3828961 -0.3594041 -0.2452778 -0.2016769 0.2331255 0.2656260 0.3049120 0.3178925 0.3274451 0.3597174 0.3862054 0.4383684 0.4566264 0.4642923 0.4695400 0.4722899 0.5707789 0.5923941 0.6445115 0.6611396 0.7646224 0.8497658 0.8803451 0.8862951 0.9373362 0.9819237 1.0127990 1.0473405 1.0792858 1.0951675 1.1400484 1.1684312 1.1953768 1.2026950 1.2448169 1.2697056 1.2855645 1.2868192 1.3155476 1.3525415 1.4290593 1.4563461 1.4835097 1.6091155 1.6937141 1.7299655 1.7480385 1.8238628 1.8373650 1.8662561 1.8997039 1.9441149 1.9931741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.12000 0.66000 2477 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847916 -3.3829721 -3.3820493 -3.3802449 -3.3764793 -3.3758899 -2.0033238 -2.0032720 -2.0031995 -2.0031561 -2.0031134 -2.0030395 -2.0023136 -2.0022791 -2.0021632 -2.0021193 -1.4569656 -0.4125899 -0.3840266 -0.3627509 -0.2477228 -0.1995933 0.2333352 0.2685114 0.3010595 0.3181969 0.3271917 0.3631891 0.3828971 0.4393632 0.4561347 0.4671699 0.4711380 0.4748540 0.5737522 0.5841145 0.6444515 0.6586455 0.7681792 0.8499448 0.8746326 0.8817235 0.9518694 0.9856173 1.0014435 1.0490692 1.0824943 1.0998813 1.1325432 1.1782265 1.1953325 1.2023053 1.2508321 1.2703484 1.2749862 1.2859573 1.3109276 1.3625547 1.4169225 1.4419061 1.4876281 1.6145098 1.6971153 1.7424220 1.7553082 1.8242160 1.8325445 1.8511594 1.8813567 1.9507838 1.9793106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 923.860 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.72000 0.14000 0.66000 2478 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849597 -3.3829553 -3.3820645 -3.3800778 -3.3764951 -3.3758740 -2.0032988 -2.0032600 -2.0031935 -2.0031526 -2.0031107 -2.0030571 -2.0023170 -2.0022620 -2.0021657 -2.0021128 -1.4570498 -0.4079596 -0.3849607 -0.3665002 -0.2498018 -0.1977488 0.2329867 0.2717601 0.2972287 0.3189036 0.3270118 0.3661774 0.3801030 0.4408737 0.4553975 0.4696133 0.4720358 0.4768450 0.5740158 0.5807509 0.6433408 0.6558269 0.7723771 0.8410364 0.8758039 0.8832218 0.9625737 0.9823626 0.9953483 1.0526134 1.0826354 1.1103269 1.1296646 1.1767684 1.1974863 1.2052656 1.2522368 1.2608880 1.2740418 1.2850305 1.3105710 1.3669996 1.4147292 1.4291063 1.4892848 1.6204692 1.6929501 1.7527982 1.7687178 1.8076364 1.8293390 1.8471302 1.8738153 1.9479231 1.9705825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 642.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.74000 0.16000 0.66000 2479 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850879 -3.3829426 -3.3820763 -3.3799497 -3.3765079 -3.3758615 -2.0032864 -2.0032594 -2.0031964 -2.0031431 -2.0031187 -2.0030331 -2.0022997 -2.0022758 -2.0021749 -2.0021124 -1.4571147 -0.4033993 -0.3856328 -0.3704555 -0.2514267 -0.1962604 0.2324481 0.2750337 0.2935677 0.3198638 0.3268185 0.3684409 0.3779843 0.4427978 0.4543957 0.4715391 0.4728830 0.4776774 0.5691722 0.5848189 0.6398723 0.6543968 0.7773917 0.8291505 0.8793344 0.8890706 0.9614559 0.9707726 1.0079187 1.0582991 1.0770450 1.1138763 1.1399568 1.1691572 1.2016139 1.2081621 1.2397214 1.2623355 1.2743075 1.2840186 1.3123132 1.3620084 1.4177446 1.4261918 1.4881328 1.6270749 1.6882518 1.7547237 1.7699046 1.8036285 1.8196428 1.8574549 1.8730198 1.9371308 1.9674483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.18000 0.66000 2480 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851749 -3.3829343 -3.3820847 -3.3798649 -3.3765166 -3.3758529 -2.0032977 -2.0032563 -2.0031886 -2.0031598 -2.0031281 -2.0030408 -2.0023075 -2.0022996 -2.0021735 -2.0021175 -1.4571588 -0.3993671 -0.3859624 -0.3742185 -0.2525389 -0.1952176 0.2319708 0.2780754 0.2902543 0.3208165 0.3266013 0.3697898 0.3766989 0.4448868 0.4531749 0.4728584 0.4738429 0.4774497 0.5653857 0.5896348 0.6350023 0.6543104 0.7830162 0.8181836 0.8820153 0.8982501 0.9455051 0.9709482 1.0225420 1.0639841 1.0717176 1.1080010 1.1569881 1.1633668 1.2022983 1.2093404 1.2270149 1.2656013 1.2732002 1.2826050 1.3148043 1.3545523 1.4098303 1.4417886 1.4838179 1.6336095 1.6849606 1.7390095 1.7735796 1.7990169 1.8252301 1.8619660 1.8833814 1.9247912 1.9632920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.20000 0.66000 2481 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852185 -3.3829304 -3.3820887 -3.3798213 -3.3765209 -3.3758487 -2.0032768 -2.0032573 -2.0031885 -2.0031629 -2.0031266 -2.0030439 -2.0023059 -2.0022916 -2.0021683 -2.0021096 -1.4571812 -0.3967745 -0.3859405 -0.3768678 -0.2531030 -0.1946808 0.2317017 0.2803965 0.2877851 0.3214380 0.3264286 0.3703037 0.3762065 0.4465455 0.4520525 0.4735358 0.4748729 0.4766326 0.5634640 0.5929817 0.6313792 0.6545217 0.7879245 0.8104525 0.8835093 0.9082561 0.9314808 0.9712178 1.0338814 1.0584154 1.0807415 1.0976034 1.1577048 1.1773167 1.1952914 1.2093510 1.2210602 1.2687090 1.2713648 1.2817435 1.3170491 1.3496585 1.4055155 1.4552582 1.4773675 1.6385624 1.6836660 1.7260222 1.7803867 1.7902756 1.8328566 1.8621987 1.8993569 1.9135736 1.9572932 1.9977547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42000 0.66000 2482 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831822 -3.3830936 -3.3819376 -3.3818489 -3.3763162 -3.3760488 -2.0033226 -2.0033006 -2.0031944 -2.0031576 -2.0030747 -2.0030268 -2.0022970 -2.0022735 -2.0021605 -2.0020943 -1.4561836 -0.4328685 -0.3764610 -0.3510108 -0.2331606 -0.2096960 0.2198560 0.2593804 0.3214565 0.3217249 0.3333293 0.3425894 0.4070282 0.4395931 0.4426310 0.4478033 0.4569768 0.4646729 0.5718195 0.6235152 0.6414715 0.6650719 0.7451668 0.8224656 0.8833590 0.9150748 0.9487978 0.9735303 0.9813087 1.0741962 1.0802413 1.1079275 1.1512269 1.1701329 1.1829210 1.2107817 1.2204482 1.2564739 1.2951108 1.2983960 1.3130149 1.3905896 1.4411386 1.4767925 1.5714488 1.5759273 1.6302485 1.7011633 1.7142948 1.7726981 1.8556183 1.8737549 1.9073315 1.9715358 1.9989199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 969.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.44000 0.66000 2483 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827907 -3.3822419 -3.3818561 -3.3762832 -3.3760817 -2.0033319 -2.0033079 -2.0031991 -2.0031591 -2.0030685 -2.0030325 -2.0023004 -2.0022778 -2.0021617 -2.0020961 -1.4560325 -0.4343037 -0.3754573 -0.3510690 -0.2321129 -0.2095371 0.2170109 0.2574375 0.3235366 0.3244745 0.3341157 0.3407867 0.4112198 0.4355260 0.4418328 0.4453389 0.4560663 0.4634336 0.5744617 0.6228079 0.6384607 0.6656139 0.7412718 0.8224134 0.8776647 0.9171374 0.9482524 0.9770104 0.9866814 1.0704263 1.0866097 1.1151384 1.1461126 1.1752272 1.1866407 1.2123569 1.2218894 1.2544631 1.2956886 1.3006037 1.3131592 1.3855186 1.4369046 1.4940341 1.5684054 1.5932711 1.6273308 1.6873379 1.7048459 1.7507198 1.8429983 1.8810580 1.9174532 1.9713451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.66000 2484 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832100 -3.3825872 -3.3824466 -3.3818255 -3.3762489 -3.3761156 -2.0033280 -2.0033074 -2.0031924 -2.0031605 -2.0030503 -2.0030374 -2.0022944 -2.0022811 -2.0021711 -2.0020996 -1.4558827 -0.4350882 -0.3746740 -0.3516732 -0.2316576 -0.2087173 0.2149545 0.2547668 0.3257434 0.3273926 0.3333472 0.3404911 0.4148060 0.4296776 0.4431489 0.4439469 0.4546052 0.4628112 0.5768496 0.6194567 0.6368106 0.6628870 0.7383529 0.8263474 0.8736199 0.9121008 0.9515686 0.9791067 0.9918759 1.0737171 1.0943129 1.1211264 1.1409519 1.1760811 1.1902675 1.2175547 1.2226547 1.2519487 1.2956180 1.3029661 1.3146796 1.3800673 1.4312809 1.5166004 1.5638271 1.5998928 1.6369464 1.6589054 1.7097968 1.7293666 1.8322398 1.8826487 1.9235603 1.9808507 1.9993880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.48000 0.66000 2485 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832438 -3.3829345 -3.3821016 -3.3817936 -3.3762145 -3.3761490 -2.0033238 -2.0033025 -2.0032032 -2.0031643 -2.0030388 -2.0030331 -2.0022941 -2.0022852 -2.0021758 -2.0020949 -1.4557368 -0.4352138 -0.3741401 -0.3528029 -0.2315856 -0.2074801 0.2138778 0.2515313 0.3282005 0.3298854 0.3316831 0.3410909 0.4172855 0.4240108 0.4439123 0.4448922 0.4526998 0.4628568 0.5780014 0.6151608 0.6358992 0.6567800 0.7366903 0.8340397 0.8713560 0.9026673 0.9592006 0.9751749 1.0001485 1.0837532 1.0967209 1.1241305 1.1435897 1.1763737 1.1924195 1.2221929 1.2228017 1.2472725 1.2947316 1.3039708 1.3161071 1.3831475 1.4236988 1.5370952 1.5648070 1.5958574 1.6287302 1.6546701 1.7047950 1.7237460 1.8224391 1.8815293 1.9248632 1.9944781 1.9979098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 676.198 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.66000 2486 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832775 -3.3832771 -3.3817619 -3.3817613 -3.3761814 -3.3761807 -2.0033271 -2.0033004 -2.0032026 -2.0031467 -2.0030282 -2.0030241 -2.0022911 -2.0022908 -2.0021681 -2.0020934 -1.4555969 -0.4346828 -0.3738664 -0.3544380 -0.2316868 -0.2060707 0.2138898 0.2479756 0.3289701 0.3312967 0.3319626 0.3419254 0.4182425 0.4188272 0.4454546 0.4468250 0.4507844 0.4634169 0.5768507 0.6116709 0.6342604 0.6489054 0.7362252 0.8445625 0.8698832 0.8937546 0.9677760 0.9695684 1.0101791 1.0867809 1.1011660 1.1299122 1.1483928 1.1808225 1.1927705 1.2219768 1.2250659 1.2397289 1.2926065 1.3031196 1.3201742 1.3965504 1.4139274 1.5432033 1.5698888 1.5970517 1.6079544 1.6550731 1.7031913 1.7323784 1.8130918 1.8800896 1.9253294 1.9884095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 628.500 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.52000 0.66000 2487 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836097 -3.3833110 -3.3817306 -3.3814328 -3.3762130 -3.3761485 -2.0033292 -2.0033025 -2.0032018 -2.0031479 -2.0030288 -2.0030246 -2.0022924 -2.0022887 -2.0021708 -2.0020937 -1.4554651 -0.4335088 -0.3738433 -0.3565583 -0.2318245 -0.2046613 0.2150201 0.2443574 0.3270521 0.3324564 0.3340731 0.3429409 0.4137139 0.4184064 0.4465063 0.4487533 0.4509422 0.4643526 0.5731181 0.6089348 0.6300654 0.6424815 0.7367862 0.8561423 0.8670187 0.8904487 0.9599867 0.9813375 1.0192017 1.0783880 1.1147887 1.1360899 1.1524869 1.1843358 1.1953508 1.2202590 1.2224787 1.2347806 1.2888235 1.3022679 1.3277105 1.4015895 1.4166486 1.5389591 1.5548321 1.5946158 1.6244370 1.6407324 1.7136031 1.7445268 1.8042890 1.8797736 1.9259129 1.9809936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.66000 2488 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839265 -3.3833427 -3.3817015 -3.3811199 -3.3762437 -3.3761176 -2.0033354 -2.0033059 -2.0032087 -2.0031466 -2.0030202 -2.0030182 -2.0022933 -2.0022792 -2.0021651 -2.0020960 -1.4553429 -0.4317153 -0.3740427 -0.3591414 -0.2319392 -0.2033422 0.2172152 0.2409187 0.3250606 0.3317460 0.3368305 0.3441281 0.4092113 0.4178213 0.4450417 0.4504838 0.4548252 0.4655492 0.5677098 0.6044818 0.6244469 0.6388170 0.7383326 0.8580599 0.8722156 0.8940190 0.9529235 0.9931792 1.0250986 1.0722842 1.1270431 1.1394282 1.1591357 1.1772217 1.2041329 1.2144040 1.2194165 1.2366541 1.2848396 1.3023567 1.3375824 1.3881548 1.4387627 1.5244667 1.5378759 1.5965007 1.6208629 1.6577058 1.7222516 1.7593711 1.7965770 1.8813734 1.9262458 1.9730169 1.9983547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 699.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.66000 2489 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842223 -3.3833717 -3.3816742 -3.3808294 -3.3762723 -3.3760888 -2.0033401 -2.0033015 -2.0032079 -2.0031674 -2.0030203 -2.0030093 -2.0023157 -2.0022863 -2.0021823 -2.0021020 -1.4552318 -0.4293374 -0.3744219 -0.3621617 -0.2320242 -0.2021466 0.2203110 0.2378978 0.3231021 0.3300119 0.3393553 0.3453404 0.4051351 0.4171200 0.4430434 0.4525023 0.4593681 0.4669134 0.5618471 0.5963756 0.6208460 0.6358606 0.7410149 0.8534799 0.8835555 0.9023547 0.9474213 1.0015647 1.0285039 1.0719919 1.1315202 1.1458250 1.1593474 1.1737845 1.2028778 1.2148106 1.2206885 1.2404512 1.2815494 1.3027646 1.3453379 1.3777066 1.4593288 1.5030730 1.5269704 1.6041872 1.6069576 1.6889437 1.7266494 1.7746600 1.7910166 1.8847622 1.9247545 1.9639061 1.9838724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.66000 2490 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844925 -3.3833987 -3.3816492 -3.3805639 -3.3762981 -3.3760624 -2.0033404 -2.0033018 -2.0032063 -2.0031697 -2.0030274 -2.0030034 -2.0023154 -2.0022845 -2.0021840 -2.0021016 -1.4551329 -0.4264225 -0.3749289 -0.3655844 -0.2320977 -0.2010762 0.2239190 0.2356450 0.3210042 0.3278214 0.3412670 0.3466255 0.4015070 0.4165596 0.4410415 0.4545672 0.4637035 0.4683702 0.5564841 0.5864305 0.6180431 0.6327739 0.7450849 0.8508167 0.8914635 0.9147570 0.9443191 1.0022105 1.0345461 1.0757299 1.1296901 1.1454704 1.1579017 1.1822475 1.1972740 1.2120473 1.2290633 1.2445875 1.2792815 1.3033637 1.3390038 1.3820218 1.4664337 1.4940715 1.5162085 1.5954022 1.6193032 1.7115556 1.7337685 1.7878647 1.7897453 1.8887807 1.9189200 1.9504947 1.9665666 1.9937937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.66000 2491 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847331 -3.3834223 -3.3816269 -3.3803276 -3.3763208 -3.3760392 -2.0033473 -2.0033002 -2.0032054 -2.0031726 -2.0030349 -2.0029852 -2.0023115 -2.0022950 -2.0021884 -2.0020978 -1.4550469 -0.4230315 -0.3755110 -0.3693597 -0.2321814 -0.2001240 0.2269246 0.2351175 0.3183992 0.3259089 0.3421298 0.3482141 0.3983311 0.4162859 0.4390776 0.4565992 0.4672741 0.4699293 0.5523023 0.5767139 0.6138672 0.6299308 0.7507352 0.8502333 0.8952056 0.9290014 0.9442166 0.9992972 1.0402390 1.0802832 1.1269743 1.1377847 1.1663843 1.1887394 1.1932814 1.2086716 1.2346904 1.2495966 1.2788197 1.3033904 1.3242015 1.3935537 1.4541872 1.5010027 1.5106482 1.5907867 1.6373792 1.7117508 1.7549178 1.7893808 1.8035343 1.8912812 1.9053096 1.9319273 1.9459506 1.9948546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.62000 0.66000 2492 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849403 -3.3834428 -3.3816080 -3.3801251 -3.3763408 -3.3760194 -2.0033628 -2.0033121 -2.0032032 -2.0031612 -2.0030339 -2.0029810 -2.0023130 -2.0022887 -2.0021857 -2.0020935 -1.4549746 -0.4192436 -0.3761472 -0.3733896 -0.2322865 -0.1992880 0.2276374 0.2377371 0.3150830 0.3248147 0.3419135 0.3500310 0.3956255 0.4163709 0.4371140 0.4585049 0.4695871 0.4716973 0.5497043 0.5683304 0.6075582 0.6277752 0.7579418 0.8502868 0.8968582 0.9410912 0.9467025 0.9999706 1.0380712 1.0856157 1.1284780 1.1344028 1.1717046 1.1835654 1.1965900 1.2076753 1.2341334 1.2572727 1.2805223 1.2994155 1.3134931 1.3965712 1.4460698 1.4963116 1.5211604 1.5924697 1.6574347 1.7059360 1.7702550 1.7938487 1.8189626 1.8812284 1.8902186 1.9160288 1.9343672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.66000 2493 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851100 -3.3834597 -3.3815925 -3.3799601 -3.3763568 -3.3760029 -2.0033592 -2.0033031 -2.0032042 -2.0031647 -2.0030488 -2.0029923 -2.0023277 -2.0023155 -2.0021945 -2.0020984 -1.4549163 -0.4151671 -0.3780008 -0.3763651 -0.2324087 -0.1985780 0.2270529 0.2421203 0.3113643 0.3245605 0.3409274 0.3517680 0.3934119 0.4168439 0.4351175 0.4601896 0.4708743 0.4732734 0.5486112 0.5621584 0.5996224 0.6262264 0.7664104 0.8487288 0.8994885 0.9472002 0.9509474 1.0069712 1.0289702 1.0921989 1.1331916 1.1354908 1.1690937 1.1779630 1.1973446 1.2103135 1.2294217 1.2653655 1.2841344 1.2915356 1.3118739 1.3867475 1.4421543 1.4989937 1.5302395 1.6010947 1.6739979 1.7037481 1.7755913 1.7966812 1.8284162 1.8553105 1.8866040 1.9122582 1.9307156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 632.044 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.66000 0.66000 2494 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834726 -3.3815801 -3.3798328 -3.3763691 -3.3759904 -2.0033526 -2.0033012 -2.0031989 -2.0031660 -2.0030482 -2.0029786 -2.0023181 -2.0023062 -2.0021923 -2.0021010 -1.4548724 -0.4109719 -0.3822054 -0.3769501 -0.2325309 -0.1980131 0.2263829 0.2465524 0.3077692 0.3249352 0.3395031 0.3532073 0.3917272 0.4176487 0.4331308 0.4615743 0.4716627 0.4742210 0.5479023 0.5595950 0.5909088 0.6251042 0.7755491 0.8442696 0.9048648 0.9491343 0.9551884 1.0042899 1.0329787 1.0979483 1.1329471 1.1432214 1.1595295 1.1739535 1.1994836 1.2081943 1.2279251 1.2693080 1.2839500 1.2945294 1.3132553 1.3721540 1.4346842 1.5100005 1.5359401 1.6158759 1.6775642 1.7145636 1.7741395 1.7902402 1.8252483 1.8353612 1.8905118 1.9149584 1.9373756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.66000 2495 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853265 -3.3834812 -3.3815719 -3.3797473 -3.3763772 -3.3759822 -2.0033559 -2.0032991 -2.0031960 -2.0031690 -2.0030493 -2.0029636 -2.0023338 -2.0022993 -2.0021937 -2.0021026 -1.4548430 -0.4069995 -0.3862532 -0.3772857 -0.2326301 -0.1976181 0.2259093 0.2501288 0.3048587 0.3256440 0.3380236 0.3542180 0.3905898 0.4186055 0.4313488 0.4625619 0.4721267 0.4746384 0.5465011 0.5615750 0.5821607 0.6243481 0.7842490 0.8380052 0.9117013 0.9509229 0.9585714 0.9895213 1.0525482 1.1005878 1.1299040 1.1382357 1.1630114 1.1706055 1.1993819 1.2018924 1.2309188 1.2677131 1.2852140 1.3036689 1.3152452 1.3579060 1.4262694 1.5215672 1.5389872 1.6341147 1.6754875 1.7262308 1.7640569 1.7837308 1.8176281 1.8232297 1.8944608 1.9207562 1.9508812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.66000 2496 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853705 -3.3834857 -3.3815680 -3.3797050 -3.3763824 -3.3759782 -2.0033693 -2.0033248 -2.0031962 -2.0031859 -2.0030681 -2.0029534 -2.0023520 -2.0022980 -2.0022080 -2.0021142 -1.4548283 -0.4041423 -0.3891515 -0.3774554 -0.2326859 -0.1974145 0.2256745 0.2521500 0.3031981 0.3262391 0.3370154 0.3547365 0.3900150 0.4193211 0.4302029 0.4630760 0.4723394 0.4747498 0.5453818 0.5666951 0.5740353 0.6239580 0.7902441 0.8329624 0.9165808 0.9538122 0.9618270 0.9762994 1.0737362 1.0951971 1.1199869 1.1366779 1.1661638 1.1762988 1.1883342 1.2031551 1.2331676 1.2653536 1.2868219 1.3116457 1.3161161 1.3477228 1.4208474 1.5285700 1.5401392 1.6486704 1.6762807 1.7203691 1.7668493 1.7774532 1.8082333 1.8200752 1.8959809 1.9268358 1.9572290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.10000 0.68000 2497 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846756 -3.3831476 -3.3818714 -3.3803571 -3.3764860 -3.3758837 -2.0033160 -2.0032603 -2.0031949 -2.0031552 -2.0031269 -2.0030399 -2.0023099 -2.0022816 -2.0021547 -2.0021215 -1.4571510 -0.4134676 -0.3845382 -0.3599836 -0.2491918 -0.1999766 0.2350850 0.2688066 0.3035889 0.3170277 0.3254867 0.3625436 0.3828007 0.4409514 0.4583272 0.4673105 0.4710510 0.4746274 0.5723790 0.5887263 0.6492022 0.6631351 0.7662777 0.8517947 0.8708865 0.8872705 0.9451789 0.9829787 1.0084510 1.0488071 1.0759275 1.0888916 1.1272805 1.1714421 1.1892779 1.1978227 1.2518499 1.2690863 1.2764694 1.2862579 1.3088442 1.3518057 1.4157172 1.4604211 1.4987598 1.6148225 1.6954045 1.7364969 1.7455183 1.8210564 1.8300740 1.8525139 1.8845791 1.9511272 1.9918209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.12000 0.68000 2498 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848626 -3.3831293 -3.3818885 -3.3801713 -3.3765045 -3.3758660 -2.0033067 -2.0032584 -2.0031944 -2.0031564 -2.0031291 -2.0030576 -2.0023166 -2.0022740 -2.0021565 -2.0021210 -1.4572630 -0.4088608 -0.3856199 -0.3633897 -0.2516750 -0.1979412 0.2347399 0.2714895 0.3006432 0.3174097 0.3252861 0.3659710 0.3797385 0.4422299 0.4578278 0.4699973 0.4722215 0.4771854 0.5756754 0.5817351 0.6481992 0.6611558 0.7692809 0.8488638 0.8676823 0.8857344 0.9579098 0.9855591 0.9963179 1.0500337 1.0757009 1.0986924 1.1223434 1.1767129 1.1920656 1.1970352 1.2551825 1.2598418 1.2733576 1.2853323 1.3073951 1.3601414 1.4077487 1.4477095 1.5002669 1.6193195 1.6930870 1.7485508 1.7571012 1.8160223 1.8297469 1.8341483 1.8720297 1.9507759 1.9802942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.14000 0.68000 2499 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850104 -3.3831145 -3.3819021 -3.3800227 -3.3765186 -3.3758518 -2.0032773 -2.0032565 -2.0031939 -2.0031480 -2.0031216 -2.0030597 -2.0023085 -2.0022573 -2.0021657 -2.0021101 -1.4573529 -0.4042157 -0.3864444 -0.3671471 -0.2536906 -0.1962270 0.2340399 0.2741713 0.2978354 0.3180646 0.3252751 0.3687758 0.3772778 0.4439615 0.4570631 0.4722027 0.4731685 0.4787625 0.5720207 0.5839812 0.6448240 0.6600391 0.7730290 0.8374169 0.8729869 0.8882146 0.9648898 0.9744383 1.0004329 1.0537210 1.0703352 1.1064123 1.1288026 1.1704915 1.1961946 1.2009999 1.2428318 1.2608567 1.2732097 1.2844887 1.3085313 1.3598006 1.4133323 1.4361399 1.4987154 1.6240818 1.6889758 1.7494890 1.7717583 1.8033294 1.8207760 1.8391445 1.8686457 1.9432698 1.9736295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.16000 0.68000 2500 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851183 -3.3831035 -3.3819119 -3.3799156 -3.3765292 -3.3758412 -2.0032808 -2.0032521 -2.0031867 -2.0031429 -2.0031283 -2.0030373 -2.0022993 -2.0022719 -2.0021509 -2.0021133 -1.4574185 -0.3998795 -0.3869206 -0.3709812 -0.2551710 -0.1949313 0.2333295 0.2764978 0.2953993 0.3187834 0.3253624 0.3705892 0.3757039 0.4459674 0.4560596 0.4738440 0.4741667 0.4791760 0.5671257 0.5896426 0.6393522 0.6601692 0.7773886 0.8260836 0.8783850 0.8943245 0.9530164 0.9729706 1.0124306 1.0604145 1.0618128 1.1052080 1.1461553 1.1614733 1.1994202 1.2035772 1.2290453 1.2629548 1.2728374 1.2837385 1.3108039 1.3536300 1.4241618 1.4309976 1.4939562 1.6288942 1.6859877 1.7412357 1.7737640 1.7963996 1.8237881 1.8477286 1.8719345 1.9304830 1.9703046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.18000 0.68000 2501 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851839 -3.3830980 -3.3819182 -3.3798517 -3.3765364 -3.3758348 -2.0032737 -2.0032531 -2.0031893 -2.0031642 -2.0031340 -2.0030545 -2.0023047 -2.0022904 -2.0021704 -2.0021121 -1.4574584 -0.3965378 -0.3869508 -0.3742869 -0.2560742 -0.1941252 0.2328280 0.2781479 0.2936511 0.3193233 0.3254670 0.3711636 0.3752454 0.4478344 0.4549639 0.4748523 0.4752257 0.4787161 0.5640308 0.5947609 0.6339807 0.6606543 0.7815544 0.8174585 0.8816191 0.9035643 0.9372423 0.9742514 1.0246129 1.0511996 1.0714908 1.0985131 1.1530358 1.1668929 1.1989167 1.2015686 1.2198550 1.2640002 1.2719745 1.2828585 1.3128582 1.3477669 1.4193030 1.4455785 1.4865882 1.6331110 1.6844723 1.7283881 1.7757827 1.7892396 1.8325921 1.8524393 1.8835138 1.9153801 1.9667860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 864.647 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.20000 0.68000 2502 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852057 -3.3830957 -3.3819203 -3.3798300 -3.3765385 -3.3758327 -2.0032732 -2.0032528 -2.0031888 -2.0031655 -2.0031320 -2.0030548 -2.0023050 -2.0022885 -2.0021706 -2.0021117 -1.4574718 -0.3952361 -0.3867884 -0.3757502 -0.2563776 -0.1938516 0.2326495 0.2787652 0.2929946 0.3195250 0.3255165 0.3711681 0.3752765 0.4487134 0.4543820 0.4751941 0.4758567 0.4782339 0.5629922 0.5969953 0.6315978 0.6608816 0.7835083 0.8139851 0.8826619 0.9106021 0.9280172 0.9746269 1.0320454 1.0444332 1.0803294 1.0911220 1.1510071 1.1820508 1.1879428 1.2021247 1.2177390 1.2642986 1.2718196 1.2826471 1.3139608 1.3455572 1.4171735 1.4539336 1.4814801 1.6348875 1.6840918 1.7227309 1.7780101 1.7853886 1.8360824 1.8538427 1.8989405 1.9001248 1.9647616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.40000 0.68000 2503 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833307 -3.3832453 -3.3817843 -3.3816988 -3.3763492 -3.3760168 -2.0033213 -2.0032973 -2.0031944 -2.0031580 -2.0030801 -2.0030256 -2.0022947 -2.0022704 -2.0021589 -2.0020961 -1.4563515 -0.4309376 -0.3775781 -0.3512571 -0.2344998 -0.2098083 0.2231753 0.2620408 0.3174856 0.3200787 0.3318936 0.3451667 0.4027609 0.4402754 0.4471342 0.4507235 0.4578700 0.4659900 0.5678141 0.6230239 0.6468183 0.6622790 0.7500451 0.8254672 0.8919186 0.9092291 0.9499278 0.9677173 0.9816580 1.0734919 1.0830080 1.0965809 1.1448696 1.1628865 1.1773834 1.2141190 1.2185654 1.2606153 1.2940709 1.2963360 1.3133077 1.3864690 1.4508661 1.4707043 1.5490692 1.5880586 1.6381774 1.6989340 1.7353894 1.7919529 1.8571763 1.8707039 1.8962988 1.9719073 1.9961465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.68000 2504 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833273 -3.3829464 -3.3820850 -3.3817050 -3.3763159 -3.3760491 -2.0033221 -2.0033022 -2.0031958 -2.0031581 -2.0030771 -2.0030298 -2.0022989 -2.0022739 -2.0021603 -2.0020959 -1.4561660 -0.4328011 -0.3763255 -0.3512687 -0.2325301 -0.2103534 0.2197417 0.2600428 0.3205995 0.3217917 0.3331202 0.3431663 0.4069282 0.4377415 0.4445503 0.4479175 0.4568450 0.4644183 0.5698814 0.6233595 0.6434571 0.6624633 0.7459389 0.8249638 0.8852966 0.9141010 0.9487052 0.9737250 0.9849914 1.0670089 1.0873587 1.1046616 1.1425526 1.1717775 1.1830239 1.2102610 1.2203571 1.2584228 1.2946169 1.2988390 1.3129860 1.3925270 1.4427686 1.4780568 1.5693480 1.5835320 1.6311315 1.7033013 1.7150231 1.7708210 1.8542450 1.8651146 1.9071239 1.9699888 1.9999286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.44000 0.68000 2505 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826046 -3.3824294 -3.3816753 -3.3762821 -3.3760822 -2.0033256 -2.0033122 -2.0031968 -2.0031698 -2.0030692 -2.0030403 -2.0023037 -2.0022803 -2.0021619 -2.0020939 -1.4559797 -0.4340291 -0.3752585 -0.3518259 -0.2313012 -0.2100713 0.2169076 0.2572117 0.3236045 0.3241510 0.3332842 0.3423059 0.4106838 0.4325498 0.4448736 0.4459295 0.4553480 0.4632693 0.5720288 0.6211902 0.6407297 0.6602383 0.7424542 0.8278737 0.8803437 0.9120378 0.9511563 0.9757853 0.9916556 1.0664360 1.0948386 1.1131846 1.1363753 1.1763708 1.1875028 1.2128846 1.2214380 1.2558132 1.2948556 1.3014032 1.3148238 1.3900486 1.4362242 1.4939232 1.5714088 1.5938145 1.6288509 1.6886590 1.7111836 1.7481839 1.8403408 1.8678697 1.9169364 1.9753810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.68000 2506 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833942 -3.3827776 -3.3822581 -3.3816434 -3.3762486 -3.3761152 -2.0033316 -2.0033095 -2.0032010 -2.0031675 -2.0030487 -2.0030361 -2.0022945 -2.0022817 -2.0021643 -2.0021026 -1.4557957 -0.4346065 -0.3744184 -0.3529034 -0.2307154 -0.2090976 0.2149262 0.2537063 0.3259854 0.3272550 0.3324155 0.3425040 0.4136236 0.4269926 0.4449943 0.4460991 0.4533489 0.4627515 0.5734199 0.6175832 0.6388936 0.6547765 0.7400868 0.8340432 0.8774364 0.9041756 0.9586390 0.9731602 0.9998288 1.0743798 1.1002061 1.1176797 1.1355414 1.1760644 1.1913611 1.2187063 1.2223212 1.2520821 1.2947713 1.3030950 1.3174086 1.3887358 1.4282540 1.5156412 1.5688613 1.5970464 1.6392254 1.6614907 1.7165461 1.7283610 1.8285100 1.8680396 1.9210332 1.9900615 1.9995263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 919.463 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.48000 0.68000 2507 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834290 -3.3831231 -3.3819150 -3.3816115 -3.3762139 -3.3761480 -2.0033406 -2.0033076 -2.0032026 -2.0031475 -2.0030377 -2.0030351 -2.0022919 -2.0022865 -2.0021628 -2.0020966 -1.4556168 -0.4345301 -0.3738297 -0.3544772 -0.2305345 -0.2077098 0.2139634 0.2497870 0.3279825 0.3297673 0.3316454 0.3432158 0.4153632 0.4216577 0.4456338 0.4474605 0.4511336 0.4628360 0.5730715 0.6140738 0.6371705 0.6467342 0.7389893 0.8427390 0.8754047 0.8960269 0.9660078 0.9697225 1.0101758 1.0860021 1.0983792 1.1220545 1.1395661 1.1785529 1.1932636 1.2220867 1.2229378 1.2466904 1.2936790 1.3032560 1.3208080 1.3963050 1.4181932 1.5360504 1.5692259 1.5941087 1.6313287 1.6572924 1.7044971 1.7298458 1.8180801 1.8678204 1.9223494 1.9938985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.68000 2508 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834626 -3.3834618 -3.3815801 -3.3815796 -3.3761806 -3.3761798 -2.0033286 -2.0033035 -2.0032012 -2.0031476 -2.0030254 -2.0030159 -2.0022919 -2.0022895 -2.0021557 -2.0020845 -1.4554459 -0.4338065 -0.3734983 -0.3565230 -0.2305306 -0.2061754 0.2141075 0.2457256 0.3277807 0.3312144 0.3331208 0.3441520 0.4155770 0.4169892 0.4465288 0.4491074 0.4499991 0.4634002 0.5703938 0.6111705 0.6333854 0.6392327 0.7390606 0.8529290 0.8707622 0.8938125 0.9591474 0.9813566 1.0206132 1.0858184 1.1040859 1.1287833 1.1427100 1.1848010 1.1945985 1.2214240 1.2226370 1.2416715 1.2907890 1.3026690 1.3269943 1.4059725 1.4127049 1.5449405 1.5683116 1.6014910 1.6094909 1.6576247 1.7030175 1.7365075 1.8089287 1.8687147 1.9233024 1.9884671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.68000 2509 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837871 -3.3834952 -3.3815497 -3.3812586 -3.3762122 -3.3761487 -2.0033324 -2.0033046 -2.0031977 -2.0031596 -2.0030182 -2.0030053 -2.0022908 -2.0022867 -2.0021803 -2.0020909 -1.4552852 -0.4324538 -0.3734106 -0.3590170 -0.2305627 -0.2046733 0.2153696 0.2417677 0.3261990 0.3319420 0.3354128 0.3452639 0.4118647 0.4158275 0.4449551 0.4504168 0.4529600 0.4643218 0.5657525 0.6071135 0.6262194 0.6358321 0.7402035 0.8597943 0.8680951 0.8980108 0.9527401 0.9941969 1.0284612 1.0785098 1.1166322 1.1322072 1.1488238 1.1827458 1.2017663 1.2173680 1.2204081 1.2407709 1.2868648 1.3025250 1.3360800 1.3918991 1.4338130 1.5424222 1.5544010 1.5975140 1.6264975 1.6438158 1.7160343 1.7428018 1.8012599 1.8712825 1.9242583 1.9812978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.54000 0.68000 2510 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840947 -3.3835264 -3.3815216 -3.3809570 -3.3762418 -3.3761186 -2.0033333 -2.0033034 -2.0031981 -2.0031646 -2.0030221 -2.0030127 -2.0023004 -2.0022826 -2.0021832 -2.0020964 -1.4551367 -0.4305000 -0.3735351 -0.3619344 -0.2305737 -0.2032929 0.2176775 0.2381233 0.3244437 0.3313299 0.3378770 0.3464380 0.4077613 0.4151287 0.4426563 0.4520001 0.4571486 0.4655080 0.5601423 0.5992981 0.6213814 0.6331045 0.7425013 0.8552950 0.8783516 0.9049579 0.9482693 1.0060929 1.0314512 1.0759774 1.1238871 1.1366682 1.1560737 1.1742944 1.2055446 1.2175109 1.2184612 1.2430037 1.2830907 1.3031196 1.3458788 1.3785003 1.4558557 1.5287336 1.5396288 1.5990162 1.6236992 1.6602172 1.7260587 1.7517727 1.7955485 1.8755420 1.9240769 1.9725680 1.9951315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.56000 0.68000 2511 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843785 -3.3835548 -3.3814959 -3.3806782 -3.3762690 -3.3760910 -2.0033419 -2.0033089 -2.0032073 -2.0031692 -2.0030161 -2.0030066 -2.0023153 -2.0022904 -2.0021811 -2.0021007 -1.4550023 -0.4279849 -0.3738285 -0.3652427 -0.2305594 -0.2020651 0.2208435 0.2349991 0.3226310 0.3297623 0.3401413 0.3475470 0.4040782 0.4144450 0.4403709 0.4536924 0.4614416 0.4668849 0.5545473 0.5889518 0.6182792 0.6300898 0.7461976 0.8518683 0.8889524 0.9131009 0.9467658 1.0116118 1.0339709 1.0791878 1.1238687 1.1449342 1.1528611 1.1759171 1.2015730 1.2147537 1.2259595 1.2465123 1.2804943 1.3038764 1.3447430 1.3773794 1.4735168 1.5107279 1.5301984 1.6074600 1.6103703 1.6907567 1.7280431 1.7655269 1.7924353 1.8807159 1.9212844 1.9603885 1.9781259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 878.446 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.58000 0.68000 2512 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846348 -3.3835799 -3.3814724 -3.3804268 -3.3762935 -3.3760662 -2.0033559 -2.0033112 -2.0032088 -2.0031714 -2.0030189 -2.0029885 -2.0023193 -2.0022856 -2.0021828 -2.0020990 -1.4548833 -0.4249605 -0.3742421 -0.3688999 -0.2305392 -0.2009901 0.2243850 0.2327778 0.3205985 0.3278490 0.3418262 0.3486300 0.4008473 0.4139585 0.4381804 0.4554225 0.4651680 0.4685040 0.5497280 0.5784550 0.6142458 0.6271578 0.7515301 0.8510306 0.8956764 0.9230070 0.9486633 1.0083096 1.0407426 1.0844215 1.1227824 1.1372268 1.1595197 1.1845608 1.1971821 1.2114366 1.2317253 1.2511666 1.2792985 1.3047435 1.3303130 1.3898694 1.4725811 1.5083615 1.5229513 1.6001812 1.6223632 1.7108688 1.7340823 1.7792364 1.7932351 1.8853337 1.9132792 1.9443239 1.9532873 1.9995868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.60000 0.68000 2513 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848588 -3.3836021 -3.3814517 -3.3802070 -3.3763144 -3.3760439 -2.0033485 -2.0033076 -2.0032010 -2.0031589 -2.0030193 -2.0029631 -2.0022957 -2.0022858 -2.0021779 -2.0020873 -1.4547810 -0.4214939 -0.3747628 -0.3728123 -0.2305340 -0.2000596 0.2265941 0.2329508 0.3180603 0.3262672 0.3425632 0.3498785 0.3980714 0.4137815 0.4360642 0.4571218 0.4676780 0.4705526 0.5462349 0.5690416 0.6081988 0.6247782 0.7585378 0.8519421 0.8982000 0.9339995 0.9527252 1.0048824 1.0435325 1.0897691 1.1223630 1.1313953 1.1679954 1.1892331 1.1950886 1.2084732 1.2326426 1.2581855 1.2804553 1.3036259 1.3166060 1.4001177 1.4611376 1.5066583 1.5286953 1.5967585 1.6399456 1.7091823 1.7555475 1.7860607 1.8035420 1.8865968 1.8968838 1.9266645 1.9334272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.62000 0.68000 2514 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850481 -3.3836212 -3.3814354 -3.3800240 -3.3763325 -3.3760267 -2.0033716 -2.0033261 -2.0032073 -2.0031734 -2.0030364 -2.0029875 -2.0023277 -2.0023202 -2.0021894 -2.0020967 -1.4546962 -0.4176730 -0.3772088 -0.3750377 -0.2305554 -0.1992712 0.2261936 0.2364559 0.3149618 0.3254248 0.3422889 0.3512990 0.3957562 0.4139572 0.4339837 0.4587173 0.4690880 0.4725751 0.5442654 0.5614792 0.6004756 0.6229238 0.7669653 0.8527398 0.8997077 0.9427660 0.9567126 1.0068505 1.0379430 1.0961828 1.1211823 1.1342661 1.1711883 1.1844391 1.1969726 1.2089091 1.2280566 1.2665874 1.2829073 1.2956526 1.3128126 1.3984033 1.4541067 1.5042426 1.5388596 1.6002166 1.6577984 1.7046595 1.7708759 1.7894313 1.8184470 1.8690321 1.8854734 1.9141367 1.9257512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.64000 0.68000 2515 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851978 -3.3836362 -3.3814210 -3.3798768 -3.3763465 -3.3760119 -2.0033554 -2.0033158 -2.0031998 -2.0031698 -2.0030424 -2.0029771 -2.0023220 -2.0023072 -2.0021914 -2.0021005 -1.4546296 -0.4136237 -0.3814881 -0.3755060 -0.2305982 -0.1986308 0.2252544 0.2407818 0.3116761 0.3252939 0.3413053 0.3526742 0.3939328 0.4144782 0.4319485 0.4601279 0.4699706 0.4739647 0.5433504 0.5567408 0.5918856 0.6214700 0.7762775 0.8513467 0.9031168 0.9470147 0.9602314 1.0095294 1.0337400 1.1028417 1.1206497 1.1421753 1.1645419 1.1811533 1.1987090 1.2095744 1.2246540 1.2725496 1.2845613 1.2929132 1.3149590 1.3868103 1.4475233 1.5105091 1.5456347 1.6110772 1.6696037 1.7075974 1.7760234 1.7895643 1.8256604 1.8457542 1.8830214 1.9103261 1.9279196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 0.68000 2516 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853063 -3.3836470 -3.3814109 -3.3797706 -3.3763566 -3.3760014 -2.0033502 -2.0033155 -2.0031929 -2.0031721 -2.0030434 -2.0029611 -2.0023378 -2.0023000 -2.0021907 -2.0020999 -1.4545817 -0.4095663 -0.3857287 -0.3758424 -0.2306489 -0.1981537 0.2245134 0.2446327 0.3087255 0.3256451 0.3400156 0.3537790 0.3926128 0.4152328 0.4300680 0.4612509 0.4705163 0.4746859 0.5422576 0.5560346 0.5832168 0.6203913 0.7855695 0.8472769 0.9087753 0.9485018 0.9638084 0.9990799 1.0465616 1.1069594 1.1207717 1.1439090 1.1592263 1.1780559 1.2007912 1.2035165 1.2273931 1.2708736 1.2859047 1.3006920 1.3184336 1.3725269 1.4384724 1.5212823 1.5491284 1.6266581 1.6730136 1.7184560 1.7721745 1.7839491 1.8215329 1.8282207 1.8883561 1.9120813 1.9396476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.68000 2517 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853724 -3.3836536 -3.3814047 -3.3797065 -3.3763633 -3.3759953 -2.0033615 -2.0033147 -2.0031959 -2.0031783 -2.0030414 -2.0029519 -2.0023363 -2.0022956 -2.0021927 -2.0020998 -1.4545528 -0.4060205 -0.3893835 -0.3760539 -0.2306891 -0.1978581 0.2240706 0.2473004 0.3066474 0.3261426 0.3388903 0.3544844 0.3918114 0.4159655 0.4286311 0.4619808 0.4708092 0.4749512 0.5409210 0.5588850 0.5753502 0.6197157 0.7932100 0.8423635 0.9142504 0.9506670 0.9670179 0.9852739 1.0666167 1.1042444 1.1208584 1.1326608 1.1684063 1.1756063 1.1925250 1.2038356 1.2312062 1.2670954 1.2882233 1.3095387 1.3218723 1.3601332 1.4307325 1.5301261 1.5505130 1.6407956 1.6775943 1.7213344 1.7661141 1.7808238 1.8124047 1.8187727 1.8928710 1.9170728 1.9543459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.70000 0.68000 2518 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853946 -3.3836558 -3.3814027 -3.3796859 -3.3763652 -3.3759933 -2.0033781 -2.0033064 -2.0031944 -2.0031792 -2.0030578 -2.0029492 -2.0023539 -2.0023093 -2.0022052 -2.0020942 -1.4545432 -0.4043813 -0.3910591 -0.3761261 -0.2307045 -0.1977577 0.2239238 0.2482593 0.3058934 0.3263807 0.3384313 0.3547259 0.3915376 0.4162866 0.4280679 0.4622350 0.4709023 0.4750062 0.5403474 0.5616825 0.5710037 0.6194857 0.7964048 0.8399905 0.9164717 0.9525906 0.9696410 0.9772763 1.0830923 1.0934812 1.1206043 1.1287770 1.1733370 1.1784808 1.1840356 1.2044452 1.2324113 1.2655216 1.2890607 1.3139664 1.3232482 1.3546069 1.4276336 1.5335094 1.5507905 1.6458259 1.6843568 1.7140415 1.7728028 1.7742556 1.8068847 1.8164078 1.8942008 1.9201037 1.9604123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.10000 0.70000 2519 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847563 -3.3833010 -3.3817152 -3.3802735 -3.3765122 -3.3758592 -2.0032992 -2.0032550 -2.0031960 -2.0031558 -2.0031328 -2.0030680 -2.0023156 -2.0022725 -2.0021597 -2.0021222 -1.4574494 -0.4096675 -0.3861568 -0.3605819 -0.2534018 -0.1981241 0.2363149 0.2711087 0.3041931 0.3162013 0.3236457 0.3653144 0.3795158 0.4434990 0.4598691 0.4703005 0.4723847 0.4772023 0.5748048 0.5849966 0.6534460 0.6655324 0.7663699 0.8544339 0.8618560 0.8905263 0.9519430 0.9827188 1.0037099 1.0495962 1.0711647 1.0871501 1.1158400 1.1723323 1.1827214 1.1934108 1.2569281 1.2598555 1.2732955 1.2855549 1.3048169 1.3515810 1.4037870 1.4660599 1.5136298 1.6193959 1.6926308 1.7379542 1.7496272 1.8082557 1.8282329 1.8406150 1.8718812 1.9499298 1.9925617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.12000 0.70000 2520 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849243 -3.3832841 -3.3817306 -3.3801065 -3.3765289 -3.3758435 -2.0032946 -2.0032548 -2.0031980 -2.0031607 -2.0031331 -2.0030752 -2.0023194 -2.0022593 -2.0021702 -2.0021176 -1.4575672 -0.4049986 -0.3871374 -0.3640255 -0.2558371 -0.1962036 0.2354146 0.2733078 0.3023709 0.3165334 0.3236430 0.3686307 0.3767378 0.4450174 0.4592774 0.4727546 0.4734936 0.4795153 0.5751303 0.5826014 0.6504700 0.6648908 0.7688681 0.8463308 0.8646831 0.8909466 0.9616472 0.9794842 0.9976715 1.0505266 1.0663920 1.0971986 1.1180980 1.1718581 1.1862313 1.1953796 1.2454798 1.2594000 1.2728942 1.2849232 1.3049224 1.3559244 1.4029769 1.4540140 1.5117588 1.6225222 1.6892802 1.7412864 1.7663182 1.8069257 1.8156432 1.8307025 1.8665248 1.9462310 1.9833152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.14000 0.70000 2521 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850520 -3.3832707 -3.3817423 -3.3799782 -3.3765412 -3.3758308 -2.0032813 -2.0032502 -2.0031942 -2.0031465 -2.0031370 -2.0030531 -2.0022977 -2.0022707 -2.0021512 -2.0021163 -1.4576579 -0.4004879 -0.3877691 -0.3677411 -0.2577186 -0.1946696 0.2343995 0.2752157 0.3007136 0.3169791 0.3239415 0.3710080 0.3748155 0.4468821 0.4584360 0.4745640 0.4747127 0.4807044 0.5694628 0.5884702 0.6448438 0.6653626 0.7721267 0.8344729 0.8720088 0.8945974 0.9596700 0.9725257 1.0049770 1.0528898 1.0598357 1.0996830 1.1337365 1.1628158 1.1900147 1.2002068 1.2314580 1.2602314 1.2733573 1.2845205 1.3067174 1.3523114 1.4151531 1.4434609 1.5065686 1.6257845 1.6867721 1.7372092 1.7741045 1.7977122 1.8158290 1.8324497 1.8687162 1.9364713 1.9784383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.16000 0.70000 2522 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851385 -3.3832623 -3.3817501 -3.3798927 -3.3765498 -3.3758224 -2.0032843 -2.0032474 -2.0031863 -2.0031476 -2.0031400 -2.0030492 -2.0023033 -2.0022896 -2.0021568 -2.0021218 -1.4577193 -0.3966842 -0.3878885 -0.3713298 -0.2589965 -0.1936017 0.2335781 0.2765936 0.2994391 0.3173597 0.3243450 0.3714084 0.3747053 0.4488004 0.4574356 0.4757165 0.4760284 0.4808211 0.5651468 0.5948908 0.6382460 0.6662431 0.7756014 0.8248793 0.8779184 0.9012472 0.9444114 0.9746917 1.0151558 1.0456913 1.0651385 1.0973115 1.1493442 1.1568586 1.1923835 1.2007555 1.2198560 1.2594849 1.2736032 1.2839637 1.3087555 1.3465951 1.4293869 1.4381201 1.4984770 1.6285866 1.6855124 1.7276258 1.7729828 1.7889330 1.8284532 1.8364407 1.8763397 1.9216751 1.9761673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 655.036 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.80000 0.18000 0.70000 2523 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851823 -3.3832585 -3.3817543 -3.3798493 -3.3765542 -3.3758181 -2.0032692 -2.0032469 -2.0031790 -2.0031674 -2.0031381 -2.0030585 -2.0023020 -2.0022861 -2.0021532 -2.0021139 -1.4577504 -0.3945017 -0.3874884 -0.3738690 -0.2596419 -0.1930540 0.2331287 0.2773122 0.2987426 0.3175669 0.3246289 0.3709013 0.3753497 0.4501983 0.4566009 0.4766628 0.4767055 0.4803891 0.5629228 0.5995551 0.6333214 0.6668440 0.7780768 0.8192706 0.8810109 0.9098984 0.9307690 0.9760018 1.0251936 1.0355949 1.0754633 1.0909938 1.1456567 1.1733845 1.1887066 1.1967044 1.2151329 1.2588046 1.2738541 1.2837192 1.3101641 1.3428730 1.4289794 1.4478123 1.4903235 1.6305865 1.6853383 1.7197953 1.7715667 1.7849710 1.8324027 1.8436706 1.8890861 1.9052158 1.9745716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 899.899 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.38000 0.70000 2524 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834757 -3.3833941 -3.3816335 -3.3815518 -3.3763816 -3.3759855 -2.0033188 -2.0032930 -2.0031942 -2.0031582 -2.0030854 -2.0030244 -2.0022917 -2.0022668 -2.0021571 -2.0020979 -1.4565510 -0.4286031 -0.3788838 -0.3515495 -0.2368253 -0.2091593 0.2268530 0.2648172 0.3135933 0.3185648 0.3302317 0.3477740 0.3985835 0.4411786 0.4516011 0.4538636 0.4589668 0.4673813 0.5647414 0.6214953 0.6518816 0.6605511 0.7548792 0.8288252 0.9013458 0.9015650 0.9510186 0.9608407 0.9843894 1.0748980 1.0854776 1.0864363 1.1338049 1.1551929 1.1694293 1.2162582 1.2216026 1.2644781 1.2929359 1.2941361 1.3140314 1.3715226 1.4614677 1.4755291 1.5294501 1.6002881 1.6476479 1.6962884 1.7471423 1.8114207 1.8408316 1.8784740 1.8958211 1.9713526 1.9961633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.40000 0.70000 2525 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834735 -3.3830998 -3.3819299 -3.3815573 -3.3763488 -3.3760171 -2.0033207 -2.0032988 -2.0031957 -2.0031584 -2.0030825 -2.0030285 -2.0022967 -2.0022709 -2.0021586 -2.0020979 -1.4563339 -0.4308777 -0.3774198 -0.3515193 -0.2339101 -0.2104450 0.2229914 0.2629521 0.3164496 0.3201593 0.3317448 0.3456796 0.4026987 0.4392237 0.4482565 0.4508044 0.4577811 0.4656326 0.5661072 0.6230220 0.6481102 0.6601008 0.7509779 0.8279505 0.8939313 0.9090287 0.9483497 0.9696597 0.9851434 1.0658553 1.0873027 1.0958483 1.1341107 1.1661522 1.1773266 1.2138235 1.2184752 1.2626075 1.2935847 1.2967835 1.3132686 1.3870776 1.4528604 1.4729366 1.5487085 1.5943506 1.6391520 1.7016736 1.7350858 1.7914284 1.8493163 1.8675673 1.8972721 1.9691939 1.9984991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.42000 0.70000 2526 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835062 -3.3827613 -3.3822705 -3.3815280 -3.3763151 -3.3760498 -2.0033236 -2.0033039 -2.0031992 -2.0031676 -2.0030734 -2.0030363 -2.0023012 -2.0022729 -2.0021644 -2.0020992 -1.4561132 -0.4325363 -0.3761003 -0.3520357 -0.2316823 -0.2109377 0.2194915 0.2600915 0.3197166 0.3222233 0.3325716 0.3444741 0.4065453 0.4349166 0.4474269 0.4483708 0.4562111 0.4640880 0.5678701 0.6220462 0.6442670 0.6582971 0.7472354 0.8299321 0.8881124 0.9107140 0.9491342 0.9728313 0.9915668 1.0611406 1.0934143 1.1061580 1.1288521 1.1771249 1.1834908 1.2104468 1.2200910 1.2603957 1.2940470 1.2996273 1.3147898 1.3946850 1.4426619 1.4785998 1.5650198 1.5924193 1.6320890 1.7078806 1.7184214 1.7686955 1.8502060 1.8536565 1.9087544 1.9708681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.44000 0.70000 2527 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835413 -3.3826191 -3.3824156 -3.3814964 -3.3762813 -3.3760826 -2.0033243 -2.0033131 -2.0031991 -2.0031674 -2.0030633 -2.0030339 -2.0022935 -2.0022809 -2.0021641 -2.0021041 -1.4558926 -0.4335579 -0.3749760 -0.3530683 -0.2302643 -0.2105555 0.2166739 0.2563910 0.3228733 0.3248448 0.3325723 0.3442059 0.4098024 0.4296579 0.4467014 0.4480147 0.4541556 0.4630330 0.5692982 0.6192971 0.6411612 0.6537792 0.7442860 0.8346522 0.8845340 0.9051706 0.9562114 0.9714635 0.9991297 1.0657951 1.1003001 1.1113163 1.1278303 1.1789449 1.1889535 1.2140789 1.2213094 1.2574679 1.2943514 1.3018208 1.3178681 1.3950472 1.4335815 1.4936741 1.5707867 1.5969376 1.6311912 1.6902266 1.7210134 1.7455832 1.8358291 1.8543696 1.9163396 1.9819276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.46000 0.70000 2528 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835761 -3.3829670 -3.3820704 -3.3814640 -3.3762467 -3.3761156 -2.0033253 -2.0033114 -2.0031960 -2.0031491 -2.0030437 -2.0030287 -2.0022917 -2.0022816 -2.0021602 -2.0020994 -1.4556757 -0.4339325 -0.3740841 -0.3545879 -0.2295447 -0.2094521 0.2147632 0.2521455 0.3253979 0.3277753 0.3321759 0.3446278 0.4121098 0.4243684 0.4464311 0.4488466 0.4517801 0.4625915 0.5694885 0.6160148 0.6386572 0.6464080 0.7425352 0.8415227 0.8818388 0.8981996 0.9627201 0.9702524 1.0088826 1.0764302 1.1013398 1.1140593 1.1328821 1.1792659 1.1926058 1.2192126 1.2221174 1.2535620 1.2940766 1.3032533 1.3218314 1.3980219 1.4232021 1.5151093 1.5706739 1.5973074 1.6416937 1.6644900 1.7210847 1.7311028 1.8235767 1.8551296 1.9193674 1.9948148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.48000 0.70000 2529 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836106 -3.3833100 -3.3817310 -3.3814325 -3.3762125 -3.3761482 -2.0033345 -2.0033094 -2.0031964 -2.0031473 -2.0030309 -2.0030244 -2.0022910 -2.0022845 -2.0021600 -2.0020924 -1.4554658 -0.4336611 -0.3734446 -0.3565672 -0.2292558 -0.2079392 0.2139037 0.2476626 0.3269430 0.3297508 0.3327542 0.3454301 0.4132124 0.4193903 0.4468670 0.4496426 0.4501919 0.4627224 0.5676952 0.6129823 0.6361432 0.6373154 0.7420486 0.8498728 0.8756171 0.8973511 0.9575194 0.9810724 1.0200118 1.0857893 1.0979136 1.1218946 1.1355339 1.1837763 1.1947701 1.2210430 1.2222606 1.2491286 1.2923132 1.3030544 1.3270581 1.4094016 1.4108191 1.5360318 1.5699358 1.5961660 1.6342513 1.6603804 1.7032852 1.7363423 1.8135283 1.8569540 1.9208326 1.9936651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 670.249 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.70000 2530 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836438 -3.3836429 -3.3814022 -3.3814017 -3.3761802 -3.3761797 -2.0033315 -2.0033059 -2.0031970 -2.0031595 -2.0030094 -2.0030014 -2.0022902 -2.0022878 -2.0021641 -2.0020827 -1.4552660 -0.4327550 -0.3730582 -0.3589795 -0.2291506 -0.2063061 0.2141639 0.2432105 0.3267270 0.3308549 0.3347385 0.3464700 0.4129157 0.4151833 0.4451713 0.4509232 0.4516685 0.4633244 0.5638700 0.6091668 0.6280760 0.6338712 0.7427404 0.8581453 0.8685833 0.9019845 0.9518244 0.9942622 1.0301199 1.0822070 1.1070956 1.1263085 1.1396390 1.1862526 1.1997094 1.2195299 1.2208593 1.2467981 1.2889534 1.3029022 1.3350839 1.3964060 1.4281468 1.5474923 1.5663534 1.6059952 1.6123510 1.6607742 1.7016836 1.7395151 1.8056664 1.8605107 1.9221625 1.9884373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.70000 2531 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839607 -3.3836762 -3.3813732 -3.3810901 -3.3762102 -3.3761491 -2.0033394 -2.0033088 -2.0031991 -2.0031679 -2.0030164 -2.0030099 -2.0022906 -2.0022801 -2.0021658 -2.0020833 -1.4550792 -0.4312368 -0.3729077 -0.3617992 -0.2290844 -0.2047374 0.2155365 0.2390066 0.3255101 0.3313648 0.3369080 0.3476411 0.4099613 0.4134532 0.4425670 0.4520960 0.4552161 0.4642889 0.5586886 0.6018664 0.6222319 0.6309892 0.7446275 0.8570406 0.8735241 0.9078539 0.9485061 1.0077649 1.0356508 1.0782267 1.1168158 1.1273433 1.1483921 1.1798417 1.2061079 1.2175780 1.2193696 1.2473802 1.2849982 1.3033841 1.3453145 1.3813307 1.4500416 1.5470137 1.5541661 1.6001652 1.6290425 1.6470962 1.7166734 1.7398230 1.7998721 1.8657537 1.9226742 1.9808860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.70000 2532 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842569 -3.3837065 -3.3813461 -3.3807999 -3.3762387 -3.3761199 -2.0033359 -2.0033130 -2.0032011 -2.0031666 -2.0030107 -2.0030064 -2.0023094 -2.0022902 -2.0021700 -2.0020949 -1.4549075 -0.4291390 -0.3729594 -0.3649961 -0.2290020 -0.2033208 0.2179329 0.2352228 0.3240153 0.3308195 0.3390477 0.3488052 0.4063472 0.4126199 0.4399789 0.4533167 0.4592776 0.4655347 0.5530642 0.5914432 0.6188346 0.6277772 0.7479173 0.8530906 0.8845385 0.9127702 0.9488887 1.0190460 1.0355201 1.0803826 1.1172524 1.1365709 1.1533732 1.1733274 1.2050497 1.2166975 1.2236392 1.2500226 1.2819358 1.3044778 1.3495704 1.3741242 1.4712515 1.5340177 1.5432513 1.6009233 1.6272133 1.6624541 1.7287515 1.7430541 1.7963866 1.8720748 1.9213303 1.9703844 1.9893565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.56000 0.70000 2533 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845275 -3.3837334 -3.3813216 -3.3805343 -3.3762643 -3.3760937 -2.0033371 -2.0033206 -2.0031964 -2.0031719 -2.0030107 -2.0029886 -2.0023081 -2.0022890 -2.0021723 -2.0020913 -1.4547533 -0.4265057 -0.3731717 -0.3685333 -0.2289019 -0.2020838 0.2211429 0.2320314 0.3223572 0.3294597 0.3409417 0.3498480 0.4031031 0.4119539 0.4375277 0.4546284 0.4630849 0.4670922 0.5477954 0.5803835 0.6149623 0.6246162 0.7528787 0.8517174 0.8940195 0.9178277 0.9528140 1.0194177 1.0400549 1.0861582 1.1152903 1.1420609 1.1516762 1.1784768 1.2016467 1.2138869 1.2293267 1.2541476 1.2801929 1.3058281 1.3366187 1.3853232 1.4840612 1.5202116 1.5367391 1.6084194 1.6156399 1.6917960 1.7275992 1.7576265 1.7954084 1.8782842 1.9164541 1.9551027 1.9664629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.58000 0.70000 2534 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847691 -3.3837575 -3.3813001 -3.3802982 -3.3762868 -3.3760704 -2.0033517 -2.0033238 -2.0032041 -2.0031687 -2.0030114 -2.0029706 -2.0023051 -2.0022953 -2.0021723 -2.0020804 -1.4546182 -0.4233942 -0.3735437 -0.3723172 -0.2288040 -0.2010241 0.2245403 0.2298975 0.3204080 0.3278504 0.3422672 0.3508188 0.4002926 0.4115395 0.4352147 0.4560102 0.4658399 0.4692087 0.5435090 0.5700857 0.6092049 0.6219584 0.7596173 0.8527264 0.8984823 0.9263480 0.9582878 1.0134987 1.0465249 1.0920656 1.1135438 1.1351411 1.1610994 1.1868241 1.1978028 1.2103830 1.2308194 1.2602855 1.2804363 1.3062471 1.3209072 1.3992075 1.4785408 1.5170363 1.5370857 1.6050588 1.6244987 1.7085513 1.7345235 1.7715037 1.7984745 1.8824954 1.9061440 1.9370060 1.9411375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.60000 0.70000 2535 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3837782 -3.3812812 -3.3800968 -3.3763063 -3.3760502 -2.0033688 -2.0033226 -2.0032037 -2.0031689 -2.0030215 -2.0029698 -2.0023169 -2.0023109 -2.0021730 -2.0020848 -1.4545036 -0.4198776 -0.3765406 -0.3737730 -0.2287292 -0.2001320 0.2254360 0.2312351 0.3179834 0.3265830 0.3427628 0.3518547 0.3979319 0.4114485 0.4330125 0.4574057 0.4674149 0.4715964 0.5405945 0.5613211 0.6017666 0.6197849 0.7679416 0.8548289 0.8997879 0.9364212 0.9630276 1.0104339 1.0458591 1.0981623 1.1116273 1.1348295 1.1686400 1.1896432 1.1967961 1.2082947 1.2272668 1.2683648 1.2824817 1.3004299 1.3141647 1.4055743 1.4685107 1.5130810 1.5463667 1.6032604 1.6408027 1.7066091 1.7558400 1.7797332 1.8081326 1.8790783 1.8898133 1.9205974 1.9253461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.70000 2536 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851457 -3.3837953 -3.3812662 -3.3799318 -3.3763223 -3.3760342 -2.0033754 -2.0033296 -2.0032038 -2.0031740 -2.0030291 -2.0029774 -2.0023263 -2.0023193 -2.0021755 -2.0020861 -1.4544106 -0.4160549 -0.3807835 -0.3741466 -0.2286864 -0.1994026 0.2242620 0.2352191 0.3151692 0.3259377 0.3424292 0.3529682 0.3960178 0.4116971 0.4308988 0.4587523 0.4683656 0.4734576 0.5390081 0.5548050 0.5933934 0.6179793 0.7773492 0.8560443 0.9016768 0.9436706 0.9661979 1.0114459 1.0403589 1.1047250 1.1110473 1.1405361 1.1683237 1.1866712 1.1980246 1.2095350 1.2219331 1.2755468 1.2849918 1.2933281 1.3162516 1.4001035 1.4608931 1.5141446 1.5543169 1.6089057 1.6561143 1.7054877 1.7707142 1.7836850 1.8203961 1.8583176 1.8806638 1.9107734 1.9221023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.70000 2537 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852751 -3.3838082 -3.3812541 -3.3798043 -3.3763356 -3.3760215 -2.0033564 -2.0033253 -2.0031963 -2.0031697 -2.0030318 -2.0029528 -2.0023225 -2.0023018 -2.0021878 -2.0020929 -1.4543401 -0.4120782 -0.3850708 -0.3744578 -0.2286724 -0.1988395 0.2231859 0.2391893 0.3123703 0.3258445 0.3415525 0.3540003 0.3945703 0.4122294 0.4289303 0.4599487 0.4689544 0.4745771 0.5379574 0.5515192 0.5848938 0.6165452 0.7870435 0.8548010 0.9057656 0.9468378 0.9690930 1.0065534 1.0442175 1.1082584 1.1129978 1.1475914 1.1599286 1.1846416 1.2000438 1.2061490 1.2227728 1.2742017 1.2867179 1.2986177 1.3210132 1.3875844 1.4519883 1.5220517 1.5583563 1.6205481 1.6661012 1.7117036 1.7757181 1.7823007 1.8237034 1.8376922 1.8799809 1.9077409 1.9288011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.66000 0.70000 2538 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838171 -3.3812459 -3.3797191 -3.3763433 -3.3760132 -2.0033629 -2.0033104 -2.0031939 -2.0031676 -2.0030325 -2.0029507 -2.0023383 -2.0022960 -2.0021904 -2.0020878 -1.4542929 -0.4082547 -0.3890960 -0.3746839 -0.2286752 -0.1984535 0.2224656 0.2423182 0.3100921 0.3260721 0.3405529 0.3547813 0.3935943 0.4128750 0.4272909 0.4608686 0.4692772 0.4751021 0.5366400 0.5518719 0.5771564 0.6155432 0.7957503 0.8514740 0.9108730 0.9488342 0.9719382 0.9942258 1.0599766 1.1093018 1.1123156 1.1417016 1.1632342 1.1823793 1.1960549 1.2041630 1.2273936 1.2689063 1.2895309 1.3079429 1.3267676 1.3742692 1.4425363 1.5312688 1.5598204 1.6327097 1.6743700 1.7191711 1.7708481 1.7806497 1.8164202 1.8230883 1.8871399 1.9090820 1.9437592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.70000 2539 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838216 -3.3812417 -3.3796769 -3.3763480 -3.3760089 -2.0033717 -2.0033110 -2.0031930 -2.0031768 -2.0030178 -2.0029499 -2.0023514 -2.0022995 -2.0021829 -2.0020891 -1.4542691 -0.4054320 -0.3920173 -0.3748030 -0.2286811 -0.1982566 0.2221118 0.2440524 0.3088040 0.3263119 0.3398852 0.3551970 0.3931003 0.4133433 0.4263106 0.4613768 0.4694098 0.4752661 0.5356232 0.5539018 0.5717671 0.6150250 0.8013501 0.8484130 0.9142681 0.9516131 0.9744980 0.9831515 1.0791781 1.1014057 1.1097312 1.1357913 1.1729595 1.1802969 1.1872611 1.2054531 1.2307792 1.2654004 1.2909720 1.3151210 1.3308176 1.3648927 1.4363662 1.5371225 1.5600332 1.6390949 1.6871413 1.7141863 1.7714758 1.7784613 1.8072125 1.8159267 1.8923412 1.9116694 1.9599099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.10000 0.72000 2540 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834505 -3.3815623 -3.3801992 -3.3765373 -3.3758359 -2.0032996 -2.0032499 -2.0031943 -2.0031569 -2.0031421 -2.0030710 -2.0023156 -2.0022687 -2.0021598 -2.0021245 -1.4577545 -0.4057110 -0.3877047 -0.3611866 -0.2578232 -0.1961812 0.2365280 0.2727385 0.3066553 0.3153386 0.3221124 0.3679851 0.3763746 0.4459730 0.4610597 0.4732093 0.4738944 0.4798795 0.5771791 0.5821825 0.6564724 0.6689636 0.7649032 0.8544285 0.8574267 0.8951436 0.9567537 0.9798970 1.0012655 1.0468975 1.0664173 1.0876631 1.1089187 1.1687122 1.1773397 1.1908982 1.2475843 1.2589352 1.2734158 1.2850745 1.3020774 1.3504289 1.3954909 1.4717702 1.5269049 1.6224017 1.6890154 1.7307923 1.7588228 1.7921663 1.8237000 1.8320978 1.8659483 1.9460016 1.9953855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.12000 0.72000 2541 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849754 -3.3834353 -3.3815757 -3.3800506 -3.3765517 -3.3758219 -2.0032726 -2.0032488 -2.0031947 -2.0031550 -2.0031374 -2.0030677 -2.0023052 -2.0022533 -2.0021661 -2.0021146 -1.4578733 -0.4011110 -0.3885000 -0.3646366 -0.2601378 -0.1944278 0.2351409 0.2744658 0.3058328 0.3154610 0.3224528 0.3710071 0.3740301 0.4476552 0.4603193 0.4751169 0.4754254 0.4818875 0.5723340 0.5865314 0.6511755 0.6698412 0.7671036 0.8427902 0.8649386 0.8972550 0.9612653 0.9735978 1.0009125 1.0452597 1.0616543 1.0930969 1.1210449 1.1647661 1.1792610 1.1959211 1.2340232 1.2581605 1.2742317 1.2849687 1.3029104 1.3502728 1.4028722 1.4601215 1.5212261 1.6241035 1.6872765 1.7295731 1.7699848 1.7966915 1.8067756 1.8261161 1.8685880 1.9410832 1.9883867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.78000 0.14000 0.72000 2542 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850830 -3.3834245 -3.3815855 -3.3799434 -3.3765623 -3.3758113 -2.0032769 -2.0032452 -2.0031906 -2.0031480 -2.0031398 -2.0030623 -2.0022946 -2.0022641 -2.0021526 -2.0021180 -1.4579599 -0.3970291 -0.3887424 -0.3682367 -0.2618257 -0.1931115 0.2339082 0.2757791 0.3050359 0.3156040 0.3230999 0.3711991 0.3743580 0.4495190 0.4593975 0.4763743 0.4770531 0.4827656 0.5668731 0.5936656 0.6440061 0.6711768 0.7699491 0.8323838 0.8724542 0.9019074 0.9512873 0.9730115 1.0074636 1.0398086 1.0631378 1.0940327 1.1389721 1.1550573 1.1824671 1.1997513 1.2214337 1.2560322 1.2751816 1.2849702 1.3045793 1.3455086 1.4189679 1.4503567 1.5124623 1.6255363 1.6867666 1.7229395 1.7684156 1.7932631 1.8132212 1.8251683 1.8759286 1.9300314 1.9854608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.16000 0.72000 2543 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851476 -3.3834178 -3.3815912 -3.3798788 -3.3765687 -3.3758047 -2.0032556 -2.0032418 -2.0031791 -2.0031497 -2.0031399 -2.0030514 -2.0022943 -2.0022794 -2.0021501 -2.0021154 -1.4580126 -0.3943673 -0.3881196 -0.3713851 -0.2628504 -0.1922954 0.2330835 0.2765808 0.3044648 0.3157059 0.3236920 0.3700805 0.3757820 0.4511683 0.4584814 0.4775229 0.4780595 0.4827575 0.5633857 0.6002177 0.6371208 0.6722657 0.7725283 0.8251317 0.8779963 0.9089101 0.9369768 0.9752140 1.0143536 1.0318394 1.0713317 1.0914179 1.1423727 1.1609649 1.1841166 1.1976148 1.2133897 1.2541473 1.2756532 1.2849775 1.3062047 1.3411939 1.4346716 1.4446181 1.5024647 1.6267531 1.6870834 1.7152535 1.7648102 1.7868152 1.8224600 1.8309929 1.8859898 1.9150940 1.9846022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.18000 0.72000 2544 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851704 -3.3834163 -3.3815934 -3.3798574 -3.3765710 -3.3758028 -2.0032656 -2.0032426 -2.0031772 -2.0031708 -2.0031432 -2.0030621 -2.0022989 -2.0022838 -2.0021535 -2.0021164 -1.4580303 -0.3935930 -0.3874494 -0.3727860 -0.2631940 -0.1920192 0.2327950 0.2768450 0.3042582 0.3157368 0.3239264 0.3696580 0.3763012 0.4518919 0.4580329 0.4780603 0.4783964 0.4825657 0.5621903 0.6032425 0.6339243 0.6726726 0.7736079 0.8224728 0.8800189 0.9149397 0.9281994 0.9760679 1.0187341 1.0266690 1.0785195 1.0869615 1.1390091 1.1724049 1.1815578 1.1931445 1.2115467 1.2533400 1.2757113 1.2848473 1.3065777 1.3394477 1.4387423 1.4459703 1.4971286 1.6271173 1.6872348 1.7119235 1.7629348 1.7849548 1.8227594 1.8367679 1.8962534 1.9025362 1.9842570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.36000 0.72000 2545 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836177 -3.3835396 -3.3814856 -3.3814084 -3.3764133 -3.3759555 -2.0033301 -2.0032887 -2.0031906 -2.0031601 -2.0031167 -2.0030361 -2.0022947 -2.0022620 -2.0021628 -2.0021047 -1.4567788 -0.4258860 -0.3803395 -0.3518832 -0.2400578 -0.2078070 0.2306708 0.2674222 0.3102585 0.3171937 0.3284282 0.3503802 0.3945107 0.4422480 0.4560168 0.4571441 0.4602503 0.4687474 0.5627233 0.6187142 0.6567274 0.6602433 0.7591190 0.8323635 0.8928791 0.9113884 0.9520992 0.9540956 0.9887577 1.0731672 1.0794739 1.0903079 1.1202980 1.1474052 1.1596194 1.2133436 1.2302364 1.2675318 1.2915172 1.2918684 1.3151094 1.3529469 1.4610985 1.4915470 1.5175139 1.6117010 1.6576062 1.6934713 1.7506582 1.8251818 1.8281069 1.8692111 1.9145801 1.9675819 1.9946837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 0.72000 2546 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836159 -3.3832507 -3.3817769 -3.3814131 -3.3763812 -3.3759859 -2.0033205 -2.0032945 -2.0031955 -2.0031586 -2.0030921 -2.0030288 -2.0022950 -2.0022695 -2.0021590 -2.0020999 -1.4565333 -0.4285500 -0.3787042 -0.3518170 -0.2363550 -0.2096887 0.2265911 0.2659802 0.3123757 0.3186664 0.3301063 0.3482524 0.3985491 0.4405234 0.4523172 0.4539183 0.4589068 0.4669458 0.5632752 0.6214563 0.6522065 0.6592918 0.7559240 0.8313170 0.9019508 0.9033313 0.9469012 0.9661041 0.9872044 1.0668577 1.0799890 1.0950706 1.1231243 1.1583713 1.1693844 1.2160274 1.2213985 1.2662941 1.2924104 1.2946093 1.3139637 1.3717285 1.4630451 1.4784032 1.5294724 1.6064112 1.6488284 1.6995239 1.7460676 1.8114791 1.8346829 1.8738219 1.8972309 1.9676464 1.9992353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.40000 0.72000 2547 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836481 -3.3829165 -3.3821130 -3.3813843 -3.3763479 -3.3760180 -2.0033212 -2.0033000 -2.0031974 -2.0031604 -2.0030769 -2.0030267 -2.0022966 -2.0022700 -2.0021617 -2.0021012 -1.4562809 -0.4306228 -0.3771681 -0.3522991 -0.2331262 -0.2109708 0.2225747 0.2633125 0.3153550 0.3206038 0.3313732 0.3468633 0.4024280 0.4369232 0.4505669 0.4511631 0.4572351 0.4651527 0.5645077 0.6217306 0.6470148 0.6579114 0.7523512 0.8325391 0.8966538 0.9076200 0.9450951 0.9713124 0.9921415 1.0582121 1.0871964 1.1033866 1.1199092 1.1735484 1.1778719 1.2137752 1.2183092 1.2647498 1.2931502 1.2976505 1.3149838 1.3878465 1.4529447 1.4738928 1.5453043 1.6021326 1.6405779 1.7085244 1.7361215 1.7899176 1.8393976 1.8625091 1.9005990 1.9677124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1225.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1089.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.42000 0.72000 2548 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836835 -3.3825741 -3.3824586 -3.3813527 -3.3763134 -3.3760509 -2.0033225 -2.0033054 -2.0031989 -2.0031624 -2.0030609 -2.0030279 -2.0023008 -2.0022723 -2.0021613 -2.0020990 -1.4560259 -0.4320766 -0.3757889 -0.3532946 -0.2306336 -0.2114331 0.2190229 0.2595465 0.3187685 0.3230005 0.3320896 0.3462258 0.4058958 0.4320786 0.4489270 0.4504756 0.4551318 0.4636520 0.5657870 0.6200154 0.6422697 0.6545249 0.7490866 0.8359736 0.8923398 0.9054253 0.9507194 0.9711529 0.9988135 1.0591396 1.0955590 1.1049584 1.1226519 1.1814409 1.1857556 1.2112893 1.2198572 1.2626753 1.2936710 1.3006753 1.3179913 1.3968633 1.4406365 1.4785796 1.5591158 1.6013910 1.6341462 1.7108335 1.7273604 1.7661626 1.8399390 1.8464270 1.9105871 1.9743296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 0.72000 2549 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837189 -3.3828088 -3.3822275 -3.3813212 -3.3762794 -3.3760835 -2.0033253 -2.0033142 -2.0031958 -2.0031487 -2.0030534 -2.0030279 -2.0022909 -2.0022797 -2.0021597 -2.0021023 -1.4557724 -0.4328952 -0.3746141 -0.3547690 -0.2290177 -0.2109807 0.2162260 0.2550341 0.3219475 0.3258041 0.3323658 0.3462592 0.4086392 0.4269072 0.4478417 0.4507575 0.4527199 0.4626819 0.5662853 0.6172221 0.6380360 0.6487457 0.7467596 0.8411544 0.8886711 0.9002927 0.9577951 0.9708054 1.0069524 1.0675442 1.0987233 1.1060526 1.1302804 1.1822713 1.1909420 1.2153000 1.2210751 1.2597443 1.2939044 1.3027442 1.3223630 1.4003818 1.4290747 1.4934911 1.5661961 1.6033010 1.6342960 1.6919495 1.7331318 1.7425197 1.8295269 1.8432135 1.9162294 1.9880752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.46000 0.72000 2550 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837539 -3.3831551 -3.3818847 -3.3812895 -3.3762447 -3.3761163 -2.0033262 -2.0033113 -2.0031945 -2.0031470 -2.0030401 -2.0030256 -2.0022907 -2.0022804 -2.0021584 -2.0020983 -1.4555245 -0.4330732 -0.3736760 -0.3566906 -0.2281605 -0.2097780 0.2143848 0.2501520 0.3244278 0.3283961 0.3327880 0.3467990 0.4103622 0.4218860 0.4475941 0.4499938 0.4517527 0.4623360 0.5651984 0.6141737 0.6336595 0.6414305 0.7456743 0.8476566 0.8807413 0.9010649 0.9552874 0.9803216 1.0174009 1.0776544 1.0941642 1.1159481 1.1340015 1.1839725 1.1944664 1.2190570 1.2219971 1.2563307 1.2931473 1.3035409 1.3275084 1.4075157 1.4162843 1.5151113 1.5678965 1.6020523 1.6443593 1.6677387 1.7198051 1.7395030 1.8182158 1.8452612 1.9187011 1.9958999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.72000 2551 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837883 -3.3834944 -3.3815504 -3.3812584 -3.3762115 -3.3761489 -2.0033483 -2.0033106 -2.0031955 -2.0031616 -2.0030219 -2.0030129 -2.0022905 -2.0022886 -2.0021709 -2.0020910 -1.4552859 -0.4326163 -0.3729900 -0.3590299 -0.2277649 -0.2081695 0.2136225 0.2452150 0.3258717 0.3297680 0.3343234 0.3476905 0.4109421 0.4172720 0.4456801 0.4507320 0.4522685 0.4625744 0.5621698 0.6104155 0.6281050 0.6349701 0.7458517 0.8548779 0.8719777 0.9057750 0.9506311 0.9937052 1.0286457 1.0795292 1.0987539 1.1243425 1.1338577 1.1874538 1.1985500 1.2197021 1.2213110 1.2533972 1.2907514 1.3033222 1.3345500 1.4014193 1.4225144 1.5369087 1.5673167 1.6013646 1.6373070 1.6638997 1.7006357 1.7422864 1.8098009 1.8494500 1.9204165 1.9934898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.72000 2552 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838216 -3.3838207 -3.3812292 -3.3812287 -3.3761797 -3.3761793 -2.0033309 -2.0033179 -2.0031995 -2.0031706 -2.0030099 -2.0030046 -2.0022905 -2.0022796 -2.0021631 -2.0020805 -1.4550601 -0.4315402 -0.3725523 -0.3617594 -0.2275633 -0.2064670 0.2139880 0.2404679 0.3259542 0.3305033 0.3364418 0.3488187 0.4103148 0.4134688 0.4427745 0.4527101 0.4537407 0.4633009 0.5575450 0.6037141 0.6229298 0.6303022 0.7472837 0.8578145 0.8706549 0.9103466 0.9487232 1.0078109 1.0375085 1.0762614 1.1103352 1.1230828 1.1409717 1.1851111 1.2050261 1.2185055 1.2198335 1.2528700 1.2870252 1.3037383 1.3444055 1.3855694 1.4428266 1.5507120 1.5639198 1.6103424 1.6159223 1.6640858 1.6987167 1.7411829 1.8040105 1.8555880 1.9213484 1.9879771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 866.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.72000 2553 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838529 -3.3812015 -3.3809275 -3.3762091 -3.3761497 -2.0033427 -2.0033247 -2.0032039 -2.0031761 -2.0030075 -2.0030027 -2.0023001 -2.0022855 -2.0021693 -2.0020854 -1.4548502 -0.4298720 -0.3723421 -0.3648499 -0.2274065 -0.2048601 0.2154567 0.2360907 0.3251127 0.3307725 0.3384528 0.3500455 0.4079866 0.4113837 0.4398734 0.4534284 0.4573380 0.4643873 0.5520703 0.5936572 0.6195481 0.6262270 0.7501269 0.8543805 0.8798196 0.9126389 0.9510633 1.0217033 1.0394107 1.0775302 1.1151266 1.1262071 1.1498455 1.1771892 1.2068046 1.2176599 1.2221298 1.2544714 1.2835650 1.3047999 1.3528262 1.3729699 1.4650250 1.5526193 1.5545053 1.6026453 1.6320721 1.6497892 1.7151255 1.7369603 1.8003796 1.8630366 1.9207852 1.9794125 1.9990354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.72000 2554 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844125 -3.3838817 -3.3811757 -3.3806494 -3.3762359 -3.3761217 -2.0033380 -2.0033241 -2.0031974 -2.0031720 -2.0030057 -2.0029910 -2.0023075 -2.0022910 -2.0021704 -2.0020917 -1.4546590 -0.4276485 -0.3723256 -0.3682685 -0.2272416 -0.2034333 0.2179214 0.2322188 0.3238579 0.3302599 0.3402628 0.3512094 0.4049657 0.4103704 0.4371365 0.4542130 0.4610944 0.4658082 0.5465409 0.5823989 0.6159116 0.6225095 0.7546573 0.8524939 0.8904593 0.9140025 0.9565391 1.0302102 1.0387206 1.0835219 1.1121095 1.1380581 1.1507481 1.1744546 1.2048393 1.2155260 1.2274107 1.2579455 1.2814399 1.3064217 1.3428159 1.3807622 1.4843311 1.5392116 1.5496908 1.6021719 1.6310502 1.6638775 1.7299514 1.7349936 1.7987630 1.8706712 1.9171518 1.9661989 1.9797394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.72000 2555 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846697 -3.3839074 -3.3811525 -3.3803983 -3.3762598 -3.3760967 -2.0033540 -2.0033200 -2.0031957 -2.0031628 -2.0030025 -2.0029689 -2.0023053 -2.0022848 -2.0021669 -2.0020819 -1.4544888 -0.4249184 -0.3725268 -0.3719095 -0.2270693 -0.2022098 0.2211541 0.2289831 0.3223235 0.3291240 0.3417395 0.3522307 0.4021970 0.4097077 0.4345930 0.4551519 0.4641374 0.4677836 0.5416162 0.5714655 0.6104738 0.6194507 0.7610512 0.8532032 0.8973138 0.9192381 0.9627972 1.0240661 1.0475677 1.0895226 1.1104107 1.1405659 1.1522924 1.1815011 1.2020057 1.2125816 1.2295392 1.2633522 1.2810429 1.3079608 1.3262385 1.3961389 1.4918907 1.5285558 1.5475545 1.6090529 1.6203528 1.6917042 1.7260632 1.7518251 1.7995500 1.8770995 1.9097135 1.9470283 1.9563736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.72000 2556 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848937 -3.3839300 -3.3811322 -3.3801790 -3.3762809 -3.3760745 -2.0033503 -2.0033220 -2.0031932 -2.0031639 -2.0030016 -2.0029634 -2.0023014 -2.0022913 -2.0021679 -2.0020778 -1.4543415 -0.4217439 -0.3759844 -0.3726380 -0.2269100 -0.2011846 0.2242064 0.2271176 0.3204365 0.3278342 0.3426691 0.3531555 0.3998330 0.4093621 0.4322252 0.4562327 0.4659521 0.4703321 0.5377965 0.5617003 0.6033442 0.6169097 0.7691877 0.8557588 0.8991007 0.9295069 0.9679678 1.0176495 1.0518587 1.0939387 1.1097378 1.1374365 1.1621377 1.1889808 1.1989934 1.2093760 1.2270455 1.2707874 1.2826541 1.3052468 1.3157499 1.4079077 1.4847371 1.5237361 1.5530505 1.6097985 1.6258136 1.7055599 1.7351879 1.7656310 1.8041111 1.8792593 1.8982240 1.9251496 1.9369501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.72000 2557 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850830 -3.3839492 -3.3811153 -3.3799960 -3.3762988 -3.3760564 -2.0033740 -2.0033239 -2.0031996 -2.0031729 -2.0030209 -2.0029752 -2.0023253 -2.0023154 -2.0021726 -2.0020876 -1.4542189 -0.4182057 -0.3801346 -0.3729046 -0.2267828 -0.2003458 0.2234214 0.2299438 0.3181476 0.3268326 0.3429154 0.3540663 0.3978858 0.4093509 0.4300012 0.4574067 0.4669847 0.4726413 0.5352957 0.5537430 0.5952298 0.6147173 0.7786061 0.8586301 0.9001079 0.9395239 0.9711321 1.0145371 1.0489323 1.0967944 1.1120053 1.1404466 1.1675931 1.1907422 1.1983631 1.2082569 1.2210434 1.2783327 1.2851203 1.2957067 1.3175678 1.4099367 1.4755010 1.5213041 1.5611139 1.6100804 1.6409946 1.7052851 1.7560614 1.7741744 1.8131683 1.8699354 1.8837888 1.9120679 1.9244774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 843.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.62000 0.72000 2558 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839641 -3.3811018 -3.3798490 -3.3763124 -3.3760420 -2.0033783 -2.0033147 -2.0031952 -2.0031672 -2.0030164 -2.0029582 -2.0023257 -2.0023036 -2.0021710 -2.0020768 -1.4541223 -0.4144164 -0.3843818 -0.3731616 -0.2266953 -0.1996858 0.2219459 0.2338792 0.3156554 0.3262973 0.3425632 0.3549540 0.3963651 0.4096565 0.4279380 0.4586076 0.4675828 0.4742370 0.5338166 0.5483201 0.5869049 0.6129071 0.7885619 0.8600343 0.9028222 0.9456619 0.9732788 1.0114276 1.0470560 1.0983166 1.1170560 1.1468245 1.1638640 1.1897795 1.1995688 1.2079250 1.2179986 1.2776275 1.2878403 1.2976118 1.3232563 1.4018114 1.4663493 1.5250205 1.5659218 1.6166185 1.6556159 1.7075170 1.7703280 1.7781182 1.8221851 1.8493385 1.8755958 1.9069218 1.9229856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.72000 2559 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3839754 -3.3810923 -3.3797430 -3.3763223 -3.3760316 -2.0033561 -2.0033211 -2.0031913 -2.0031677 -2.0030260 -2.0029510 -2.0023412 -2.0022966 -2.0021749 -2.0020785 -1.4540525 -0.4105708 -0.3885435 -0.3733743 -0.2266447 -0.1992064 0.2208769 0.2373040 0.3133661 0.3261487 0.3418858 0.3557063 0.3952697 0.4101635 0.4261446 0.4596874 0.4678687 0.4751192 0.5325154 0.5461488 0.5792061 0.6115441 0.7979593 0.8591710 0.9071622 0.9484645 0.9756338 1.0020903 1.0557424 1.0994227 1.1189315 1.1489221 1.1599858 1.1881589 1.1984713 1.2047663 1.2222776 1.2709281 1.2906935 1.3069964 1.3305500 1.3891434 1.4560643 1.5329057 1.5674409 1.6254929 1.6685735 1.7142618 1.7753311 1.7775759 1.8197924 1.8318464 1.8778920 1.9056443 1.9320540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.72000 2560 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854080 -3.3839822 -3.3810860 -3.3796796 -3.3763290 -3.3760253 -2.0033744 -2.0033150 -2.0031908 -2.0031770 -2.0030116 -2.0029485 -2.0023532 -2.0022997 -2.0021683 -2.0020823 -1.4540104 -0.4071376 -0.3921613 -0.3735140 -0.2266210 -0.1989138 0.2202477 0.2396413 0.3117472 0.3261962 0.3412572 0.3562079 0.3946039 0.4106590 0.4248543 0.4604757 0.4679503 0.4754792 0.5312303 0.5465879 0.5732851 0.6106965 0.8051681 0.8570792 0.9110268 0.9511692 0.9777734 0.9906041 1.0718017 1.1002428 1.1111227 1.1436650 1.1677845 1.1860522 1.1911111 1.2060805 1.2269553 1.2656932 1.2924487 1.3159552 1.3375059 1.3775482 1.4471993 1.5399691 1.5673383 1.6316040 1.6835387 1.7160843 1.7729722 1.7794412 1.8093105 1.8201154 1.8873935 1.9048754 1.9498513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 0.72000 2561 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854302 -3.3839845 -3.3810839 -3.3796574 -3.3763310 -3.3760233 -2.0033698 -2.0033153 -2.0031902 -2.0031798 -2.0030091 -2.0029454 -2.0023536 -2.0022899 -2.0021662 -2.0020812 -1.4539963 -0.4054997 -0.3938599 -0.3735626 -0.2266145 -0.1988152 0.2200410 0.2404740 0.3111606 0.3262419 0.3410026 0.3563849 0.3943851 0.4108724 0.4243711 0.4607715 0.4679549 0.4755769 0.5306822 0.5472525 0.5709089 0.6104090 0.8079901 0.8559483 0.9124769 0.9531300 0.9791922 0.9844610 1.0853067 1.0987202 1.1014085 1.1424663 1.1744869 1.1823834 1.1878096 1.2068970 1.2289454 1.2637487 1.2930526 1.3199254 1.3404232 1.3725316 1.4436288 1.5427757 1.5670521 1.6334422 1.6962832 1.7089974 1.7767789 1.7774891 1.8033309 1.8157556 1.8928739 1.9036749 1.9653289 1.9871267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.10000 0.74000 2562 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835966 -3.3814137 -3.3801328 -3.3765606 -3.3758140 -2.0032747 -2.0032456 -2.0031969 -2.0031544 -2.0031479 -2.0030698 -2.0023222 -2.0022665 -2.0021629 -2.0021217 -1.4580615 -0.4016962 -0.3891066 -0.3617828 -0.2623793 -0.1942029 0.2355533 0.2742741 0.3102063 0.3144135 0.3212089 0.3704796 0.3734285 0.4483154 0.4617396 0.4757943 0.4760230 0.4826357 0.5755143 0.5842918 0.6579393 0.6736270 0.7622365 0.8487154 0.8603202 0.9008082 0.9585699 0.9752660 1.0016142 1.0387211 1.0638729 1.0880540 1.1088986 1.1612566 1.1725251 1.1906242 1.2362386 1.2570246 1.2753686 1.2848822 1.2998017 1.3473683 1.3921670 1.4769163 1.5374843 1.6235151 1.6870095 1.7204316 1.7643490 1.7757053 1.8135015 1.8279897 1.8694809 1.9429608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.12000 0.74000 2563 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3835834 -3.3814253 -3.3800051 -3.3765734 -3.3758015 -2.0032680 -2.0032427 -2.0031873 -2.0031533 -2.0031442 -2.0030772 -2.0023301 -2.0022496 -2.0021683 -2.0021149 -1.4581764 -0.3974479 -0.3895017 -0.3651953 -0.2645123 -0.1926557 0.2338374 0.2756744 0.3101116 0.3141824 0.3219384 0.3708293 0.3738438 0.4500520 0.4608654 0.4771956 0.4779300 0.4843632 0.5691740 0.5916044 0.6508208 0.6754307 0.7644386 0.8394064 0.8667105 0.9042688 0.9554582 0.9718508 1.0025409 1.0336620 1.0636101 1.0905569 1.1255207 1.1565306 1.1724433 1.1963416 1.2237225 1.2535290 1.2763426 1.2855297 1.3006018 1.3441956 1.4058397 1.4655214 1.5279563 1.6237007 1.6873595 1.7158740 1.7622473 1.7897547 1.8001617 1.8226431 1.8777006 1.9375260 1.9953282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.14000 0.74000 2564 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851038 -3.3835743 -3.3814329 -3.3799191 -3.3765820 -3.3757931 -2.0032538 -2.0032429 -2.0031865 -2.0031524 -2.0031405 -2.0030544 -2.0023200 -2.0022781 -2.0021574 -2.0021209 -1.4582543 -0.3945559 -0.3887372 -0.3685664 -0.2659545 -0.1915830 0.2325438 0.2766178 0.3098557 0.3140362 0.3228094 0.3692266 0.3759809 0.4517711 0.4599293 0.4785125 0.4792478 0.4850486 0.5644433 0.5992397 0.6428433 0.6770500 0.7669975 0.8310815 0.8736124 0.9096134 0.9433882 0.9732126 1.0051184 1.0280536 1.0694226 1.0907592 1.1377975 1.1513780 1.1760288 1.1985014 1.2132257 1.2503637 1.2768875 1.2861283 1.3017826 1.3397265 1.4238902 1.4562695 1.5165614 1.6237882 1.6886040 1.7088995 1.7570544 1.7897326 1.8036251 1.8251383 1.8872825 1.9264048 1.9942256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.16000 0.74000 2565 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851470 -3.3835698 -3.3814368 -3.3798756 -3.3765864 -3.3757888 -2.0032507 -2.0032430 -2.0031806 -2.0031565 -2.0031412 -2.0030551 -2.0023198 -2.0022769 -2.0021581 -2.0021216 -1.4582936 -0.3935940 -0.3871403 -0.3709858 -0.2666808 -0.1910341 0.2318576 0.2770841 0.3096608 0.3139732 0.3233745 0.3683555 0.3771200 0.4529656 0.4592143 0.4794320 0.4799195 0.4850828 0.5619640 0.6049939 0.6367448 0.6779923 0.7687597 0.8263215 0.8779961 0.9163707 0.9316020 0.9748449 1.0059533 1.0247022 1.0784690 1.0875909 1.1339053 1.1602171 1.1802116 1.1933289 1.2086195 1.2485426 1.2771185 1.2864901 1.3026669 1.3369947 1.4388290 1.4496667 1.5073619 1.6236863 1.6896363 1.7039796 1.7538946 1.7853503 1.8077930 1.8313310 1.8969960 1.9141776 1.9944016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1163.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.34000 0.74000 2566 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837541 -3.3836808 -3.3813428 -3.3812702 -3.3764436 -3.3759260 -2.0033239 -2.0032733 -2.0031903 -2.0031600 -2.0031340 -2.0030417 -2.0023304 -2.0022585 -2.0021620 -2.0021086 -1.4570312 -0.4228097 -0.3819061 -0.3522529 -0.2440119 -0.2059154 0.2343430 0.2694805 0.3080757 0.3159710 0.3265910 0.3529624 0.3905433 0.4434478 0.4603814 0.4604173 0.4617128 0.4700587 0.5618619 0.6147684 0.6613830 0.6614319 0.7621561 0.8356905 0.8844837 0.9217735 0.9478216 0.9532068 0.9944737 1.0631371 1.0835525 1.0942252 1.1056776 1.1402708 1.1483335 1.2098028 1.2389802 1.2694479 1.2896320 1.2897614 1.3165579 1.3346164 1.4506145 1.5064044 1.5213315 1.6212759 1.6673749 1.6907736 1.7484182 1.8108015 1.8389138 1.8592856 1.9286730 1.9689574 1.9796258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.36000 0.74000 2567 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837543 -3.3833988 -3.3816267 -3.3812736 -3.3764130 -3.3759558 -2.0033330 -2.0032906 -2.0031978 -2.0031619 -2.0031172 -2.0030399 -2.0023152 -2.0022674 -2.0021701 -2.0021125 -1.4567610 -0.4258387 -0.3801405 -0.3521569 -0.2397350 -0.2081934 0.2303298 0.2688128 0.3088778 0.3173201 0.3283033 0.3508396 0.3944927 0.4418308 0.4564505 0.4571773 0.4602278 0.4682625 0.5614993 0.6185111 0.6554255 0.6607150 0.7602161 0.8348989 0.8936324 0.9132041 0.9443814 0.9637290 0.9909974 1.0692366 1.0701287 1.0973426 1.1114411 1.1495735 1.1598345 1.2129681 1.2301304 1.2690440 1.2909257 1.2922773 1.3149629 1.3532174 1.4623886 1.4939593 1.5182245 1.6175846 1.6590882 1.6971242 1.7492529 1.8164092 1.8327112 1.8659076 1.9136125 1.9629053 1.9960495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.38000 0.74000 2568 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837865 -3.3830705 -3.3819569 -3.3812448 -3.3763800 -3.3759871 -2.0033227 -2.0032958 -2.0031961 -2.0031608 -2.0030827 -2.0030251 -2.0023141 -2.0022653 -2.0021657 -2.0021035 -1.4564802 -0.4283053 -0.3784267 -0.3526124 -0.2357016 -0.2100810 0.2259965 0.2666976 0.3110216 0.3191412 0.3298289 0.3493702 0.3983607 0.4387425 0.4539801 0.4542321 0.4584780 0.4663501 0.5620668 0.6199397 0.6491055 0.6594343 0.7573391 0.8356493 0.9023265 0.9057521 0.9401297 0.9710024 0.9938465 1.0572990 1.0783311 1.1001177 1.1139086 1.1654126 1.1708952 1.2156694 1.2212972 1.2683320 1.2919948 1.2954610 1.3154725 1.3722233 1.4632117 1.4789182 1.5263041 1.6130303 1.6509962 1.7075580 1.7458639 1.8075361 1.8302220 1.8696940 1.8986690 1.9643857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.40000 0.74000 2569 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838214 -3.3827313 -3.3822993 -3.3812141 -3.3763458 -3.3760197 -2.0033214 -2.0033021 -2.0031965 -2.0031635 -2.0030670 -2.0030249 -2.0023173 -2.0022671 -2.0021653 -2.0021003 -1.4561934 -0.4301757 -0.3768270 -0.3535792 -0.2321680 -0.2113665 0.2218512 0.2630923 0.3142260 0.3213990 0.3310677 0.3484965 0.4019524 0.4343339 0.4515483 0.4532284 0.4563554 0.4645277 0.5630208 0.6193101 0.6429879 0.6567567 0.7541739 0.8380276 0.9005323 0.9046458 0.9427881 0.9720144 0.9994567 1.0542781 1.0881155 1.0963478 1.1217447 1.1769451 1.1829122 1.2138992 1.2177730 1.2670242 1.2927582 1.2988435 1.3180063 1.3886909 1.4510095 1.4735560 1.5395923 1.6099658 1.6433238 1.7164062 1.7399937 1.7868774 1.8304886 1.8559478 1.9042267 1.9683401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1108.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.42000 0.74000 2570 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838566 -3.3826487 -3.3823854 -3.3811826 -3.3763115 -3.3760519 -2.0033171 -2.0033123 -2.0031933 -2.0031478 -2.0030582 -2.0030251 -2.0022893 -2.0022757 -2.0021577 -2.0021029 -1.4559054 -0.4314271 -0.3753964 -0.3550176 -0.2294063 -0.2118246 0.2182652 0.2584191 0.3177834 0.3240545 0.3320018 0.3481710 0.4050160 0.4293459 0.4497976 0.4526735 0.4542729 0.4630794 0.5636223 0.6172271 0.6373555 0.6521188 0.7514879 0.8417013 0.8950627 0.9028082 0.9506207 0.9714288 1.0056585 1.0600146 1.0908046 1.0989862 1.1308911 1.1830096 1.1907800 1.2123835 1.2195329 1.2651508 1.2933815 1.3017708 1.3223923 1.3991116 1.4367746 1.4780472 1.5519059 1.6100579 1.6375257 1.7119078 1.7404841 1.7627916 1.8298149 1.8400813 1.9126272 1.9788580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.44000 0.74000 2571 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838923 -3.3829982 -3.3820408 -3.3811513 -3.3762773 -3.3760853 -2.0033283 -2.0033169 -2.0031945 -2.0031635 -2.0030506 -2.0030251 -2.0022911 -2.0022796 -2.0021699 -2.0021026 -1.4556210 -0.4320481 -0.3741782 -0.3568914 -0.2275821 -0.2113392 0.2154997 0.2531727 0.3210005 0.3268373 0.3328041 0.3483474 0.4072557 0.4243239 0.4487840 0.4507074 0.4538613 0.4622339 0.5630487 0.6143480 0.6321307 0.6456499 0.7498429 0.8464287 0.8856963 0.9050696 0.9521134 0.9786210 1.0139737 1.0688137 1.0867062 1.1103994 1.1369398 1.1852116 1.1940606 1.2160737 1.2208858 1.2625743 1.2933192 1.3035447 1.3277978 1.4058388 1.4229153 1.4933552 1.5595385 1.6109638 1.6379360 1.6935642 1.7385173 1.7463059 1.8225798 1.8354330 1.9168993 1.9922342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.46000 0.74000 2572 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839273 -3.3833413 -3.3817017 -3.3811201 -3.3762431 -3.3761178 -2.0033290 -2.0033176 -2.0031912 -2.0031677 -2.0030293 -2.0030162 -2.0022917 -2.0022796 -2.0021710 -2.0020967 -1.4553444 -0.4320381 -0.3732000 -0.3591674 -0.2265815 -0.2100740 0.2137349 0.2477550 0.3235137 0.3289299 0.3340565 0.3489723 0.4084719 0.4195846 0.4464683 0.4506393 0.4539319 0.4620965 0.5607498 0.6105802 0.6272139 0.6383891 0.7494620 0.8520635 0.8761692 0.9093078 0.9492660 0.9922295 1.0243872 1.0720578 1.0905395 1.1217299 1.1364830 1.1876856 1.1980858 1.2185134 1.2217751 1.2600835 1.2920217 1.3040803 1.3344229 1.4070337 1.4177496 1.5155812 1.5628120 1.6086650 1.6471756 1.6711306 1.7161706 1.7486982 1.8137569 1.8389533 1.9192809 1.9961800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.48000 0.74000 2573 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839618 -3.3836752 -3.3813738 -3.3810900 -3.3762104 -3.3761497 -2.0033539 -2.0033235 -2.0032026 -2.0031757 -2.0030170 -2.0030119 -2.0022918 -2.0022877 -2.0021697 -2.0020910 -1.4550800 -0.4314074 -0.3724726 -0.3618159 -0.2260798 -0.2084034 0.2130734 0.2424585 0.3251089 0.3298120 0.3360673 0.3499594 0.4086383 0.4153401 0.4432634 0.4526371 0.4539582 0.4625926 0.5567448 0.6044711 0.6231460 0.6316835 0.7503849 0.8565709 0.8710243 0.9121914 0.9491190 1.0069191 1.0348568 1.0700259 1.1017016 1.1276355 1.1357827 1.1881856 1.2036027 1.2190435 1.2200195 1.2588059 1.2890575 1.3042068 1.3434868 1.3906918 1.4350368 1.5384423 1.5634864 1.6072063 1.6404770 1.6678225 1.6965505 1.7467567 1.8079509 1.8454711 1.9205898 1.9927968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.50000 0.74000 2574 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839942 -3.3839932 -3.3810615 -3.3810611 -3.3761795 -3.3761792 -2.0033575 -2.0033242 -2.0032010 -2.0031731 -2.0030051 -2.0029942 -2.0022885 -2.0022788 -2.0021591 -2.0020870 -1.4548313 -0.4301762 -0.3719877 -0.3648075 -0.2257869 -0.2066628 0.2135456 0.2374924 0.3255868 0.3301482 0.3381700 0.3511876 0.4078147 0.4118978 0.4400566 0.4539392 0.4557515 0.4635457 0.5515824 0.5952674 0.6201817 0.6259857 0.7527328 0.8553492 0.8760673 0.9121816 0.9532912 1.0215074 1.0408963 1.0710818 1.1141583 1.1214582 1.1451632 1.1830489 1.2071633 1.2182914 1.2213316 1.2594991 1.2855579 1.3051653 1.3539926 1.3748917 1.4566743 1.5545911 1.5615396 1.6136203 1.6204979 1.6669621 1.6950216 1.7416659 1.8044601 1.8538651 1.9206211 1.9866630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.74000 2575 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842899 -3.3840238 -3.3810346 -3.3807714 -3.3762071 -3.3761496 -2.0033425 -2.0033256 -2.0031974 -2.0031666 -2.0029989 -2.0029872 -2.0023070 -2.0022924 -2.0021676 -2.0020848 -1.4546020 -0.4283756 -0.3717222 -0.3681119 -0.2255482 -0.2050463 0.2151054 0.2329997 0.3250929 0.3301748 0.3399816 0.3524804 0.4059543 0.4096805 0.4370236 0.4541065 0.4592761 0.4648196 0.5459770 0.5843160 0.6169777 0.6211333 0.7567701 0.8533526 0.8860501 0.9110909 0.9597713 1.0354769 1.0393010 1.0774763 1.1142384 1.1283963 1.1518319 1.1757146 1.2068065 1.2164559 1.2259044 1.2622820 1.2828639 1.3070026 1.3490676 1.3766897 1.4784546 1.5548697 1.5593406 1.6049794 1.6354936 1.6512869 1.7122409 1.7348569 1.8025551 1.8628567 1.9176119 1.9763881 1.9911022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.54000 0.74000 2576 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845617 -3.3840517 -3.3810100 -3.3805065 -3.3762326 -3.3761231 -2.0033552 -2.0033236 -2.0031934 -2.0031675 -2.0029999 -2.0029796 -2.0023092 -2.0022879 -2.0021658 -2.0020856 -1.4543949 -0.4260470 -0.3718060 -0.3715302 -0.2253124 -0.2036350 0.2176255 0.2290792 0.3239996 0.3297069 0.3414504 0.3536806 0.4035625 0.4084793 0.4342192 0.4544879 0.4625634 0.4665027 0.5405982 0.5731071 0.6119179 0.6174014 0.7627301 0.8536594 0.8946783 0.9131416 0.9661903 1.0333587 1.0477923 1.0840108 1.1117202 1.1406939 1.1484974 1.1773010 1.2050164 1.2141295 1.2284168 1.2669960 1.2818942 1.3089914 1.3320585 1.3922371 1.4949971 1.5438596 1.5584840 1.6030043 1.6347682 1.6643978 1.7267386 1.7321516 1.8022769 1.8709948 1.9108025 1.9595869 1.9710822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.74000 2577 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848022 -3.3840762 -3.3809888 -3.3802708 -3.3762553 -3.3760996 -2.0033568 -2.0033255 -2.0031923 -2.0031625 -2.0029877 -2.0029604 -2.0022949 -2.0022776 -2.0021584 -2.0020772 -1.4542128 -0.4232434 -0.3755443 -0.3716732 -0.2250818 -0.2024471 0.2208635 0.2258227 0.3224945 0.3288165 0.3425221 0.3547326 0.4013141 0.4078040 0.4316453 0.4551342 0.4647767 0.4688896 0.5359880 0.5626062 0.6050944 0.6144040 0.7705800 0.8561590 0.8974753 0.9223547 0.9711489 1.0264426 1.0560237 1.0876329 1.1121364 1.1418963 1.1532415 1.1849547 1.2024606 1.2111422 1.2270980 1.2737071 1.2828668 1.3092583 1.3180783 1.4070334 1.4983650 1.5355502 1.5600484 1.6093756 1.6248089 1.6907101 1.7244845 1.7483394 1.8042226 1.8765096 1.9012769 1.9367630 1.9515000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.58000 0.74000 2578 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850095 -3.3840972 -3.3809701 -3.3800692 -3.3762744 -3.3760794 -2.0033642 -2.0033157 -2.0031841 -2.0031619 -2.0029962 -2.0029431 -2.0023149 -2.0022992 -2.0021638 -2.0020691 -1.4540577 -0.4200325 -0.3795716 -0.3718093 -0.2248767 -0.2014738 0.2227035 0.2250746 0.3206249 0.3278113 0.3431081 0.3556561 0.3993997 0.4075252 0.4292774 0.4560305 0.4659625 0.4714948 0.5325209 0.5534930 0.5972587 0.6117758 0.7799132 0.8597921 0.8981065 0.9341754 0.9740590 1.0205480 1.0571478 1.0895673 1.1144215 1.1423997 1.1621800 1.1912129 1.2002672 1.2085997 1.2215911 1.2810582 1.2855923 1.2993392 1.3187971 1.4153892 1.4908311 1.5311422 1.5658913 1.6136905 1.6285110 1.7029407 1.7362339 1.7615263 1.8092994 1.8751334 1.8894119 1.9164227 1.9352165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.60000 0.74000 2579 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851798 -3.3841147 -3.3809550 -3.3799048 -3.3762906 -3.3760630 -2.0033817 -2.0033170 -2.0031861 -2.0031717 -2.0030096 -2.0029530 -2.0023278 -2.0023088 -2.0021694 -2.0020734 -1.4539316 -0.4165032 -0.3837260 -0.3719829 -0.2247140 -0.2007010 0.2208181 0.2287794 0.3184806 0.3269815 0.3431932 0.3564862 0.3978598 0.4075935 0.4271036 0.4571207 0.4665702 0.4735726 0.5302263 0.5463807 0.5891088 0.6095415 0.7900037 0.8630524 0.8999005 0.9437104 0.9754940 1.0157395 1.0539333 1.0911442 1.1194259 1.1470067 1.1646885 1.1926029 1.1999554 1.2082823 1.2153745 1.2807698 1.2889180 1.2977513 1.3249464 1.4134538 1.4813943 1.5308824 1.5706254 1.6154660 1.6441270 1.7050195 1.7566265 1.7699827 1.8171312 1.8615957 1.8768816 1.9072797 1.9254510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 634.054 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.62000 0.74000 2580 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841276 -3.3809433 -3.3797779 -3.3763022 -3.3760503 -2.0033625 -2.0033142 -2.0031873 -2.0031653 -2.0029942 -2.0029487 -2.0023368 -2.0023016 -2.0021597 -2.0020775 -1.4538357 -0.4127886 -0.3878908 -0.3721530 -0.2245997 -0.2001196 0.2193285 0.2323458 0.3163288 0.3264484 0.3429112 0.3572000 0.3967037 0.4079371 0.4251765 0.4583202 0.4667767 0.4749117 0.5286351 0.5419512 0.5814270 0.6077908 0.7998447 0.8647027 0.9035061 0.9489162 0.9770819 1.0085021 1.0554269 1.0928749 1.1235357 1.1516264 1.1608426 1.1927986 1.1996198 1.2059936 1.2167356 1.2732343 1.2916007 1.3070844 1.3336406 1.4036109 1.4708475 1.5359141 1.5721867 1.6202657 1.6611488 1.7092823 1.7707468 1.7742283 1.8213361 1.8427916 1.8710053 1.9049258 1.9256898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.64000 0.74000 2581 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853975 -3.3841370 -3.3809361 -3.3796927 -3.3763107 -3.3760426 -2.0033692 -2.0033257 -2.0031938 -2.0031745 -2.0030044 -2.0029498 -2.0023390 -2.0022971 -2.0021647 -2.0020816 -1.4537713 -0.4091572 -0.3918137 -0.3722861 -0.2245312 -0.1997288 0.2183555 0.2351236 0.3145550 0.3261734 0.3424980 0.3577325 0.3959270 0.4083905 0.4236483 0.4594148 0.4666941 0.4755895 0.5271662 0.5403943 0.5751284 0.6065836 0.8080565 0.8647126 0.9075233 0.9517358 0.9789855 0.9979846 1.0653217 1.0945893 1.1191692 1.1498786 1.1645388 1.1906283 1.1947370 1.2062464 1.2218213 1.2664741 1.2933484 1.3168553 1.3428821 1.3915705 1.4600817 1.5427316 1.5716476 1.6251416 1.6782385 1.7138266 1.7753919 1.7773922 1.8127429 1.8287136 1.8770582 1.9033604 1.9367464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1137.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.32000 0.66000 0.74000 2582 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854415 -3.3841416 -3.3809320 -3.3796502 -3.3763149 -3.3760382 -2.0033764 -2.0033260 -2.0031923 -2.0031768 -2.0030045 -2.0029457 -2.0023562 -2.0023004 -2.0021651 -2.0020819 -1.4537389 -0.4063930 -0.3947208 -0.3723587 -0.2244997 -0.1995315 0.2178778 0.2366535 0.3135488 0.3260725 0.3422096 0.3580175 0.3955349 0.4087224 0.4227731 0.4601220 0.4665319 0.4758410 0.5261443 0.5404425 0.5714173 0.6059700 0.8129134 0.8641494 0.9099366 0.9544046 0.9803334 0.9892475 1.0782694 1.0968810 1.1062976 1.1491921 1.1719824 1.1850344 1.1920640 1.2076619 1.2253227 1.2624583 1.2942742 1.3238666 1.3493222 1.3828568 1.4529135 1.5474733 1.5706163 1.6277399 1.6949833 1.7107538 1.7777480 1.7800335 1.8022555 1.8193352 1.8888355 1.8984948 1.9572373 1.9827790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.10000 0.76000 2583 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849423 -3.3837382 -3.3812689 -3.3800768 -3.3765829 -3.3757936 -2.0032669 -2.0032447 -2.0031990 -2.0031561 -2.0031481 -2.0030813 -2.0023289 -2.0022476 -2.0021788 -2.0021205 -1.4583655 -0.3978629 -0.3901560 -0.3623527 -0.2670007 -0.1922362 0.2334496 0.2761731 0.3122178 0.3147026 0.3217025 0.3704756 0.3729704 0.4504599 0.4618854 0.4781712 0.4786604 0.4854867 0.5719101 0.5891834 0.6582284 0.6790340 0.7589429 0.8443365 0.8629978 0.9068401 0.9560680 0.9723775 1.0014677 1.0283459 1.0626216 1.0904442 1.1118977 1.1538613 1.1669254 1.1914031 1.2259114 1.2519575 1.2772136 1.2856667 1.2975418 1.3428245 1.3933031 1.4811346 1.5444887 1.6227879 1.6865059 1.7087278 1.7561013 1.7667734 1.8006645 1.8293003 1.8797722 1.9423724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 814.665 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.12000 0.76000 2584 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850494 -3.3837270 -3.3812786 -3.3799696 -3.3765937 -3.3757829 -2.0032547 -2.0032427 -2.0031891 -2.0031608 -2.0031472 -2.0030790 -2.0023250 -2.0022635 -2.0021726 -2.0021252 -1.4584718 -0.3948611 -0.3893512 -0.3656630 -0.2688994 -0.1909231 0.2316243 0.2773329 0.3122872 0.3145295 0.3226119 0.3685004 0.3757452 0.4521293 0.4609541 0.4796504 0.4802698 0.4870084 0.5660962 0.5972693 0.6499312 0.6811765 0.7613913 0.8366617 0.8688638 0.9112319 0.9478991 0.9720831 0.9986636 1.0243249 1.0673768 1.0914082 1.1263395 1.1502707 1.1672707 1.1963481 1.2149075 1.2474261 1.2776098 1.2871812 1.2977036 1.3387524 1.4107549 1.4698849 1.5318506 1.6217097 1.6883625 1.7030136 1.7488236 1.7789309 1.7935276 1.8265461 1.8903520 1.9369348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.14000 0.76000 2585 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851141 -3.3837200 -3.3812842 -3.3799046 -3.3766000 -3.3757765 -2.0032477 -2.0032386 -2.0031823 -2.0031579 -2.0031411 -2.0030576 -2.0023175 -2.0022720 -2.0021574 -2.0021224 -1.4585364 -0.3939860 -0.3869689 -0.3686267 -0.2700495 -0.1901109 0.2304496 0.2780131 0.3122863 0.3143285 0.3234280 0.3672174 0.3775303 0.4535560 0.4601081 0.4808470 0.4812617 0.4876187 0.5623144 0.6047144 0.6419864 0.6826997 0.7636912 0.8304612 0.8746949 0.9167905 0.9369844 0.9733894 0.9953099 1.0224551 1.0763154 1.0905597 1.1291174 1.1499367 1.1744497 1.1958110 1.2065915 1.2444758 1.2778998 1.2881883 1.2982373 1.3354234 1.4287109 1.4608814 1.5198882 1.6208468 1.6895035 1.6980788 1.7444720 1.7796200 1.7945342 1.8299920 1.8999290 1.9275436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.16000 0.76000 2586 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851355 -3.3837172 -3.3812860 -3.3798826 -3.3766022 -3.3757743 -2.0032381 -2.0032364 -2.0031732 -2.0031567 -2.0031374 -2.0030471 -2.0023120 -2.0022737 -2.0021558 -2.0021237 -1.4585581 -0.3938848 -0.3856357 -0.3699640 -0.2704342 -0.1898362 0.2300461 0.2782374 0.3122788 0.3142456 0.3237510 0.3667715 0.3781437 0.4541685 0.4597198 0.4813373 0.4815993 0.4877245 0.5610049 0.6082546 0.6382186 0.6832536 0.7646406 0.8281483 0.8771266 0.9213403 0.9301080 0.9742380 0.9934529 1.0220593 1.0847717 1.0862831 1.1261432 1.1524878 1.1816908 1.1898578 1.2048927 1.2434567 1.2780054 1.2885791 1.2986432 1.3341691 1.4381750 1.4559956 1.5144243 1.6204374 1.6896302 1.6966435 1.7431706 1.7783433 1.7958441 1.8325782 1.9052495 1.9216419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.32000 0.76000 2587 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838854 -3.3838174 -3.3812036 -3.3811362 -3.3764735 -3.3758977 -2.0033211 -2.0032677 -2.0031895 -2.0031596 -2.0031404 -2.0030420 -2.0023285 -2.0022545 -2.0021613 -2.0021105 -1.4573041 -0.4194023 -0.3835457 -0.3526523 -0.2484955 -0.2036560 0.2374678 0.2707423 0.3075473 0.3149010 0.3248762 0.3554962 0.3867063 0.4447452 0.4626189 0.4642070 0.4646834 0.4713828 0.5622120 0.6099525 0.6637539 0.6660676 0.7633702 0.8381595 0.8778481 0.9322047 0.9420917 0.9544044 1.0012675 1.0534184 1.0871640 1.0924035 1.0975024 1.1346579 1.1358606 1.2061484 1.2471881 1.2700463 1.2869500 1.2874278 1.3183865 1.3187375 1.4344521 1.5143981 1.5404076 1.6278126 1.6760472 1.6883029 1.7422572 1.7984239 1.8414656 1.8529991 1.9246034 1.9612700 1.9896533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.34000 0.76000 2588 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838875 -3.3835436 -3.3814790 -3.3811380 -3.3764432 -3.3759265 -2.0033277 -2.0032752 -2.0031949 -2.0031619 -2.0031284 -2.0030404 -2.0023122 -2.0022581 -2.0021573 -2.0021134 -1.4570134 -0.4227670 -0.3816907 -0.3525332 -0.2438249 -0.2061628 0.2339330 0.2710119 0.3066102 0.3161269 0.3264436 0.3534131 0.3905518 0.4431959 0.4602439 0.4606028 0.4618955 0.4695644 0.5608734 0.6143728 0.6581755 0.6639604 0.7632382 0.8383365 0.8853337 0.9233178 0.9411621 0.9625020 0.9962902 1.0597043 1.0734856 1.0946195 1.1047613 1.1408919 1.1492695 1.2097615 1.2389565 1.2709201 1.2894253 1.2899241 1.3163598 1.3352216 1.4512777 1.5082940 1.5228677 1.6268040 1.6691330 1.6947826 1.7470120 1.8045769 1.8429421 1.8558955 1.9270126 1.9600645 1.9842572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.36000 0.76000 2589 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839192 -3.3832221 -3.3818029 -3.3811104 -3.3764109 -3.3759569 -2.0033205 -2.0032788 -2.0031952 -2.0031611 -2.0031007 -2.0030313 -2.0023145 -2.0022646 -2.0021544 -2.0021082 -1.4567077 -0.4256043 -0.3798390 -0.3529703 -0.2392177 -0.2084382 0.2295627 0.2699272 0.3072197 0.3178379 0.3280639 0.3519349 0.3943703 0.4404850 0.4573210 0.4574867 0.4600904 0.4676027 0.5606552 0.6166907 0.6513573 0.6622265 0.7616463 0.8391264 0.8951614 0.9150962 0.9356179 0.9710935 0.9969791 1.0573664 1.0697706 1.0916149 1.1141782 1.1548310 1.1631196 1.2126850 1.2301308 1.2710344 1.2907763 1.2930849 1.3163391 1.3539360 1.4629163 1.4932826 1.5151133 1.6231160 1.6622375 1.7062294 1.7482500 1.8066314 1.8367749 1.8646702 1.9112502 1.9571967 1.9977561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 0.76000 2590 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839538 -3.3828875 -3.3821406 -3.3810803 -3.3763777 -3.3759888 -2.0033220 -2.0032981 -2.0031958 -2.0031539 -2.0030813 -2.0030284 -2.0023180 -2.0022665 -2.0021644 -2.0021048 -1.4563924 -0.4278720 -0.3780559 -0.3539174 -0.2348823 -0.2103200 0.2250150 0.2668776 0.3096185 0.3199828 0.3296414 0.3509378 0.3980235 0.4365010 0.4544601 0.4558066 0.4581376 0.4655770 0.5611214 0.6169910 0.6444138 0.6596979 0.7591143 0.8407752 0.9018206 0.9093194 0.9343122 0.9733520 1.0013199 1.0508139 1.0798260 1.0868859 1.1234611 1.1681561 1.1777291 1.2152088 1.2211646 1.2705136 1.2917420 1.2966783 1.3183366 1.3729699 1.4616821 1.4774032 1.5204496 1.6192045 1.6550693 1.7176230 1.7471192 1.7999936 1.8291013 1.8648269 1.9004975 1.9625302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1230.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.40000 0.76000 2591 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839892 -3.3825446 -3.3824877 -3.3810497 -3.3763437 -3.3760215 -2.0033234 -2.0033095 -2.0031973 -2.0031561 -2.0030656 -2.0030222 -2.0023175 -2.0022678 -2.0021638 -2.0021043 -1.4560726 -0.4295412 -0.3764020 -0.3553299 -0.2310620 -0.2116135 0.2207718 0.2622375 0.3131494 0.3225140 0.3311079 0.3503442 0.4012988 0.4317431 0.4521810 0.4540927 0.4567606 0.4637315 0.5616242 0.6156455 0.6378688 0.6556618 0.7564446 0.8431593 0.8988737 0.9075573 0.9411812 0.9722233 1.0058570 1.0534443 1.0808408 1.0928758 1.1328380 1.1776718 1.1906107 1.2140456 1.2173413 1.2695055 1.2925166 1.3001955 1.3222020 1.3896972 1.4471935 1.4721178 1.5322442 1.6172466 1.6478245 1.7207118 1.7491550 1.7822964 1.8251929 1.8484107 1.9079922 1.9703194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.42000 0.76000 2592 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840252 -3.3828382 -3.3821986 -3.3810185 -3.3763091 -3.3760544 -2.0033214 -2.0033186 -2.0031919 -2.0031702 -2.0030566 -2.0030231 -2.0023114 -2.0022720 -2.0021758 -2.0021027 -1.4557537 -0.4305948 -0.3749285 -0.3571665 -0.2280305 -0.2120956 0.2171745 0.2566936 0.3169028 0.3252972 0.3324460 0.3501514 0.4039452 0.4267689 0.4503934 0.4517515 0.4563511 0.4624016 0.5613762 0.6131074 0.6320449 0.6497980 0.7544102 0.8462244 0.8900798 0.9095751 0.9470945 0.9759581 1.0115652 1.0602549 1.0780789 1.1055668 1.1406009 1.1838351 1.1962863 1.2132837 1.2191469 1.2679453 1.2929761 1.3031659 1.3277138 1.4014274 1.4313227 1.4770943 1.5438957 1.6180523 1.6419048 1.7115482 1.7552901 1.7588372 1.8231703 1.8336214 1.9149490 1.9831789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 0.76000 2593 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840608 -3.3831859 -3.3818562 -3.3809872 -3.3762749 -3.3760873 -2.0033310 -2.0033192 -2.0031953 -2.0031720 -2.0030414 -2.0030134 -2.0023094 -2.0022747 -2.0021778 -2.0021007 -1.4554407 -0.4310259 -0.3736744 -0.3593902 -0.2259838 -0.2116227 0.2144632 0.2508029 0.3202451 0.3278723 0.3338405 0.3504010 0.4057209 0.4219387 0.4474981 0.4511779 0.4559917 0.4619031 0.5596924 0.6094516 0.6271668 0.6424603 0.7534883 0.8501305 0.8805872 0.9126104 0.9474621 0.9888168 1.0192844 1.0631116 1.0825042 1.1182267 1.1432362 1.1872403 1.1986426 1.2162400 1.2209749 1.2660120 1.2925796 1.3047859 1.3343279 1.4094381 1.4173879 1.4933652 1.5521951 1.6184740 1.6418607 1.6947493 1.7340452 1.7589960 1.8171173 1.8309325 1.9186950 1.9946894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 927.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.46000 0.76000 2594 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840959 -3.3835253 -3.3815222 -3.3809570 -3.3762411 -3.3761194 -2.0033418 -2.0033261 -2.0032015 -2.0031764 -2.0030249 -2.0030133 -2.0023111 -2.0022840 -2.0021741 -2.0020974 -1.4551383 -0.4308389 -0.3726629 -0.3619684 -0.2248299 -0.2103394 0.2127946 0.2449444 0.3229174 0.3294474 0.3356897 0.3511117 0.4065083 0.4174900 0.4440179 0.4523056 0.4553716 0.4622530 0.5563316 0.6039593 0.6234770 0.6346277 0.7538630 0.8542111 0.8737786 0.9134214 0.9495316 1.0046665 1.0283933 1.0622537 1.0933720 1.1300469 1.1391343 1.1892629 1.2026911 1.2182371 1.2207897 1.2647017 1.2906758 1.3051439 1.3427190 1.3967675 1.4274611 1.5165050 1.5569393 1.6149097 1.6501592 1.6746268 1.7115544 1.7561541 1.8116717 1.8362664 1.9206323 1.9950694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.48000 0.76000 2595 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841294 -3.3838522 -3.3812015 -3.3809277 -3.3762090 -3.3761500 -2.0033575 -2.0033258 -2.0032012 -2.0031737 -2.0030151 -2.0030082 -2.0023041 -2.0022846 -2.0021713 -2.0020904 -1.4548511 -0.4300483 -0.3718994 -0.3648707 -0.2242216 -0.2086442 0.2122523 0.2393701 0.3248016 0.3298774 0.3378757 0.3522239 0.4063646 0.4136096 0.4405227 0.4546208 0.4546927 0.4631347 0.5515927 0.5959439 0.6207299 0.6273201 0.7556658 0.8553452 0.8743205 0.9113726 0.9552406 1.0199626 1.0366639 1.0636828 1.1060076 1.1295764 1.1420547 1.1874684 1.2067079 1.2185998 1.2208048 1.2646556 1.2874364 1.3057573 1.3534877 1.3792991 1.4471175 1.5406551 1.5591114 1.6119323 1.6440950 1.6719567 1.6916834 1.7491616 1.8085907 1.8449373 1.9211986 1.9908731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.76000 2596 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841605 -3.3841599 -3.3809001 -3.3808993 -3.3761787 -3.3761785 -2.0033611 -2.0033275 -2.0031964 -2.0031683 -2.0029912 -2.0029862 -2.0022997 -2.0022814 -2.0021621 -2.0020837 -1.4545831 -0.4286789 -0.3713725 -0.3680673 -0.2238427 -0.2068980 0.2128444 0.2342488 0.3256969 0.3297753 0.3398684 0.3535844 0.4054467 0.4105009 0.4371917 0.4541713 0.4577227 0.4642919 0.5460818 0.5858684 0.6179327 0.6209350 0.7591468 0.8540746 0.8819632 0.9086203 0.9621522 1.0326681 1.0417539 1.0704170 1.1188344 1.1212592 1.1509578 1.1809863 1.2074965 1.2170819 1.2247407 1.2666967 1.2845569 1.3075265 1.3552602 1.3733170 1.4693837 1.5575384 1.5605133 1.6146548 1.6266595 1.6686853 1.6923002 1.7409332 1.8068462 1.8549267 1.9187870 1.9841203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.76000 2597 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844446 -3.3841896 -3.3808737 -3.3806221 -3.3762053 -3.3761501 -2.0033462 -2.0033279 -2.0031956 -2.0031668 -2.0029898 -2.0029767 -2.0023047 -2.0022882 -2.0021626 -2.0020815 -1.4543381 -0.4267661 -0.3715386 -0.3710461 -0.2235312 -0.2053007 0.2145015 0.2296885 0.3254610 0.3295837 0.3414375 0.3549843 0.4039131 0.4083381 0.4341091 0.4539359 0.4610503 0.4656766 0.5404365 0.5748677 0.6134821 0.6159856 0.7645822 0.8541643 0.8909496 0.9082670 0.9681361 1.0362813 1.0500451 1.0788907 1.1149791 1.1320171 1.1533820 1.1765919 1.2068531 1.2151073 1.2275571 1.2708028 1.2828558 1.3098403 1.3382751 1.3881658 1.4901515 1.5551971 1.5660385 1.6071524 1.6386384 1.6520692 1.7097324 1.7332600 1.8059177 1.8645552 1.9121798 1.9714866 1.9842607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 670.249 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.54000 0.76000 2598 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847022 -3.3842160 -3.3808510 -3.3803714 -3.3762290 -3.3761250 -2.0033571 -2.0033150 -2.0031835 -2.0031617 -2.0029810 -2.0029460 -2.0022843 -2.0022792 -2.0021537 -2.0020626 -1.4541194 -0.4243551 -0.3752277 -0.3709057 -0.2232365 -0.2039292 0.2170712 0.2257572 0.3243611 0.3292258 0.3425801 0.3562790 0.4020837 0.4070508 0.4312968 0.4540553 0.4638044 0.4675567 0.5352143 0.5639845 0.6069162 0.6124047 0.7720323 0.8563981 0.8950102 0.9154135 0.9722229 1.0333976 1.0596649 1.0839222 1.1144089 1.1437185 1.1479663 1.1814964 1.2053174 1.2125837 1.2269705 1.2769359 1.2833560 1.3118378 1.3220754 1.4044621 1.5035850 1.5482126 1.5670243 1.6043110 1.6379834 1.6648419 1.7219353 1.7328836 1.8062721 1.8725015 1.9021431 1.9516904 1.9661835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.76000 2599 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842389 -3.3808309 -3.3801523 -3.3762500 -3.3761026 -2.0033510 -2.0033162 -2.0031787 -2.0031594 -2.0029832 -2.0029373 -2.0023016 -2.0022800 -2.0021594 -2.0020604 -1.4539296 -0.4215036 -0.3791164 -0.3708861 -0.2229621 -0.2027963 0.2203018 0.2225029 0.3227593 0.3285846 0.3433268 0.3573967 0.4003488 0.4063810 0.4287473 0.4545578 0.4653572 0.4700937 0.5308531 0.5540034 0.5993831 0.6092377 0.7811592 0.8601893 0.8956330 0.9277605 0.9742977 1.0281973 1.0643781 1.0858820 1.1164880 1.1455787 1.1541715 1.1887583 1.2030728 1.2097973 1.2226513 1.2835377 1.2859768 1.3037751 1.3198555 1.4169968 1.5040457 1.5422393 1.5691254 1.6106905 1.6299295 1.6896671 1.7236623 1.7467635 1.8086221 1.8760217 1.8910768 1.9290717 1.9489626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.58000 0.76000 2600 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851155 -3.3842584 -3.3808142 -3.3799693 -3.3762678 -3.3760842 -2.0033686 -2.0033173 -2.0031785 -2.0031627 -2.0029915 -2.0029395 -2.0023259 -2.0023027 -2.0021631 -2.0020649 -1.4537712 -0.4182847 -0.3831462 -0.3709471 -0.2227266 -0.2018898 0.2198314 0.2239636 0.3208688 0.3277680 0.3436993 0.3583334 0.3988763 0.4061738 0.4264370 0.4554305 0.4660515 0.4725519 0.5275815 0.5455589 0.5914334 0.6065183 0.7912643 0.8644101 0.8969591 0.9398883 0.9749820 1.0218525 1.0625263 1.0877545 1.1204090 1.1490489 1.1607320 1.1934690 1.2014936 1.2077223 1.2160316 1.2837298 1.2901913 1.2988794 1.3262754 1.4214151 1.4963744 1.5393960 1.5718756 1.6162857 1.6358170 1.7011180 1.7378678 1.7591946 1.8133243 1.8701720 1.8800005 1.9123890 1.9348845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.60000 0.76000 2601 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852660 -3.3842741 -3.3808010 -3.3798231 -3.3762820 -3.3760703 -2.0033850 -2.0033213 -2.0031828 -2.0031727 -2.0029867 -2.0029483 -2.0023206 -2.0022993 -2.0021573 -2.0020757 -1.4536460 -0.4147976 -0.3872374 -0.3710455 -0.2225445 -0.2011935 0.2178519 0.2275243 0.3188882 0.3269711 0.3437662 0.3590970 0.3977198 0.4063280 0.4243782 0.4566186 0.4661992 0.4743864 0.5252833 0.5392654 0.5837666 0.6043393 0.8013518 0.8679325 0.9000835 0.9485822 0.9756626 1.0143621 1.0593695 1.0903532 1.1254235 1.1530671 1.1617142 1.1951569 1.2006340 1.2073912 1.2122647 1.2757740 1.2920435 1.3077416 1.3358285 1.4163703 1.4861044 1.5409332 1.5728471 1.6184234 1.6533104 1.7048551 1.7580830 1.7676712 1.8186158 1.8552986 1.8697328 1.9059095 1.9274403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.62000 0.76000 2602 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853750 -3.3842847 -3.3807914 -3.3797168 -3.3762914 -3.3760594 -2.0033591 -2.0033139 -2.0031776 -2.0031620 -2.0029861 -2.0029456 -2.0023377 -2.0022906 -2.0021575 -2.0020761 -1.4535556 -0.4112089 -0.3912428 -0.3711441 -0.2224198 -0.2006975 0.2164700 0.2305858 0.3170938 0.3263434 0.3436483 0.3596722 0.3968914 0.4067024 0.4226623 0.4579925 0.4659190 0.4755090 0.5234904 0.5356380 0.5771850 0.6027545 0.8101551 0.8703129 0.9041958 0.9529850 0.9772529 1.0049179 1.0617721 1.0932991 1.1249035 1.1531771 1.1642405 1.1947533 1.1979235 1.2065734 1.2162859 1.2677952 1.2941691 1.3182259 1.3470536 1.4057909 1.4745512 1.5461035 1.5719568 1.6214795 1.6724142 1.7089492 1.7722348 1.7737270 1.8165221 1.8393694 1.8679910 1.9041028 1.9290562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.64000 0.76000 2603 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3842922 -3.3807858 -3.3796537 -3.3762982 -3.3760536 -2.0033784 -2.0033261 -2.0031887 -2.0031769 -2.0029980 -2.0029442 -2.0023560 -2.0022978 -2.0021621 -2.0020813 -1.4535009 -0.4079274 -0.3947682 -0.3712152 -0.2223496 -0.2003992 0.2156554 0.2326715 0.3158214 0.3259511 0.3434935 0.3600325 0.3963869 0.4070822 0.4214713 0.4592348 0.4653901 0.4760247 0.5220472 0.5343488 0.5726061 0.6017859 0.8162687 0.8717047 0.9073771 0.9556478 0.9787643 0.9953806 1.0697889 1.0964180 1.1146814 1.1540840 1.1701552 1.1885151 1.1961930 1.2079768 1.2204347 1.2619527 1.2951983 1.3270646 1.3567937 1.3952196 1.4644049 1.5515294 1.5700502 1.6241565 1.6899383 1.7104951 1.7780012 1.7803131 1.8048086 1.8271809 1.8771357 1.9004521 1.9414296 1.9892122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 860.877 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.66000 0.76000 2604 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854640 -3.3842945 -3.3807839 -3.3796316 -3.3763002 -3.3760517 -2.0033759 -2.0033302 -2.0031892 -2.0031803 -2.0029988 -2.0029475 -2.0023559 -2.0022869 -2.0021610 -2.0020802 -1.4534826 -0.4062991 -0.3964767 -0.3712409 -0.2223272 -0.2002995 0.2153867 0.2334137 0.3153591 0.3258192 0.3434260 0.3601570 0.3962216 0.4072469 0.4210373 0.4597967 0.4650830 0.4761752 0.5214679 0.5341497 0.5709355 0.6014612 0.8184729 0.8721923 0.9084624 0.9571429 0.9793146 0.9909477 1.0752454 1.1019383 1.1036187 1.1549301 1.1748887 1.1836582 1.1954524 1.2088443 1.2223521 1.2597463 1.2956277 1.3310098 1.3608856 1.3905806 1.4601986 1.5539989 1.5689112 1.6251766 1.7013882 1.7065932 1.7807001 1.7838349 1.7974055 1.8217372 1.8864232 1.8946632 1.9579039 1.9695002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.10000 0.78000 2605 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849855 -3.3838748 -3.3811297 -3.3800302 -3.3766034 -3.3757743 -2.0032606 -2.0032394 -2.0031900 -2.0031544 -2.0031524 -2.0030823 -2.0023289 -2.0022638 -2.0021743 -2.0021233 -1.4586618 -0.3951621 -0.3899467 -0.3628734 -0.2716249 -0.1903213 0.2304812 0.2785568 0.3110848 0.3161282 0.3248198 0.3679182 0.3750220 0.4523475 0.4615994 0.4809180 0.4811294 0.4884666 0.5682235 0.5948881 0.6578299 0.6846679 0.7555902 0.8409579 0.8653124 0.9121546 0.9503721 0.9724352 0.9951684 1.0221892 1.0629788 1.0951391 1.1130464 1.1493904 1.1614056 1.1920915 1.2168898 1.2456622 1.2778178 1.2874923 1.2951207 1.3380395 1.3974717 1.4842798 1.5477563 1.6205008 1.6836731 1.7006111 1.7402754 1.7580917 1.7895853 1.8359929 1.8935078 1.9446880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.82000 0.12000 0.78000 2606 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850717 -3.3838658 -3.3811374 -3.3799439 -3.3766122 -3.3757660 -2.0032490 -2.0032387 -2.0031892 -2.0031644 -2.0031466 -2.0030695 -2.0023240 -2.0022768 -2.0021562 -2.0021278 -1.4587549 -0.3944601 -0.3870269 -0.3659816 -0.2732421 -0.1892606 0.2287599 0.2794884 0.3108342 0.3166159 0.3255143 0.3662790 0.3774380 0.4538296 0.4607008 0.4823338 0.4824253 0.4898596 0.5632599 0.6031016 0.6490401 0.6867594 0.7583349 0.8346056 0.8707101 0.9169637 0.9411953 0.9731164 0.9874744 1.0209285 1.0719032 1.0952610 1.1206119 1.1464395 1.1665848 1.1954321 1.2071049 1.2412833 1.2779762 1.2895976 1.2944126 1.3342742 1.4164331 1.4730838 1.5336262 1.6187457 1.6821366 1.6989341 1.7350162 1.7621564 1.7884315 1.8352426 1.9043744 1.9398447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.14000 0.78000 2607 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851142 -3.3838605 -3.3811409 -3.3799002 -3.3766163 -3.3757615 -2.0032363 -2.0032299 -2.0031724 -2.0031615 -2.0031372 -2.0030498 -2.0023174 -2.0022814 -2.0021552 -2.0021310 -1.4588019 -0.3944786 -0.3844653 -0.3682695 -0.2740556 -0.1887182 0.2278643 0.2799405 0.3106992 0.3168355 0.3259694 0.3654077 0.3787125 0.4548398 0.4600547 0.4830799 0.4832227 0.4904282 0.5606025 0.6092971 0.6423543 0.6879271 0.7602275 0.8304825 0.8749378 0.9217550 0.9331956 0.9740941 0.9821094 1.0205770 1.0819357 1.0933173 1.1191874 1.1449472 1.1781934 1.1916622 1.2016530 1.2389954 1.2781742 1.2907831 1.2940325 1.3321528 1.4317714 1.4648205 1.5236902 1.6175278 1.6801504 1.6989300 1.7326517 1.7621724 1.7896943 1.8371534 1.9116237 1.9338106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.30000 0.78000 2608 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840120 -3.3839499 -3.3810706 -3.3810081 -3.3765023 -3.3758705 -2.0033239 -2.0032661 -2.0031920 -2.0031598 -2.0031594 -2.0030725 -2.0023429 -2.0022877 -2.0021704 -2.0021343 -1.4575932 -0.4156957 -0.3852227 -0.3530754 -0.2533490 -0.2011702 0.2394894 0.2714775 0.3086361 0.3139785 0.3235822 0.3579592 0.3829963 0.4461100 0.4636495 0.4675382 0.4689097 0.4728860 0.5637843 0.6045905 0.6670733 0.6706852 0.7622622 0.8392220 0.8739801 0.9369257 0.9422643 0.9558261 1.0086451 1.0449488 1.0738406 1.0962151 1.0990049 1.1225900 1.1318714 1.2015098 1.2535145 1.2689767 1.2820058 1.2851299 1.3069197 1.3204396 1.4168997 1.5222292 1.5624580 1.6305799 1.6822878 1.6853805 1.7335497 1.7886612 1.8336030 1.8532573 1.9151297 1.9422795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1216.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.32000 0.78000 2609 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840146 -3.3836837 -3.3813368 -3.3810087 -3.3764730 -3.3758982 -2.0033255 -2.0032699 -2.0031942 -2.0031619 -2.0031352 -2.0030412 -2.0023318 -2.0022738 -2.0021626 -2.0021216 -1.4572863 -0.4193629 -0.3833177 -0.3529403 -0.2484166 -0.2037857 0.2370152 0.2722411 0.3061495 0.3150864 0.3246802 0.3559460 0.3867199 0.4446147 0.4623078 0.4641186 0.4650918 0.4709378 0.5614410 0.6094056 0.6613416 0.6679256 0.7643811 0.8410329 0.8785072 0.9332250 0.9377813 0.9621252 1.0026109 1.0504290 1.0758137 1.0855294 1.1054467 1.1328041 1.1390706 1.2057680 1.2471449 1.2712259 1.2864719 1.2876216 1.3169142 1.3208654 1.4345749 1.5165324 1.5415100 1.6329747 1.6778635 1.6923474 1.7412051 1.7935868 1.8426975 1.8521372 1.9219667 1.9547541 1.9918416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.34000 0.78000 2610 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840460 -3.3833712 -3.3816513 -3.3809820 -3.3764415 -3.3759279 -2.0033253 -2.0032765 -2.0031933 -2.0031628 -2.0031273 -2.0030420 -2.0023191 -2.0022768 -2.0021579 -2.0021197 -1.4569599 -0.4225432 -0.3813679 -0.3533670 -0.2434141 -0.2062829 0.2330177 0.2724976 0.3046518 0.3166919 0.3261865 0.3545135 0.3904720 0.4421995 0.4599966 0.4607135 0.4625979 0.4689080 0.5603495 0.6123318 0.6542529 0.6656198 0.7646643 0.8426665 0.8872272 0.9243777 0.9321255 0.9711631 1.0013779 1.0548133 1.0649657 1.0820102 1.1162692 1.1436116 1.1546854 1.2092403 1.2388407 1.2724729 1.2891435 1.2902572 1.3173704 1.3365371 1.4512721 1.5069821 1.5195426 1.6313934 1.6730457 1.7046447 1.7458847 1.7972078 1.8469379 1.8544234 1.9249695 1.9476122 1.9894591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 815.705 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.36000 0.78000 2611 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840802 -3.3830424 -3.3819837 -3.3809526 -3.3764086 -3.3759589 -2.0033220 -2.0032824 -2.0031965 -2.0031657 -2.0031023 -2.0030378 -2.0023193 -2.0022645 -2.0021549 -2.0021077 -1.4566196 -0.4251858 -0.3794399 -0.3543041 -0.2385180 -0.2085322 0.2283367 0.2706138 0.3054117 0.3187359 0.3279325 0.3534784 0.3941378 0.4386194 0.4575579 0.4577341 0.4608100 0.4667515 0.5601898 0.6133343 0.6468212 0.6629443 0.7633805 0.8441080 0.8969583 0.9177881 0.9273407 0.9747195 1.0041765 1.0480994 1.0709199 1.0790682 1.1261581 1.1570738 1.1709514 1.2119984 1.2299652 1.2730446 1.2904772 1.2940727 1.3188541 1.3549714 1.4624635 1.4897187 1.5087231 1.6278626 1.6673570 1.7180600 1.7474447 1.7982425 1.8390163 1.8650998 1.9075333 1.9521051 1.9976108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.38000 0.78000 2612 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841157 -3.3827027 -3.3823271 -3.3809219 -3.3763745 -3.3759912 -2.0033195 -2.0032939 -2.0031950 -2.0031565 -2.0030805 -2.0030266 -2.0023182 -2.0022670 -2.0021511 -2.0021080 -1.4562712 -0.4272548 -0.3775978 -0.3557008 -0.2339203 -0.2103923 0.2236203 0.2663754 0.3083375 0.3211669 0.3297823 0.3527241 0.3975480 0.4341406 0.4548625 0.4554160 0.4596593 0.4645982 0.5604111 0.6126258 0.6396883 0.6591915 0.7612504 0.8455001 0.8996881 0.9144897 0.9304750 0.9733356 1.0073809 1.0474653 1.0711120 1.0876335 1.1354214 1.1691238 1.1864485 1.2145815 1.2210083 1.2729916 1.2916068 1.2981520 1.3221842 1.3739370 1.4583001 1.4743992 1.5125926 1.6248968 1.6606942 1.7244777 1.7518813 1.7934820 1.8299631 1.8591655 1.9028797 1.9613962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.40000 0.78000 2613 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841516 -3.3826770 -3.3823578 -3.3808909 -3.3763405 -3.3760242 -2.0033234 -2.0033164 -2.0031960 -2.0031743 -2.0030625 -2.0030217 -2.0023156 -2.0022708 -2.0021744 -2.0021050 -1.4559205 -0.4287266 -0.3758991 -0.3575115 -0.2298420 -0.2116932 0.2193198 0.2606656 0.3123042 0.3238966 0.3316215 0.3522266 0.4004924 0.4292611 0.4521092 0.4533023 0.4590900 0.4628050 0.5602849 0.6105177 0.6333563 0.6538097 0.7591533 0.8470406 0.8935774 0.9147193 0.9392217 0.9735386 1.0107170 1.0518339 1.0701800 1.1015278 1.1438396 1.1783838 1.1981112 1.2139675 1.2170024 1.2722671 1.2922986 1.3020897 1.3273638 1.3908534 1.4418111 1.4697363 1.5239663 1.6240234 1.6532285 1.7198620 1.7619314 1.7786012 1.8242465 1.8405538 1.9116558 1.9724616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.78000 2614 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841884 -3.3830266 -3.3820134 -3.3808597 -3.3763057 -3.3760574 -2.0033265 -2.0033221 -2.0031984 -2.0031791 -2.0030469 -2.0030191 -2.0023142 -2.0022712 -2.0021758 -2.0021012 -1.4555730 -0.4295890 -0.3743918 -0.3596949 -0.2265452 -0.2122262 0.2157494 0.2543286 0.3163243 0.3266735 0.3334149 0.3520641 0.4027390 0.4243813 0.4487067 0.4523391 0.4582609 0.4620414 0.5590766 0.6071670 0.6282039 0.6467087 0.7578193 0.8491955 0.8849110 0.9158045 0.9444639 0.9831791 1.0152545 1.0542824 1.0754830 1.1156475 1.1492800 1.1846404 1.2015912 1.2139086 1.2192644 1.2711804 1.2925009 1.3050884 1.3340063 1.4034962 1.4249464 1.4759727 1.5355892 1.6254434 1.6464508 1.7094744 1.7550404 1.7703761 1.8196999 1.8290154 1.9178077 1.9866052 1.9998716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.44000 0.78000 2615 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842241 -3.3833715 -3.3816748 -3.3808291 -3.3762719 -3.3760898 -2.0033352 -2.0033289 -2.0031990 -2.0031808 -2.0030376 -2.0030189 -2.0023146 -2.0022742 -2.0021768 -2.0020995 -1.4552342 -0.4298403 -0.3731100 -0.3622147 -0.2242573 -0.2118195 0.2131270 0.2478960 0.3198700 0.3289237 0.3353131 0.3523674 0.4041047 0.4197690 0.4450046 0.4525980 0.4568881 0.4624003 0.5563267 0.6023293 0.6243914 0.6384221 0.7576542 0.8520248 0.8775617 0.9142439 0.9494463 0.9996289 1.0207782 1.0550771 1.0859528 1.1287871 1.1484465 1.1884211 1.2029983 1.2166573 1.2207835 1.2700373 1.2916166 1.3062973 1.3420245 1.4028351 1.4208576 1.4937464 1.5445856 1.6248206 1.6458234 1.6951740 1.7301143 1.7690806 1.8147943 1.8299364 1.9212941 1.9935516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 866.971 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.46000 0.78000 2616 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842581 -3.3837057 -3.3813463 -3.3807992 -3.3762386 -3.3761207 -2.0033450 -2.0033283 -2.0031983 -2.0031689 -2.0030207 -2.0030101 -2.0023041 -2.0022768 -2.0021695 -2.0020954 -1.4549092 -0.4294893 -0.3720720 -0.3650384 -0.2229327 -0.2105727 0.2115895 0.2416901 0.3227785 0.3300111 0.3374911 0.3532115 0.4045474 0.4156203 0.4412599 0.4540613 0.4554759 0.4632776 0.5520913 0.5955617 0.6215399 0.6299437 0.7588777 0.8541158 0.8749842 0.9103853 0.9563862 1.0169301 1.0274364 1.0577521 1.0984276 1.1393737 1.1425781 1.1896493 1.2059709 1.2185826 1.2210395 1.2698047 1.2891732 1.3068838 1.3523711 1.3854309 1.4372730 1.5180145 1.5506251 1.6192875 1.6533810 1.6783985 1.7072208 1.7600778 1.8130535 1.8371754 1.9227813 1.9912425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.48000 0.78000 2617 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842902 -3.3840236 -3.3810345 -3.3807706 -3.3762072 -3.3761502 -2.0033610 -2.0033212 -2.0031957 -2.0031677 -2.0029980 -2.0029835 -2.0022950 -2.0022738 -2.0021641 -2.0020838 -1.4546028 -0.4285552 -0.3712790 -0.3681362 -0.2222139 -0.2088948 0.2111977 0.2359128 0.3249858 0.3299738 0.3396750 0.3545134 0.4041882 0.4120862 0.4376468 0.4542709 0.4565318 0.4643490 0.5468154 0.5867850 0.6187423 0.6221669 0.7617461 0.8542552 0.8791660 0.9063936 0.9631708 1.0280803 1.0389091 1.0640147 1.1115772 1.1310165 1.1509142 1.1862721 1.2076191 1.2175446 1.2238453 1.2712206 1.2862952 1.3083792 1.3606595 1.3715197 1.4585404 1.5432016 1.5546514 1.6140733 1.6488851 1.6763099 1.6875925 1.7491464 1.8117983 1.8473952 1.9210934 1.9875643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.78000 2618 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843211 -3.3843203 -3.3807449 -3.3807442 -3.3761780 -3.3761777 -2.0033657 -2.0033205 -2.0031870 -2.0031683 -2.0029856 -2.0029710 -2.0023032 -2.0022874 -2.0021590 -2.0020766 -1.4543194 -0.4270670 -0.3714803 -0.3707159 -0.2217544 -0.2071768 0.2119342 0.2306926 0.3262786 0.3293756 0.3414864 0.3560599 0.4032375 0.4092956 0.4342718 0.4534224 0.4595914 0.4655085 0.5410801 0.5765355 0.6151079 0.6154150 0.7665650 0.8545839 0.8869039 0.9044585 0.9681112 1.0333652 1.0526117 1.0734220 1.1216274 1.1243497 1.1571298 1.1800267 1.2075842 1.2155206 1.2267835 1.2745418 1.2841338 1.3105489 1.3449264 1.3841980 1.4808328 1.5547355 1.5649000 1.6133363 1.6338512 1.6693036 1.6919707 1.7392529 1.8106186 1.8580070 1.9146749 1.9805518 1.9954960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.78000 2619 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845930 -3.3843488 -3.3807205 -3.3804802 -3.3762030 -3.3761510 -2.0033648 -2.0033196 -2.0031859 -2.0031666 -2.0029862 -2.0029427 -2.0023057 -2.0022916 -2.0021612 -2.0020614 -1.4540629 -0.4250641 -0.3750409 -0.3703540 -0.2213799 -0.2056260 0.2137014 0.2261098 0.3261165 0.3290356 0.3428030 0.3576314 0.4019301 0.4073208 0.4311988 0.4529789 0.4626947 0.4668376 0.5354349 0.5657141 0.6086159 0.6111834 0.7734880 0.8566155 0.8918691 0.9091533 0.9707796 1.0360228 1.0637994 1.0820043 1.1166221 1.1356092 1.1548330 1.1802023 1.2070193 1.2132566 1.2269035 1.2799825 1.2836702 1.3132219 1.3273367 1.4009678 1.5000106 1.5543669 1.5722485 1.6093729 1.6403881 1.6544680 1.7083865 1.7321189 1.8098025 1.8676185 1.9040151 1.9659899 1.9800058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.54000 0.78000 2620 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848337 -3.3843737 -3.3806991 -3.3802450 -3.3762255 -3.3761268 -2.0033592 -2.0033189 -2.0031774 -2.0031590 -2.0029751 -2.0029363 -2.0022962 -2.0022841 -2.0021568 -2.0020610 -1.4538367 -0.4225957 -0.3787847 -0.3701550 -0.2210392 -0.2043158 0.2163158 0.2222120 0.3247449 0.3289069 0.3436912 0.3590600 0.4005277 0.4061154 0.4284332 0.4530051 0.4649764 0.4687407 0.5303359 0.5552015 0.6014711 0.6072526 0.7822759 0.8602628 0.8927877 0.9208123 0.9716267 1.0349902 1.0711645 1.0857628 1.1177583 1.1434531 1.1522855 1.1864544 1.2055874 1.2109066 1.2237492 1.2849299 1.2871143 1.3086860 1.3209540 1.4160230 1.5103634 1.5514418 1.5721378 1.6082394 1.6407043 1.6665420 1.7184602 1.7344513 1.8101930 1.8747932 1.8915370 1.9455355 1.9634474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 831.109 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.56000 0.78000 2621 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850410 -3.3843953 -3.3806806 -3.3800436 -3.3762448 -3.3761064 -2.0033545 -2.0033206 -2.0031774 -2.0031601 -2.0029666 -2.0029397 -2.0023195 -2.0022964 -2.0021590 -2.0020658 -1.4536437 -0.4197236 -0.3826717 -0.3700763 -0.2207358 -0.2032545 0.2189767 0.2195382 0.3229491 0.3284356 0.3442565 0.3602529 0.3992273 0.4055411 0.4259555 0.4535353 0.4659997 0.4712222 0.5261108 0.5457292 0.5937967 0.6039090 0.7922640 0.8647552 0.8940106 0.9341271 0.9714749 1.0296823 1.0716475 1.0881444 1.1208791 1.1495182 1.1558148 1.1926439 1.2035898 1.2083068 1.2178131 1.2857134 1.2917100 1.3012442 1.3274001 1.4254408 1.5090279 1.5484194 1.5710216 1.6152496 1.6366662 1.6891188 1.7236425 1.7470824 1.8121360 1.8748052 1.8808531 1.9251257 1.9478178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.58000 0.78000 2622 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852111 -3.3844129 -3.3806656 -3.3798793 -3.3762610 -3.3760900 -2.0033904 -2.0033216 -2.0031754 -2.0031684 -2.0029718 -2.0029353 -2.0023337 -2.0023047 -2.0021620 -2.0020697 -1.4534864 -0.4165268 -0.3866449 -0.3700748 -0.2204851 -0.2024263 0.2164845 0.2229199 0.3210599 0.3276325 0.3445942 0.3611936 0.3981421 0.4054607 0.4237540 0.4545674 0.4662046 0.4734781 0.5228642 0.5379377 0.5861896 0.6012373 0.8024300 0.8692853 0.8969778 0.9458447 0.9714077 1.0213996 1.0666217 1.0917318 1.1253949 1.1561722 1.1582230 1.1958824 1.2021871 1.2072266 1.2118021 1.2786227 1.2922019 1.3090022 1.3373416 1.4261296 1.5009157 1.5474833 1.5700860 1.6194820 1.6472532 1.6995534 1.7402837 1.7589842 1.8153984 1.8643626 1.8724603 1.9118028 1.9356737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.60000 0.78000 2623 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853413 -3.3844266 -3.3806535 -3.3797533 -3.3762730 -3.3760771 -2.0033845 -2.0033179 -2.0031753 -2.0031667 -2.0029815 -2.0029430 -2.0023398 -2.0022960 -2.0021548 -2.0020735 -1.4533668 -0.4131197 -0.3906117 -0.3701116 -0.2202989 -0.2018143 0.2146343 0.2261077 0.3192837 0.3267348 0.3447713 0.3618826 0.3973164 0.4057211 0.4218735 0.4560418 0.4658123 0.4750985 0.5204071 0.5324246 0.5793956 0.5992390 0.8115267 0.8735211 0.9012552 0.9532782 0.9727324 1.0116708 1.0627699 1.0956808 1.1276208 1.1548150 1.1647925 1.1972632 1.1995227 1.2071642 1.2114873 1.2695638 1.2943725 1.3195803 1.3498369 1.4189834 1.4897092 1.5499254 1.5686821 1.6211892 1.6660426 1.7034893 1.7608639 1.7682198 1.8168026 1.8507558 1.8646770 1.9061427 1.9297586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.62000 0.78000 2624 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3844355 -3.3806460 -3.3796680 -3.3762810 -3.3760689 -2.0033795 -2.0033218 -2.0031808 -2.0031618 -2.0029828 -2.0029447 -2.0023570 -2.0022921 -2.0021565 -2.0020767 -1.4532862 -0.4097266 -0.3943666 -0.3701550 -0.2201790 -0.2014088 0.2134215 0.2286043 0.3178643 0.3259920 0.3448442 0.3623349 0.3967581 0.4061161 0.4204282 0.4577691 0.4649223 0.4760338 0.5184661 0.5294339 0.5741967 0.5979059 0.8183034 0.8773674 0.9051513 0.9566180 0.9750102 1.0018576 1.0643365 1.0993230 1.1212892 1.1561234 1.1706259 1.1921151 1.1994823 1.2079076 1.2151777 1.2623024 1.2958118 1.3297731 1.3624233 1.4085490 1.4778285 1.5544480 1.5665210 1.6233088 1.6846143 1.7061025 1.7750452 1.7768134 1.8099380 1.8371010 1.8667375 1.9032316 1.9317005 1.9954173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.64000 0.78000 2625 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854738 -3.3844401 -3.3806424 -3.3796247 -3.3762850 -3.3760650 -2.0033750 -2.0033219 -2.0031820 -2.0031689 -2.0029897 -2.0029442 -2.0023562 -2.0022837 -2.0021582 -2.0020792 -1.4532457 -0.4070478 -0.3972225 -0.3701824 -0.2201212 -0.2012061 0.2128229 0.2299829 0.3170633 0.3255768 0.3448646 0.3625604 0.3964810 0.4064088 0.4196191 0.4592382 0.4639129 0.4764318 0.5172696 0.5283607 0.5713378 0.5972392 0.8218722 0.8799931 0.9071566 0.9584304 0.9764123 0.9948622 1.0688296 1.1034001 1.1108273 1.1589719 1.1761737 1.1856918 1.1992904 1.2096317 1.2179255 1.2579323 1.2966395 1.3368972 1.3709928 1.4006513 1.4695636 1.5590312 1.5636137 1.6248386 1.6982853 1.7061609 1.7811207 1.7863008 1.7981669 1.8279201 1.8759594 1.8980469 1.9415794 1.9758505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 901.698 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.82000 0.10000 0.80000 2626 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850187 -3.3840063 -3.3809960 -3.3799931 -3.3766224 -3.3757567 -2.0032405 -2.0032226 -2.0031818 -2.0031556 -2.0031504 -2.0030823 -2.0023297 -2.0022755 -2.0021698 -2.0021205 -1.4589458 -0.3948870 -0.3872468 -0.3633138 -0.2761937 -0.1884916 0.2269812 0.2813340 0.3095717 0.3164434 0.3297293 0.3655364 0.3768194 0.4539307 0.4610197 0.4834034 0.4838947 0.4915913 0.5647303 0.6009018 0.6572197 0.6901852 0.7525628 0.8382719 0.8671265 0.9153906 0.9447495 0.9739647 0.9821501 1.0217661 1.0656316 1.0989569 1.1117527 1.1474370 1.1589510 1.1921057 1.2092678 1.2390800 1.2773713 1.2879595 1.2942804 1.3337355 1.4033162 1.4862486 1.5478562 1.6172403 1.6731530 1.7010104 1.7252665 1.7432431 1.7825876 1.8462644 1.9086579 1.9493430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1221.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.84000 0.12000 0.80000 2627 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850829 -3.3839988 -3.3810019 -3.3799287 -3.3766289 -3.3757503 -2.0032380 -2.0032343 -2.0031753 -2.0031707 -2.0031429 -2.0030611 -2.0023175 -2.0022971 -2.0021568 -2.0021369 -1.4590213 -0.3950859 -0.3838165 -0.3660620 -0.2774841 -0.1876941 0.2255349 0.2820329 0.3092776 0.3171321 0.3302023 0.3642819 0.3787630 0.4551232 0.4602377 0.4843636 0.4850933 0.4928808 0.5607989 0.6084864 0.6488876 0.6919612 0.7554007 0.8331998 0.8717048 0.9198399 0.9369708 0.9725555 0.9756267 1.0208430 1.0768846 1.0985973 1.1134322 1.1419811 1.1709702 1.1935419 1.2003336 1.2352343 1.2776626 1.2885821 1.2937839 1.3308831 1.4216722 1.4753177 1.5344625 1.6152312 1.6695904 1.7017791 1.7224383 1.7429238 1.7845612 1.8460242 1.9179961 1.9457271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.14000 0.80000 2628 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851045 -3.3839964 -3.3810035 -3.3799064 -3.3766308 -3.3757482 -2.0032307 -2.0032286 -2.0031706 -2.0031666 -2.0031370 -2.0030525 -2.0023154 -2.0022935 -2.0021562 -2.0021344 -1.4590466 -0.3951885 -0.3822808 -0.3673342 -0.2779159 -0.1874242 0.2250430 0.2822555 0.3091787 0.3173730 0.3303744 0.3638468 0.3794372 0.4556336 0.4598877 0.4846947 0.4855473 0.4932931 0.5594119 0.6120208 0.6450324 0.6925909 0.7565601 0.8311427 0.8738355 0.9221918 0.9334292 0.9694778 0.9755325 1.0205474 1.0842529 1.0962367 1.1124436 1.1399622 1.1822869 1.1874323 1.1976352 1.2340372 1.2778253 1.2889035 1.2937142 1.3299037 1.4307382 1.4698975 1.5289478 1.6143724 1.6681862 1.7022129 1.7215328 1.7425464 1.7856956 1.8465444 1.9217346 1.9434561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.28000 0.80000 2629 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841318 -3.3840754 -3.3809427 -3.3808851 -3.3765304 -3.3758445 -2.0033290 -2.0032632 -2.0031973 -2.0031596 -2.0031539 -2.0030729 -2.0023426 -2.0023084 -2.0021849 -2.0021468 -1.4578938 -0.4117254 -0.3869031 -0.3535144 -0.2584462 -0.1985651 0.2398214 0.2725003 0.3103877 0.3132030 0.3234195 0.3603314 0.3794360 0.4475276 0.4641006 0.4708874 0.4730716 0.4747651 0.5665381 0.5989514 0.6711059 0.6753341 0.7586564 0.8392256 0.8725918 0.9322505 0.9510203 0.9580704 1.0155171 1.0393323 1.0579679 1.0982465 1.1012125 1.1107872 1.1328262 1.1966744 1.2563433 1.2667137 1.2770866 1.2829743 1.3002092 1.3231313 1.3999962 1.5301001 1.5844195 1.6297985 1.6808715 1.6855096 1.7235365 1.7815616 1.8212354 1.8562065 1.9092849 1.9252625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.30000 0.80000 2630 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841361 -3.3838192 -3.3811988 -3.3808861 -3.3765024 -3.3758711 -2.0033305 -2.0032699 -2.0031971 -2.0031701 -2.0031504 -2.0030632 -2.0023391 -2.0022853 -2.0021788 -2.0021320 -1.4575753 -0.4156575 -0.3849870 -0.3533714 -0.2533478 -0.2012062 0.2390438 0.2727578 0.3074792 0.3142008 0.3232903 0.3584144 0.3830206 0.4460727 0.4633161 0.4674993 0.4690259 0.4725853 0.5632094 0.6039516 0.6651193 0.6721643 0.7631812 0.8424301 0.8742080 0.9339276 0.9431364 0.9624125 1.0093432 1.0427629 1.0664394 1.0871578 1.1038578 1.1235236 1.1340951 1.2013260 1.2536008 1.2701521 1.2813792 1.2854273 1.3075101 1.3208801 1.4167293 1.5245983 1.5625841 1.6356374 1.6834981 1.6896943 1.7332132 1.7851715 1.8320141 1.8551906 1.9113368 1.9393037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.32000 0.80000 2631 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841666 -3.3835168 -3.3815033 -3.3808593 -3.3764714 -3.3758998 -2.0033258 -2.0032723 -2.0031960 -2.0031701 -2.0031387 -2.0030438 -2.0023183 -2.0022740 -2.0021577 -2.0021232 -1.4572325 -0.4191494 -0.3829774 -0.3537964 -0.2480734 -0.2038127 0.2360134 0.2739118 0.3040591 0.3157044 0.3243258 0.3570732 0.3866847 0.4439055 0.4615923 0.4640806 0.4659088 0.4704103 0.5611991 0.6072722 0.6577859 0.6693348 0.7658238 0.8457387 0.8800887 0.9285942 0.9342114 0.9711964 1.0064865 1.0483181 1.0625654 1.0762156 1.1155285 1.1347945 1.1464346 1.2053321 1.2470148 1.2727079 1.2859700 1.2877642 1.3166112 1.3236970 1.4341696 1.5151189 1.5369800 1.6372101 1.6818589 1.7026440 1.7413027 1.7878466 1.8428722 1.8537503 1.9186713 1.9423540 1.9968264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.34000 0.80000 2632 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842001 -3.3831949 -3.3818281 -3.3808309 -3.3764390 -3.3759301 -2.0033258 -2.0032791 -2.0031935 -2.0031601 -2.0031271 -2.0030406 -2.0023212 -2.0022775 -2.0021573 -2.0021193 -1.4568714 -0.4221410 -0.3809428 -0.3547326 -0.2427871 -0.2062721 0.2315904 0.2737762 0.3023201 0.3176548 0.3260525 0.3560729 0.3903227 0.4407040 0.4592673 0.4608002 0.4638594 0.4681133 0.5602967 0.6088004 0.6500012 0.6663817 0.7664055 0.8478002 0.8899924 0.9221407 0.9267188 0.9759399 1.0074609 1.0453828 1.0622394 1.0741711 1.1278435 1.1459744 1.1634800 1.2085364 1.2386807 1.2744101 1.2889554 1.2908796 1.3194566 1.3384063 1.4505739 1.5025506 1.5124624 1.6352871 1.6786666 1.7180504 1.7442811 1.7915050 1.8473241 1.8577469 1.9211140 1.9360770 1.9922874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 978.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.36000 0.80000 2633 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842355 -3.3828600 -3.3821671 -3.3808007 -3.3764053 -3.3759617 -2.0033163 -2.0032906 -2.0031940 -2.0031567 -2.0030867 -2.0030251 -2.0023223 -2.0022818 -2.0021502 -2.0021147 -1.4564980 -0.4245880 -0.3789493 -0.3561245 -0.2376533 -0.2084700 0.2266544 0.2706158 0.3037256 0.3199980 0.3281342 0.3552449 0.3938021 0.4365463 0.4566699 0.4578846 0.4626056 0.4657046 0.5600708 0.6086369 0.6424318 0.6627063 0.7654291 0.8486562 0.8982613 0.9202595 0.9220160 0.9748135 1.0092177 1.0419410 1.0629580 1.0833675 1.1380171 1.1586351 1.1802879 1.2113559 1.2298134 1.2752933 1.2904155 1.2953607 1.3223837 1.3564884 1.4609811 1.4839699 1.4998332 1.6324722 1.6736876 1.7271662 1.7483114 1.7947254 1.8396706 1.8670169 1.9033180 1.9474537 1.9938786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.38000 0.80000 2634 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842720 -3.3825176 -3.3825146 -3.3807701 -3.3763707 -3.3759950 -2.0033221 -2.0033024 -2.0032014 -2.0031747 -2.0030783 -2.0030244 -2.0023246 -2.0022854 -2.0021625 -2.0021150 -1.4561186 -0.4264610 -0.3770588 -0.3579210 -0.2328432 -0.2102876 0.2218239 0.2650122 0.3074257 0.3226649 0.3303695 0.3545347 0.3969517 0.4318211 0.4535867 0.4555746 0.4619548 0.4634132 0.5598752 0.6070006 0.6356315 0.6576951 0.7637550 0.8488738 0.8961281 0.9203025 0.9287124 0.9724896 1.0103291 1.0438416 1.0642040 1.0980438 1.1467064 1.1700631 1.1949303 1.2136970 1.2208378 1.2755851 1.2914096 1.3001759 1.3269847 1.3751787 1.4530593 1.4702654 1.5035793 1.6305645 1.6666583 1.7232721 1.7608933 1.7925295 1.8318796 1.8533613 1.9056681 1.9597618 1.9940971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.40000 0.80000 2635 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843086 -3.3828654 -3.3821722 -3.3807390 -3.3763364 -3.3760276 -2.0033268 -2.0033194 -2.0031975 -2.0031796 -2.0030582 -2.0030189 -2.0023168 -2.0022877 -2.0021756 -2.0021079 -1.4557393 -0.4277413 -0.3753256 -0.3600761 -0.2285480 -0.2115870 0.2175178 0.2582927 0.3118932 0.3255078 0.3326142 0.3540101 0.3995676 0.4269405 0.4500372 0.4540501 0.4604104 0.4627009 0.5589716 0.6040914 0.6300462 0.6509713 0.7622857 0.8493059 0.8888583 0.9189409 0.9391158 0.9772504 1.0118812 1.0465424 1.0701785 1.1136414 1.1536545 1.1791703 1.2049411 1.2133730 1.2171106 1.2752920 1.2920107 1.3046094 1.3334228 1.3921903 1.4350330 1.4666809 1.5153182 1.6307092 1.6580141 1.7152721 1.7701517 1.7827856 1.8267381 1.8336652 1.9152829 1.9735814 1.9927986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.42000 0.80000 2636 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843448 -3.3832137 -3.3818301 -3.3807083 -3.3763019 -3.3760602 -2.0033293 -2.0033246 -2.0031978 -2.0031811 -2.0030425 -2.0030159 -2.0023168 -2.0022887 -2.0021747 -2.0021039 -1.4553661 -0.4284215 -0.3737937 -0.3625502 -0.2250015 -0.2121910 0.2140249 0.2512851 0.3162047 0.3281752 0.3348094 0.3538452 0.4014445 0.4222030 0.4461881 0.4535136 0.4582076 0.4632077 0.5567601 0.5999088 0.6258579 0.6426678 0.7616798 0.8505557 0.8816704 0.9149165 0.9479771 0.9914926 1.0140417 1.0495642 1.0800613 1.1283513 1.1564598 1.1855539 1.2057759 1.2144885 1.2198145 1.2747884 1.2919191 1.3073178 1.3412374 1.4034923 1.4197190 1.4750537 1.5271315 1.6321518 1.6499526 1.7061057 1.7533796 1.7822376 1.8177806 1.8296761 1.9216223 1.9866355 1.9935478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.44000 0.80000 2637 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843797 -3.3835535 -3.3814962 -3.3806783 -3.3762679 -3.3760918 -2.0033361 -2.0033304 -2.0031956 -2.0031734 -2.0030312 -2.0030060 -2.0023144 -2.0022881 -2.0021717 -2.0021017 -1.4550047 -0.4285052 -0.3724927 -0.3653081 -0.2224494 -0.2119105 0.2115406 0.2444276 0.3199752 0.3300500 0.3370444 0.3542524 0.4024603 0.4178282 0.4422379 0.4540977 0.4561586 0.4640262 0.5530548 0.5942521 0.6227399 0.6334998 0.7623297 0.8522937 0.8774235 0.9094171 0.9560553 1.0104833 1.0172182 1.0541547 1.0920364 1.1412126 1.1528204 1.1893131 1.2058721 1.2172688 1.2215409 1.2746895 1.2904680 1.3083432 1.3509920 1.3923163 1.4275826 1.4946292 1.5367513 1.6287968 1.6499857 1.6954214 1.7280892 1.7734261 1.8175263 1.8325988 1.9249410 1.9868248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1074.981 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.46000 0.80000 2638 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844132 -3.3838811 -3.3811754 -3.3806489 -3.3762358 -3.3761219 -2.0033484 -2.0033220 -2.0031877 -2.0031683 -2.0030023 -2.0029887 -2.0023065 -2.0022825 -2.0021590 -2.0020876 -1.4546607 -0.4280057 -0.3714365 -0.3683182 -0.2209237 -0.2107696 0.2101790 0.2379684 0.3231081 0.3306597 0.3393352 0.3553121 0.4026345 0.4139713 0.4383677 0.4543611 0.4557941 0.4649774 0.5481215 0.5868933 0.6198108 0.6245124 0.7645445 0.8535412 0.8782750 0.9043776 0.9622592 1.0221095 1.0308743 1.0606258 1.1049732 1.1432577 1.1526830 1.1894785 1.2071477 1.2177326 1.2234159 1.2755765 1.2878313 1.3095004 1.3624654 1.3742476 1.4468536 1.5200451 1.5438504 1.6204109 1.6576939 1.6827212 1.7045335 1.7598185 1.8179944 1.8409748 1.9245488 1.9857028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2077.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.48000 0.80000 2639 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844453 -3.3841893 -3.3808741 -3.3806211 -3.3762053 -3.3761507 -2.0033653 -2.0033218 -2.0031847 -2.0031687 -2.0029881 -2.0029626 -2.0022951 -2.0022657 -2.0021590 -2.0020686 -1.4543390 -0.4269467 -0.3715575 -0.3706175 -0.2200842 -0.2091588 0.2099771 0.2320608 0.3255691 0.3301317 0.3414050 0.3568842 0.4021377 0.4107648 0.4347156 0.4529428 0.4583090 0.4659702 0.5424503 0.5778552 0.6158381 0.6168426 0.7686684 0.8546339 0.8834816 0.9014015 0.9656978 1.0287130 1.0503843 1.0688072 1.1179106 1.1324274 1.1604885 1.1850431 1.2076464 1.2161044 1.2261626 1.2783120 1.2853317 1.3114953 1.3519510 1.3803979 1.4689723 1.5442336 1.5512466 1.6128624 1.6553228 1.6801919 1.6859599 1.7470205 1.8166750 1.8517649 1.9186540 1.9843464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 0.80000 2640 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844755 -3.3844749 -3.3805971 -3.3805961 -3.3761774 -3.3761772 -2.0033853 -2.0033222 -2.0031858 -2.0031690 -2.0029765 -2.0029590 -2.0023075 -2.0022979 -2.0021553 -2.0020734 -1.4540442 -0.4253613 -0.3749875 -0.3700284 -0.2195482 -0.2075022 0.2108890 0.2267979 0.3272084 0.3289572 0.3430073 0.3586997 0.4012018 0.4082907 0.4313667 0.4519397 0.4613059 0.4669710 0.5365661 0.5676173 0.6094969 0.6115702 0.7749382 0.8567623 0.8882729 0.9039543 0.9667269 1.0353438 1.0664998 1.0786138 1.1227118 1.1294697 1.1619345 1.1818198 1.2074936 1.2137952 1.2267602 1.2828496 1.2843286 1.3142579 1.3334932 1.3970971 1.4907207 1.5499043 1.5702504 1.6101490 1.6414160 1.6704873 1.6936732 1.7370253 1.8149646 1.8623606 1.9076395 1.9774419 1.9925090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 646.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 0.80000 2641 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847319 -3.3845008 -3.3805735 -3.3803464 -3.3762009 -3.3761517 -2.0033781 -2.0033164 -2.0031784 -2.0031665 -2.0029696 -2.0029327 -2.0022961 -2.0022803 -2.0021543 -2.0020654 -1.4537805 -0.4232925 -0.3785874 -0.3696302 -0.2191216 -0.2060221 0.2127825 0.2222442 0.3267333 0.3286984 0.3441270 0.3604949 0.4000848 0.4065956 0.4283600 0.4514457 0.4642188 0.4681073 0.5309249 0.5569937 0.6031274 0.6062793 0.7832357 0.8602267 0.8896416 0.9139657 0.9663280 1.0391360 1.0773356 1.0871067 1.1186272 1.1373121 1.1579527 1.1857554 1.2071747 1.2118059 1.2245923 1.2851487 1.2892192 1.3136138 1.3224584 1.4134511 1.5079530 1.5511824 1.5774405 1.6122651 1.6410353 1.6599439 1.7078190 1.7321801 1.8136831 1.8715686 1.8939850 1.9618737 1.9774219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.54000 0.80000 2642 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849566 -3.3845247 -3.3805536 -3.3801288 -3.3762218 -3.3761290 -2.0033634 -2.0033191 -2.0031775 -2.0031592 -2.0029628 -2.0029409 -2.0023201 -2.0023008 -2.0021564 -2.0020675 -1.4535512 -0.4207935 -0.3823234 -0.3693878 -0.2187495 -0.2047912 0.2154122 0.2184467 0.3248899 0.3288055 0.3448931 0.3620620 0.3989713 0.4056273 0.4256816 0.4515294 0.4661213 0.4698853 0.5258810 0.5468099 0.5960656 0.6018666 0.7929477 0.8645773 0.8910606 0.9271245 0.9654185 1.0374038 1.0810075 1.0911587 1.1211785 1.1420994 1.1584874 1.1916057 1.2057931 1.2090696 1.2194598 1.2866295 1.2934070 1.3047378 1.3283260 1.4263015 1.5155790 1.5511420 1.5742261 1.6154664 1.6433130 1.6698599 1.7161438 1.7372877 1.8134264 1.8774815 1.8799324 1.9420377 1.9618711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 884.158 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.985 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.56000 0.80000 2643 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851455 -3.3845444 -3.3805370 -3.3799450 -3.3762395 -3.3761104 -2.0033705 -2.0033206 -2.0031753 -2.0031614 -2.0029589 -2.0029341 -2.0023266 -2.0023008 -2.0021563 -2.0020644 -1.4533596 -0.4179297 -0.3861530 -0.3692604 -0.2184319 -0.2038131 0.2152535 0.2186238 0.3229544 0.3282733 0.3454614 0.3633138 0.3979879 0.4052843 0.4233182 0.4522552 0.4666722 0.4722236 0.5216573 0.5378170 0.5886457 0.5985382 0.8030367 0.8693703 0.8941990 0.9403575 0.9649037 1.0300113 1.0760414 1.0959806 1.1248100 1.1505511 1.1603314 1.1960038 1.2041922 1.2068974 1.2139308 1.2816087 1.2921841 1.3108879 1.3384119 1.4322908 1.5130817 1.5507788 1.5697944 1.6211680 1.6458021 1.6887064 1.7247789 1.7495311 1.8143249 1.8672158 1.8774694 1.9241194 1.9476750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.794 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 0.80000 2644 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852965 -3.3845600 -3.3805239 -3.3797987 -3.3762536 -3.3760960 -2.0033883 -2.0033218 -2.0031766 -2.0031664 -2.0029669 -2.0029313 -2.0023325 -2.0022938 -2.0021595 -2.0020667 -1.4532080 -0.4147873 -0.3900148 -0.3692089 -0.2181818 -0.2030711 0.2129055 0.2217645 0.3211411 0.3272998 0.3459085 0.3642242 0.3971951 0.4054141 0.4212725 0.4536334 0.4663407 0.4743001 0.5182661 0.5306825 0.5817160 0.5960721 0.8122014 0.8746513 0.8987701 0.9505886 0.9663133 1.0194886 1.0685000 1.1007322 1.1280226 1.1553792 1.1641195 1.1980177 1.2015402 1.2074157 1.2104183 1.2717697 1.2942144 1.3211142 1.3515787 1.4299238 1.5042594 1.5508274 1.5672198 1.6231987 1.6601926 1.6973084 1.7438441 1.7615004 1.8153119 1.8567322 1.8697989 1.9127533 1.9369318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.60000 0.80000 2645 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854056 -3.3845714 -3.3805142 -3.3796932 -3.3762637 -3.3760846 -2.0033673 -2.0033256 -2.0031773 -2.0031565 -2.0029765 -2.0029358 -2.0023520 -2.0022846 -2.0021616 -2.0020716 -1.4530983 -0.4115041 -0.3937935 -0.3691987 -0.2180061 -0.2025488 0.2112373 0.2245232 0.3196194 0.3262517 0.3462422 0.3648228 0.3966198 0.4058089 0.4196148 0.4555801 0.4652986 0.4757445 0.5155735 0.5259363 0.5760549 0.5943542 0.8192248 0.8805618 0.9033301 0.9552270 0.9706128 1.0086084 1.0637404 1.1047130 1.1256515 1.1564370 1.1715893 1.1955874 1.2011765 1.2074559 1.2118243 1.2633973 1.2960710 1.3319814 1.3661498 1.4216229 1.4923376 1.5516968 1.5665273 1.6244325 1.6786063 1.7003364 1.7648850 1.7719937 1.8130247 1.8463365 1.8633144 1.9068544 1.9310686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 0.80000 2646 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854724 -3.3845781 -3.3805084 -3.3796295 -3.3762695 -3.3760784 -2.0033807 -2.0033251 -2.0031744 -2.0031552 -2.0029790 -2.0029426 -2.0023692 -2.0022901 -2.0021649 -2.0020740 -1.4530320 -0.4084188 -0.3971685 -0.3692038 -0.2179040 -0.2022374 0.2102461 0.2264199 0.3185798 0.3254728 0.3464491 0.3651563 0.3962696 0.4062136 0.4184877 0.4578360 0.4636676 0.4765294 0.5136553 0.5235338 0.5723130 0.5933401 0.8234513 0.8860925 0.9062080 0.9568876 0.9743185 0.9998934 1.0635724 1.1073082 1.1181785 1.1603851 1.1774605 1.1894761 1.2023124 1.2091215 1.2134036 1.2572566 1.2972719 1.3412232 1.3787152 1.4123841 1.4810924 1.5525084 1.5667738 1.6258628 1.6937738 1.7019407 1.7790196 1.7824058 1.8046665 1.8359815 1.8664624 1.9023494 1.9305879 1.9823816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.64000 0.80000 2647 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3845811 -3.3805066 -3.3796077 -3.3762716 -3.3760763 -2.0033780 -2.0033244 -2.0031724 -2.0031568 -2.0029899 -2.0029433 -2.0023906 -2.0022820 -2.0021842 -2.0020730 -1.4530098 -0.4068100 -0.3988726 -0.3692074 -0.2178709 -0.2021342 0.2099172 0.2270969 0.3182071 0.3251875 0.3465180 0.3652634 0.3961511 0.4063862 0.4180785 0.4593232 0.4624001 0.4767716 0.5129377 0.5228511 0.5709995 0.5930013 0.8248314 0.8885689 0.9069855 0.9574970 0.9755508 0.9963572 1.0646491 1.1082064 1.1141055 1.1624405 1.1819984 1.1842811 1.2021918 1.2107262 1.2137468 1.2549173 1.2976215 1.3450654 1.3840207 1.4081843 1.4761779 1.5527720 1.5669993 1.6264641 1.6990405 1.7033966 1.7830281 1.7926538 1.7948786 1.8312696 1.8710091 1.8988245 1.9326789 1.9738768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 872.221 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.84000 0.10000 0.82000 2648 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850411 -3.3841307 -3.3808679 -3.3799665 -3.3766395 -3.3757406 -2.0032306 -2.0032216 -2.0031680 -2.0031641 -2.0031408 -2.0030660 -2.0023139 -2.0022825 -2.0021666 -2.0021307 -1.4592129 -0.3956125 -0.3835669 -0.3636275 -0.2806516 -0.1867756 0.2232512 0.2843508 0.3080516 0.3163719 0.3351350 0.3633954 0.3782755 0.4551853 0.4602734 0.4854556 0.4869558 0.4948371 0.5615631 0.6067091 0.6570085 0.6953551 0.7499881 0.8360527 0.8682263 0.9154966 0.9412725 0.9669301 0.9760528 1.0237011 1.0702108 1.0956136 1.1152784 1.1437616 1.1626628 1.1913080 1.2027647 1.2323224 1.2765235 1.2846779 1.2963072 1.3306683 1.4097213 1.4871103 1.5461540 1.6134748 1.6598555 1.7028293 1.7112627 1.7258624 1.7797036 1.8586458 1.9240261 1.9550100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.86000 0.12000 0.82000 2649 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850849 -3.3841267 -3.3808718 -3.3799234 -3.3766438 -3.3757367 -2.0032375 -2.0032289 -2.0031773 -2.0031699 -2.0031428 -2.0030636 -2.0023149 -2.0022936 -2.0021562 -2.0021380 -1.4592669 -0.3958748 -0.3807679 -0.3657687 -0.2815681 -0.1862460 0.2222062 0.2848038 0.3078058 0.3169715 0.3354374 0.3625505 0.3796514 0.4560125 0.4596842 0.4860919 0.4878028 0.4959354 0.5588091 0.6125755 0.6504396 0.6966214 0.7524828 0.8324082 0.8714425 0.9188459 0.9361456 0.9593469 0.9769276 1.0227061 1.0817545 1.0934945 1.1148590 1.1380003 1.1774137 1.1900933 1.1945353 1.2296766 1.2769281 1.2837160 1.2963491 1.3288348 1.4247864 1.4774500 1.5358321 1.6117407 1.6567441 1.7033248 1.7110039 1.7230794 1.7826226 1.8583008 1.9308663 1.9530532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.976 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.26000 0.82000 2650 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842461 -3.3841948 -3.3808207 -3.3807693 -3.3765571 -3.3758200 -2.0033274 -2.0032579 -2.0031979 -2.0031760 -2.0031650 -2.0030910 -2.0023503 -2.0023074 -2.0021900 -2.0021488 -1.4582012 -0.4075342 -0.3885532 -0.3539632 -0.2636877 -0.1959252 0.2382295 0.2744929 0.3112545 0.3125685 0.3254163 0.3625939 0.3760335 0.4489675 0.4639915 0.4741487 0.4770863 0.4771480 0.5703762 0.5932109 0.6756644 0.6800141 0.7528450 0.8391841 0.8721617 0.9277337 0.9559261 0.9632480 1.0193932 1.0372144 1.0440147 1.0928924 1.0961319 1.1128178 1.1367847 1.1915771 1.2515694 1.2627761 1.2772642 1.2804496 1.2965708 1.3263209 1.3847355 1.5371125 1.6048061 1.6263936 1.6736994 1.6848278 1.7134828 1.7755845 1.8058686 1.8611026 1.9091688 1.9128097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.303 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.28000 0.82000 2651 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842512 -3.3839497 -3.3810662 -3.3807686 -3.3765299 -3.3758452 -2.0033273 -2.0032644 -2.0031956 -2.0031701 -2.0031598 -2.0030783 -2.0023470 -2.0022982 -2.0021855 -2.0021423 -1.4578758 -0.4116858 -0.3866661 -0.3538194 -0.2584942 -0.1985314 0.2394430 0.2734611 0.3095904 0.3134761 0.3229161 0.3608005 0.3794667 0.4475593 0.4637279 0.4708445 0.4728207 0.4747868 0.5661318 0.5982706 0.6694032 0.6765721 0.7595185 0.8427149 0.8722841 0.9304918 0.9515524 0.9634507 1.0152377 1.0383471 1.0528217 1.0919226 1.0982322 1.1146920 1.1356174 1.1964791 1.2566590 1.2673184 1.2764753 1.2832162 1.3007658 1.3234741 1.3996895 1.5325017 1.5828907 1.6352437 1.6819838 1.6891936 1.7239015 1.7795308 1.8188616 1.8580136 1.9032302 1.9265117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.30000 0.82000 2652 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842808 -3.3836580 -3.3813601 -3.3807438 -3.3765004 -3.3758728 -2.0033299 -2.0032720 -2.0031979 -2.0031714 -2.0031526 -2.0030652 -2.0023404 -2.0022870 -2.0021798 -2.0021334 -1.4575213 -0.4154543 -0.3846341 -0.3542513 -0.2530357 -0.2011708 0.2380689 0.2742937 0.3055731 0.3148765 0.3226977 0.3595880 0.3830147 0.4455997 0.4625946 0.4674410 0.4692333 0.4724107 0.5632040 0.6018361 0.6617893 0.6732948 0.7647268 0.8477121 0.8749867 0.9265113 0.9424837 0.9713042 1.0114012 1.0425504 1.0549751 1.0781616 1.1074221 1.1302795 1.1415558 1.2006521 1.2535510 1.2713382 1.2802986 1.2858213 1.3084973 1.3228924 1.4161387 1.5230497 1.5560251 1.6403361 1.6865638 1.7003854 1.7358045 1.7803322 1.8307229 1.8579504 1.9042609 1.9333267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.32000 0.82000 2653 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843133 -3.3833446 -3.3816753 -3.3807160 -3.3764687 -3.3759022 -2.0033300 -2.0032749 -2.0031961 -2.0031615 -2.0031357 -2.0030407 -2.0023211 -2.0022904 -2.0021663 -2.0021282 -1.4571437 -0.4187651 -0.3825301 -0.3551964 -0.2474718 -0.2037384 0.2344735 0.2756524 0.3012846 0.3167327 0.3241083 0.3586740 0.3865990 0.4427562 0.4605936 0.4640905 0.4667256 0.4699478 0.5614880 0.6037611 0.6536767 0.6700084 0.7676761 0.8514233 0.8825006 0.9197482 0.9342672 0.9769741 1.0102260 1.0420808 1.0551806 1.0725292 1.1222885 1.1411529 1.1559044 1.2044307 1.2468198 1.2743915 1.2853191 1.2881551 1.3176847 1.3274229 1.4331338 1.5103879 1.5283463 1.6409342 1.6869925 1.7170016 1.7416368 1.7833780 1.8429698 1.8570956 1.9140718 1.9288986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.34000 0.82000 2654 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843487 -3.3830163 -3.3820087 -3.3806865 -3.3764354 -3.3759339 -2.0033267 -2.0032936 -2.0032078 -2.0031810 -2.0031183 -2.0030414 -2.0023260 -2.0022988 -2.0021699 -2.0021282 -1.4567493 -0.4215660 -0.3804221 -0.3565942 -0.2419582 -0.2061312 0.2296795 0.2745138 0.2999351 0.3189933 0.3262668 0.3578472 0.3900966 0.4389460 0.4580314 0.4609596 0.4651479 0.4673825 0.5606738 0.6040721 0.6457179 0.6662715 0.7684731 0.8524849 0.8935110 0.9135977 0.9289066 0.9765964 1.0099800 1.0370638 1.0575945 1.0801017 1.1369298 1.1500806 1.1733055 1.2073590 1.2382295 1.2763961 1.2887785 1.2916162 1.3222127 1.3407687 1.4490936 1.4953812 1.5027936 1.6392587 1.6848489 1.7299950 1.7422453 1.7912875 1.8459049 1.8634701 1.9131881 1.9282814 1.9916807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.36000 0.82000 2655 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843847 -3.3826768 -3.3823525 -3.3806561 -3.3764009 -3.3759660 -2.0033184 -2.0032999 -2.0032016 -2.0031757 -2.0030845 -2.0030230 -2.0023247 -2.0023000 -2.0021625 -2.0021182 -1.4563448 -0.4238189 -0.3783742 -0.3583879 -0.2366453 -0.2082497 0.2245542 0.2696027 0.3025441 0.3216027 0.3287778 0.3570192 0.3933799 0.4344450 0.4549921 0.4582655 0.4640992 0.4649695 0.5602258 0.6029309 0.6384706 0.6615101 0.7678144 0.8517077 0.8977919 0.9163960 0.9264809 0.9728644 1.0088228 1.0369795 1.0610814 1.0949180 1.1484209 1.1606470 1.1895180 1.2103024 1.2295324 1.2777511 1.2902617 1.2972717 1.3267358 1.3583187 1.4582660 1.4766811 1.4891443 1.6374426 1.6798598 1.7247292 1.7560957 1.7983019 1.8397990 1.8684804 1.8999848 1.9427256 1.9890557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.38000 0.82000 2656 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844217 -3.3827027 -3.3823325 -3.3806253 -3.3763661 -3.3759988 -2.0033215 -2.0033090 -2.0032028 -2.0031821 -2.0030689 -2.0030234 -2.0023255 -2.0023047 -2.0021634 -2.0021139 -1.4559368 -0.4255004 -0.3764462 -0.3605275 -0.2316820 -0.2099988 0.2196741 0.2626463 0.3071211 0.3244540 0.3314144 0.3562192 0.3962663 0.4296223 0.4514517 0.4562048 0.4618144 0.4644008 0.5594456 0.6005269 0.6323861 0.6551971 0.7666416 0.8504988 0.8922178 0.9209981 0.9317996 0.9732801 1.0077963 1.0402369 1.0675632 1.1116825 1.1566615 1.1713203 1.2027160 1.2129952 1.2207070 1.2784509 1.2912476 1.3030637 1.3327355 1.3767959 1.4461722 1.4652073 1.4942219 1.6366899 1.6713686 1.7164640 1.7701720 1.7977736 1.8355643 1.8485390 1.9086581 1.9568870 1.9875176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.40000 0.82000 2657 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844577 -3.3830531 -3.3819880 -3.3805946 -3.3763312 -3.3760311 -2.0033226 -2.0033151 -2.0031945 -2.0031759 -2.0030535 -2.0030152 -2.0023199 -2.0022992 -2.0021615 -2.0021071 -1.4555318 -0.4265968 -0.3746891 -0.3629692 -0.2272255 -0.2112771 0.2154250 0.2550818 0.3120465 0.3273389 0.3340168 0.3556113 0.3985670 0.4248085 0.4475356 0.4549739 0.4592076 0.4646851 0.5576542 0.5969834 0.6277059 0.6471532 0.7658219 0.8500199 0.8856339 0.9155891 0.9440005 0.9826602 1.0080355 1.0453623 1.0766619 1.1280745 1.1620106 1.1802281 1.2107572 1.2124350 1.2177774 1.2786807 1.2917391 1.3077597 1.3402889 1.3935186 1.4273738 1.4634844 1.5065773 1.6375065 1.6604028 1.7096824 1.7728574 1.7923639 1.8269438 1.8353363 1.9193225 1.9719371 1.9856137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.42000 0.82000 2658 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844936 -3.3833981 -3.3816494 -3.3805640 -3.3762974 -3.3760630 -2.0033301 -2.0033201 -2.0031881 -2.0031754 -2.0030265 -2.0029989 -2.0023152 -2.0022937 -2.0021653 -2.0020954 -1.4551361 -0.4271061 -0.3731427 -0.3656747 -0.2234635 -0.2119551 0.2120691 0.2475617 0.3166069 0.3298206 0.3364973 0.3554767 0.4001139 0.4202415 0.4434331 0.4547402 0.4567332 0.4652843 0.5544672 0.5922671 0.6242205 0.6377357 0.7659758 0.8506476 0.8807472 0.9086636 0.9534800 0.9983076 1.0113945 1.0519885 1.0876022 1.1426665 1.1624543 1.1865962 1.2076592 1.2155539 1.2213558 1.2789682 1.2911717 1.3100840 1.3495228 1.3979257 1.4195169 1.4746037 1.5184931 1.6371357 1.6521460 1.7036296 1.7540053 1.7862517 1.8204587 1.8358146 1.9263369 1.9785451 1.9933163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 628.500 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.44000 0.82000 2659 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845282 -3.3837331 -3.3813214 -3.3805342 -3.3762643 -3.3760940 -2.0033489 -2.0033227 -2.0031876 -2.0031685 -2.0030109 -2.0029897 -2.0023076 -2.0022811 -2.0021581 -2.0020914 -1.4547558 -0.4270367 -0.3718328 -0.3686103 -0.2206284 -0.2118592 0.2097792 0.2404037 0.3205434 0.3312885 0.3388862 0.3560865 0.4008403 0.4161004 0.4393432 0.4544808 0.4555770 0.4660514 0.5499422 0.5862097 0.6211731 0.6278242 0.7675328 0.8520630 0.8792543 0.9026080 0.9589990 1.0123805 1.0231374 1.0597331 1.0997909 1.1531142 1.1580789 1.1899385 1.2067523 1.2173929 1.2235097 1.2796886 1.2890981 1.3111638 1.3609720 1.3808895 1.4348385 1.4960348 1.5283915 1.6284846 1.6552321 1.6968910 1.7282331 1.7716135 1.8247689 1.8381258 1.9287260 1.9787866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.46000 0.82000 2660 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845615 -3.3840511 -3.3810103 -3.3805053 -3.3762327 -3.3761236 -2.0033510 -2.0033190 -2.0031847 -2.0031684 -2.0029847 -2.0029660 -2.0022953 -2.0022713 -2.0021558 -2.0020749 -1.4543966 -0.4264064 -0.3717613 -0.3707538 -0.2188492 -0.2109162 0.2086454 0.2337872 0.3237920 0.3314170 0.3411391 0.3574866 0.4008221 0.4125284 0.4354307 0.4525485 0.4573894 0.4668843 0.5444589 0.5785999 0.6172839 0.6187919 0.7709009 0.8539842 0.8814565 0.8988545 0.9608729 1.0226232 1.0427414 1.0682765 1.1124918 1.1454101 1.1646953 1.1891221 1.2071910 1.2164421 1.2255770 1.2819612 1.2864976 1.3128243 1.3595253 1.3767643 1.4557946 1.5223285 1.5364268 1.6177024 1.6638240 1.6878570 1.7039781 1.7563922 1.8248042 1.8466399 1.9241362 1.9816107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.48000 0.82000 2661 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845924 -3.3843492 -3.3807205 -3.3804795 -3.3762033 -3.3761513 -2.0033745 -2.0033197 -2.0031827 -2.0031682 -2.0029856 -2.0029590 -2.0022958 -2.0022934 -2.0021564 -2.0020733 -1.4540637 -0.4252436 -0.3750682 -0.3699317 -0.2178641 -0.2094361 0.2086760 0.2278217 0.3263131 0.3304336 0.3430448 0.3594450 0.4002484 0.4096350 0.4318073 0.4510122 0.4599261 0.4677058 0.5384941 0.5694440 0.6101075 0.6131968 0.7764064 0.8566264 0.8846859 0.8999241 0.9604645 1.0324543 1.0628743 1.0772548 1.1244980 1.1339201 1.1687702 1.1855695 1.2075026 1.2141465 1.2266907 1.2848073 1.2859098 1.3155497 1.3403531 1.3929524 1.4781681 1.5392854 1.5529020 1.6089371 1.6633694 1.6823501 1.6885673 1.7436946 1.8220710 1.8572489 1.9130392 1.9831287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 799.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.50000 0.82000 2662 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846215 -3.3846207 -3.3804566 -3.3804556 -3.3761768 -3.3761767 -2.0033910 -2.0033236 -2.0031846 -2.0031683 -2.0029479 -2.0029341 -2.0022982 -2.0022818 -2.0021437 -2.0020718 -1.4537619 -0.4235847 -0.3785301 -0.3693200 -0.2172530 -0.2078755 0.2097924 0.2225780 0.3279999 0.3287994 0.3444813 0.3615988 0.3993703 0.4074959 0.4285373 0.4499719 0.4628465 0.4684885 0.5324949 0.5592139 0.6035432 0.6072292 0.7840554 0.8601069 0.8862039 0.9078079 0.9590943 1.0401312 1.0803957 1.0866137 1.1239424 1.1335397 1.1651318 1.1871754 1.2075543 1.2122216 1.2250535 1.2850882 1.2915280 1.3177067 1.3253964 1.4098608 1.4988623 1.5432243 1.5758236 1.6063617 1.6484774 1.6741075 1.6963392 1.7353987 1.8192352 1.8674096 1.8986317 1.9756403 1.9902585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.52000 0.82000 2663 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848627 -3.3846459 -3.3804342 -3.3802217 -3.3761988 -3.3761519 -2.0033828 -2.0033226 -2.0031723 -2.0031597 -2.0029573 -2.0029309 -2.0023083 -2.0022935 -2.0021517 -2.0020669 -1.4534953 -0.4214766 -0.3821145 -0.3688940 -0.2167870 -0.2064867 0.2118149 0.2181100 0.3267427 0.3288869 0.3455241 0.3636234 0.3984095 0.4061433 0.4256349 0.4495443 0.4656203 0.4693629 0.5268291 0.5487184 0.5976465 0.6010315 0.7933182 0.8641612 0.8880609 0.9197137 0.9576715 1.0428706 1.0897000 1.0949777 1.1210582 1.1365679 1.1629968 1.1917715 1.2073190 1.2099726 1.2210082 1.2869669 1.2954432 1.3090761 1.3291495 1.4248326 1.5137124 1.5450341 1.5815645 1.6164101 1.6418997 1.6671665 1.7075907 1.7340478 1.8170194 1.8748354 1.8840254 1.9595647 1.9757021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.54000 0.82000 2664 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850697 -3.3846676 -3.3804156 -3.3800210 -3.3762179 -3.3761308 -2.0033652 -2.0033164 -2.0031689 -2.0031528 -2.0029541 -2.0029337 -2.0023165 -2.0022995 -2.0021527 -2.0020618 -1.4532676 -0.4189752 -0.3857885 -0.3686176 -0.2163992 -0.2053464 0.2138921 0.2150206 0.3246948 0.3287801 0.3463399 0.3653079 0.3975079 0.4055292 0.4230844 0.4498310 0.4672297 0.4709193 0.5217486 0.5388109 0.5909946 0.5963913 0.8031640 0.8687022 0.8916857 0.9329028 0.9570354 1.0387123 1.0868110 1.1015807 1.1247376 1.1411699 1.1645746 1.1959480 1.2064054 1.2075395 1.2160919 1.2848525 1.2920083 1.3131255 1.3391494 1.4349181 1.5191284 1.5456085 1.5774558 1.6233429 1.6468024 1.6737877 1.7154961 1.7418568 1.8157934 1.8683184 1.8807108 1.9408130 1.9611976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 1233.067 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.30000 0.56000 0.82000 2665 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852405 -3.3846855 -3.3804011 -3.3798563 -3.3762340 -3.3761145 -2.0033951 -2.0033238 -2.0031746 -2.0031611 -2.0029628 -2.0029350 -2.0023311 -2.0022989 -2.0021569 -2.0020652 -1.4530818 -0.4161502 -0.3895091 -0.3684531 -0.2160851 -0.2044583 0.2113411 0.2176352 0.3227663 0.3279297 0.3470444 0.3665601 0.3967454 0.4055206 0.4208684 0.4509196 0.4672998 0.4731072 0.5173720 0.5302907 0.5841051 0.5932867 0.8122094 0.8743086 0.8966873 0.9443286 0.9589647 1.0288683 1.0776022 1.1073467 1.1275481 1.1505428 1.1657936 1.1979211 1.2036072 1.2072964 1.2121236 1.2744624 1.2938400 1.3229359 1.3525103 1.4376071 1.5157017 1.5447391 1.5734892 1.6257361 1.6563432 1.6874729 1.7276448 1.7542117 1.8151859 1.8569597 1.8784309 1.9248436 1.9479146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.58000 0.82000 2666 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853704 -3.3846988 -3.3803902 -3.3797302 -3.3762458 -3.3761017 -2.0033861 -2.0033297 -2.0031721 -2.0031592 -2.0029617 -2.0029270 -2.0023719 -2.0022937 -2.0021707 -2.0020654 -1.4529403 -0.4130967 -0.3932068 -0.3683648 -0.2158517 -0.2038060 0.2091733 0.2205000 0.3211149 0.3267127 0.3476434 0.3673900 0.3961605 0.4059159 0.4190157 0.4528306 0.4663468 0.4750464 0.5136914 0.5238826 0.5781027 0.5911504 0.8191961 0.8815376 0.9017677 0.9498076 0.9660985 1.0167381 1.0682549 1.1115525 1.1278115 1.1558375 1.1709591 1.1988522 1.2006677 1.2079078 1.2112536 1.2649169 1.2959903 1.3336711 1.3682687 1.4330579 1.5062220 1.5432255 1.5722366 1.6264131 1.6720064 1.6939384 1.7487703 1.7666209 1.8139255 1.8487770 1.8706477 1.9141117 1.9373013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.60000 0.82000 2667 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847081 -3.3803825 -3.3796453 -3.3762540 -3.3760932 -2.0033847 -2.0033215 -2.0031744 -2.0031568 -2.0029738 -2.0029340 -2.0023872 -2.0022883 -2.0021783 -2.0020738 -1.4528450 -0.4099940 -0.3967252 -0.3683235 -0.2157004 -0.2033760 0.2077329 0.2227840 0.3198835 0.3255791 0.3480862 0.3678743 0.3957653 0.4064385 0.4176211 0.4554352 0.4645071 0.4763504 0.5108100 0.5199476 0.5736802 0.5897798 0.8235956 0.8896100 0.9054202 0.9517904 0.9737949 1.0057995 1.0620587 1.1129136 1.1244539 1.1602252 1.1780512 1.1936786 1.2033328 1.2072377 1.2122712 1.2572980 1.2974465 1.3442678 1.3838263 1.4246744 1.4941127 1.5419901 1.5729014 1.6273115 1.6879953 1.6959636 1.7701471 1.7777645 1.8097050 1.8415256 1.8648379 1.9072951 1.9288930 1.9871473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.62000 0.82000 2668 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855034 -3.3847132 -3.3803788 -3.3796017 -3.3762578 -3.3760888 -2.0033772 -2.0033287 -2.0031698 -2.0031553 -2.0029758 -2.0029403 -2.0023922 -2.0022798 -2.0021797 -2.0020725 -1.4527970 -0.4074352 -0.3994874 -0.3683083 -0.2156271 -0.2031620 0.2070167 0.2240553 0.3192147 0.3249097 0.3483213 0.3680945 0.3955652 0.4068078 0.4168463 0.4583638 0.4620084 0.4769842 0.5091735 0.5181956 0.5713326 0.5891100 0.8256266 0.8957768 0.9067265 0.9527804 0.9776504 0.9993738 1.0597863 1.1108958 1.1227833 1.1645647 1.1831812 1.1884855 1.2048487 1.2085086 1.2120206 1.2528899 1.2981837 1.3515952 1.3945639 1.4178660 1.4848561 1.5413382 1.5737843 1.6280941 1.6957126 1.6992321 1.7826771 1.7881725 1.8023025 1.8356946 1.8659158 1.9025344 1.9235546 1.9774659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.86000 0.10000 0.84000 2669 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850545 -3.3842501 -3.3807458 -3.3799500 -3.3766547 -3.3757265 -2.0032305 -2.0032187 -2.0031660 -2.0031609 -2.0031410 -2.0030557 -2.0022995 -2.0022866 -2.0021543 -2.0021363 -1.4594592 -0.3964654 -0.3799044 -0.3637395 -0.2849413 -0.1851980 0.2195308 0.2874503 0.3066192 0.3161294 0.3405650 0.3615143 0.3793320 0.4561106 0.4594639 0.4872820 0.4899857 0.4981009 0.5588059 0.6116273 0.6579991 0.7000021 0.7477420 0.8341570 0.8683558 0.9129589 0.9400657 0.9522934 0.9775933 1.0266250 1.0751715 1.0893110 1.1217039 1.1402007 1.1697279 1.1891591 1.1967649 1.2260709 1.2750058 1.2797900 1.2987455 1.3291553 1.4154021 1.4872209 1.5441198 1.6097025 1.6466751 1.6967484 1.7005997 1.7099849 1.7813833 1.8722076 1.9388113 1.9594409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1237.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.88000 0.12000 0.84000 2670 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850771 -3.3842484 -3.3807487 -3.3799288 -3.3766572 -3.3757249 -2.0032463 -2.0032296 -2.0031863 -2.0031688 -2.0031483 -2.0030729 -2.0023145 -2.0022941 -2.0021567 -2.0021414 -1.4594878 -0.3966205 -0.3783062 -0.3649437 -0.2854311 -0.1849360 0.2189761 0.2876674 0.3064781 0.3164784 0.3407129 0.3610878 0.3800538 0.4565290 0.4591366 0.4875917 0.4904128 0.4987906 0.5573768 0.6146966 0.6544883 0.7006519 0.7492993 0.8321975 0.8698608 0.9150998 0.9372631 0.9480008 0.9780482 1.0260576 1.0842102 1.0856280 1.1206794 1.1369649 1.1832918 1.1851166 1.1900157 1.2246973 1.2758204 1.2781572 1.2986774 1.3281985 1.4239585 1.4811807 1.5385795 1.6087088 1.6446780 1.6973908 1.7010844 1.7068165 1.7835201 1.8718087 1.9426639 1.9586196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.24000 0.84000 2671 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843527 -3.3843074 -3.3807044 -3.3806597 -3.3765817 -3.3757969 -2.0033097 -2.0032441 -2.0031956 -2.0031760 -2.0031707 -2.0030925 -2.0023480 -2.0023044 -2.0021885 -2.0021502 -1.4585104 -0.4031782 -0.3901316 -0.3544142 -0.2689927 -0.1933163 0.2350461 0.2775160 0.3107315 0.3120683 0.3296210 0.3647294 0.3728057 0.4504036 0.4634284 0.4772859 0.4798272 0.4811507 0.5751661 0.5875100 0.6805992 0.6847097 0.7455213 0.8397874 0.8714006 0.9227280 0.9580801 0.9697932 1.0201336 1.0232516 1.0482624 1.0802043 1.0944932 1.1202607 1.1424767 1.1862789 1.2427001 1.2575122 1.2779354 1.2813049 1.2944705 1.3301869 1.3717681 1.5426104 1.6213616 1.6217391 1.6640738 1.6801484 1.7055765 1.7678980 1.7893718 1.8693553 1.9073185 1.9138616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 879.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.750 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.26000 0.84000 2672 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843594 -3.3840750 -3.3809389 -3.3806577 -3.3765561 -3.3758207 -2.0033261 -2.0032592 -2.0031954 -2.0031696 -2.0031623 -2.0030889 -2.0023485 -2.0023070 -2.0021900 -2.0021487 -1.4581831 -0.4074882 -0.3883239 -0.3542773 -0.2637594 -0.1958427 0.2379506 0.2751399 0.3107911 0.3129181 0.3246548 0.3630845 0.3760678 0.4490528 0.4635918 0.4740991 0.4761264 0.4778720 0.5701146 0.5925373 0.6740364 0.6811206 0.7537373 0.8427953 0.8714154 0.9267237 0.9575606 0.9659954 1.0184406 1.0359974 1.0418532 1.0866752 1.0975111 1.1111500 1.1402825 1.1912540 1.2525842 1.2624936 1.2771558 1.2809958 1.2968108 1.3266173 1.3843780 1.5394031 1.6002448 1.6329693 1.6756084 1.6879301 1.7140982 1.7748160 1.8034009 1.8621951 1.8979923 1.9218903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.28000 0.84000 2673 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843881 -3.3837949 -3.3812199 -3.3806340 -3.3765278 -3.3758471 -2.0033264 -2.0032663 -2.0031943 -2.0031707 -2.0031590 -2.0030773 -2.0023433 -2.0022833 -2.0021849 -2.0021337 -1.4578216 -0.4114923 -0.3863070 -0.3547242 -0.2581813 -0.1984599 0.2386487 0.2745941 0.3082486 0.3142231 0.3217869 0.3620341 0.3794931 0.4472779 0.4630428 0.4707558 0.4722390 0.4751874 0.5663204 0.5962425 0.6660719 0.6774882 0.7613261 0.8484046 0.8722123 0.9244715 0.9497538 0.9716261 1.0151070 1.0397786 1.0452038 1.0834397 1.0959358 1.1241240 1.1435664 1.1958021 1.2571062 1.2674509 1.2757323 1.2840412 1.3020132 1.3253778 1.3992125 1.5306512 1.5733473 1.6411428 1.6856108 1.6988938 1.7286949 1.7757841 1.8171544 1.8610231 1.8916584 1.9270041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.30000 0.84000 2674 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844196 -3.3834910 -3.3815260 -3.3806076 -3.3764971 -3.3758755 -2.0033270 -2.0032728 -2.0031945 -2.0031621 -2.0031475 -2.0030619 -2.0023231 -2.0022875 -2.0021710 -2.0021308 -1.4574320 -0.4150898 -0.3841693 -0.3556879 -0.2524188 -0.2010677 0.2365753 0.2760502 0.3027697 0.3159660 0.3222450 0.3612494 0.3829926 0.4447650 0.4615835 0.4673768 0.4691490 0.4725609 0.5637654 0.5984672 0.6576037 0.6738630 0.7668664 0.8543032 0.8761671 0.9183705 0.9410027 0.9778206 1.0117073 1.0382846 1.0507111 1.0739526 1.1095344 1.1407595 1.1508745 1.1998883 1.2534730 1.2728044 1.2791720 1.2864673 1.3104567 1.3264140 1.4151519 1.5180330 1.5450452 1.6445441 1.6905674 1.7149614 1.7409845 1.7754002 1.8306964 1.8612596 1.8951508 1.9250017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.32000 0.84000 2675 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844541 -3.3831704 -3.3818515 -3.3805786 -3.3764649 -3.3759066 -2.0033293 -2.0032883 -2.0032098 -2.0031822 -2.0031294 -2.0030391 -2.0023264 -2.0022935 -2.0021763 -2.0021329 -1.4570210 -0.4182160 -0.3819824 -0.3571018 -0.2466255 -0.2035669 0.2324412 0.2772183 0.2980277 0.3181414 0.3242830 0.3604838 0.3864734 0.4413310 0.4592976 0.4641253 0.4669298 0.4700132 0.5622622 0.5991950 0.6492645 0.6699737 0.7699382 0.8567062 0.8857540 0.9109462 0.9349578 0.9785410 1.0088162 1.0332712 1.0557022 1.0781488 1.1259237 1.1504631 1.1660653 1.2032849 1.2462893 1.2763554 1.2846383 1.2886126 1.3196379 1.3313355 1.4314591 1.5028238 1.5170667 1.6447684 1.6920693 1.7326086 1.7389847 1.7845964 1.8435157 1.8603179 1.9063053 1.9185872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.34000 0.84000 2676 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844899 -3.3828355 -3.3821911 -3.3805490 -3.3764303 -3.3759380 -2.0033258 -2.0032980 -2.0032008 -2.0031763 -2.0031155 -2.0030366 -2.0023251 -2.0022996 -2.0021695 -2.0021274 -1.4565954 -0.4208260 -0.3798123 -0.3589043 -0.2409468 -0.2058639 0.2273460 0.2741693 0.2980883 0.3206952 0.3269427 0.3596169 0.3898258 0.4371077 0.4563889 0.4611600 0.4650497 0.4678895 0.5614008 0.5985375 0.6415823 0.6653421 0.7708973 0.8554797 0.8975697 0.9057031 0.9317335 0.9742031 1.0055902 1.0317287 1.0611521 1.0920110 1.1420373 1.1574782 1.1832092 1.2063655 1.2380280 1.2788791 1.2885275 1.2932554 1.3261084 1.3438383 1.4468334 1.4859875 1.4916343 1.6438611 1.6907656 1.7260449 1.7515171 1.7980846 1.8456506 1.8686326 1.9024189 1.9247323 1.9893114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 632.044 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.36000 0.84000 2677 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845268 -3.3825386 -3.3824934 -3.3805182 -3.3763955 -3.3759706 -2.0033175 -2.0033036 -2.0032032 -2.0031821 -2.0030747 -2.0030195 -2.0023272 -2.0023001 -2.0021619 -2.0021156 -1.4561623 -0.4228881 -0.3777220 -0.3610407 -0.2355185 -0.2078740 0.2221052 0.2673218 0.3022071 0.3235333 0.3298721 0.3586385 0.3929013 0.4324147 0.4529242 0.4586859 0.4627474 0.4667890 0.5605583 0.5966639 0.6349894 0.6594043 0.7705663 0.8528129 0.8948876 0.9153072 0.9300092 0.9713151 1.0029815 1.0349914 1.0681427 1.1094276 1.1558350 1.1646286 1.1981029 1.2097006 1.2293210 1.2805905 1.2900710 1.3001266 1.3320099 1.3607275 1.4540355 1.4686690 1.4774847 1.6431450 1.6845513 1.7153401 1.7673369 1.8058263 1.8424787 1.8678947 1.8987475 1.9387268 1.9849184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.38000 0.84000 2678 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845632 -3.3828901 -3.3821479 -3.3804871 -3.3763605 -3.3760025 -2.0033166 -2.0033047 -2.0031859 -2.0031742 -2.0030631 -2.0030169 -2.0023087 -2.0022974 -2.0021545 -2.0021061 -1.4557286 -0.4243846 -0.3757682 -0.3634636 -0.2304688 -0.2095244 0.2172476 0.2592538 0.3075283 0.3265247 0.3328607 0.3576735 0.3955334 0.4275827 0.4490075 0.4568773 0.4600555 0.4665839 0.5590389 0.5937378 0.6297726 0.6517639 0.7699035 0.8505464 0.8889803 0.9158645 0.9374655 0.9752503 1.0029708 1.0412677 1.0766093 1.1273178 1.1649638 1.1731018 1.2086427 1.2137441 1.2205723 1.2816923 1.2910733 1.3068581 1.3392456 1.3787845 1.4379009 1.4595299 1.4850580 1.6433459 1.6724220 1.7096090 1.7788943 1.8025925 1.8429716 1.8464542 1.9117401 1.9533546 1.9823737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 870.785 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.40000 0.84000 2679 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845999 -3.3832388 -3.3818063 -3.3804567 -3.3763258 -3.3760349 -2.0033235 -2.0033089 -2.0031860 -2.0031751 -2.0030435 -2.0030118 -2.0023096 -2.0022946 -2.0021526 -2.0021009 -1.4553011 -0.4253074 -0.3739987 -0.3661313 -0.2259212 -0.2107493 0.2131230 0.2510744 0.3127763 0.3293893 0.3357210 0.3569902 0.3975372 0.4228712 0.4448147 0.4559177 0.4573104 0.4668584 0.5563072 0.5898286 0.6258499 0.6424481 0.7697415 0.8496557 0.8841933 0.9083051 0.9480799 0.9850738 1.0080591 1.0494373 1.0863426 1.1437750 1.1688059 1.1814772 1.2114670 1.2143299 1.2200570 1.2825019 1.2912702 1.3113950 1.3479310 1.3940387 1.4198387 1.4606950 1.4977098 1.6436191 1.6592309 1.7067263 1.7763876 1.7953882 1.8272118 1.8461570 1.9237904 1.9667271 1.9812860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2059.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.42000 0.84000 2680 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846351 -3.3835794 -3.3814719 -3.3804265 -3.3762915 -3.3760665 -2.0033268 -2.0033048 -2.0031758 -2.0031652 -2.0030005 -2.0029808 -2.0022946 -2.0022784 -2.0021404 -2.0020807 -1.4548866 -0.4256591 -0.3724498 -0.3690066 -0.2220075 -0.2114767 0.2099691 0.2432120 0.3174749 0.3316305 0.3383394 0.3569903 0.3987970 0.4184841 0.4405529 0.4546863 0.4559424 0.4674047 0.5522242 0.5848825 0.6226375 0.6320358 0.7707018 0.8503758 0.8815112 0.9011613 0.9533727 0.9982972 1.0197707 1.0588996 1.0972645 1.1571275 1.1679948 1.1877217 1.2076179 1.2164672 1.2239915 1.2837084 1.2901097 1.3133836 1.3587843 1.3883280 1.4231189 1.4748356 1.5094530 1.6363084 1.6563813 1.7042381 1.7561814 1.7826273 1.8276212 1.8454699 1.9317678 1.9692182 1.9930221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.44000 0.84000 2681 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846695 -3.3839073 -3.3811523 -3.3803981 -3.3762595 -3.3760969 -2.0033532 -2.0033203 -2.0031789 -2.0031665 -2.0029904 -2.0029830 -2.0022964 -2.0022850 -2.0021564 -2.0020804 -1.4544913 -0.4254535 -0.3720860 -0.3711155 -0.2188992 -0.2115957 0.2079329 0.2358769 0.3214485 0.3326486 0.3407259 0.3579646 0.3992880 0.4145709 0.4364043 0.4523025 0.4569532 0.4680636 0.5470112 0.5786675 0.6191142 0.6215861 0.7732879 0.8525642 0.8811536 0.8966717 0.9540805 1.0125335 1.0364992 1.0690081 1.1088371 1.1578098 1.1702785 1.1904411 1.2063457 1.2166515 1.2254413 1.2853480 1.2875344 1.3145899 1.3671720 1.3737404 1.4419721 1.4979503 1.5193996 1.6235561 1.6626191 1.7006135 1.7299351 1.7662652 1.8334802 1.8452991 1.9306513 1.9729015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.46000 0.84000 2682 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842161 -3.3808511 -3.3803708 -3.3762289 -3.3761255 -2.0033597 -2.0033196 -2.0031768 -2.0031661 -2.0029831 -2.0029612 -2.0022951 -2.0022875 -2.0021535 -2.0020700 -1.4541211 -0.4247127 -0.3752811 -0.3700605 -0.2167869 -0.2109693 0.2070779 0.2291950 0.3246261 0.3322826 0.3428678 0.3598680 0.3991357 0.4112714 0.4325190 0.4502652 0.4588500 0.4687525 0.5410966 0.5709193 0.6117023 0.6149670 0.7779340 0.8558946 0.8818079 0.8968796 0.9526759 1.0259929 1.0557316 1.0793086 1.1205769 1.1474336 1.1756141 1.1894888 1.2068224 1.2147514 1.2264174 1.2854298 1.2887525 1.3169418 1.3480089 1.3886332 1.4639043 1.5228562 1.5301734 1.6121052 1.6719037 1.6937516 1.7052136 1.7514558 1.8317069 1.8529312 1.9200782 1.9807634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.48000 0.84000 2683 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847317 -3.3845023 -3.3805742 -3.3803461 -3.3762008 -3.3761520 -2.0033869 -2.0033226 -2.0031762 -2.0031642 -2.0029585 -2.0029376 -2.0023046 -2.0022896 -2.0021466 -2.0020700 -1.4537813 -0.4234690 -0.3786152 -0.3692262 -0.2155939 -0.2097193 0.2073800 0.2232442 0.3268839 0.3309548 0.3446410 0.3623058 0.3985454 0.4086853 0.4289822 0.4486818 0.4613770 0.4693962 0.5349058 0.5616258 0.6038253 0.6091645 0.7847803 0.8597887 0.8825648 0.9027709 0.9507079 1.0371903 1.0753616 1.0893366 1.1303658 1.1358280 1.1731603 1.1903319 1.2074764 1.2124723 1.2254526 1.2851387 1.2937734 1.3202627 1.3306373 1.4055327 1.4858728 1.5311386 1.5570034 1.6037046 1.6719554 1.6853605 1.6930855 1.7404191 1.8271992 1.8629167 1.9051727 1.9834477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.50000 0.84000 2684 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847590 -3.3847586 -3.3803244 -3.3803236 -3.3761761 -3.3761750 -2.0033949 -2.0033266 -2.0031752 -2.0031634 -2.0029435 -2.0029305 -2.0023051 -2.0022872 -2.0021442 -2.0020675 -1.4534768 -0.4217627 -0.3820531 -0.3686020 -0.2149003 -0.2082957 0.2087201 0.2180836 0.3276902 0.3295717 0.3460262 0.3648178 0.3977543 0.4069102 0.4258308 0.4476967 0.4642244 0.4699485 0.5287993 0.5513079 0.5976300 0.6023928 0.7934162 0.8636356 0.8848570 0.9126350 0.9490778 1.0443315 1.0923039 1.0987160 1.1251980 1.1355654 1.1683531 1.1936776 1.2078690 1.2105613 1.2223230 1.2864922 1.2975469 1.3141186 1.3300302 1.4216114 1.5046600 1.5350747 1.5812246 1.6034220 1.6540397 1.6801575 1.6992040 1.7354115 1.8230025 1.8710330 1.8898843 1.9748341 1.9882795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.52000 0.84000 2685 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849843 -3.3847823 -3.3803044 -3.3801061 -3.3761965 -3.3761528 -2.0033868 -2.0033267 -2.0031728 -2.0031622 -2.0029578 -2.0029336 -2.0023349 -2.0023227 -2.0021615 -2.0020734 -1.4532120 -0.4196433 -0.3855686 -0.3681575 -0.2144102 -0.2070126 0.2108191 0.2138071 0.3262348 0.3292336 0.3471413 0.3670419 0.3969368 0.4059631 0.4230582 0.4474505 0.4668998 0.4705135 0.5230541 0.5408421 0.5924050 0.5956466 0.8028406 0.8676401 0.8892727 0.9244766 0.9486612 1.0450444 1.0973736 1.1070274 1.1243347 1.1350146 1.1685350 1.1962747 1.2074384 1.2089482 1.2178726 1.2873075 1.2919397 1.3151823 1.3395239 1.4344029 1.5163836 1.5375826 1.5849808 1.6216687 1.6432806 1.6738763 1.7086058 1.7381449 1.8197058 1.8687309 1.8831538 1.9586600 1.9745511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.54000 0.84000 2686 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848023 -3.3802876 -3.3799230 -3.3762139 -3.3761337 -2.0033627 -2.0033330 -2.0031716 -2.0031576 -2.0029542 -2.0029356 -2.0023528 -2.0023083 -2.0021640 -2.0020659 -1.4529903 -0.4171694 -0.3891297 -0.3678579 -0.2140285 -0.2059660 0.2099942 0.2138019 0.3242522 0.3285455 0.3481185 0.3687703 0.3962077 0.4057772 0.4206582 0.4480928 0.4682601 0.4718212 0.5178193 0.5311733 0.5864167 0.5910233 0.8116049 0.8730730 0.8948473 0.9355402 0.9513916 1.0384127 1.0887450 1.1139098 1.1280114 1.1419541 1.1694055 1.1978358 1.2050189 1.2093666 1.2142954 1.2774778 1.2930731 1.3245579 1.3528326 1.4415103 1.5195554 1.5380323 1.5822268 1.6292315 1.6516716 1.6761111 1.7176986 1.7481234 1.8174143 1.8572792 1.8842236 1.9410290 1.9607059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.56000 0.84000 2687 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853241 -3.3848177 -3.3802746 -3.3797769 -3.3762278 -3.3761191 -2.0033847 -2.0033271 -2.0031718 -2.0031607 -2.0029573 -2.0029300 -2.0023545 -2.0023035 -2.0021660 -2.0020672 -1.4528147 -0.4144144 -0.3926922 -0.3676684 -0.2137393 -0.2051658 0.2073070 0.2166053 0.3224438 0.3273010 0.3489844 0.3699469 0.3956163 0.4061575 0.4186209 0.4497359 0.4677926 0.4739175 0.5131194 0.5232254 0.5802815 0.5883051 0.8183629 0.8809424 0.9002041 0.9418536 0.9602124 1.0267026 1.0765914 1.1183021 1.1295428 1.1524414 1.1706241 1.1995882 1.2017796 1.2098521 1.2123979 1.2669110 1.2955071 1.3355591 1.3691331 1.4415435 1.5159263 1.5352207 1.5801241 1.6286795 1.6661934 1.6848492 1.7329489 1.7608894 1.8154804 1.8475778 1.8809269 1.9262425 1.9473954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1209.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.34000 0.58000 0.84000 2688 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854333 -3.3848293 -3.3802650 -3.3796723 -3.3762382 -3.3761082 -2.0033908 -2.0033205 -2.0031768 -2.0031571 -2.0029582 -2.0029251 -2.0023849 -2.0022995 -2.0021721 -2.0020686 -1.4526876 -0.4114879 -0.3961737 -0.3675578 -0.2135407 -0.2046008 0.2053675 0.2191384 0.3210117 0.3259086 0.3496813 0.3706436 0.3951866 0.4068032 0.4169981 0.4523762 0.4660814 0.4757601 0.5090614 0.5177073 0.5753338 0.5865657 0.8226433 0.8906879 0.9042441 0.9451076 0.9715228 1.0137750 1.0653358 1.1182482 1.1305971 1.1592823 1.1765736 1.1972887 1.2016554 1.2087638 1.2127282 1.2580769 1.2973574 1.3467316 1.3866154 1.4359249 1.5065572 1.5319301 1.5798150 1.6286417 1.6804648 1.6900426 1.7549681 1.7734707 1.8126511 1.8410236 1.8734989 1.9154041 1.9344039 1.9904285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.60000 0.84000 2689 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855003 -3.3848365 -3.3802590 -3.3796080 -3.3762442 -3.3761019 -2.0033874 -2.0033272 -2.0031763 -2.0031562 -2.0029623 -2.0029395 -2.0023916 -2.0022855 -2.0021757 -2.0020731 -1.4526107 -0.4086524 -0.3993327 -0.3675017 -0.2134268 -0.2042636 0.2042066 0.2209009 0.3200859 0.3248389 0.3501336 0.3709947 0.3949251 0.4073909 0.4159046 0.4558185 0.4632841 0.4769325 0.5062073 0.5146529 0.5721545 0.5855716 0.8248422 0.8998585 0.9062747 0.9472505 0.9800013 1.0037854 1.0573345 1.1145003 1.1318756 1.1650993 1.1828345 1.1932998 1.2035223 1.2074647 1.2128596 1.2519500 1.2984929 1.3563235 1.4018241 1.4287453 1.4952972 1.5299605 1.5804676 1.6291460 1.6912476 1.6926298 1.7759272 1.7839728 1.8076644 1.8366445 1.8680720 1.9080249 1.9218497 1.9809836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.38000 0.62000 0.84000 2690 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855229 -3.3848388 -3.3802568 -3.3795857 -3.3762458 -3.3760998 -2.0033805 -2.0033217 -2.0031716 -2.0031563 -2.0029619 -2.0029388 -2.0023889 -2.0022748 -2.0021743 -2.0020698 -1.4525850 -0.4070764 -0.4010148 -0.3674847 -0.2133902 -0.2041512 0.2038210 0.2215333 0.3197644 0.3244403 0.3502908 0.3711013 0.3948400 0.4076329 0.4155079 0.4593344 0.4599949 0.4773369 0.5051922 0.5136917 0.5710604 0.5852485 0.8255049 0.9048958 0.9057545 0.9480134 0.9827833 1.0003144 1.0544079 1.1124323 1.1325156 1.1680217 1.1847046 1.1921487 1.2043720 1.2070363 1.2125535 1.2497259 1.2989814 1.3603677 1.4083829 1.4254218 1.4898117 1.5293347 1.5808547 1.6294207 1.6920441 1.6968443 1.7847834 1.7907601 1.8024505 1.8347890 1.8670000 1.9048869 1.9161009 1.9783038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1557.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.88000 0.10000 0.86000 2691 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850586 -3.3843622 -3.3806313 -3.3799438 -3.3766683 -3.3757144 -2.0032366 -2.0032171 -2.0031828 -2.0031535 -2.0031457 -2.0030603 -2.0022909 -2.0022858 -2.0021546 -2.0021374 -1.4596809 -0.3972634 -0.3766240 -0.3635287 -0.2890001 -0.1837801 0.2160016 0.2905126 0.3053387 0.3157423 0.3458333 0.3599023 0.3799439 0.4567366 0.4586678 0.4888745 0.4929092 0.5011976 0.5565552 0.6149782 0.6610051 0.7040214 0.7455003 0.8325070 0.8673710 0.9092882 0.9366243 0.9429954 0.9783055 1.0287146 1.0779343 1.0871118 1.1257489 1.1409844 1.1773419 1.1860336 1.1909310 1.2204852 1.2723845 1.2753362 1.3004825 1.3294551 1.4189197 1.4876611 1.5430859 1.6064345 1.6342554 1.6796309 1.6926968 1.6995803 1.7872735 1.8861614 1.9527544 1.9609899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.833 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.22000 0.86000 2692 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844522 -3.3844128 -3.3805961 -3.3805573 -3.3766049 -3.3757753 -2.0033049 -2.0032376 -2.0031930 -2.0031761 -2.0031757 -2.0030950 -2.0023454 -2.0023011 -2.0021868 -2.0021513 -1.4588166 -0.3987758 -0.3915420 -0.3548604 -0.2742951 -0.1907923 0.2308580 0.2812436 0.3094499 0.3116917 0.3350528 0.3666891 0.3697938 0.4517915 0.4625486 0.4802525 0.4829183 0.4850715 0.5807300 0.5819267 0.6857823 0.6893672 0.7375227 0.8411043 0.8698106 0.9165087 0.9597330 0.9750036 1.0060747 1.0214922 1.0585385 1.0681716 1.0945159 1.1281416 1.1489492 1.1806739 1.2329771 1.2506422 1.2752147 1.2847800 1.2938223 1.3347427 1.3612841 1.5461311 1.6154562 1.6319630 1.6527014 1.6723792 1.7008191 1.7563852 1.7744874 1.8808070 1.9097707 1.9213035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.017 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.24000 0.86000 2693 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844599 -3.3841933 -3.3808176 -3.3805537 -3.3765809 -3.3757976 -2.0033080 -2.0032443 -2.0031943 -2.0031743 -2.0031671 -2.0030915 -2.0023358 -2.0022998 -2.0021832 -2.0021487 -1.4584922 -0.4031154 -0.3899251 -0.3547377 -0.2690656 -0.1932038 0.2348590 0.2779149 0.3104462 0.3124639 0.3287222 0.3652467 0.3728414 0.4505264 0.4630333 0.4772259 0.4791773 0.4815448 0.5750216 0.5868663 0.6788547 0.6857947 0.7465596 0.8433449 0.8704166 0.9219742 0.9603571 0.9703105 1.0200429 1.0215720 1.0473389 1.0758836 1.0975926 1.1150637 1.1462089 1.1859312 1.2441522 1.2568185 1.2782413 1.2816655 1.2942864 1.3303764 1.3715742 1.5446803 1.6110329 1.6305269 1.6687225 1.6829143 1.7059192 1.7678149 1.7871336 1.8693410 1.8965228 1.9257883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1074.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.26000 0.86000 2694 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844876 -3.3839265 -3.3810859 -3.3805313 -3.3765537 -3.3758225 -2.0033199 -2.0032593 -2.0031920 -2.0031670 -2.0031550 -2.0030875 -2.0023360 -2.0022900 -2.0021825 -2.0021416 -1.4581285 -0.4073027 -0.3879671 -0.3552080 -0.2634183 -0.1957578 0.2374459 0.2757574 0.3102536 0.3137694 0.3227053 0.3643887 0.3761200 0.4489248 0.4629659 0.4739739 0.4751024 0.4785406 0.5704550 0.5906426 0.6704355 0.6819173 0.7560124 0.8484538 0.8708221 0.9220469 0.9551461 0.9724095 1.0175242 1.0330303 1.0419622 1.0829822 1.0918468 1.1179534 1.1484621 1.1906169 1.2538357 1.2614925 1.2766873 1.2820042 1.2980435 1.3284478 1.3842762 1.5371135 1.5867064 1.6401067 1.6821979 1.6965375 1.7192089 1.7725591 1.8018275 1.8641697 1.8836940 1.9277249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1243.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.28000 0.86000 2695 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845186 -3.3836339 -3.3813811 -3.3805055 -3.3765237 -3.3758502 -2.0033196 -2.0032664 -2.0031970 -2.0031627 -2.0031530 -2.0030771 -2.0023313 -2.0022797 -2.0021835 -2.0021290 -1.4577318 -0.4111496 -0.3858308 -0.3561992 -0.2575158 -0.1983566 0.2374177 0.2759144 0.3059949 0.3153591 0.3207411 0.3637685 0.3795160 0.4467186 0.4621017 0.4706197 0.4714828 0.4757095 0.5670901 0.5930888 0.6615570 0.6779830 0.7639888 0.8556600 0.8721308 0.9175287 0.9462062 0.9784662 1.0123059 1.0340507 1.0485408 1.0779272 1.0961233 1.1355975 1.1528091 1.1947190 1.2577060 1.2669358 1.2753698 1.2849018 1.3042293 1.3285904 1.3985713 1.5252450 1.5594467 1.6460245 1.6900966 1.7125469 1.7383278 1.7704653 1.8164732 1.8648053 1.8785297 1.9229300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 905.612 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.30000 0.86000 2696 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845520 -3.3833215 -3.3816969 -3.3804777 -3.3764918 -3.3758802 -2.0033209 -2.0032791 -2.0032041 -2.0031715 -2.0031401 -2.0030588 -2.0023148 -2.0022834 -2.0021768 -2.0021302 -1.4573087 -0.4145706 -0.3835990 -0.3576388 -0.2515131 -0.2009034 0.2345998 0.2779520 0.2990420 0.3174207 0.3222909 0.3631128 0.3829528 0.4436731 0.4603145 0.4672993 0.4686035 0.4730588 0.5648462 0.5941738 0.6528363 0.6738900 0.7695639 0.8608076 0.8776358 0.9105171 0.9394654 0.9803571 1.0065878 1.0307226 1.0562038 1.0777591 1.1116672 1.1521841 1.1605362 1.1986628 1.2532877 1.2740307 1.2783756 1.2871157 1.3131626 1.3305859 1.4137499 1.5102574 1.5315149 1.6485085 1.6943586 1.7310063 1.7438990 1.7754215 1.8318385 1.8629553 1.8862175 1.9159299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.32000 0.86000 2697 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845871 -3.3829930 -3.3820303 -3.3804485 -3.3764588 -3.3759112 -2.0033233 -2.0032920 -2.0031959 -2.0031735 -2.0031249 -2.0030329 -2.0023136 -2.0022888 -2.0021718 -2.0021290 -1.4568664 -0.4175105 -0.3813410 -0.3594608 -0.2455551 -0.2033053 0.2299879 0.2780396 0.2949183 0.3199129 0.3249670 0.3622699 0.3863278 0.4397824 0.4576982 0.4641645 0.4662057 0.4708102 0.5634409 0.5939700 0.6447377 0.6692849 0.7726285 0.8600271 0.8897361 0.9030857 0.9357983 0.9760126 1.0016886 1.0282586 1.0635317 1.0895371 1.1286971 1.1601845 1.1765503 1.2022089 1.2460956 1.2787754 1.2841116 1.2896981 1.3228660 1.3360215 1.4291120 1.4931449 1.5043211 1.6491412 1.6967263 1.7301143 1.7491246 1.7932978 1.8460290 1.8617375 1.8949356 1.9146559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.34000 0.86000 2698 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846232 -3.3826541 -3.3823748 -3.3804181 -3.3764243 -3.3759427 -2.0033165 -2.0032997 -2.0031913 -2.0031717 -2.0030949 -2.0030235 -2.0023165 -2.0022922 -2.0021662 -2.0021191 -1.4564122 -0.4199314 -0.3791214 -0.3616060 -0.2397759 -0.2054779 0.2246727 0.2722093 0.2974081 0.3227339 0.3280778 0.3612031 0.3895239 0.4352869 0.4544046 0.4613784 0.4637353 0.4693149 0.5623644 0.5926205 0.6376624 0.6636437 0.7737098 0.8562470 0.8964969 0.9043275 0.9327971 0.9702263 0.9986310 1.0307348 1.0713115 1.1067302 1.1453067 1.1658447 1.1928422 1.2056710 1.2379029 1.2817596 1.2880446 1.2957329 1.3307962 1.3477288 1.4437659 1.4749320 1.4798077 1.6491903 1.6958125 1.7142034 1.7652769 1.8077475 1.8489758 1.8711877 1.8922524 1.9247616 1.9868526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.36000 0.86000 2699 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846604 -3.3827256 -3.3823095 -3.3803876 -3.3763889 -3.3759751 -2.0033141 -2.0033003 -2.0031872 -2.0031708 -2.0030604 -2.0030141 -2.0023129 -2.0022894 -2.0021517 -2.0021048 -1.4559533 -0.4218082 -0.3770013 -0.3640231 -0.2342989 -0.2073505 0.2193954 0.2637669 0.3028046 0.3257770 0.3313654 0.3599874 0.3923908 0.4305024 0.4505665 0.4591125 0.4609543 0.4686469 0.5609470 0.5902892 0.6319105 0.6564521 0.7736866 0.8522368 0.8910815 0.9137447 0.9317058 0.9690531 0.9996057 1.0370095 1.0796535 1.1256737 1.1598987 1.1708187 1.2051081 1.2102796 1.2292680 1.2838518 1.2899843 1.3041169 1.3380927 1.3636488 1.4477908 1.4606228 1.4657846 1.6494992 1.6843574 1.7077426 1.7792335 1.8098128 1.8523619 1.8647919 1.8994437 1.9369890 1.9817527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.38000 0.86000 2700 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846975 -3.3830764 -3.3819654 -3.3803571 -3.3763539 -3.3760075 -2.0033198 -2.0033023 -2.0031789 -2.0031711 -2.0030374 -2.0030075 -2.0023050 -2.0022806 -2.0021511 -2.0020930 -1.4554972 -0.4231284 -0.3750344 -0.3666676 -0.2292341 -0.2088690 0.2146340 0.2549485 0.3085917 0.3288629 0.3346178 0.3588414 0.3947681 0.4257059 0.4463481 0.4575183 0.4580326 0.4685708 0.5585693 0.5871006 0.6275144 0.6474779 0.7735153 0.8495959 0.8869355 0.9084893 0.9402235 0.9730680 1.0064951 1.0458012 1.0885252 1.1439925 1.1708993 1.1756942 1.2101161 1.2178743 1.2207205 1.2853303 1.2907342 1.3113612 1.3463280 1.3810049 1.4285115 1.4538129 1.4761466 1.6498517 1.6678378 1.7076519 1.7878148 1.8018412 1.8435451 1.8586278 1.9145920 1.9505587 1.9781471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 907.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.40000 0.86000 2701 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847337 -3.3834219 -3.3816267 -3.3803272 -3.3763195 -3.3760395 -2.0033245 -2.0033057 -2.0031758 -2.0031663 -2.0030211 -2.0029949 -2.0022984 -2.0022801 -2.0021455 -2.0020879 -1.4550509 -0.4238895 -0.3732657 -0.3694991 -0.2246774 -0.2099978 0.2107054 0.2463882 0.3139811 0.3316584 0.3376109 0.3581702 0.3965072 0.4211169 0.4419638 0.4550461 0.4568534 0.4688546 0.5549073 0.5830812 0.6240571 0.6369728 0.7740165 0.8490296 0.8842107 0.9002046 0.9457958 0.9834297 1.0187368 1.0564465 1.0980948 1.1596094 1.1746917 1.1829742 1.2104300 1.2156546 1.2236312 1.2866979 1.2904138 1.3153728 1.3563492 1.3916057 1.4149287 1.4587659 1.4885570 1.6433215 1.6602826 1.7081938 1.7802872 1.7919756 1.8311900 1.8598274 1.9286796 1.9609173 1.9776703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.42000 0.86000 2702 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837577 -3.3812995 -3.3802983 -3.3762863 -3.3760706 -2.0033438 -2.0033079 -2.0031807 -2.0031675 -2.0029959 -2.0029804 -2.0022969 -2.0022846 -2.0021398 -2.0020807 -1.4546215 -0.4240994 -0.3725241 -0.3716862 -0.2207108 -0.2107167 0.2078188 0.2383390 0.3186663 0.3335826 0.3402084 0.3584805 0.3975211 0.4169000 0.4376214 0.4522691 0.4570718 0.4693378 0.5500247 0.5780958 0.6206918 0.6256878 0.7758538 0.8507139 0.8823734 0.8947442 0.9459756 0.9985854 1.0343371 1.0682808 1.1082150 1.1667760 1.1773419 1.1887745 1.2065564 1.2164046 1.2257984 1.2876549 1.2891341 1.3169673 1.3685099 1.3774328 1.4277792 1.4757654 1.4998185 1.6290359 1.6641925 1.7081197 1.7591355 1.7756631 1.8352559 1.8561348 1.9364786 1.9614715 1.9905090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 639.314 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.44000 0.86000 2703 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3840767 -3.3809887 -3.3802709 -3.3762545 -3.3761001 -2.0033608 -2.0033153 -2.0031803 -2.0031688 -2.0029866 -2.0029715 -2.0022914 -2.0022823 -2.0021352 -2.0020783 -1.4542153 -0.4237765 -0.3756197 -0.3704055 -0.2174148 -0.2110045 0.2060943 0.2309395 0.3225083 0.3340616 0.3425064 0.3600458 0.3978443 0.4132093 0.4334923 0.4497650 0.4582183 0.4699037 0.5442532 0.5718268 0.6145897 0.6166655 0.7795820 0.8543771 0.8802404 0.8945364 0.9440373 1.0145530 1.0517886 1.0806100 1.1187662 1.1602979 1.1830577 1.1913193 1.2055793 1.2156507 1.2262768 1.2857901 1.2917629 1.3187545 1.3562594 1.3842392 1.4486521 1.5000028 1.5100553 1.6156636 1.6718707 1.7064714 1.7324534 1.7595979 1.8414146 1.8527155 1.9285469 1.9709128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.076 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.46000 0.86000 2704 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848336 -3.3843748 -3.3806990 -3.3802449 -3.3762250 -3.3761276 -2.0033725 -2.0033111 -2.0031766 -2.0031641 -2.0029743 -2.0029408 -2.0023109 -2.0022881 -2.0021416 -2.0020664 -1.4538383 -0.4229475 -0.3788400 -0.3693455 -0.2149110 -0.2107917 0.2055637 0.2242772 0.3253906 0.3331642 0.3445613 0.3625924 0.3976204 0.4101694 0.4296922 0.4476590 0.4601628 0.4704689 0.5379976 0.5639130 0.6050338 0.6112242 0.7854871 0.8590122 0.8790826 0.8989901 0.9418138 1.0290189 1.0700541 1.0924455 1.1287998 1.1493614 1.1811380 1.1942424 1.2065620 1.2133757 1.2255952 1.2848048 1.2958132 1.3220552 1.3374163 1.4006312 1.4708112 1.5155450 1.5314751 1.6050138 1.6816532 1.7000558 1.7076990 1.7464244 1.8378288 1.8589107 1.9131244 1.9815138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.48000 0.86000 2705 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848623 -3.3846465 -3.3804353 -3.3802215 -3.3761983 -3.3761528 -2.0033907 -2.0033259 -2.0031717 -2.0031647 -2.0029596 -2.0029334 -2.0023075 -2.0023044 -2.0021527 -2.0020689 -1.4534961 -0.4216483 -0.3821415 -0.3685133 -0.2133457 -0.2099704 0.2061660 0.2184135 0.3270864 0.3315592 0.3463084 0.3655513 0.3970636 0.4079116 0.4262815 0.4460993 0.4626660 0.4709489 0.5316164 0.5543599 0.5974848 0.6046298 0.7933209 0.8630274 0.8812458 0.9065004 0.9402875 1.0403424 1.0881281 1.1031389 1.1340927 1.1386181 1.1748454 1.1968923 1.2077066 1.2115348 1.2233978 1.2857828 1.2995541 1.3193502 1.3312217 1.4170495 1.4914019 1.5220778 1.5619262 1.5982728 1.6783235 1.6924812 1.6967901 1.7387102 1.8315706 1.8668691 1.8970646 1.9835441 1.9983773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.50000 0.86000 2706 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848883 -3.3848877 -3.3802014 -3.3802005 -3.3761753 -3.3761743 -2.0033986 -2.0033298 -2.0031730 -2.0031632 -2.0029486 -2.0029329 -2.0023363 -2.0023217 -2.0021560 -2.0020749 -1.4531936 -0.4199222 -0.3855023 -0.3678859 -0.2125248 -0.2087599 0.2077255 0.2134063 0.3270997 0.3301625 0.3477727 0.3683870 0.3963744 0.4065377 0.4232753 0.4452552 0.4654568 0.4712802 0.5253920 0.5438124 0.5918682 0.5973887 0.8021462 0.8664257 0.8866681 0.9159354 0.9404623 1.0465665 1.1022874 1.1121464 1.1266470 1.1365271 1.1724608 1.1977426 1.2076170 1.2110550 1.2197363 1.2878875 1.2940940 1.3179807 1.3398607 1.4314351 1.5066132 1.5278761 1.5855139 1.6023868 1.6579008 1.6854930 1.7038982 1.7381409 1.8261028 1.8681968 1.8866828 1.9744214 1.9864993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.52000 0.86000 2707 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850961 -3.3849096 -3.3801829 -3.3800006 -3.3761944 -3.3761540 -2.0034004 -2.0033375 -2.0031769 -2.0031660 -2.0029443 -2.0029283 -2.0023493 -2.0023264 -2.0021564 -2.0020725 -1.4529349 -0.4178212 -0.3888982 -0.3674330 -0.2120347 -0.2075820 0.2088076 0.2104540 0.3255633 0.3292086 0.3490513 0.3707278 0.3956984 0.4060645 0.4206594 0.4453218 0.4680851 0.4715315 0.5194984 0.5332947 0.5874795 0.5904520 0.8104749 0.8713710 0.8929971 0.9255364 0.9441018 1.0454774 1.1002165 1.1187817 1.1300984 1.1355993 1.1730467 1.1977239 1.2054558 1.2119502 1.2163922 1.2808934 1.2918060 1.3264299 1.3527045 1.4416049 1.5134619 1.5333624 1.5877790 1.6274647 1.6447885 1.6771664 1.7131251 1.7446237 1.8219268 1.8580249 1.8874852 1.9586342 1.9735050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.54000 0.86000 2708 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849279 -3.3801678 -3.3798354 -3.3762097 -3.3761370 -2.0033975 -2.0033245 -2.0031646 -2.0031621 -2.0029468 -2.0029319 -2.0023518 -2.0023184 -2.0021607 -2.0020765 -1.4527236 -0.4154057 -0.3922994 -0.3671216 -0.2116962 -0.2066123 0.2057162 0.2129094 0.3236882 0.3279527 0.3501890 0.3723877 0.3951219 0.4063579 0.4184265 0.4464968 0.4691974 0.4726137 0.5139508 0.5239345 0.5824363 0.5859477 0.8168736 0.8793868 0.8983333 0.9329918 0.9531585 1.0369705 1.0870153 1.1219438 1.1343789 1.1460178 1.1724518 1.1991067 1.2028513 1.2132937 1.2136886 1.2694309 1.2946357 1.3373637 1.3690448 1.4458810 1.5143834 1.5338736 1.5873473 1.6325319 1.6574519 1.6755344 1.7234984 1.7559813 1.8188309 1.8469082 1.8881762 1.9420415 1.9594455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 961.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.56000 0.86000 2709 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853967 -3.3849420 -3.3801566 -3.3797102 -3.3762224 -3.3761238 -2.0033933 -2.0033327 -2.0031780 -2.0031613 -2.0029580 -2.0029287 -2.0023723 -2.0023141 -2.0021674 -2.0020705 -1.4525626 -0.4127533 -0.3956589 -0.3669201 -0.2114653 -0.2058831 0.2032366 0.2155484 0.3220496 0.3264107 0.3511422 0.3733933 0.3946726 0.4071059 0.4165942 0.4489089 0.4680517 0.4746944 0.5087078 0.5168142 0.5771952 0.5836967 0.8208711 0.8899919 0.9021054 0.9385902 0.9658772 1.0241343 1.0723991 1.1214030 1.1380352 1.1568521 1.1741597 1.1991596 1.2014565 1.2113934 1.2140512 1.2594320 1.2968479 1.3488332 1.3875895 1.4443000 1.5116623 1.5281760 1.5870063 1.6299835 1.6733651 1.6815306 1.7397648 1.7689077 1.8159311 1.8384817 1.8844658 1.9277561 1.9437326 1.9930441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.58000 0.86000 2710 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849510 -3.3801490 -3.3796252 -3.3762302 -3.3761154 -2.0034031 -2.0033268 -2.0031785 -2.0031636 -2.0029558 -2.0029252 -2.0023878 -2.0023070 -2.0021723 -2.0020713 -1.4524541 -0.4099980 -0.3988689 -0.3668020 -0.2113247 -0.2053954 0.2015825 0.2176824 0.3208652 0.3250046 0.3518341 0.3739151 0.3943727 0.4079218 0.4152265 0.4524865 0.4653916 0.4764806 0.5043509 0.5123644 0.5733503 0.5823840 0.8229684 0.8995483 0.9059440 0.9428577 0.9786256 1.0111846 1.0592131 1.1179350 1.1411376 1.1643459 1.1805402 1.1956536 1.2026465 1.2095894 1.2139319 1.2519302 1.2984386 1.3594431 1.4058609 1.4390985 1.5045273 1.5216848 1.5871720 1.6294610 1.6827748 1.6880600 1.7618112 1.7807743 1.8116563 1.8336174 1.8779440 1.9167207 1.9269058 1.9833556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.60000 0.86000 2711 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855297 -3.3849552 -3.3801450 -3.3795813 -3.3762340 -3.3761110 -2.0033831 -2.0033261 -2.0031760 -2.0031588 -2.0029498 -2.0029404 -2.0023909 -2.0023134 -2.0021705 -2.0020788 -1.4523994 -0.4076047 -0.4014843 -0.3667479 -0.2112594 -0.2051507 0.2007569 0.2188790 0.3202448 0.3241698 0.3521967 0.3741286 0.3942239 0.4084596 0.4144604 0.4568827 0.4614903 0.4774687 0.5019430 0.5102362 0.5713408 0.5817602 0.8238326 0.9024928 0.9118926 0.9450559 0.9872913 1.0027948 1.0504531 1.1148296 1.1428392 1.1695736 1.1845987 1.1957305 1.2009052 1.2090688 1.2135365 1.2478551 1.2991308 1.3664913 1.4186424 1.4347076 1.4960021 1.5187787 1.5875756 1.6295908 1.6873708 1.6918532 1.7816913 1.7889192 1.8043242 1.8313227 1.8733785 1.9097028 1.9149691 1.9800885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.90000 0.10000 0.88000 2712 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850525 -3.3844677 -3.3805239 -3.3799474 -3.3766793 -3.3757041 -2.0032376 -2.0031981 -2.0031858 -2.0031461 -2.0031446 -2.0030625 -2.0022844 -2.0022618 -2.0021497 -2.0021364 -1.4598744 -0.3979550 -0.3740140 -0.3628361 -0.2927540 -0.1825393 0.2128026 0.2934361 0.3042572 0.3151892 0.3508395 0.3585688 0.3800831 0.4570947 0.4579595 0.4902272 0.4956910 0.5038980 0.5548809 0.6165309 0.6663707 0.7073620 0.7428267 0.8310789 0.8654718 0.9048810 0.9268449 0.9438874 0.9783343 1.0270453 1.0804944 1.0891496 1.1267076 1.1473052 1.1822099 1.1838182 1.1856614 1.2157523 1.2672202 1.2728755 1.3010631 1.3322618 1.4185679 1.4900364 1.5438168 1.6037235 1.6231203 1.6607960 1.6843184 1.6898948 1.7958507 1.8992499 1.9606675 1.9661364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.20000 0.88000 2713 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845441 -3.3845104 -3.3804946 -3.3804621 -3.3766257 -3.3757553 -2.0032961 -2.0032234 -2.0031780 -2.0031749 -2.0031674 -2.0030960 -2.0023173 -2.0022820 -2.0021758 -2.0021459 -1.4591149 -0.3951536 -0.3919856 -0.3552949 -0.2795383 -0.1883972 0.2261751 0.2853264 0.3079019 0.3114276 0.3409691 0.3667058 0.3687771 0.4530973 0.4614854 0.4830264 0.4863199 0.4889131 0.5765195 0.5868493 0.6910985 0.6938953 0.7296428 0.8428269 0.8675722 0.9087511 0.9612565 0.9782467 0.9887588 1.0240036 1.0581075 1.0705922 1.0969435 1.1360273 1.1558226 1.1749891 1.2237528 1.2428173 1.2725666 1.2850361 1.2959654 1.3403690 1.3537958 1.5474346 1.6093897 1.6321892 1.6404601 1.6636069 1.6989934 1.7410222 1.7652752 1.8950268 1.9193026 1.9288422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 944.634 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.303 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.22000 0.88000 2714 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845527 -3.3843048 -3.3807030 -3.3804575 -3.3766036 -3.3757760 -2.0033018 -2.0032357 -2.0031858 -2.0031747 -2.0031702 -2.0030939 -2.0023326 -2.0022958 -2.0021815 -2.0021477 -1.4587983 -0.3986611 -0.3913987 -0.3551935 -0.2743494 -0.1906667 0.2307428 0.2814667 0.3092500 0.3120929 0.3340923 0.3672473 0.3698223 0.4519408 0.4621853 0.4801825 0.4823807 0.4853334 0.5805912 0.5814247 0.6836676 0.6905610 0.7388449 0.8444285 0.8688872 0.9155967 0.9616839 0.9743442 1.0051634 1.0230240 1.0561314 1.0651551 1.0983898 1.1222760 1.1526555 1.1802702 1.2348083 1.2497239 1.2757901 1.2854482 1.2930066 1.3346357 1.3617022 1.5478982 1.6123494 1.6277214 1.6625324 1.6745509 1.7011449 1.7565102 1.7727427 1.8798295 1.9012567 1.9342237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.24000 0.88000 2715 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845791 -3.3840523 -3.3809573 -3.3804360 -3.3765778 -3.3757995 -2.0033015 -2.0032441 -2.0031829 -2.0031708 -2.0031543 -2.0030884 -2.0023339 -2.0023010 -2.0021820 -2.0021441 -1.4584373 -0.4029321 -0.3895844 -0.3556948 -0.2686725 -0.1931247 0.2346515 0.2780514 0.3103695 0.3134221 0.3262338 0.3666300 0.3729066 0.4505188 0.4624884 0.4770636 0.4781023 0.4821162 0.5754761 0.5851417 0.6746674 0.6865668 0.7495270 0.8485426 0.8697556 0.9183712 0.9581849 0.9739925 1.0181065 1.0227971 1.0449838 1.0741169 1.0987050 1.1144615 1.1541750 1.1849885 1.2456503 1.2557735 1.2789551 1.2818694 1.2949933 1.3319175 1.3722838 1.5418644 1.5940617 1.6369919 1.6801895 1.6916099 1.7092307 1.7666629 1.7859606 1.8687534 1.8834737 1.9347790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 864.496 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.26000 0.88000 2716 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846093 -3.3837722 -3.3812399 -3.3804121 -3.3765495 -3.3758260 -2.0033153 -2.0032603 -2.0031955 -2.0031676 -2.0031564 -2.0030880 -2.0023321 -2.0022771 -2.0021856 -2.0021303 -1.4580383 -0.4069835 -0.3874877 -0.3567214 -0.2626760 -0.1956771 0.2366602 0.2764100 0.3092557 0.3149732 0.3203754 0.3661986 0.3761851 0.4485957 0.4621442 0.4737704 0.4740497 0.4790632 0.5713808 0.5877486 0.6653276 0.6823805 0.7594480 0.8553118 0.8704508 0.9163579 0.9495609 0.9790444 1.0132086 1.0294741 1.0464232 1.0827593 1.0864678 1.1292360 1.1572634 1.1894176 1.2550051 1.2601433 1.2763100 1.2831776 1.2999170 1.3312970 1.3845120 1.5312296 1.5697701 1.6451426 1.6895596 1.7088168 1.7300628 1.7688402 1.8007605 1.8649506 1.8708974 1.9265711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.28000 0.88000 2717 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846416 -3.3834689 -3.3815460 -3.3803856 -3.3765187 -3.3758550 -2.0033199 -2.0032731 -2.0031984 -2.0031747 -2.0031497 -2.0030651 -2.0023114 -2.0022806 -2.0021764 -2.0021324 -1.4576079 -0.4106654 -0.3852440 -0.3581958 -0.2565171 -0.1982290 0.2357481 0.2774516 0.3025000 0.3168000 0.3204538 0.3656855 0.3795482 0.4459357 0.4609384 0.4704354 0.4705799 0.4761961 0.5683961 0.5891294 0.6562195 0.6780685 0.7673890 0.8634983 0.8715456 0.9108850 0.9420248 0.9817461 1.0050578 1.0294391 1.0559953 1.0793542 1.0984948 1.1478588 1.1614628 1.1936279 1.2580880 1.2656753 1.2758037 1.2856950 1.3074197 1.3323067 1.3979031 1.5171563 1.5434290 1.6499583 1.6943172 1.7281780 1.7497070 1.7660649 1.8171660 1.8627723 1.8717762 1.9151578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.30000 0.88000 2718 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846764 -3.3831484 -3.3818719 -3.3803571 -3.3764863 -3.3758851 -2.0033130 -2.0032905 -2.0031875 -2.0031744 -2.0031340 -2.0030582 -2.0023158 -2.0022867 -2.0021749 -2.0021269 -1.4571534 -0.4139067 -0.3829305 -0.3600469 -0.2503421 -0.2006870 0.2322050 0.2797999 0.2946803 0.3192021 0.3229672 0.3649205 0.3829081 0.4424244 0.4587943 0.4671924 0.4676709 0.4736886 0.5663640 0.5893331 0.6477359 0.6734084 0.7727958 0.8650393 0.8794343 0.9041575 0.9378565 0.9778807 0.9986802 1.0268311 1.0659916 1.0877769 1.1145508 1.1627825 1.1701693 1.1974883 1.2528263 1.2740770 1.2788741 1.2879064 1.3168786 1.3351636 1.4119022 1.5004016 1.5166665 1.6525442 1.6978978 1.7373992 1.7485544 1.7849758 1.8352506 1.8594482 1.8810456 1.9086144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.32000 0.88000 2719 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847120 -3.3828145 -3.3822113 -3.3803272 -3.3764521 -3.3759165 -2.0033132 -2.0032956 -2.0031916 -2.0031732 -2.0031149 -2.0030330 -2.0023192 -2.0022881 -2.0021708 -2.0021213 -1.4566823 -0.4166604 -0.3806142 -0.3622120 -0.2442853 -0.2029641 0.2272006 0.2770475 0.2931519 0.3220070 0.3261424 0.3638397 0.3861686 0.4381977 0.4558148 0.4641878 0.4649382 0.4718135 0.5649005 0.5884809 0.6402240 0.6679678 0.7757592 0.8606960 0.8902811 0.9003973 0.9350228 0.9695400 0.9956793 1.0280490 1.0754662 1.1037804 1.1316799 1.1684884 1.1867267 1.2013937 1.2457454 1.2810907 1.2837239 1.2912346 1.3268840 1.3412670 1.4260811 1.4818881 1.4908080 1.6539719 1.7010070 1.7180725 1.7648187 1.8048991 1.8520505 1.8598422 1.8836029 1.9160894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.34000 0.88000 2720 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847489 -3.3825598 -3.3824719 -3.3802968 -3.3764173 -3.3759486 -2.0033128 -2.0033012 -2.0031920 -2.0031726 -2.0030744 -2.0030137 -2.0023157 -2.0022863 -2.0021622 -2.0021115 -1.4562023 -0.4188957 -0.3783586 -0.3646361 -0.2384711 -0.2049855 0.2217515 0.2685810 0.2980475 0.3250870 0.3296140 0.3624773 0.3892017 0.4335326 0.4521488 0.4615538 0.4620474 0.4707143 0.5634158 0.5867188 0.6339763 0.6612051 0.7768990 0.8551539 0.8904605 0.9082082 0.9304403 0.9634995 0.9978531 1.0334720 1.0843947 1.1229444 1.1482675 1.1726705 1.2008726 1.2060445 1.2378471 1.2846872 1.2878330 1.2990833 1.3358870 1.3520343 1.4397543 1.4626396 1.4677689 1.6550589 1.6955388 1.7054506 1.7793804 1.8133616 1.8590970 1.8688747 1.8860548 1.9287769 1.9846925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 829.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.36000 0.88000 2721 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847863 -3.3829117 -3.3821267 -3.3802664 -3.3763818 -3.3759809 -2.0033154 -2.0032988 -2.0031783 -2.0031715 -2.0030445 -2.0030067 -2.0023034 -2.0022778 -2.0021495 -2.0020957 -1.4557210 -0.4205942 -0.3762218 -0.3672714 -0.2330119 -0.2066923 0.2165196 0.2591679 0.3041768 0.3283057 0.3331769 0.3609917 0.3918650 0.4287157 0.4479899 0.4588352 0.4595796 0.4702805 0.5612579 0.5841866 0.6291077 0.6527044 0.7771344 0.8506575 0.8878077 0.9090969 0.9318239 0.9627684 1.0060861 1.0418968 1.0931420 1.1426426 1.1628818 1.1761669 1.2073073 1.2146592 1.2293022 1.2868865 1.2898761 1.3089909 1.3443222 1.3670060 1.4389519 1.4525367 1.4552827 1.6558179 1.6760308 1.7079852 1.7913745 1.8078764 1.8595143 1.8694334 1.9007917 1.9382810 1.9790665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.38000 0.88000 2722 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832607 -3.3817850 -3.3802363 -3.3763470 -3.3760133 -2.0033230 -2.0033043 -2.0031796 -2.0031694 -2.0030289 -2.0029946 -2.0023040 -2.0022803 -2.0021470 -2.0020909 -1.4552461 -0.4217487 -0.3742558 -0.3700747 -0.2280046 -0.2080457 0.2119308 0.2499308 0.3101468 0.3314503 0.3365874 0.3597228 0.3940090 0.4239798 0.4435488 0.4556477 0.4582160 0.4702984 0.5579580 0.5809633 0.6253547 0.6424250 0.7774226 0.8484257 0.8861628 0.9002561 0.9370250 0.9695251 1.0189455 1.0527148 1.1019901 1.1606833 1.1745390 1.1791738 1.2105450 1.2196113 1.2231692 1.2882194 1.2908476 1.3163802 1.3537798 1.3831155 1.4185203 1.4488154 1.4672430 1.6497864 1.6654220 1.7107193 1.7941712 1.7998523 1.8424191 1.8753282 1.9175702 1.9498448 1.9736346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.40000 0.88000 2723 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848593 -3.3836021 -3.3814515 -3.3802073 -3.3763129 -3.3760448 -2.0033321 -2.0033084 -2.0031804 -2.0031670 -2.0030173 -2.0029936 -2.0023127 -2.0022833 -2.0021469 -2.0020878 -1.4547850 -0.4223623 -0.3730682 -0.3724421 -0.2235260 -0.2090317 0.2082680 0.2411839 0.3154967 0.3341096 0.3395538 0.3592331 0.3955141 0.4195112 0.4390546 0.4525119 0.4577114 0.4705943 0.5534166 0.5770074 0.6220135 0.6308214 0.7786102 0.8489609 0.8845815 0.8930001 0.9371714 0.9834944 1.0343766 1.0654357 1.1109780 1.1722169 1.1816584 1.1849893 1.2094686 1.2157524 1.2262917 1.2878376 1.2916777 1.3196408 1.3651997 1.3844949 1.4144787 1.4578679 1.4789166 1.6339649 1.6679175 1.7130167 1.7805787 1.7894655 1.8358548 1.8731478 1.9335791 1.9565528 1.9732645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.42000 0.88000 2724 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848936 -3.3839299 -3.3811321 -3.3801791 -3.3762801 -3.3760751 -2.0033462 -2.0033103 -2.0031766 -2.0031689 -2.0029992 -2.0029755 -2.0022953 -2.0022847 -2.0021419 -2.0020787 -1.4543448 -0.4224482 -0.3760742 -0.3709529 -0.2196261 -0.2096622 0.2057112 0.2330791 0.3200080 0.3355746 0.3420206 0.3601350 0.3963405 0.4154622 0.4347094 0.4495772 0.4581058 0.4710418 0.5478534 0.5720896 0.6181795 0.6188017 0.7814067 0.8522476 0.8801540 0.8925927 0.9350563 1.0000116 1.0509814 1.0794572 1.1202162 1.1704215 1.1896073 1.1913966 1.2051458 1.2165430 1.2266669 1.2858994 1.2942783 1.3212092 1.3650670 1.3797475 1.4328062 1.4773459 1.4897742 1.6189126 1.6741954 1.7144134 1.7623351 1.7679809 1.8419105 1.8658158 1.9372413 1.9575080 1.9876840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.44000 0.88000 2725 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849261 -3.3842397 -3.3808313 -3.3801524 -3.3762494 -3.3761034 -2.0033647 -2.0033070 -2.0031746 -2.0031642 -2.0029823 -2.0029706 -2.0022960 -2.0022870 -2.0021392 -2.0020758 -1.4539321 -0.4220290 -0.3791964 -0.3696695 -0.2163246 -0.2099753 0.2043491 0.2257117 0.3235387 0.3353418 0.3442634 0.3625046 0.3965496 0.4119791 0.4306607 0.4469726 0.4593567 0.4715389 0.5416263 0.5657553 0.6075388 0.6132152 0.7862706 0.8574692 0.8764254 0.8962533 0.9328517 1.0162587 1.0679635 1.0935158 1.1293765 1.1623816 1.1881656 1.1980289 1.2050407 1.2152691 1.2256734 1.2843815 1.2981121 1.3239902 1.3452808 1.3953677 1.4546536 1.4969423 1.5061582 1.6065017 1.6825700 1.7138128 1.7351999 1.7530372 1.8477568 1.8593363 1.9223376 1.9707561 1.9993920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2562.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 695.021 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.344 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.46000 0.88000 2726 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849563 -3.3845256 -3.3805543 -3.3801275 -3.3762212 -3.3761297 -2.0033760 -2.0033095 -2.0031740 -2.0031623 -2.0029578 -2.0029332 -2.0023059 -2.0022972 -2.0021369 -2.0020704 -1.4535529 -0.4211361 -0.3823760 -0.3686247 -0.2136125 -0.2100282 0.2041779 0.2191458 0.3259365 0.3338451 0.3463356 0.3657730 0.3963064 0.4092024 0.4269945 0.4448437 0.4613333 0.4719999 0.5350956 0.5575380 0.5981916 0.6069783 0.7931373 0.8622553 0.8772186 0.9016531 0.9317450 1.0306910 1.0850396 1.1061326 1.1367969 1.1513163 1.1819982 1.2003977 1.2070284 1.2135348 1.2241742 1.2847919 1.3020218 1.3248231 1.3333698 1.4115148 1.4760553 1.5061325 1.5357455 1.5975258 1.6923778 1.7061397 1.7107295 1.7430838 1.8427896 1.8631633 1.9052544 1.9807784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.48000 0.88000 2727 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3847831 -3.3803047 -3.3801058 -3.3761956 -3.3761535 -2.0033948 -2.0033186 -2.0031714 -2.0031657 -2.0029561 -2.0029321 -2.0023075 -2.0023016 -2.0021366 -2.0020667 -1.4532127 -0.4198086 -0.3855924 -0.3678041 -0.2114789 -0.2098636 0.2050923 0.2134366 0.3269686 0.3319075 0.3481651 0.3692289 0.3958150 0.4073045 0.4237407 0.4433748 0.4638188 0.4723381 0.5285501 0.5475300 0.5912456 0.5998679 0.8011870 0.8652175 0.8834571 0.9080059 0.9329014 1.0417227 1.1008652 1.1158655 1.1367200 1.1422461 1.1771342 1.1996947 1.2072780 1.2133160 1.2221969 1.2868802 1.2979321 1.3217798 1.3402150 1.4264130 1.4933955 1.5150906 1.5673813 1.5929898 1.6817187 1.6979214 1.7042632 1.7403230 1.8350887 1.8665360 1.8918468 1.9822486 1.9964342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.50000 0.88000 2728 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850082 -3.3850075 -3.3800872 -3.3800862 -3.3761745 -3.3761738 -2.0034008 -2.0033339 -2.0031746 -2.0031667 -2.0029409 -2.0029295 -2.0023380 -2.0023206 -2.0021530 -2.0020730 -1.4529166 -0.4180924 -0.3888264 -0.3671833 -0.2101650 -0.2092576 0.2067591 0.2087439 0.3264347 0.3302022 0.3497709 0.3722950 0.3952462 0.4063993 0.4208946 0.4427804 0.4665851 0.4724654 0.5221866 0.5366059 0.5863613 0.5925427 0.8089393 0.8695028 0.8908207 0.9152606 0.9375568 1.0471368 1.1080538 1.1227893 1.1302693 1.1405593 1.1765137 1.1980032 1.2058502 1.2139011 1.2201803 1.2848620 1.2903943 1.3287282 1.3523434 1.4382259 1.5029369 1.5256280 1.5873614 1.6043186 1.6606011 1.6858576 1.7132963 1.7439864 1.8287431 1.8592873 1.8893050 1.9740519 1.9851746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 784.065 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.985 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.52000 0.88000 2729 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851974 -3.3850276 -3.3800702 -3.3799046 -3.3761919 -3.3761547 -2.0033947 -2.0033275 -2.0031680 -2.0031626 -2.0029358 -2.0029236 -2.0023579 -2.0023441 -2.0021544 -2.0020768 -1.4526684 -0.4160405 -0.3920567 -0.3667323 -0.2097706 -0.2081111 0.2044762 0.2094846 0.3248339 0.3286927 0.3511877 0.3746025 0.3947149 0.4064725 0.4184471 0.4433221 0.4692250 0.4723969 0.5160416 0.5260320 0.5828491 0.5857776 0.8148865 0.8773092 0.8958373 0.9238797 0.9461913 1.0447109 1.0974422 1.1241670 1.1389294 1.1430705 1.1754592 1.1984812 1.2033599 1.2142661 1.2189063 1.2724512 1.2932898 1.3391707 1.3682823 1.4455678 1.5062969 1.5332027 1.5898511 1.6332663 1.6461527 1.6762257 1.7215598 1.7529305 1.8240777 1.8473429 1.8919388 1.9593616 1.9717867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.34000 0.54000 0.88000 2730 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853484 -3.3850444 -3.3800574 -3.3797594 -3.3762058 -3.3761401 -2.0034099 -2.0033358 -2.0031739 -2.0031653 -2.0029479 -2.0029327 -2.0023695 -2.0023521 -2.0021633 -2.0020840 -1.4524719 -0.4137147 -0.3952551 -0.3664209 -0.2095829 -0.2071274 0.2014282 0.2120840 0.3230740 0.3270297 0.3523952 0.3760488 0.3942786 0.4072503 0.4164035 0.4452506 0.4699732 0.4733524 0.5098912 0.5172642 0.5790769 0.5813140 0.8185176 0.8881332 0.8987270 0.9328329 0.9582799 1.0350046 1.0813608 1.1229405 1.1466157 1.1523034 1.1738419 1.2000242 1.2015786 1.2135567 1.2176272 1.2613627 1.2958869 1.3505982 1.3871667 1.4479693 1.5060959 1.5327464 1.5919580 1.6337516 1.6629638 1.6728577 1.7311033 1.7649900 1.8204633 1.8369349 1.8923886 1.9435406 1.9548606 1.9952801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.36000 0.56000 0.88000 2731 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854577 -3.3850560 -3.3800486 -3.3796534 -3.3762160 -3.3761287 -2.0033898 -2.0033365 -2.0031784 -2.0031634 -2.0029555 -2.0029285 -2.0023888 -2.0023566 -2.0021695 -2.0020768 -1.4523295 -0.4111981 -0.3983690 -0.3662209 -0.2094741 -0.2064175 0.1992382 0.2144588 0.3216296 0.3253790 0.3533276 0.3768056 0.3939632 0.4082792 0.4147970 0.4486758 0.4679314 0.4755206 0.5039363 0.5113618 0.5748242 0.5795406 0.8203725 0.8959173 0.9050171 0.9401411 0.9725228 1.0217503 1.0648823 1.1205382 1.1504449 1.1624896 1.1765688 1.1967658 1.2039667 1.2123429 1.2162948 1.2525808 1.2978570 1.3615249 1.4072788 1.4465012 1.5035733 1.5248085 1.5932805 1.6297701 1.6750744 1.6806544 1.7470599 1.7773496 1.8162356 1.8297159 1.8892088 1.9296106 1.9352312 1.9852163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.38000 0.58000 0.88000 2732 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855245 -3.3850625 -3.3800430 -3.3795884 -3.3762217 -3.3761226 -2.0033829 -2.0033362 -2.0031767 -2.0031647 -2.0029452 -2.0029219 -2.0023923 -2.0023503 -2.0021679 -2.0020761 -1.4522433 -0.4086761 -0.4012380 -0.3661105 -0.2094200 -0.2059887 0.1979243 0.2161251 0.3207034 0.3241475 0.3539182 0.3771326 0.3937762 0.4091192 0.4137066 0.4533700 0.4640968 0.4772166 0.4997354 0.5079832 0.5720557 0.5786361 0.8211829 0.8972187 0.9158106 0.9444094 0.9865127 1.0093682 1.0506252 1.1175452 1.1530960 1.1696920 1.1825991 1.1940272 1.2039333 1.2108098 1.2148117 1.2471543 1.2990775 1.3703006 1.4248358 1.4437430 1.4990219 1.5152651 1.5938537 1.6286714 1.6804568 1.6871389 1.7690152 1.7872089 1.8082822 1.8260289 1.8843859 1.9185338 1.9196535 1.9810675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.60000 0.88000 2733 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850651 -3.3800413 -3.3795670 -3.3762243 -3.3761203 -2.0033858 -2.0033444 -2.0031803 -2.0031644 -2.0029426 -2.0029396 -2.0023969 -2.0023517 -2.0021677 -2.0020830 -1.4522145 -0.4071531 -0.4028750 -0.3660753 -0.2094040 -0.2058454 0.1974858 0.2167262 0.3203846 0.3236905 0.3541193 0.3772185 0.3937117 0.4094574 0.4132971 0.4579514 0.4597953 0.4778342 0.4982998 0.5068358 0.5711067 0.5783460 0.8214040 0.8973949 0.9209046 0.9455393 0.9947375 1.0025375 1.0441147 1.1161808 1.1539907 1.1728857 1.1845579 1.1948915 1.2012154 1.2106636 1.2141875 1.2453066 1.2993964 1.3737812 1.4320215 1.4431605 1.4953270 1.5115611 1.5940287 1.6285205 1.6836852 1.6876987 1.7857703 1.7916325 1.7972867 1.8247884 1.8818960 1.9128270 1.9150695 1.9800157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1091.715 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.18000 0.90000 2734 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846270 -3.3845999 -3.3804020 -3.3803753 -3.3766457 -3.3757367 -2.0032780 -2.0032038 -2.0031848 -2.0031788 -2.0031659 -2.0030825 -2.0023123 -2.0022756 -2.0021706 -2.0021461 -1.4594008 -0.3952111 -0.3885975 -0.3557109 -0.2846725 -0.1861683 0.2213556 0.2895003 0.3063171 0.3112619 0.3469552 0.3641158 0.3703969 0.4542764 0.4603347 0.4855850 0.4899729 0.4926636 0.5713278 0.5932528 0.6964257 0.6981479 0.7225946 0.8443109 0.8652857 0.8997441 0.9626460 0.9716809 0.9795796 1.0247817 1.0529822 1.0835451 1.1016681 1.1435362 1.1624731 1.1691541 1.2151655 1.2345695 1.2692383 1.2828663 1.2992372 1.3464737 1.3494061 1.5465019 1.6033224 1.6235620 1.6280019 1.6546187 1.6959763 1.7230349 1.7660029 1.9106816 1.9337219 1.9338178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.20000 0.90000 2735 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846375 -3.3844093 -3.3805953 -3.3803698 -3.3766248 -3.3757561 -2.0032961 -2.0032242 -2.0031791 -2.0031767 -2.0031697 -2.0030960 -2.0023285 -2.0022917 -2.0021794 -2.0021467 -1.4590965 -0.3947930 -0.3921053 -0.3556374 -0.2795562 -0.1882741 0.2261197 0.2854261 0.3077336 0.3118355 0.3399544 0.3668226 0.3692747 0.4532566 0.4611671 0.4829448 0.4858075 0.4891109 0.5759764 0.5868929 0.6882480 0.6953690 0.7314317 0.8456678 0.8671094 0.9074529 0.9625997 0.9768456 0.9885201 1.0271226 1.0551842 1.0667689 1.1019666 1.1303413 1.1590285 1.1744281 1.2258357 1.2413862 1.2730131 1.2857063 1.2949236 1.3387857 1.3556404 1.5488357 1.6078913 1.6213702 1.6538303 1.6653721 1.6994846 1.7414955 1.7641189 1.8934388 1.9112584 1.9433285 1.9961353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 836.071 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.22000 0.90000 2736 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846627 -3.3841725 -3.3808345 -3.3803496 -3.3766011 -3.3757781 -2.0032999 -2.0032378 -2.0031837 -2.0031729 -2.0031598 -2.0030919 -2.0023327 -2.0022958 -2.0021802 -2.0021466 -1.4587431 -0.3984544 -0.3911090 -0.3561766 -0.2738830 -0.1906099 0.2307848 0.2812154 0.3093244 0.3131053 0.3313743 0.3687020 0.3699098 0.4520173 0.4617377 0.4799839 0.4813014 0.4857582 0.5796214 0.5814002 0.6785520 0.6913750 0.7427505 0.8487545 0.8686867 0.9127286 0.9593404 0.9760867 1.0048645 1.0262512 1.0481100 1.0672798 1.1057326 1.1155281 1.1596834 1.1793190 1.2365572 1.2483638 1.2769986 1.2858886 1.2925033 1.3348206 1.3640667 1.5445270 1.5949094 1.6315873 1.6777363 1.6834149 1.7026223 1.7560134 1.7719462 1.8761756 1.8911499 1.9456713 1.9961880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.24000 0.90000 2737 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846912 -3.3839053 -3.3811042 -3.3803268 -3.3765738 -3.3758031 -2.0033042 -2.0032537 -2.0031867 -2.0031698 -2.0031508 -2.0030902 -2.0023345 -2.0022855 -2.0021810 -2.0021342 -1.4583466 -0.4026361 -0.3891139 -0.3572457 -0.2678296 -0.1930860 0.2343579 0.2780221 0.3104517 0.3147864 0.3226686 0.3685110 0.3730120 0.4503722 0.4618107 0.4767901 0.4769178 0.4824939 0.5764948 0.5825581 0.6687139 0.6870154 0.7539561 0.8539828 0.8701700 0.9137727 0.9512808 0.9799029 1.0124467 1.0263866 1.0428619 1.0783723 1.0919054 1.1247782 1.1618776 1.1839810 1.2461136 1.2548363 1.2795036 1.2820438 1.2964089 1.3338742 1.3740664 1.5355030 1.5749144 1.6417053 1.6911130 1.7036118 1.7182128 1.7650528 1.7847453 1.8608106 1.8776990 1.9352869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.26000 0.90000 2738 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847229 -3.3836137 -3.3813993 -3.3803015 -3.3765441 -3.3758309 -2.0033093 -2.0032671 -2.0031895 -2.0031766 -2.0031507 -2.0030847 -2.0023319 -2.0022788 -2.0021860 -2.0021294 -1.4579138 -0.4065403 -0.3868916 -0.3587622 -0.2615574 -0.1956093 0.2355366 0.2772085 0.3068849 0.3162975 0.3190851 0.3681641 0.3762810 0.4480844 0.4611462 0.4729577 0.4734896 0.4793662 0.5728394 0.5841668 0.6592248 0.6824997 0.7637882 0.8613010 0.8710396 0.9109140 0.9428755 0.9828073 1.0048182 1.0297327 1.0511999 1.0827906 1.0900864 1.1416394 1.1647803 1.1883922 1.2549752 1.2593225 1.2760678 1.2842506 1.3030763 1.3344210 1.3852082 1.5228609 1.5515373 1.6487191 1.6956263 1.7236025 1.7456870 1.7637227 1.8008363 1.8521355 1.8727351 1.9197293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.28000 0.90000 2739 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847562 -3.3833010 -3.3817158 -3.3802735 -3.3765124 -3.3758602 -2.0033053 -2.0032846 -2.0031858 -2.0031704 -2.0031363 -2.0030581 -2.0023008 -2.0022790 -2.0021697 -2.0021269 -1.4574519 -0.4100513 -0.3845534 -0.3606507 -0.2552137 -0.1980865 0.2336640 0.2792227 0.2978691 0.3184284 0.3211429 0.3675170 0.3796026 0.4449878 0.4595674 0.4695448 0.4702006 0.4765414 0.5701522 0.5847305 0.6504012 0.6777410 0.7714343 0.8698844 0.8704147 0.9056289 0.9376577 0.9797520 0.9971949 1.0279334 1.0647320 1.0873052 1.1033006 1.1602260 1.1686014 1.1929656 1.2581177 1.2638755 1.2768979 1.2865447 1.3117909 1.3364179 1.3973157 1.5071711 1.5265283 1.6534448 1.6983747 1.7420134 1.7514962 1.7743682 1.8202610 1.8501320 1.8762379 1.9063685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.30000 0.90000 2740 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847921 -3.3829733 -3.3820493 -3.3802444 -3.3764789 -3.3758912 -2.0033054 -2.0032934 -2.0031894 -2.0031727 -2.0031176 -2.0030517 -2.0023076 -2.0022753 -2.0021693 -2.0021207 -1.4569684 -0.4131108 -0.3821715 -0.3628450 -0.2489341 -0.2004289 0.2294707 0.2808282 0.2906466 0.3212406 0.3242357 0.3664829 0.3828821 0.4410958 0.4570423 0.4664535 0.4670580 0.4742603 0.5681905 0.5843283 0.6425156 0.6724112 0.7765361 0.8657440 0.8795176 0.9018510 0.9350535 0.9700433 0.9938691 1.0278988 1.0778857 1.1010791 1.1187247 1.1705788 1.1803277 1.1972113 1.2526419 1.2729870 1.2813599 1.2889095 1.3216157 1.3401928 1.4097792 1.4890495 1.5013253 1.6566956 1.7013106 1.7269835 1.7653126 1.7982221 1.8413738 1.8513898 1.8782464 1.9065652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.32000 0.90000 2741 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3826341 -3.3823940 -3.3802144 -3.3764444 -3.3759230 -2.0033053 -2.0032985 -2.0031877 -2.0031727 -2.0030882 -2.0030242 -2.0023035 -2.0022673 -2.0021645 -2.0021096 -1.4564715 -0.4156801 -0.3798109 -0.3652873 -0.2428434 -0.2025563 0.2241731 0.2736395 0.2934653 0.3243895 0.3277407 0.3650639 0.3860196 0.4366247 0.4536850 0.4633279 0.4642085 0.4727252 0.5664782 0.5830970 0.6358393 0.6660123 0.7792988 0.8592472 0.8846080 0.9047524 0.9309729 0.9595485 0.9966477 1.0319810 1.0890930 1.1194551 1.1354356 1.1742597 1.1961026 1.2019298 1.2456954 1.2815652 1.2859240 1.2936728 1.3317838 1.3465862 1.4223414 1.4696231 1.4770694 1.6591259 1.7030091 1.7067742 1.7805703 1.8135646 1.8544248 1.8634437 1.8755349 1.9221815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.34000 0.90000 2742 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848660 -3.3827449 -3.3822897 -3.3801843 -3.3764093 -3.3759553 -2.0033111 -2.0032959 -2.0031877 -2.0031729 -2.0030495 -2.0030139 -2.0023092 -2.0022712 -2.0021618 -2.0021002 -1.4559690 -0.4177351 -0.3775332 -0.3679271 -0.2370579 -0.2044021 0.2186812 0.2637169 0.2996677 0.3277192 0.3314724 0.3633642 0.3888901 0.4318560 0.4496775 0.4600085 0.4617820 0.4719161 0.5643845 0.5811675 0.6305310 0.6580301 0.7804087 0.8529730 0.8853182 0.9093129 0.9260498 0.9543910 1.0056901 1.0392385 1.0987387 1.1394709 1.1518419 1.1771999 1.2044851 1.2107454 1.2377957 1.2857898 1.2892397 1.3036678 1.3413209 1.3567861 1.4346734 1.4499940 1.4558233 1.6607806 1.6833124 1.7088654 1.7934213 1.8129935 1.8593774 1.8782491 1.8848037 1.9363755 1.9824831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.36000 0.90000 2743 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849032 -3.3830965 -3.3819458 -3.3801543 -3.3763738 -3.3759877 -2.0033190 -2.0032966 -2.0031793 -2.0031698 -2.0030345 -2.0030110 -2.0023090 -2.0022751 -2.0021528 -2.0020929 -1.4554690 -0.4192642 -0.3753946 -0.3707179 -0.2316811 -0.2059179 0.2135755 0.2538381 0.3060700 0.3310851 0.3352201 0.3616354 0.3913585 0.4270367 0.4452639 0.4565471 0.4599311 0.4716558 0.5613547 0.5786440 0.6264676 0.6481900 0.7808250 0.8488413 0.8856390 0.9021236 0.9281484 0.9574133 1.0193049 1.0491720 1.1076968 1.1589519 1.1665111 1.1796031 1.2083455 1.2195018 1.2294673 1.2872818 1.2920101 1.3148594 1.3507464 1.3706665 1.4279878 1.4441850 1.4468112 1.6555852 1.6706536 1.7126945 1.8021352 1.8043260 1.8529112 1.8887995 1.9032783 1.9420602 1.9763943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.38000 0.90000 2744 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849397 -3.3834423 -3.3816074 -3.3801246 -3.3763392 -3.3760195 -2.0033243 -2.0033011 -2.0031746 -2.0031627 -2.0030183 -2.0029814 -2.0022915 -2.0022759 -2.0021406 -2.0020876 -1.4549793 -0.4202653 -0.3737234 -0.3733395 -0.2268004 -0.2070770 0.2092333 0.2444225 0.3120022 0.3342412 0.3386509 0.3603795 0.3932943 0.4223704 0.4406807 0.4530815 0.4588039 0.4717567 0.5571317 0.5755518 0.6230912 0.6366560 0.7815481 0.8477634 0.8864884 0.8920395 0.9282241 0.9690580 1.0352776 1.0616186 1.1163025 1.1749323 1.1777288 1.1832719 1.2118286 1.2193571 1.2266583 1.2872438 1.2944815 1.3217748 1.3615989 1.3839464 1.4095505 1.4451367 1.4580677 1.6387232 1.6727213 1.7165044 1.7890297 1.8077368 1.8406621 1.8906400 1.9220808 1.9514422 1.9683953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.40000 0.90000 2745 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849752 -3.3837778 -3.3812808 -3.3800959 -3.3763057 -3.3760503 -2.0033349 -2.0033062 -2.0031794 -2.0031604 -2.0030074 -2.0029807 -2.0022955 -2.0022804 -2.0021411 -2.0020843 -1.4545076 -0.4207473 -0.3766290 -0.3716848 -0.2224812 -0.2078785 0.2059024 0.2356363 0.3171538 0.3366335 0.3414367 0.3603619 0.3946031 0.4180154 0.4361576 0.4497465 0.4584942 0.4720728 0.5518017 0.5717670 0.6195299 0.6240742 0.7834623 0.8499839 0.8813585 0.8907297 0.9260900 0.9847247 1.0518139 1.0761357 1.1247359 1.1773881 1.1859916 1.1942842 1.2099838 1.2162934 1.2276111 1.2855345 1.2969493 1.3242985 1.3726236 1.3766278 1.4168413 1.4580857 1.4689787 1.6220608 1.6782543 1.7199246 1.7744352 1.7924083 1.8399476 1.8842648 1.9375843 1.9530780 1.9708389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 840.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.42000 0.90000 2746 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850091 -3.3840976 -3.3809702 -3.3800688 -3.3762737 -3.3760797 -2.0033550 -2.0033062 -2.0031751 -2.0031645 -2.0029972 -2.0029710 -2.0022968 -2.0022860 -2.0021398 -2.0020767 -1.4540610 -0.4207287 -0.3796722 -0.3701852 -0.2187604 -0.2083474 0.2037299 0.2275800 0.3213383 0.3373434 0.3437982 0.3621741 0.3952798 0.4141208 0.4318758 0.4466760 0.4590345 0.4724978 0.5456677 0.5669342 0.6114485 0.6150506 0.7872240 0.8550850 0.8751297 0.8941971 0.9240799 1.0012701 1.0681447 1.0917283 1.1328797 1.1727514 1.1906664 1.2027725 1.2043260 1.2181728 1.2259339 1.2835989 1.3004707 1.3263332 1.3540349 1.3899271 1.4376907 1.4763276 1.4830443 1.6079948 1.6856670 1.7221861 1.7598944 1.7660209 1.8469627 1.8736895 1.9318924 1.9572533 1.9878201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1618.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 732.254 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.44000 0.90000 2747 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850407 -3.3843968 -3.3806804 -3.3800434 -3.3762444 -3.3761072 -2.0033775 -2.0033097 -2.0031750 -2.0031636 -2.0029603 -2.0029519 -2.0022941 -2.0022777 -2.0021329 -2.0020658 -1.4536461 -0.4202365 -0.3827476 -0.3689286 -0.2156443 -0.2085322 0.2027702 0.2203252 0.3244106 0.3362038 0.3461168 0.3654924 0.3954225 0.4108402 0.4279571 0.4440069 0.4603709 0.4729436 0.5390719 0.5604167 0.6001788 0.6092625 0.7929840 0.8610407 0.8733195 0.8979952 0.9237090 1.0171780 1.0842085 1.1064818 1.1402875 1.1642148 1.1883650 1.2022187 1.2067515 1.2171909 1.2253675 1.2833113 1.3045076 1.3291922 1.3376427 1.4052716 1.4595584 1.4876414 1.5097253 1.5971425 1.6944508 1.7212355 1.7373577 1.7485111 1.8522899 1.8642894 1.9141522 1.9700018 1.9997184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.46000 0.90000 2748 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850696 -3.3846684 -3.3804171 -3.3800205 -3.3762172 -3.3761322 -2.0033797 -2.0033184 -2.0031731 -2.0031670 -2.0029548 -2.0029381 -2.0023248 -2.0023072 -2.0021362 -2.0020737 -1.4532692 -0.4193062 -0.3858352 -0.3679093 -0.2131140 -0.2084937 0.2029796 0.2139251 0.3262189 0.3340777 0.3482910 0.3694670 0.3952066 0.4083532 0.4244528 0.4419171 0.4623785 0.4733237 0.5323147 0.5516564 0.5913745 0.6024439 0.8000921 0.8641243 0.8792755 0.9012309 0.9262608 1.0312537 1.0994838 1.1177213 1.1449858 1.1532956 1.1826219 1.2012175 1.2067638 1.2153886 1.2259640 1.2849631 1.3022172 1.3256423 1.3406064 1.4197367 1.4785681 1.4990407 1.5408906 1.5901668 1.7012689 1.7103556 1.7152710 1.7438181 1.8465671 1.8641102 1.8981716 1.9785256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1060.816 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.30000 0.48000 0.90000 2749 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850955 -3.3849103 -3.3801833 -3.3799996 -3.3761932 -3.3761544 -2.0033971 -2.0033153 -2.0031667 -2.0031627 -2.0029486 -2.0029369 -2.0023474 -2.0023350 -2.0021407 -2.0020795 -1.4529356 -0.4179795 -0.3889176 -0.3671099 -0.2111509 -0.2082752 0.2041901 0.2084436 0.3266304 0.3317605 0.3502299 0.3733197 0.3948089 0.4068716 0.4213689 0.4406224 0.4648761 0.4735477 0.5256231 0.5409642 0.5852703 0.5951626 0.8071375 0.8676656 0.8879827 0.9053871 0.9320644 1.0418616 1.1107535 1.1234994 1.1405091 1.1487204 1.1801670 1.1987564 1.2055786 1.2146370 1.2257630 1.2878375 1.2901104 1.3311085 1.3518410 1.4318297 1.4910384 1.5133414 1.5731974 1.5879817 1.6837057 1.6958624 1.7181820 1.7456431 1.8379946 1.8603133 1.8908070 1.9801461 1.9962969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 613.817 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.50000 0.90000 2750 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851182 -3.3851180 -3.3799829 -3.3799823 -3.3761739 -3.3761726 -2.0034037 -2.0033256 -2.0031714 -2.0031665 -2.0029367 -2.0029304 -2.0023695 -2.0023481 -2.0021364 -2.0020815 -1.4526502 -0.4163038 -0.3919790 -0.3665054 -0.2097934 -0.2078462 0.2036463 0.2064106 0.3257156 0.3296813 0.3519317 0.3764501 0.3943735 0.4065325 0.4186928 0.4404109 0.4676638 0.4734880 0.5190884 0.5295611 0.5812230 0.5880915 0.8125636 0.8749931 0.8925416 0.9146503 0.9404030 1.0466182 1.1054545 1.1301483 1.1352065 1.1518098 1.1787653 1.1978105 1.2035943 1.2144983 1.2250319 1.2761615 1.2914790 1.3411053 1.3670753 1.4405182 1.4976642 1.5268807 1.5867001 1.6088010 1.6623409 1.6826838 1.7253546 1.7520814 1.8312480 1.8487086 1.8926795 1.9733719 1.9846483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.52000 0.90000 2751 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852888 -3.3851362 -3.3799679 -3.3798178 -3.3761895 -3.3761562 -2.0034160 -2.0033387 -2.0031711 -2.0031661 -2.0029358 -2.0029252 -2.0023690 -2.0023541 -2.0021535 -2.0020820 -1.4524170 -0.4143325 -0.3950012 -0.3660675 -0.2090815 -0.2071613 0.2000253 0.2088172 0.3240814 0.3277683 0.3533887 0.3785251 0.3939900 0.4072106 0.4164246 0.4416369 0.4703661 0.4730871 0.5124672 0.5191274 0.5785091 0.5818447 0.8157891 0.8855459 0.8942871 0.9272280 0.9509029 1.0433117 1.0900991 1.1258710 1.1471530 1.1561632 1.1755018 1.2001812 1.2016170 1.2143211 1.2235571 1.2639156 1.2946171 1.3522866 1.3857811 1.4457615 1.5001352 1.5340333 1.5909114 1.6384768 1.6472725 1.6730724 1.7309973 1.7625200 1.8262751 1.8367675 1.8960285 1.9600594 1.9674270 1.9961269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.36000 0.54000 0.90000 2752 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854192 -3.3851505 -3.3799569 -3.3796934 -3.3762017 -3.3761433 -2.0034086 -2.0033398 -2.0031826 -2.0031686 -2.0029468 -2.0029310 -2.0023861 -2.0023671 -2.0021650 -2.0020854 -1.4522392 -0.4121273 -0.3979576 -0.3657681 -0.2087871 -0.2064331 0.1972639 0.2112957 0.3224482 0.3259150 0.3545552 0.3796164 0.3936956 0.4084026 0.4145941 0.4445934 0.4704658 0.4741413 0.5051919 0.5116276 0.5762503 0.5772979 0.8173344 0.8907746 0.9029468 0.9383964 0.9640442 1.0330537 1.0723581 1.1228408 1.1583449 1.1605520 1.1744637 1.1980346 1.2041058 1.2139706 1.2208446 1.2539325 1.2971136 1.3631217 1.4067166 1.4482447 1.4990516 1.5318684 1.5955023 1.6335202 1.6666200 1.6703895 1.7385588 1.7745827 1.8213136 1.8272457 1.8971316 1.9443355 1.9462313 1.9873433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.56000 0.90000 2753 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855073 -3.3851600 -3.3799494 -3.3796077 -3.3762098 -3.3761343 -2.0034009 -2.0033477 -2.0031798 -2.0031658 -2.0029444 -2.0029257 -2.0023939 -2.0023602 -2.0021662 -2.0020789 -1.4521193 -0.4097813 -0.4007852 -0.3655832 -0.2086691 -0.2058833 0.1954214 0.2133192 0.3212105 0.3243624 0.3553727 0.3800788 0.3934996 0.4095295 0.4132440 0.4492743 0.4672342 0.4764172 0.4988894 0.5070108 0.5731064 0.5758648 0.8179562 0.8909079 0.9167369 0.9454164 0.9795983 1.0200276 1.0549166 1.1201531 1.1627861 1.1688320 1.1779969 1.1943587 1.2064301 1.2128861 1.2172583 1.2473497 1.2988129 1.3723816 1.4273882 1.4493738 1.4957197 1.5222586 1.5985357 1.6279884 1.6728342 1.6812842 1.7540730 1.7854498 1.8136774 1.8207308 1.8957677 1.9263269 1.9322442 1.9819081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.58000 0.90000 2754 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855519 -3.3851643 -3.3799456 -3.3795641 -3.3762138 -3.3761301 -2.0033886 -2.0033482 -2.0031835 -2.0031660 -2.0029338 -2.0029201 -2.0023976 -2.0023531 -2.0021646 -2.0020758 -1.4520589 -0.4076149 -0.4031862 -0.3654953 -0.2086277 -0.2055956 0.1944998 0.2144592 0.3205518 0.3234677 0.3557945 0.3802259 0.3934049 0.4102326 0.4124526 0.4550700 0.4621251 0.4778657 0.4955911 0.5045893 0.5713474 0.5753200 0.8181555 0.8907353 0.9270668 0.9478307 0.9951022 1.0079377 1.0418351 1.1182018 1.1648292 1.1747097 1.1827867 1.1916983 1.2053624 1.2120064 1.2150258 1.2443726 1.2996806 1.3778996 1.4408825 1.4519668 1.4918073 1.5124641 1.5996961 1.6261402 1.6782943 1.6835864 1.7765360 1.7920533 1.7990319 1.8173869 1.8934877 1.9181087 1.9225926 1.9790814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.16000 0.92000 2755 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847026 -3.3846810 -3.3803173 -3.3802964 -3.3766635 -3.3757192 -2.0032608 -2.0031950 -2.0031722 -2.0031657 -2.0031483 -2.0030709 -2.0022743 -2.0022525 -2.0021502 -2.0021319 -1.4596698 -0.3963233 -0.3840448 -0.3561020 -0.2896521 -0.1841362 0.2166455 0.2935631 0.3048034 0.3111819 0.3527586 0.3616736 0.3719321 0.4552955 0.4591840 0.4879090 0.4938470 0.4963247 0.5663737 0.5996090 0.7016540 0.7018618 0.7170871 0.8443880 0.8638720 0.8903303 0.9552347 0.9637803 0.9794916 1.0199207 1.0558252 1.0972354 1.1085236 1.1503971 1.1633678 1.1691412 1.2075514 1.2256728 1.2656719 1.2796893 1.3012532 1.3488429 1.3535666 1.5433211 1.5976508 1.6102094 1.6160895 1.6452595 1.6886702 1.7037897 1.7764149 1.9227410 1.9394669 1.9513630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 928.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.18000 0.92000 2756 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847132 -3.3845060 -3.3804951 -3.3802903 -3.3766445 -3.3757376 -2.0032754 -2.0032045 -2.0031761 -2.0031740 -2.0031637 -2.0030851 -2.0022999 -2.0022777 -2.0021669 -2.0021440 -1.4593823 -0.3948806 -0.3887105 -0.3560626 -0.2846378 -0.1860612 0.2213577 0.2895111 0.3061491 0.3116806 0.3458827 0.3641957 0.3709796 0.4544391 0.4600742 0.4854947 0.4894466 0.4928455 0.5708625 0.5933526 0.6923099 0.7001377 0.7251168 0.8462853 0.8658303 0.8980006 0.9631995 0.9713632 0.9784751 1.0288145 1.0507980 1.0775150 1.1084333 1.1383568 1.1648527 1.1688286 1.2176340 1.2328209 1.2697782 1.2833233 1.2984386 1.3411272 1.3551578 1.5475227 1.6008451 1.6128618 1.6412757 1.6561990 1.6961655 1.7240337 1.7656417 1.9094318 1.9229580 1.9505323 1.9992330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.20000 0.92000 2757 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847375 -3.3842857 -3.3807179 -3.3802712 -3.3766220 -3.3757582 -2.0032793 -2.0032128 -2.0031843 -2.0031682 -2.0031498 -2.0030929 -2.0023152 -2.0022892 -2.0021721 -2.0021403 -1.4590411 -0.3943444 -0.3920955 -0.3566456 -0.2789969 -0.1882535 0.2263620 0.2848741 0.3078572 0.3128793 0.3371021 0.3669976 0.3707347 0.4533933 0.4608283 0.4827170 0.4847084 0.4894273 0.5745948 0.5875544 0.6818749 0.6962256 0.7365437 0.8486551 0.8680011 0.9050841 0.9595556 0.9777330 0.9892049 1.0321271 1.0491234 1.0650296 1.1125361 1.1213950 1.1642402 1.1742205 1.2282031 1.2400819 1.2745615 1.2867747 1.2934375 1.3364724 1.3610978 1.5450199 1.5907622 1.6247822 1.6701612 1.6720455 1.7015843 1.7422900 1.7631868 1.8878720 1.9033929 1.9572604 1.9897421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.22000 0.92000 2758 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847648 -3.3840331 -3.3809734 -3.3802496 -3.3765965 -3.3757818 -2.0032887 -2.0032402 -2.0031832 -2.0031704 -2.0031461 -2.0030885 -2.0023194 -2.0022954 -2.0021742 -2.0021389 -1.4586520 -0.3981674 -0.3906750 -0.3577627 -0.2729179 -0.1906286 0.2309251 0.2806078 0.3097259 0.3145757 0.3273523 0.3700047 0.3706912 0.4520101 0.4612213 0.4796563 0.4800420 0.4859700 0.5773531 0.5824998 0.6715439 0.6917801 0.7483336 0.8521980 0.8706107 0.9090234 0.9520086 0.9810679 1.0040149 1.0287935 1.0407775 1.0746423 1.1003091 1.1239245 1.1650839 1.1793240 1.2374688 1.2476113 1.2786942 1.2854453 1.2931902 1.3350858 1.3684663 1.5377640 1.5750267 1.6362350 1.6887638 1.7016376 1.7060081 1.7558093 1.7707530 1.8643199 1.8887775 1.9471113 1.9990970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.24000 0.92000 2759 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847952 -3.3837534 -3.3812564 -3.3802257 -3.3765681 -3.3758085 -2.0033019 -2.0032602 -2.0031905 -2.0031770 -2.0031481 -2.0030869 -2.0023195 -2.0022717 -2.0021795 -2.0021292 -1.4582215 -0.4022398 -0.3885186 -0.3593266 -0.2665682 -0.1930956 0.2338898 0.2779944 0.3101466 0.3162798 0.3191338 0.3705078 0.3731786 0.4500869 0.4610140 0.4756998 0.4764195 0.4825647 0.5777828 0.5796525 0.6617037 0.6871137 0.7593824 0.8568750 0.8733128 0.9093461 0.9430135 0.9840160 1.0044965 1.0312052 1.0421683 1.0862491 1.0885178 1.1371966 1.1668405 1.1843940 1.2451849 1.2553310 1.2790848 1.2828683 1.2993193 1.3356547 1.3771323 1.5269213 1.5553116 1.6449077 1.6994801 1.7166914 1.7343732 1.7632241 1.7839335 1.8458978 1.8795848 1.9285947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.26000 0.92000 2760 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834508 -3.3815628 -3.3801987 -3.3765374 -3.3758368 -2.0032987 -2.0032781 -2.0031850 -2.0031689 -2.0031362 -2.0030677 -2.0022996 -2.0022675 -2.0021690 -2.0021256 -1.4577569 -0.4059871 -0.3861856 -0.3612583 -0.2600966 -0.1955628 0.2340365 0.2782687 0.3027286 0.3173495 0.3198298 0.3700040 0.3764307 0.4474161 0.4599843 0.4718386 0.4731329 0.4793801 0.5747095 0.5802812 0.6525877 0.6822431 0.7688430 0.8623387 0.8748426 0.9065879 0.9360767 0.9818559 0.9967886 1.0316805 1.0561525 1.0871524 1.0992486 1.1542769 1.1693491 1.1892911 1.2529856 1.2600755 1.2765164 1.2852248 1.3075892 1.3374490 1.3867956 1.5128605 1.5329888 1.6515703 1.7008481 1.7394691 1.7575372 1.7628954 1.8035629 1.8379532 1.8776538 1.9104835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.28000 0.92000 2761 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848628 -3.3831301 -3.3818889 -3.3801705 -3.3765046 -3.3758671 -2.0032985 -2.0032878 -2.0031870 -2.0031730 -2.0031140 -2.0030513 -2.0023052 -2.0022588 -2.0021670 -2.0021158 -1.4572659 -0.4093230 -0.3837671 -0.3634895 -0.2536389 -0.1979397 0.2312163 0.2811735 0.2925026 0.3201447 0.3226884 0.3690655 0.3796940 0.4439212 0.4579978 0.4683785 0.4699010 0.4766591 0.5722111 0.5802611 0.6444024 0.6769604 0.7760500 0.8670324 0.8738903 0.9034557 0.9327241 0.9724610 0.9924402 1.0307468 1.0737294 1.0988537 1.1110334 1.1707148 1.1741017 1.1939914 1.2581827 1.2617052 1.2793530 1.2874479 1.3170748 1.3404811 1.3969792 1.4958055 1.5095461 1.6567427 1.7024154 1.7361584 1.7649599 1.7886461 1.8264927 1.8385667 1.8804730 1.8998025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.30000 0.92000 2762 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848994 -3.3827962 -3.3822291 -3.3801416 -3.3764705 -3.3758986 -2.0033033 -2.0032970 -2.0031899 -2.0031747 -2.0031025 -2.0030564 -2.0023208 -2.0022646 -2.0021762 -2.0021133 -1.4567566 -0.4122003 -0.3813311 -0.3659597 -0.2473202 -0.2001428 0.2264850 0.2787896 0.2893771 0.3234766 0.3260005 0.3676638 0.3828848 0.4397205 0.4550677 0.4650128 0.4668566 0.4746500 0.5701414 0.5795034 0.6373766 0.6708453 0.7807293 0.8640062 0.8755249 0.9044710 0.9298861 0.9589862 0.9948788 1.0333356 1.0899295 1.1158177 1.1246685 1.1742061 1.1906376 1.1985529 1.2524090 1.2714620 1.2841129 1.2903741 1.3271414 1.3450053 1.4073914 1.4764220 1.4862142 1.6609075 1.7036591 1.7157710 1.7819534 1.8095448 1.8399245 1.8515578 1.8768493 1.9106337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.32000 0.92000 2763 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849366 -3.3825779 -3.3824539 -3.3801116 -3.3764356 -3.3759307 -2.0033099 -2.0033014 -2.0031910 -2.0031743 -2.0030847 -2.0030335 -2.0023182 -2.0022725 -2.0021710 -2.0021096 -1.4562371 -0.4145884 -0.3789409 -0.3686150 -0.2412576 -0.2020981 0.2210012 0.2685795 0.2952143 0.3270080 0.3296704 0.3658603 0.3858985 0.4350705 0.4513442 0.4614913 0.4641472 0.4734316 0.5679634 0.5781203 0.6316931 0.6633663 0.7831590 0.8565704 0.8787211 0.9087342 0.9241245 0.9487271 1.0041954 1.0391940 1.1030571 1.1344662 1.1410648 1.1769246 1.2016853 1.2063236 1.2454575 1.2803655 1.2890324 1.2969425 1.3373448 1.3518101 1.4178176 1.4567902 1.4635241 1.6640094 1.6900181 1.7107272 1.7956102 1.8167895 1.8469852 1.8676960 1.8839598 1.9313903 1.9989572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.34000 0.92000 2764 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849732 -3.3829297 -3.3821086 -3.3800813 -3.3764004 -3.3759626 -2.0033141 -2.0032995 -2.0031789 -2.0031671 -2.0030415 -2.0029978 -2.0022993 -2.0022713 -2.0021531 -2.0020979 -1.4557159 -0.4164698 -0.3766560 -0.3714074 -0.2355602 -0.2037474 0.2155572 0.2581073 0.3018613 0.3305833 0.3335697 0.3638332 0.3886159 0.4302373 0.4470531 0.4577920 0.4619030 0.4728686 0.5650867 0.5762189 0.6273353 0.6540883 0.7841119 0.8504719 0.8815535 0.9055871 0.9207155 0.9475973 1.0185138 1.0476803 1.1136072 1.1522834 1.1594514 1.1793596 1.2064035 1.2167637 1.2380468 1.2844889 1.2931428 1.3094439 1.3472763 1.3616687 1.4278914 1.4380978 1.4443173 1.6606899 1.6757645 1.7144675 1.8071071 1.8093357 1.8503071 1.8860207 1.8991560 1.9461564 1.9802621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.36000 0.92000 2765 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850104 -3.3832791 -3.3817668 -3.3800516 -3.3763654 -3.3759947 -2.0033205 -2.0033047 -2.0031745 -2.0031640 -2.0030257 -2.0029815 -2.0022901 -2.0022729 -2.0021495 -2.0020928 -1.4552011 -0.4178392 -0.3745992 -0.3742254 -0.2303254 -0.2050520 0.2106568 0.2480635 0.3082543 0.3340574 0.3374002 0.3619620 0.3909050 0.4254326 0.4424538 0.4540212 0.4602527 0.4727594 0.5611200 0.5738513 0.6238963 0.6429069 0.7846314 0.8474616 0.8847293 0.8943455 0.9198151 0.9562016 1.0355152 1.0586410 1.1226884 1.1674728 1.1774311 1.1811228 1.2105344 1.2229836 1.2305515 1.2854772 1.2965117 1.3214174 1.3575182 1.3742753 1.4161519 1.4365701 1.4392341 1.6434742 1.6773573 1.7190150 1.7963501 1.8164799 1.8455604 1.9018385 1.9133780 1.9464050 1.9739297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1004.604 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.22000 0.38000 0.92000 2766 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3836207 -3.3814342 -3.3800225 -3.3763308 -3.3760263 -2.0033320 -2.0033032 -2.0031792 -2.0031607 -2.0030143 -2.0029808 -2.0022947 -2.0022782 -2.0021401 -2.0020872 -1.4547009 -0.4187008 -0.3772645 -0.3725812 -0.2256335 -0.2059951 0.2066306 0.2386297 0.3139842 0.3371312 0.3406817 0.3609639 0.3926502 0.4208285 0.4378064 0.4503156 0.4593200 0.4729406 0.5560202 0.5709877 0.6205878 0.6301923 0.7857823 0.8480969 0.8835624 0.8885280 0.9174612 0.9701255 1.0530119 1.0721259 1.1309868 1.1794625 1.1812865 1.1925328 1.2148381 1.2195488 1.2286400 1.2844764 1.2994466 1.3271887 1.3697626 1.3809187 1.4043804 1.4427134 1.4488309 1.6255334 1.6827852 1.7236975 1.7817905 1.8162852 1.8382938 1.9017446 1.9291893 1.9545917 1.9624586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.40000 0.92000 2767 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839500 -3.3811151 -3.3799948 -3.3762983 -3.3760565 -2.0033546 -2.0033057 -2.0031805 -2.0031649 -2.0030077 -2.0029801 -2.0022983 -2.0022863 -2.0021398 -2.0020826 -1.4542229 -0.4190690 -0.3802488 -0.3708768 -0.2215416 -0.2065843 0.2036897 0.2299120 0.3188029 0.3389538 0.3432190 0.3618220 0.3937944 0.4165773 0.4333220 0.4468057 0.4591829 0.4732883 0.5500115 0.5674162 0.6161761 0.6171325 0.7884346 0.8522646 0.8752334 0.8924356 0.9156064 0.9859048 1.0695161 1.0878925 1.1387152 1.1794481 1.1878750 1.2006769 1.2121088 1.2211940 1.2270882 1.2824066 1.3028863 1.3292486 1.3632982 1.3846247 1.4201837 1.4558263 1.4623270 1.6098782 1.6898835 1.7279116 1.7669463 1.7959530 1.8426994 1.8925533 1.9369670 1.9504828 1.9732569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 639.314 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.42000 0.92000 2768 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851151 -3.3842600 -3.3808145 -3.3799691 -3.3762674 -3.3760849 -2.0033686 -2.0033149 -2.0031788 -2.0031696 -2.0029839 -2.0029662 -2.0023079 -2.0022969 -2.0021343 -2.0020736 -1.4537743 -0.4189671 -0.3832408 -0.3694134 -0.2180800 -0.2068495 0.2019469 0.2219876 0.3225386 0.3385024 0.3456869 0.3648025 0.3943695 0.4128324 0.4291617 0.4436355 0.4598531 0.4737090 0.5434102 0.5626084 0.6036975 0.6113965 0.7929830 0.8588692 0.8706100 0.8951392 0.9162588 1.0019838 1.0849830 1.1040943 1.1457937 1.1743055 1.1914104 1.2017987 1.2083692 1.2220442 1.2278367 1.2813362 1.3069375 1.3321226 1.3446046 1.3987776 1.4421678 1.4673543 1.4856432 1.5972434 1.6982805 1.7300155 1.7534640 1.7690882 1.8497945 1.8795687 1.9226902 1.9586827 1.9910765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.44000 0.92000 2769 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851454 -3.3845455 -3.3805379 -3.3799453 -3.3762387 -3.3761112 -2.0033731 -2.0033184 -2.0031751 -2.0031697 -2.0029640 -2.0029556 -2.0023411 -2.0023083 -2.0021354 -2.0020816 -1.4533619 -0.4184269 -0.3862191 -0.3681945 -0.2152528 -0.2068367 0.2014174 0.2149143 0.3250559 0.3364226 0.3481557 0.3690767 0.3944940 0.4097638 0.4254079 0.4409593 0.4612738 0.4741257 0.5365169 0.5556822 0.5927035 0.6049816 0.7990052 0.8631854 0.8742169 0.8957726 0.9205900 1.0173942 1.0995824 1.1174409 1.1518055 1.1657483 1.1882931 1.2010988 1.2067377 1.2171068 1.2316199 1.2825581 1.3066881 1.3302813 1.3412649 1.4119830 1.4627374 1.4804212 1.5147457 1.5881394 1.7062838 1.7252029 1.7392705 1.7494402 1.8544398 1.8672635 1.9049923 1.9697820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1716.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 777.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 266.569 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.46000 0.92000 2770 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851729 -3.3848028 -3.3802884 -3.3799228 -3.3762131 -3.3761347 -2.0033821 -2.0033149 -2.0031696 -2.0031643 -2.0029494 -2.0029347 -2.0023560 -2.0023186 -2.0021386 -2.0020769 -1.4529917 -0.4174870 -0.3891664 -0.3672104 -0.2130436 -0.2065963 0.2020107 0.2087430 0.3262570 0.3337506 0.3504117 0.3736662 0.3943355 0.4076126 0.4220830 0.4389717 0.4633402 0.4744534 0.5295795 0.5460521 0.5847964 0.5978790 0.8052242 0.8659965 0.8841402 0.8965643 0.9276877 1.0310093 1.1122267 1.1242533 1.1538111 1.1572259 1.1842900 1.1993902 1.2051770 1.2148416 1.2326340 1.2855938 1.2951978 1.3339405 1.3512411 1.4231014 1.4781552 1.4974718 1.5468386 1.5829781 1.7050100 1.7090037 1.7270352 1.7494781 1.8492024 1.8608439 1.8927588 1.9771499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.48000 0.92000 2771 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850284 -3.3800707 -3.3799038 -3.3761908 -3.3761557 -2.0033931 -2.0033255 -2.0031694 -2.0031672 -2.0029440 -2.0029307 -2.0023630 -2.0023424 -2.0021393 -2.0020824 -1.4526692 -0.4161914 -0.3920696 -0.3664418 -0.2114232 -0.2061746 0.2030785 0.2039625 0.3261359 0.3310970 0.3523943 0.3777498 0.3940532 0.4066516 0.4191728 0.4379567 0.4658866 0.4745819 0.5227544 0.5344607 0.5797471 0.5907325 0.8100743 0.8726369 0.8885764 0.9053482 0.9362413 1.0411781 1.1117574 1.1314772 1.1431046 1.1608981 1.1823528 1.1973705 1.2034036 1.2147089 1.2320637 1.2806092 1.2892884 1.3433521 1.3655526 1.4316704 1.4888064 1.5153025 1.5782390 1.5841489 1.6848514 1.6917226 1.7328052 1.7536513 1.8403209 1.8509956 1.8912092 1.9784439 1.9968659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.50000 0.92000 2772 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852182 -3.3852178 -3.3798886 -3.3798877 -3.3761733 -3.3761722 -2.0034148 -2.0033295 -2.0031755 -2.0031673 -2.0029340 -2.0029267 -2.0023753 -2.0023578 -2.0021369 -2.0020853 -1.4523988 -0.4145879 -0.3949164 -0.3658638 -0.2103358 -0.2056272 0.1990994 0.2058199 0.3249543 0.3287253 0.3540936 0.3806868 0.3937648 0.4069999 0.4166715 0.4383052 0.4687572 0.4743449 0.5159782 0.5225992 0.5765856 0.5841659 0.8128765 0.8825624 0.8892969 0.9204324 0.9456181 1.0454713 1.0976260 1.1332348 1.1438372 1.1653675 1.1783380 1.1994547 1.2013305 1.2145734 1.2304676 1.2671745 1.2929029 1.3540718 1.3836664 1.4381482 1.4952990 1.5290079 1.5845074 1.6144018 1.6631937 1.6782196 1.7371496 1.7618845 1.8327883 1.8386845 1.8953149 1.9708157 1.9847915 1.9947420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.52000 0.92000 2773 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853689 -3.3852344 -3.3798750 -3.3797436 -3.3761877 -3.3761571 -2.0034295 -2.0033387 -2.0031824 -2.0031680 -2.0029363 -2.0029223 -2.0023752 -2.0023720 -2.0021402 -2.0020844 -1.4521845 -0.4127285 -0.3976927 -0.3654496 -0.2096789 -0.2050440 0.1957440 0.2082649 0.3233218 0.3266060 0.3554823 0.3822961 0.3935282 0.4082779 0.4146037 0.4404965 0.4715407 0.4735919 0.5081597 0.5131164 0.5745640 0.5786667 0.8140851 0.8852269 0.8999585 0.9357338 0.9561923 1.0418037 1.0797684 1.1268947 1.1554755 1.1683901 1.1755641 1.1987886 1.2035748 1.2145665 1.2273787 1.2560138 1.2959257 1.3643322 1.4047612 1.4435299 1.4971689 1.5346015 1.5907441 1.6421114 1.6485467 1.6696290 1.7390403 1.7730755 1.8233649 1.8304461 1.8998684 1.9531392 1.9650647 1.9890903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.54000 0.92000 2774 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854781 -3.3852462 -3.3798657 -3.3796373 -3.3761973 -3.3761460 -2.0034000 -2.0033379 -2.0031804 -2.0031611 -2.0029344 -2.0029258 -2.0023885 -2.0023599 -2.0021452 -2.0020811 -1.4520293 -0.4106743 -0.4003725 -0.3651740 -0.2093218 -0.2045361 0.1933412 0.2105163 0.3218281 0.3247803 0.3565178 0.3829481 0.3933649 0.4096836 0.4130223 0.4447981 0.4704679 0.4751006 0.4996918 0.5073161 0.5732833 0.5745797 0.8144513 0.8845128 0.9153891 0.9468828 0.9699933 1.0315978 1.0612010 1.1230489 1.1658955 1.1706547 1.1769289 1.1958075 1.2072209 1.2145992 1.2220852 1.2485279 1.2982781 1.3730106 1.4270950 1.4488670 1.4948452 1.5302462 1.5975862 1.6322332 1.6655577 1.6716364 1.7447987 1.7841240 1.8146479 1.8222813 1.9031709 1.9340006 1.9492441 1.9841660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.56000 0.92000 2775 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852530 -3.3798602 -3.3795729 -3.3762035 -3.3761400 -2.0034027 -2.0033519 -2.0031852 -2.0031702 -2.0029313 -2.0029234 -2.0023985 -2.0023552 -2.0021623 -2.0020758 -1.4519352 -0.4085392 -0.4028703 -0.3650175 -0.2091532 -0.2041958 0.1918976 0.2121065 0.3208110 0.3235072 0.3571569 0.3831312 0.3932719 0.4106653 0.4119680 0.4508957 0.4657434 0.4773526 0.4940884 0.5036145 0.5719550 0.5726776 0.8144951 0.8839151 0.9294376 0.9514091 0.9871515 1.0188126 1.0445664 1.1205259 1.1732237 1.1752744 1.1790930 1.1921387 1.2085087 1.2133710 1.2165470 1.2447751 1.2996520 1.3788275 1.4457253 1.4560815 1.4900917 1.5192425 1.6027900 1.6245560 1.6712210 1.6796691 1.7608535 1.7922199 1.8055348 1.8107619 1.9049001 1.9236817 1.9364353 1.9784576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.58000 0.92000 2776 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855669 -3.3852553 -3.3798582 -3.3795512 -3.3762053 -3.3761377 -2.0033862 -2.0033518 -2.0031798 -2.0031650 -2.0029366 -2.0029172 -2.0023970 -2.0023544 -2.0021614 -2.0020783 -1.4519038 -0.4070995 -0.4044286 -0.3649667 -0.2091044 -0.2040762 0.1914166 0.2126821 0.3204513 0.3230494 0.3573738 0.3831581 0.3932426 0.4111306 0.4114717 0.4563501 0.4606680 0.4782723 0.4923006 0.5022432 0.5711363 0.5724227 0.8144835 0.8837023 0.9362135 0.9515374 1.0029550 1.0058416 1.0368578 1.1195477 1.1754849 1.1788845 1.1807012 1.1899283 1.2073598 1.2133663 1.2149979 1.2437827 1.3001379 1.3808972 1.4511223 1.4640857 1.4865548 1.5122145 1.6048577 1.6218974 1.6763402 1.6785648 1.7827485 1.7857595 1.7953830 1.8082387 1.9051159 1.9228946 1.9297967 1.9759995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.14000 0.94000 2777 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847687 -3.3847531 -3.3802418 -3.3802262 -3.3766795 -3.3757036 -2.0032272 -2.0031841 -2.0031624 -2.0031444 -2.0031316 -2.0030591 -2.0022670 -2.0022306 -2.0021337 -2.0021215 -1.4599177 -0.3974512 -0.3794177 -0.3564622 -0.2944299 -0.1823264 0.2122178 0.2973340 0.3034649 0.3111689 0.3582005 0.3594444 0.3733095 0.4561238 0.4580996 0.4899791 0.4978622 0.4998885 0.5616831 0.6055249 0.7045654 0.7066527 0.7139689 0.8417465 0.8637743 0.8820307 0.9398186 0.9644467 0.9787029 1.0113615 1.0639055 1.1114322 1.1169939 1.1561220 1.1577256 1.1751599 1.2010664 1.2173513 1.2618009 1.2755720 1.3013731 1.3520505 1.3613727 1.5381207 1.5923264 1.5951912 1.6050354 1.6353513 1.6802422 1.6841985 1.7923113 1.9227382 1.9553291 1.9708908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.16000 0.94000 2778 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847796 -3.3845942 -3.3804036 -3.3802191 -3.3766626 -3.3757197 -2.0032415 -2.0031971 -2.0031725 -2.0031649 -2.0031313 -2.0030656 -2.0022854 -2.0022622 -2.0021468 -2.0021288 -1.4596511 -0.3960655 -0.3841155 -0.3564623 -0.2895498 -0.1840574 0.2167071 0.2935208 0.3046136 0.3116116 0.3516260 0.3617475 0.3725562 0.4554530 0.4589820 0.4878076 0.4932518 0.4965338 0.5659996 0.5997506 0.6955279 0.7047251 0.7206765 0.8452083 0.8659126 0.8881307 0.9550279 0.9638543 0.9782881 1.0234111 1.0551768 1.0890410 1.1172090 1.1457812 1.1630162 1.1709504 1.2102457 1.2239643 1.2661974 1.2800335 1.3007933 1.3426497 1.3600915 1.5439524 1.5917087 1.6050913 1.6272752 1.6462017 1.6889201 1.7052979 1.7765103 1.9231858 1.9333205 1.9601805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1331.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.18000 0.94000 2779 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848029 -3.3843917 -3.3806089 -3.3802020 -3.3766417 -3.3757399 -2.0032644 -2.0032074 -2.0031843 -2.0031698 -2.0031516 -2.0030800 -2.0023055 -2.0022853 -2.0021631 -2.0021392 -1.4593266 -0.3944286 -0.3887548 -0.3570936 -0.2839682 -0.1860890 0.2217660 0.2887183 0.3062862 0.3127474 0.3429266 0.3643604 0.3725230 0.4545984 0.4598452 0.4852307 0.4882779 0.4931024 0.5696980 0.5940665 0.6844702 0.7009390 0.7316484 0.8475656 0.8683420 0.8960299 0.9592067 0.9725029 0.9791586 1.0348087 1.0495716 1.0695433 1.1204329 1.1292746 1.1640942 1.1732837 1.2203920 1.2308584 1.2713754 1.2840217 1.2970816 1.3361642 1.3635127 1.5432477 1.5835748 1.6176990 1.6570413 1.6608953 1.6978887 1.7265128 1.7645922 1.9032544 1.9161742 1.9644310 1.9911722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.20000 0.94000 2780 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848294 -3.3841549 -3.3808490 -3.3801817 -3.3766177 -3.3757626 -2.0032778 -2.0032289 -2.0031978 -2.0031720 -2.0031525 -2.0030917 -2.0023192 -2.0022928 -2.0021774 -2.0021424 -1.4589495 -0.3938560 -0.3919253 -0.3582621 -0.2778907 -0.1883421 0.2268538 0.2838076 0.3083303 0.3143867 0.3329188 0.3672124 0.3726691 0.4534718 0.4604743 0.4823286 0.4833675 0.4894835 0.5725763 0.5887897 0.6737095 0.6965109 0.7433363 0.8499606 0.8717182 0.9022044 0.9522319 0.9819801 0.9901562 1.0330269 1.0433739 1.0711801 1.1092839 1.1271494 1.1642789 1.1780665 1.2293205 1.2390361 1.2764506 1.2881334 1.2914925 1.3341398 1.3685066 1.5379021 1.5712741 1.6296021 1.6791233 1.6905528 1.7054136 1.7437313 1.7615619 1.8744012 1.9024953 1.9604391 1.9895459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 968.856 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.22000 0.94000 2781 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848579 -3.3838882 -3.3811186 -3.3801588 -3.3765904 -3.3757874 -2.0032884 -2.0032438 -2.0031911 -2.0031709 -2.0031480 -2.0030859 -2.0023215 -2.0022806 -2.0021774 -2.0021368 -1.4585262 -0.3978174 -0.3901009 -0.3598763 -0.2714940 -0.1907298 0.2310733 0.2798453 0.3103637 0.3163622 0.3225411 0.3702488 0.3726756 0.4518968 0.4606373 0.4787202 0.4791958 0.4858093 0.5745646 0.5841640 0.6635635 0.6917735 0.7548695 0.8526896 0.8757600 0.9054343 0.9433214 0.9854160 1.0011526 1.0273202 1.0410188 1.0852465 1.0938376 1.1362976 1.1654346 1.1830708 1.2362398 1.2485277 1.2805288 1.2840371 1.2955906 1.3350148 1.3746136 1.5290475 1.5552071 1.6392371 1.7012748 1.7098905 1.7232020 1.7564111 1.7690328 1.8481436 1.8905052 1.9398504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.24000 0.94000 2782 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848899 -3.3835965 -3.3814142 -3.3801331 -3.3765609 -3.3758147 -2.0032914 -2.0032715 -2.0031804 -2.0031631 -2.0031361 -2.0030711 -2.0023186 -2.0022485 -2.0021750 -2.0021206 -1.4580638 -0.4017614 -0.3878054 -0.3618545 -0.2649301 -0.1931618 0.2331520 0.2781640 0.3078245 0.3162166 0.3191225 0.3723218 0.3734245 0.4496557 0.4600939 0.4744910 0.4759461 0.4822435 0.5756391 0.5803699 0.6542031 0.6868183 0.7655111 0.8558069 0.8790190 0.9058358 0.9347861 0.9843608 0.9967378 1.0367563 1.0429487 1.0876227 1.0999387 1.1497849 1.1672180 1.1879527 1.2426237 1.2573141 1.2786118 1.2839501 1.3037472 1.3369762 1.3815868 1.5170389 1.5359091 1.6472437 1.7055171 1.7324495 1.7512333 1.7612131 1.7857479 1.8305063 1.8833869 1.9189721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.26000 0.94000 2783 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849243 -3.3832848 -3.3817310 -3.3801060 -3.3765290 -3.3758443 -2.0032934 -2.0032818 -2.0031866 -2.0031734 -2.0031227 -2.0030724 -2.0023153 -2.0022551 -2.0021754 -2.0021177 -1.4575701 -0.4053438 -0.3853776 -0.3641273 -0.2583334 -0.1955479 0.2321532 0.2796716 0.2973688 0.3184937 0.3217576 0.3715209 0.3766382 0.4466009 0.4586514 0.4706900 0.4726765 0.4790417 0.5756534 0.5776277 0.6457876 0.6815470 0.7744957 0.8593348 0.8786188 0.9044890 0.9294718 0.9763480 0.9912398 1.0362176 1.0614637 1.0956060 1.1114175 1.1663835 1.1697467 1.1926243 1.2498994 1.2614445 1.2768314 1.2861513 1.3130544 1.3399956 1.3891550 1.5016833 1.5147422 1.6540532 1.7057622 1.7437392 1.7618074 1.7775519 1.8110660 1.8257834 1.8824318 1.9011583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.28000 0.94000 2784 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849602 -3.3829566 -3.3820650 -3.3800776 -3.3764955 -3.3758752 -2.0032975 -2.0032921 -2.0031894 -2.0031748 -2.0031100 -2.0030588 -2.0023185 -2.0022610 -2.0021743 -2.0021153 -1.4570530 -0.4085013 -0.3828940 -0.3666312 -0.2518281 -0.1978016 0.2284787 0.2826853 0.2873235 0.3219979 0.3247895 0.3701995 0.3798425 0.4427500 0.4562333 0.4670795 0.4695159 0.4765052 0.5741267 0.5763076 0.6384977 0.6756464 0.7811648 0.8629451 0.8726854 0.9051161 0.9266065 0.9621810 0.9924676 1.0375502 1.0818699 1.1118906 1.1216564 1.1717750 1.1846330 1.1971436 1.2576657 1.2596255 1.2815906 1.2885827 1.3231201 1.3439639 1.3969929 1.4830096 1.4933216 1.6600483 1.7062585 1.7246030 1.7817978 1.8004942 1.8267855 1.8381649 1.8818703 1.8993766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.30000 0.94000 2785 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3826182 -3.3824102 -3.3800482 -3.3764609 -3.3759069 -2.0033044 -2.0032992 -2.0031903 -2.0031736 -2.0030977 -2.0030521 -2.0023225 -2.0022652 -2.0021756 -2.0021122 -1.4565211 -0.4111969 -0.3804192 -0.3693114 -0.2455314 -0.1998440 0.2233410 0.2737372 0.2909765 0.3258672 0.3281411 0.3683850 0.3829464 0.4382982 0.4529035 0.4633583 0.4665899 0.4748191 0.5719011 0.5752317 0.6325152 0.6686207 0.7852635 0.8610688 0.8697347 0.9083959 0.9226296 0.9474412 1.0013155 1.0420935 1.1008462 1.1305123 1.1335426 1.1744921 1.1996587 1.2021141 1.2522384 1.2697750 1.2877395 1.2924604 1.3335921 1.3493465 1.4048600 1.4625932 1.4720544 1.6649896 1.6971451 1.7134469 1.7972680 1.8174347 1.8324829 1.8530452 1.8863866 1.9186267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 642.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.32000 0.94000 2786 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850344 -3.3827615 -3.3822737 -3.3800183 -3.3764257 -3.3759389 -2.0033132 -2.0033033 -2.0031877 -2.0031687 -2.0030753 -2.0030347 -2.0023089 -2.0022718 -2.0021670 -2.0021077 -1.4559829 -0.4134078 -0.3780147 -0.3721181 -0.2395545 -0.2016088 0.2177780 0.2627327 0.2976386 0.3298192 0.3318435 0.3661977 0.3858399 0.4335132 0.4488473 0.4594268 0.4640274 0.4739105 0.5691052 0.5738040 0.6278993 0.6599497 0.7871683 0.8534244 0.8740173 0.9090645 0.9161774 0.9405403 1.0157993 1.0491789 1.1165324 1.1439311 1.1534088 1.1772010 1.2049296 1.2131706 1.2455246 1.2786873 1.2933148 1.3015913 1.3437765 1.3566985 1.4125358 1.4439058 1.4505607 1.6647783 1.6807056 1.7161419 1.8085610 1.8164000 1.8397209 1.8672874 1.9047724 1.9429536 1.9969658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.34000 0.94000 2787 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850714 -3.3831128 -3.3819293 -3.3799881 -3.3763905 -3.3759711 -2.0033175 -2.0033012 -2.0031786 -2.0031653 -2.0030334 -2.0029817 -2.0022937 -2.0022707 -2.0021487 -2.0020951 -1.4554469 -0.4151231 -0.3757539 -0.3749901 -0.2340005 -0.2030454 0.2124692 0.2521114 0.3043409 0.3336145 0.3358189 0.3639119 0.3884079 0.4286365 0.4443283 0.4553684 0.4619623 0.4735768 0.5653399 0.5720260 0.6243948 0.6493216 0.7878137 0.8483012 0.8793134 0.8988570 0.9129123 0.9455321 1.0336332 1.0584442 1.1284390 1.1578945 1.1729947 1.1803798 1.2091348 1.2214733 1.2387056 1.2823403 1.2979302 1.3163789 1.3534246 1.3662747 1.4183040 1.4283941 1.4337869 1.6486708 1.6810769 1.7208427 1.8038409 1.8194903 1.8428742 1.8888575 1.9210553 1.9561733 1.9779043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.36000 0.94000 2788 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851087 -3.3834590 -3.3815917 -3.3799590 -3.3763558 -3.3760029 -2.0033239 -2.0033071 -2.0031762 -2.0031656 -2.0030254 -2.0029788 -2.0022983 -2.0022917 -2.0021486 -2.0020960 -1.4549216 -0.4163442 -0.3779537 -0.3736202 -0.2289613 -0.2041255 0.2078488 0.2420737 0.3105534 0.3371143 0.3396117 0.3620765 0.3905282 0.4238474 0.4396190 0.4513150 0.4605002 0.4736123 0.5604472 0.5698966 0.6213233 0.6368265 0.7883852 0.8469866 0.8842603 0.8875573 0.9097294 0.9571059 1.0527612 1.0697679 1.1377286 1.1712157 1.1808247 1.1907640 1.2132805 1.2252156 1.2325370 1.2824424 1.3015243 1.3282124 1.3645185 1.3768076 1.4047469 1.4287481 1.4332911 1.6296530 1.6868488 1.7261816 1.7895495 1.8276996 1.8388693 1.9067006 1.9310839 1.9494244 1.9712990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.38000 0.94000 2789 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851448 -3.3837955 -3.3812654 -3.3799311 -3.3763219 -3.3760338 -2.0033424 -2.0033029 -2.0031811 -2.0031683 -2.0030222 -2.0029818 -2.0023252 -2.0022973 -2.0021387 -2.0020938 -1.4544152 -0.4170811 -0.3809008 -0.3717256 -0.2245092 -0.2048410 0.2042018 0.2327309 0.3159573 0.3399221 0.3425496 0.3617452 0.3921084 0.4193063 0.4349766 0.4474030 0.4597496 0.4738795 0.5545694 0.5673168 0.6177814 0.6230485 0.7899783 0.8496162 0.8764949 0.8905702 0.9075037 0.9713683 1.0709241 1.0836965 1.1456802 1.1817560 1.1821773 1.1994707 1.2158283 1.2254690 1.2304130 1.2806602 1.3050810 1.3324892 1.3714781 1.3799294 1.4038981 1.4364818 1.4446540 1.6125861 1.6941094 1.7316084 1.7745340 1.8223385 1.8367547 1.9089640 1.9347455 1.9557488 1.9613875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.40000 0.94000 2790 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851790 -3.3841153 -3.3809552 -3.3799044 -3.3762900 -3.3760631 -2.0033576 -2.0033134 -2.0031801 -2.0031733 -2.0030123 -2.0029803 -2.0023333 -2.0022997 -2.0021391 -2.0020888 -1.4539354 -0.4173541 -0.3838322 -0.3700646 -0.2206930 -0.2052075 0.2017018 0.2241654 0.3203380 0.3405633 0.3450846 0.3638952 0.3931270 0.4151600 0.4305952 0.4437658 0.4597769 0.4742694 0.5479956 0.5639524 0.6087188 0.6133226 0.7932521 0.8556861 0.8697347 0.8927286 0.9092491 0.9867050 1.0866639 1.0999538 1.1527672 1.1802645 1.1897720 1.2012669 1.2118005 1.2248634 1.2338497 1.2790155 1.3093241 1.3349194 1.3531481 1.3926665 1.4239434 1.4465835 1.4644424 1.5983346 1.7025486 1.7359113 1.7604745 1.7987878 1.8439066 1.8986638 1.9284093 1.9533298 1.9787029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 989.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.28000 0.42000 0.94000 2791 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852109 -3.3844146 -3.3806656 -3.3798791 -3.3762603 -3.3760905 -2.0033735 -2.0033112 -2.0031735 -2.0031713 -2.0029825 -2.0029618 -2.0023300 -2.0022971 -2.0021329 -2.0020727 -1.4534895 -0.4171917 -0.3867239 -0.3686495 -0.2175332 -0.2052614 0.2004219 0.2164417 0.3235399 0.3388022 0.3477865 0.3681163 0.3936357 0.4115664 0.4265989 0.4405421 0.4605830 0.4747069 0.5410193 0.5590244 0.5956364 0.6074011 0.7980753 0.8621784 0.8691282 0.8913985 0.9156625 1.0021830 1.1009114 1.1151258 1.1591787 1.1754811 1.1921524 1.2002270 1.2081130 1.2188885 1.2389020 1.2796168 1.3112286 1.3359333 1.3425655 1.4039449 1.4459973 1.4600894 1.4905538 1.5872238 1.7115097 1.7339571 1.7521542 1.7720156 1.8502106 1.8838140 1.9114047 1.9621618 1.9951108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.44000 0.94000 2792 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852398 -3.3846865 -3.3804024 -3.3798562 -3.3762329 -3.3761154 -2.0033775 -2.0033144 -2.0031710 -2.0031671 -2.0029584 -2.0029502 -2.0023437 -2.0023085 -2.0021338 -2.0020788 -1.4530840 -0.4166296 -0.3895583 -0.3674786 -0.2150219 -0.2050544 0.2003349 0.2096105 0.3254600 0.3359795 0.3503215 0.3732532 0.3937737 0.4087376 0.4230321 0.4379115 0.4621087 0.4751117 0.5338910 0.5513166 0.5853408 0.6005957 0.8033598 0.8646055 0.8789618 0.8895439 0.9241840 1.0170407 1.1138290 1.1245575 1.1644945 1.1672637 1.1889461 1.1992305 1.2051506 1.2147390 1.2407565 1.2824872 1.3014058 1.3372307 1.3506379 1.4130185 1.4641148 1.4790654 1.5207848 1.5796803 1.7145746 1.7252201 1.7450731 1.7555351 1.8535044 1.8690072 1.8955352 1.9715768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.46000 0.94000 2793 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3849282 -3.3801686 -3.3798352 -3.3762090 -3.3761376 -2.0033847 -2.0033243 -2.0031688 -2.0031668 -2.0029428 -2.0029331 -2.0023619 -2.0023421 -2.0021378 -2.0020833 -1.4527250 -0.4157094 -0.3923220 -0.3665392 -0.2131228 -0.2046488 0.2012861 0.2037342 0.3260785 0.3329171 0.3525688 0.3782992 0.3936986 0.4069968 0.4198893 0.4361076 0.4642671 0.4754011 0.5268116 0.5404403 0.5787244 0.5934895 0.8075895 0.8703575 0.8843565 0.8961468 0.9334634 1.0301786 1.1177877 1.1306342 1.1561117 1.1696585 1.1861722 1.1972002 1.2027702 1.2141548 1.2401675 1.2858723 1.2866188 1.3457246 1.3638044 1.4204100 1.4785762 1.5000725 1.5534010 1.5760674 1.7015662 1.7094949 1.7418004 1.7578372 1.8485644 1.8563929 1.8884726 1.9773477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.48000 0.94000 2794 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852889 -3.3851366 -3.3799677 -3.3798178 -3.3761884 -3.3761569 -2.0033954 -2.0033358 -2.0031717 -2.0031673 -2.0029423 -2.0029261 -2.0023667 -2.0023457 -2.0021381 -2.0020810 -1.4524176 -0.4144761 -0.3950052 -0.3658108 -0.2117722 -0.2041158 0.1987169 0.2031608 0.3255202 0.3300371 0.3544992 0.3823441 0.3935479 0.4067158 0.4171510 0.4355113 0.4669197 0.4754540 0.5198777 0.5278305 0.5748628 0.5867161 0.8099682 0.8794467 0.8842805 0.9120295 0.9428481 1.0399660 1.1053752 1.1419573 1.1447522 1.1743079 1.1819527 1.1984304 1.2010471 1.2147466 1.2382811 1.2712501 1.2905883 1.3558510 1.3810389 1.4271987 1.4897135 1.5186471 1.5761606 1.5876456 1.6840844 1.6876861 1.7466880 1.7632046 1.8373368 1.8455165 1.8910687 1.9763488 1.9918937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.50000 0.94000 2795 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853074 -3.3853073 -3.3798042 -3.3798034 -3.3761727 -3.3761717 -2.0034164 -2.0033401 -2.0031777 -2.0031674 -2.0029325 -2.0029224 -2.0023785 -2.0023606 -2.0021357 -2.0020840 -1.4521663 -0.4129767 -0.3976001 -0.3652691 -0.2108783 -0.2035397 0.1947527 0.2054403 0.3241559 0.3275169 0.3560980 0.3847524 0.3934079 0.4078681 0.4148311 0.4366776 0.4699275 0.4750400 0.5124848 0.5159575 0.5725555 0.5808163 0.8108382 0.8799566 0.8963324 0.9296335 0.9519502 1.0441047 1.0871759 1.1347357 1.1531541 1.1742491 1.1807760 1.1989262 1.2026325 1.2148485 1.2348823 1.2588066 1.2942747 1.3650652 1.4017450 1.4345132 1.4959735 1.5312971 1.5813212 1.6203142 1.6631448 1.6736179 1.7463024 1.7730522 1.8240766 1.8380055 1.8973270 1.9600237 1.9844295 1.9898158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 758.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.52000 0.94000 2796 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854376 -3.3853211 -3.3797924 -3.3796789 -3.3761851 -3.3761585 -2.0034251 -2.0033418 -2.0031843 -2.0031678 -2.0029254 -2.0029186 -2.0023905 -2.0023687 -2.0021393 -2.0020809 -1.4519747 -0.4112598 -0.4000968 -0.3648890 -0.2103338 -0.2030098 0.1917649 0.2077836 0.3225574 0.3253924 0.3573369 0.3857136 0.3933121 0.4095788 0.4129928 0.4402029 0.4727330 0.4739372 0.5023793 0.5087704 0.5711371 0.5761587 0.8109167 0.8786274 0.9125096 0.9463199 0.9615416 1.0406970 1.0676674 1.1277120 1.1628880 1.1719733 1.1838561 1.1967618 1.2066707 1.2150361 1.2285262 1.2504846 1.2972264 1.3722068 1.4247083 1.4431614 1.4968131 1.5345529 1.5893309 1.6432867 1.6505335 1.6670185 1.7446730 1.7837636 1.8120642 1.8297074 1.9043825 1.9406183 1.9687808 1.9874491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1263.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.40000 0.54000 0.94000 2797 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853307 -3.3797849 -3.3795926 -3.3761926 -3.3761498 -2.0034035 -2.0033409 -2.0031797 -2.0031631 -2.0029227 -2.0029206 -2.0023904 -2.0023546 -2.0021422 -2.0020801 -1.4518455 -0.4093850 -0.4024700 -0.3646491 -0.2100358 -0.2026075 0.1897705 0.2097122 0.3212228 0.3237863 0.3581833 0.3859316 0.3932607 0.4107654 0.4118112 0.4461290 0.4697255 0.4762363 0.4940679 0.5039484 0.5703035 0.5729662 0.8107353 0.8776467 0.9286081 0.9554571 0.9763108 1.0305369 1.0497238 1.1234768 1.1707500 1.1745228 1.1862231 1.1937205 1.2097648 1.2149938 1.2199991 1.2466551 1.2992654 1.3771283 1.4466498 1.4541916 1.4931712 1.5274694 1.5983064 1.6297432 1.6641716 1.6725421 1.7498735 1.7925108 1.8036534 1.8152060 1.9114962 1.9295283 1.9542988 1.9805727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.56000 0.94000 2798 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855702 -3.3853353 -3.3797811 -3.3795499 -3.3761968 -3.3761455 -2.0033986 -2.0033424 -2.0031835 -2.0031649 -2.0029267 -2.0029081 -2.0023987 -2.0023557 -2.0021446 -2.0020781 -1.4517804 -0.4075280 -0.4045694 -0.3645333 -0.2099073 -0.2023914 0.1887715 0.2108036 0.3204684 0.3229142 0.3586136 0.3859208 0.3932407 0.4107577 0.4117534 0.4534535 0.4634325 0.4781788 0.4900987 0.5010925 0.5699136 0.5713457 0.8105831 0.8771405 0.9411153 0.9560576 0.9952860 1.0152889 1.0383469 1.1213511 1.1757240 1.1792328 1.1871228 1.1904447 1.2097066 1.2141741 1.2151782 1.2452713 1.3002792 1.3794857 1.4573594 1.4711277 1.4873745 1.5157163 1.6067322 1.6189728 1.6708232 1.6759799 1.7668898 1.7932270 1.7974053 1.7998022 1.9165559 1.9281399 1.9433887 1.9736415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.12000 0.96000 2799 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848278 -3.3848165 -3.3801767 -3.3801652 -3.3766941 -3.3756908 -2.0032287 -2.0031820 -2.0031668 -2.0031627 -2.0031376 -2.0030609 -2.0022778 -2.0022404 -2.0021352 -2.0021254 -1.4601408 -0.3984950 -0.3748811 -0.3567861 -0.2989526 -0.1807605 0.2082022 0.3002809 0.3027385 0.3111996 0.3574502 0.3631487 0.3745176 0.4566246 0.4572466 0.4917826 0.5019109 0.5033380 0.5572651 0.6105953 0.7060025 0.7112953 0.7137511 0.8360279 0.8630732 0.8776616 0.9257921 0.9644075 0.9779336 1.0017003 1.0739090 1.1259198 1.1261225 1.1519187 1.1597682 1.1804976 1.1956902 1.2095598 1.2570271 1.2705947 1.2996792 1.3582560 1.3695817 1.5308477 1.5802268 1.5871091 1.5947978 1.6251542 1.6648629 1.6718352 1.8106135 1.9181952 1.9752443 1.9911371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.14000 0.96000 2800 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848388 -3.3846746 -3.3803197 -3.3801579 -3.3766787 -3.3757050 -2.0032278 -2.0031912 -2.0031679 -2.0031596 -2.0031429 -2.0030602 -2.0022750 -2.0022382 -2.0021435 -2.0021272 -1.4598990 -0.3972434 -0.3794774 -0.3568304 -0.2942460 -0.1822869 0.2123439 0.2972853 0.3031889 0.3116014 0.3570155 0.3595248 0.3739685 0.4562718 0.4579469 0.4898692 0.4971394 0.5001795 0.5614044 0.6056868 0.6977524 0.7088936 0.7187048 0.8417640 0.8670688 0.8794477 0.9398292 0.9635289 0.9779004 1.0144859 1.0641869 1.1011262 1.1274059 1.1504765 1.1595115 1.1755863 1.2035530 1.2153850 1.2621244 1.2758293 1.3010797 1.3460668 1.3674904 1.5381753 1.5811019 1.5983327 1.6135648 1.6355000 1.6801099 1.6862232 1.7923111 1.9234757 1.9510362 1.9759649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.16000 0.96000 2801 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848593 -3.3844898 -3.3805074 -3.3801418 -3.3766595 -3.3757232 -2.0032406 -2.0032019 -2.0031811 -2.0031676 -2.0031502 -2.0030669 -2.0022940 -2.0022856 -2.0021568 -2.0021392 -1.4595952 -0.3956823 -0.3841564 -0.3575128 -0.2887524 -0.1841433 0.2172601 0.2925271 0.3047470 0.3126863 0.3485983 0.3619367 0.3741299 0.4556116 0.4588576 0.4875100 0.4919591 0.4967844 0.5650680 0.6004876 0.6863483 0.7052921 0.7285620 0.8450446 0.8699929 0.8864860 0.9551378 0.9601424 0.9790890 1.0295332 1.0564623 1.0781341 1.1296878 1.1372182 1.1597151 1.1761989 1.2135617 1.2216029 1.2677880 1.2804004 1.2998560 1.3363007 1.3695072 1.5392423 1.5750777 1.6107745 1.6425953 1.6489908 1.6902842 1.7093255 1.7752224 1.9206607 1.9252317 1.9689280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.18000 0.96000 2802 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848837 -3.3842697 -3.3807305 -3.3801228 -3.3766370 -3.3757442 -2.0032458 -2.0032112 -2.0031898 -2.0031667 -2.0031557 -2.0030743 -2.0023058 -2.0022858 -2.0021653 -2.0021370 -1.4592345 -0.3938630 -0.3887440 -0.3587331 -0.2827028 -0.1862569 0.2225432 0.2872948 0.3067769 0.3142555 0.3386774 0.3646247 0.3744524 0.4547220 0.4596553 0.4847900 0.4868310 0.4930538 0.5680258 0.5953438 0.6752402 0.7010082 0.7395074 0.8471517 0.8735856 0.8940311 0.9520930 0.9742444 0.9823890 1.0351476 1.0505952 1.0691070 1.1186253 1.1337482 1.1598735 1.1799659 1.2221603 1.2296993 1.2738459 1.2852834 1.2952361 1.3325227 1.3729482 1.5357573 1.5655614 1.6226669 1.6671412 1.6761037 1.7016874 1.7302836 1.7624880 1.8888252 1.9168807 1.9727864 1.9825471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.20000 0.96000 2803 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849119 -3.3840176 -3.3809864 -3.3801006 -3.3766112 -3.3757680 -2.0032569 -2.0032318 -2.0031834 -2.0031683 -2.0031472 -2.0030935 -2.0023228 -2.0022736 -2.0021834 -2.0021262 -1.4588231 -0.3934036 -0.3915456 -0.3603967 -0.2762871 -0.1885452 0.2275182 0.2824571 0.3091241 0.3162042 0.3278640 0.3675178 0.3746232 0.4534718 0.4601059 0.4817905 0.4819332 0.4891207 0.5701991 0.5905314 0.6648089 0.6963036 0.7508406 0.8488159 0.8782447 0.8995072 0.9438350 0.9863777 0.9911770 1.0242994 1.0476307 1.0818820 1.1010116 1.1396078 1.1604806 1.1843809 1.2280628 1.2404899 1.2788736 1.2884677 1.2916837 1.3325782 1.3771614 1.5289943 1.5524884 1.6325897 1.6921589 1.7042785 1.7165171 1.7459543 1.7590436 1.8575851 1.9042880 1.9523850 1.9977746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.22000 0.96000 2804 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849426 -3.3837381 -3.3812690 -3.3800767 -3.3765828 -3.3757942 -2.0032791 -2.0032563 -2.0031758 -2.0031653 -2.0031381 -2.0030845 -2.0023234 -2.0022439 -2.0021822 -2.0021215 -1.4583677 -0.3974287 -0.3893935 -0.3624210 -0.2696617 -0.1909204 0.2311148 0.2791617 0.3108017 0.3171828 0.3188144 0.3705760 0.3744524 0.4516526 0.4599749 0.4774110 0.4786077 0.4851750 0.5715988 0.5862691 0.6552320 0.6913225 0.7619706 0.8503560 0.8826654 0.9026420 0.9347993 0.9870705 0.9960897 1.0262373 1.0459084 1.0900136 1.0994952 1.1486170 1.1621007 1.1888795 1.2332718 1.2511314 1.2816569 1.2828342 1.2996615 1.3347836 1.3819782 1.5192465 1.5359926 1.6411673 1.7100527 1.7221196 1.7424873 1.7580081 1.7681146 1.8312459 1.8931802 1.9296835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.24000 0.96000 2805 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3834366 -3.3815762 -3.3800507 -3.3765520 -3.3758226 -2.0032880 -2.0032753 -2.0031848 -2.0031714 -2.0031294 -2.0030829 -2.0023136 -2.0022498 -2.0021755 -2.0021189 -1.4578760 -0.4012271 -0.3869820 -0.3647348 -0.2629614 -0.1932935 0.2320673 0.2786953 0.3030066 0.3166046 0.3211829 0.3736127 0.3739200 0.4490628 0.4590383 0.4733250 0.4753453 0.4814655 0.5722858 0.5826651 0.6466333 0.6860618 0.7721924 0.8520937 0.8839072 0.9039363 0.9272778 0.9809156 0.9905765 1.0431599 1.0456089 1.0930181 1.1140329 1.1616861 1.1644897 1.1931440 1.2389232 1.2600740 1.2771519 1.2848886 1.3090853 1.3379042 1.3871054 1.5062968 1.5170285 1.6491478 1.7107486 1.7465171 1.7566023 1.7668749 1.7945045 1.8170807 1.8865796 1.9088943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.26000 0.96000 2806 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850108 -3.3831152 -3.3819027 -3.3800231 -3.3765192 -3.3758528 -2.0032915 -2.0032862 -2.0031874 -2.0031724 -2.0031167 -2.0030603 -2.0023155 -2.0022559 -2.0021720 -2.0021168 -1.4573561 -0.4046373 -0.3844765 -0.3672752 -0.2563077 -0.1955759 0.2299214 0.2814552 0.2913820 0.3200342 0.3240488 0.3725927 0.3769319 0.4456312 0.4571510 0.4695138 0.4721198 0.4783336 0.5723497 0.5796461 0.6391487 0.6803237 0.7806762 0.8545167 0.8785282 0.9054396 0.9229038 0.9676917 0.9899909 1.0439033 1.0669760 1.1066465 1.1253101 1.1667509 1.1785078 1.1974518 1.2464195 1.2625416 1.2783598 1.2872455 1.3193759 1.3417433 1.3923790 1.4891507 1.4977156 1.6567137 1.7106851 1.7334295 1.7774705 1.7876800 1.8164984 1.8254005 1.8867097 1.8944200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.28000 0.96000 2807 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850476 -3.3827815 -3.3822430 -3.3799942 -3.3764851 -3.3758842 -2.0032981 -2.0032946 -2.0031905 -2.0031694 -2.0031050 -2.0030434 -2.0023111 -2.0022618 -2.0021657 -2.0021140 -1.4568164 -0.4076140 -0.3819438 -0.3699861 -0.2498163 -0.1976857 0.2255369 0.2791566 0.2871403 0.3240593 0.3271675 0.3708449 0.3800771 0.4414604 0.4542902 0.4656292 0.4690479 0.4760952 0.5718863 0.5768995 0.6329414 0.6736884 0.7866642 0.8581050 0.8685491 0.9084695 0.9194894 0.9508553 0.9976847 1.0473363 1.0891195 1.1256670 1.1344454 1.1697003 1.1951281 1.2014165 1.2559615 1.2587094 1.2852542 1.2900504 1.3300830 1.3465588 1.3974581 1.4684575 1.4788995 1.6635807 1.7055994 1.7166937 1.7951654 1.8095775 1.8230144 1.8443601 1.8870879 1.9047189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.30000 0.96000 2808 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3825919 -3.3824393 -3.3799646 -3.3764500 -3.3759161 -2.0033055 -2.0032989 -2.0031889 -2.0031668 -2.0030825 -2.0030358 -2.0023107 -2.0022647 -2.0021663 -2.0021084 -1.4562656 -0.4101289 -0.3794462 -0.3728164 -0.2435982 -0.1995499 0.2201280 0.2677052 0.2935279 0.3284026 0.3305207 0.3686158 0.3830925 0.4368018 0.4505758 0.4614897 0.4662467 0.4747861 0.5709727 0.5739418 0.6281220 0.6656229 0.7899203 0.8575784 0.8643281 0.9102425 0.9148925 0.9375537 1.0116648 1.0532943 1.1101751 1.1429902 1.1466750 1.1731394 1.2047281 1.2091839 1.2524257 1.2680785 1.2922495 1.2955276 1.3408826 1.3527872 1.4022114 1.4479396 1.4591560 1.6673128 1.6865204 1.7178167 1.8064068 1.8223769 1.8308712 1.8504894 1.9055927 1.9288646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.32000 0.96000 2809 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851227 -3.3829448 -3.3820947 -3.3799354 -3.3764149 -3.3759484 -2.0033184 -2.0033070 -2.0031883 -2.0031714 -2.0030777 -2.0030301 -2.0023113 -2.0023091 -2.0021644 -2.0021162 -1.4557126 -0.4121671 -0.3770468 -0.3757160 -0.2377595 -0.2011101 0.2145906 0.2565655 0.3003544 0.3327695 0.3341576 0.3660916 0.3858675 0.4319120 0.4462336 0.4571519 0.4638294 0.4741928 0.5692711 0.5706678 0.6245548 0.6556638 0.7910514 0.8504348 0.8709419 0.9042064 0.9082062 0.9373148 1.0295360 1.0612138 1.1285391 1.1521676 1.1659187 1.1779145 1.2080712 1.2185502 1.2459512 1.2763844 1.2980089 1.3075502 1.3506376 1.3607372 1.4061867 1.4314741 1.4385574 1.6546431 1.6832692 1.7221179 1.8104303 1.8175568 1.8390028 1.8695966 1.9273172 1.9559535 1.9939070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.34000 0.96000 2810 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851599 -3.3832938 -3.3817528 -3.3799054 -3.3763798 -3.3759802 -2.0033194 -2.0033029 -2.0031756 -2.0031684 -2.0030368 -2.0029798 -2.0023114 -2.0022914 -2.0021468 -2.0021013 -1.4551662 -0.4137241 -0.3786616 -0.3747789 -0.2323984 -0.2023244 0.2095006 0.2459755 0.3069288 0.3367028 0.3381461 0.3636727 0.3882938 0.4270041 0.4415528 0.4527694 0.4619450 0.4740798 0.5650074 0.5686521 0.6217047 0.6436679 0.7912793 0.8469302 0.8785887 0.8915361 0.9038247 0.9462467 1.0495272 1.0709255 1.1426609 1.1631683 1.1759280 1.1896681 1.2118338 1.2247801 1.2404163 1.2792013 1.3030822 1.3241941 1.3596292 1.3699615 1.4067070 1.4202213 1.4251207 1.6348401 1.6896222 1.7277147 1.7979540 1.8226347 1.8445087 1.8930140 1.9422964 1.9627528 1.9765943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.36000 0.96000 2811 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851968 -3.3836363 -3.3814204 -3.3798768 -3.3763456 -3.3760117 -2.0033388 -2.0033078 -2.0031825 -2.0031722 -2.0030297 -2.0029824 -2.0023228 -2.0022960 -2.0021480 -2.0020984 -1.4546348 -0.4148083 -0.3815925 -0.3727115 -0.2275995 -0.2031740 0.2052298 0.2360505 0.3128450 0.3401108 0.3417124 0.3622030 0.3902571 0.4222379 0.4368055 0.4484757 0.4606689 0.4742605 0.5592710 0.5667995 0.6187057 0.6299276 0.7919165 0.8476160 0.8784977 0.8880317 0.9002281 0.9584984 1.0698594 1.0822064 1.1525897 1.1748246 1.1793232 1.1997898 1.2154695 1.2273400 1.2375424 1.2782159 1.3074047 1.3347001 1.3716080 1.3767664 1.3959763 1.4193944 1.4305140 1.6164366 1.6975664 1.7338310 1.7827859 1.8276419 1.8429087 1.9113262 1.9422411 1.9540710 1.9692980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.38000 0.96000 2812 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852321 -3.3839649 -3.3811016 -3.3798495 -3.3763125 -3.3760418 -2.0033470 -2.0033102 -2.0031850 -2.0031744 -2.0030194 -2.0029809 -2.0023289 -2.0023001 -2.0021378 -2.0020918 -1.4541268 -0.4154359 -0.3844875 -0.3708655 -0.2234263 -0.2036613 0.2020181 0.2268796 0.3178317 0.3421233 0.3443438 0.3630704 0.3916986 0.4177643 0.4322387 0.4444062 0.4601047 0.4746170 0.5527349 0.5645232 0.6143812 0.6155381 0.7939116 0.8522593 0.8704217 0.8906267 0.9022902 0.9723862 1.0883203 1.0957799 1.1602677 1.1809020 1.1849497 1.2022842 1.2147569 1.2267306 1.2412515 1.2763005 1.3119805 1.3379581 1.3622003 1.3876788 1.4057244 1.4264720 1.4462479 1.6006516 1.7065711 1.7394866 1.7683270 1.8228333 1.8390340 1.9144488 1.9315382 1.9574251 1.9677512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 884.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.40000 0.96000 2813 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852653 -3.3842755 -3.3808011 -3.3798233 -3.3762815 -3.3760702 -2.0033715 -2.0033083 -2.0031744 -2.0031714 -2.0029884 -2.0029619 -2.0023292 -2.0022968 -2.0021321 -2.0020760 -1.4536497 -0.4156330 -0.3873194 -0.3692612 -0.2199154 -0.2038116 0.1999976 0.2185334 0.3216947 0.3410670 0.3472123 0.3667468 0.3926131 0.4137250 0.4280109 0.4406876 0.4603019 0.4750619 0.5457060 0.5613082 0.6003327 0.6096294 0.7974470 0.8598520 0.8660406 0.8878711 0.9109680 0.9870865 1.1029979 1.1113495 1.1668826 1.1804462 1.1919000 1.2005285 1.2108773 1.2213319 1.2471143 1.2760487 1.3154502 1.3409979 1.3462230 1.3966722 1.4282964 1.4389723 1.4690042 1.5878491 1.7164223 1.7403336 1.7585492 1.8007603 1.8434452 1.9031529 1.9168670 1.9591910 1.9845560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.42000 0.96000 2814 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852964 -3.3845610 -3.3805249 -3.3797993 -3.3762526 -3.3760965 -2.0033766 -2.0033194 -2.0031722 -2.0031708 -2.0029789 -2.0029626 -2.0023479 -2.0023109 -2.0021356 -2.0020860 -1.4532109 -0.4154334 -0.3900679 -0.3679052 -0.2170728 -0.2036716 0.1991999 0.2110682 0.3243074 0.3383100 0.3499815 0.3721008 0.3930893 0.4102919 0.4242060 0.4374740 0.4612542 0.4755191 0.5384335 0.5559832 0.5874306 0.6032588 0.8017084 0.8635901 0.8726852 0.8845812 0.9210720 1.0019253 1.1157232 1.1234466 1.1726209 1.1761877 1.1928719 1.1983457 1.2064139 1.2152859 1.2498015 1.2785356 1.3084163 1.3407859 1.3501330 1.4026743 1.4487077 1.4589858 1.4966160 1.5781750 1.7234878 1.7319536 1.7592221 1.7749109 1.8480698 1.8866972 1.8993780 1.9673302 1.9977837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.44000 0.96000 2815 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853244 -3.3848188 -3.3802758 -3.3797774 -3.3762270 -3.3761202 -2.0033790 -2.0033299 -2.0031731 -2.0031674 -2.0029527 -2.0029465 -2.0023623 -2.0023434 -2.0021369 -2.0020884 -1.4528168 -0.4148763 -0.3927176 -0.3667920 -0.2148709 -0.2033036 0.1995497 0.2045332 0.3256239 0.3350085 0.3524604 0.3779416 0.3932650 0.4077478 0.4208332 0.4349553 0.4629179 0.4759243 0.5311265 0.5469482 0.5784320 0.5963067 0.8052822 0.8682249 0.8803697 0.8873349 0.9314666 1.0162177 1.1228490 1.1304798 1.1680583 1.1778678 1.1900697 1.1968817 1.2026257 1.2132457 1.2493258 1.2827204 1.2926300 1.3482251 1.3618951 1.4080985 1.4659590 1.4826707 1.5276259 1.5718754 1.7118062 1.7300566 1.7545788 1.7641932 1.8486674 1.8704328 1.8863340 1.9747466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.46000 0.96000 2816 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853486 -3.3850444 -3.3800578 -3.3797582 -3.3762048 -3.3761407 -2.0033875 -2.0033346 -2.0031712 -2.0031664 -2.0029416 -2.0029283 -2.0023657 -2.0023454 -2.0021365 -2.0020817 -1.4524731 -0.4140056 -0.3952585 -0.3659064 -0.2132510 -0.2027835 0.1989268 0.2009035 0.3257095 0.3317237 0.3546086 0.3832194 0.3932921 0.4065533 0.4178677 0.4334369 0.4652177 0.4761918 0.5239447 0.5345277 0.5734422 0.5894192 0.8072516 0.8764342 0.8795638 0.9028394 0.9416574 1.0289017 1.1135577 1.1414016 1.1574065 1.1825437 1.1860444 1.1974517 1.2001221 1.2140825 1.2470672 1.2764497 1.2875362 1.3574893 1.3779823 1.4147886 1.4812217 1.5048130 1.5605369 1.5694573 1.6954645 1.7102372 1.7571034 1.7669189 1.8398452 1.8570629 1.8844738 1.9782965 1.9901873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.48000 0.96000 2817 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853690 -3.3852345 -3.3798756 -3.3797424 -3.3761861 -3.3761583 -2.0034070 -2.0033397 -2.0031782 -2.0031679 -2.0029416 -2.0029223 -2.0023759 -2.0023623 -2.0021395 -2.0020851 -1.4521851 -0.4128662 -0.3976853 -0.3652274 -0.2121285 -0.2021954 0.1943498 0.2028954 0.3248001 0.3287528 0.3564050 0.3868123 0.3932787 0.4071783 0.4152991 0.4334553 0.4680314 0.4761818 0.5169173 0.5209560 0.5707512 0.5831842 0.8078001 0.8753519 0.8922474 0.9205330 0.9511093 1.0384565 1.0959297 1.1459194 1.1521070 1.1782541 1.1881370 1.1983142 1.2013848 1.2149122 1.2432073 1.2625343 1.2919159 1.3650375 1.3979016 1.4239002 1.4925203 1.5228425 1.5710175 1.5942801 1.6795835 1.6860915 1.7572134 1.7744693 1.8253931 1.8474335 1.8905506 1.9650174 1.9857635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 987.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.38000 0.50000 0.96000 2818 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853854 -3.3853849 -3.3797310 -3.3797296 -3.3761725 -3.3761712 -2.0034351 -2.0033424 -2.0031862 -2.0031680 -2.0029208 -2.0029147 -2.0023922 -2.0023772 -2.0021347 -2.0020833 -1.4519566 -0.4115020 -0.3999951 -0.3647312 -0.2114026 -0.2016254 0.1907644 0.2051947 0.3233187 0.3262471 0.3578344 0.3883421 0.3932802 0.4091328 0.4131739 0.4358228 0.4712174 0.4755711 0.5070142 0.5111718 0.5691951 0.5780330 0.8075877 0.8735775 0.9085646 0.9394998 0.9591902 1.0429571 1.0752424 1.1356607 1.1611035 1.1732555 1.1918631 1.1968096 1.2058021 1.2151437 1.2357476 1.2535610 1.2956134 1.3700286 1.4207899 1.4355062 1.4981058 1.5335480 1.5774224 1.6262072 1.6620494 1.6693192 1.7518114 1.7846384 1.8110996 1.8383021 1.8998751 1.9455260 1.9868297 1.9920941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.52000 0.96000 2819 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854947 -3.3853966 -3.3797203 -3.3796245 -3.3761824 -3.3761595 -2.0034206 -2.0033346 -2.0031824 -2.0031639 -2.0029150 -2.0029121 -2.0023915 -2.0023595 -2.0021241 -2.0020757 -1.4517911 -0.4099564 -0.4021834 -0.3643954 -0.2109721 -0.2011536 0.1881963 0.2073332 0.3217901 0.3243009 0.3588737 0.3886307 0.3933034 0.4107683 0.4117281 0.4410869 0.4732855 0.4746607 0.4959245 0.5054480 0.5682680 0.5742330 0.8071466 0.8722679 0.9256315 0.9572830 0.9666883 1.0404128 1.0549358 1.1282588 1.1671397 1.1741231 1.1946588 1.1948337 1.2096361 1.2154832 1.2249273 1.2499030 1.2983957 1.3731825 1.4445536 1.4493183 1.4979572 1.5335750 1.5870802 1.6420067 1.6525497 1.6657728 1.7480680 1.7933689 1.7998314 1.8238702 1.9111302 1.9342447 1.9747688 1.9854470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.54000 0.96000 2820 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855610 -3.3854042 -3.3797148 -3.3795604 -3.3761884 -3.3761530 -2.0034096 -2.0033349 -2.0031817 -2.0031643 -2.0029202 -2.0029177 -2.0023919 -2.0023566 -2.0021298 -2.0020790 -1.4516909 -0.4082870 -0.4042248 -0.3642019 -0.2107517 -0.2008434 0.1866522 0.2088530 0.3206639 0.3230486 0.3595045 0.3885292 0.3933324 0.4103480 0.4120836 0.4487170 0.4679649 0.4774113 0.4891371 0.5012372 0.5677640 0.5719157 0.8067844 0.8714716 0.9412121 0.9618205 0.9836390 1.0263571 1.0430098 1.1239135 1.1704180 1.1795458 1.1919469 1.1963104 1.2115227 1.2151412 1.2159497 1.2484238 1.3000558 1.3748106 1.4592896 1.4705822 1.4936401 1.5232258 1.5984223 1.6254336 1.6642478 1.6717058 1.7540239 1.7924708 1.7991232 1.8026332 1.9226923 1.9327887 1.9616883 1.9751260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.56000 0.96000 2821 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855831 -3.3854065 -3.3797127 -3.3795387 -3.3761902 -3.3761510 -2.0034051 -2.0033348 -2.0031789 -2.0031625 -2.0029214 -2.0028929 -2.0023969 -2.0023563 -2.0021321 -2.0020771 -1.4516573 -0.4069776 -0.4056557 -0.3641387 -0.2106846 -0.2007352 0.1861373 0.2094039 0.3202495 0.3226173 0.3597174 0.3884570 0.3933456 0.4100195 0.4123306 0.4552529 0.4619011 0.4786255 0.4872232 0.4995651 0.5676047 0.5711421 0.8066493 0.8712049 0.9500831 0.9592413 1.0018799 1.0084013 1.0399791 1.1225079 1.1723984 1.1826601 1.1901077 1.1966710 1.2097507 1.2141959 1.2153390 1.2480173 1.3006113 1.3753036 1.4652405 1.4866277 1.4885270 1.5131253 1.6097392 1.6124166 1.6705964 1.6713016 1.7664518 1.7849527 1.7901370 1.8011286 1.9289017 1.9347703 1.9552078 1.9689754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 658.240 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.305 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.10000 0.98000 2822 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848798 -3.3848708 -3.3801224 -3.3801130 -3.3767065 -3.3756800 -2.0032621 -2.0031910 -2.0031685 -2.0031665 -2.0031430 -2.0030764 -2.0022917 -2.0022524 -2.0021423 -2.0021321 -1.4603355 -0.3994288 -0.3705452 -0.3570688 -0.3031509 -0.1794555 0.2046986 0.3004347 0.3045260 0.3112584 0.3557200 0.3675000 0.3755568 0.4560951 0.4573686 0.4933102 0.5058622 0.5066513 0.5531461 0.6145176 0.7075569 0.7151269 0.7154558 0.8277571 0.8600536 0.8787976 0.9135748 0.9636239 0.9776281 0.9919282 1.0844083 1.1354999 1.1404736 1.1464434 1.1601356 1.1851397 1.1924196 1.2027504 1.2519109 1.2646997 1.2968584 1.3664700 1.3781159 1.5215412 1.5666219 1.5821203 1.5861967 1.6152895 1.6464202 1.6643573 1.8297055 1.9130905 1.9957537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.12000 0.98000 2823 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848887 -3.3847469 -3.3802456 -3.3801058 -3.3766930 -3.3756920 -2.0032291 -2.0031848 -2.0031708 -2.0031624 -2.0031421 -2.0030610 -2.0022761 -2.0022442 -2.0021387 -2.0021258 -1.4601219 -0.3983327 -0.3749432 -0.3571609 -0.2986732 -0.1807693 0.2083978 0.3005863 0.3020240 0.3116351 0.3575429 0.3619324 0.3752051 0.4568010 0.4571037 0.4916653 0.5009958 0.5037771 0.5570965 0.6107609 0.6994955 0.7123178 0.7191339 0.8358964 0.8655585 0.8763057 0.9258821 0.9626368 0.9776663 1.0047952 1.0745267 1.1134514 1.1384629 1.1483437 1.1612028 1.1791109 1.1982635 1.2081260 1.2573804 1.2709616 1.2996605 1.3521857 1.3758584 1.5302150 1.5705225 1.5925510 1.6007167 1.6246439 1.6674935 1.6720174 1.8101917 1.9187917 1.9716614 1.9944681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.14000 0.98000 2824 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849067 -3.3845803 -3.3804138 -3.3800914 -3.3766757 -3.3757077 -2.0032326 -2.0031939 -2.0031688 -2.0031621 -2.0031410 -2.0030595 -2.0022786 -2.0022483 -2.0021476 -2.0021290 -1.4598427 -0.3969060 -0.3795557 -0.3578948 -0.2933037 -0.1824390 0.2130289 0.2961390 0.3033095 0.3126684 0.3539645 0.3597528 0.3755327 0.4564160 0.4579190 0.4895429 0.4956709 0.5004644 0.5607326 0.6064066 0.6878749 0.7090568 0.7273477 0.8409947 0.8720264 0.8781664 0.9406965 0.9583797 0.9788703 1.0210828 1.0662093 1.0888983 1.1397883 1.1426825 1.1570777 1.1786615 1.2074134 1.2129774 1.2637009 1.2764115 1.3007801 1.3386941 1.3774953 1.5329936 1.5666142 1.6042612 1.6283423 1.6366300 1.6814919 1.6917204 1.7903865 1.9242921 1.9419433 1.9793504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.16000 0.98000 2825 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849293 -3.3843781 -3.3806197 -3.3800734 -3.3766548 -3.3757277 -2.0032334 -2.0032070 -2.0031842 -2.0031707 -2.0031619 -2.0030850 -2.0023155 -2.0022699 -2.0021751 -2.0021264 -1.4595027 -0.3951787 -0.3841920 -0.3591635 -0.2873108 -0.1843978 0.2182750 0.2908171 0.3052460 0.3141555 0.3443513 0.3622603 0.3759938 0.4557350 0.4588220 0.4870179 0.4903600 0.4966584 0.5637679 0.6017585 0.6763885 0.7050660 0.7370534 0.8436974 0.8761853 0.8853771 0.9515198 0.9584149 0.9819277 1.0334840 1.0599549 1.0713073 1.1275099 1.1422340 1.1544162 1.1819934 1.2156715 1.2202468 1.2704310 1.2812221 1.2985826 1.3314381 1.3798080 1.5312447 1.5593911 1.6154941 1.6543768 1.6607855 1.6931547 1.7151179 1.7725888 1.9050597 1.9287542 1.9743054 1.9909101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.18000 0.98000 2826 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849548 -3.3841406 -3.3808601 -3.3800528 -3.3766304 -3.3757498 -2.0032303 -2.0032140 -2.0031893 -2.0031667 -2.0031545 -2.0030808 -2.0023223 -2.0022715 -2.0021780 -2.0021254 -1.4591075 -0.3931928 -0.3887064 -0.3608705 -0.2809033 -0.1865690 0.2236249 0.2854971 0.3075912 0.3160163 0.3336046 0.3650067 0.3763136 0.4547775 0.4594936 0.4841687 0.4852551 0.4925166 0.5661144 0.5970961 0.6656184 0.7005256 0.7476433 0.8450862 0.8808899 0.8924279 0.9442502 0.9765044 0.9863320 1.0265275 1.0560988 1.0771121 1.1093733 1.1459777 1.1542573 1.1862954 1.2205625 1.2317896 1.2767510 1.2870866 1.2931065 1.3300198 1.3830113 1.5264076 1.5488901 1.6252554 1.6791459 1.6926126 1.7089278 1.7349123 1.7593173 1.8715032 1.9191719 1.9656795 1.9862916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.20000 0.98000 2827 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849853 -3.3838748 -3.3811291 -3.3800298 -3.3766030 -3.3757750 -2.0032416 -2.0032332 -2.0031738 -2.0031675 -2.0031449 -2.0030840 -2.0023180 -2.0022623 -2.0021800 -2.0021241 -1.4586638 -0.3930596 -0.3909260 -0.3629337 -0.2742458 -0.1888687 0.2282458 0.2810688 0.3101688 0.3181848 0.3222780 0.3679492 0.3763011 0.4533522 0.4597035 0.4804932 0.4810927 0.4882212 0.5677589 0.5926657 0.6557770 0.6955960 0.7586338 0.8457515 0.8859074 0.8975752 0.9356987 0.9890657 0.9916914 1.0161905 1.0541424 1.0941695 1.0963770 1.1514911 1.1553976 1.1904634 1.2248085 1.2436708 1.2810489 1.2864438 1.2951045 1.3317117 1.3863984 1.5189397 1.5347975 1.6341154 1.7078245 1.7113857 1.7363424 1.7488062 1.7556239 1.8397753 1.9063196 1.9417275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.22000 0.98000 2828 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3835839 -3.3814251 -3.3800045 -3.3765735 -3.3758025 -2.0032654 -2.0032497 -2.0031744 -2.0031705 -2.0031374 -2.0030712 -2.0023246 -2.0022529 -2.0021783 -2.0021194 -1.4581790 -0.3970369 -0.3885617 -0.3652832 -0.2674742 -0.1912081 0.2309237 0.2787827 0.3086089 0.3149963 0.3207101 0.3710197 0.3758215 0.4512374 0.4592147 0.4761776 0.4778788 0.4839988 0.5687624 0.5886611 0.6469813 0.6903742 0.7694724 0.8461139 0.8886164 0.9011663 0.9271709 0.9855708 0.9905485 1.0279169 1.0522950 1.0920134 1.1142677 1.1572332 1.1602337 1.1945506 1.2293027 1.2548035 1.2801165 1.2838935 1.3048318 1.3345794 1.3899202 1.5088498 1.5175960 1.6427460 1.7157822 1.7387779 1.7533185 1.7588322 1.7768598 1.8155078 1.8953317 1.9193161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.24000 0.98000 2829 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850522 -3.3832723 -3.3817427 -3.3799785 -3.3765418 -3.3758319 -2.0032889 -2.0032801 -2.0031898 -2.0031732 -2.0031301 -2.0030700 -2.0023169 -2.0022627 -2.0021727 -2.0021205 -1.4576609 -0.4006744 -0.3860577 -0.3678574 -0.2607082 -0.1935000 0.2305979 0.2797003 0.2971257 0.3179195 0.3234573 0.3741515 0.3747987 0.4482691 0.4578343 0.4722217 0.4746251 0.4802106 0.5692045 0.5851354 0.6393323 0.6847641 0.7793727 0.8467953 0.8849670 0.9043631 0.9207527 0.9742135 0.9881499 1.0495239 1.0516908 1.1016981 1.1293020 1.1597693 1.1731840 1.1983595 1.2345645 1.2631135 1.2767862 1.2859649 1.3152623 1.3382213 1.3931377 1.4946620 1.4993987 1.6513494 1.7157451 1.7423497 1.7686295 1.7736790 1.8084203 1.8117242 1.8896709 1.8999108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 897.794 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.26000 0.98000 2830 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850882 -3.3829438 -3.3820770 -3.3799507 -3.3765083 -3.3758627 -2.0032949 -2.0032910 -2.0031920 -2.0031744 -2.0031235 -2.0030477 -2.0023193 -2.0022897 -2.0021696 -2.0021250 -1.4571182 -0.4039062 -0.3834923 -0.3706002 -0.2540595 -0.1956588 0.2274043 0.2835251 0.2851790 0.3219142 0.3264481 0.3731514 0.3773308 0.4444692 0.4554747 0.4682664 0.4714551 0.4773062 0.5691786 0.5819198 0.6329585 0.6784580 0.7873042 0.8488013 0.8750239 0.9081865 0.9162481 0.9571360 0.9941041 1.0540203 1.0728308 1.1187394 1.1400404 1.1629415 1.1892383 1.2021368 1.2425566 1.2630473 1.2810856 1.2884413 1.3263530 1.3425603 1.3959818 1.4742464 1.4834459 1.6598857 1.7147445 1.7211548 1.7875591 1.7947424 1.8183195 1.8387901 1.8886216 1.8945079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.28000 0.98000 2831 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851251 -3.3826053 -3.3824225 -3.3799224 -3.3764736 -3.3758945 -2.0033018 -2.0032994 -2.0031941 -2.0031728 -2.0031083 -2.0030424 -2.0023248 -2.0023069 -2.0021724 -2.0021231 -1.4565596 -0.4066996 -0.3809274 -0.3734595 -0.2476378 -0.1976075 0.2224779 0.2730076 0.2896615 0.3263462 0.3296399 0.3709731 0.3804166 0.4400196 0.4521746 0.4639797 0.4684757 0.4755064 0.5687758 0.5786107 0.6279855 0.6709572 0.7923085 0.8531985 0.8635588 0.9099209 0.9136247 0.9398229 1.0070156 1.0589761 1.0960893 1.1387583 1.1483162 1.1669958 1.2041067 1.2054745 1.2536824 1.2582517 1.2890542 1.2919904 1.3377675 1.3479836 1.3980189 1.4526445 1.4663071 1.6670527 1.6946062 1.7193438 1.7978920 1.8166263 1.8313958 1.8429750 1.9023032 1.9118731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.30000 0.98000 2832 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851632 -3.3827738 -3.3822612 -3.3798921 -3.3764383 -3.3759264 -2.0033074 -2.0033019 -2.0031884 -2.0031721 -2.0030861 -2.0030341 -2.0023169 -2.0023052 -2.0021671 -2.0021179 -1.4559941 -0.4090343 -0.3784240 -0.3763863 -0.2415492 -0.1992802 0.2169321 0.2614170 0.2963970 0.3310638 0.3329970 0.3683651 0.3833499 0.4351911 0.4481114 0.4593957 0.4658090 0.4746223 0.5680653 0.5747220 0.6243751 0.6617263 0.7943278 0.8539104 0.8605329 0.9054502 0.9097044 0.9319921 1.0243609 1.0660553 1.1184072 1.1554186 1.1576682 1.1734848 1.2082444 1.2152641 1.2525658 1.2663046 1.2970483 1.2997129 1.3486043 1.3549714 1.3991178 1.4332021 1.4474413 1.6616685 1.6840352 1.7231880 1.8047678 1.8218691 1.8409852 1.8508172 1.9279756 1.9403220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.32000 0.98000 2833 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852010 -3.3831260 -3.3819172 -3.3798626 -3.3764031 -3.3759584 -2.0033174 -2.0033034 -2.0031756 -2.0031703 -2.0030521 -2.0030043 -2.0023178 -2.0022980 -2.0021544 -2.0021051 -1.4554306 -0.4109030 -0.3793400 -0.3760345 -0.2358958 -0.2006264 0.2115203 0.2503327 0.3031841 0.3357895 0.3365261 0.3656034 0.3860120 0.4302262 0.4435442 0.4546898 0.4635615 0.4743433 0.5670867 0.5699390 0.6217193 0.6504242 0.7944741 0.8481081 0.8698048 0.8967886 0.9002404 0.9377260 1.0442391 1.0747897 1.1386047 1.1623061 1.1684070 1.1867275 1.2112346 1.2225732 1.2476261 1.2735851 1.3038887 1.3148919 1.3577307 1.3636606 1.3987167 1.4201820 1.4279106 1.6414754 1.6905591 1.7285441 1.8065334 1.8123155 1.8501899 1.8741668 1.9498771 1.9697366 1.9893101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.34000 0.98000 2834 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852380 -3.3834726 -3.3815798 -3.3798329 -3.3763683 -3.3759903 -2.0033295 -2.0033087 -2.0031841 -2.0031754 -2.0030384 -2.0029833 -2.0023190 -2.0022938 -2.0021460 -2.0021000 -1.4548782 -0.4123092 -0.3822753 -0.3738135 -0.2307697 -0.2016150 0.2067278 0.2398752 0.3095162 0.3396727 0.3404935 0.3632794 0.3883001 0.4253003 0.4387707 0.4500362 0.4618514 0.4744426 0.5640371 0.5660458 0.6192294 0.6370932 0.7942970 0.8465878 0.8783671 0.8859281 0.8952533 0.9478395 1.0651227 1.0847879 1.1554278 1.1695885 1.1734944 1.1999410 1.2141954 1.2269266 1.2449012 1.2748480 1.3095118 1.3323349 1.3655599 1.3723263 1.3949154 1.4119566 1.4193017 1.6217233 1.6995316 1.7348899 1.7918967 1.8165912 1.8556690 1.8981505 1.9590847 1.9636392 1.9787931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1133.088 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.26000 0.36000 0.98000 2835 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852743 -3.3838087 -3.3812536 -3.3798047 -3.3763346 -3.3760211 -2.0033436 -2.0033087 -2.0031823 -2.0031759 -2.0030263 -2.0029805 -2.0023258 -2.0022971 -2.0021465 -2.0020952 -1.4543452 -0.4132671 -0.3851591 -0.3717976 -0.2262468 -0.2022371 0.2028688 0.2301404 0.3150486 0.3428257 0.3435229 0.3626848 0.3901199 0.4205718 0.4340589 0.4455639 0.4607702 0.4747637 0.5575470 0.5645285 0.6160191 0.6222120 0.7950523 0.8493238 0.8722747 0.8889132 0.8948457 0.9598642 1.0857595 1.0958004 1.1669415 1.1770466 1.1788946 1.2044899 1.2159098 1.2280424 1.2479697 1.2730566 1.3146205 1.3405574 1.3695507 1.3816888 1.3922697 1.4090358 1.4307350 1.6044590 1.7094487 1.7413121 1.7770138 1.8206383 1.8530509 1.9165638 1.9385310 1.9668082 1.9686498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.38000 0.98000 2836 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853087 -3.3841300 -3.3809433 -3.3797779 -3.3763027 -3.3760504 -2.0033705 -2.0033047 -2.0031805 -2.0031713 -2.0029943 -2.0029622 -2.0023283 -2.0022975 -2.0021310 -2.0020792 -1.4538401 -0.4138000 -0.3879601 -0.3700146 -0.2223790 -0.2025065 0.2001373 0.2212065 0.3195411 0.3430064 0.3464567 0.3652269 0.3914296 0.4161743 0.4296251 0.4413904 0.4603995 0.4752092 0.5504774 0.5625473 0.6065378 0.6115939 0.7972589 0.8558364 0.8659283 0.8851397 0.9058172 0.9731098 1.1042207 1.1079903 1.1744562 1.1794688 1.1880836 1.2032791 1.2135773 1.2243492 1.2548014 1.2718596 1.3192875 1.3436601 1.3536254 1.3915828 1.4098214 1.4182032 1.4502109 1.5900769 1.7202434 1.7445648 1.7656026 1.8194108 1.8429695 1.9189317 1.9222648 1.9619533 1.9758368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.40000 0.98000 2837 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853415 -3.3844273 -3.3806543 -3.3797529 -3.3762721 -3.3760779 -2.0033746 -2.0033219 -2.0031761 -2.0031711 -2.0029833 -2.0029651 -2.0023327 -2.0023004 -2.0021309 -2.0020734 -1.4533703 -0.4139400 -0.3906542 -0.3684787 -0.2191879 -0.2024596 0.1986228 0.2131370 0.3228280 0.3406137 0.3494132 0.3703557 0.3922676 0.4122540 0.4255886 0.4376668 0.4607794 0.4757025 0.5430963 0.5593601 0.5915064 0.6058023 0.8004296 0.8630223 0.8663343 0.8811716 0.9177165 0.9870893 1.1179081 1.1209429 1.1798012 1.1802954 1.1939399 1.1992590 1.2091952 1.2174080 1.2591268 1.2736923 1.3158911 1.3452203 1.3498240 1.3933071 1.4321607 1.4382302 1.4749697 1.5787110 1.7306638 1.7371961 1.7649909 1.8019923 1.8408602 1.9043744 1.9062764 1.9658687 1.9890900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.42000 0.98000 2838 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853710 -3.3846998 -3.3803912 -3.3797299 -3.3762450 -3.3761028 -2.0033783 -2.0033287 -2.0031745 -2.0031678 -2.0029683 -2.0029535 -2.0023507 -2.0023136 -2.0021314 -2.0020831 -1.4529430 -0.4137259 -0.3932220 -0.3671922 -0.2166612 -0.2021545 0.1983101 0.2059843 0.3248270 0.3372481 0.3520885 0.3766594 0.3927305 0.4090031 0.4219920 0.4345195 0.4619123 0.4761859 0.5356048 0.5531320 0.5794075 0.5991445 0.8033216 0.8662874 0.8768443 0.8793729 0.9295827 1.0012515 1.1261482 1.1309823 1.1765333 1.1854205 1.1935747 1.1966229 1.2041348 1.2128182 1.2593449 1.2780762 1.3004639 1.3512021 1.3599361 1.3959374 1.4506117 1.4643508 1.5037755 1.5702273 1.7214900 1.7405472 1.7693494 1.7783539 1.8431367 1.8869427 1.8889155 1.9729620 1.9961788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.44000 0.98000 2839 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3849423 -3.3801575 -3.3797096 -3.3762209 -3.3761249 -2.0033822 -2.0033334 -2.0031730 -2.0031666 -2.0029473 -2.0029425 -2.0023655 -2.0023455 -2.0021354 -2.0020864 -1.4525645 -0.4132004 -0.3956514 -0.3661458 -0.2147526 -0.2016640 0.1990685 0.1998001 0.3255535 0.3336929 0.3544292 0.3830285 0.3929638 0.4068065 0.4188107 0.4321918 0.4637568 0.4765968 0.5281666 0.5421041 0.5724435 0.5922463 0.8049073 0.8737507 0.8752617 0.8937433 0.9410353 1.0149873 1.1208991 1.1417182 1.1688684 1.1888123 1.1908571 1.1969928 1.1995676 1.2130440 1.2568214 1.2826087 1.2839468 1.3587854 1.3745750 1.4023602 1.4686848 1.4891968 1.5353635 1.5648601 1.7052636 1.7337156 1.7676258 1.7732058 1.8401270 1.8720386 1.8778995 1.9782741 1.9886125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 844.323 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.36000 0.46000 0.98000 2840 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854193 -3.3851504 -3.3799565 -3.3796919 -3.3762000 -3.3761438 -2.0033891 -2.0033280 -2.0031689 -2.0031627 -2.0029373 -2.0029232 -2.0023677 -2.0023462 -2.0021242 -2.0020792 -1.4522403 -0.4124085 -0.3979358 -0.3653225 -0.2133855 -0.2010716 0.1945848 0.2006980 0.3251672 0.3303412 0.3564144 0.3881640 0.3930997 0.4063858 0.4160201 0.4311005 0.4662545 0.4768546 0.5209293 0.5280969 0.5691603 0.5857536 0.8051732 0.8716163 0.8877686 0.9106542 0.9516167 1.0273204 1.1054281 1.1520388 1.1583198 1.1823413 1.1953293 1.1974485 1.2003829 1.2145692 1.2523725 1.2677666 1.2887877 1.3639217 1.3934140 1.4136331 1.4845728 1.5110652 1.5629810 1.5685176 1.6889124 1.7098248 1.7693937 1.7773493 1.8275783 1.8591401 1.8809856 1.9682082 1.9835277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.48000 0.98000 2841 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854372 -3.3853215 -3.3797926 -3.3796776 -3.3761832 -3.3761596 -2.0034076 -2.0033317 -2.0031754 -2.0031628 -2.0029204 -2.0029173 -2.0023771 -2.0023621 -2.0021209 -2.0020821 -1.4519752 -0.4113937 -0.4000745 -0.3647011 -0.2124650 -0.2004643 0.1903968 0.2028253 0.3239814 0.3274244 0.3580226 0.3907481 0.3932166 0.4081826 0.4136223 0.4320572 0.4692815 0.4767896 0.5132628 0.5143689 0.5674707 0.5801565 0.8046891 0.8695191 0.9037375 0.9292319 0.9606005 1.0369855 1.0849402 1.1466330 1.1609240 1.1757880 1.1960587 1.1991447 1.2048836 1.2155236 1.2433749 1.2582691 1.2933423 1.3664329 1.4156630 1.4282674 1.4959122 1.5276502 1.5656288 1.6015102 1.6744202 1.6841045 1.7629665 1.7866127 1.8121706 1.8480902 1.8910974 1.9487865 1.9874657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.50000 0.98000 2842 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854519 -3.3854515 -3.3796678 -3.3796667 -3.3761721 -3.3761703 -2.0034302 -2.0033354 -2.0031900 -2.0031660 -2.0029174 -2.0029120 -2.0023927 -2.0023702 -2.0021235 -2.0020788 -1.4517730 -0.4101946 -0.4020712 -0.3642593 -0.2118895 -0.1999249 0.1872416 0.2050385 0.3224433 0.3250897 0.3592428 0.3912326 0.3933370 0.4105843 0.4117251 0.4361265 0.4726582 0.4759239 0.4999975 0.5078598 0.5664970 0.5757841 0.8039810 0.8679257 0.9210879 0.9491248 0.9668620 1.0426464 1.0625990 1.1360597 1.1656672 1.1741126 1.1948779 1.2020801 1.2087765 1.2157393 1.2303450 1.2545909 1.2969220 1.3674990 1.4401496 1.4441244 1.5009963 1.5353677 1.5732878 1.6320683 1.6595016 1.6657404 1.7541617 1.7936939 1.7992892 1.8332612 1.9047995 1.9372855 1.9889194 1.9972435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.52000 0.98000 2843 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855397 -3.3854610 -3.3796593 -3.3795820 -3.3761801 -3.3761612 -2.0034239 -2.0033366 -2.0031829 -2.0031667 -2.0029111 -2.0029091 -2.0023909 -2.0023533 -2.0021247 -2.0020762 -1.4516366 -0.4088461 -0.4039277 -0.3639771 -0.2115657 -0.1995224 0.1851328 0.2068744 0.3210484 0.3234545 0.3600613 0.3910069 0.3934465 0.4102357 0.4121438 0.4433957 0.4725869 0.4760268 0.4897826 0.5025759 0.5659437 0.5728131 0.8033753 0.8668617 0.9380927 0.9671214 0.9717590 1.0378701 1.0461006 1.1283355 1.1666265 1.1792704 1.1929973 1.2041876 1.2118230 1.2160621 1.2182067 1.2529489 1.2993641 1.3681050 1.4584564 1.4662190 1.5003495 1.5312080 1.5848720 1.6377874 1.6548466 1.6655039 1.7498088 1.7875089 1.8012697 1.8118836 1.9209566 1.9360726 1.9811379 1.9828356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.54000 0.98000 2844 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855840 -3.3854662 -3.3796554 -3.3795393 -3.3761839 -3.3761571 -2.0034203 -2.0033367 -2.0031811 -2.0031658 -2.0029195 -2.0028951 -2.0023967 -2.0023583 -2.0021314 -2.0020770 -1.4515679 -0.4074068 -0.4056139 -0.3638399 -0.2114226 -0.1993081 0.1840764 0.2079172 0.3202239 0.3226104 0.3604735 0.3907720 0.3935139 0.4095214 0.4126586 0.4522687 0.4651703 0.4784064 0.4854674 0.4992302 0.5656858 0.5713192 0.8030378 0.8663276 0.9524267 0.9644710 0.9924408 1.0157946 1.0451016 1.1242975 1.1680816 1.1839173 1.1909483 1.2050443 1.2099982 1.2137063 1.2160060 1.2521942 1.3005891 1.3683391 1.4690631 1.4898468 1.4969353 1.5172332 1.5981970 1.6196857 1.6653395 1.6693311 1.7561333 1.7824362 1.7894434 1.8040281 1.9362446 1.9399270 1.9685637 1.9723858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1065.722 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.571 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.08000 1.00000 2845 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849209 -3.3849156 -3.3800762 -3.3800699 -3.3767164 -3.3756703 -2.0032640 -2.0031754 -2.0031692 -2.0031599 -2.0031566 -2.0030765 -2.0022886 -2.0022512 -2.0021330 -2.0021295 -1.4604990 -0.4002412 -0.3665352 -0.3573060 -0.3069277 -0.1784228 0.2017874 0.2996416 0.3069451 0.3113244 0.3542753 0.3711841 0.3764265 0.4554051 0.4576581 0.4945721 0.5095474 0.5097902 0.5493809 0.6172036 0.7104211 0.7166704 0.7190152 0.8179775 0.8568475 0.8823005 0.9039355 0.9624041 0.9777589 0.9825210 1.0948238 1.1416701 1.1448769 1.1546834 1.1571741 1.1891252 1.1919341 1.1981347 1.2468424 1.2579860 1.2940309 1.3764562 1.3868491 1.5105504 1.5555910 1.5763243 1.5811279 1.6066800 1.6294792 1.6586812 1.8484638 1.9085457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.827 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.10000 1.00000 2846 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849293 -3.3848108 -3.3801812 -3.3800635 -3.3767053 -3.3756799 -2.0032604 -2.0031790 -2.0031559 -2.0031548 -2.0031325 -2.0030718 -2.0022858 -2.0022503 -2.0021304 -2.0021289 -1.4603166 -0.3993123 -0.3706206 -0.3574484 -0.3027624 -0.1795200 0.2049682 0.3006311 0.3038443 0.3116908 0.3558292 0.3662775 0.3762552 0.4561483 0.4573816 0.4931872 0.5046942 0.5072895 0.5531069 0.6146705 0.7017479 0.7147981 0.7210830 0.8278820 0.8608706 0.8793239 0.9136621 0.9613277 0.9777191 0.9951378 1.0850171 1.1256066 1.1434736 1.1500406 1.1623256 1.1819624 1.1955938 1.2018930 1.2523359 1.2652776 1.2970522 1.3602802 1.3846936 1.5201338 1.5610652 1.5874778 1.5896397 1.6143315 1.6496547 1.6648823 1.8285711 1.9135998 1.9924538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.12000 1.00000 2847 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849451 -3.3846631 -3.3803289 -3.3800497 -3.3766898 -3.3756941 -2.0032122 -2.0031821 -2.0031583 -2.0031559 -2.0031363 -2.0030716 -2.0022556 -2.0022523 -2.0021384 -2.0021065 -1.4600654 -0.3980376 -0.3750851 -0.3582304 -0.2975689 -0.1809929 0.2092062 0.2994189 0.3020303 0.3126627 0.3578220 0.3589209 0.3767062 0.4570124 0.4570687 0.4913193 0.4993263 0.5040973 0.5567167 0.6114024 0.6897265 0.7120741 0.7275621 0.8353707 0.8678107 0.8783109 0.9267198 0.9571915 0.9786068 1.0118460 1.0766348 1.1007713 1.1417691 1.1503306 1.1602301 1.1789546 1.2027269 1.2059797 1.2589871 1.2719110 1.2999196 1.3438575 1.3862300 1.5246040 1.5594051 1.5982515 1.6147123 1.6246796 1.6735782 1.6743522 1.8072164 1.9202268 1.9625725 1.9937392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.14000 1.00000 2848 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849651 -3.3844779 -3.3805164 -3.3800339 -3.3766705 -3.3757119 -2.0032166 -2.0031981 -2.0031718 -2.0031548 -2.0031437 -2.0030728 -2.0022980 -2.0022638 -2.0021612 -2.0021142 -1.4597498 -0.3964426 -0.3796929 -0.3595380 -0.2916683 -0.1827844 0.2142471 0.2941963 0.3038399 0.3140536 0.3497958 0.3601440 0.3772665 0.4565113 0.4580273 0.4890023 0.4938939 0.5002751 0.5598519 0.6075916 0.6776924 0.7085205 0.7358070 0.8395311 0.8766663 0.8798389 0.9425675 0.9514526 0.9811058 1.0279079 1.0699202 1.0786125 1.1341783 1.1511237 1.1515994 1.1831334 1.2096475 1.2123772 1.2666046 1.2772494 1.3002674 1.3326280 1.3881789 1.5245008 1.5540429 1.6088740 1.6411889 1.6455409 1.6844671 1.6992932 1.7866933 1.9182011 1.9379770 1.9787671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.16000 1.00000 2849 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849898 -3.3842577 -3.3807396 -3.3800150 -3.3766479 -3.3757337 -2.0032290 -2.0032082 -2.0031811 -2.0031657 -2.0031611 -2.0030818 -2.0023162 -2.0022632 -2.0021748 -2.0021229 -1.4593751 -0.3945601 -0.3842704 -0.3612743 -0.2852998 -0.1848233 0.2196973 0.2886785 0.3060658 0.3157999 0.3393546 0.3627398 0.3777041 0.4557974 0.4588553 0.4863261 0.4886107 0.4959801 0.5623648 0.6034413 0.6663859 0.7042636 0.7453072 0.8413743 0.8836787 0.8851166 0.9444805 0.9607485 0.9853227 1.0300648 1.0653090 1.0734427 1.1181109 1.1481229 1.1538113 1.1877098 1.2130854 1.2234974 1.2740447 1.2827155 1.2966819 1.3284156 1.3906239 1.5212938 1.5456527 1.6178537 1.6649634 1.6786981 1.6983303 1.7217975 1.7688847 1.8875607 1.9329383 1.9774598 1.9797418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1068.322 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.18000 1.00000 2850 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3840058 -3.3809951 -3.3799933 -3.3766217 -3.3757572 -2.0032326 -2.0032177 -2.0031774 -2.0031666 -2.0031512 -2.0030754 -2.0023225 -2.0022739 -2.0021775 -2.0021246 -1.4589475 -0.3924296 -0.3886896 -0.3633616 -0.2786404 -0.1870293 0.2249176 0.2835649 0.3086800 0.3178679 0.3280080 0.3655464 0.3778436 0.4547210 0.4593337 0.4833715 0.4836385 0.4913977 0.5642475 0.5991753 0.6561156 0.6994930 0.7556885 0.8418077 0.8886758 0.8918626 0.9367282 0.9796691 0.9895096 1.0161349 1.0627721 1.0895027 1.1016973 1.1480137 1.1572707 1.1918485 1.2166518 1.2356228 1.2795132 1.2901392 1.2906472 1.3287014 1.3931698 1.5156998 1.5339452 1.6265099 1.6936519 1.7046483 1.7228447 1.7398175 1.7557601 1.8532133 1.9208157 1.9548335 1.9931791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.20000 1.00000 2851 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850484 -3.3837264 -3.3812781 -3.3799684 -3.3765934 -3.3757833 -2.0032494 -2.0032226 -2.0031664 -2.0031649 -2.0031381 -2.0030540 -2.0023150 -2.0022487 -2.0021733 -2.0021197 -1.4584741 -0.3928551 -0.3900978 -0.3657334 -0.2718288 -0.1893167 0.2289002 0.2798827 0.3112418 0.3165411 0.3202327 0.3685280 0.3775377 0.4530627 0.4592316 0.4791281 0.4802357 0.4867136 0.5655383 0.5950167 0.6470154 0.6943574 0.7665611 0.8413639 0.8923902 0.8970841 0.9284359 0.9893778 0.9902648 1.0128567 1.0612601 1.0930405 1.1105574 1.1495914 1.1624189 1.1959395 1.2206244 1.2477627 1.2828965 1.2838619 1.3001639 1.3312263 1.3957861 1.5079826 1.5187146 1.6354049 1.7176723 1.7252395 1.7514631 1.7515600 1.7591170 1.8222130 1.9073102 1.9312414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.22000 1.00000 2852 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850833 -3.3834257 -3.3815853 -3.3799436 -3.3765626 -3.3758124 -2.0032615 -2.0032466 -2.0031871 -2.0031638 -2.0031432 -2.0030642 -2.0022972 -2.0022844 -2.0021643 -2.0021292 -1.4579628 -0.3966959 -0.3876165 -0.3683315 -0.2649838 -0.1915995 0.2303873 0.2788894 0.3031513 0.3158370 0.3228644 0.3716144 0.3766814 0.4505963 0.4583224 0.4750861 0.4769975 0.4822570 0.5663023 0.5911144 0.6391553 0.6888602 0.7773310 0.8406201 0.8908060 0.9016425 0.9208901 0.9807115 0.9876260 1.0317886 1.0601416 1.0974723 1.1303137 1.1520173 1.1706052 1.1995234 1.2245540 1.2590159 1.2779599 1.2850030 1.3108863 1.3345765 1.3977866 1.4980755 1.5003505 1.6446849 1.7207672 1.7497201 1.7567473 1.7608228 1.7965885 1.8040458 1.8958546 1.9096953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.24000 1.00000 2853 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851188 -3.3831052 -3.3819126 -3.3799166 -3.3765300 -3.3758425 -2.0032839 -2.0032710 -2.0031914 -2.0031745 -2.0031370 -2.0030647 -2.0023037 -2.0022937 -2.0021672 -2.0021273 -1.4574218 -0.4001586 -0.3850428 -0.3711000 -0.2582145 -0.1937902 0.2287557 0.2812211 0.2908700 0.3196892 0.3257434 0.3747564 0.3752245 0.4472283 0.4564618 0.4711722 0.4737742 0.4785564 0.5666359 0.5874527 0.6326230 0.6828227 0.7870362 0.8406046 0.8820756 0.9062945 0.9150708 0.9647338 0.9912597 1.0551598 1.0615149 1.1115563 1.1452359 1.1552494 1.1836478 1.2028961 1.2300097 1.2659700 1.2765035 1.2870647 1.3221192 1.3382477 1.3990862 1.4796868 1.4859490 1.6543626 1.7203870 1.7311302 1.7772246 1.7792474 1.8120270 1.8303969 1.8910734 1.8934919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.26000 1.00000 2854 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851551 -3.3827705 -3.3822533 -3.3798888 -3.3764958 -3.3758738 -2.0032952 -2.0032945 -2.0031946 -2.0031724 -2.0031166 -2.0030455 -2.0023222 -2.0023033 -2.0021705 -2.0021250 -1.4568601 -0.4032053 -0.3824359 -0.3739871 -0.2516262 -0.1958082 0.2246859 0.2786139 0.2861881 0.3240711 0.3288327 0.3731715 0.3778816 0.4430822 0.4536183 0.4668596 0.4706741 0.4761300 0.5666197 0.5837683 0.6275284 0.6758267 0.7941929 0.8429787 0.8699802 0.9096980 0.9111841 0.9460430 1.0025464 1.0657018 1.0794058 1.1301346 1.1551683 1.1596141 1.1990711 1.2061534 1.2388645 1.2630402 1.2847300 1.2898686 1.3340804 1.3426837 1.3993559 1.4578761 1.4715893 1.6638624 1.7052955 1.7212930 1.7871956 1.8017483 1.8325970 1.8451234 1.8968299 1.8980398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.28000 1.00000 2855 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851930 -3.3826024 -3.3824292 -3.3798594 -3.3764607 -3.3759058 -2.0033055 -2.0032991 -2.0031963 -2.0031730 -2.0031027 -2.0030387 -2.0023272 -2.0023112 -2.0021717 -2.0021213 -1.4562867 -0.4058117 -0.3798568 -0.3769435 -0.2453240 -0.1975827 0.2193917 0.2666475 0.2925705 0.3288253 0.3320860 0.3705955 0.3809119 0.4383929 0.4499032 0.4620756 0.4678095 0.4748930 0.5663157 0.5796385 0.6238855 0.6673215 0.7976298 0.8491963 0.8587103 0.9041217 0.9134719 0.9309037 1.0188817 1.0719707 1.1034088 1.1481521 1.1622680 1.1671447 1.2087502 1.2113950 1.2519600 1.2580771 1.2943969 1.2946337 1.3459325 1.3483467 1.3981754 1.4366505 1.4551002 1.6679511 1.6851004 1.7242248 1.7937218 1.8238171 1.8378131 1.8470332 1.9207487 1.9232617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.30000 1.00000 2856 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852310 -3.3829552 -3.3820842 -3.3798300 -3.3764254 -3.3759379 -2.0033168 -2.0033060 -2.0031884 -2.0031728 -2.0030842 -2.0030225 -2.0023219 -2.0023175 -2.0021653 -2.0021182 -1.4557107 -0.4079657 -0.3799223 -0.3773637 -0.2394107 -0.1990553 0.2138342 0.2551333 0.2993971 0.3338262 0.3354550 0.3676881 0.3837498 0.4334356 0.4455386 0.4570742 0.4652837 0.4744361 0.5657928 0.5747200 0.6213996 0.6568345 0.7979907 0.8506071 0.8590053 0.8985113 0.9030027 0.9314124 1.0381652 1.0799097 1.1263213 1.1592780 1.1683054 1.1815509 1.2111268 1.2194522 1.2534455 1.2643495 1.3032710 1.3051925 1.3557848 1.3568838 1.3952691 1.4190480 1.4369890 1.6498724 1.6892774 1.7289582 1.7992308 1.8172720 1.8548609 1.8560881 1.9510948 1.9530335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.32000 1.00000 2857 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852688 -3.3833054 -3.3817430 -3.3798008 -3.3763902 -3.3759696 -2.0033232 -2.0033061 -2.0031789 -2.0031773 -2.0030510 -2.0030050 -2.0023250 -2.0023102 -2.0021555 -2.0021022 -1.4551413 -0.4096667 -0.3828801 -0.3750103 -0.2339836 -0.2001850 0.2086408 0.2441979 0.3060265 0.3387594 0.3388713 0.3648440 0.3862931 0.4284168 0.4408135 0.4520754 0.4632087 0.4744453 0.5650841 0.5689164 0.6193693 0.6441852 0.7971491 0.8467303 0.8707281 0.8892469 0.8930731 0.9394953 1.0588973 1.0891166 1.1471727 1.1654037 1.1737255 1.1975929 1.2134446 1.2248874 1.2508349 1.2697842 1.3107566 1.3231530 1.3641360 1.3652044 1.3900822 1.4109588 1.4186203 1.6287008 1.6994994 1.7350546 1.8016718 1.8044081 1.8637681 1.8804376 1.9712897 1.9786515 1.9862281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.34000 1.00000 2858 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853058 -3.3836474 -3.3814107 -3.3797720 -3.3763561 -3.3760010 -2.0033396 -2.0033130 -2.0031839 -2.0031780 -2.0030354 -2.0029958 -2.0023352 -2.0023152 -2.0021546 -2.0020992 -1.4545873 -0.4109266 -0.3857772 -0.3728418 -0.2291270 -0.2009514 0.2042171 0.2339462 0.3120280 0.3422624 0.3427996 0.3630012 0.3884370 0.4235015 0.4360211 0.4472279 0.4616942 0.4747271 0.5623500 0.5641888 0.6168909 0.6296148 0.7967426 0.8472816 0.8747856 0.8866833 0.8879521 0.9496480 1.0797880 1.0992558 1.1651430 1.1701041 1.1790474 1.2061213 1.2155133 1.2279192 1.2531358 1.2692994 1.3170507 1.3398811 1.3714345 1.3726123 1.3847784 1.4032947 1.4173223 1.6099032 1.7106376 1.7417319 1.7862954 1.8092477 1.8676390 1.9046644 1.9526295 1.9796734 1.9797738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.36000 1.00000 2859 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853408 -3.3839758 -3.3810916 -3.3797446 -3.3763232 -3.3760311 -2.0033457 -2.0033157 -2.0031824 -2.0031769 -2.0030031 -2.0029622 -2.0023338 -2.0023118 -2.0021439 -2.0020837 -1.4540574 -0.4117661 -0.3885780 -0.3708929 -0.2249063 -0.2013565 0.2008233 0.2244644 0.3171028 0.3443078 0.3455450 0.3639248 0.3901165 0.4188312 0.4314115 0.4426535 0.4608189 0.4751686 0.5552338 0.5630337 0.6132435 0.6137306 0.7976256 0.8519503 0.8674279 0.8832218 0.8995783 0.9611177 1.0995626 1.1101552 1.1741845 1.1790869 1.1845460 1.2066811 1.2152683 1.2273933 1.2606798 1.2672036 1.3227087 1.3456256 1.3615206 1.3901806 1.3915762 1.3989745 1.4338417 1.5940339 1.7225634 1.7467781 1.7736197 1.8135742 1.8615055 1.9218625 1.9299940 1.9682338 1.9797525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.38000 1.00000 2860 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853750 -3.3842873 -3.3807916 -3.3797187 -3.3762919 -3.3760597 -2.0033751 -2.0033152 -2.0031873 -2.0031696 -2.0029908 -2.0029662 -2.0023439 -2.0023232 -2.0021237 -2.0020767 -1.4535597 -0.4122162 -0.3912534 -0.3691856 -0.2213596 -0.2014269 0.1986055 0.2158236 0.3210408 0.3427257 0.3486357 0.3682555 0.3913076 0.4145260 0.4271619 0.4384539 0.4606591 0.4756929 0.5477715 0.5613029 0.5974475 0.6081713 0.7996623 0.8601855 0.8634887 0.8789302 0.9134069 0.9735767 1.1162233 1.1212839 1.1772483 1.1871608 1.1911514 1.2029952 1.2117165 1.2214158 1.2673255 1.2678647 1.3231142 1.3497676 1.3505150 1.3862417 1.4142184 1.4184397 1.4560039 1.5810779 1.7346176 1.7429126 1.7699849 1.8150433 1.8448417 1.9108687 1.9223456 1.9665571 1.9834457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.40000 1.00000 2861 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845720 -3.3805146 -3.3796931 -3.3762624 -3.3760858 -2.0033761 -2.0033149 -2.0031745 -2.0031650 -2.0029713 -2.0029524 -2.0023343 -2.0023008 -2.0021162 -2.0020690 -1.4531016 -0.4123150 -0.3937785 -0.3677292 -0.2184912 -0.2012093 0.1976095 0.2080840 0.3237150 0.3395213 0.3514661 0.3745888 0.3920874 0.4107354 0.4233481 0.4347830 0.4612564 0.4762387 0.5401430 0.5579092 0.5824399 0.6019587 0.8018511 0.8645945 0.8713684 0.8751971 0.9271020 0.9867397 1.1266335 1.1324432 1.1788960 1.1920041 1.1964415 1.1972540 1.2071827 1.2144728 1.2693972 1.2722780 1.3095788 1.3539543 1.3580299 1.3851094 1.4329748 1.4462009 1.4824272 1.5710000 1.7300574 1.7459991 1.7747761 1.8030066 1.8356419 1.8915638 1.9083464 1.9720849 1.9902528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.42000 1.00000 2862 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854339 -3.3848303 -3.3802666 -3.3796716 -3.3762368 -3.3761094 -2.0033812 -2.0033217 -2.0031735 -2.0031643 -2.0029676 -2.0029520 -2.0023670 -2.0023440 -2.0021268 -2.0020934 -1.4526901 -0.4121069 -0.3961368 -0.3665217 -0.2162720 -0.2007722 0.1977675 0.2012919 0.3250888 0.3358351 0.3539766 0.3816517 0.3925512 0.4076789 0.4199630 0.4317767 0.4626073 0.4767431 0.5324983 0.5498323 0.5721876 0.5951776 0.8030927 0.8712538 0.8716801 0.8853431 0.9402238 1.0001830 1.1262690 1.1428676 1.1764388 1.1914078 1.1953725 1.1987529 1.2010870 1.2125568 1.2671411 1.2783533 1.2914309 1.3592151 1.3709010 1.3913268 1.4523870 1.4729032 1.5120977 1.5634966 1.7144097 1.7508970 1.7796664 1.7835403 1.8355011 1.8750960 1.8902768 1.9776828 1.9862415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.44000 1.00000 2863 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854582 -3.3850563 -3.3800487 -3.3796528 -3.3762143 -3.3761299 -2.0033842 -2.0033273 -2.0031714 -2.0031630 -2.0029582 -2.0029477 -2.0023703 -2.0023465 -2.0021264 -2.0020891 -1.4523312 -0.4116376 -0.3983174 -0.3655506 -0.2146379 -0.2001944 0.1954884 0.1989075 0.3252582 0.3322095 0.3561334 0.3883207 0.3928494 0.4059347 0.4169701 0.4297412 0.4646863 0.4771608 0.5249805 0.5363515 0.5677884 0.5885079 0.8031357 0.8688453 0.8828547 0.9012650 0.9523195 1.0133851 1.1143522 1.1527081 1.1691134 1.1860233 1.1963289 1.1990589 1.2018121 1.2138932 1.2617919 1.2749034 1.2846521 1.3609686 1.3882225 1.4051985 1.4713228 1.4974045 1.5440060 1.5587828 1.6981103 1.7345278 1.7805475 1.7820431 1.8288775 1.8706152 1.8737563 1.9693728 1.9818464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.46000 1.00000 2864 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854778 -3.3852462 -3.3798649 -3.3796366 -3.3761958 -3.3761470 -2.0033969 -2.0033296 -2.0031665 -2.0031631 -2.0029188 -2.0029166 -2.0023692 -2.0023462 -2.0021168 -2.0020804 -1.4520302 -0.4109518 -0.4003176 -0.3647975 -0.2135013 -0.1995628 0.1907032 0.2007466 0.3244609 0.3289379 0.3579167 0.3926776 0.3930885 0.4067064 0.4143480 0.4293017 0.4674320 0.4774102 0.5177310 0.5210882 0.5659461 0.5825227 0.8024227 0.8665036 0.8979812 0.9190044 0.9627025 1.0256910 1.0953765 1.1583832 1.1615941 1.1790336 1.1948715 1.2037879 1.2050863 1.2154815 1.2507791 1.2651509 1.2903041 1.3610240 1.4093989 1.4225166 1.4879649 1.5181578 1.5573693 1.5769178 1.6824103 1.7077340 1.7751731 1.7892030 1.8149331 1.8596578 1.8793114 1.9504430 1.9862052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 825.676 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.48000 1.00000 2865 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854944 -3.3853971 -3.3797220 -3.3796240 -3.3761807 -3.3761612 -2.0034207 -2.0033341 -2.0031849 -2.0031634 -2.0029135 -2.0029099 -2.0023916 -2.0023834 -2.0021222 -2.0020835 -1.4517915 -0.4100903 -0.4021425 -0.3642414 -0.2127618 -0.1989645 0.1869571 0.2029026 0.3230735 0.3262093 0.3593088 0.3933139 0.3937213 0.4096851 0.4121311 0.4317056 0.4706946 0.4772935 0.5060834 0.5109160 0.5649787 0.5776145 0.8014653 0.8646723 0.9150765 0.9382790 0.9702510 1.0361272 1.0732727 1.1466332 1.1661388 1.1750835 1.1937480 1.2076183 1.2080115 1.2163595 1.2360113 1.2609548 1.2948735 1.3606075 1.4334080 1.4402160 1.4998014 1.5323281 1.5605704 1.6091834 1.6697352 1.6802181 1.7647025 1.7925803 1.8033317 1.8435429 1.8943430 1.9388685 1.9899004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.794 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.50000 1.00000 2866 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855068 -3.3855063 -3.3796150 -3.3796149 -3.3761716 -3.3761698 -2.0034210 -2.0033374 -2.0031943 -2.0031669 -2.0029137 -2.0029089 -2.0023937 -2.0023520 -2.0021235 -2.0020724 -1.4516186 -0.4090839 -0.4038016 -0.3638616 -0.2123200 -0.1984753 0.1842721 0.2049269 0.3215649 0.3241639 0.3603043 0.3933728 0.3935215 0.4104129 0.4119161 0.4379666 0.4742399 0.4760214 0.4928056 0.5048329 0.5644272 0.5740182 0.8006082 0.8633608 0.9326248 0.9588506 0.9735078 1.0439503 1.0500129 1.1356710 1.1651151 1.1789638 1.1931055 1.2101412 1.2114127 1.2164265 1.2221126 1.2586572 1.2982256 1.3603973 1.4568098 1.4591313 1.5050954 1.5360053 1.5697235 1.6379441 1.6541780 1.6636818 1.7541650 1.7842478 1.8043066 1.8216959 1.9130798 1.9377912 1.9872192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.52000 1.00000 2867 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855725 -3.3855135 -3.3796090 -3.3795512 -3.3761776 -3.3761633 -2.0034346 -2.0033379 -2.0031823 -2.0031679 -2.0029021 -2.0028857 -2.0023910 -2.0023549 -2.0021230 -2.0020744 -1.4515138 -0.4079542 -0.4053079 -0.3636412 -0.2120919 -0.1981554 0.1826565 0.2063732 0.3204133 0.3228983 0.3609032 0.3929012 0.3936736 0.4093130 0.4127698 0.4470876 0.4705638 0.4774342 0.4848405 0.5001167 0.5641336 0.5718447 0.8000355 0.8625726 0.9489902 0.9710925 0.9804645 1.0265884 1.0487816 1.1278182 1.1646703 1.1840677 1.1918330 1.2113103 1.2118742 1.2133093 1.2165484 1.2575086 1.3002354 1.3602983 1.4697255 1.4848970 1.5050688 1.5272058 1.5834161 1.6310248 1.6576170 1.6652074 1.7501723 1.7770490 1.7975603 1.8067391 1.9336522 1.9429330 1.9756105 1.9929431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.46000 0.54000 1.00000 2868 MATRIX SIZE 678 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855945 -3.3855162 -3.3796073 -3.3795294 -3.3761792 -3.3761607 -2.0033979 -2.0033368 -2.0031727 -2.0031602 -2.0029172 -2.0028900 -2.0023925 -2.0023562 -2.0021305 -2.0020761 -1.4514787 -0.4068445 -0.4065408 -0.3635688 -0.2120224 -0.1980441 0.1821173 0.2068989 0.3199830 0.3224699 0.3611013 0.3927149 0.3937315 0.4089335 0.4129611 0.4546505 0.4633893 0.4788861 0.4831355 0.4981617 0.5640386 0.5711162 0.7998369 0.8623102 0.9610422 0.9639303 1.0004329 1.0059963 1.0503749 1.1249134 1.1650425 1.1866252 1.1911315 1.2067700 1.2124991 1.2143663 1.2170096 1.2570248 1.3009167 1.3602533 1.4751145 1.5038927 1.5071377 1.5102324 1.5938121 1.6176441 1.6651739 1.6663507 1.7532822 1.7746891 1.7836368 1.8076166 1.9464888 1.9490410 1.9627649 1.9874137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1237.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.12000 0.12000 0.12000 2869 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850771 -3.3842484 -3.3807487 -3.3799288 -3.3766572 -3.3757249 -2.0032448 -2.0032281 -2.0031854 -2.0031692 -2.0031497 -2.0030717 -2.0023140 -2.0022939 -2.0021576 -2.0021405 -1.4594884 -0.3960370 -0.3785765 -0.3649425 -0.2862481 -0.1843953 0.2182871 0.2884440 0.3060945 0.3168759 0.3402728 0.3610836 0.3802943 0.4566336 0.4587475 0.4875853 0.4903467 0.4987151 0.5572232 0.6141583 0.6548162 0.7031187 0.7508009 0.8327371 0.8724330 0.9088368 0.9363888 0.9474340 0.9817670 1.0260638 1.0818294 1.0860236 1.1183865 1.1346378 1.1850261 1.1856589 1.1918185 1.2229587 1.2764697 1.2775038 1.2979117 1.3267168 1.4203134 1.4877732 1.5356660 1.6095244 1.6502627 1.6944661 1.6972620 1.7088120 1.7814994 1.8775303 1.9500892 1.9572621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1004.163 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.14000 0.14000 0.12000 2870 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851045 -3.3839967 -3.3810035 -3.3799068 -3.3766312 -3.3757489 -2.0032303 -2.0032267 -2.0031973 -2.0031720 -2.0031497 -2.0030555 -2.0023181 -2.0022971 -2.0021657 -2.0021395 -1.4590478 -0.3939067 -0.3829496 -0.3673300 -0.2795309 -0.1864025 0.2236067 0.2835312 0.3086466 0.3186095 0.3290037 0.3638265 0.3801806 0.4558031 0.4591571 0.4846767 0.4854414 0.4931665 0.5590610 0.6111214 0.6445856 0.6982379 0.7602084 0.8323008 0.8790820 0.9119508 0.9308576 0.9680984 0.9834195 1.0157934 1.0846301 1.0946961 1.1076866 1.1325192 1.1869563 1.1872077 1.1992466 1.2324645 1.2795316 1.2885846 1.2921765 1.3265525 1.4220905 1.4834121 1.5246107 1.6169732 1.6808107 1.7128843 1.7178987 1.7311915 1.7761831 1.8484680 1.9333964 1.9470130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.16000 0.12000 2871 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851357 -3.3837185 -3.3812858 -3.3798830 -3.3766023 -3.3757752 -2.0032384 -2.0032329 -2.0032018 -2.0031617 -2.0031493 -2.0030597 -2.0023277 -2.0022766 -2.0021653 -2.0021286 -1.4585598 -0.3917971 -0.3868439 -0.3699542 -0.2727207 -0.1884830 0.2278055 0.2798273 0.3117444 0.3152837 0.3224467 0.3667467 0.3796140 0.4543638 0.4589351 0.4812149 0.4815704 0.4873977 0.5604334 0.6073940 0.6360133 0.6928784 0.7709722 0.8301034 0.8850170 0.9114584 0.9246420 0.9803885 0.9911862 1.0084552 1.0848995 1.0900864 1.1219751 1.1371983 1.1890950 1.1892774 1.2044743 1.2438133 1.2812628 1.2863335 1.3000333 1.3289443 1.4229436 1.4768632 1.5107464 1.6258560 1.7109716 1.7201039 1.7302935 1.7640290 1.7853855 1.8176341 1.9176205 1.9274155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.18000 0.12000 2872 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851688 -3.3834161 -3.3815929 -3.3798568 -3.3765709 -3.3758035 -2.0032472 -2.0032299 -2.0032024 -2.0031523 -2.0031326 -2.0030528 -2.0022999 -2.0022793 -2.0021628 -2.0021258 -1.4580326 -0.3919882 -0.3879586 -0.3727667 -0.2659182 -0.1905563 0.2296579 0.2786145 0.3033550 0.3153512 0.3244163 0.3697649 0.3785192 0.4520710 0.4578454 0.4779348 0.4783641 0.4815247 0.5614216 0.6029760 0.6293115 0.6870930 0.7830034 0.8263874 0.8888426 0.9066494 0.9184000 0.9750978 1.0028593 1.0157959 1.0869410 1.0917128 1.1329049 1.1546715 1.1918345 1.1918887 1.2087614 1.2563285 1.2788266 1.2848892 1.3118367 1.3319392 1.4227502 1.4675176 1.4950862 1.6363123 1.7138480 1.7412149 1.7497115 1.7787820 1.7947458 1.8161832 1.9043423 1.9067322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.20000 0.12000 2873 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852045 -3.3830957 -3.3819200 -3.3798293 -3.3765383 -3.3758335 -2.0032712 -2.0032362 -2.0032034 -2.0031476 -2.0031252 -2.0030466 -2.0023061 -2.0022888 -2.0021647 -2.0021264 -1.4574748 -0.3950513 -0.3857286 -0.3757179 -0.2592175 -0.1925432 0.2284357 0.2806399 0.2908217 0.3194335 0.3271305 0.3727424 0.3769326 0.4488029 0.4557353 0.4751541 0.4756402 0.4757195 0.5620762 0.5978935 0.6245168 0.6807094 0.7961919 0.8215857 0.8842924 0.9055338 0.9123008 0.9632994 1.0045987 1.0413601 1.0906799 1.1023911 1.1403459 1.1781886 1.1949125 1.1950159 1.2121923 1.2694036 1.2732740 1.2862747 1.3237940 1.3347773 1.4210162 1.4538912 1.4796014 1.6482370 1.7085725 1.7510999 1.7638507 1.7703183 1.8166699 1.8522712 1.8893972 1.8947310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.22000 0.12000 2874 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827627 -3.3822613 -3.3798015 -3.3765044 -3.3758652 -2.0032878 -2.0032641 -2.0032098 -2.0031726 -2.0031183 -2.0030525 -2.0023130 -2.0022995 -2.0021692 -2.0021238 -1.4568953 -0.3980584 -0.3831067 -0.3787574 -0.2527109 -0.1943695 0.2246725 0.2783470 0.2853724 0.3239644 0.3300994 0.3738781 0.3766124 0.4446802 0.4525965 0.4698056 0.4720341 0.4744721 0.5624524 0.5921994 0.6214554 0.6733272 0.8104048 0.8163459 0.8726793 0.9064570 0.9104628 0.9450780 1.0155803 1.0672215 1.0959911 1.1157871 1.1510454 1.1935225 1.1980979 1.2067029 1.2150267 1.2683470 1.2827626 1.2883368 1.3354108 1.3375811 1.4174798 1.4356779 1.4657974 1.6614913 1.6972860 1.7364430 1.7682152 1.7911509 1.8519831 1.8609532 1.8898647 1.9020341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 935.736 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.24000 0.12000 2875 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852804 -3.3826106 -3.3824199 -3.3797722 -3.3764693 -3.3758971 -2.0032987 -2.0032699 -2.0032039 -2.0031713 -2.0031013 -2.0030148 -2.0023085 -2.0023015 -2.0021622 -2.0021201 -1.4563036 -0.4006932 -0.3818342 -0.3804488 -0.2464897 -0.1959709 0.2195466 0.2661594 0.2916393 0.3289037 0.3332378 0.3713952 0.3793518 0.4399879 0.4485893 0.4640424 0.4691165 0.4739622 0.5625985 0.5859791 0.6197037 0.6644369 0.8114498 0.8254801 0.8611269 0.9010455 0.9153976 0.9273155 1.0314859 1.0926205 1.1033161 1.1270407 1.1669480 1.1975392 1.2019778 1.2180319 1.2275448 1.2647079 1.2922055 1.2966467 1.3408748 1.3478809 1.4123096 1.4150704 1.4527692 1.6759750 1.6769607 1.7318542 1.7712324 1.8126543 1.8459928 1.8912687 1.8914144 1.9385664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 804.100 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.12000 2876 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853188 -3.3829641 -3.3820759 -3.3797434 -3.3764342 -3.3759292 -2.0033165 -2.0032972 -2.0032001 -2.0031759 -2.0030918 -2.0030234 -2.0023210 -2.0022992 -2.0021622 -2.0021191 -1.4557090 -0.4029083 -0.3848998 -0.3778548 -0.2406451 -0.1972977 0.2140421 0.2544195 0.2984415 0.3341213 0.3364761 0.3683177 0.3822063 0.4349795 0.4439893 0.4583513 0.4664895 0.4739373 0.5625093 0.5793497 0.6185915 0.6535887 0.8075976 0.8411061 0.8521994 0.8962989 0.9044839 0.9274892 1.0498630 1.1092243 1.1194365 1.1354828 1.1854014 1.2006516 1.2056130 1.2203811 1.2424720 1.2638474 1.2996040 1.3107423 1.3445050 1.3595213 1.3948635 1.4060890 1.4394897 1.6537260 1.6913483 1.7343663 1.7716488 1.8315445 1.8328581 1.8982954 1.9305612 1.9724810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.28000 0.12000 2877 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853574 -3.3833139 -3.3817351 -3.3797139 -3.3763988 -3.3759611 -2.0033229 -2.0032993 -2.0031907 -2.0031760 -2.0030730 -2.0030242 -2.0023242 -2.0022957 -2.0021599 -2.0021126 -1.4551210 -0.4046965 -0.3879063 -0.3753905 -0.2352614 -0.1983159 0.2088099 0.2432573 0.3051066 0.3393253 0.3397497 0.3652890 0.3848469 0.4298886 0.4391321 0.4527798 0.4642697 0.4742324 0.5620458 0.5725738 0.6172741 0.6406894 0.8051385 0.8470219 0.8565217 0.8891851 0.8929495 0.9352521 1.0694037 1.1185796 1.1420037 1.1426100 1.1995910 1.2047921 1.2092398 1.2234822 1.2490197 1.2660813 1.3129489 1.3252253 1.3487487 1.3681322 1.3781545 1.4027685 1.4261040 1.6318029 1.7077235 1.7402061 1.7693617 1.8196585 1.8518950 1.9096983 1.9656359 1.9836280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.30000 0.12000 2878 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853944 -3.3836566 -3.3814026 -3.3796855 -3.3763647 -3.3759925 -2.0033389 -2.0033044 -2.0031933 -2.0031748 -2.0030213 -2.0029931 -2.0023228 -2.0022989 -2.0021483 -2.0020894 -1.4545488 -0.4060700 -0.3908088 -0.3731079 -0.2304144 -0.1990104 0.2042698 0.2327805 0.3111759 0.3429839 0.3436631 0.3633268 0.3871447 0.4248800 0.4343252 0.4473931 0.4625380 0.4747106 0.5602959 0.5666766 0.6146874 0.6262655 0.8039763 0.8461104 0.8688660 0.8771236 0.8938408 0.9438119 1.0888090 1.1280968 1.1492480 1.1620490 1.2036156 1.2095777 1.2121648 1.2282409 1.2515661 1.2705064 1.3290949 1.3391922 1.3516233 1.3681153 1.3689510 1.4095953 1.4150401 1.6126190 1.7251796 1.7476318 1.7638141 1.8114585 1.8697339 1.9196326 1.9625966 1.9962820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.12000 2879 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854300 -3.3839846 -3.3810840 -3.3796578 -3.3763315 -3.3760225 -2.0033521 -2.0033134 -2.0031867 -2.0031726 -2.0030075 -2.0029751 -2.0023301 -2.0023007 -2.0021462 -2.0020841 -1.4540013 -0.4070562 -0.3935658 -0.3710452 -0.2261646 -0.1993845 0.2006873 0.2230778 0.3163203 0.3453054 0.3461115 0.3643993 0.3890196 0.4200742 0.4298175 0.4422999 0.4614040 0.4752972 0.5549598 0.5640838 0.6068815 0.6142152 0.8037736 0.8490059 0.8698597 0.8727738 0.9042193 0.9526312 1.1067632 1.1376586 1.1555049 1.1782489 1.2031470 1.2092085 1.2129441 1.2351728 1.2467103 1.2809606 1.3445374 1.3459362 1.3515880 1.3650517 1.3682978 1.4138601 1.4258404 1.5965878 1.7435269 1.7509767 1.7597881 1.8071912 1.8836159 1.9174055 1.9394054 1.9884468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 838.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.34000 0.34000 0.12000 2880 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854636 -3.3842943 -3.3807839 -3.3796318 -3.3763005 -3.3760508 -2.0033582 -2.0033223 -2.0031859 -2.0031699 -2.0029851 -2.0029669 -2.0023332 -2.0023026 -2.0021438 -2.0020775 -1.4534868 -0.4076935 -0.3961384 -0.3692281 -0.2225554 -0.1994563 0.1982115 0.2142239 0.3202941 0.3436841 0.3490549 0.3692412 0.3904356 0.4155706 0.4257671 0.4376085 0.4609393 0.4759316 0.5476507 0.5632886 0.5909334 0.6079045 0.8040612 0.8533188 0.8700052 0.8713854 0.9209160 0.9613958 1.1212002 1.1470147 1.1614219 1.1902372 1.1965573 1.2093168 1.2116240 1.2376492 1.2438030 1.2897435 1.3381967 1.3526899 1.3563739 1.3624134 1.3818740 1.4270390 1.4470849 1.5837757 1.7404712 1.7629718 1.7671723 1.8056713 1.8763933 1.9145063 1.9157421 1.9826953 1.9977813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.12000 2881 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854942 -3.3845818 -3.3805069 -3.3796088 -3.3762722 -3.3760769 -2.0033779 -2.0033467 -2.0031835 -2.0031705 -2.0029753 -2.0029496 -2.0023567 -2.0023138 -2.0021419 -2.0020722 -1.4530132 -0.4080319 -0.3984919 -0.3676686 -0.2196088 -0.1992556 0.1968864 0.2062812 0.3229350 0.3405158 0.3517430 0.3762910 0.3914296 0.4114471 0.4222263 0.4334354 0.4612106 0.4765675 0.5399082 0.5628613 0.5735165 0.6014703 0.8041672 0.8574880 0.8688209 0.8789364 0.9397390 0.9697449 1.1284987 1.1556094 1.1668424 1.1889647 1.1986115 1.2081011 1.2087537 1.2289959 1.2522551 1.2900437 1.3272573 1.3459195 1.3611841 1.3819074 1.4004872 1.4472043 1.4718357 1.5740996 1.7269882 1.7749688 1.7833977 1.8054442 1.8469707 1.8902087 1.9214533 1.9766620 1.9784580 1.9984531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.12000 2882 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855218 -3.3848396 -3.3802586 -3.3795873 -3.3762461 -3.3761004 -2.0033827 -2.0033523 -2.0031756 -2.0031683 -2.0029712 -2.0029317 -2.0023859 -2.0023534 -2.0021475 -2.0020971 -1.4525877 -0.4081304 -0.4005950 -0.3663664 -0.2173199 -0.1988250 0.1966542 0.1993004 0.3241902 0.3370248 0.3541187 0.3844044 0.3921446 0.4077545 0.4191654 0.4299512 0.4622714 0.4771780 0.5320924 0.5559146 0.5625453 0.5946375 0.8035884 0.8641488 0.8661848 0.8933514 0.9594952 0.9771529 1.1247426 1.1633572 1.1712202 1.1852948 1.2019829 1.2046230 1.2067248 1.2240080 1.2586027 1.2803683 1.3182121 1.3406086 1.3736200 1.4032956 1.4216100 1.4687820 1.4994760 1.5674601 1.7125300 1.7807113 1.7994030 1.8047635 1.8180503 1.8680774 1.9160165 1.9555835 1.9756921 1.9942795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.12000 2883 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855464 -3.3850661 -3.3800408 -3.3795686 -3.3762241 -3.3761209 -2.0034009 -2.0033585 -2.0031734 -2.0031708 -2.0029629 -2.0029284 -2.0023902 -2.0023559 -2.0021480 -2.0021000 -1.4522164 -0.4080534 -0.4024207 -0.3653119 -0.2156477 -0.1982234 0.1933264 0.1973515 0.3241755 0.3337286 0.3561385 0.3920996 0.3935838 0.4045660 0.4165112 0.4274101 0.4641340 0.4777334 0.5243612 0.5385191 0.5622837 0.5879787 0.8023762 0.8637909 0.8743058 0.9108463 0.9797314 0.9828517 1.1115426 1.1694836 1.1755163 1.1827386 1.1935047 1.2050469 1.2088862 1.2225099 1.2616299 1.2647646 1.3129995 1.3391158 1.3901528 1.4248233 1.4446779 1.4890927 1.5293098 1.5638556 1.6977736 1.7723254 1.7834096 1.8006359 1.8324460 1.8490750 1.8973777 1.9407365 1.9745300 1.9943191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.12000 2884 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855680 -3.3852563 -3.3798581 -3.3795529 -3.3762053 -3.3761390 -2.0034186 -2.0033651 -2.0031832 -2.0031771 -2.0029556 -2.0029249 -2.0024006 -2.0023573 -2.0021486 -2.0020980 -1.4519051 -0.4078688 -0.4039460 -0.3644883 -0.2145130 -0.1975330 0.1883920 0.1987162 0.3232457 0.3307969 0.3577797 0.3929818 0.4014123 0.4019096 0.4142842 0.4264869 0.4667600 0.4782154 0.5168449 0.5215654 0.5620603 0.5820398 0.8008928 0.8617530 0.8873747 0.9302962 0.9858530 1.0001045 1.0940304 1.1709697 1.1752282 1.1815631 1.1853611 1.2063854 1.2121083 1.2221006 1.2475458 1.2616945 1.3115701 1.3391258 1.4096814 1.4444701 1.4695035 1.5061220 1.5605289 1.5632435 1.6835786 1.7367278 1.7825171 1.7911116 1.8338717 1.8548520 1.8736988 1.9354833 1.9732224 1.9991014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 819.272 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.12000 2885 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855845 -3.3854064 -3.3797150 -3.3795409 -3.3761892 -3.3761528 -2.0034258 -2.0033625 -2.0031861 -2.0031721 -2.0029190 -2.0028986 -2.0024319 -2.0024078 -2.0021400 -2.0020802 -1.4516580 -0.4076424 -0.4051520 -0.3638755 -0.2138046 -0.1968526 0.1845262 0.2004030 0.3219457 0.3282348 0.3590430 0.3934336 0.3998008 0.4072172 0.4128860 0.4288247 0.4700648 0.4786094 0.5052384 0.5097153 0.5618884 0.5772156 0.7994929 0.8601363 0.9024637 0.9507609 0.9851654 1.0202695 1.0753760 1.1612344 1.1693518 1.1840823 1.1846312 1.2085049 1.2145165 1.2216600 1.2320932 1.2606789 1.3124939 1.3394590 1.4305802 1.4607352 1.4956182 1.5184840 1.5648809 1.5919682 1.6715170 1.7015478 1.7771925 1.7782020 1.8231368 1.8409542 1.8855842 1.9396342 1.9720002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.12000 2886 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855955 -3.3855161 -3.3796069 -3.3795318 -3.3761782 -3.3761626 -2.0034162 -2.0033662 -2.0031841 -2.0031707 -2.0029035 -2.0028772 -2.0024265 -2.0023663 -2.0021321 -2.0020652 -1.4514790 -0.4074325 -0.4060235 -0.3634545 -0.2134047 -0.1962818 0.1817527 0.2020181 0.3207784 0.3261011 0.3599259 0.3938285 0.3983045 0.4084773 0.4129397 0.4359465 0.4738120 0.4788976 0.4897305 0.5032311 0.5617753 0.5736967 0.7983856 0.8589665 0.9186505 0.9695539 0.9819438 1.0392330 1.0566875 1.1464886 1.1645720 1.1869135 1.1875297 1.2089738 1.2159802 1.2172381 1.2252166 1.2595203 1.3139536 1.3399359 1.4505344 1.4730305 1.5226825 1.5266308 1.5658497 1.6216114 1.6639029 1.6681248 1.7619672 1.7721471 1.8134969 1.8169995 1.9118770 1.9493440 1.9707366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 655.067 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.48000 0.12000 2887 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856028 -3.3855818 -3.3795435 -3.3795261 -3.3761711 -3.3761690 -2.0034222 -2.0033683 -2.0031851 -2.0031689 -2.0028812 -2.0028750 -2.0024215 -2.0023689 -2.0021249 -2.0020648 -1.4513706 -0.4072865 -0.4065507 -0.3632090 -0.2132103 -0.1959034 0.1800810 0.2031795 0.3200383 0.3246135 0.3604479 0.3941109 0.3973942 0.4079632 0.4131564 0.4461583 0.4754563 0.4773685 0.4790753 0.4980139 0.5616961 0.5715743 0.7976845 0.8582585 0.9347057 0.9673601 0.9949657 1.0382384 1.0548472 1.1328720 1.1615960 1.1887605 1.1902802 1.2027312 1.2154198 1.2172063 1.2246258 1.2588244 1.3151062 1.3402663 1.4661215 1.4798898 1.5321080 1.5482754 1.5635307 1.6368942 1.6474668 1.6616612 1.7494709 1.7671522 1.7905017 1.8141564 1.9366835 1.9595159 1.9693095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.12000 2888 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856054 -3.3856038 -3.3795243 -3.3795227 -3.3761715 -3.3761691 -2.0034585 -2.0033698 -2.0031772 -2.0031753 -2.0028815 -2.0028788 -2.0024175 -2.0023745 -2.0021270 -2.0020729 -1.4513342 -0.4072344 -0.4067272 -0.3631285 -0.2131536 -0.1957710 0.1795230 0.2036024 0.3197963 0.3240666 0.3606199 0.3942135 0.3970899 0.4076869 0.4131772 0.4541114 0.4662768 0.4790864 0.4791345 0.4957367 0.5616694 0.5708669 0.7974441 0.8580204 0.9452914 0.9591988 1.0087988 1.0248747 1.0616205 1.1266737 1.1605535 1.1892872 1.1920933 1.1985860 1.2153707 1.2173845 1.2245214 1.2585407 1.3155067 1.3403795 1.4725353 1.4816957 1.5346469 1.5612248 1.5619453 1.6228956 1.6566048 1.6618008 1.7444499 1.7650508 1.7806664 1.8133467 1.9497039 1.9641501 1.9677042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.12000 2889 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3849939 -3.3799916 -3.3799916 -3.3767345 -3.3756534 -2.0031828 -2.0031612 -2.0031612 -2.0031228 -2.0031228 -2.0031100 -2.0022878 -2.0021929 -2.0021609 -2.0020674 -1.4607982 -0.4026339 -0.3577396 -0.3577396 -0.3133310 -0.1777479 0.1977286 0.2973492 0.3111787 0.3111787 0.3516435 0.3783432 0.3783432 0.4546921 0.4576352 0.4968510 0.5178154 0.5178154 0.5407614 0.6208971 0.7084570 0.7249495 0.7249495 0.7937630 0.8543431 0.8798818 0.9085342 0.9602004 0.9602004 0.9783490 1.1205916 1.1310515 1.1310515 1.1678260 1.1926402 1.1926402 1.1948177 1.1969579 1.2373897 1.2373897 1.2901292 1.4120305 1.4120305 1.4651410 1.5462297 1.5634564 1.5793329 1.5920032 1.5920032 1.6532530 1.8626023 1.9341250 1.9960201 1.9960201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 803.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.14000 0.12000 0.14000 2890 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850849 -3.3841267 -3.3808718 -3.3799236 -3.3766440 -3.3757367 -2.0032361 -2.0032287 -2.0031802 -2.0031706 -2.0031490 -2.0030634 -2.0023160 -2.0022948 -2.0021565 -2.0021380 -1.4592675 -0.3952307 -0.3810797 -0.3657701 -0.2824346 -0.1856846 0.2214612 0.2855489 0.3074708 0.3174673 0.3348838 0.3625430 0.3799726 0.4561278 0.4592597 0.4860835 0.4877374 0.4958635 0.5586341 0.6120434 0.6505274 0.6993674 0.7541886 0.8330966 0.8739462 0.9131034 0.9349536 0.9586359 0.9810666 1.0217019 1.0819001 1.0910354 1.1127461 1.1351511 1.1786119 1.1911037 1.1960222 1.2282699 1.2776649 1.2833586 1.2955685 1.3271824 1.4207165 1.4843229 1.5332874 1.6129478 1.6626082 1.7062349 1.7098608 1.7179743 1.7788801 1.8620336 1.9366824 1.9544182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.14000 0.14000 2891 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851141 -3.3838612 -3.3811407 -3.3799004 -3.3766163 -3.3757623 -2.0032332 -2.0032273 -2.0031983 -2.0031636 -2.0031429 -2.0030564 -2.0023229 -2.0022830 -2.0021646 -2.0021348 -1.4588031 -0.3930848 -0.3852197 -0.3682707 -0.2757175 -0.1877001 0.2263284 0.2811741 0.3102369 0.3183239 0.3243098 0.3653883 0.3796205 0.4550284 0.4593394 0.4830585 0.4831185 0.4902622 0.5602200 0.6084702 0.6414069 0.6941767 0.7642487 0.8319040 0.8800845 0.9142850 0.9290562 0.9794098 0.9815660 1.0139072 1.0820471 1.0930705 1.1146728 1.1366372 1.1807818 1.1933260 1.2027041 1.2383154 1.2801995 1.2893628 1.2942907 1.3285400 1.4222975 1.4787486 1.5204960 1.6209068 1.6933697 1.7145931 1.7241347 1.7515531 1.7812591 1.8335003 1.9208805 1.9379149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.16000 0.14000 2892 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3835704 -3.3814364 -3.3798755 -3.3765863 -3.3757896 -2.0032431 -2.0032331 -2.0032023 -2.0031547 -2.0031421 -2.0030564 -2.0023276 -2.0022785 -2.0021663 -2.0021270 -1.4582955 -0.3916993 -0.3881319 -0.3709844 -0.2689581 -0.1897486 0.2294677 0.2786326 0.3095105 0.3135798 0.3231581 0.3683630 0.3787879 0.4531903 0.4586451 0.4792707 0.4798919 0.4845544 0.5613664 0.6043017 0.6338845 0.6885664 0.7755527 0.8290660 0.8854050 0.9103987 0.9232877 0.9769264 1.0024890 1.0101686 1.0817422 1.0901568 1.1300095 1.1460567 1.1836370 1.1956215 1.2077388 1.2499469 1.2803641 1.2849699 1.3054566 1.3311921 1.4229723 1.4706170 1.5053085 1.6303579 1.7107591 1.7258651 1.7420485 1.7787125 1.8005418 1.8047420 1.9063496 1.9180644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.18000 0.14000 2893 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851815 -3.3832587 -3.3817543 -3.3798490 -3.3765546 -3.3758190 -2.0032685 -2.0032460 -2.0032059 -2.0031615 -2.0031318 -2.0030568 -2.0023037 -2.0022858 -2.0021656 -2.0021273 -1.4577529 -0.3938936 -0.3869895 -0.3738618 -0.2622529 -0.1917513 0.2297648 0.2790729 0.2972479 0.3173586 0.3255618 0.3713716 0.3774497 0.4504141 0.4569698 0.4762708 0.4766671 0.4790009 0.5621448 0.5995746 0.6280861 0.6824855 0.7878935 0.8249622 0.8869246 0.9046463 0.9176902 0.9704093 1.0040631 1.0301325 1.0842262 1.0970856 1.1382597 1.1657893 1.1881070 1.1978865 1.2117668 1.2624431 1.2758482 1.2851226 1.3166609 1.3342645 1.4224568 1.4589803 1.4892293 1.6412970 1.7076512 1.7475478 1.7608385 1.7758056 1.8021495 1.8363665 1.8927546 1.9013741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 681.422 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.22000 0.20000 0.14000 2894 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852179 -3.3829311 -3.3820890 -3.3798212 -3.3765211 -3.3758497 -2.0032816 -2.0032588 -2.0032079 -2.0031724 -2.0031232 -2.0030521 -2.0023095 -2.0022956 -2.0021677 -2.0021251 -1.4571842 -0.3969808 -0.3844948 -0.3768524 -0.2556940 -0.1936323 0.2271200 0.2824396 0.2849607 0.3216235 0.3283873 0.3737928 0.3761574 0.4467005 0.4542370 0.4724247 0.4734896 0.4753863 0.5626115 0.5942978 0.6239958 0.6756554 0.8006947 0.8206386 0.8788697 0.9056040 0.9128277 0.9555586 1.0103265 1.0555340 1.0892983 1.1099678 1.1464813 1.1818933 1.1988630 1.2007139 1.2153245 1.2701528 1.2761354 1.2867947 1.3280252 1.3374076 1.4203903 1.4429777 1.4742037 1.6536168 1.7018607 1.7446611 1.7660859 1.7825115 1.8320827 1.8648318 1.8862654 1.8934932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 943.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.22000 0.14000 2895 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852560 -3.3825924 -3.3824347 -3.3797924 -3.3764864 -3.3758816 -2.0032929 -2.0032679 -2.0032063 -2.0031713 -2.0031114 -2.0030349 -2.0023116 -2.0023002 -2.0021662 -2.0021220 -1.4565986 -0.3997999 -0.3818473 -0.3799000 -0.2493715 -0.1953241 0.2225307 0.2723950 0.2883658 0.3263168 0.3314325 0.3724005 0.3781137 0.4422703 0.4505375 0.4669941 0.4704627 0.4742843 0.5628112 0.5884753 0.6213953 0.6675950 0.8094803 0.8212356 0.8672219 0.9049577 0.9139134 0.9367728 1.0236825 1.0809918 1.0960195 1.1233795 1.1588627 1.1885297 1.2033733 1.2154496 1.2216661 1.2661561 1.2892267 1.2896066 1.3387280 1.3419309 1.4166430 1.4235465 1.4605518 1.6670378 1.6887204 1.7332335 1.7700094 1.8023975 1.8547462 1.8677068 1.8934354 1.9188419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.24000 0.14000 2896 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852941 -3.3827865 -3.3822481 -3.3797631 -3.3764511 -3.3759135 -2.0033045 -2.0032839 -2.0031918 -2.0031722 -2.0030941 -2.0030165 -2.0023102 -2.0022952 -2.0021612 -2.0021181 -1.4560054 -0.4022234 -0.3829839 -0.3791914 -0.2433749 -0.1967714 0.2171273 0.2604665 0.2949978 0.3313464 0.3346300 0.3695645 0.3809939 0.4374045 0.4461181 0.4614286 0.4676835 0.4739765 0.5627614 0.5821725 0.6197961 0.6578058 0.8081165 0.8335138 0.8569089 0.9006767 0.9131363 0.9253308 1.0406683 1.1010727 1.1087547 1.1338573 1.1758140 1.1930711 1.2062350 1.2200507 1.2374274 1.2641343 1.2945056 1.3030152 1.3440095 1.3521397 1.4030704 1.4118176 1.4473861 1.6669263 1.6826434 1.7318929 1.7713825 1.8216202 1.8404228 1.8930095 1.9129075 1.9541487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.14000 2897 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853327 -3.3831391 -3.3819053 -3.3797340 -3.3764159 -3.3759457 -2.0033192 -2.0032994 -2.0031956 -2.0031753 -2.0030821 -2.0030245 -2.0023226 -2.0022973 -2.0021612 -2.0021161 -1.4554141 -0.4042246 -0.3860153 -0.3766510 -0.2377891 -0.1979342 0.2117093 0.2490375 0.3017999 0.3364651 0.3379621 0.3664983 0.3837526 0.4323496 0.4413028 0.4558932 0.4652513 0.4740969 0.5623746 0.5755755 0.6184520 0.6460107 0.8058854 0.8482516 0.8495747 0.8968690 0.8978693 0.9315927 1.0594442 1.1107042 1.1314398 1.1418675 1.1919642 1.1984871 1.2087688 1.2227047 1.2460811 1.2656964 1.3041813 1.3167237 1.3486553 1.3619047 1.3850117 1.4071979 1.4343784 1.6450781 1.6977055 1.7360953 1.7700437 1.8272475 1.8400777 1.9058541 1.9483774 1.9800419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.28000 0.14000 2898 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853702 -3.3834864 -3.3815679 -3.3797050 -3.3763811 -3.3759773 -2.0033358 -2.0032984 -2.0031935 -2.0031740 -2.0030577 -2.0030128 -2.0023267 -2.0022970 -2.0021581 -2.0021055 -1.4548341 -0.4058048 -0.3889683 -0.3742657 -0.2326913 -0.1987901 0.2067913 0.2382372 0.3082161 0.3407403 0.3417950 0.3638974 0.3862249 0.4273042 0.4364263 0.4504645 0.4632712 0.4744760 0.5611768 0.5692975 0.6164074 0.6324381 0.8048088 0.8460999 0.8619518 0.8839612 0.8955517 0.9401247 1.0788229 1.1200564 1.1485864 1.1531600 1.1985351 1.2071344 1.2108620 1.2257830 1.2508780 1.2679879 1.3183367 1.3301198 1.3528599 1.3663788 1.3733397 1.4082976 1.4228086 1.6246128 1.7138358 1.7431033 1.7658253 1.8178764 1.8570846 1.9178451 1.9715236 1.9850792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.14000 2899 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854075 -3.3838228 -3.3812418 -3.3796773 -3.3763477 -3.3760085 -2.0033508 -2.0033200 -2.0031933 -2.0031793 -2.0030154 -2.0029849 -2.0023397 -2.0023073 -2.0021493 -2.0020880 -1.4542743 -0.4069824 -0.3917981 -0.3720834 -0.2281476 -0.1993345 0.2027014 0.2281641 0.3138588 0.3438757 0.3450076 0.3632507 0.3883025 0.4224102 0.4317589 0.4452450 0.4618386 0.4750028 0.5573216 0.5652994 0.6115724 0.6188875 0.8046778 0.8467615 0.8696710 0.8750777 0.9003663 0.9491555 1.0975006 1.1297844 1.1550491 1.1709993 1.2009469 1.2075944 1.2129065 1.2304020 1.2518478 1.2745917 1.3328792 1.3400558 1.3536783 1.3659674 1.3695819 1.4173139 1.4193955 1.6069494 1.7302948 1.7507280 1.7595803 1.8120360 1.8731631 1.9201805 1.9531664 1.9930274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.14000 2900 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854422 -3.3841417 -3.3809318 -3.3796504 -3.3763152 -3.3760377 -2.0033549 -2.0033290 -2.0031867 -2.0031769 -2.0029974 -2.0029715 -2.0023429 -2.0023089 -2.0021468 -2.0020820 -1.4537434 -0.4077898 -0.3944646 -0.3701367 -0.2242100 -0.1995775 0.1996430 0.2189022 0.3184405 0.3444745 0.3473401 0.3663027 0.3899271 0.4177768 0.4275134 0.4403632 0.4610426 0.4756091 0.5506507 0.5638547 0.5983177 0.6112069 0.8050599 0.8502531 0.8687339 0.8736980 0.9133577 0.9583248 1.1138910 1.1394503 1.1610808 1.1848169 1.1980268 1.2065597 1.2126306 1.2345946 1.2476591 1.2850811 1.3397097 1.3479956 1.3522348 1.3627938 1.3765203 1.4243441 1.4377126 1.5924962 1.7412520 1.7517100 1.7644512 1.8092388 1.8805620 1.9108409 1.9297338 1.9829993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.14000 2901 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854743 -3.3844411 -3.3806427 -3.3796254 -3.3762856 -3.3760650 -2.0033735 -2.0033361 -2.0031850 -2.0031750 -2.0029801 -2.0029587 -2.0023479 -2.0023101 -2.0021431 -2.0020754 -1.4532495 -0.4082705 -0.3969313 -0.3684445 -0.2209152 -0.1995392 0.1977066 0.2105194 0.3217477 0.3420511 0.3500680 0.3723474 0.3910932 0.4134936 0.4237863 0.4359277 0.4609523 0.4762418 0.5431100 0.5630218 0.5817417 0.6050047 0.8054663 0.8538089 0.8701147 0.8756393 0.9303327 0.9673313 1.1252080 1.1486562 1.1665932 1.1894973 1.1952372 1.2071821 1.2106467 1.2311739 1.2494526 1.2902158 1.3305673 1.3534428 1.3564836 1.3664862 1.3935515 1.4409733 1.4604995 1.5813386 1.7317783 1.7631282 1.7780522 1.8081489 1.8601287 1.9057301 1.9142696 1.9742838 1.9889965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.14000 2902 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855035 -3.3847135 -3.3803798 -3.3796028 -3.3762580 -3.3760898 -2.0033792 -2.0033423 -2.0031767 -2.0031736 -2.0029737 -2.0029417 -2.0023771 -2.0023267 -2.0021459 -2.0020918 -1.4528000 -0.4084780 -0.3991663 -0.3670124 -0.2182801 -0.1992472 0.1968831 0.2030729 0.3236596 0.3387948 0.3525627 0.3798870 0.3918997 0.4096275 0.4205795 0.4320992 0.4616258 0.4768622 0.5353542 0.5605616 0.5664721 0.5982569 0.8053460 0.8584194 0.8683906 0.8873035 0.9486277 0.9758917 1.1270879 1.1569644 1.1710987 1.1844597 1.2019712 1.2044598 1.2085976 1.2248967 1.2545408 1.2858544 1.3206055 1.3481691 1.3647129 1.3874200 1.4139189 1.4607359 1.4866702 1.5735033 1.7183883 1.7723124 1.7947823 1.8078521 1.8287106 1.8828961 1.9155279 1.9628728 1.9766230 1.9982291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.14000 2903 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849565 -3.3801460 -3.3795833 -3.3762341 -3.3761118 -2.0033907 -2.0033543 -2.0031747 -2.0031741 -2.0029665 -2.0029307 -2.0023828 -2.0023637 -2.0021491 -2.0020975 -1.4524017 -0.4084727 -0.4011423 -0.3658350 -0.2162922 -0.1987420 0.1965652 0.1971070 0.3241990 0.3355450 0.3547308 0.3880564 0.3925357 0.4062709 0.4178194 0.4290766 0.4630929 0.4774378 0.5276015 0.5461493 0.5632813 0.5913779 0.8044834 0.8658204 0.8665714 0.9036182 0.9666560 0.9840575 1.1178720 1.1642169 1.1749028 1.1831518 1.1976133 1.2060434 1.2071219 1.2215121 1.2576847 1.2730578 1.3148727 1.3447745 1.3787481 1.4095712 1.4361121 1.4801936 1.5154698 1.5689647 1.7041551 1.7753019 1.7902099 1.8058567 1.8207483 1.8626369 1.9035069 1.9495755 1.9703768 1.9956904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.14000 2904 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855521 -3.3851654 -3.3799456 -3.3795665 -3.3762138 -3.3761312 -2.0034180 -2.0033687 -2.0031798 -2.0031783 -2.0029605 -2.0029272 -2.0023969 -2.0023703 -2.0021528 -2.0021005 -1.4520605 -0.4083179 -0.4028369 -0.3648980 -0.2148980 -0.1980882 0.1911591 0.1980435 0.3236250 0.3325973 0.3565345 0.3926721 0.3965267 0.4036197 0.4154622 0.4272905 0.4653394 0.4779446 0.5199746 0.5294594 0.5627616 0.5849623 0.8031356 0.8640077 0.8774419 0.9224550 0.9799779 0.9949030 1.1024281 1.1696642 1.1763201 1.1812214 1.1893284 1.2056363 1.2104972 1.2206437 1.2562167 1.2585053 1.3131819 1.3435010 1.3963902 1.4310177 1.4597067 1.4973577 1.5461003 1.5676667 1.6899497 1.7512606 1.7829032 1.7970582 1.8367303 1.8507065 1.8834379 1.9391756 1.9683834 1.9975561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 641.339 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.42000 0.14000 2905 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855708 -3.3853360 -3.3797820 -3.3795520 -3.3761968 -3.3761467 -2.0034199 -2.0033732 -2.0031847 -2.0031775 -2.0029435 -2.0029247 -2.0024009 -2.0023924 -2.0021537 -2.0020959 -1.4517814 -0.4080750 -0.4042350 -0.3641826 -0.2140002 -0.1973790 0.1867702 0.1995099 0.3224452 0.3299726 0.3579627 0.3931959 0.4001797 0.4047188 0.4136548 0.4277965 0.4683159 0.4783599 0.5121154 0.5136553 0.5624686 0.5794902 0.8016888 0.8622596 0.8911179 0.9426757 0.9838042 1.0117691 1.0852283 1.1659662 1.1731642 1.1805669 1.1863491 1.2070187 1.2132299 1.2206350 1.2400594 1.2574343 1.3138586 1.3432269 1.4162070 1.4500119 1.4843247 1.5110158 1.5690304 1.5776822 1.6769963 1.7171552 1.7801256 1.7851898 1.8282592 1.8521772 1.8758417 1.9379065 1.9671966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.14000 2906 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855846 -3.3854659 -3.3796562 -3.3795406 -3.3761831 -3.3761585 -2.0034213 -2.0033690 -2.0031851 -2.0031711 -2.0029114 -2.0028883 -2.0024225 -2.0023797 -2.0021412 -2.0020740 -1.4515684 -0.4077955 -0.4053307 -0.3636684 -0.2134757 -0.1967228 0.1834583 0.2011075 0.3212198 0.3276642 0.3590173 0.3936146 0.3988170 0.4079174 0.4129537 0.4324173 0.4718735 0.4786383 0.4973063 0.5059905 0.5622753 0.5752602 0.8004289 0.8609106 0.9064498 0.9624060 0.9821946 1.0299416 1.0680945 1.1528560 1.1679682 1.1835473 1.1878472 1.2086795 1.2151779 1.2193373 1.2276914 1.2563655 1.3154298 1.3432891 1.4364331 1.4647933 1.5095784 1.5213283 1.5713253 1.6084399 1.6670176 1.6836416 1.7686603 1.7771740 1.8193810 1.8268056 1.8993437 1.9446576 1.9664802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.14000 2907 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855938 -3.3855535 -3.3795704 -3.3795332 -3.3761738 -3.3761666 -2.0034172 -2.0033710 -2.0031808 -2.0031676 -2.0028922 -2.0028754 -2.0024127 -2.0023616 -2.0021328 -2.0020661 -1.4514247 -0.4075117 -0.4061326 -0.3633372 -0.2132043 -0.1962213 0.1812407 0.2024553 0.3203275 0.3258267 0.3597063 0.3939534 0.3976994 0.4080782 0.4131275 0.4411516 0.4756286 0.4783220 0.4831244 0.5000090 0.5621520 0.5724045 0.7995210 0.8599970 0.9224338 0.9681716 0.9892477 1.0444349 1.0531742 1.1386001 1.1639393 1.1871906 1.1896113 1.2053112 1.2158572 1.2168894 1.2243624 1.2555763 1.3168359 1.3434983 1.4544296 1.4737924 1.5282502 1.5349069 1.5720914 1.6353627 1.6521786 1.6627957 1.7551224 1.7717903 1.8010006 1.8145440 1.9244403 1.9547468 1.9664827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.14000 2908 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855987 -3.3855979 -3.3795293 -3.3795279 -3.3761708 -3.3761691 -2.0034276 -2.0033634 -2.0031849 -2.0031644 -2.0028812 -2.0028748 -2.0024115 -2.0023636 -2.0021215 -2.0020680 -1.4513524 -0.4072473 -0.4066482 -0.3631753 -0.2130934 -0.1959509 0.1801285 0.2032249 0.3198994 0.3247655 0.3600458 0.3941482 0.3971211 0.4076938 0.4131934 0.4512922 0.4693080 0.4786034 0.4795041 0.4959581 0.5620874 0.5709742 0.7990494 0.8595368 0.9369347 0.9587053 1.0065779 1.0334822 1.0592005 1.1283277 1.1619537 1.1891243 1.1914951 1.1991446 1.2156883 1.2173525 1.2239629 1.2552649 1.3176357 1.3436247 1.4668847 1.4761432 1.5337790 1.5511906 1.5741827 1.6270327 1.6546692 1.6617297 1.7469199 1.7683101 1.7830515 1.8125280 1.9433755 1.9631636 1.9671292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.14000 2909 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849899 -3.3849895 -3.3799972 -3.3799965 -3.3767335 -3.3756547 -2.0032140 -2.0031627 -2.0031624 -2.0031394 -2.0031375 -2.0031188 -2.0022909 -2.0021946 -2.0021938 -2.0020826 -1.4607788 -0.4028402 -0.3583586 -0.3577115 -0.3121404 -0.1782468 0.1985027 0.2971621 0.3108179 0.3110480 0.3518086 0.3780108 0.3783554 0.4549889 0.4574954 0.4967047 0.5173329 0.5174168 0.5414585 0.6211512 0.7044208 0.7239852 0.7242682 0.7967960 0.8550950 0.8810005 0.9098523 0.9602613 0.9622839 0.9785527 1.1148717 1.1303079 1.1327383 1.1658403 1.1867411 1.1917770 1.1954407 1.1999044 1.2394850 1.2406949 1.2916901 1.4099261 1.4116856 1.4646691 1.5510122 1.5634401 1.5799043 1.5934608 1.5951952 1.6550587 1.8553281 1.9351057 1.9893358 1.9949159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.12000 0.16000 2910 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850827 -3.3839989 -3.3810019 -3.3799287 -3.3766289 -3.3757507 -2.0032346 -2.0032323 -2.0031843 -2.0031736 -2.0031433 -2.0030614 -2.0023173 -2.0022952 -2.0021610 -2.0021384 -1.4590219 -0.3943838 -0.3841688 -0.3660700 -0.2783779 -0.1871338 0.2247504 0.2827563 0.3089865 0.3177295 0.3295216 0.3642748 0.3791616 0.4552693 0.4597780 0.4843541 0.4850251 0.4928012 0.5606105 0.6079656 0.6487112 0.6949796 0.7571840 0.8340995 0.8742827 0.9155901 0.9346952 0.9721134 0.9792801 1.0189658 1.0766259 1.0966624 1.1105835 1.1394463 1.1717929 1.1942921 1.2019180 1.2343366 1.2785497 1.2885893 1.2929910 1.3290088 1.4174412 1.4824695 1.5323749 1.6170348 1.6755699 1.7085518 1.7187877 1.7374746 1.7801082 1.8476111 1.9218220 1.9485758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.14000 0.16000 2911 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851135 -3.3837201 -3.3812839 -3.3799046 -3.3766000 -3.3757771 -2.0032393 -2.0032306 -2.0031996 -2.0031573 -2.0031431 -2.0030533 -2.0023197 -2.0022739 -2.0021657 -2.0021270 -1.4585377 -0.3925641 -0.3877259 -0.3686424 -0.2717115 -0.1891405 0.2288417 0.2792342 0.3118568 0.3150955 0.3224644 0.3672078 0.3785807 0.4538146 0.4594315 0.4806884 0.4812425 0.4873750 0.5619219 0.6038939 0.6405897 0.6895361 0.7678100 0.8324402 0.8799104 0.9133658 0.9297400 0.9770929 0.9938255 1.0149523 1.0758854 1.0906699 1.1249849 1.1428260 1.1752561 1.1973177 1.2077778 1.2446320 1.2802798 1.2867860 1.2994505 1.3313981 1.4191436 1.4751754 1.5177945 1.6254856 1.7030849 1.7123680 1.7362871 1.7706679 1.7892465 1.8202716 1.9064494 1.9306554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.16000 0.16000 2912 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851477 -3.3834187 -3.3815912 -3.3798790 -3.3765691 -3.3758057 -2.0032542 -2.0032476 -2.0032067 -2.0031617 -2.0031424 -2.0030600 -2.0023013 -2.0022834 -2.0021651 -2.0021255 -1.4580145 -0.3935026 -0.3880569 -0.3714074 -0.2650470 -0.1911419 0.2305745 0.2781718 0.3036072 0.3154872 0.3239588 0.3702108 0.3775248 0.4515107 0.4581704 0.4771000 0.4780256 0.4820713 0.5628017 0.5995064 0.6337986 0.6837066 0.7793204 0.8293456 0.8845451 0.9062060 0.9251466 0.9739878 1.0043653 1.0232869 1.0751052 1.0937003 1.1383688 1.1534238 1.1808779 1.1998946 1.2125214 1.2562165 1.2781147 1.2846651 1.3098659 1.3345435 1.4199611 1.4647890 1.5014925 1.6352316 1.7048644 1.7361783 1.7543648 1.7903023 1.7945751 1.8177764 1.8930350 1.9127571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 678.460 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.22000 0.18000 0.16000 2913 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851831 -3.3830981 -3.3819183 -3.3798514 -3.3765363 -3.3758357 -2.0032741 -2.0032521 -2.0032057 -2.0031583 -2.0031275 -2.0030533 -2.0023063 -2.0022899 -2.0021663 -2.0021257 -1.4574610 -0.3965406 -0.3858239 -0.3743138 -0.2584789 -0.1930611 0.2292493 0.2802186 0.2914183 0.3194275 0.3265836 0.3729902 0.3761944 0.4482537 0.4558494 0.4737941 0.4748135 0.4775784 0.5633251 0.5947977 0.6284578 0.6773301 0.7910875 0.8257562 0.8831629 0.9017440 0.9204345 0.9648049 1.0060510 1.0464438 1.0785877 1.1050025 1.1457262 1.1671752 1.1919013 1.2027047 1.2170520 1.2675210 1.2741993 1.2856335 1.3207241 1.3380445 1.4196872 1.4505239 1.4851703 1.6462465 1.7020482 1.7511250 1.7651198 1.7800469 1.8144987 1.8526010 1.8821450 1.9002548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.20000 0.16000 2914 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852201 -3.3827642 -3.3822592 -3.3798231 -3.3765022 -3.3758670 -2.0032868 -2.0032628 -2.0032060 -2.0031704 -2.0031172 -2.0030410 -2.0023101 -2.0022983 -2.0021665 -2.0021232 -1.4568860 -0.3995155 -0.3832163 -0.3773082 -0.2520981 -0.1948280 0.2254388 0.2784438 0.2856967 0.3238145 0.3295299 0.3729600 0.3771300 0.4441610 0.4524941 0.4694193 0.4716999 0.4751788 0.5635360 0.5896553 0.6245957 0.6700071 0.8011028 0.8243524 0.8733130 0.9042983 0.9169370 0.9479249 1.0157032 1.0711974 1.0848053 1.1200537 1.1541988 1.1753850 1.2037160 1.2093622 1.2231085 1.2671151 1.2826879 1.2875672 1.3312085 1.3422752 1.4180261 1.4325831 1.4700403 1.6582646 1.6959591 1.7393668 1.7689741 1.7958803 1.8448213 1.8615053 1.8910401 1.9031695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.22000 0.16000 2915 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852587 -3.3826088 -3.3824218 -3.3797941 -3.3764672 -3.3758990 -2.0032998 -2.0032829 -2.0031924 -2.0031779 -2.0031025 -2.0030298 -2.0023099 -2.0022978 -2.0021637 -2.0021199 -1.4562989 -0.4021359 -0.3807449 -0.3801606 -0.2459927 -0.1963829 0.2203154 0.2666568 0.2917278 0.3285543 0.3326967 0.3704897 0.3799660 0.4395007 0.4483034 0.4642878 0.4687924 0.4743042 0.5634621 0.5839873 0.6220093 0.6612190 0.8050459 0.8302447 0.8624402 0.9048462 0.9170718 0.9304087 1.0306360 1.0902100 1.0981474 1.1337922 1.1670244 1.1810078 1.2068843 1.2180908 1.2352090 1.2642637 1.2908713 1.2954028 1.3405465 1.3483189 1.4120060 1.4158507 1.4559145 1.6695124 1.6831358 1.7314425 1.7723166 1.8129365 1.8477602 1.8768592 1.9046421 1.9337192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.16000 2916 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852976 -3.3829614 -3.3820781 -3.3797649 -3.3764318 -3.3759316 -2.0033135 -2.0032980 -2.0031953 -2.0031777 -2.0030885 -2.0030220 -2.0023252 -2.0023046 -2.0021648 -2.0021172 -1.4557090 -0.4043442 -0.3834163 -0.3779243 -0.2402470 -0.1976801 0.2148414 0.2550672 0.2985029 0.3334312 0.3360899 0.3675604 0.3828130 0.4345402 0.4435865 0.4589738 0.4661897 0.4741281 0.5630543 0.5778591 0.6201698 0.6505621 0.8046587 0.8421629 0.8535351 0.9021731 0.9072230 0.9288842 1.0482613 1.0993817 1.1215134 1.1436981 1.1818476 1.1879954 1.2089418 1.2218679 1.2449503 1.2651198 1.2975764 1.3079651 1.3474675 1.3568671 1.3937927 1.4118728 1.4424437 1.6585713 1.6872945 1.7326033 1.7726072 1.8270305 1.8376452 1.8968625 1.9324496 1.9631610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.26000 0.16000 2917 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853357 -3.3833116 -3.3817370 -3.3797357 -3.3763967 -3.3759634 -2.0033223 -2.0033057 -2.0031888 -2.0031767 -2.0030710 -2.0030180 -2.0023308 -2.0023031 -2.0021611 -2.0021138 -1.4551258 -0.4061276 -0.3863942 -0.3754595 -0.2349391 -0.1986911 0.2096460 0.2440202 0.3051547 0.3378597 0.3399221 0.3647230 0.3854299 0.4295062 0.4386838 0.4536454 0.4639992 0.4743298 0.5620226 0.5716914 0.6182420 0.6380202 0.8042501 0.8477480 0.8552061 0.8921671 0.9000843 0.9368565 1.0671840 1.1087710 1.1436927 1.1513880 1.1884086 1.2016501 1.2104913 1.2241826 1.2492915 1.2677693 1.3091352 1.3201922 1.3521708 1.3650095 1.3801273 1.4105524 1.4304360 1.6380094 1.7009104 1.7385009 1.7701933 1.8234171 1.8467841 1.9116322 1.9633100 1.9798217 1.9985019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.16000 2918 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853727 -3.3836542 -3.3814047 -3.3797074 -3.3763627 -3.3759947 -2.0033374 -2.0033218 -2.0031953 -2.0031787 -2.0030420 -2.0030006 -2.0023373 -2.0023076 -2.0021546 -2.0021006 -1.4545582 -0.4074952 -0.3892810 -0.3731739 -0.2301374 -0.1994047 0.2051293 0.2336425 0.3112142 0.3413472 0.3437651 0.3629679 0.3876873 0.4245675 0.4338947 0.4484203 0.4623143 0.4747482 0.5591184 0.5668600 0.6148781 0.6244394 0.8046862 0.8458380 0.8653926 0.8811097 0.9011117 0.9461505 1.0860886 1.1187505 1.1572723 1.1635864 1.1925429 1.2068935 1.2126762 1.2266934 1.2547594 1.2691980 1.3218497 1.3311057 1.3526326 1.3707247 1.3737560 1.4163793 1.4227802 1.6189957 1.7147740 1.7464561 1.7655451 1.8169722 1.8615278 1.9186243 1.9639359 1.9894191 1.9998450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.16000 2919 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839826 -3.3810858 -3.3796797 -3.3763294 -3.3760248 -2.0033512 -2.0033175 -2.0031855 -2.0031763 -2.0030031 -2.0029700 -2.0023397 -2.0023030 -2.0021457 -2.0020848 -1.4540151 -0.4084705 -0.3920326 -0.3711102 -0.2258986 -0.1998246 0.2015440 0.2240294 0.3163471 0.3436716 0.3461132 0.3641037 0.3895001 0.4198514 0.4294499 0.4434423 0.4612333 0.4752948 0.5532533 0.5645706 0.6052612 0.6146096 0.8055821 0.8476793 0.8674423 0.8773211 0.9088088 0.9559334 1.1036611 1.1291723 1.1633439 1.1790071 1.1956431 1.2029504 1.2134633 1.2300008 1.2550792 1.2770197 1.3333513 1.3363951 1.3522050 1.3687671 1.3784032 1.4250143 1.4309770 1.6028251 1.7271077 1.7515040 1.7645344 1.8133060 1.8735296 1.9108018 1.9434740 1.9819776 1.9990284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.32000 0.16000 2920 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854419 -3.3842924 -3.3807858 -3.3796538 -3.3762985 -3.3760532 -2.0033579 -2.0033327 -2.0031856 -2.0031763 -2.0029909 -2.0029638 -2.0023449 -2.0023078 -2.0021443 -2.0020790 -1.4535049 -0.4090893 -0.3946129 -0.3692949 -0.2222687 -0.1999647 0.1990284 0.2152573 0.3202978 0.3429133 0.3483485 0.3687375 0.3908329 0.4154577 0.4255038 0.4388385 0.4608307 0.4758952 0.5460158 0.5631835 0.5899473 0.6085235 0.8064955 0.8509837 0.8679659 0.8774520 0.9223463 0.9658692 1.1179907 1.1391852 1.1685197 1.1880771 1.1934708 1.2016807 1.2118906 1.2296227 1.2534052 1.2857174 1.3303982 1.3473773 1.3522004 1.3675607 1.3901448 1.4379913 1.4513551 1.5899422 1.7308400 1.7523920 1.7749751 1.8114414 1.8658132 1.9064431 1.9213628 1.9708832 1.9919130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.16000 2921 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854727 -3.3845795 -3.3805088 -3.3796306 -3.3762702 -3.3760794 -2.0033761 -2.0033467 -2.0031839 -2.0031742 -2.0029748 -2.0029494 -2.0023503 -2.0023248 -2.0021425 -2.0020722 -1.4530353 -0.4093968 -0.3969902 -0.3677396 -0.2192810 -0.1998411 0.1976187 0.2073914 0.3228866 0.3402090 0.3508380 0.3754493 0.3917313 0.4114754 0.4221025 0.4347544 0.4611671 0.4765030 0.5383804 0.5608474 0.5748507 0.6020053 0.8070159 0.8541761 0.8700491 0.8828155 0.9383153 0.9757474 1.1256135 1.1479753 1.1727694 1.1832756 1.1990912 1.2030791 1.2089591 1.2245429 1.2547651 1.2877828 1.3195523 1.3534470 1.3614430 1.3719022 1.4087607 1.4558122 1.4759659 1.5805660 1.7222118 1.7598562 1.7891007 1.8100644 1.8393135 1.8988296 1.9096423 1.9601017 1.9855598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.16000 2922 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855005 -3.3848375 -3.3802606 -3.3796091 -3.3762443 -3.3761028 -2.0033881 -2.0033528 -2.0031760 -2.0031750 -2.0029713 -2.0029420 -2.0023817 -2.0023629 -2.0021525 -2.0020999 -1.4526133 -0.4094458 -0.3991386 -0.3664435 -0.2169509 -0.1994757 0.1972396 0.2004965 0.3240472 0.3371437 0.3531092 0.3830995 0.3923469 0.4079906 0.4192023 0.4313819 0.4622787 0.4770821 0.5306535 0.5518192 0.5664474 0.5950623 0.8067660 0.8596443 0.8690814 0.8964281 0.9545394 0.9854787 1.1220947 1.1556643 1.1757187 1.1814156 1.1999725 1.2042630 1.2071492 1.2194430 1.2563068 1.2803242 1.3119022 1.3551158 1.3680417 1.3918799 1.4303012 1.4740657 1.5037598 1.5748052 1.7095388 1.7659587 1.7940205 1.8108065 1.8178101 1.8777142 1.9025387 1.9546472 1.9758456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.16000 2923 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850638 -3.3800428 -3.3795904 -3.3762221 -3.3761236 -2.0034085 -2.0033585 -2.0031791 -2.0031743 -2.0029632 -2.0029291 -2.0023851 -2.0023654 -2.0021497 -2.0021002 -1.4522452 -0.4092917 -0.4010395 -0.3653960 -0.2152578 -0.1989076 0.1945186 0.1978289 0.3239253 0.3342670 0.3550542 0.3906903 0.3930369 0.4052213 0.4167238 0.4290222 0.4641660 0.4775981 0.5229698 0.5366681 0.5644992 0.5882736 0.8057844 0.8670129 0.8688619 0.9140613 0.9688895 0.9956059 1.1096112 1.1631569 1.1763594 1.1816464 1.1936373 1.2057572 1.2081099 1.2174210 1.2561704 1.2658118 1.3103390 1.3531822 1.3831085 1.4134982 1.4532224 1.4905970 1.5338312 1.5726513 1.6959259 1.7570896 1.7814249 1.8042218 1.8284979 1.8608098 1.8880095 1.9479906 1.9666118 1.9991128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.40000 0.16000 2924 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855453 -3.3852536 -3.3798605 -3.3795743 -3.3762033 -3.3761410 -2.0034181 -2.0033635 -2.0031807 -2.0031774 -2.0029466 -2.0029244 -2.0023897 -2.0023758 -2.0021497 -2.0020955 -1.4519364 -0.4089887 -0.4026827 -0.3645794 -0.2141309 -0.1982128 0.1896531 0.1989734 0.3229558 0.3316770 0.3566405 0.3929241 0.3974348 0.4041215 0.4146819 0.4283357 0.4667943 0.4780144 0.5152672 0.5210580 0.5637596 0.5822016 0.8044450 0.8654940 0.8806079 0.9336702 0.9781650 1.0077418 1.0941253 1.1669635 1.1724732 1.1800596 1.1892891 1.2059248 1.2110452 1.2175437 1.2490853 1.2553520 1.3116424 1.3518980 1.4015180 1.4341852 1.4765044 1.5041418 1.5650030 1.5739374 1.6826928 1.7281032 1.7789607 1.7938982 1.8312352 1.8561744 1.8757803 1.9404410 1.9637616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.16000 2925 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855615 -3.3854045 -3.3797162 -3.3795608 -3.3761881 -3.3761549 -2.0034294 -2.0033624 -2.0031872 -2.0031755 -2.0029185 -2.0029157 -2.0024059 -2.0023803 -2.0021509 -2.0020840 -1.4516915 -0.4085824 -0.4040690 -0.3639733 -0.2134530 -0.1974999 0.1858310 0.2004455 0.3217271 0.3293228 0.3578575 0.3933600 0.3984389 0.4066142 0.4133499 0.4306848 0.4700610 0.4782618 0.5043887 0.5094328 0.5633473 0.5772451 0.8031200 0.8640547 0.8947441 0.9534285 0.9809657 1.0221090 1.0787224 1.1566673 1.1717398 1.1789601 1.1894481 1.2071981 1.2131759 1.2178025 1.2343649 1.2538287 1.3137720 1.3511867 1.4213765 1.4519665 1.4993660 1.5147803 1.5764914 1.5968927 1.6711689 1.6965929 1.7719809 1.7844735 1.8218026 1.8396178 1.8891353 1.9407120 1.9631150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.16000 2926 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855734 -3.3855132 -3.3796098 -3.3795516 -3.3761763 -3.3761647 -2.0034225 -2.0033658 -2.0031789 -2.0031705 -2.0029005 -2.0028895 -2.0024108 -2.0023684 -2.0021333 -2.0020702 -1.4515140 -0.4081024 -0.4052119 -0.3635572 -0.2130894 -0.1968881 0.1830869 0.2018663 0.3207093 0.3272762 0.3587151 0.3937121 0.3975351 0.4080143 0.4130887 0.4371781 0.4737340 0.4780109 0.4904231 0.5026748 0.5630933 0.5736344 0.8020519 0.8629828 0.9101601 0.9654789 0.9848718 1.0358555 1.0646268 1.1433633 1.1670768 1.1833893 1.1902576 1.2065382 1.2145710 1.2173826 1.2248075 1.2528443 1.3157394 1.3509478 1.4405930 1.4647785 1.5191811 1.5247709 1.5797764 1.6262416 1.6604085 1.6692385 1.7601409 1.7785031 1.8137650 1.8153396 1.9120629 1.9474817 1.9639242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.16000 2927 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855802 -3.3855795 -3.3795462 -3.3795449 -3.3761706 -3.3761699 -2.0034022 -2.0033783 -2.0031807 -2.0031698 -2.0028971 -2.0028762 -2.0024092 -2.0023581 -2.0021439 -2.0020664 -1.4514065 -0.4075587 -0.4061376 -0.3633150 -0.2129231 -0.1964776 0.1814344 0.2028900 0.3201181 0.3258019 0.3592198 0.3939632 0.3968150 0.4078489 0.4131977 0.4465520 0.4734301 0.4773999 0.4814632 0.4974731 0.5629527 0.5714459 0.8013707 0.8623245 0.9255376 0.9594889 1.0008594 1.0400269 1.0573313 1.1319814 1.1642946 1.1873426 1.1908906 1.2011094 1.2154136 1.2173790 1.2220749 1.2520774 1.3170194 1.3508724 1.4564973 1.4705243 1.5280633 1.5389130 1.5841462 1.6365957 1.6497834 1.6626908 1.7514602 1.7739937 1.7911604 1.8111614 1.9327615 1.9554265 1.9668674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.16000 2928 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856015 -3.3855825 -3.3795442 -3.3795240 -3.3761730 -3.3761675 -2.0034138 -2.0033811 -2.0031842 -2.0031760 -2.0028816 -2.0028738 -2.0024053 -2.0023592 -2.0021393 -2.0020648 -1.4513705 -0.4070412 -0.4067796 -0.3632355 -0.2128766 -0.1963334 0.1808821 0.2032624 0.3199405 0.3252497 0.3593869 0.3940544 0.3965600 0.4076700 0.4132245 0.4536958 0.4661657 0.4790406 0.4804199 0.4952132 0.5629054 0.5707169 0.8011367 0.8621020 0.9352630 0.9519223 1.0123590 1.0329674 1.0592500 1.1271961 1.1635171 1.1887202 1.1920066 1.1971694 1.2156398 1.2172273 1.2216154 1.2519465 1.3174755 1.3508632 1.4647382 1.4699608 1.5310132 1.5446544 1.5895289 1.6225705 1.6590846 1.6621105 1.7492497 1.7720971 1.7802472 1.8101266 1.9415438 1.9612661 1.9677953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 905.612 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.215 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.96000 0.16000 2929 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849766 -3.3849749 -3.3800136 -3.3800114 -3.3767302 -3.3756588 -2.0032483 -2.0031827 -2.0031638 -2.0031614 -2.0031583 -2.0031068 -2.0022710 -2.0022516 -2.0021863 -2.0021250 -1.4607215 -0.4028880 -0.3601064 -0.3576286 -0.3098391 -0.1789989 0.1999849 0.2970029 0.3100322 0.3108868 0.3522992 0.3767923 0.3781714 0.4554726 0.4573361 0.4962700 0.5157448 0.5159555 0.5434321 0.6212241 0.6990494 0.7222924 0.7227804 0.8029022 0.8554315 0.8840186 0.9106517 0.9597270 0.9675745 0.9794704 1.1065478 1.1301105 1.1353058 1.1612896 1.1773064 1.1908067 1.1955106 1.2035794 1.2427962 1.2463599 1.2941669 1.4028332 1.4082589 1.4683939 1.5593686 1.5637861 1.5823028 1.5962940 1.6034399 1.6582771 1.8455062 1.9286545 1.9809326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.16000 2930 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3849733 -3.3800145 -3.3799899 -3.3767324 -3.3756560 -2.0032170 -2.0031670 -2.0031612 -2.0031595 -2.0031413 -2.0030909 -2.0022775 -2.0022376 -2.0021771 -2.0020857 -1.4607594 -0.4030849 -0.3586853 -0.3579514 -0.3108895 -0.1787989 0.1993351 0.2969143 0.3103023 0.3110792 0.3519668 0.3773937 0.3786770 0.4553202 0.4573426 0.4965654 0.5164471 0.5175214 0.5421049 0.6214686 0.7000524 0.7218762 0.7250059 0.7994655 0.8558793 0.8821705 0.9116348 0.9598725 0.9643197 0.9791572 1.1108151 1.1272937 1.1344432 1.1634586 1.1851368 1.1894516 1.1953653 1.2027019 1.2413893 1.2436064 1.2933621 1.4052616 1.4153186 1.4631935 1.5554392 1.5634857 1.5815680 1.5931819 1.5993656 1.6571039 1.8483151 1.9348198 1.9824675 1.9935481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1211.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.18000 0.12000 0.18000 2931 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850709 -3.3838660 -3.3811370 -3.3799436 -3.3766120 -3.3757660 -2.0032384 -2.0032266 -2.0031820 -2.0031590 -2.0031439 -2.0030662 -2.0023210 -2.0022728 -2.0021600 -2.0021293 -1.4587556 -0.3937202 -0.3874045 -0.3659965 -0.2741385 -0.1887252 0.2279536 0.2802102 0.3105784 0.3172715 0.3247390 0.3662765 0.3779071 0.4540200 0.4602265 0.4822413 0.4824157 0.4897600 0.5630716 0.6025584 0.6486102 0.6900438 0.7601001 0.8357837 0.8734234 0.9150382 0.9370707 0.9762089 0.9869112 1.0187758 1.0706682 1.0940384 1.1170926 1.1450208 1.1664927 1.1957875 1.2088217 1.2409337 1.2790862 1.2892346 1.2944993 1.3322315 1.4121497 1.4806105 1.5321935 1.6213892 1.6881682 1.7056705 1.7311789 1.7573399 1.7844392 1.8346410 1.9068268 1.9422467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.14000 0.18000 2932 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851029 -3.3835746 -3.3814327 -3.3799193 -3.3765821 -3.3757936 -2.0032475 -2.0032450 -2.0031882 -2.0031556 -2.0031448 -2.0030546 -2.0023195 -2.0022752 -2.0021678 -2.0021251 -1.4582556 -0.3937240 -0.3888881 -0.3685975 -0.2675659 -0.1907074 0.2308911 0.2778873 0.3095425 0.3139534 0.3225182 0.3692606 0.3771253 0.4521292 0.4593519 0.4781860 0.4792233 0.4847319 0.5640758 0.5983323 0.6410607 0.6844305 0.7710124 0.8339481 0.8787571 0.9088749 0.9336810 0.9747692 1.0021761 1.0220185 1.0682295 1.0907290 1.1337582 1.1482033 1.1731609 1.1991475 1.2147030 1.2510806 1.2791477 1.2851128 1.3036581 1.3351559 1.4143048 1.4711927 1.5157218 1.6301181 1.7006266 1.7219455 1.7493094 1.7867127 1.7995733 1.8090417 1.8922544 1.9253479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.16000 0.18000 2933 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851383 -3.3832632 -3.3817500 -3.3798926 -3.3765501 -3.3758233 -2.0032591 -2.0032544 -2.0032080 -2.0031641 -2.0031404 -2.0030582 -2.0023043 -2.0022909 -2.0021660 -2.0021236 -1.4577213 -0.3965606 -0.3870725 -0.3713770 -0.2610354 -0.1926474 0.2309685 0.2784523 0.2979115 0.3174219 0.3247532 0.3721545 0.3760044 0.4493314 0.4574441 0.4747212 0.4759915 0.4801318 0.5646365 0.5940585 0.6345708 0.6784334 0.7821240 0.8310797 0.8827333 0.9005440 0.9297267 0.9708466 1.0038622 1.0401476 1.0681609 1.0989738 1.1462151 1.1542452 1.1845069 1.2019700 1.2200682 1.2620428 1.2757027 1.2849202 1.3135540 1.3390249 1.4156610 1.4583433 1.4983326 1.6396704 1.6997215 1.7464248 1.7650498 1.7874058 1.8027709 1.8324067 1.8814358 1.9105848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.18000 0.18000 2934 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851745 -3.3829351 -3.3820846 -3.3798643 -3.3765166 -3.3758539 -2.0032799 -2.0032574 -2.0032058 -2.0031620 -2.0031254 -2.0030438 -2.0023072 -2.0022980 -2.0021652 -2.0021245 -1.4571614 -0.3996586 -0.3845442 -0.3742813 -0.2546409 -0.1944726 0.2281655 0.2808692 0.2870361 0.3214473 0.3275750 0.3730752 0.3763451 0.4456329 0.4544579 0.4711344 0.4728182 0.4767367 0.5648337 0.5895987 0.6293422 0.6717521 0.7921747 0.8290469 0.8784277 0.8994778 0.9253688 0.9586607 1.0084330 1.0634233 1.0728752 1.1136939 1.1535906 1.1617036 1.1990306 1.2056010 1.2264125 1.2669081 1.2776868 1.2862160 1.3235921 1.3436236 1.4161434 1.4418416 1.4814794 1.6501351 1.6977173 1.7501240 1.7662551 1.7936017 1.8251854 1.8593269 1.8782438 1.9047915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.20000 0.18000 2935 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852124 -3.3825963 -3.3824306 -3.3798360 -3.3764821 -3.3758858 -2.0032907 -2.0032857 -2.0032020 -2.0031746 -2.0031104 -2.0030362 -2.0023162 -2.0023050 -2.0021684 -2.0021213 -1.4565849 -0.4024596 -0.3819026 -0.3772502 -0.2484715 -0.1961198 0.2235180 0.2726705 0.2889186 0.3258330 0.3307052 0.3710412 0.3791046 0.4412374 0.4505416 0.4667581 0.4698028 0.4750004 0.5647003 0.5847233 0.6254478 0.6638951 0.7987665 0.8311621 0.8682223 0.9041388 0.9217827 0.9412638 1.0202526 1.0787437 1.0887381 1.1304639 1.1616496 1.1681277 1.2057162 1.2139774 1.2361127 1.2641560 1.2876848 1.2893060 1.3329989 1.3493312 1.4152577 1.4232466 1.4657557 1.6607862 1.6914936 1.7354635 1.7730523 1.8078503 1.8477596 1.8623696 1.8953073 1.9186369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 964.921 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.088 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.22000 0.18000 2936 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852505 -3.3827826 -3.3822526 -3.3798066 -3.3764468 -3.3759179 -2.0033086 -2.0032936 -2.0031935 -2.0031761 -2.0030956 -2.0030294 -2.0023216 -2.0023050 -2.0021664 -2.0021189 -1.4560010 -0.4048627 -0.3804248 -0.3791028 -0.2426112 -0.1975384 0.2181313 0.2611768 0.2953466 0.3303875 0.3341384 0.3683510 0.3820276 0.4364233 0.4459845 0.4618745 0.4670543 0.4743562 0.5642150 0.5793116 0.6226694 0.6543728 0.8010277 0.8391165 0.8584813 0.9067389 0.9158879 0.9299683 1.0360644 1.0872601 1.1124640 1.1444408 1.1708615 1.1771816 1.2083255 1.2199804 1.2454659 1.2644578 1.2926978 1.3000765 1.3414867 1.3569148 1.4033582 1.4148644 1.4510334 1.6667230 1.6818591 1.7308679 1.7759819 1.8198668 1.8435763 1.8833347 1.9176407 1.9448127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.24000 0.18000 2937 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852893 -3.3831347 -3.3819097 -3.3797773 -3.3764115 -3.3759504 -2.0033208 -2.0033046 -2.0031992 -2.0031770 -2.0030815 -2.0030216 -2.0023302 -2.0023092 -2.0021648 -2.0021163 -1.4554192 -0.4068392 -0.3833187 -0.3766670 -0.2371376 -0.1986941 0.2127655 0.2499977 0.3020771 0.3347231 0.3379803 0.3655237 0.3847674 0.4314431 0.4411152 0.4567945 0.4646789 0.4742891 0.5631653 0.5735837 0.6204005 0.6429574 0.8017987 0.8501489 0.8509584 0.9012695 0.9061674 0.9343872 1.0538883 1.0967428 1.1350327 1.1538617 1.1765656 1.1927457 1.2098638 1.2227445 1.2482386 1.2684897 1.3015572 1.3111379 1.3473810 1.3661778 1.3883070 1.4136475 1.4379377 1.6518644 1.6885356 1.7343242 1.7756709 1.8244408 1.8424651 1.9022008 1.9456503 1.9674395 1.9968445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.26000 0.18000 2938 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853267 -3.3834812 -3.3815720 -3.3797481 -3.3763768 -3.3759818 -2.0033258 -2.0033096 -2.0031902 -2.0031744 -2.0030451 -2.0029969 -2.0023318 -2.0023034 -2.0021535 -2.0021019 -1.4548484 -0.4083864 -0.3862446 -0.3742994 -0.2321197 -0.1995702 0.2079065 0.2393975 0.3084454 0.3384365 0.3420530 0.3632133 0.3871867 0.4264972 0.4362431 0.4516916 0.4627849 0.4745477 0.5606947 0.5685362 0.6176338 0.6300242 0.8030795 0.8465796 0.8606354 0.8884237 0.9057265 0.9433468 1.0724872 1.1071848 1.1551500 1.1609758 1.1814193 1.2046323 1.2118314 1.2237298 1.2520601 1.2696518 1.3125813 1.3222663 1.3489521 1.3763549 1.3791107 1.4163138 1.4287332 1.6324873 1.6998001 1.7413516 1.7728184 1.8206245 1.8524961 1.9134385 1.9629276 1.9808964 1.9943562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.28000 0.18000 2939 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838177 -3.3812457 -3.3797209 -3.3763432 -3.3760126 -2.0033468 -2.0033314 -2.0031896 -2.0031761 -2.0030218 -2.0029804 -2.0023414 -2.0023193 -2.0021524 -2.0020924 -1.4542977 -0.4095193 -0.3890756 -0.3721337 -0.2276164 -0.2001661 0.2038610 0.2295008 0.3140493 0.3413533 0.3452078 0.3627902 0.3891718 0.4217313 0.4316198 0.4467210 0.4614555 0.4749877 0.5555405 0.5655439 0.6113746 0.6183138 0.8049151 0.8460103 0.8657207 0.8818770 0.9088607 0.9536331 1.0904188 1.1183808 1.1658979 1.1723658 1.1857467 1.2034443 1.2133755 1.2266038 1.2589262 1.2696175 1.3222038 1.3300640 1.3493915 1.3737840 1.3850227 1.4265102 1.4276313 1.6147796 1.7106894 1.7485673 1.7694515 1.8171304 1.8634711 1.9100492 1.9530253 1.9786801 1.9942216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.18000 2940 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853972 -3.3841373 -3.3809355 -3.3796939 -3.3763111 -3.3760419 -2.0033533 -2.0033288 -2.0031833 -2.0031749 -2.0029959 -2.0029554 -2.0023428 -2.0023172 -2.0021441 -2.0020817 -1.4537755 -0.4102637 -0.3917714 -0.3702063 -0.2236770 -0.2004913 0.2008133 0.2203989 0.3185954 0.3425117 0.3470218 0.3657123 0.3906669 0.4172650 0.4274409 0.4420392 0.4607876 0.4755314 0.5486666 0.5636338 0.5978567 0.6119076 0.8067196 0.8485112 0.8653184 0.8816178 0.9176134 0.9644837 1.1064612 1.1296987 1.1709001 1.1836778 1.1899595 1.1969002 1.2123314 1.2281123 1.2593850 1.2771860 1.3276933 1.3354443 1.3477473 1.3755180 1.3920167 1.4372155 1.4442168 1.6000281 1.7191699 1.7504648 1.7729587 1.8150344 1.8638157 1.9016748 1.9348427 1.9672559 1.9898290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.18000 2941 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854299 -3.3844361 -3.3806465 -3.3796682 -3.3762812 -3.3760693 -2.0033603 -2.0033393 -2.0031845 -2.0031749 -2.0029843 -2.0029549 -2.0023459 -2.0023081 -2.0021417 -2.0020755 -1.4532897 -0.4106567 -0.3943012 -0.3685360 -0.2203448 -0.2005565 0.1988426 0.2121645 0.3218552 0.3409928 0.3491269 0.3713322 0.3916829 0.4131927 0.4238029 0.4377982 0.4608362 0.4761110 0.5411956 0.5611054 0.5833415 0.6057651 0.8080982 0.8512870 0.8678870 0.8834242 0.9303641 0.9755249 1.1186205 1.1395692 1.1747598 1.1820036 1.1944160 1.1978014 1.2093523 1.2252017 1.2583598 1.2842597 1.3200731 1.3450201 1.3517442 1.3781171 1.4054126 1.4533210 1.4670309 1.5888154 1.7203028 1.7508996 1.7834829 1.8123949 1.8451369 1.9025503 1.9142771 1.9558712 1.9877290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.18000 2942 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854596 -3.3847098 -3.3803838 -3.3796454 -3.3762545 -3.3760942 -2.0033853 -2.0033470 -2.0031832 -2.0031746 -2.0029739 -2.0029511 -2.0023780 -2.0023292 -2.0021500 -2.0020944 -1.4528477 -0.4107430 -0.3966403 -0.3671275 -0.2176559 -0.2003691 0.1979227 0.2048638 0.3236854 0.3383586 0.3513684 0.3782742 0.3923133 0.4096075 0.4207042 0.4341653 0.4616431 0.4766755 0.5335339 0.5549264 0.5723367 0.5989504 0.8087299 0.8547127 0.8709206 0.8910531 0.9445641 0.9864468 1.1225968 1.1467866 1.1768745 1.1785876 1.1974877 1.2016641 1.2059544 1.2198323 1.2577467 1.2846759 1.3089976 1.3543078 1.3617770 1.3834102 1.4247725 1.4706941 1.4937721 1.5813996 1.7126224 1.7551429 1.7915451 1.8054655 1.8283716 1.8929048 1.8983089 1.9513122 1.9867657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1127.786 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.42000 0.36000 0.18000 2943 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854855 -3.3849518 -3.3801501 -3.3796252 -3.3762300 -3.3761164 -2.0033982 -2.0033524 -2.0031786 -2.0031738 -2.0029661 -2.0029408 -2.0023833 -2.0023514 -2.0021489 -2.0020977 -1.4524561 -0.4105711 -0.3987712 -0.3659736 -0.2156258 -0.1999402 0.1976817 0.1988055 0.3241095 0.3356708 0.3533937 0.3856240 0.3927513 0.4066919 0.4180764 0.4314043 0.4632081 0.4771861 0.5258380 0.5426604 0.5676973 0.5919452 0.8084284 0.8611898 0.8708592 0.9057613 0.9583786 0.9970040 1.1150481 1.1542643 1.1765245 1.1798283 1.1963586 1.2023680 1.2066310 1.2157775 1.2562734 1.2746154 1.3055909 1.3614840 1.3705504 1.3986538 1.4465541 1.4866891 1.5232693 1.5780176 1.7009741 1.7545938 1.7783365 1.8064431 1.8269537 1.8732342 1.8876815 1.9506304 1.9773020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.18000 2944 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855075 -3.3851602 -3.3799491 -3.3796077 -3.3762096 -3.3761355 -2.0034156 -2.0033569 -2.0031783 -2.0031770 -2.0029392 -2.0029206 -2.0023847 -2.0023528 -2.0021446 -2.0020915 -1.4521206 -0.4101903 -0.4006849 -0.3650590 -0.2142235 -0.1993143 0.1930887 0.1988539 0.3234507 0.3332150 0.3551038 0.3918524 0.3935717 0.4049138 0.4158610 0.4299380 0.4655081 0.4775944 0.5181038 0.5281550 0.5659690 0.5853606 0.8074341 0.8693608 0.8714056 0.9239605 0.9699620 1.0072233 1.1018375 1.1618778 1.1707048 1.1809938 1.1930850 1.2039024 1.2072042 1.2151400 1.2538963 1.2595130 1.3075131 1.3617011 1.3867342 1.4178391 1.4688979 1.4998862 1.5543797 1.5784614 1.6882654 1.7339712 1.7734392 1.8013845 1.8316156 1.8588819 1.8793644 1.9466007 1.9655260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 669.623 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.40000 0.18000 2945 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855260 -3.3853310 -3.3797857 -3.3795934 -3.3761926 -3.3761513 -2.0034313 -2.0033612 -2.0031857 -2.0031760 -2.0029204 -2.0029179 -2.0023910 -2.0023734 -2.0021452 -2.0020860 -1.4518463 -0.4096458 -0.4023815 -0.3643634 -0.2133542 -0.1985862 0.1888044 0.2000940 0.3222890 0.3309436 0.3564672 0.3930759 0.3964125 0.4055334 0.4141434 0.4306538 0.4684592 0.4778188 0.5093902 0.5147818 0.5650994 0.5797030 0.8061871 0.8682733 0.8838185 0.9431174 0.9773134 1.0174701 1.0882093 1.1582623 1.1704104 1.1778288 1.1917660 1.2045456 1.2090531 1.2158467 1.2432970 1.2526812 1.3104294 1.3609982 1.4057466 1.4365496 1.4902655 1.5100030 1.5801766 1.5875300 1.6760629 1.7058826 1.7702577 1.7931096 1.8249419 1.8477639 1.8839893 1.9407439 1.9617491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.18000 2946 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855402 -3.3854612 -3.3796600 -3.3795824 -3.3761791 -3.3761629 -2.0034184 -2.0033689 -2.0031796 -2.0031751 -2.0029131 -2.0029072 -2.0024022 -2.0023721 -2.0021449 -2.0020806 -1.4516369 -0.4089723 -0.4038705 -0.3638651 -0.2128771 -0.1978851 0.1855634 0.2014797 0.3211774 0.3288428 0.3574785 0.3934300 0.3966558 0.4074896 0.4132450 0.4347704 0.4718997 0.4776091 0.4972815 0.5061205 0.5645920 0.5753013 0.8050361 0.8671710 0.8982873 0.9583641 0.9821617 1.0276260 1.0758782 1.1462966 1.1704777 1.1783946 1.1914959 1.2047743 1.2113995 1.2166503 1.2304755 1.2510132 1.3130896 1.3604160 1.4254677 1.4523265 1.5083522 1.5186339 1.5854827 1.6174362 1.6644219 1.6797008 1.7623906 1.7866492 1.8153477 1.8280187 1.9012946 1.9412293 1.9619614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.18000 2947 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855497 -3.3855487 -3.3795747 -3.3795739 -3.3761706 -3.3761701 -2.0033960 -2.0033704 -2.0031740 -2.0031701 -2.0029005 -2.0028850 -2.0023979 -2.0023573 -2.0021430 -2.0020667 -1.4514957 -0.4081909 -0.4051704 -0.3635449 -0.2126501 -0.1973383 0.1833935 0.2026544 0.3204310 0.3271037 0.3581472 0.3936930 0.3961022 0.4080009 0.4131591 0.4423272 0.4745405 0.4763687 0.4862980 0.5000236 0.5642978 0.5723232 0.8041858 0.8663853 0.9135652 0.9587810 0.9947423 1.0352291 1.0651646 1.1355201 1.1671669 1.1836752 1.1913733 1.2018174 1.2133688 1.2171949 1.2226540 1.2501320 1.3150032 1.3601399 1.4434864 1.4625080 1.5191521 1.5285342 1.5913597 1.6435434 1.6463966 1.6662428 1.7548879 1.7816631 1.8038447 1.8097131 1.9210138 1.9465203 1.9651310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.18000 2948 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855935 -3.3855543 -3.3795710 -3.3795318 -3.3761753 -3.3761658 -2.0034193 -2.0033733 -2.0031894 -2.0031761 -2.0028986 -2.0028779 -2.0024018 -2.0023578 -2.0021431 -2.0020652 -1.4514246 -0.4073062 -0.4063066 -0.3633888 -0.2125653 -0.1970407 0.1823046 0.2033254 0.3201029 0.3260753 0.3584762 0.3938379 0.3957221 0.4078434 0.4132206 0.4511079 0.4678549 0.4785417 0.4822361 0.4960748 0.5641573 0.5708221 0.8037379 0.8659788 0.9273352 0.9499771 1.0097951 1.0350671 1.0592520 1.1289690 1.1657351 1.1871947 1.1913330 1.1966974 1.2145847 1.2167751 1.2197911 1.2496978 1.3159722 1.3600001 1.4568038 1.4648596 1.5237012 1.5355041 1.6002077 1.6256322 1.6605452 1.6631890 1.7537507 1.7779842 1.7839518 1.8072447 1.9346537 1.9522823 1.9691177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.143 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.18000 2949 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849533 -3.3849499 -3.3800398 -3.3800361 -3.3767246 -3.3756638 -2.0032589 -2.0031852 -2.0031639 -2.0031618 -2.0031573 -2.0030739 -2.0022796 -2.0022490 -2.0021801 -2.0021310 -1.4606270 -0.4027729 -0.3627551 -0.3574918 -0.3066600 -0.1799860 0.2021396 0.2967348 0.3090044 0.3107169 0.3531076 0.3746920 0.3777842 0.4560388 0.4572579 0.4955697 0.5133925 0.5135466 0.5463337 0.6208635 0.6931148 0.7205752 0.7206379 0.8106785 0.8547881 0.8885864 0.9127469 0.9583246 0.9748885 0.9812327 1.0977279 1.1294467 1.1372244 1.1567813 1.1670268 1.1902039 1.1948122 1.2082382 1.2468985 1.2527581 1.2973136 1.3937853 1.4029254 1.4735306 1.5647307 1.5710950 1.5875101 1.6008183 1.6153958 1.6632862 1.8332557 1.9196788 1.9705542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 916.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.96000 0.18000 2950 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849948 -3.3849468 -3.3800417 -3.3799936 -3.3767291 -3.3756596 -2.0032434 -2.0031782 -2.0031604 -2.0031597 -2.0031529 -2.0030885 -2.0022583 -2.0022499 -2.0021801 -2.0021104 -1.4607020 -0.4031666 -0.3602657 -0.3579836 -0.3085655 -0.1795953 0.2008654 0.2966586 0.3094664 0.3110397 0.3524508 0.3759772 0.3787056 0.4558359 0.4571820 0.4961362 0.5145917 0.5164973 0.5439259 0.6216308 0.6944335 0.7193923 0.7248013 0.8048941 0.8561494 0.8853074 0.9130429 0.9591164 0.9681691 0.9814514 1.1041537 1.1249246 1.1370509 1.1588505 1.1787258 1.1890653 1.1947436 1.2063524 1.2446339 1.2484749 1.2958928 1.3970883 1.4151365 1.4652671 1.5609824 1.5656985 1.5861435 1.5953458 1.6079668 1.6606532 1.8389555 1.9269471 1.9740155 1.9980374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.12000 0.20000 2951 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850496 -3.3837271 -3.3812786 -3.3799697 -3.3765938 -3.3757832 -2.0032466 -2.0032434 -2.0031912 -2.0031631 -2.0031530 -2.0030809 -2.0023255 -2.0022662 -2.0021737 -2.0021227 -1.4584725 -0.3943451 -0.3894996 -0.3656830 -0.2697722 -0.1904382 0.2308116 0.2780784 0.3119937 0.3149618 0.3220594 0.3685089 0.3762679 0.4523681 0.4605023 0.4794783 0.4802565 0.4868793 0.5659141 0.5966590 0.6492452 0.6847167 0.7630915 0.8381828 0.8716935 0.9110491 0.9423336 0.9743550 0.9980159 1.0225533 1.0647461 1.0905208 1.1231189 1.1502606 1.1652828 1.1961282 1.2165333 1.2474213 1.2788498 1.2864877 1.2982266 1.3364192 1.4064085 1.4778112 1.5313449 1.6253034 1.6941598 1.7086753 1.7447498 1.7753615 1.7905205 1.8236202 1.8920790 1.9370193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 670.939 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.22000 0.14000 0.20000 2952 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850826 -3.3834248 -3.3815852 -3.3799436 -3.3765626 -3.3758119 -2.0032618 -2.0032520 -2.0031912 -2.0031613 -2.0031395 -2.0030532 -2.0023004 -2.0022752 -2.0021680 -2.0021210 -1.4579613 -0.3968670 -0.3882212 -0.3682790 -0.2633312 -0.1923805 0.2322269 0.2772327 0.3041759 0.3156715 0.3230155 0.3714528 0.3753978 0.4499933 0.4590011 0.4757276 0.4770282 0.4824047 0.5665615 0.5926155 0.6418593 0.6790392 0.7738077 0.8364191 0.8771584 0.9025164 0.9397490 0.9730582 1.0032248 1.0362511 1.0610022 1.0932725 1.1362521 1.1537819 1.1766519 1.1995852 1.2231279 1.2572627 1.2771252 1.2847841 1.3071097 1.3402677 1.4093479 1.4662040 1.5129889 1.6338166 1.6961569 1.7349155 1.7623481 1.7973185 1.8009618 1.8119562 1.8802918 1.9226967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.16000 0.20000 2953 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851177 -3.3831043 -3.3819119 -3.3799167 -3.3765297 -3.3758418 -2.0032688 -2.0032607 -2.0032008 -2.0031609 -2.0031312 -2.0030464 -2.0023110 -2.0022917 -2.0021694 -2.0021217 -1.4574205 -0.4000556 -0.3858127 -0.3710467 -0.2569713 -0.1942460 0.2306121 0.2790369 0.2929686 0.3192661 0.3256321 0.3728487 0.3756188 0.4467127 0.4564057 0.4723844 0.4738035 0.4785997 0.5667487 0.5886641 0.6353839 0.6729201 0.7837486 0.8342727 0.8802913 0.8954614 0.9358299 0.9670806 1.0033253 1.0574869 1.0620475 1.1056076 1.1457741 1.1578761 1.1916463 1.2029212 1.2299025 1.2649138 1.2754195 1.2853888 1.3163311 1.3450011 1.4116892 1.4511869 1.4944501 1.6427407 1.6961768 1.7570264 1.7649101 1.7944662 1.8113413 1.8421645 1.8739184 1.9126797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.18000 0.20000 2954 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851552 -3.3827706 -3.3822528 -3.3798880 -3.3764957 -3.3758734 -2.0032862 -2.0032731 -2.0031988 -2.0031594 -2.0031171 -2.0030374 -2.0023142 -2.0022983 -2.0021678 -2.0021224 -1.4568589 -0.4030217 -0.3831893 -0.3739290 -0.2507846 -0.1959686 0.2266430 0.2774058 0.2876254 0.3232467 0.3287050 0.3711992 0.3783757 0.4426354 0.4528056 0.4687459 0.4707052 0.4760455 0.5665324 0.5845355 0.6300941 0.6659163 0.7913781 0.8343366 0.8736038 0.8988170 0.9310757 0.9528804 1.0104058 1.0674976 1.0808868 1.1227057 1.1528134 1.1631817 1.2030158 1.2086471 1.2386089 1.2637590 1.2827164 1.2869650 1.3254754 1.3509866 1.4132791 1.4333870 1.4768698 1.6519850 1.6950451 1.7452022 1.7721983 1.8065308 1.8322590 1.8597863 1.8794213 1.9153583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.20000 0.20000 2955 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851931 -3.3826028 -3.3824282 -3.3798583 -3.3764607 -3.3759054 -2.0033035 -2.0032898 -2.0031925 -2.0031742 -2.0030999 -2.0030322 -2.0023176 -2.0022923 -2.0021635 -2.0021185 -1.4562856 -0.4056085 -0.3805665 -0.3768545 -0.2448566 -0.1974929 0.2214933 0.2670647 0.2925804 0.3274318 0.3321475 0.3687984 0.3813827 0.4380161 0.4484623 0.4644781 0.4678298 0.4747834 0.5659239 0.5799560 0.6260714 0.6574970 0.7955634 0.8388788 0.8638896 0.9058584 0.9244685 0.9382342 1.0234166 1.0755238 1.1042342 1.1405660 1.1587676 1.1708662 1.2066401 1.2170174 1.2471001 1.2636380 1.2891082 1.2936037 1.3340684 1.3584119 1.4116837 1.4173146 1.4605378 1.6606185 1.6887565 1.7324170 1.7792348 1.8147918 1.8466967 1.8694612 1.9000602 1.9326039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.22000 0.20000 2956 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852313 -3.3829550 -3.3820842 -3.3798288 -3.3764253 -3.3759377 -2.0033127 -2.0032970 -2.0031922 -2.0031742 -2.0030855 -2.0030184 -2.0023248 -2.0022922 -2.0021611 -2.0021147 -1.4557097 -0.4077686 -0.3799996 -0.3778164 -0.2392647 -0.1987795 0.2160729 0.2559834 0.2991193 0.3315497 0.3359877 0.3661252 0.3842404 0.4331260 0.4436931 0.4597974 0.4652951 0.4743479 0.5647542 0.5749241 0.6230344 0.6472720 0.7975828 0.8472781 0.8553332 0.9103425 0.9115444 0.9350670 1.0395047 1.0850878 1.1266368 1.1545524 1.1643202 1.1832276 1.2085992 1.2213387 1.2481856 1.2696738 1.2955293 1.3034001 1.3410556 1.3681090 1.3974555 1.4159795 1.4458703 1.6619302 1.6809408 1.7309703 1.7818165 1.8198057 1.8456555 1.8905840 1.9247208 1.9537007 1.9954243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.32000 0.24000 0.20000 2957 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852697 -3.3833052 -3.3817432 -3.3797999 -3.3763903 -3.3759699 -2.0033242 -2.0033101 -2.0031940 -2.0031744 -2.0030517 -2.0030016 -2.0023308 -2.0023079 -2.0021559 -2.0021046 -1.4551404 -0.4094878 -0.3828888 -0.3754394 -0.2340778 -0.1998067 0.2109631 0.2452811 0.3056422 0.3353092 0.3401146 0.3636234 0.3868039 0.4281954 0.4387979 0.4549327 0.4632062 0.4743816 0.5623681 0.5701289 0.6202646 0.6352901 0.7996219 0.8490385 0.8567972 0.8967094 0.9123842 0.9412260 1.0570302 1.0959146 1.1468942 1.1632503 1.1697306 1.1979777 1.2102544 1.2216822 1.2483923 1.2726807 1.3048272 1.3140903 1.3442682 1.3791890 1.3868893 1.4177974 1.4347802 1.6465419 1.6863727 1.7359337 1.7808016 1.8207069 1.8484531 1.9059834 1.9455797 1.9707211 1.9910705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.20000 2958 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836475 -3.3814106 -3.3797712 -3.3763563 -3.3760011 -2.0033395 -2.0033178 -2.0031897 -2.0031727 -2.0030319 -2.0029880 -2.0023371 -2.0023065 -2.0021513 -2.0020993 -1.4545866 -0.4107709 -0.3857789 -0.3731910 -0.2293544 -0.2005703 0.2065335 0.2351885 0.3116085 0.3384998 0.3438497 0.3622178 0.3889616 0.4234002 0.4340412 0.4500804 0.4616696 0.4746865 0.5576588 0.5668083 0.6161775 0.6227372 0.8024331 0.8458939 0.8636136 0.8873227 0.9134447 0.9512810 1.0747641 1.1078314 1.1636487 1.1691690 1.1756434 1.2033591 1.2128186 1.2226001 1.2530264 1.2715696 1.3127155 1.3239334 1.3454629 1.3795403 1.3916441 1.4246556 1.4309651 1.6281539 1.6952596 1.7429979 1.7772465 1.8195550 1.8553197 1.9074151 1.9511695 1.9745190 1.9919353 1.9951180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.28000 0.20000 2959 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853417 -3.3839761 -3.3810916 -3.3797440 -3.3763232 -3.3760312 -2.0033497 -2.0033326 -2.0031883 -2.0031746 -2.0030024 -2.0029663 -2.0023384 -2.0023059 -2.0021434 -2.0020847 -1.4540568 -0.4116355 -0.3885798 -0.3711646 -0.2251439 -0.2010777 0.2030121 0.2258271 0.3166691 0.3406636 0.3461664 0.3634431 0.3906203 0.4188812 0.4296412 0.4454140 0.4607649 0.4751386 0.5511297 0.5644810 0.6054022 0.6150498 0.8054875 0.8463956 0.8641363 0.8857279 0.9175015 0.9628303 1.0915056 1.1203918 1.1734531 1.1746740 1.1826263 1.1979745 1.2122524 1.2265583 1.2609615 1.2702463 1.3195764 1.3285174 1.3458231 1.3784289 1.4000398 1.4374553 1.4389238 1.6116839 1.7038775 1.7483400 1.7749551 1.8184473 1.8571210 1.8992798 1.9429551 1.9636465 1.9876527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.20000 2960 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853752 -3.3842858 -3.3807915 -3.3797180 -3.3762923 -3.3760596 -2.0033560 -2.0033403 -2.0031862 -2.0031738 -2.0029900 -2.0029557 -2.0023424 -2.0023085 -2.0021420 -2.0020790 -1.4535592 -0.4121103 -0.3912567 -0.3693892 -0.2214911 -0.2013396 0.2005184 0.2172852 0.3205622 0.3407499 0.3477515 0.3677129 0.3917544 0.4147432 0.4257416 0.4410948 0.4605737 0.4756639 0.5438517 0.5617411 0.5915889 0.6093736 0.8080658 0.8490625 0.8640012 0.8875654 0.9258681 0.9748986 1.1061363 1.1319957 1.1766259 1.1786916 1.1859537 1.1956541 1.2096167 1.2261032 1.2624632 1.2763591 1.3207730 1.3335152 1.3439508 1.3853040 1.4072836 1.4521863 1.4596208 1.5984107 1.7100705 1.7484294 1.7790686 1.8148756 1.8457515 1.8966232 1.9275302 1.9516617 1.9865918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.32000 0.20000 2961 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854061 -3.3845731 -3.3805149 -3.3796940 -3.3762641 -3.3760857 -2.0033819 -2.0033387 -2.0031818 -2.0031739 -2.0029806 -2.0029516 -2.0023566 -2.0023109 -2.0021452 -2.0020822 -1.4531013 -0.4122325 -0.3937841 -0.3678756 -0.2184430 -0.2013567 0.1990709 0.2096354 0.3230809 0.3389612 0.3496934 0.3737897 0.3924274 0.4110819 0.4223938 0.4372925 0.4611256 0.4762014 0.5362830 0.5567388 0.5796963 0.6029101 0.8098426 0.8514648 0.8684220 0.8910495 0.9372295 0.9868898 1.1165718 1.1399619 1.1746443 1.1786091 1.1882507 1.2003922 1.2059286 1.2221517 1.2605376 1.2830414 1.3099149 1.3433633 1.3506225 1.3911294 1.4208214 1.4691310 1.4852209 1.5889911 1.7104511 1.7475522 1.7861428 1.8026258 1.8356367 1.8928764 1.9073031 1.9475706 1.9891021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 896.747 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.42000 0.34000 0.20000 2962 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854345 -3.3848305 -3.3802667 -3.3796724 -3.3762380 -3.3761096 -2.0033952 -2.0033508 -2.0031800 -2.0031739 -2.0029711 -2.0029515 -2.0023815 -2.0023504 -2.0021517 -2.0020993 -1.4526899 -0.4120450 -0.3961441 -0.3666211 -0.2160449 -0.2011191 0.1985592 0.2029724 0.3241344 0.3366425 0.3516684 0.3805821 0.3928015 0.4080324 0.4195627 0.4342341 0.4624216 0.4766958 0.5286128 0.5472205 0.5725377 0.5959042 0.8105761 0.8555558 0.8725607 0.8999024 0.9496699 0.9981740 1.1172967 1.1451910 1.1747625 1.1771956 1.1918769 1.1994999 1.2062383 1.2176390 1.2577081 1.2818351 1.3009813 1.3555368 1.3606813 1.3970693 1.4397446 1.4850436 1.5140524 1.5838589 1.7037802 1.7476689 1.7753309 1.8001620 1.8332293 1.8825248 1.8884327 1.9484856 1.9918863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1291.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.36000 0.20000 2963 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854584 -3.3850564 -3.3800487 -3.3796534 -3.3762164 -3.3761303 -2.0034142 -2.0033652 -2.0031842 -2.0031795 -2.0029443 -2.0029332 -2.0023841 -2.0023519 -2.0021617 -2.0020936 -1.4523311 -0.4115934 -0.3983259 -0.3656132 -0.2143153 -0.2006285 0.1968625 0.1993022 0.3238952 0.3344315 0.3534266 0.3871821 0.3930682 0.4058935 0.4171714 0.4322282 0.4644347 0.4770913 0.5208785 0.5344416 0.5692686 0.5889542 0.8102705 0.8630794 0.8735758 0.9147350 0.9616674 1.0080235 1.1079792 1.1529683 1.1699641 1.1788613 1.1948551 1.1971281 1.2070867 1.2148928 1.2543962 1.2689845 1.3023859 1.3660497 1.3720696 1.4080760 1.4603986 1.4983168 1.5449362 1.5830031 1.6931789 1.7356038 1.7649301 1.8022269 1.8337340 1.8645012 1.8814424 1.9484651 1.9793115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.20000 2964 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854788 -3.3852463 -3.3798663 -3.3796375 -3.3761975 -3.3761478 -2.0034279 -2.0033704 -2.0031829 -2.0031821 -2.0029282 -2.0029246 -2.0023855 -2.0023644 -2.0021612 -2.0020873 -1.4520302 -0.4109233 -0.4003268 -0.3648320 -0.2132046 -0.1999425 0.1922818 0.2001153 0.3228861 0.3323721 0.3548871 0.3919252 0.3936173 0.4053342 0.4152020 0.4318531 0.4670883 0.4773056 0.5127427 0.5213648 0.5676399 0.5826611 0.8093281 0.8729175 0.8740696 0.9322554 0.9717513 1.0158204 1.0963691 1.1575531 1.1638321 1.1788870 1.1943816 1.1980601 1.2068511 1.2149717 1.2504922 1.2547855 1.3061840 1.3688534 1.3898023 1.4232102 1.4804204 1.5082624 1.5759363 1.5864157 1.6813132 1.7114982 1.7638981 1.7983518 1.8301352 1.8503843 1.8832633 1.9444581 1.9659814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.20000 2965 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854950 -3.3853969 -3.3797212 -3.3796247 -3.3761822 -3.3761614 -2.0034198 -2.0033732 -2.0031820 -2.0031760 -2.0029178 -2.0029077 -2.0023875 -2.0023781 -2.0021580 -2.0020839 -1.4517915 -0.4100744 -0.4021508 -0.3642551 -0.2125833 -0.1991857 0.1885927 0.2013597 0.3217260 0.3303792 0.3560256 0.3930573 0.3948091 0.4066716 0.4137973 0.4340222 0.4702414 0.4771403 0.5028987 0.5108041 0.5667120 0.5774703 0.8082216 0.8722843 0.8871024 0.9483758 0.9794123 1.0219222 1.0859171 1.1475672 1.1697955 1.1755627 1.1934180 1.1991391 1.2082327 1.2159089 1.2389175 1.2502866 1.3096487 1.3695360 1.4093746 1.4388412 1.4973975 1.5156921 1.5891332 1.6093996 1.6687757 1.6882393 1.7604563 1.7935813 1.8191130 1.8375086 1.8940247 1.9391037 1.9618762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.20000 2966 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855067 -3.3855062 -3.3796148 -3.3796146 -3.3761709 -3.3761706 -2.0033935 -2.0033641 -2.0031776 -2.0031693 -2.0029080 -2.0028962 -2.0023922 -2.0023588 -2.0021420 -2.0020741 -1.4516186 -0.4090788 -0.4038076 -0.3638611 -0.2122862 -0.1985124 0.1859381 0.2025813 0.3208338 0.3285514 0.3568369 0.3933380 0.3948823 0.4079091 0.4131976 0.4393884 0.4732838 0.4761618 0.4922379 0.5035275 0.5661611 0.5736549 0.8072706 0.8715518 0.9017666 0.9550607 0.9894399 1.0272384 1.0759023 1.1379270 1.1697894 1.1782705 1.1926918 1.1986183 1.2104982 1.2167055 1.2279161 1.2489531 1.3122833 1.3696270 1.4287022 1.4517808 1.5086969 1.5220223 1.5956271 1.6373355 1.6532579 1.6729316 1.7558157 1.7898160 1.8093387 1.8179480 1.9098593 1.9389830 1.9630926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 865.738 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.44000 0.20000 2967 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855724 -3.3855139 -3.3796090 -3.3795507 -3.3761772 -3.3761636 -2.0033958 -2.0033665 -2.0031824 -2.0031699 -2.0029011 -2.0028847 -2.0023940 -2.0023532 -2.0021420 -2.0020609 -1.4515138 -0.4079601 -0.4053079 -0.3636325 -0.2121696 -0.1980537 0.1843391 0.2034632 0.3203532 0.3271913 0.3573207 0.3934730 0.3946273 0.4081046 0.4131600 0.4471193 0.4701945 0.4775029 0.4855236 0.4983913 0.5658642 0.5713314 0.8066457 0.8710598 0.9165136 0.9495205 1.0039508 1.0306952 1.0657541 1.1316182 1.1683809 1.1836766 1.1913162 1.1955332 1.2118948 1.2165949 1.2215677 1.2482640 1.3138645 1.3696257 1.4451461 1.4586653 1.5138643 1.5268536 1.6043135 1.6330320 1.6601967 1.6667388 1.7558068 1.7860416 1.7952032 1.8044313 1.9248939 1.9419176 1.9677688 1.9941931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.20000 2968 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855947 -3.3855163 -3.3796073 -3.3795298 -3.3761797 -3.3761614 -2.0034155 -2.0033681 -2.0031845 -2.0031749 -2.0029143 -2.0028798 -2.0023971 -2.0023558 -2.0021474 -2.0020657 -1.4514787 -0.4069031 -0.4064898 -0.3635576 -0.2121413 -0.1978915 0.1838048 0.2037844 0.3202186 0.3266750 0.3574807 0.3935057 0.3945186 0.4080458 0.4131917 0.4527569 0.4650158 0.4788789 0.4839343 0.4962739 0.5657695 0.5705508 0.8064289 0.8708875 0.9257236 0.9426579 1.0124035 1.0308396 1.0605418 1.1294192 1.1682178 1.1862961 1.1912644 1.1921129 1.2124074 1.2164538 1.2197152 1.2479514 1.3143697 1.3695911 1.4540435 1.4583533 1.5152608 1.5284945 1.6158879 1.6176097 1.6642599 1.6690309 1.7606529 1.7807303 1.7844545 1.8031291 1.9314653 1.9435009 1.9709853 1.9911145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.20000 2969 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849208 -3.3849150 -3.3800760 -3.3800698 -3.3767169 -3.3756710 -2.0032609 -2.0031951 -2.0031661 -2.0031559 -2.0031491 -2.0030744 -2.0022816 -2.0022496 -2.0021780 -2.0021317 -1.4604968 -0.4024931 -0.3660693 -0.3573032 -0.3028378 -0.1811876 0.2049166 0.2961285 0.3079947 0.3105516 0.3542242 0.3717324 0.3771874 0.4562210 0.4576938 0.4945895 0.5103737 0.5105651 0.5498713 0.6196787 0.6876025 0.7177470 0.7193299 0.8189684 0.8529261 0.8941704 0.9175809 0.9561334 0.9831502 0.9835447 1.0890610 1.1270573 1.1370696 1.1542957 1.1584716 1.1887830 1.1934321 1.2136222 1.2512346 1.2589080 1.3007162 1.3844239 1.3958470 1.4786863 1.5661348 1.5852706 1.5951595 1.6069452 1.6300085 1.6699310 1.8189616 1.9108287 1.9582394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.20000 2970 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849829 -3.3849108 -3.3800785 -3.3800070 -3.3767235 -3.3756648 -2.0032530 -2.0031863 -2.0031664 -2.0031611 -2.0031575 -2.0030908 -2.0022730 -2.0022573 -2.0021846 -2.0021273 -1.4606075 -0.4030809 -0.3628308 -0.3578643 -0.3053880 -0.1806159 0.2030560 0.2962441 0.3085142 0.3109240 0.3532469 0.3737909 0.3784077 0.4563432 0.4571962 0.4954379 0.5120517 0.5144363 0.5466617 0.6213768 0.6883885 0.7169013 0.7238518 0.8119159 0.8553931 0.8901399 0.9155918 0.9575236 0.9726261 0.9858767 1.0961975 1.1225238 1.1390384 1.1543128 1.1703190 1.1885855 1.1941812 1.2106908 1.2485692 1.2540404 1.2989720 1.3879111 1.4110993 1.4692716 1.5638721 1.5729344 1.5937168 1.6000074 1.6196099 1.6659016 1.8274211 1.9163622 1.9636620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.20000 2971 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850045 -3.3849085 -3.3800802 -3.3799847 -3.3767258 -3.3756629 -2.0032493 -2.0031875 -2.0031792 -2.0031596 -2.0031594 -2.0030966 -2.0022796 -2.0022573 -2.0021871 -2.0021250 -1.4606446 -0.4032784 -0.3611730 -0.3585840 -0.3062814 -0.1804227 0.2024275 0.2962455 0.3085523 0.3112382 0.3529097 0.3741755 0.3791301 0.4564031 0.4570052 0.4957269 0.5125872 0.5160226 0.5453277 0.6219608 0.6885111 0.7164095 0.7260075 0.8091102 0.8564934 0.8886246 0.9152692 0.9581701 0.9685076 0.9867310 1.1002363 1.1182567 1.1400777 1.1543047 1.1801299 1.1855693 1.1926871 1.2097311 1.2478001 1.2521024 1.2983661 1.3880238 1.4202563 1.4638528 1.5615429 1.5695862 1.5949837 1.5950565 1.6170242 1.6645188 1.8303834 1.9187789 1.9663201 1.9978668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.12000 0.22000 2972 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850174 -3.3835835 -3.3814253 -3.3800051 -3.3765736 -3.3758017 -2.0032590 -2.0032489 -2.0031914 -2.0031587 -2.0031398 -2.0030776 -2.0023296 -2.0022496 -2.0021766 -2.0021141 -1.4581771 -0.3973305 -0.3892534 -0.3652181 -0.2653319 -0.1922483 0.2330298 0.2765126 0.3097475 0.3143208 0.3216510 0.3708979 0.3743642 0.4503381 0.4604915 0.4768885 0.4779140 0.4842061 0.5690294 0.5908938 0.6498797 0.6792113 0.7660913 0.8413449 0.8695569 0.9050381 0.9490331 0.9734089 1.0018421 1.0326968 1.0598102 1.0895970 1.1233854 1.1563614 1.1693530 1.1958900 1.2252884 1.2538293 1.2774855 1.2850541 1.3015387 1.3415111 1.4015358 1.4739202 1.5285502 1.6282921 1.6919654 1.7211061 1.7589121 1.7876850 1.7988340 1.8165320 1.8793817 1.9341795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.14000 0.22000 2973 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850514 -3.3832708 -3.3817419 -3.3799781 -3.3765414 -3.3758308 -2.0032599 -2.0032562 -2.0031819 -2.0031545 -2.0031312 -2.0030406 -2.0022973 -2.0022661 -2.0021585 -2.0021136 -1.4576592 -0.4005796 -0.3870057 -0.3677896 -0.2590590 -0.1941351 0.2326888 0.2771001 0.2992338 0.3173202 0.3237953 0.3723852 0.3748336 0.4474719 0.4582940 0.4735003 0.4746691 0.4803350 0.5692488 0.5872586 0.6423768 0.6735844 0.7759560 0.8397867 0.8757529 0.8958825 0.9466617 0.9715906 1.0012557 1.0512789 1.0562815 1.0979445 1.1321569 1.1613893 1.1835530 1.1995619 1.2333589 1.2616357 1.2754062 1.2851002 1.3098467 1.3463546 1.4056469 1.4603040 1.5084326 1.6361203 1.6936308 1.7480321 1.7699558 1.7982136 1.8069739 1.8221112 1.8719728 1.9233989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 838.674 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.16000 0.22000 2974 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850884 -3.3829439 -3.3820762 -3.3799500 -3.3765079 -3.3758624 -2.0032741 -2.0032667 -2.0032017 -2.0031599 -2.0031220 -2.0030488 -2.0023107 -2.0022737 -2.0021668 -2.0021133 -1.4571167 -0.4036984 -0.3844304 -0.3705301 -0.2529049 -0.1959144 0.2295923 0.2783568 0.2902917 0.3208519 0.3267575 0.3709633 0.3777459 0.4437470 0.4550407 0.4703177 0.4714962 0.4772608 0.5689539 0.5837286 0.6357636 0.6673657 0.7840260 0.8386837 0.8773266 0.8925032 0.9422286 0.9632866 1.0024294 1.0576853 1.0741473 1.1132456 1.1393039 1.1655715 1.1978603 1.2036450 1.2416410 1.2632374 1.2788029 1.2859902 1.3183326 1.3522510 1.4092682 1.4436992 1.4889211 1.6438020 1.6949679 1.7569597 1.7688919 1.8081654 1.8171004 1.8472034 1.8712776 1.9194899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.18000 0.22000 2975 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851257 -3.3826050 -3.3824222 -3.3799206 -3.3764733 -3.3758941 -2.0032946 -2.0032778 -2.0031953 -2.0031596 -2.0031011 -2.0030361 -2.0023086 -2.0022756 -2.0021644 -2.0021145 -1.4565582 -0.4064611 -0.3817873 -0.3733820 -0.2469580 -0.1975267 0.2248409 0.2720790 0.2907991 0.3246334 0.3301697 0.3688595 0.3808439 0.4393668 0.4509616 0.4667159 0.4685146 0.4753527 0.5681901 0.5799678 0.6303687 0.6600092 0.7892971 0.8406516 0.8692832 0.9002038 0.9349868 0.9499741 1.0111752 1.0647410 1.0964904 1.1315427 1.1460064 1.1705846 1.2038419 1.2125884 1.2492804 1.2627882 1.2856153 1.2892120 1.3268384 1.3597849 1.4122213 1.4259007 1.4708058 1.6513809 1.6944709 1.7386468 1.7812730 1.8125367 1.8402307 1.8622698 1.8809166 1.9278517 1.9991356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.20000 0.22000 2976 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851630 -3.3827742 -3.3822610 -3.3798923 -3.3764383 -3.3759261 -2.0033094 -2.0032936 -2.0031879 -2.0031698 -2.0030920 -2.0030299 -2.0023214 -2.0023023 -2.0021668 -2.0021170 -1.4559929 -0.4087997 -0.3792253 -0.3762582 -0.2412976 -0.1989277 0.2194853 0.2616861 0.2965126 0.3284678 0.3339777 0.3664181 0.3838165 0.4346028 0.4463536 0.4625544 0.4658264 0.4744602 0.5668228 0.5757928 0.6262298 0.6510056 0.7922440 0.8463880 0.8603858 0.9095553 0.9219460 0.9421845 1.0246340 1.0741804 1.1180816 1.1484458 1.1537725 1.1773652 1.2064106 1.2190660 1.2485308 1.2705459 1.2906782 1.2967709 1.3344565 1.3691063 1.4069033 1.4172425 1.4544525 1.6578704 1.6870576 1.7292229 1.7878079 1.8143544 1.8503440 1.8776426 1.9024261 1.9434144 1.9941467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 666.695 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.22000 0.22000 2977 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852007 -3.3831259 -3.3819175 -3.3798625 -3.3764030 -3.3759584 -2.0033176 -2.0032960 -2.0031909 -2.0031690 -2.0030696 -2.0029956 -2.0023265 -2.0023015 -2.0021598 -2.0021085 -1.4554296 -0.4106878 -0.3793944 -0.3765398 -0.2359923 -0.2000902 0.2142231 0.2510955 0.3029478 0.3321422 0.3380852 0.3639473 0.3865292 0.4297098 0.4415109 0.4580468 0.4635672 0.4742139 0.5642887 0.5716325 0.6229585 0.6401632 0.7947373 0.8528172 0.8543820 0.9056864 0.9178198 0.9422122 1.0405577 1.0852199 1.1374063 1.1585584 1.1642292 1.1888838 1.2083464 1.2207074 1.2461169 1.2758004 1.2982486 1.3067717 1.3393450 1.3804356 1.3956222 1.4197766 1.4412506 1.6569896 1.6783996 1.7305887 1.7893435 1.8164159 1.8503723 1.8967823 1.9233919 1.9585282 1.9895996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.22000 2978 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852384 -3.3834726 -3.3815799 -3.3798335 -3.3763684 -3.3759900 -2.0033263 -2.0033085 -2.0031883 -2.0031680 -2.0030427 -2.0029935 -2.0023289 -2.0023032 -2.0021516 -2.0021014 -1.4548773 -0.4121208 -0.3822771 -0.3742631 -0.2310998 -0.2010070 0.2094910 0.2409316 0.3091206 0.3354484 0.3420933 0.3620529 0.3888556 0.4248965 0.4366882 0.4534100 0.4618319 0.4743424 0.5597333 0.5683965 0.6196649 0.6279049 0.7980933 0.8476429 0.8615953 0.8938508 0.9206583 0.9494497 1.0575293 1.0975873 1.1520834 1.1678131 1.1713886 1.2003706 1.2110099 1.2186937 1.2466513 1.2759474 1.3048331 1.3178798 1.3415381 1.3848342 1.3969849 1.4249476 1.4346928 1.6420728 1.6817799 1.7364631 1.7862721 1.8189159 1.8514137 1.9031960 1.9360317 1.9674893 1.9887074 1.9976931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.26000 0.22000 2979 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852751 -3.3838083 -3.3812536 -3.3798052 -3.3763345 -3.3760211 -2.0033416 -2.0033220 -2.0031845 -2.0031708 -2.0030247 -2.0029787 -2.0023384 -2.0023053 -2.0021484 -2.0020959 -1.4543445 -0.4131083 -0.3851551 -0.3721549 -0.2266666 -0.2016849 0.2055627 0.2314018 0.3145807 0.3380698 0.3451371 0.3619416 0.3906854 0.4203244 0.4321099 0.4488470 0.4607275 0.4746873 0.5534897 0.5658216 0.6125027 0.6179481 0.8022577 0.8455362 0.8641046 0.8892602 0.9222900 0.9608960 1.0744020 1.1108148 1.1614484 1.1759072 1.1781457 1.1993195 1.2117230 1.2230955 1.2512483 1.2737189 1.3102709 1.3240982 1.3438830 1.3812578 1.4083950 1.4355035 1.4385013 1.6246981 1.6889238 1.7428869 1.7810579 1.8208558 1.8497949 1.8974856 1.9388107 1.9630883 1.9884512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.22000 2980 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853095 -3.3841285 -3.3809433 -3.3797785 -3.3763027 -3.3760504 -2.0033523 -2.0033291 -2.0031859 -2.0031702 -2.0029941 -2.0029621 -2.0023394 -2.0023053 -2.0021427 -2.0020815 -1.4538395 -0.4136709 -0.3879570 -0.3702859 -0.2227342 -0.2021374 0.2025985 0.2226255 0.3190256 0.3393290 0.3468226 0.3647135 0.3919579 0.4161240 0.4279571 0.4445303 0.4603239 0.4751443 0.5464131 0.5628932 0.5995503 0.6126665 0.8063343 0.8468186 0.8622966 0.8914242 0.9260676 0.9737549 1.0903278 1.1239776 1.1675768 1.1787654 1.1829870 1.1949879 1.2095589 1.2262828 1.2592311 1.2724635 1.3157432 1.3266425 1.3412556 1.3859350 1.4158207 1.4514306 1.4537709 1.6094608 1.6962066 1.7464190 1.7783612 1.8173559 1.8421126 1.8924584 1.9355538 1.9483667 1.9860152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.30000 0.22000 2981 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844273 -3.3806542 -3.3797536 -3.3762733 -3.3760777 -2.0033663 -2.0033446 -2.0031858 -2.0031734 -2.0029849 -2.0029556 -2.0023441 -2.0023091 -2.0021418 -2.0020786 -1.4533698 -0.4138391 -0.3906535 -0.3686761 -0.2193482 -0.2023690 0.2006552 0.2146894 0.3222123 0.3387031 0.3483225 0.3697598 0.3927038 0.4123960 0.4243312 0.4406374 0.4606651 0.4756382 0.5389607 0.5583873 0.5874498 0.6067731 0.8095700 0.8493478 0.8634522 0.8950041 0.9333069 0.9867381 1.1041828 1.1345423 1.1694531 1.1789209 1.1799902 1.1988385 1.2065214 1.2243061 1.2619104 1.2772092 1.3134937 1.3308720 1.3415774 1.3963704 1.4229182 1.4682860 1.4777782 1.5977912 1.7014273 1.7449018 1.7807749 1.8009524 1.8388792 1.8873502 1.9198163 1.9446992 1.9879460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.22000 2982 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853712 -3.3847009 -3.3803912 -3.3797309 -3.3762469 -3.3761026 -2.0033836 -2.0033620 -2.0031872 -2.0031760 -2.0029761 -2.0029533 -2.0023627 -2.0023234 -2.0021581 -2.0020891 -1.4529427 -0.4136506 -0.3932242 -0.3673282 -0.2165680 -0.2023617 0.1996843 0.2076748 0.3239523 0.3369936 0.3500601 0.3758742 0.3930457 0.4092428 0.4212435 0.4373639 0.4617477 0.4761088 0.5313474 0.5507197 0.5786703 0.6000176 0.8116815 0.8517802 0.8693665 0.8998816 0.9432527 0.9988788 1.1131842 1.1392448 1.1683230 1.1767662 1.1822445 1.2005044 1.2056256 1.2202787 1.2592988 1.2836228 1.3008271 1.3421618 1.3496054 1.4046448 1.4353505 1.4845769 1.5059417 1.5903935 1.7019485 1.7418661 1.7724846 1.7920878 1.8388650 1.8796678 1.8995160 1.9473982 1.9944447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.22000 2983 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3849422 -3.3801576 -3.3797095 -3.3762221 -3.3761249 -2.0033957 -2.0033513 -2.0031813 -2.0031702 -2.0029476 -2.0029398 -2.0023687 -2.0023461 -2.0021608 -2.0020906 -1.4525643 -0.4131476 -0.3956559 -0.3662323 -0.2144581 -0.2020786 0.1993495 0.2018519 0.3242499 0.3351527 0.3517450 0.3821643 0.3931836 0.4068685 0.4186441 0.4349764 0.4635317 0.4765005 0.5236509 0.5398340 0.5737010 0.5929294 0.8125011 0.8567594 0.8747010 0.9090105 0.9544098 1.0090703 1.1115823 1.1437715 1.1683525 1.1737228 1.1864687 1.1990236 1.2075750 1.2166865 1.2554587 1.2783179 1.2969538 1.3566760 1.3597615 1.4109899 1.4525192 1.4983244 1.5364924 1.5877018 1.6963504 1.7343003 1.7561470 1.7967130 1.8376579 1.8698407 1.8847567 1.9489039 1.9984891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.22000 2984 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854196 -3.3851507 -3.3799575 -3.3796920 -3.3762018 -3.3761444 -2.0034255 -2.0033615 -2.0031832 -2.0031813 -2.0029317 -2.0029284 -2.0023770 -2.0023576 -2.0021605 -2.0020878 -1.4522402 -0.4123751 -0.3979420 -0.3653708 -0.2130399 -0.2015135 0.1961051 0.2006013 0.3234956 0.3334323 0.3532120 0.3876545 0.3932798 0.4056576 0.4164616 0.4338496 0.4659278 0.4767115 0.5157455 0.5277542 0.5710414 0.5861338 0.8122192 0.8653015 0.8770057 0.9227688 0.9654489 1.0159557 1.1030094 1.1515825 1.1599513 1.1759388 1.1899539 1.1973552 1.2071497 1.2149874 1.2515773 1.2639066 1.3013928 1.3685768 1.3736502 1.4189640 1.4705655 1.5084818 1.5679190 1.5893448 1.6864715 1.7140846 1.7540454 1.7977147 1.8347670 1.8543291 1.8835954 1.9474755 1.9799026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.22000 2985 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854381 -3.3853213 -3.3797934 -3.3796777 -3.3761846 -3.3761599 -2.0034181 -2.0033652 -2.0031822 -2.0031766 -2.0029311 -2.0029213 -2.0023789 -2.0023751 -2.0021638 -2.0020851 -1.4519752 -0.4113764 -0.4000813 -0.3647205 -0.2122290 -0.2007540 0.1920719 0.2015679 0.3223444 0.3317140 0.3544115 0.3910800 0.3934632 0.4060758 0.4147207 0.4346169 0.4688042 0.4765954 0.5071366 0.5166648 0.5695020 0.5801985 0.8113686 0.8767841 0.8775715 0.9377543 0.9754198 1.0190903 1.0944792 1.1475119 1.1624791 1.1754066 1.1917496 1.1958610 1.2068606 1.2154874 1.2466688 1.2516758 1.3057402 1.3740611 1.3926871 1.4296729 1.4865387 1.5151724 1.5905236 1.6025790 1.6739094 1.6938967 1.7541858 1.7956431 1.8270498 1.8414341 1.8901064 1.9417499 1.9667124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.22000 2986 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854518 -3.3854516 -3.3796672 -3.3796666 -3.3761715 -3.3761711 -2.0033938 -2.0033677 -2.0031796 -2.0031712 -2.0029122 -2.0029102 -2.0023935 -2.0023675 -2.0021597 -2.0020739 -1.4517731 -0.4101910 -0.4020762 -0.3642580 -0.2118469 -0.1999721 0.1889817 0.2027327 0.3213249 0.3299891 0.3553226 0.3922640 0.3936666 0.4074463 0.4135682 0.4379649 0.4717161 0.4759048 0.4977357 0.5081023 0.5685724 0.5755151 0.8104295 0.8772808 0.8905503 0.9481135 0.9852203 1.0205907 1.0859965 1.1391330 1.1698146 1.1731025 1.1917941 1.1948131 1.2083067 1.2161458 1.2356411 1.2483668 1.3090906 1.3768477 1.4125726 1.4413374 1.4978791 1.5191254 1.5970880 1.6310413 1.6589554 1.6802149 1.7534490 1.7939675 1.8146116 1.8286199 1.9010755 1.9352996 1.9630683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.22000 2987 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855395 -3.3854614 -3.3796590 -3.3795820 -3.3761795 -3.3761619 -2.0033994 -2.0033650 -2.0031771 -2.0031686 -2.0029108 -2.0028976 -2.0023936 -2.0023616 -2.0021426 -2.0020669 -1.4516367 -0.4088559 -0.4039274 -0.3639626 -0.2117059 -0.1993459 0.1869085 0.2037302 0.3206819 0.3284855 0.3559349 0.3924611 0.3937308 0.4082496 0.4131239 0.4438907 0.4711303 0.4764486 0.4900498 0.5019138 0.5680365 0.5723082 0.8096867 0.8769674 0.9052114 0.9478074 0.9976793 1.0227532 1.0754666 1.1339322 1.1701923 1.1778826 1.1902859 1.1935383 1.2097414 1.2160704 1.2263524 1.2472127 1.3113512 1.3781321 1.4311532 1.4506445 1.5033676 1.5208207 1.6037262 1.6401351 1.6586720 1.6732009 1.7550922 1.7929386 1.8042065 1.8097080 1.9139470 1.9332748 1.9647112 1.9911756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 615.675 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.44000 0.22000 2988 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855841 -3.3854668 -3.3796554 -3.3795394 -3.3761838 -3.3761578 -2.0034168 -2.0033670 -2.0031826 -2.0031759 -2.0029193 -2.0028995 -2.0023994 -2.0023605 -2.0021505 -2.0020686 -1.4515680 -0.4074426 -0.4055917 -0.3638191 -0.2116697 -0.1990019 0.1858688 0.2043012 0.3204160 0.3275744 0.3562413 0.3924227 0.3937535 0.4083808 0.4130760 0.4506145 0.4657181 0.4784394 0.4866463 0.4981895 0.5677965 0.5706706 0.8092851 0.8767638 0.9185592 0.9399362 1.0090073 1.0245193 1.0658902 1.1314433 1.1709398 1.1826813 1.1877468 1.1913491 1.2102627 1.2156571 1.2217109 1.2466460 1.3124169 1.3786080 1.4451358 1.4536932 1.5046357 1.5210123 1.6103890 1.6295136 1.6661988 1.6759315 1.7636193 1.7863395 1.7936304 1.7994084 1.9245697 1.9322638 1.9700873 1.9813287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.22000 2989 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848784 -3.3848703 -3.3801211 -3.3801125 -3.3767062 -3.3756799 -2.0032473 -2.0031783 -2.0031603 -2.0031485 -2.0031350 -2.0030678 -2.0022696 -2.0022375 -2.0021756 -2.0021256 -1.4603329 -0.4020495 -0.3698542 -0.3570656 -0.2985601 -0.1825807 0.2082509 0.2949021 0.3073357 0.3104117 0.3556333 0.3679647 0.3763800 0.4558888 0.4587319 0.4933384 0.5066706 0.5074441 0.5538678 0.6172757 0.6832945 0.7144086 0.7185350 0.8267216 0.8503715 0.9001469 0.9256847 0.9534037 0.9858290 0.9915513 1.0812731 1.1228735 1.1321037 1.1547397 1.1547839 1.1866798 1.1918285 1.2202426 1.2558459 1.2645624 1.3040956 1.3758321 1.3879712 1.4834846 1.5679757 1.6008797 1.6049146 1.6137787 1.6465887 1.6785843 1.8036539 1.9027824 1.9447130 1.9950498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.020 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.22000 2990 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849612 -3.3848653 -3.3801245 -3.3800298 -3.3767155 -3.3756721 -2.0032481 -2.0031948 -2.0031740 -2.0031565 -2.0031417 -2.0030852 -2.0022687 -2.0022568 -2.0021807 -2.0021367 -1.4604773 -0.4028251 -0.3660755 -0.3576772 -0.3015808 -0.1818384 0.2058544 0.2954427 0.3076784 0.3107839 0.3543461 0.3708050 0.3778347 0.4562662 0.4579281 0.4944673 0.5090105 0.5115966 0.5500611 0.6202923 0.6828743 0.7143359 0.7225980 0.8194703 0.8534694 0.8962013 0.9204739 0.9551148 0.9768239 0.9920052 1.0881046 1.1190040 1.1397235 1.1516523 1.1629250 1.1867650 1.1938162 1.2157585 1.2528198 1.2596855 1.3023425 1.3788669 1.4046278 1.4737918 1.5657138 1.5830950 1.6033031 1.6074589 1.6336807 1.6729019 1.8140954 1.9057771 1.9518074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1087.009 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.94000 0.22000 2991 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850050 -3.3848607 -3.3801286 -3.3799865 -3.3767201 -3.3756682 -2.0032555 -2.0032046 -2.0031754 -2.0031605 -2.0031580 -2.0030939 -2.0022646 -2.0022571 -2.0021864 -2.0021348 -1.4605502 -0.4032180 -0.3632999 -0.3587730 -0.3031812 -0.1814601 0.2046308 0.2955973 0.3076630 0.3113223 0.3536713 0.3716848 0.3791475 0.4566854 0.4572811 0.4950353 0.5100213 0.5144308 0.5475608 0.6219439 0.6822200 0.7136007 0.7262568 0.8147249 0.8560541 0.8937325 0.9183797 0.9565955 0.9693598 0.9938853 1.0944394 1.1125094 1.1427776 1.1504843 1.1749705 1.1852268 1.1914206 1.2135970 1.2516662 1.2565370 1.3012962 1.3787136 1.4205705 1.4649303 1.5629107 1.5744028 1.5972178 1.6071703 1.6287535 1.6700619 1.8200461 1.9074916 1.9568134 1.9976518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.12000 0.24000 2992 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849756 -3.3834357 -3.3815757 -3.3800506 -3.3765519 -3.3758219 -2.0032719 -2.0032538 -2.0031995 -2.0031573 -2.0031382 -2.0030759 -2.0023066 -2.0022536 -2.0021733 -2.0021186 -1.4578740 -0.4011457 -0.3881083 -0.3646603 -0.2608726 -0.1941261 0.2343385 0.2755037 0.3051685 0.3156594 0.3222043 0.3716354 0.3740407 0.4479804 0.4600807 0.4746263 0.4754014 0.4817040 0.5722338 0.5857084 0.6500009 0.6738025 0.7687883 0.8452345 0.8675836 0.8984559 0.9551113 0.9740040 1.0003245 1.0443103 1.0578484 1.0916846 1.1193704 1.1641375 1.1757184 1.1951711 1.2354391 1.2586488 1.2752913 1.2847320 1.3041193 1.3472290 1.3987084 1.4689606 1.5228942 1.6296963 1.6904943 1.7344836 1.7691133 1.7930709 1.8084232 1.8173211 1.8701273 1.9342532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.14000 0.24000 2993 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3831146 -3.3819019 -3.3800227 -3.3765189 -3.3758521 -2.0032788 -2.0032620 -2.0031883 -2.0031540 -2.0031230 -2.0030512 -2.0023096 -2.0022578 -2.0021712 -2.0021127 -1.4573542 -0.4044066 -0.3856067 -0.3671973 -0.2548039 -0.1959421 0.2322732 0.2767379 0.2956176 0.3187037 0.3249386 0.3703348 0.3771920 0.4446438 0.4571884 0.4716269 0.4721755 0.4784082 0.5718733 0.5826595 0.6422254 0.6683183 0.7771002 0.8437835 0.8752117 0.8900563 0.9526441 0.9709935 0.9979227 1.0506698 1.0684066 1.1040578 1.1266325 1.1688222 1.1906948 1.1991922 1.2446244 1.2618809 1.2759279 1.2854841 1.3120412 1.3529122 1.4043413 1.4537307 1.5014910 1.6363180 1.6934079 1.7581431 1.7680980 1.8096084 1.8121590 1.8285154 1.8690747 1.9274495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.16000 0.24000 2994 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850477 -3.3827809 -3.3822424 -3.3799942 -3.3764847 -3.3758837 -2.0032924 -2.0032765 -2.0031975 -2.0031606 -2.0030986 -2.0030396 -2.0023125 -2.0022638 -2.0021675 -2.0021069 -1.4568147 -0.4073403 -0.3829810 -0.3699056 -0.2488895 -0.1976229 0.2280831 0.2749226 0.2912333 0.3220596 0.3282635 0.3685212 0.3803970 0.4405520 0.4534098 0.4685792 0.4690930 0.4759695 0.5708985 0.5796802 0.6354542 0.6619878 0.7829762 0.8437739 0.8740824 0.8925788 0.9460265 0.9622634 1.0006195 1.0556997 1.0887201 1.1204484 1.1343735 1.1724986 1.2001764 1.2071446 1.2516791 1.2620726 1.2817239 1.2872278 1.3202131 1.3599709 1.4097899 1.4364405 1.4815551 1.6425112 1.6961006 1.7472644 1.7803816 1.8129723 1.8294605 1.8508010 1.8718232 1.9284919 1.9971540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 620.306 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.18000 0.24000 2995 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850854 -3.3825922 -3.3824390 -3.3799649 -3.3764500 -3.3759157 -2.0033028 -2.0032874 -2.0031882 -2.0031589 -2.0030932 -2.0030378 -2.0023127 -2.0022875 -2.0021670 -2.0021146 -1.4562641 -0.4098554 -0.3803646 -0.3727274 -0.2432120 -0.1991193 0.2229160 0.2666161 0.2946883 0.3255674 0.3320006 0.3663505 0.3834863 0.4359476 0.4490212 0.4650041 0.4662810 0.4745760 0.5692114 0.5764905 0.6300050 0.6542163 0.7864936 0.8470443 0.8657183 0.9038700 0.9332425 0.9538804 1.0102738 1.0644130 1.1089026 1.1359977 1.1453667 1.1768098 1.2033697 1.2158739 1.2492011 1.2711505 1.2865388 1.2919098 1.3281271 1.3690198 1.4137191 1.4206929 1.4635220 1.6484177 1.6956791 1.7308114 1.7916752 1.8112452 1.8516622 1.8658352 1.8829829 1.9373963 1.9932649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.20000 0.24000 2996 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851230 -3.3829442 -3.3820946 -3.3799352 -3.3764148 -3.3759481 -2.0033108 -2.0032918 -2.0031883 -2.0031699 -2.0030765 -2.0030022 -2.0023151 -2.0022890 -2.0021618 -2.0021054 -1.4557114 -0.4119135 -0.3779011 -0.3755557 -0.2378417 -0.2003987 0.2176003 0.2565604 0.3005843 0.3290705 0.3360404 0.3640311 0.3863452 0.4311142 0.4443025 0.4609377 0.4638571 0.4739933 0.5663448 0.5732590 0.6258235 0.6446314 0.7891317 0.8530414 0.8576888 0.9125806 0.9205377 0.9496535 1.0238871 1.0753654 1.1262384 1.1482938 1.1605632 1.1827616 1.2059633 1.2195693 1.2449609 1.2783560 1.2927310 1.3005707 1.3343215 1.3797146 1.4049866 1.4215602 1.4483019 1.6532909 1.6856114 1.7257045 1.7977904 1.8105412 1.8553613 1.8843616 1.9026355 1.9478875 1.9889087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.22000 0.24000 2997 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851600 -3.3832944 -3.3817531 -3.3799057 -3.3763798 -3.3759800 -2.0033223 -2.0032981 -2.0031870 -2.0031665 -2.0030461 -2.0029921 -2.0023137 -2.0022938 -2.0021523 -2.0020999 -1.4551651 -0.4135009 -0.3786958 -0.3753082 -0.2328353 -0.2014495 0.2126523 0.2465258 0.3067361 0.3323821 0.3401307 0.3619734 0.3888428 0.4262866 0.4394916 0.4566026 0.4619351 0.4739153 0.5617886 0.5704160 0.6224011 0.6333086 0.7924939 0.8509721 0.8599928 0.9014916 0.9267023 0.9506684 1.0395999 1.0877644 1.1386351 1.1614584 1.1721344 1.1928075 1.2082226 1.2177074 1.2428779 1.2794302 1.2983117 1.3121546 1.3380300 1.3877154 1.4021891 1.4272755 1.4388145 1.6519046 1.6746465 1.7295714 1.7958061 1.8145713 1.8527214 1.8966444 1.9169406 1.9568788 1.9870424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 809.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.24000 0.24000 2998 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851969 -3.3836361 -3.3814204 -3.3798774 -3.3763454 -3.3760113 -2.0033364 -2.0033130 -2.0031830 -2.0031665 -2.0030304 -2.0029824 -2.0023333 -2.0023015 -2.0021480 -2.0020979 -1.4546339 -0.4146190 -0.3815876 -0.3731600 -0.2282364 -0.2022781 0.2083944 0.2369544 0.3124335 0.3352308 0.3436796 0.3610186 0.3908539 0.4216568 0.4348092 0.4522246 0.4606367 0.4741314 0.5557977 0.5677591 0.6184212 0.6213262 0.7971259 0.8466276 0.8643283 0.8932066 0.9301518 0.9592549 1.0561880 1.1011635 1.1473690 1.1738590 1.1777505 1.1991080 1.2116647 1.2162664 1.2431316 1.2779622 1.3023278 1.3198952 1.3416659 1.3848590 1.4139893 1.4352710 1.4395590 1.6380554 1.6759468 1.7357899 1.7890520 1.8206912 1.8454588 1.8948476 1.9252132 1.9612848 1.9917588 1.9953248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.26000 0.24000 2999 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852323 -3.3839649 -3.3811016 -3.3798492 -3.3763126 -3.3760415 -2.0033488 -2.0033153 -2.0031856 -2.0031653 -2.0030176 -2.0029798 -2.0023308 -2.0022989 -2.0021470 -2.0020927 -1.4541260 -0.4152814 -0.3844789 -0.3712125 -0.2240801 -0.2029024 0.2050228 0.2280373 0.3173048 0.3371442 0.3459479 0.3623783 0.3922928 0.4173785 0.4304492 0.4479897 0.4600434 0.4745136 0.5489469 0.5646776 0.6072330 0.6155164 0.8024508 0.8453757 0.8631771 0.8935008 0.9314080 0.9721472 1.0727387 1.1149574 1.1543020 1.1801716 1.1813579 1.1953653 1.2091460 1.2246234 1.2472651 1.2758311 1.3068570 1.3231010 1.3418204 1.3850177 1.4253472 1.4486527 1.4515118 1.6217366 1.6820866 1.7412792 1.7821327 1.8196988 1.8360151 1.8891126 1.9316844 1.9500947 1.9887497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.24000 3000 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852656 -3.3842748 -3.3808011 -3.3798232 -3.3762825 -3.3760699 -2.0033624 -2.0033333 -2.0031854 -2.0031677 -2.0029874 -2.0029621 -2.0023277 -2.0022985 -2.0021545 -2.0020806 -1.4536491 -0.4155119 -0.3873127 -0.3695168 -0.2204020 -0.2033372 0.2026300 0.2198904 0.3210794 0.3375456 0.3473241 0.3662559 0.3931411 0.4135701 0.4265502 0.4440779 0.4602063 0.4749621 0.5416354 0.5603786 0.5951961 0.6103379 0.8073799 0.8471748 0.8608550 0.8983746 0.9341919 0.9859423 1.0884633 1.1276471 1.1593276 1.1764659 1.1803400 1.1976462 1.2070482 1.2255662 1.2554176 1.2754136 1.3119009 1.3240026 1.3368534 1.3945216 1.4319176 1.4674645 1.4715382 1.6078444 1.6889225 1.7428687 1.7785265 1.7994371 1.8386314 1.8823097 1.9290818 1.9421350 1.9877770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.24000 3001 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852963 -3.3845610 -3.3805244 -3.3797993 -3.3762541 -3.3760961 -2.0033672 -2.0033465 -2.0031856 -2.0031709 -2.0029790 -2.0029551 -2.0023402 -2.0023056 -2.0021566 -2.0020817 -1.4532105 -0.4153429 -0.3900647 -0.3680833 -0.2172555 -0.2035740 0.2012116 0.2126033 0.3235204 0.3366001 0.3487435 0.3715864 0.3934949 0.4103296 0.4231803 0.4406795 0.4611194 0.4754076 0.5341057 0.5538000 0.5855129 0.6041116 0.8111799 0.8495284 0.8634566 0.9036767 0.9400730 0.9989887 1.1019948 1.1358687 1.1598437 1.1730902 1.1775251 1.2011164 1.2056821 1.2227703 1.2584215 1.2799891 1.3063806 1.3283340 1.3402004 1.4071927 1.4384064 1.4843110 1.4987175 1.5979441 1.6942733 1.7393915 1.7699198 1.7848184 1.8415951 1.8749695 1.9103185 1.9481886 1.9921092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.24000 3002 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853238 -3.3848195 -3.3802756 -3.3797775 -3.3762287 -3.3761198 -2.0033932 -2.0033513 -2.0031883 -2.0031703 -2.0029533 -2.0029412 -2.0023616 -2.0023249 -2.0021606 -2.0020857 -1.4528165 -0.4148131 -0.3927178 -0.3669068 -0.2147266 -0.2035613 0.2006292 0.2062932 0.3244622 0.3352212 0.3502311 0.3773997 0.3935330 0.4077860 0.4203234 0.4380051 0.4627294 0.4757828 0.5264726 0.5445129 0.5790974 0.5971540 0.8135723 0.8523765 0.8704887 0.9095700 0.9488587 1.0098757 1.1097881 1.1374361 1.1612082 1.1695077 1.1786063 1.2009420 1.2073572 1.2190629 1.2559913 1.2851182 1.2937334 1.3411369 1.3489236 1.4175015 1.4485156 1.4988416 1.5288186 1.5927946 1.6955663 1.7321078 1.7489190 1.7887104 1.8398739 1.8710227 1.8919475 1.9513560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 903.864 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.34000 0.24000 3003 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853481 -3.3850446 -3.3800583 -3.3797582 -3.3762061 -3.3761407 -2.0034215 -2.0033468 -2.0031790 -2.0031746 -2.0029396 -2.0029324 -2.0023703 -2.0023430 -2.0021624 -2.0020873 -1.4524730 -0.4139662 -0.3952616 -0.3659709 -0.2129157 -0.2032203 0.1997201 0.2020082 0.3240866 0.3339350 0.3515933 0.3828924 0.3934607 0.4061857 0.4179214 0.4363494 0.4649337 0.4760023 0.5187315 0.5336365 0.5752791 0.5900809 0.8144606 0.8583359 0.8770075 0.9181013 0.9593149 1.0167976 1.1074964 1.1425509 1.1578640 1.1677363 1.1833746 1.2000446 1.2080363 1.2162755 1.2520568 1.2738368 1.2962192 1.3566625 1.3599472 1.4242920 1.4623682 1.5095733 1.5602178 1.5923979 1.6905949 1.7146151 1.7426644 1.7925396 1.8349789 1.8634156 1.8836614 1.9507421 1.9988059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.24000 3004 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853683 -3.3852343 -3.3798755 -3.3797423 -3.3761870 -3.3761581 -2.0034165 -2.0033487 -2.0031765 -2.0031679 -2.0029291 -2.0029248 -2.0023731 -2.0023522 -2.0021605 -2.0020857 -1.4521850 -0.4128468 -0.3976899 -0.3652531 -0.2118415 -0.2025430 0.1958612 0.2021732 0.3230198 0.3326522 0.3527517 0.3871540 0.3934038 0.4058776 0.4159258 0.4361348 0.4675801 0.4759430 0.5107249 0.5228807 0.5729755 0.5835231 0.8142269 0.8677928 0.8808189 0.9294410 0.9702536 1.0185035 1.1014411 1.1460226 1.1541430 1.1700557 1.1864578 1.1984541 1.2071478 1.2155168 1.2484470 1.2596846 1.3014851 1.3692244 1.3760138 1.4300871 1.4765422 1.5160183 1.5883882 1.5986636 1.6794714 1.6969122 1.7444612 1.7935154 1.8308506 1.8479760 1.8877806 1.9462689 1.9788848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.24000 3005 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853851 -3.3853847 -3.3797303 -3.3797295 -3.3761718 -3.3761715 -2.0033934 -2.0033593 -2.0031780 -2.0031675 -2.0029211 -2.0029164 -2.0023751 -2.0023721 -2.0021601 -2.0020762 -1.4519566 -0.4114996 -0.3999996 -0.3647285 -0.2113496 -0.2016844 0.1924174 0.2031680 0.3219025 0.3312323 0.3536816 0.3895162 0.3934057 0.4068302 0.4143708 0.4378991 0.4702771 0.4754800 0.5024092 0.5136504 0.5715279 0.5780091 0.8134958 0.8794633 0.8830396 0.9400520 0.9810232 1.0165663 1.0945895 1.1393702 1.1627268 1.1701586 1.1867917 1.1966023 1.2069977 1.2157588 1.2430967 1.2494849 1.3056088 1.3774724 1.3955608 1.4367836 1.4875893 1.5185627 1.5963739 1.6248130 1.6647369 1.6859875 1.7474279 1.7931091 1.8234047 1.8349728 1.8952376 1.9369585 1.9675017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 873.422 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.40000 0.24000 3006 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854947 -3.3853969 -3.3797203 -3.3796239 -3.3761817 -3.3761608 -2.0033839 -2.0033681 -2.0031782 -2.0031704 -2.0029111 -2.0029108 -2.0023929 -2.0023579 -2.0021600 -2.0020703 -1.4517912 -0.4099698 -0.4021840 -0.3643734 -0.2111957 -0.2008829 0.1899194 0.2041854 0.3210922 0.3298010 0.3543636 0.3903681 0.3934308 0.4080591 0.4133717 0.4419550 0.4708998 0.4756700 0.4948978 0.5065208 0.5706351 0.5738859 0.8127312 0.8826249 0.8944571 0.9441142 0.9921470 1.0152257 1.0848540 1.1357270 1.1696566 1.1707796 1.1859925 1.1947780 1.2081096 1.2157836 1.2332765 1.2465620 1.3085130 1.3826082 1.4153200 1.4440800 1.4933387 1.5178715 1.6003485 1.6444365 1.6580300 1.6802846 1.7521298 1.7930680 1.8114685 1.8222536 1.9043219 1.9283759 1.9638776 1.9914664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.24000 3007 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855609 -3.3854048 -3.3797146 -3.3795601 -3.3761879 -3.3761537 -2.0034031 -2.0033649 -2.0031765 -2.0031716 -2.0029201 -2.0029104 -2.0023939 -2.0023582 -2.0021479 -2.0020670 -1.4516910 -0.4083216 -0.4042113 -0.3641686 -0.2111792 -0.2003307 0.1884131 0.2049245 0.3206749 0.3286839 0.3547811 0.3905458 0.3934642 0.4086891 0.4129650 0.4476625 0.4670290 0.4776311 0.4902909 0.5015957 0.5701695 0.5713332 0.8121984 0.8828612 0.9087702 0.9390887 1.0032041 1.0161040 1.0740533 1.1338320 1.1717012 1.1766480 1.1846011 1.1922676 1.2088740 1.2150809 1.2258726 1.2456137 1.3102562 1.3852928 1.4326186 1.4490849 1.4939613 1.5154768 1.6032268 1.6399324 1.6677206 1.6826875 1.7614252 1.7932785 1.7985439 1.8077386 1.9134963 1.9243488 1.9645818 1.9803962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1027.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.56000 0.44000 0.24000 3008 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855829 -3.3854072 -3.3797127 -3.3795388 -3.3761900 -3.3761515 -2.0034080 -2.0033653 -2.0031733 -2.0031724 -2.0029204 -2.0028985 -2.0023965 -2.0023596 -2.0021507 -2.0020670 -1.4516574 -0.4070699 -0.4055869 -0.3641018 -0.2111859 -0.2001352 0.1879102 0.2051940 0.3205606 0.3282545 0.3549217 0.3905553 0.3934787 0.4088191 0.4128917 0.4515161 0.4635283 0.4786245 0.4889889 0.4996835 0.5701188 0.5703764 0.8120091 0.8828965 0.9181894 0.9322475 1.0085924 1.0168660 1.0687668 1.1330269 1.1747565 1.1772617 1.1842898 1.1904917 1.2088770 1.2150061 1.2233131 1.2453438 1.3107789 1.3860811 1.4416912 1.4490911 1.4931961 1.5141402 1.6043257 1.6373829 1.6687657 1.6874137 1.7743405 1.7823542 1.7945930 1.8023264 1.9184385 1.9225908 1.9679126 1.9730882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.24000 3009 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848284 -3.3848164 -3.3801772 -3.3801649 -3.3766942 -3.3756910 -2.0032483 -2.0031801 -2.0031655 -2.0031518 -2.0031507 -2.0030695 -2.0022784 -2.0022385 -2.0021773 -2.0021260 -1.4601378 -0.4014491 -0.3739595 -0.3567826 -0.2939653 -0.1841417 0.2120616 0.2928634 0.3072537 0.3103149 0.3573060 0.3634528 0.3753522 0.4553058 0.4600380 0.4918102 0.5026492 0.5041171 0.5582072 0.6134782 0.6804453 0.7106729 0.7184745 0.8321539 0.8490025 0.9057840 0.9367312 0.9503827 0.9874016 0.9994742 1.0751097 1.1176940 1.1230087 1.1554834 1.1574055 1.1837684 1.1899428 1.2266888 1.2599680 1.2693850 1.3069034 1.3684481 1.3797414 1.4875131 1.5701416 1.6154241 1.6158424 1.6219003 1.6642760 1.6874726 1.7887863 1.8955389 1.9309037 1.9812716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.24000 3010 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849294 -3.3848102 -3.3801803 -3.3800625 -3.3767052 -3.3756810 -2.0032438 -2.0031839 -2.0031731 -2.0031490 -2.0031341 -2.0030676 -2.0022658 -2.0022422 -2.0021746 -2.0021339 -1.4603135 -0.4024001 -0.3698015 -0.3574360 -0.2973265 -0.1832394 0.2091934 0.2940193 0.3072239 0.3106608 0.3557308 0.3670346 0.3770086 0.4558440 0.4590927 0.4932221 0.5055786 0.5082744 0.5539483 0.6179498 0.6786578 0.7115142 0.7215223 0.8265135 0.8509770 0.9027256 0.9281899 0.9522190 0.9803371 0.9987900 1.0807333 1.1143721 1.1370593 1.1510180 1.1595948 1.1841877 1.1932905 1.2218535 1.2571681 1.2649152 1.3056547 1.3706517 1.3970647 1.4780507 1.5676442 1.5942142 1.6122355 1.6189481 1.6494709 1.6816405 1.7999114 1.8960591 1.9393411 1.9942905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.24000 3011 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849950 -3.3848033 -3.3801857 -3.3799974 -3.3767120 -3.3756751 -2.0032306 -2.0032015 -2.0031728 -2.0031552 -2.0031475 -2.0030851 -2.0022567 -2.0022535 -2.0021842 -2.0021240 -1.4604201 -0.4029825 -0.3663113 -0.3586861 -0.2994681 -0.1826837 0.2074228 0.2945052 0.3070360 0.3113280 0.3547263 0.3685090 0.3787711 0.4563729 0.4582884 0.4940851 0.5070456 0.5119041 0.5505001 0.6211258 0.6765414 0.7108273 0.7259083 0.8208312 0.8547308 0.9002209 0.9232910 0.9542178 0.9711041 1.0015412 1.0873161 1.1077016 1.1446173 1.1486774 1.1683330 1.1832384 1.1923606 1.2182107 1.2560096 1.2612201 1.3044154 1.3700126 1.4167675 1.4679330 1.5652153 1.5807471 1.6022419 1.6207808 1.6422089 1.6776740 1.8083858 1.8957119 1.9461066 1.9964046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.24000 3012 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850165 -3.3848014 -3.3801881 -3.3799754 -3.3767146 -3.3756730 -2.0032454 -2.0032102 -2.0031771 -2.0031589 -2.0031556 -2.0030792 -2.0022607 -2.0022423 -2.0021790 -2.0021346 -1.4604558 -0.4031785 -0.3646011 -0.3596242 -0.3002050 -0.1824964 0.2068246 0.2946307 0.3069497 0.3116261 0.3543820 0.3688742 0.3794974 0.4566814 0.4578814 0.4943766 0.5075298 0.5133410 0.5491212 0.6222971 0.6756226 0.7105996 0.7276685 0.8185592 0.8564636 0.8991613 0.9217464 0.9553564 0.9671766 1.0026175 1.0917707 1.1030452 1.1462720 1.1478151 1.1769537 1.1821543 1.1882042 1.2170323 1.2557290 1.2595527 1.3040103 1.3698574 1.4267073 1.4620031 1.5623867 1.5781648 1.5975538 1.6214202 1.6402385 1.6759248 1.8115149 1.8955613 1.9486210 1.9954079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 640.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.12000 0.26000 3013 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849243 -3.3832841 -3.3817306 -3.3801063 -3.3765289 -3.3758435 -2.0032920 -2.0032596 -2.0032014 -2.0031560 -2.0031328 -2.0030755 -2.0023191 -2.0022595 -2.0021761 -2.0021182 -1.4575679 -0.4050905 -0.3867028 -0.3640487 -0.2564531 -0.1960365 0.2346042 0.2746833 0.3013326 0.3168466 0.3233368 0.3693215 0.3767289 0.4453753 0.4592054 0.4727181 0.4728196 0.4793036 0.5749683 0.5817812 0.6492236 0.6688307 0.7707151 0.8493681 0.8668114 0.8923006 0.9576497 0.9776296 0.9968474 1.0477371 1.0647509 1.0956424 1.1158888 1.1709919 1.1827357 1.1946670 1.2466792 1.2600441 1.2742297 1.2850937 1.3064470 1.3523422 1.3993927 1.4631625 1.5142652 1.6291256 1.6913298 1.7458160 1.7672392 1.8037557 1.8160992 1.8228901 1.8670643 1.9371423 1.9965166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.14000 0.26000 3014 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849601 -3.3829558 -3.3820645 -3.3800775 -3.3764950 -3.3758743 -2.0033021 -2.0032692 -2.0031899 -2.0031520 -2.0031107 -2.0030479 -2.0023117 -2.0022588 -2.0021702 -2.0021108 -1.4570511 -0.4081915 -0.3841180 -0.3665491 -0.2506249 -0.1977651 0.2311308 0.2749005 0.2944957 0.3197660 0.3264877 0.3677867 0.3800320 0.4416213 0.4557400 0.4695759 0.4701171 0.4765277 0.5735281 0.5797673 0.6411657 0.6634998 0.7769671 0.8477965 0.8758739 0.8862112 0.9543041 0.9739560 0.9939176 1.0493003 1.0809759 1.1088738 1.1250895 1.1747330 1.1954869 1.2009791 1.2540884 1.2612687 1.2778923 1.2861920 1.3141778 1.3587944 1.4070798 1.4469482 1.4924002 1.6343045 1.6956587 1.7528020 1.7734913 1.8155192 1.8257000 1.8332567 1.8711440 1.9334125 1.9947618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 890.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.16000 0.26000 3015 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849972 -3.3826176 -3.3824104 -3.3800480 -3.3764606 -3.3759067 -2.0033085 -2.0032879 -2.0032027 -2.0031554 -2.0030926 -2.0030504 -2.0023161 -2.0022673 -2.0021758 -2.0021154 -1.4565194 -0.4108832 -0.3815006 -0.3692268 -0.2449835 -0.1993363 0.2262779 0.2700117 0.2943447 0.3229227 0.3301050 0.3659012 0.3832339 0.4372273 0.4516168 0.4666298 0.4671299 0.4746392 0.5713242 0.5777388 0.6343305 0.6569588 0.7808293 0.8487939 0.8710363 0.8959038 0.9439532 0.9672772 0.9977949 1.0561246 1.0988865 1.1225318 1.1380720 1.1779612 1.2001275 1.2113286 1.2498054 1.2716389 1.2826228 1.2886972 1.3223525 1.3670060 1.4146669 1.4300257 1.4727253 1.6390428 1.6996514 1.7359943 1.7888695 1.8137857 1.8430982 1.8560610 1.8749637 1.9354693 1.9922580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.18000 0.26000 3016 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850346 -3.3827611 -3.3822735 -3.3800178 -3.3764254 -3.3759386 -2.0033055 -2.0032893 -2.0031880 -2.0031540 -2.0030740 -2.0030119 -2.0023031 -2.0022709 -2.0021595 -2.0021046 -1.4559814 -0.4131147 -0.3789483 -0.3720246 -0.2396025 -0.2007115 0.2210087 0.2612803 0.2988990 0.3261982 0.3340364 0.3638002 0.3862363 0.4324849 0.4470922 0.4635379 0.4640813 0.4736769 0.5681481 0.5755002 0.6289541 0.6487046 0.7834152 0.8528199 0.8629451 0.9094505 0.9291791 0.9617227 1.0080640 1.0663786 1.1138976 1.1375370 1.1538362 1.1815231 1.2032081 1.2179764 1.2442908 1.2800958 1.2879913 1.2954819 1.3297137 1.3771236 1.4149868 1.4232241 1.4558447 1.6436538 1.6979019 1.7222524 1.7995700 1.8104899 1.8605295 1.8671644 1.8888628 1.9402099 1.9887364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.20000 0.26000 3017 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850722 -3.3831128 -3.3819300 -3.3799885 -3.3763903 -3.3759710 -2.0033135 -2.0032931 -2.0031878 -2.0031658 -2.0030502 -2.0029966 -2.0023061 -2.0022916 -2.0021535 -2.0021002 -1.4554456 -0.4148631 -0.3766206 -0.3748106 -0.2345403 -0.2018746 0.2159311 0.2517087 0.3046724 0.3294299 0.3380956 0.3617636 0.3889068 0.4276542 0.4423731 0.4595795 0.4619670 0.4733573 0.5637132 0.5730727 0.6248384 0.6385963 0.7864002 0.8552669 0.8589861 0.9095109 0.9275851 0.9584862 1.0218589 1.0784444 1.1246859 1.1541740 1.1690366 1.1860904 1.2059418 1.2178391 1.2404335 1.2817051 1.2927774 1.3069047 1.3348677 1.3867796 1.4085489 1.4307479 1.4436345 1.6476107 1.6831918 1.7226141 1.8047395 1.8087343 1.8574125 1.8825295 1.9034852 1.9462452 1.9864781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.22000 0.26000 3018 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851088 -3.3834588 -3.3815919 -3.3799591 -3.3763553 -3.3760027 -2.0033229 -2.0032993 -2.0031834 -2.0031636 -2.0030307 -2.0029813 -2.0023050 -2.0022939 -2.0021465 -2.0020963 -1.4549206 -0.4161224 -0.3779710 -0.3741475 -0.2298380 -0.2028287 0.2114226 0.2422822 0.3103873 0.3323851 0.3418983 0.3603777 0.3911128 0.4229592 0.4376702 0.4554525 0.4604792 0.4734299 0.5580636 0.5704007 0.6213767 0.6270041 0.7908149 0.8495237 0.8641829 0.8985971 0.9369659 0.9604145 1.0376737 1.0916092 1.1332522 1.1692495 1.1783951 1.1943719 1.2090508 1.2129603 1.2387714 1.2810322 1.2958723 1.3157765 1.3396833 1.3879423 1.4163426 1.4382625 1.4413904 1.6466168 1.6698621 1.7282594 1.7969380 1.8174737 1.8457605 1.8884116 1.9111773 1.9559887 1.9881941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.24000 0.26000 3019 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851449 -3.3837954 -3.3812653 -3.3799308 -3.3763228 -3.3760335 -2.0033475 -2.0033190 -2.0031832 -2.0031643 -2.0030182 -2.0029780 -2.0023104 -2.0022940 -2.0021596 -2.0020938 -1.4544144 -0.4168991 -0.3808905 -0.3721534 -0.2255246 -0.2035959 0.2077138 0.2333487 0.3155081 0.3346744 0.3447705 0.3606417 0.3927364 0.4185789 0.4331712 0.4513600 0.4597059 0.4737220 0.5515040 0.5671931 0.6146291 0.6178657 0.7966099 0.8458921 0.8652249 0.8948208 0.9399931 0.9706123 1.0544005 1.1052562 1.1407636 1.1789801 1.1812300 1.1959774 1.2086925 1.2186136 1.2379294 1.2792339 1.2987771 1.3196525 1.3431255 1.3849982 1.4317335 1.4463425 1.4519895 1.6341214 1.6698383 1.7341651 1.7880812 1.8217488 1.8296623 1.8845475 1.9217980 1.9521890 1.9953795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 863.169 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.26000 0.26000 3020 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851792 -3.3841155 -3.3809550 -3.3799042 -3.3762910 -3.3760628 -2.0033585 -2.0033316 -2.0031867 -2.0031671 -2.0030066 -2.0029677 -2.0023289 -2.0022976 -2.0021596 -2.0020860 -1.4539347 -0.4172108 -0.3838207 -0.3703847 -0.2216225 -0.2042024 0.2049302 0.2250852 0.3197301 0.3357853 0.3464564 0.3632997 0.3937229 0.4146644 0.4290434 0.4475022 0.4597038 0.4741234 0.5443821 0.5629571 0.6027754 0.6134603 0.8029014 0.8453200 0.8619109 0.8990703 0.9403716 0.9845583 1.0711200 1.1186333 1.1473695 1.1766208 1.1804204 1.1967688 1.2072257 1.2255124 1.2425402 1.2775857 1.3032857 1.3219187 1.3381332 1.3903107 1.4419864 1.4648349 1.4680202 1.6189721 1.6759001 1.7380358 1.7805570 1.7979614 1.8357651 1.8770528 1.9313539 1.9414337 1.9913790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.26000 3021 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3844140 -3.3806656 -3.3798790 -3.3762613 -3.3760901 -2.0033640 -2.0033370 -2.0031847 -2.0031669 -2.0029818 -2.0029615 -2.0023284 -2.0022984 -2.0021543 -2.0020775 -1.4534890 -0.4170845 -0.3867157 -0.3688751 -0.2181651 -0.2046616 0.2031026 0.2176062 0.3228048 0.3355471 0.3477269 0.3677569 0.3941280 0.4113202 0.4253929 0.4440512 0.4604801 0.4745486 0.5369638 0.5569850 0.5926251 0.6079577 0.8085453 0.8474378 0.8599511 0.9062143 0.9419261 0.9983966 1.0870762 1.1300592 1.1509232 1.1687930 1.1767295 1.2010838 1.2063318 1.2241568 1.2513846 1.2782463 1.3084346 1.3204627 1.3337603 1.4027449 1.4480299 1.4837716 1.4924009 1.6066104 1.6832328 1.7372469 1.7688451 1.7793182 1.8412361 1.8697598 1.9188709 1.9492382 1.9907428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.30000 0.26000 3022 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852401 -3.3846869 -3.3804024 -3.3798560 -3.3762346 -3.3761153 -2.0033892 -2.0033488 -2.0031889 -2.0031698 -2.0029548 -2.0029451 -2.0023461 -2.0023134 -2.0021557 -2.0020825 -1.4530836 -0.4165548 -0.3895545 -0.3676255 -0.2152215 -0.2049432 0.2021586 0.2110111 0.3244659 0.3346109 0.3490077 0.3729973 0.3941103 0.4086391 0.4222558 0.4411891 0.4619665 0.4749195 0.5294176 0.5488382 0.5851459 0.6014442 0.8128416 0.8497786 0.8637540 0.9132544 0.9464334 1.0101305 1.1006818 1.1353541 1.1498249 1.1667204 1.1727025 1.2026040 1.2070457 1.2212020 1.2541592 1.2830842 1.2999994 1.3262399 1.3392962 1.4168188 1.4533608 1.4991758 1.5218265 1.5986648 1.6896295 1.7310435 1.7435858 1.7809590 1.8397165 1.8686621 1.9010844 1.9560013 1.9959563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.26000 3023 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3849285 -3.3801690 -3.3798355 -3.3762102 -3.3761376 -2.0034014 -2.0033533 -2.0031835 -2.0031687 -2.0029509 -2.0029370 -2.0023672 -2.0023426 -2.0021628 -2.0020863 -1.4527248 -0.4156632 -0.3923223 -0.3666224 -0.2129300 -0.2049376 0.2017868 0.2055439 0.3246169 0.3337391 0.3501962 0.3782402 0.3938942 0.4067775 0.4196022 0.4391565 0.4640405 0.4751557 0.5218206 0.5390783 0.5802244 0.5943879 0.8154704 0.8533196 0.8715473 0.9198110 0.9543167 1.0176549 1.1078331 1.1353444 1.1520940 1.1596288 1.1772948 1.2021953 1.2082861 1.2183597 1.2519298 1.2838645 1.2909613 1.3399927 1.3486835 1.4287560 1.4601095 1.5106809 1.5529284 1.5956755 1.6919455 1.7145145 1.7315907 1.7851404 1.8332666 1.8711564 1.8854972 1.9561529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.26000 3024 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852885 -3.3851366 -3.3799688 -3.3798179 -3.3761896 -3.3761568 -2.0034135 -2.0033564 -2.0031822 -2.0031689 -2.0029423 -2.0029294 -2.0023714 -2.0023528 -2.0021638 -2.0020871 -1.4524175 -0.4144544 -0.3950083 -0.3658442 -0.2114655 -0.2044865 0.1997003 0.2033327 0.3237322 0.3329910 0.3512098 0.3827722 0.3936506 0.4059651 0.4173707 0.4382439 0.4665151 0.4751640 0.5141715 0.5289687 0.5770615 0.5874326 0.8164219 0.8602604 0.8791142 0.9270009 0.9645953 1.0191360 1.1064722 1.1408448 1.1479204 1.1599582 1.1821963 1.2008018 1.2080628 1.2162357 1.2484318 1.2694133 1.2968730 1.3555745 1.3614197 1.4362091 1.4693708 1.5173760 1.5827268 1.5980428 1.6847952 1.6977214 1.7324147 1.7883982 1.8281993 1.8602461 1.8852399 1.9515496 1.9932564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.36000 0.26000 3025 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853070 -3.3853063 -3.3798041 -3.3798032 -3.3761722 -3.3761719 -2.0033912 -2.0033490 -2.0031769 -2.0031663 -2.0029222 -2.0029203 -2.0023723 -2.0023696 -2.0021604 -2.0020770 -1.4521664 -0.4129756 -0.3976042 -0.3652646 -0.2108133 -0.2036121 0.1961139 0.2039429 0.3225595 0.3320720 0.3520452 0.3859253 0.3934768 0.4063542 0.4155284 0.4388502 0.4690193 0.4749005 0.5065447 0.5196999 0.5749731 0.5812217 0.8162591 0.8704542 0.8845484 0.9347851 0.9759085 1.0151753 1.1013403 1.1387628 1.1537619 1.1626686 1.1842285 1.1988284 1.2070383 1.2156903 1.2451751 1.2563282 1.3019104 1.3689162 1.3786040 1.4404058 1.4786935 1.5193105 1.5941794 1.6188265 1.6703700 1.6898646 1.7381619 1.7899058 1.8250058 1.8447921 1.8912318 1.9419044 1.9773046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.38000 0.26000 3026 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853203 -3.3797923 -3.3796778 -3.3761838 -3.3761593 -2.0033869 -2.0033516 -2.0031753 -2.0031657 -2.0029202 -2.0029143 -2.0023740 -2.0023635 -2.0021599 -2.0020738 -1.4519748 -0.4112773 -0.4000985 -0.3648576 -0.2106682 -0.2026200 0.1932625 0.2048829 0.3215874 0.3309433 0.3526993 0.3875621 0.3933820 0.4075483 0.4140922 0.4413085 0.4700981 0.4750767 0.4995274 0.5120048 0.5734949 0.5763271 0.8156685 0.8819358 0.8888911 0.9400162 0.9871350 1.0099100 1.0925471 1.1371448 1.1616415 1.1659042 1.1835196 1.1965885 1.2070686 1.2153846 1.2399468 1.2475729 1.3055350 1.3793430 1.3982897 1.4436887 1.4843649 1.5172173 1.5955924 1.6433054 1.6610595 1.6862312 1.7464881 1.7904401 1.8187445 1.8321385 1.8973684 1.9289352 1.9673755 1.9929843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.26000 3027 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853304 -3.3797848 -3.3795929 -3.3761919 -3.3761500 -2.0033872 -2.0033559 -2.0031743 -2.0031628 -2.0029221 -2.0029199 -2.0023924 -2.0023597 -2.0021494 -2.0020727 -1.4518456 -0.4094231 -0.4024621 -0.3646003 -0.2107161 -0.2018187 0.1913390 0.2057054 0.3209961 0.3298512 0.3531547 0.3881812 0.3933427 0.4087002 0.4131308 0.4455158 0.4676688 0.4767820 0.4944645 0.5062036 0.5719352 0.5735774 0.8150963 0.8870803 0.8994702 0.9382981 0.9972710 1.0077908 1.0820310 1.1363764 1.1653606 1.1726320 1.1824239 1.1939304 1.2077363 1.2147515 1.2316879 1.2450323 1.3078438 1.3864691 1.4175135 1.4466451 1.4846029 1.5126852 1.5956367 1.6475626 1.6676268 1.6893456 1.7576391 1.7906118 1.8076229 1.8212329 1.9027274 1.9199524 1.9617861 1.9822173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.42000 0.26000 3028 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855699 -3.3853354 -3.3797810 -3.3795500 -3.3761962 -3.3761456 -2.0034077 -2.0033576 -2.0031724 -2.0031671 -2.0029260 -2.0029134 -2.0023947 -2.0023571 -2.0021512 -2.0020710 -1.4517806 -0.4076090 -0.4045240 -0.3644762 -0.2107777 -0.2013823 0.1903747 0.2061777 0.3207516 0.3291631 0.3533900 0.3883499 0.3933343 0.4092910 0.4126797 0.4500388 0.4636746 0.4782440 0.4922069 0.5028193 0.5704874 0.5728551 0.8147659 0.8880629 0.9129326 0.9298506 1.0043419 1.0081246 1.0744453 1.1350860 1.1687818 1.1778255 1.1819249 1.1908310 1.2077158 1.2141206 1.2264271 1.2442873 1.3089533 1.3900943 1.4323392 1.4472609 1.4818142 1.5088551 1.5955051 1.6454988 1.6716035 1.6970216 1.7731476 1.7905108 1.7919607 1.8132921 1.9050251 1.9186216 1.9585910 1.9749679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.26000 3029 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847708 -3.3847531 -3.3802433 -3.3802263 -3.3766802 -3.3757042 -2.0032778 -2.0031826 -2.0031708 -2.0031706 -2.0031542 -2.0030810 -2.0022881 -2.0022566 -2.0021877 -2.0021264 -1.4599145 -0.4007088 -0.3782620 -0.3564584 -0.2891548 -0.1858434 0.2162536 0.2900604 0.3077502 0.3102860 0.3583075 0.3592285 0.3741118 0.4545298 0.4614857 0.4900108 0.4985360 0.5006432 0.5628321 0.6084723 0.6787078 0.7066580 0.7194861 0.8326545 0.8517564 0.9102622 0.9472656 0.9501360 0.9875676 1.0066413 1.0714863 1.1129082 1.1131116 1.1573032 1.1613598 1.1802514 1.1888754 1.2330568 1.2634585 1.2733035 1.3087582 1.3631128 1.3716414 1.4906475 1.5726883 1.6233990 1.6273474 1.6352678 1.6823941 1.6950844 1.7770807 1.8891165 1.9180511 1.9638771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1063.684 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.88000 0.26000 3030 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848888 -3.3847474 -3.3802459 -3.3801056 -3.3766931 -3.3756922 -2.0032488 -2.0031816 -2.0031773 -2.0031534 -2.0031432 -2.0030713 -2.0022757 -2.0022426 -2.0021788 -2.0021353 -1.4601184 -0.4018125 -0.3738582 -0.3571475 -0.2927623 -0.1847933 0.2129911 0.2918473 0.3072955 0.3105842 0.3573721 0.3625479 0.3759451 0.4552332 0.4604565 0.4916991 0.5018361 0.5047190 0.5581991 0.6141572 0.6760052 0.7083064 0.7210947 0.8313702 0.8496743 0.9086732 0.9386046 0.9491712 0.9828442 1.0052377 1.0748988 1.1094874 1.1303563 1.1522599 1.1606195 1.1807186 1.1923103 1.2278888 1.2610252 1.2695049 1.3082346 1.3635228 1.3889892 1.4815428 1.5697219 1.6051268 1.6199524 1.6331744 1.6661111 1.6905603 1.7864616 1.8873453 1.9271231 1.9797215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.26000 3031 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849748 -3.3847377 -3.3802533 -3.3800187 -3.3767025 -3.3756840 -2.0032452 -2.0031968 -2.0031835 -2.0031593 -2.0031401 -2.0030844 -2.0022818 -2.0022656 -2.0021860 -2.0021378 -1.4602564 -0.4025729 -0.3698823 -0.3584765 -0.2953143 -0.1840699 0.2107333 0.2927988 0.3068418 0.3113050 0.3560538 0.3646527 0.3780368 0.4559152 0.4595080 0.4928533 0.5037481 0.5087167 0.5539993 0.6189998 0.6722897 0.7079055 0.7254096 0.8264439 0.8530267 0.9072007 0.9304871 0.9514404 0.9732305 1.0086434 1.0800297 1.1038990 1.1441424 1.1481459 1.1639027 1.1791859 1.1935342 1.2232984 1.2598556 1.2657544 1.3071931 1.3620472 1.4103525 1.4712906 1.5675713 1.5884403 1.6090559 1.6351730 1.6565797 1.6863360 1.7961471 1.8845929 1.9352763 1.9906485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 883.664 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.92000 0.26000 3032 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850189 -3.3847328 -3.3802566 -3.3799752 -3.3767068 -3.3756799 -2.0032404 -2.0032043 -2.0031945 -2.0031532 -2.0031495 -2.0030842 -2.0022823 -2.0022636 -2.0021891 -2.0021367 -1.4603259 -0.4029596 -0.3669955 -0.3599847 -0.2966388 -0.1837012 0.2095810 0.2931873 0.3065809 0.3118241 0.3553680 0.3654458 0.3793950 0.4564469 0.4588337 0.4934391 0.5046845 0.5112357 0.5513562 0.6219436 0.6696091 0.7076707 0.7283070 0.8227131 0.8564556 0.9060877 0.9263288 0.9533415 0.9665555 1.0109285 1.0864969 1.0969455 1.1464486 1.1492117 1.1722011 1.1795166 1.1885790 1.2208777 1.2601370 1.2630744 1.3065410 1.3613378 1.4276395 1.4618919 1.5629512 1.5832490 1.6001851 1.6361287 1.6529209 1.6838702 1.8022224 1.8830763 1.9390249 1.9943587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.12000 0.28000 3033 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848628 -3.3831294 -3.3818889 -3.3801714 -3.3765047 -3.3758663 -2.0033156 -2.0032680 -2.0032054 -2.0031593 -2.0031284 -2.0030580 -2.0023148 -2.0022744 -2.0021673 -2.0021232 -1.4572637 -0.4089766 -0.3851815 -0.3634115 -0.2521375 -0.1979377 0.2338990 0.2732542 0.2992397 0.3177984 0.3249186 0.3666890 0.3797366 0.4426034 0.4579044 0.4699725 0.4713670 0.4769389 0.5748413 0.5815407 0.6472802 0.6646278 0.7714177 0.8522140 0.8692739 0.8871310 0.9556561 0.9833097 0.9939949 1.0471045 1.0743315 1.0973804 1.1189481 1.1753383 1.1894093 1.1957607 1.2557830 1.2603820 1.2750439 1.2856871 1.3088703 1.3558539 1.4049067 1.4569440 1.5031613 1.6265384 1.6942413 1.7511341 1.7603082 1.8167489 1.8238013 1.8297762 1.8710096 1.9413727 1.9926134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.14000 0.28000 3034 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848991 -3.3827950 -3.3822289 -3.3801421 -3.3764704 -3.3758975 -2.0033132 -2.0032746 -2.0031947 -2.0031549 -2.0031041 -2.0030426 -2.0023191 -2.0022678 -2.0021702 -2.0021122 -1.4567546 -0.4118455 -0.3825863 -0.3658785 -0.2465869 -0.1995616 0.2294827 0.2712293 0.2960535 0.3205930 0.3283457 0.3650819 0.3830402 0.4384916 0.4540712 0.4669229 0.4688672 0.4746169 0.5723340 0.5804396 0.6391179 0.6592865 0.7755227 0.8510961 0.8759349 0.8871494 0.9510632 0.9800180 0.9905459 1.0498859 1.0887989 1.1095169 1.1327524 1.1783796 1.1970041 1.2057592 1.2507254 1.2719687 1.2789666 1.2872129 1.3170378 1.3632777 1.4147543 1.4405624 1.4817964 1.6303181 1.6998667 1.7413821 1.7776082 1.8205677 1.8323065 1.8475856 1.8764379 1.9377045 1.9911417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.16000 0.28000 3035 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825777 -3.3824533 -3.3801119 -3.3764356 -3.3759302 -2.0033142 -2.0032920 -2.0031959 -2.0031601 -2.0030873 -2.0030260 -2.0023192 -2.0022721 -2.0021718 -2.0021155 -1.4562354 -0.4142546 -0.3800204 -0.3685319 -0.2412509 -0.2010109 0.2243562 0.2647446 0.2983487 0.3235966 0.3321233 0.3632237 0.3861769 0.4338821 0.4497928 0.4641939 0.4658441 0.4732132 0.5693319 0.5787512 0.6324168 0.6523754 0.7779769 0.8531792 0.8684904 0.9022026 0.9390781 0.9750764 0.9948356 1.0584229 1.1013028 1.1252759 1.1481605 1.1809856 1.2006478 1.2147457 1.2438087 1.2800741 1.2847429 1.2914561 1.3252860 1.3725268 1.4247316 1.4254105 1.4633550 1.6339474 1.7049876 1.7233694 1.7908304 1.8186197 1.8464220 1.8669850 1.8817800 1.9360378 1.9887233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.18000 0.28000 3036 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849739 -3.3829294 -3.3821087 -3.3800814 -3.3764000 -3.3759627 -2.0033132 -2.0032976 -2.0031928 -2.0031532 -2.0030481 -2.0029966 -2.0023046 -2.0022704 -2.0021559 -2.0021034 -1.4557144 -0.4161715 -0.3775670 -0.3713164 -0.2361911 -0.2022618 0.2192347 0.2561552 0.3032248 0.3266879 0.3360826 0.3613168 0.3890219 0.4290725 0.4452483 0.4619122 0.4622959 0.4726206 0.5653785 0.5765379 0.6272642 0.6436001 0.7803971 0.8574627 0.8611038 0.9140050 0.9280248 0.9707176 1.0054713 1.0697432 1.1110747 1.1442331 1.1634052 1.1834806 1.2039734 1.2178628 1.2385595 1.2819875 1.2890611 1.3023705 1.3322359 1.3829134 1.4160073 1.4346004 1.4491770 1.6379235 1.6978867 1.7156843 1.7993508 1.8154710 1.8611284 1.8656162 1.8968017 1.9377134 1.9867259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 961.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.20000 0.28000 3037 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3832795 -3.3817673 -3.3800517 -3.3763657 -3.3759946 -2.0033217 -2.0033120 -2.0031894 -2.0031660 -2.0030349 -2.0029903 -2.0023015 -2.0022780 -2.0021626 -2.0020938 -1.4551999 -0.4175833 -0.3754151 -0.3740645 -0.2314499 -0.2033146 0.2145553 0.2471479 0.3086571 0.3296629 0.3399525 0.3597563 0.3914304 0.4243111 0.4406096 0.4584419 0.4602493 0.4725312 0.5602639 0.5738323 0.6232967 0.6331410 0.7841348 0.8536817 0.8635517 0.9054365 0.9377637 0.9682135 1.0197206 1.0822073 1.1195672 1.1625211 1.1764205 1.1869003 1.2061772 1.2139544 1.2358908 1.2820675 1.2908871 1.3117004 1.3381045 1.3886833 1.4179461 1.4409093 1.4460709 1.6416616 1.6783460 1.7210682 1.8005636 1.8155986 1.8492797 1.8734989 1.9045447 1.9491924 1.9858740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 638.023 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.22000 0.28000 3038 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850472 -3.3836213 -3.3814343 -3.3800227 -3.3763317 -3.3760260 -2.0033445 -2.0033176 -2.0031852 -2.0031643 -2.0030200 -2.0029803 -2.0022986 -2.0022835 -2.0021610 -2.0020904 -1.4546999 -0.4184896 -0.3772684 -0.3730830 -0.2270517 -0.2041899 0.2105852 0.2383695 0.3138069 0.3321914 0.3432361 0.3593086 0.3932651 0.4198136 0.4360614 0.4545545 0.4592902 0.4727342 0.5541223 0.5705127 0.6196964 0.6217716 0.7896255 0.8483999 0.8669427 0.8972790 0.9475247 0.9714944 1.0360083 1.0952274 1.1277348 1.1757696 1.1812398 1.1944190 1.2062637 1.2118230 1.2336327 1.2813909 1.2923031 1.3162149 1.3438787 1.3859344 1.4327933 1.4456200 1.4559883 1.6414422 1.6641056 1.7269268 1.7931982 1.8222155 1.8262821 1.8755346 1.9134807 1.9529878 1.9951364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.24000 0.28000 3039 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850824 -3.3839494 -3.3811150 -3.3799951 -3.3762991 -3.3760561 -2.0033503 -2.0033230 -2.0031835 -2.0031631 -2.0030111 -2.0029776 -2.0023129 -2.0022947 -2.0021596 -2.0020911 -1.4542221 -0.4189018 -0.3802356 -0.3712658 -0.2230090 -0.2049231 0.2074788 0.2301092 0.3182791 0.3337956 0.3454247 0.3608585 0.3944343 0.4157566 0.4317724 0.4508080 0.4591322 0.4730910 0.5472658 0.5662635 0.6100618 0.6161139 0.7964211 0.8453548 0.8650234 0.8981313 0.9495814 0.9830789 1.0532742 1.1080686 1.1356947 1.1774284 1.1798430 1.1965399 1.2067431 1.2217809 1.2314712 1.2799403 1.2949272 1.3187986 1.3429279 1.3863139 1.4493306 1.4600183 1.4690169 1.6300657 1.6643528 1.7314780 1.7840441 1.7977426 1.8314951 1.8705013 1.9252110 1.9458213 1.9987644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.26000 0.28000 3040 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842593 -3.3808144 -3.3799689 -3.3762683 -3.3760847 -2.0033603 -2.0033342 -2.0031871 -2.0031644 -2.0029956 -2.0029556 -2.0023133 -2.0022942 -2.0021588 -2.0020784 -1.4537737 -0.4188415 -0.3832288 -0.3696914 -0.2193326 -0.2055490 0.2052967 0.2225307 0.3218289 0.3341273 0.3468250 0.3643834 0.3949384 0.4122709 0.4278802 0.4473714 0.4597851 0.4735013 0.5400005 0.5606077 0.5997571 0.6113841 0.8034982 0.8453136 0.8608616 0.9053542 0.9490790 0.9971197 1.0706579 1.1199038 1.1425214 1.1677901 1.1758475 1.2004565 1.2069925 1.2247486 1.2391639 1.2789967 1.3001482 1.3207527 1.3337427 1.3959263 1.4582763 1.4821886 1.4875940 1.6161953 1.6715011 1.7327105 1.7686963 1.7772956 1.8381790 1.8641233 1.9236669 1.9494169 1.9941738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.28000 3041 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851457 -3.3845450 -3.3805379 -3.3799443 -3.3762398 -3.3761109 -2.0033742 -2.0033387 -2.0031869 -2.0031624 -2.0029567 -2.0029495 -2.0023240 -2.0023087 -2.0021568 -2.0020816 -1.4533615 -0.4183392 -0.3862112 -0.3683773 -0.2160522 -0.2060799 0.2040079 0.2157504 0.3241883 0.3335264 0.3480288 0.3689871 0.3949147 0.4094487 0.4244656 0.4444119 0.4611831 0.4738819 0.5325593 0.5531907 0.5915634 0.6055627 0.8097602 0.8476441 0.8595523 0.9145607 0.9494602 1.0096294 1.0873395 1.1296747 1.1427311 1.1622806 1.1696046 1.2037311 1.2070924 1.2223391 1.2480596 1.2806958 1.3052174 1.3166645 1.3319091 1.4099530 1.4637972 1.4988988 1.5155749 1.6055161 1.6804172 1.7288570 1.7408343 1.7752422 1.8374322 1.8645293 1.9094857 1.9608464 1.9920287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1143.116 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.30000 0.28000 3042 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848032 -3.3802888 -3.3799227 -3.3762145 -3.3761347 -2.0033973 -2.0033433 -2.0031856 -2.0031647 -2.0029556 -2.0029315 -2.0023624 -2.0023193 -2.0021619 -2.0020812 -1.4529915 -0.4174331 -0.3891636 -0.3673149 -0.2132581 -0.2064587 0.2034539 0.2099026 0.3250271 0.3328788 0.3490930 0.3738564 0.3945775 0.4073876 0.4215384 0.4421166 0.4631771 0.4741516 0.5250944 0.5443000 0.5856995 0.5988599 0.8145114 0.8502370 0.8641439 0.9233399 0.9525902 1.0180572 1.1013515 1.1332603 1.1397681 1.1565682 1.1710998 1.2043190 1.2081589 1.2197605 1.2500900 1.2858544 1.2944976 1.3242642 1.3387177 1.4247222 1.4674299 1.5113908 1.5461280 1.5995217 1.6885694 1.7151136 1.7224277 1.7775313 1.8307783 1.8711889 1.8929248 1.9638365 1.9955213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.28000 3043 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850287 -3.3800712 -3.3799040 -3.3761918 -3.3761556 -2.0034012 -2.0033548 -2.0031837 -2.0031712 -2.0029519 -2.0029356 -2.0023684 -2.0023420 -2.0021648 -2.0020786 -1.4526690 -0.4161667 -0.3920711 -0.3664837 -0.2112026 -0.2064567 0.2028600 0.2056483 0.3244607 0.3325992 0.3499397 0.3783604 0.3941586 0.4062266 0.4190630 0.4407149 0.4655472 0.4742412 0.5176963 0.5348547 0.5816728 0.5918239 0.8173528 0.8546179 0.8723538 0.9302830 0.9597031 1.0201574 1.1084805 1.1329872 1.1429529 1.1500623 1.1770456 1.2031525 1.2087483 1.2176770 1.2479680 1.2794811 1.2922394 1.3387665 1.3490812 1.4375282 1.4704368 1.5187262 1.5759478 1.5988639 1.6890278 1.6968694 1.7199212 1.7813383 1.8248820 1.8727191 1.8822449 1.9583415 1.9961492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.28000 3044 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852179 -3.3852175 -3.3798878 -3.3798874 -3.3761729 -3.3761725 -2.0033830 -2.0033564 -2.0031787 -2.0031646 -2.0029325 -2.0029241 -2.0023620 -2.0023498 -2.0021595 -2.0020763 -1.4523988 -0.4145880 -0.3949204 -0.3658571 -0.2102572 -0.2057155 0.1999026 0.2051250 0.3232859 0.3323014 0.3505889 0.3819267 0.3937947 0.4061141 0.4169758 0.4404867 0.4679087 0.4741677 0.5105087 0.5258560 0.5788264 0.5851763 0.8183789 0.8624755 0.8807101 0.9355771 0.9700452 1.0156141 1.1060863 1.1366279 1.1449292 1.1524188 1.1813840 1.2012258 1.2080142 1.2162465 1.2449766 1.2656123 1.2979262 1.3544122 1.3631940 1.4455823 1.4742462 1.5206518 1.5908657 1.6135361 1.6751224 1.6921936 1.7267116 1.7846989 1.8217459 1.8576193 1.8879223 1.9477036 1.9867178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.36000 0.28000 3045 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852334 -3.3798749 -3.3797430 -3.3761864 -3.3761578 -2.0033910 -2.0033489 -2.0031759 -2.0031659 -2.0029240 -2.0029183 -2.0023724 -2.0023696 -2.0021607 -2.0020760 -1.4521846 -0.4127506 -0.3976961 -0.3654069 -0.2101735 -0.2044904 0.1968133 0.2058684 0.3221660 0.3316940 0.3510922 0.3842116 0.3935371 0.4069659 0.4152331 0.4417117 0.4691254 0.4744910 0.5039264 0.5180043 0.5764571 0.5798250 0.8183146 0.8731434 0.8876834 0.9392423 0.9814729 1.0076202 1.0979155 1.1381186 1.1516920 1.1584271 1.1823689 1.1986213 1.2067790 1.2152642 1.2419065 1.2536674 1.3023020 1.3683318 1.3810584 1.4485561 1.4777654 1.5179272 1.5903113 1.6387314 1.6656620 1.6904673 1.7382229 1.7868177 1.8194886 1.8433604 1.8927081 1.9333033 1.9742024 1.9962193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.28000 3046 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854786 -3.3852456 -3.3798656 -3.3796371 -3.3761962 -3.3761472 -2.0033877 -2.0033512 -2.0031784 -2.0031668 -2.0029324 -2.0029271 -2.0023903 -2.0023577 -2.0021680 -2.0020745 -1.4520294 -0.4107181 -0.4003694 -0.3651068 -0.2103640 -0.2033689 0.1945374 0.2066922 0.3213855 0.3308771 0.3514723 0.3853666 0.3933807 0.4082871 0.4138226 0.4444817 0.4676705 0.4760205 0.4988115 0.5116955 0.5735431 0.5770384 0.8178822 0.8839381 0.8944838 0.9388479 0.9917977 1.0012635 1.0881275 1.1390353 1.1561039 1.1673194 1.1816679 1.1959405 1.2065825 1.2142941 1.2371910 1.2459804 1.3052800 1.3799195 1.4006722 1.4488644 1.4774755 1.5122445 1.5878465 1.6518055 1.6666589 1.6950896 1.7522344 1.7876047 1.8140151 1.8326018 1.8948715 1.9201736 1.9631949 1.9850870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 895.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.40000 0.28000 3047 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855449 -3.3852526 -3.3798600 -3.3795731 -3.3762022 -3.3761399 -2.0034074 -2.0033462 -2.0031713 -2.0031621 -2.0029287 -2.0029264 -2.0023940 -2.0023628 -2.0021521 -2.0020703 -1.4519355 -0.4086152 -0.4028441 -0.3649357 -0.2105463 -0.2026297 0.1931620 0.2072961 0.3209801 0.3301641 0.3517150 0.3858263 0.3933022 0.4094750 0.4127758 0.4482377 0.4643491 0.4776275 0.4959724 0.5073198 0.5710787 0.5760217 0.8174993 0.8894688 0.9057358 0.9318605 0.9984957 0.9999057 1.0804459 1.1375052 1.1598754 1.1755493 1.1821522 1.1925175 1.2065999 1.2133247 1.2308909 1.2436776 1.3070369 1.3881206 1.4188144 1.4479387 1.4726562 1.5065376 1.5862270 1.6514993 1.6731828 1.7048354 1.7685717 1.7874451 1.8030475 1.8252256 1.8937797 1.9152437 1.9541072 1.9774341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.42000 0.28000 3048 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855669 -3.3852554 -3.3798581 -3.3795513 -3.3762047 -3.3761377 -2.0034077 -2.0033553 -2.0031724 -2.0031665 -2.0029393 -2.0029197 -2.0023942 -2.0023564 -2.0021521 -2.0020757 -1.4519040 -0.4072364 -0.4043446 -0.3648803 -0.2106163 -0.2023746 0.1927022 0.2075162 0.3208645 0.3298791 0.3517991 0.3859406 0.3932794 0.4100090 0.4123053 0.4505375 0.4621231 0.4782591 0.4952020 0.5056615 0.5701934 0.5757327 0.8173535 0.8907208 0.9181457 0.9210794 0.9994124 1.0017290 1.0775137 1.1363621 1.1613672 1.1799683 1.1823562 1.1902911 1.2064055 1.2129319 1.2281858 1.2431581 1.3075013 1.3911473 1.4281314 1.4464053 1.4690516 1.5040760 1.5857785 1.6508198 1.6752914 1.7096538 1.7852463 1.7876426 1.7877834 1.8220745 1.8923115 1.9157266 1.9497843 1.9747481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1221.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.28000 3049 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847025 -3.3846805 -3.3803176 -3.3802967 -3.3766647 -3.3757189 -2.0032677 -2.0032011 -2.0031887 -2.0031721 -2.0031541 -2.0030707 -2.0023001 -2.0022663 -2.0021862 -2.0021324 -1.4596664 -0.3998707 -0.3826387 -0.3560979 -0.2842072 -0.1876562 0.2207133 0.2866839 0.3086974 0.3103416 0.3526734 0.3613798 0.3726631 0.4535748 0.4629874 0.4879604 0.4945164 0.4970519 0.5676979 0.6027189 0.6773821 0.7024802 0.7218933 0.8297089 0.8574925 0.9126799 0.9442001 0.9652998 0.9857668 1.0134077 1.0704214 1.1036977 1.1103802 1.1581349 1.1663226 1.1759949 1.1902133 1.2398296 1.2665600 1.2762423 1.3095183 1.3605471 1.3638765 1.4928374 1.5755620 1.6273052 1.6394745 1.6494139 1.6993620 1.7003723 1.7725988 1.8834714 1.9074531 1.9469189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.28000 3050 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848395 -3.3846750 -3.3803206 -3.3801580 -3.3766794 -3.3757052 -2.0032602 -2.0031988 -2.0031840 -2.0031625 -2.0031475 -2.0030773 -2.0022814 -2.0022639 -2.0021820 -2.0021385 -1.4598952 -0.4010793 -0.3781218 -0.3568163 -0.2879902 -0.1864724 0.2171513 0.2890003 0.3078574 0.3105954 0.3573383 0.3593613 0.3746521 0.4544429 0.4619383 0.4899113 0.4979310 0.5010765 0.5627503 0.6091268 0.6745788 0.7047218 0.7217345 0.8318940 0.8519970 0.9129408 0.9456564 0.9518606 0.9839821 1.0109281 1.0714398 1.1054624 1.1225071 1.1545561 1.1639132 1.1772625 1.1913266 1.2341371 1.2642446 1.2732891 1.3099856 1.3581743 1.3811865 1.4842569 1.5720625 1.6143229 1.6283797 1.6480332 1.6824678 1.6985018 1.7765690 1.8797209 1.9164381 1.9623002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.28000 3051 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849457 -3.3846636 -3.3803293 -3.3800500 -3.3766902 -3.3756949 -2.0032544 -2.0031988 -2.0031846 -2.0031507 -2.0031433 -2.0030861 -2.0022867 -2.0022626 -2.0021874 -2.0021388 -1.4600615 -0.4019954 -0.3738243 -0.3581920 -0.2908535 -0.1855918 0.2144804 0.2904460 0.3071160 0.3113102 0.3575908 0.3602123 0.3769967 0.4552968 0.4608876 0.4913547 0.5002046 0.5051748 0.5579290 0.6153154 0.6698060 0.7047060 0.7252353 0.8303001 0.8521842 0.9133246 0.9399017 0.9489182 0.9753076 1.0142870 1.0741514 1.1015581 1.1391973 1.1493984 1.1641213 1.1749256 1.1941618 1.2287763 1.2630025 1.2701161 1.3094241 1.3558487 1.4027388 1.4741864 1.5700818 1.5966464 1.6174077 1.6500582 1.6707206 1.6956790 1.7851483 1.8746831 1.9256080 1.9751983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.28000 3052 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850108 -3.3846556 -3.3803345 -3.3799847 -3.3766968 -3.3756888 -2.0032425 -2.0032014 -2.0031943 -2.0031470 -2.0031375 -2.0030841 -2.0022817 -2.0022533 -2.0021846 -2.0021341 -1.4601624 -0.4025617 -0.3702034 -0.3599754 -0.2926407 -0.1850493 0.2128315 0.2911961 0.3066477 0.3119545 0.3566243 0.3614365 0.3788628 0.4560486 0.4600063 0.4922395 0.5015629 0.5083449 0.5542171 0.6202563 0.6651060 0.7046173 0.7285694 0.8264326 0.8562061 0.9135643 0.9325913 0.9509364 0.9671084 1.0177141 1.0795294 1.0952116 1.1466760 1.1505602 1.1673443 1.1745787 1.1915581 1.2251513 1.2635986 1.2674302 1.3088297 1.3544918 1.4237123 1.4640051 1.5649292 1.5886546 1.6060520 1.6508429 1.6659428 1.6929747 1.7930981 1.8715091 1.9296288 1.9875547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.28000 3053 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850334 -3.3846537 -3.3803363 -3.3799633 -3.3766992 -3.3756871 -2.0032432 -2.0032135 -2.0032011 -2.0031572 -2.0031497 -2.0030724 -2.0022869 -2.0022551 -2.0021802 -2.0021432 -1.4601962 -0.4027532 -0.3684992 -0.3610526 -0.2932486 -0.1848661 0.2122744 0.2914208 0.3064848 0.3122028 0.3562832 0.3617904 0.3795633 0.4563922 0.4596150 0.4925363 0.5020127 0.5095724 0.5527743 0.6222630 0.6630749 0.7046203 0.7298725 0.8246964 0.8582990 0.9135643 0.9299663 0.9519526 0.9636840 1.0189799 1.0856006 1.0886342 1.1459663 1.1530445 1.1695942 1.1796509 1.1849247 1.2239177 1.2649695 1.2651473 1.3085020 1.3539695 1.4349753 1.4573713 1.5605639 1.5890997 1.5999068 1.6507697 1.6649165 1.6917519 1.7962015 1.8704473 1.9302539 1.9949372 1.9998550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 973.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.12000 0.30000 3054 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847918 -3.3829722 -3.3820492 -3.3802452 -3.3764790 -3.3758901 -2.0033196 -2.0032709 -2.0032045 -2.0031577 -2.0031165 -2.0030509 -2.0023109 -2.0022774 -2.0021650 -2.0021212 -1.4569662 -0.4127142 -0.3836038 -0.3627707 -0.2479975 -0.1997802 0.2324442 0.2705435 0.2994548 0.3186162 0.3267836 0.3639316 0.3828994 0.4397390 0.4563214 0.4671423 0.4702171 0.4745587 0.5724800 0.5843355 0.6441912 0.6612803 0.7706697 0.8529286 0.8760623 0.8831968 0.9506973 0.9843315 0.9971521 1.0468856 1.0803345 1.0980152 1.1292592 1.1763836 1.1943753 1.2000287 1.2512375 1.2713894 1.2766762 1.2865108 1.3125156 1.3579334 1.4151126 1.4508535 1.4905447 1.6222274 1.6982306 1.7436156 1.7599154 1.8251713 1.8274945 1.8457215 1.8797173 1.9435244 1.9906841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.14000 0.30000 3055 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848287 -3.3826335 -3.3823939 -3.3802149 -3.3764442 -3.3759220 -2.0033176 -2.0032779 -2.0031956 -2.0031537 -2.0030936 -2.0030160 -2.0023106 -2.0022709 -2.0021599 -2.0021094 -1.4564695 -0.4153046 -0.3810478 -0.3652107 -0.2427620 -0.2012802 0.2275514 0.2665342 0.2993019 0.3213240 0.3303493 0.3623156 0.3861632 0.4353414 0.4523292 0.4642727 0.4677709 0.4726405 0.5699907 0.5828931 0.6362424 0.6556336 0.7730168 0.8535361 0.8741870 0.8939383 0.9454395 0.9817236 0.9932983 1.0518587 1.0899123 1.1132843 1.1443925 1.1790613 1.1991187 1.2106235 1.2442838 1.2773484 1.2845874 1.2891691 1.3214231 1.3666538 1.4264296 1.4359222 1.4707305 1.6250057 1.7040880 1.7298185 1.7771860 1.8261467 1.8341642 1.8659638 1.8835607 1.9357845 1.9894064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.16000 0.30000 3056 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848660 -3.3827450 -3.3822895 -3.3801847 -3.3764098 -3.3759550 -2.0033183 -2.0033031 -2.0032002 -2.0031617 -2.0030560 -2.0030080 -2.0023056 -2.0022702 -2.0021719 -2.0021081 -1.4559673 -0.4173976 -0.3785723 -0.3678495 -0.2377630 -0.2025955 0.2224651 0.2595117 0.3027170 0.3242182 0.3341506 0.3605780 0.3891755 0.4305905 0.4480265 0.4618227 0.4646662 0.4716844 0.5667602 0.5807766 0.6298970 0.6481996 0.7748318 0.8568169 0.8665109 0.9103031 0.9340435 0.9818920 0.9940646 1.0616411 1.0984101 1.1320376 1.1590873 1.1810801 1.2025615 1.2167347 1.2371464 1.2790835 1.2878041 1.2987348 1.3298016 1.3770753 1.4235842 1.4386349 1.4550719 1.6281205 1.7084073 1.7126528 1.7889427 1.8233367 1.8444541 1.8729239 1.8915655 1.9324494 1.9878499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.18000 0.30000 3057 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849033 -3.3830962 -3.3819458 -3.3801549 -3.3763749 -3.3759875 -2.0033263 -2.0033106 -2.0032000 -2.0031721 -2.0030441 -2.0029969 -2.0023190 -2.0022752 -2.0021724 -2.0021041 -1.4554675 -0.4189727 -0.3762512 -0.3706346 -0.2330463 -0.2037188 0.2176915 0.2512928 0.3075011 0.3271461 0.3379713 0.3590082 0.3917903 0.4257822 0.4435449 0.4599501 0.4611469 0.4714036 0.5623835 0.5780466 0.6250900 0.6389671 0.7776681 0.8584153 0.8627071 0.9126032 0.9343642 0.9799402 1.0038176 1.0731870 1.1067266 1.1519215 1.1722598 1.1825105 1.2051416 1.2152528 1.2330429 1.2801992 1.2882823 1.3079266 1.3368778 1.3862863 1.4211086 1.4428570 1.4523652 1.6320510 1.6902770 1.7160325 1.7956165 1.8191184 1.8529725 1.8576805 1.9024762 1.9429452 1.9850767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.20000 0.30000 3058 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849402 -3.3834431 -3.3816079 -3.3801254 -3.3763406 -3.3760194 -2.0033408 -2.0033307 -2.0031986 -2.0031709 -2.0030313 -2.0029911 -2.0023069 -2.0022882 -2.0021669 -2.0021031 -1.4549781 -0.4200234 -0.3743227 -0.3733420 -0.2286359 -0.2046676 0.2135362 0.2428966 0.3124181 0.3298236 0.3414552 0.3581515 0.3938505 0.4211585 0.4390383 0.4574800 0.4588055 0.4715079 0.5568206 0.5746451 0.6212453 0.6285014 0.7823460 0.8523904 0.8673232 0.9019653 0.9483910 0.9787807 1.0185869 1.0851166 1.1154285 1.1697639 1.1801992 1.1866664 1.2045736 1.2110413 1.2308209 1.2806509 1.2882269 1.3128933 1.3437905 1.3869516 1.4316867 1.4445774 1.4626345 1.6363382 1.6706552 1.7212323 1.7940884 1.8194326 1.8295340 1.8618744 1.9095528 1.9536464 1.9889802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.22000 0.30000 3059 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3837784 -3.3812807 -3.3800968 -3.3763072 -3.3760499 -2.0033464 -2.0033263 -2.0031911 -2.0031674 -2.0030171 -2.0029804 -2.0022981 -2.0022886 -2.0021595 -2.0020925 -1.4545066 -0.4205549 -0.3766239 -0.3721398 -0.2245395 -0.2054788 0.2101808 0.2347923 0.3169074 0.3318091 0.3440977 0.3588281 0.3952389 0.4169331 0.4346748 0.4538930 0.4584780 0.4718232 0.5503384 0.5703608 0.6162523 0.6190463 0.7888260 0.8475271 0.8684458 0.8976022 0.9572915 0.9837087 1.0357379 1.0967781 1.1247113 1.1777866 1.1780833 1.1964372 1.2022401 1.2140897 1.2277925 1.2807873 1.2885113 1.3155543 1.3473157 1.3836282 1.4514505 1.4555064 1.4738736 1.6367310 1.6578584 1.7253059 1.7843366 1.8013586 1.8263920 1.8616142 1.9180895 1.9518074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.24000 0.30000 3060 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850093 -3.3840977 -3.3809701 -3.3800695 -3.3762755 -3.3760794 -2.0033521 -2.0033313 -2.0031886 -2.0031674 -2.0029972 -2.0029670 -2.0023001 -2.0022886 -2.0021589 -2.0020843 -1.4540602 -0.4205835 -0.3796579 -0.3705192 -0.2207545 -0.2061993 0.2077105 0.2272268 0.3207001 0.3326379 0.3458174 0.3614292 0.3959025 0.4132634 0.4306057 0.4505333 0.4590053 0.4722286 0.5432873 0.5648573 0.6067008 0.6143340 0.7964311 0.8449599 0.8644789 0.9024323 0.9585759 0.9956299 1.0539586 1.1075535 1.1341425 1.1687425 1.1749474 1.2000691 1.2067789 1.2241250 1.2254772 1.2800779 1.2913950 1.3181215 1.3406449 1.3887176 1.4655036 1.4779146 1.4875036 1.6256423 1.6606549 1.7268377 1.7660760 1.7808471 1.8327340 1.8583505 1.9220757 1.9525953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.30000 3061 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850412 -3.3843960 -3.3806805 -3.3800438 -3.3762454 -3.3761070 -2.0033702 -2.0033405 -2.0031888 -2.0031628 -2.0029607 -2.0029534 -2.0023078 -2.0023006 -2.0021525 -2.0020710 -1.4536456 -0.4201349 -0.3827368 -0.3691508 -0.2172804 -0.2068719 0.2061240 0.2203545 0.3235890 0.3323236 0.3471162 0.3653571 0.3959229 0.4102686 0.4269469 0.4475532 0.4603256 0.4726405 0.5359738 0.5578688 0.5981250 0.6092882 0.8041447 0.8453268 0.8602461 0.9119284 0.9575140 1.0083134 1.0724418 1.1171244 1.1405529 1.1584299 1.1680123 1.2037564 1.2079507 1.2217284 1.2381630 1.2800373 1.2973016 1.3194416 1.3296920 1.4010116 1.4741099 1.4978249 1.5103463 1.6131019 1.6701040 1.7234736 1.7402182 1.7728410 1.8330259 1.8597779 1.9146572 1.9633274 1.9945269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.28000 0.30000 3062 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850702 -3.3846677 -3.3804175 -3.3800203 -3.3762183 -3.3761322 -2.0033820 -2.0033446 -2.0031867 -2.0031617 -2.0029542 -2.0029339 -2.0023292 -2.0023143 -2.0021563 -2.0020769 -1.4532689 -0.4192439 -0.3858297 -0.3680373 -0.2141343 -0.2075163 0.2053248 0.2143002 0.3252133 0.3316430 0.3481942 0.3697895 0.3955149 0.4080166 0.4237518 0.4451059 0.4622777 0.4729632 0.5286295 0.5495699 0.5915314 0.6032373 0.8109563 0.8478665 0.8595623 0.9229686 0.9569316 1.0176621 1.0901157 1.1252882 1.1356294 1.1537102 1.1651019 1.2057367 1.2079995 1.2201067 1.2455455 1.2825144 1.3020944 1.3130345 1.3308612 1.4158331 1.4786951 1.5113122 1.5397586 1.6042662 1.6814066 1.7121622 1.7187738 1.7714618 1.8274959 1.8673746 1.9015034 1.9723994 1.9891552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.30000 0.30000 3063 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850961 -3.3849105 -3.3801838 -3.3799995 -3.3761941 -3.3761546 -2.0033886 -2.0033445 -2.0031876 -2.0031619 -2.0029544 -2.0029328 -2.0023531 -2.0023354 -2.0021639 -2.0020736 -1.4529355 -0.4179515 -0.3889175 -0.3671612 -0.2113979 -0.2080798 0.2050074 0.2092980 0.3251750 0.3315324 0.3489723 0.3741054 0.3949287 0.4065899 0.4210169 0.4433706 0.4646041 0.4731570 0.5214177 0.5406568 0.5867006 0.5964846 0.8161382 0.8509604 0.8645079 0.9334189 0.9586619 1.0209134 1.1048190 1.1275028 1.1331615 1.1459612 1.1711669 1.2052973 1.2088079 1.2186139 1.2465927 1.2869802 1.2908385 1.3225695 1.3385503 1.4306607 1.4801720 1.5195905 1.5690019 1.6006276 1.6902131 1.6947663 1.7094915 1.7738645 1.8218546 1.8762472 1.8861017 1.9666595 1.9915342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.30000 3064 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851182 -3.3851177 -3.3799825 -3.3799818 -3.3761735 -3.3761731 -2.0033805 -2.0033527 -2.0031785 -2.0031623 -2.0029413 -2.0029275 -2.0023515 -2.0023399 -2.0021611 -2.0020741 -1.4526502 -0.4163053 -0.3919827 -0.3664960 -0.2097006 -0.2079512 0.2035172 0.2068544 0.3240700 0.3318051 0.3494515 0.3778081 0.3943693 0.4060811 0.4186949 0.4425518 0.4668806 0.4732767 0.5145245 0.5319847 0.5830515 0.5897451 0.8191913 0.8562509 0.8728080 0.9405667 0.9648643 1.0169364 1.1084842 1.1295559 1.1393036 1.1425665 1.1769941 1.2034163 1.2089378 1.2173405 1.2444286 1.2752995 1.2940080 1.3376512 1.3499212 1.4430982 1.4795529 1.5220459 1.5864115 1.6095657 1.6780207 1.6933685 1.7146521 1.7777424 1.8183967 1.8701861 1.8845010 1.9538241 1.9883214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.34000 0.30000 3065 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851359 -3.3799674 -3.3798187 -3.3761889 -3.3761565 -2.0033880 -2.0033556 -2.0031819 -2.0031626 -2.0029371 -2.0029199 -2.0023715 -2.0023508 -2.0021632 -2.0020739 -1.4524171 -0.4143597 -0.3950064 -0.3660118 -0.2098482 -0.2063387 0.2004441 0.2071724 0.3228195 0.3318500 0.3497270 0.3805182 0.3939234 0.4065146 0.4167099 0.4428684 0.4681356 0.4738190 0.5082640 0.5242078 0.5796931 0.5841792 0.8203188 0.8648868 0.8816077 0.9436226 0.9749671 1.0078853 1.1008917 1.1365936 1.1430519 1.1497481 1.1802728 1.2006491 1.2075100 1.2156564 1.2416148 1.2623713 1.2988988 1.3532526 1.3649169 1.4505665 1.4779507 1.5193769 1.5849318 1.6330416 1.6694780 1.6927383 1.7287305 1.7815612 1.8169521 1.8553868 1.8896923 1.9383907 1.9785854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 903.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.36000 0.30000 3066 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854195 -3.3851500 -3.3799568 -3.3796925 -3.3762007 -3.3761439 -2.0033899 -2.0033571 -2.0031823 -2.0031668 -2.0029355 -2.0029309 -2.0023755 -2.0023649 -2.0021657 -2.0020786 -1.4522394 -0.4121786 -0.3979589 -0.3656790 -0.2102946 -0.2047936 0.1978929 0.2079227 0.3218442 0.3315389 0.3499018 0.3821696 0.3936146 0.4076686 0.4150021 0.4444542 0.4672833 0.4753171 0.5032304 0.5177145 0.5757143 0.5810682 0.8203890 0.8756322 0.8898402 0.9430699 0.9853903 0.9983390 1.0917648 1.1398780 1.1477654 1.1605945 1.1808807 1.1979094 1.2062636 1.2140542 1.2389320 1.2515731 1.3024764 1.3675494 1.3832889 1.4520856 1.4748191 1.5134636 1.5802172 1.6510558 1.6668508 1.6994227 1.7452020 1.7841892 1.8154510 1.8433860 1.8902498 1.9240080 1.9661810 1.9912834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.30000 3067 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855074 -3.3851590 -3.3799493 -3.3796071 -3.3762082 -3.3761349 -2.0033827 -2.0033416 -2.0031671 -2.0031626 -2.0029402 -2.0029246 -2.0023913 -2.0023566 -2.0021697 -2.0020716 -1.4521196 -0.4098613 -0.4007714 -0.3654724 -0.2106534 -0.2037026 0.1961652 0.2085924 0.3212502 0.3310644 0.3500227 0.3829917 0.3934262 0.4091152 0.4135230 0.4471313 0.4647470 0.4769611 0.5000661 0.5127992 0.5722400 0.5796258 0.8201297 0.8850836 0.8990096 0.9373375 0.9921493 0.9937828 1.0848361 1.1394486 1.1518375 1.1703956 1.1823329 1.1950604 1.2057523 1.2130590 1.2351303 1.2448419 1.3048838 1.3795575 1.4026117 1.4497831 1.4679182 1.5070925 1.5769425 1.6550289 1.6726678 1.7110169 1.7633270 1.7850412 1.8104552 1.8356331 1.8860269 1.9153401 1.9537076 1.9812298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.30000 3068 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855517 -3.3851640 -3.3799455 -3.3795640 -3.3762125 -3.3761298 -2.0033941 -2.0033382 -2.0031646 -2.0031627 -2.0029464 -2.0029327 -2.0023892 -2.0023531 -2.0021551 -2.0020720 -1.4520592 -0.4077512 -0.4031229 -0.3653738 -0.2108478 -0.2031429 0.1952981 0.2089757 0.3209911 0.3307175 0.3500885 0.3833081 0.3933395 0.4104420 0.4122743 0.4498125 0.4620183 0.4779264 0.4988071 0.5099727 0.5703458 0.5790059 0.8199252 0.8895238 0.9110912 0.9266536 0.9913310 0.9970809 1.0814442 1.1376982 1.1537065 1.1769031 1.1852303 1.1921601 1.2052084 1.2120583 1.2310180 1.2427439 1.3060426 1.3871242 1.4181643 1.4469658 1.4589027 1.5030795 1.5756628 1.6545071 1.6777036 1.7196781 1.7807728 1.7856305 1.7996724 1.8316599 1.8814765 1.9131866 1.9447883 1.9762728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.30000 3069 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846265 -3.3845992 -3.3804020 -3.3803754 -3.3766471 -3.3757354 -2.0032773 -2.0032120 -2.0031915 -2.0031753 -2.0031531 -2.0030700 -2.0023023 -2.0022701 -2.0021866 -2.0021322 -1.4593972 -0.3990501 -0.3869119 -0.3557066 -0.2791900 -0.1895490 0.2253028 0.2828957 0.3099577 0.3104979 0.3467396 0.3637266 0.3710423 0.4524423 0.4644422 0.4856535 0.4907396 0.4933615 0.5727517 0.5967300 0.6758030 0.6982525 0.7258007 0.8260019 0.8637555 0.9124544 0.9412909 0.9815095 0.9817009 1.0207354 1.0700064 1.0975211 1.1100609 1.1563738 1.1707990 1.1720167 1.1952138 1.2454032 1.2697703 1.2778436 1.3085349 1.3568823 1.3613775 1.4936691 1.5783581 1.6271295 1.6512072 1.6608416 1.6990903 1.7175910 1.7779663 1.8782398 1.9006534 1.9320894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.30000 3070 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847807 -3.3845941 -3.3804032 -3.3802197 -3.3766636 -3.3757200 -2.0032694 -2.0032015 -2.0031992 -2.0031737 -2.0031503 -2.0030681 -2.0023004 -2.0022771 -2.0021894 -2.0021414 -1.4596471 -0.4002411 -0.3824707 -0.3564480 -0.2830909 -0.1882466 0.2215578 0.2856364 0.3087626 0.3107462 0.3517804 0.3614492 0.3731473 0.4534689 0.4634551 0.4878704 0.4940419 0.4974021 0.5675417 0.6033549 0.6736612 0.7008714 0.7237360 0.8292197 0.8571067 0.9145483 0.9428896 0.9662080 0.9834021 1.0163658 1.0701262 1.1027684 1.1162995 1.1559029 1.1675904 1.1749483 1.1913602 1.2403706 1.2673135 1.2760732 1.3104530 1.3551517 1.3742647 1.4860026 1.5744084 1.6197943 1.6379062 1.6622101 1.6949108 1.7060715 1.7743266 1.8733140 1.9083439 1.9457887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.30000 3071 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849077 -3.3845807 -3.3804142 -3.3800909 -3.3766762 -3.3757079 -2.0032574 -2.0031994 -2.0031793 -2.0031570 -2.0031436 -2.0030737 -2.0022784 -2.0022587 -2.0021792 -2.0021342 -1.4598384 -0.4012667 -0.3780004 -0.3578520 -0.2861883 -0.1872217 0.2185643 0.2875388 0.3077793 0.3114018 0.3549501 0.3596361 0.3756742 0.4544959 0.4623621 0.4895980 0.4965229 0.5014834 0.5622007 0.6102986 0.6687804 0.7011886 0.7258227 0.8312028 0.8535824 0.9170523 0.9449320 0.9533058 0.9772953 1.0180303 1.0704855 1.1016254 1.1319869 1.1512891 1.1666394 1.1719619 1.1943721 1.2345232 1.2662346 1.2738348 1.3107634 1.3517886 1.3951533 1.4762497 1.5723182 1.6042015 1.6265812 1.6653909 1.6829265 1.7048439 1.7781224 1.8662098 1.9181504 1.9577791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.30000 3072 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849935 -3.3845713 -3.3804217 -3.3800043 -3.3766851 -3.3756998 -2.0032461 -2.0032069 -2.0031895 -2.0031586 -2.0031428 -2.0030871 -2.0022830 -2.0022571 -2.0021874 -2.0021261 -1.4599678 -0.4019915 -0.3739144 -0.3597735 -0.2883392 -0.1865147 0.2164900 0.2886851 0.3071159 0.3120738 0.3566458 0.3583667 0.3779354 0.4554636 0.4613289 0.4907799 0.4982226 0.5049606 0.5575940 0.6168396 0.6626123 0.7012877 0.7289105 0.8290260 0.8561864 0.9197010 0.9405526 0.9492634 0.9685508 1.0219007 1.0738384 1.0964812 1.1471268 1.1478270 1.1669445 1.1692942 1.1939623 1.2297389 1.2659608 1.2716289 1.3102832 1.3495163 1.4171824 1.4662853 1.5673413 1.5937314 1.6146865 1.6644618 1.6782666 1.7028311 1.7855232 1.8614691 1.9219588 1.9706534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.30000 3073 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850368 -3.3845665 -3.3804252 -3.3799605 -3.3766895 -3.3756956 -2.0032399 -2.0032089 -2.0031988 -2.0031557 -2.0031385 -2.0030724 -2.0022832 -2.0022576 -2.0021757 -2.0021397 -1.4600330 -0.4023638 -0.3709938 -0.3615771 -0.2894407 -0.1861541 0.2154316 0.2892089 0.3067850 0.3124894 0.3573246 0.3577524 0.3792504 0.4561430 0.4606179 0.4913829 0.4990996 0.5070533 0.5548327 0.6213328 0.6579812 0.7014554 0.7309309 0.8264171 0.8599005 0.9217226 0.9345680 0.9501277 0.9626492 1.0243451 1.0803208 1.0887757 1.1464414 1.1557948 1.1645653 1.1757451 1.1877956 1.2274582 1.2666692 1.2698158 1.3100018 1.3484332 1.4355800 1.4567590 1.5596911 1.5943937 1.6040005 1.6625986 1.6784000 1.7009769 1.7909251 1.8593415 1.9215236 1.9844812 1.9970776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.12000 0.32000 3074 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847118 -3.3828135 -3.3822116 -3.3803276 -3.3764525 -3.3759152 -2.0033270 -2.0032799 -2.0031996 -2.0031565 -2.0031065 -2.0030393 -2.0023162 -2.0022825 -2.0021633 -2.0021174 -1.4566801 -0.4162425 -0.3820113 -0.3621437 -0.2441120 -0.2015065 0.2305026 0.2666702 0.3016728 0.3194133 0.3287713 0.3611164 0.3861766 0.4368492 0.4546237 0.4642976 0.4691889 0.4721236 0.5704009 0.5875606 0.6403578 0.6585099 0.7685788 0.8528577 0.8798856 0.8863360 0.9440019 0.9814627 1.0043879 1.0474115 1.0816342 1.1029123 1.1417844 1.1747671 1.1983564 1.2055968 1.2444655 1.2734390 1.2851643 1.2874769 1.3181895 1.3597415 1.4278253 1.4463895 1.4775335 1.6167562 1.6997005 1.7347875 1.7597583 1.8249396 1.8356956 1.8637744 1.8906055 1.9387751 1.9906424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.14000 0.32000 3075 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847488 -3.3825595 -3.3824708 -3.3802973 -3.3764176 -3.3759474 -2.0033278 -2.0032888 -2.0031935 -2.0031510 -2.0030854 -2.0030078 -2.0023075 -2.0022856 -2.0021677 -2.0021112 -1.4562003 -0.4185180 -0.3795371 -0.3645667 -0.2392303 -0.2028619 0.2255214 0.2615260 0.3033748 0.3220720 0.3323559 0.3595613 0.3893520 0.4322341 0.4506231 0.4616739 0.4667127 0.4705917 0.5679420 0.5855907 0.6329004 0.6523123 0.7698711 0.8555365 0.8722933 0.9036969 0.9387185 0.9793542 1.0010212 1.0544726 1.0879793 1.1202205 1.1560967 1.1772803 1.2021233 1.2144719 1.2366722 1.2752617 1.2875785 1.2961494 1.3277496 1.3702833 1.4303916 1.4435181 1.4609705 1.6190627 1.7013144 1.7248069 1.7747154 1.8247961 1.8382125 1.8812207 1.8882794 1.9308174 1.9899049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.16000 0.32000 3076 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847861 -3.3829111 -3.3821266 -3.3802665 -3.3763827 -3.3759801 -2.0033225 -2.0033030 -2.0031974 -2.0031517 -2.0030425 -2.0029988 -2.0023049 -2.0022729 -2.0021614 -2.0021026 -1.4557194 -0.4202663 -0.3771887 -0.3672026 -0.2345982 -0.2040299 0.2207231 0.2544818 0.3071607 0.3248846 0.3360485 0.3580551 0.3921740 0.4274137 0.4463850 0.4596019 0.4635386 0.4700624 0.5644295 0.5829110 0.6270801 0.6443072 0.7717513 0.8598525 0.8651362 0.9167711 0.9315140 0.9844599 0.9989465 1.0647602 1.0955239 1.1396242 1.1689711 1.1789215 1.2049172 1.2165059 1.2307097 1.2761107 1.2880132 1.3047364 1.3359973 1.3815628 1.4257564 1.4451307 1.4589204 1.6224498 1.6940049 1.7191454 1.7857393 1.8205791 1.8431383 1.8632678 1.9011778 1.9390327 1.9861633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.18000 0.32000 3077 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848232 -3.3832606 -3.3817849 -3.3802368 -3.3763479 -3.3760130 -2.0033338 -2.0033231 -2.0031994 -2.0031691 -2.0030369 -2.0029958 -2.0023040 -2.0022836 -2.0021676 -2.0021045 -1.4552448 -0.4214750 -0.3750314 -0.3700027 -0.2302440 -0.2050205 0.2164554 0.2467394 0.3115749 0.3276357 0.3395687 0.3570033 0.3944783 0.4226789 0.4420202 0.4582157 0.4601369 0.4700569 0.5596080 0.5795089 0.6226809 0.6348077 0.7753558 0.8573343 0.8662466 0.9086324 0.9434341 0.9889057 1.0046888 1.0754994 1.1043985 1.1592429 1.1787011 1.1798111 1.2054968 1.2119604 1.2283904 1.2766948 1.2875409 1.3098645 1.3432525 1.3869616 1.4313604 1.4437076 1.4697853 1.6272106 1.6779115 1.7200062 1.7899160 1.8154900 1.8362401 1.8491435 1.9085304 1.9544009 1.9846009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.20000 0.32000 3078 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3836026 -3.3814517 -3.3802079 -3.3763143 -3.3760446 -2.0033439 -2.0033343 -2.0031991 -2.0031700 -2.0030260 -2.0029918 -2.0023168 -2.0022908 -2.0021696 -2.0021009 -1.4547840 -0.4221434 -0.3733904 -0.3726498 -0.2261756 -0.2058667 0.2129250 0.2389760 0.3158416 0.3299267 0.3425043 0.3570641 0.3961110 0.4182636 0.4376759 0.4566136 0.4578067 0.4703312 0.5536340 0.5752297 0.6188572 0.6248068 0.7809873 0.8513673 0.8703687 0.8994297 0.9576118 0.9902619 1.0196598 1.0856358 1.1146093 1.1741655 1.1768488 1.1891275 1.2002892 1.2121010 1.2256857 1.2775442 1.2861847 1.3125123 1.3494164 1.3831451 1.4489021 1.4526527 1.4809243 1.6326988 1.6608333 1.7218319 1.7813136 1.8071239 1.8200179 1.8522954 1.9130606 1.9589382 1.9976283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.22000 0.32000 3079 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848940 -3.3839304 -3.3811320 -3.3801796 -3.3762818 -3.3760748 -2.0033485 -2.0033389 -2.0031963 -2.0031667 -2.0030069 -2.0029724 -2.0022987 -2.0022895 -2.0021622 -2.0020936 -1.4543440 -0.4222822 -0.3760640 -0.3713422 -0.2223870 -0.2066158 0.2102393 0.2315548 0.3196164 0.3312342 0.3445822 0.3588281 0.3969838 0.4143739 0.4335125 0.4534268 0.4581402 0.4707405 0.5468809 0.5698184 0.6128924 0.6172374 0.7882924 0.8468407 0.8690810 0.8993122 0.9654227 0.9962515 1.0380212 1.0950572 1.1256310 1.1693445 1.1746103 1.1998368 1.2015627 1.2160577 1.2227199 1.2789079 1.2857633 1.3147763 1.3484266 1.3823475 1.4667866 1.4731349 1.4921108 1.6322638 1.6527546 1.7218786 1.7623372 1.7867819 1.8247085 1.8527753 1.9164159 1.9601043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.300 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.24000 0.32000 3080 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849262 -3.3842392 -3.3808313 -3.3801528 -3.3762511 -3.3761031 -2.0033627 -2.0033330 -2.0031915 -2.0031663 -2.0029753 -2.0029666 -2.0022998 -2.0022896 -2.0021573 -2.0020802 -1.4539315 -0.4219124 -0.3791835 -0.3699338 -0.2188710 -0.2073164 0.2084204 0.2246914 0.3227460 0.3312842 0.3460930 0.3620687 0.3971214 0.4111585 0.4296682 0.4505003 0.4593709 0.4711813 0.5397307 0.5630738 0.6046196 0.6125128 0.7965181 0.8446712 0.8640643 0.9072008 0.9666613 1.0068028 1.0576029 1.1036895 1.1359758 1.1577618 1.1670376 1.2034504 1.2078196 1.2188599 1.2279096 1.2795710 1.2884054 1.3175540 1.3373402 1.3915694 1.4805659 1.4960558 1.5078782 1.6206010 1.6603741 1.7172266 1.7393239 1.7736902 1.8264164 1.8554705 1.9148565 1.9665289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 631.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.26000 0.32000 3081 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3845253 -3.3805547 -3.3801284 -3.3762228 -3.3761296 -2.0033793 -2.0033376 -2.0031908 -2.0031693 -2.0029584 -2.0029486 -2.0023106 -2.0023022 -2.0021567 -2.0020801 -1.4535525 -0.4210647 -0.3823682 -0.3687785 -0.2156302 -0.2080045 0.2074060 0.2185338 0.3250249 0.3305035 0.3473138 0.3660328 0.3966907 0.4086967 0.4262332 0.4479959 0.4612875 0.4715751 0.5324962 0.5551295 0.5975652 0.6072461 0.8047398 0.8453697 0.8601224 0.9184465 0.9655341 1.0163976 1.0773386 1.1114072 1.1383190 1.1495326 1.1606373 1.2059972 1.2085686 1.2181956 1.2384330 1.2806137 1.2947145 1.3174369 1.3266732 1.4053659 1.4890193 1.5104068 1.5342344 1.6096550 1.6727582 1.7050253 1.7196009 1.7678306 1.8231391 1.8628186 1.9070847 1.9771646 1.9907078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.28000 0.32000 3082 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849840 -3.3847830 -3.3803046 -3.3801060 -3.3761969 -3.3761530 -2.0033711 -2.0033448 -2.0031868 -2.0031654 -2.0029539 -2.0029235 -2.0023140 -2.0023055 -2.0021559 -2.0020637 -1.4532126 -0.4197769 -0.3855907 -0.3678658 -0.2126937 -0.2086821 0.2070183 0.2132361 0.3258123 0.3300771 0.3481802 0.3700849 0.3959666 0.4070398 0.4232467 0.4460625 0.4636137 0.4718898 0.5254247 0.5465620 0.5920626 0.6011164 0.8120575 0.8481756 0.8599052 0.9309269 0.9643602 1.0209958 1.0959015 1.1171797 1.1306984 1.1439127 1.1644993 1.2071389 1.2087909 1.2180724 1.2437764 1.2837159 1.2990507 1.3101428 1.3305537 1.4203897 1.4919749 1.5197943 1.5622153 1.6034072 1.6847712 1.6917917 1.7048081 1.7675263 1.8187526 1.8720158 1.8952325 1.9757551 1.9869229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.30000 0.32000 3083 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850084 -3.3850080 -3.3800876 -3.3800869 -3.3761748 -3.3761740 -2.0033854 -2.0033486 -2.0031865 -2.0031691 -2.0029462 -2.0029274 -2.0023540 -2.0023500 -2.0021618 -2.0020797 -1.4529166 -0.4180955 -0.3888303 -0.3671708 -0.2102952 -0.2091423 0.2065456 0.2093963 0.3248989 0.3306606 0.3486241 0.3737516 0.3952041 0.4062128 0.4206805 0.4448466 0.4658600 0.4722144 0.5187208 0.5381282 0.5876475 0.5946509 0.8176597 0.8519590 0.8648168 0.9427039 0.9647296 1.0183935 1.1073457 1.1190308 1.1312441 1.1397077 1.1712346 1.2054025 1.2091413 1.2176943 1.2436574 1.2838546 1.2912683 1.3209768 1.3388008 1.4344134 1.4907559 1.5231611 1.5807438 1.6074942 1.6779909 1.6929020 1.7043432 1.7702337 1.8156238 1.8790015 1.8828647 1.9599425 1.9872384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.32000 3084 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850282 -3.3800707 -3.3799038 -3.3761914 -3.3761557 -2.0033813 -2.0033512 -2.0031812 -2.0031671 -2.0029511 -2.0029250 -2.0023527 -2.0023440 -2.0021655 -2.0020776 -1.4526686 -0.4160737 -0.3920637 -0.3666618 -0.2102511 -0.2075852 0.2040334 0.2087969 0.3235321 0.3313234 0.3487255 0.3766868 0.3945546 0.4062603 0.4184765 0.4445222 0.4671436 0.4730141 0.5126862 0.5304726 0.5834016 0.5890582 0.8209420 0.8581515 0.8728989 0.9499220 0.9694380 1.0096048 1.1015021 1.1270038 1.1397926 1.1424349 1.1762340 1.2029041 1.2084679 1.2167768 1.2411600 1.2714496 1.2952934 1.3364296 1.3508268 1.4450206 1.4864847 1.5212220 1.5795641 1.6272420 1.6718711 1.6919371 1.7203053 1.7745594 1.8144035 1.8666090 1.8874214 1.9430109 1.9792871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.32000 3085 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853486 -3.3850439 -3.3800577 -3.3797589 -3.3762050 -3.3761407 -2.0033868 -2.0033518 -2.0031818 -2.0031633 -2.0029461 -2.0029335 -2.0023746 -2.0023478 -2.0021686 -2.0020776 -1.4524722 -0.4137748 -0.3952610 -0.3663068 -0.2108103 -0.2057738 0.2012999 0.2094093 0.3223618 0.3316390 0.3486357 0.3787073 0.3940626 0.4070972 0.4165492 0.4452068 0.4666789 0.4746063 0.5077511 0.5239742 0.5785519 0.5855589 0.8222218 0.8673382 0.8818092 0.9504709 0.9781635 0.9986244 1.0930478 1.1322908 1.1461425 1.1538176 1.1787887 1.1997575 1.2070061 1.2146308 1.2386432 1.2596694 1.2995626 1.3521253 1.3666163 1.4498312 1.4797294 1.5159167 1.5729564 1.6462181 1.6676994 1.7018764 1.7377893 1.7790837 1.8143804 1.8540408 1.8881233 1.9283049 1.9673926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.32000 3086 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3850555 -3.3800481 -3.3796529 -3.3762146 -3.3761298 -2.0033821 -2.0033486 -2.0031768 -2.0031602 -2.0029534 -2.0029287 -2.0023905 -2.0023370 -2.0021724 -2.0020700 -1.4523299 -0.4112867 -0.3983650 -0.3660766 -0.2112790 -0.2044083 0.1992779 0.2100959 0.3215598 0.3316354 0.3484999 0.3798891 0.3937276 0.4084662 0.4148172 0.4468789 0.4647952 0.4762917 0.5044023 0.5188566 0.5740742 0.5836525 0.8224588 0.8775461 0.8909833 0.9454980 0.9849795 0.9911703 1.0869354 1.1355137 1.1494186 1.1648397 1.1810385 1.1973642 1.2053346 1.2126875 1.2364603 1.2499744 1.3025306 1.3665115 1.3852523 1.4484357 1.4698222 1.5100321 1.5678408 1.6553184 1.6705605 1.7158458 1.7569103 1.7823108 1.8134382 1.8449327 1.8817270 1.9190116 1.9545720 1.9886068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.32000 3087 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855245 -3.3850623 -3.3800424 -3.3795889 -3.3762207 -3.3761230 -2.0033940 -2.0033389 -2.0031655 -2.0031613 -2.0029484 -2.0029346 -2.0023909 -2.0023404 -2.0021699 -2.0020732 -1.4522438 -0.4088085 -0.4012016 -0.3659483 -0.2115842 -0.2035642 0.1980573 0.2105923 0.3211255 0.3314963 0.3483993 0.3804599 0.3935358 0.4100437 0.4132048 0.4490642 0.4623347 0.4774262 0.5027807 0.5153952 0.5710640 0.5826564 0.8223759 0.8849141 0.9016024 0.9355679 0.9850611 0.9920354 1.0842532 1.1373000 1.1484664 1.1726200 1.1855306 1.1952921 1.2042631 1.2110022 1.2336170 1.2442923 1.3042646 1.3779945 1.4035913 1.4442238 1.4566677 1.5058034 1.5655460 1.6562217 1.6777950 1.7271672 1.7755366 1.7843724 1.8084819 1.8398291 1.8741682 1.9134859 1.9439743 1.9795929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 969.738 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.40000 0.32000 3088 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850651 -3.3800411 -3.3795675 -3.3762232 -3.3761203 -2.0034054 -2.0033360 -2.0031725 -2.0031652 -2.0029573 -2.0029466 -2.0023893 -2.0023534 -2.0021605 -2.0020823 -1.4522149 -0.4073489 -0.4027790 -0.3659072 -0.2116903 -0.2032789 0.1976505 0.2107709 0.3209917 0.3314194 0.3483636 0.3806234 0.3934744 0.4116317 0.4116329 0.4502815 0.4609894 0.4778053 0.5023853 0.5141184 0.5700143 0.5823375 0.8223159 0.8873116 0.9093649 0.9277839 0.9848565 0.9928910 1.0837472 1.1377859 1.1471690 1.1758289 1.1868660 1.1950200 1.2034808 1.2103180 1.2317842 1.2427211 1.3047064 1.3826779 1.4132496 1.4450479 1.4452834 1.5042562 1.5649497 1.6561668 1.6808151 1.7315205 1.7806263 1.7933573 1.7999055 1.8376934 1.8712771 1.9112991 1.9396809 1.9767181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.32000 3089 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845425 -3.3845095 -3.3804952 -3.3804618 -3.3766268 -3.3757536 -2.0032905 -2.0032161 -2.0031895 -2.0031712 -2.0031401 -2.0030712 -2.0023183 -2.0022725 -2.0021881 -2.0021349 -1.4591112 -0.3986526 -0.3906249 -0.3552905 -0.2741656 -0.1914857 0.2298517 0.2788324 0.3107692 0.3114269 0.3407543 0.3661012 0.3694111 0.4511645 0.4657087 0.4831131 0.4873366 0.4895846 0.5779453 0.5909524 0.6736172 0.6940861 0.7309622 0.8226560 0.8695058 0.9098782 0.9386004 0.9754461 0.9981054 1.0295801 1.0670491 1.0973168 1.1119897 1.1524686 1.1661945 1.1766635 1.2034599 1.2508752 1.2727946 1.2782137 1.3064391 1.3505753 1.3654466 1.4931425 1.5807702 1.6208367 1.6614382 1.6677937 1.7004782 1.7336920 1.7910684 1.8724800 1.8990223 1.9217606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 818.207 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.32000 3090 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847128 -3.3845050 -3.3804952 -3.3802904 -3.3766459 -3.3757365 -2.0032790 -2.0032120 -2.0032014 -2.0031734 -2.0031474 -2.0030673 -2.0023027 -2.0022687 -2.0021880 -2.0021403 -1.4593780 -0.3994069 -0.3867317 -0.3560483 -0.2781339 -0.1900838 0.2260714 0.2818950 0.3097718 0.3111858 0.3458921 0.3637871 0.3714583 0.4523147 0.4648953 0.4855752 0.4903537 0.4936924 0.5725182 0.5973811 0.6725440 0.6969073 0.7271898 0.8257224 0.8628453 0.9131096 0.9402184 0.9779707 0.9843462 1.0227721 1.0694150 1.1011354 1.1142237 1.1540936 1.1713149 1.1737317 1.1948648 1.2456959 1.2702881 1.2775359 1.3093092 1.3536169 1.3698426 1.4865373 1.5766359 1.6201981 1.6478048 1.6733910 1.6976379 1.7191005 1.7813620 1.8682884 1.9032337 1.9321155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.32000 3091 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848595 -3.3844895 -3.3805076 -3.3801422 -3.3766607 -3.3757226 -2.0032697 -2.0032124 -2.0031883 -2.0031675 -2.0031538 -2.0030647 -2.0022830 -2.0022748 -2.0021884 -2.0021351 -1.4595905 -0.4004268 -0.3822836 -0.3574685 -0.2814022 -0.1889293 0.2228647 0.2842113 0.3086852 0.3116583 0.3494532 0.3617058 0.3741005 0.4534947 0.4638373 0.4875777 0.4928287 0.4977709 0.5667400 0.6045081 0.6684726 0.6974052 0.7274990 0.8296271 0.8569754 0.9173301 0.9431454 0.9658749 0.9796691 1.0204863 1.0690220 1.1038325 1.1251352 1.1517075 1.1667784 1.1741168 1.1944616 1.2398409 1.2688395 1.2766856 1.3103588 1.3501267 1.3879693 1.4772232 1.5740535 1.6088311 1.6359710 1.6796539 1.6909346 1.7138400 1.7782142 1.8593023 1.9133957 1.9413858 1.9996906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.32000 3092 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849670 -3.3844782 -3.3805168 -3.3800341 -3.3766712 -3.3757126 -2.0032581 -2.0032088 -2.0031867 -2.0031632 -2.0031461 -2.0030894 -2.0022833 -2.0022659 -2.0021878 -2.0021328 -1.4597450 -0.4012655 -0.3779303 -0.3594623 -0.2838364 -0.1880696 0.2204532 0.2857527 0.3078916 0.3122548 0.3516718 0.3600621 0.3766593 0.4546685 0.4627246 0.4890612 0.4947583 0.5013578 0.5613870 0.6119047 0.6618800 0.6976163 0.7297585 0.8301165 0.8568189 0.9222522 0.9450566 0.9538593 0.9715819 1.0231443 1.0705784 1.1008682 1.1405144 1.1485693 1.1648301 1.1707280 1.1955471 1.2347249 1.2683743 1.2753252 1.3102806 1.3469537 1.4099662 1.4676491 1.5693548 1.5983661 1.6247577 1.6758561 1.6898744 1.7132097 1.7815986 1.8531569 1.9174353 1.9525751 1.9958306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.32000 3093 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850314 -3.3844712 -3.3805227 -3.3799688 -3.3766779 -3.3757063 -2.0032490 -2.0032109 -2.0031946 -2.0031613 -2.0031401 -2.0030823 -2.0022901 -2.0022740 -2.0021869 -2.0021371 -1.4598388 -0.4017982 -0.3742529 -0.3616599 -0.2853368 -0.1875392 0.2189625 0.2866167 0.3074139 0.3127281 0.3529055 0.3589544 0.3784864 0.4556575 0.4617760 0.4899673 0.4959909 0.5039462 0.5574779 0.6184799 0.6551191 0.6979950 0.7318939 0.8276846 0.8609826 0.9275234 0.9408601 0.9493180 0.9636187 1.0262784 1.0756231 1.0937871 1.1471900 1.1528868 1.1632278 1.1715097 1.1915783 1.2311686 1.2682247 1.2741940 1.3100923 1.3449684 1.4309256 1.4585643 1.5599641 1.5970504 1.6129619 1.6706126 1.6927113 1.7113431 1.7870056 1.8504331 1.9146448 1.9670414 1.9917269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.32000 3094 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850534 -3.3844692 -3.3805247 -3.3799472 -3.3766800 -3.3757045 -2.0032528 -2.0032112 -2.0032001 -2.0031761 -2.0031402 -2.0030810 -2.0022920 -2.0022718 -2.0021841 -2.0021447 -1.4598702 -0.4019798 -0.3725692 -0.3628406 -0.2858434 -0.1873602 0.2184584 0.2868892 0.3072527 0.3129049 0.3533191 0.3585484 0.3791432 0.4560838 0.4613659 0.4902706 0.4964186 0.5049156 0.5560171 0.6214919 0.6519344 0.6981791 0.7327368 0.8264003 0.8632949 0.9312209 0.9362854 0.9487569 0.9605028 1.0274723 1.0814461 1.0870537 1.1468743 1.1577895 1.1606362 1.1781353 1.1850578 1.2301426 1.2682419 1.2734074 1.3099536 1.3442901 1.4442977 1.4504889 1.5546039 1.6024889 1.6033748 1.6690250 1.6941128 1.7100102 1.7894128 1.8499121 1.9124606 1.9770385 1.9865775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.12000 0.34000 3095 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846229 -3.3826534 -3.3823749 -3.3804187 -3.3764246 -3.3759415 -2.0033267 -2.0032847 -2.0032005 -2.0031550 -2.0030914 -2.0030258 -2.0023142 -2.0022846 -2.0021607 -2.0021101 -1.4564100 -0.4195134 -0.3804416 -0.3615455 -0.2405671 -0.2030517 0.2283032 0.2622070 0.3051508 0.3202761 0.3307546 0.3583009 0.3895326 0.4339815 0.4529500 0.4614933 0.4681596 0.4696368 0.5690210 0.5906900 0.6363061 0.6559187 0.7655358 0.8530111 0.8779754 0.8976161 0.9364147 0.9786403 1.0107491 1.0488530 1.0821051 1.1106425 1.1537768 1.1717927 1.2021575 1.2107423 1.2365138 1.2712348 1.2874797 1.2943317 1.3260441 1.3629222 1.4351545 1.4501024 1.4662356 1.6107286 1.6934102 1.7327414 1.7586947 1.8210189 1.8421001 1.8814046 1.8958141 1.9319978 1.9932225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.14000 0.34000 3096 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846600 -3.3827247 -3.3823088 -3.3803879 -3.3763896 -3.3759738 -2.0033228 -2.0032916 -2.0031874 -2.0031485 -2.0030589 -2.0030025 -2.0023086 -2.0022848 -2.0021579 -2.0021055 -1.4559515 -0.4214435 -0.3780891 -0.3639626 -0.2360763 -0.2042408 0.2235377 0.2565846 0.3077644 0.3229160 0.3342436 0.3568913 0.3925619 0.4292195 0.4490331 0.4592128 0.4656116 0.4685108 0.5664150 0.5881733 0.6295071 0.6490632 0.7665349 0.8575220 0.8707925 0.9142334 0.9315130 0.9780823 1.0083791 1.0574384 1.0871222 1.1281916 1.1662332 1.1743539 1.2053043 1.2166022 1.2288176 1.2717497 1.2879142 1.3019086 1.3350455 1.3756631 1.4308181 1.4476265 1.4652752 1.6134756 1.6886431 1.7290405 1.7720122 1.8159293 1.8423674 1.8725368 1.8993502 1.9379915 1.9887071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 853.369 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.16000 0.34000 3097 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846972 -3.3830757 -3.3819651 -3.3803574 -3.3763547 -3.3760067 -2.0033322 -2.0033139 -2.0031986 -2.0031500 -2.0030452 -2.0030001 -2.0023094 -2.0022903 -2.0021602 -2.0021083 -1.4554957 -0.4228224 -0.3759031 -0.3666092 -0.2318396 -0.2052472 0.2192204 0.2497608 0.3114572 0.3256562 0.3376898 0.3557588 0.3951154 0.4244021 0.4449088 0.4576075 0.4624155 0.4683831 0.5624785 0.5848993 0.6243024 0.6405736 0.7689780 0.8619235 0.8649337 0.9160115 0.9354205 0.9865296 1.0064521 1.0671494 1.0949826 1.1471088 1.1743813 1.1772548 1.2066781 1.2135570 1.2255713 1.2719197 1.2875594 1.3072049 1.3421250 1.3854402 1.4326775 1.4431234 1.4766624 1.6180231 1.6782778 1.7256931 1.7814502 1.8079090 1.8414148 1.8467373 1.9084398 1.9544558 1.9833474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.18000 0.34000 3098 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847339 -3.3834227 -3.3816270 -3.3803277 -3.3763208 -3.3760393 -2.0033408 -2.0033301 -2.0032010 -2.0031684 -2.0030303 -2.0029966 -2.0023048 -2.0022900 -2.0021686 -2.0021025 -1.4550497 -0.4236435 -0.3739393 -0.3694402 -0.2278688 -0.2060958 0.2155850 0.2425404 0.3152953 0.3281783 0.3407520 0.3554175 0.3970195 0.4198062 0.4406891 0.4568052 0.4592445 0.4686129 0.5571686 0.5807412 0.6203284 0.6310871 0.7734851 0.8563681 0.8697068 0.9044705 0.9509109 0.9979842 1.0088104 1.0759347 1.1052659 1.1655063 1.1737060 1.1832427 1.2025037 1.2118404 1.2237180 1.2720502 1.2866065 1.3098542 1.3489220 1.3847167 1.4445547 1.4511904 1.4882487 1.6244254 1.6640646 1.7233460 1.7769929 1.8054718 1.8175068 1.8471217 1.9105166 1.9668136 1.9903234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.20000 0.34000 3099 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3837576 -3.3812997 -3.3802988 -3.3762876 -3.3760704 -2.0033460 -2.0033365 -2.0031992 -2.0031685 -2.0030135 -2.0029776 -2.0023004 -2.0022909 -2.0021634 -2.0020958 -1.4546206 -0.4239121 -0.3726609 -0.3719921 -0.2241615 -0.2068274 0.2127575 0.2354103 0.3188235 0.3299473 0.3431115 0.3564933 0.3981482 0.4156731 0.4365288 0.4558070 0.4573561 0.4690320 0.5508201 0.5754675 0.6165280 0.6219110 0.7799661 0.8505444 0.8727466 0.8980005 0.9639226 1.0024114 1.0239571 1.0838800 1.1170810 1.1680251 1.1751266 1.1896681 1.2004630 1.2138680 1.2207983 1.2733175 1.2852243 1.3118487 1.3536201 1.3788342 1.4618449 1.4708796 1.4988995 1.6311219 1.6508001 1.7198857 1.7587016 1.7929344 1.8136273 1.8491792 1.9110669 1.9699549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.22000 0.34000 3100 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848026 -3.3840762 -3.3809886 -3.3802708 -3.3762559 -3.3760998 -2.0033481 -2.0033390 -2.0031957 -2.0031651 -2.0029830 -2.0029670 -2.0022905 -2.0022806 -2.0021532 -2.0020884 -1.4542146 -0.4236442 -0.3756082 -0.3707124 -0.2207157 -0.2074831 0.2107786 0.2286645 0.3218835 0.3304811 0.3448628 0.3590688 0.3984657 0.4121905 0.4325775 0.4531309 0.4583296 0.4695230 0.5438857 0.5689011 0.6106020 0.6154886 0.7879025 0.8462989 0.8693357 0.9019693 0.9713510 1.0078287 1.0439729 1.0913680 1.1290630 1.1583315 1.1672923 1.2022116 1.2031640 1.2155362 1.2216684 1.2756672 1.2845622 1.3143005 1.3474612 1.3824517 1.4797725 1.4945131 1.5101559 1.6264167 1.6521881 1.7118809 1.7381547 1.7764988 1.8177341 1.8522688 1.9111254 1.9736624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.24000 0.34000 3101 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848337 -3.3843742 -3.3806994 -3.3802455 -3.3762264 -3.3761276 -2.0033699 -2.0033442 -2.0031977 -2.0031648 -2.0029743 -2.0029534 -2.0023126 -2.0022857 -2.0021631 -2.0020850 -1.4538379 -0.4228662 -0.3788304 -0.3695269 -0.2175526 -0.2080800 0.2096101 0.2224939 0.3244175 0.3298349 0.3462934 0.3625539 0.3980854 0.4094803 0.4289555 0.4506733 0.4601841 0.4700057 0.5367606 0.5611585 0.6036262 0.6107314 0.7965745 0.8444812 0.8640087 0.9120818 0.9733887 1.0153377 1.0647373 1.0983369 1.1386672 1.1459058 1.1583772 1.2056959 1.2083214 1.2146724 1.2305697 1.2782095 1.2861833 1.3170021 1.3336930 1.3943746 1.4945631 1.5101979 1.5303245 1.6150815 1.6643521 1.6978703 1.7203331 1.7665794 1.8175143 1.8585836 1.9081318 1.9797791 1.9999780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 818.423 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.26000 0.34000 3102 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848620 -3.3846462 -3.3804352 -3.3802220 -3.3761990 -3.3761521 -2.0033563 -2.0033355 -2.0031880 -2.0031645 -2.0029585 -2.0029306 -2.0023098 -2.0023014 -2.0021561 -2.0020654 -1.4534960 -0.4216125 -0.3821385 -0.3685864 -0.2147636 -0.2085598 0.2091281 0.2170486 0.3261515 0.3287736 0.3473696 0.3663034 0.3972676 0.4075889 0.4257416 0.4486647 0.4625163 0.4704571 0.5297767 0.5527591 0.5976719 0.6054066 0.8051997 0.8454816 0.8604937 0.9245642 0.9728126 1.0205486 1.0850641 1.1043517 1.1323397 1.1422255 1.1578544 1.2078875 1.2090084 1.2154655 1.2391143 1.2808262 1.2924377 1.3147967 1.3251798 1.4089287 1.5019769 1.5193837 1.5559130 1.6071872 1.6749637 1.6881184 1.7041806 1.7630544 1.8151433 1.8673321 1.9011054 1.9821273 1.9884730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.34000 3103 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848882 -3.3848880 -3.3802010 -3.3802008 -3.3761752 -3.3761746 -2.0033715 -2.0033445 -2.0031815 -2.0031660 -2.0029494 -2.0029195 -2.0023363 -2.0023028 -2.0021579 -2.0020659 -1.4531936 -0.4199266 -0.3855058 -0.3678700 -0.2126737 -0.2086274 0.2090011 0.2125854 0.3257613 0.3291311 0.3479538 0.3698492 0.3963096 0.4065027 0.4229438 0.4472190 0.4647828 0.4709965 0.5231930 0.5444222 0.5926215 0.5995458 0.8129732 0.8486397 0.8605491 0.9378184 0.9715436 1.0196526 1.1014085 1.1080445 1.1260800 1.1393301 1.1647165 1.2075394 1.2088927 1.2166997 1.2424341 1.2840950 1.2963877 1.3077494 1.3303025 1.4235310 1.5022019 1.5240444 1.5741631 1.6075661 1.6733507 1.6899481 1.6995662 1.7636662 1.8130098 1.8757869 1.8910932 1.9657522 1.9878582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.34000 3104 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850958 -3.3849098 -3.3801830 -3.3800001 -3.3761936 -3.3761546 -2.0033769 -2.0033398 -2.0031808 -2.0031670 -2.0029557 -2.0029236 -2.0023453 -2.0023183 -2.0021655 -2.0020718 -1.4529351 -0.4178606 -0.3889068 -0.3673458 -0.2118996 -0.2076889 0.2074905 0.2107008 0.3242736 0.3302424 0.3480472 0.3728582 0.3954352 0.4062173 0.4205239 0.4464627 0.4661217 0.4720640 0.5172969 0.5368020 0.5876564 0.5941640 0.8189876 0.8532097 0.8651356 0.9499865 0.9708586 1.0120074 1.0995818 1.1162041 1.1312635 1.1424485 1.1708020 1.2049484 1.2088632 1.2172932 1.2412274 1.2803304 1.2925882 1.3197858 1.3392514 1.4358598 1.4972634 1.5233935 1.5741848 1.6219635 1.6728197 1.6864027 1.7155903 1.7670467 1.8123346 1.8752576 1.8865238 1.9473407 1.9800239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.32000 0.34000 3105 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849281 -3.3801683 -3.3798359 -3.3762094 -3.3761378 -2.0033831 -2.0033426 -2.0031810 -2.0031689 -2.0029530 -2.0029325 -2.0023546 -2.0023213 -2.0021685 -2.0020742 -1.4527239 -0.4154760 -0.3923095 -0.3669793 -0.2120711 -0.2061315 0.2046782 0.2111229 0.3229090 0.3311203 0.3477799 0.3751213 0.3947294 0.4067083 0.4183979 0.4465014 0.4659414 0.4738192 0.5124314 0.5303165 0.5820933 0.5903856 0.8225400 0.8602185 0.8727316 0.9566974 0.9732224 1.0006700 1.0922848 1.1218031 1.1419210 1.1513302 1.1747717 1.2016851 1.2078144 1.2159645 1.2384550 1.2682585 1.2964385 1.3354636 1.3519035 1.4432775 1.4882283 1.5194314 1.5662342 1.6395853 1.6675009 1.7013916 1.7322394 1.7722049 1.8131962 1.8639646 1.8875152 1.9317075 1.9676171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.34000 0.34000 3106 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3849419 -3.3801570 -3.3797100 -3.3762210 -3.3761253 -2.0033846 -2.0033516 -2.0031822 -2.0031636 -2.0029561 -2.0029320 -2.0023773 -2.0023342 -2.0021704 -2.0020745 -1.4525630 -0.4128537 -0.3956636 -0.3667376 -0.2124580 -0.2046974 0.2024093 0.2118114 0.3218921 0.3316844 0.3473464 0.3766028 0.3942149 0.4078361 0.4164826 0.4473625 0.4645705 0.4756047 0.5089672 0.5251685 0.5766793 0.5880499 0.8240281 0.8695666 0.8815242 0.9539927 0.9786573 0.9909708 1.0869744 1.1263006 1.1494609 1.1608570 1.1780188 1.1992870 1.2058850 1.2131090 1.2362620 1.2573241 1.2997414 1.3510058 1.3682902 1.4439199 1.4755779 1.5147335 1.5593174 1.6519427 1.6676248 1.7193605 1.7502311 1.7777509 1.8142836 1.8539978 1.8803459 1.9232429 1.9544811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 952.353 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.58000 0.36000 0.34000 3107 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854851 -3.3849510 -3.3801495 -3.3796249 -3.3762301 -3.3761165 -2.0033923 -2.0033517 -2.0031723 -2.0031646 -2.0029601 -2.0029393 -2.0023927 -2.0023293 -2.0021800 -2.0020838 -1.4524546 -0.4101364 -0.3988521 -0.3665931 -0.2127938 -0.2036599 0.2008865 0.2123899 0.3212543 0.3319846 0.3469373 0.3774299 0.3938780 0.4093504 0.4147007 0.4488501 0.4625641 0.4768692 0.5070511 0.5214842 0.5724885 0.5866585 0.8244593 0.8783537 0.8914133 0.9442496 0.9809612 0.9878943 1.0851812 1.1307919 1.1494539 1.1678743 1.1836385 1.1984292 1.2039234 1.2102723 1.2345089 1.2487946 1.3020786 1.3648956 1.3867360 1.4389927 1.4600416 1.5111228 1.5556845 1.6554812 1.6754956 1.7328086 1.7691954 1.7825480 1.8133558 1.8473378 1.8700554 1.9173220 1.9445122 1.9865403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.34000 3108 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855290 -3.3849559 -3.3801456 -3.3795823 -3.3762343 -3.3761110 -2.0033980 -2.0033457 -2.0031676 -2.0031613 -2.0029623 -2.0029350 -2.0023930 -2.0023341 -2.0021671 -2.0020850 -1.4524000 -0.4078106 -0.4014083 -0.3665259 -0.2129810 -0.2031207 0.2001263 0.2127115 0.3209591 0.3321038 0.3466958 0.3777889 0.3937131 0.4109319 0.4130698 0.4502452 0.4608446 0.4774774 0.5063619 0.5194903 0.5702251 0.5860014 0.8245304 0.8831440 0.9013448 0.9332780 0.9811337 0.9880389 1.0855806 1.1357981 1.1435590 1.1731561 1.1873169 1.1991985 1.2021391 1.2088337 1.2327239 1.2444545 1.3032212 1.3743461 1.4024320 1.4342779 1.4448571 1.5091976 1.5544737 1.6562098 1.6818218 1.7399309 1.7777828 1.7933377 1.8075735 1.8435254 1.8651044 1.9112202 1.9399089 1.9789996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.34000 3109 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844505 -3.3844117 -3.3805958 -3.3805567 -3.3766053 -3.3757735 -2.0032945 -2.0032208 -2.0031917 -2.0031681 -2.0031395 -2.0030693 -2.0023206 -2.0022760 -2.0021875 -2.0021340 -1.4588128 -0.3999001 -0.3925138 -0.3548560 -0.2691982 -0.1934264 0.2341456 0.2746059 0.3111661 0.3130061 0.3350306 0.3665079 0.3697637 0.4497742 0.4666102 0.4803632 0.4844183 0.4857178 0.5832086 0.5857415 0.6707571 0.6900976 0.7367779 0.8202357 0.8738630 0.9063627 0.9361662 0.9673905 1.0140422 1.0393970 1.0626608 1.1025811 1.1155945 1.1472513 1.1611001 1.1819514 1.2141249 1.2555957 1.2755595 1.2770078 1.3039773 1.3450826 1.3723418 1.4911522 1.5827761 1.6075592 1.6693534 1.6704891 1.7064680 1.7490222 1.8079821 1.8652053 1.9032705 1.9173984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.34000 3110 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846363 -3.3844079 -3.3805953 -3.3803694 -3.3766259 -3.3757547 -2.0032845 -2.0032188 -2.0031993 -2.0031694 -2.0031466 -2.0030680 -2.0023115 -2.0022728 -2.0021880 -2.0021381 -1.4590921 -0.3989446 -0.3904852 -0.3556234 -0.2731838 -0.1919479 0.2305206 0.2778922 0.3105261 0.3121958 0.3399654 0.3661979 0.3697127 0.4510075 0.4661075 0.4830502 0.4870052 0.4899634 0.5776215 0.5916615 0.6708004 0.6929828 0.7318574 0.8225576 0.8681610 0.9092205 0.9378379 0.9737102 0.9993439 1.0309386 1.0675808 1.1017568 1.1163744 1.1498066 1.1701435 1.1768633 1.2022800 1.2509150 1.2729328 1.2780249 1.3071168 1.3512820 1.3700185 1.4858130 1.5781544 1.6141658 1.6567064 1.6788434 1.7008477 1.7341341 1.7952704 1.8644529 1.9005592 1.9241372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.82000 0.34000 3111 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848027 -3.3843908 -3.3806093 -3.3802027 -3.3766432 -3.3757391 -2.0032810 -2.0032171 -2.0031985 -2.0031750 -2.0031573 -2.0030708 -2.0023098 -2.0022831 -2.0021906 -2.0021391 -1.4593217 -0.3995790 -0.3865020 -0.3570494 -0.2765661 -0.1906826 0.2272383 0.2805724 0.3096392 0.3122068 0.3436689 0.3640209 0.3723078 0.4522947 0.4651962 0.4853152 0.4892896 0.4940906 0.5714730 0.5985306 0.6681050 0.6934898 0.7303964 0.8271062 0.8610251 0.9141994 0.9413909 0.9733537 0.9871678 1.0235595 1.0691489 1.1064990 1.1215605 1.1486797 1.1686414 1.1775492 1.1965599 1.2452354 1.2711337 1.2781918 1.3086855 1.3505670 1.3821733 1.4771871 1.5748847 1.6093581 1.6452988 1.6879747 1.6976337 1.7244178 1.7864928 1.8545224 1.9099999 1.9294901 1.9960418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1123.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.84000 0.34000 3112 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849299 -3.3843773 -3.3806199 -3.3800732 -3.3766554 -3.3757270 -2.0032468 -2.0032135 -2.0031813 -2.0031662 -2.0031469 -2.0030728 -2.0022822 -2.0022765 -2.0021868 -2.0021306 -1.4594975 -0.4004224 -0.3820977 -0.3590790 -0.2792168 -0.1896838 0.2245970 0.2825098 0.3088440 0.3125813 0.3462132 0.3621060 0.3750783 0.4536390 0.4640936 0.4870970 0.4912786 0.4977224 0.5655023 0.6061042 0.6621328 0.6936320 0.7314273 0.8299032 0.8580655 0.9204270 0.9446875 0.9639060 0.9779393 1.0223681 1.0700107 1.1073686 1.1333723 1.1472179 1.1636896 1.1760332 1.1968654 1.2397530 1.2701202 1.2781430 1.3091101 1.3469623 1.4028333 1.4678612 1.5702572 1.6015414 1.6353388 1.6824781 1.7024837 1.7228433 1.7834602 1.8466127 1.9169870 1.9353671 1.9886720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 672.349 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.34000 3113 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850167 -3.3843686 -3.3806277 -3.3799870 -3.3766643 -3.3757191 -2.0032555 -2.0032158 -2.0031919 -2.0031708 -2.0031436 -2.0030902 -2.0022959 -2.0022775 -2.0021893 -2.0021355 -1.4596165 -0.4010731 -0.3779805 -0.3614838 -0.2810368 -0.1889944 0.2227601 0.2837264 0.3082914 0.3129842 0.3478137 0.3606791 0.3773139 0.4549044 0.4629984 0.4883077 0.4927635 0.5005484 0.5606151 0.6137808 0.6544104 0.6941508 0.7331656 0.8285144 0.8613768 0.9275052 0.9457776 0.9539302 0.9679808 1.0252798 1.0732600 1.1020212 1.1442260 1.1484681 1.1623902 1.1730858 1.1946774 1.2353605 1.2695869 1.2778950 1.3089527 1.3441046 1.4244389 1.4595904 1.5605099 1.5990072 1.6242684 1.6752715 1.7070548 1.7225062 1.7854703 1.8435951 1.9117964 1.9490717 1.9839972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 849.677 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.34000 3114 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850592 -3.3843638 -3.3806315 -3.3799436 -3.3766685 -3.3757148 -2.0032581 -2.0032167 -2.0031949 -2.0031686 -2.0031339 -2.0030776 -2.0022933 -2.0022747 -2.0021826 -2.0021449 -1.4596765 -0.4014166 -0.3750629 -0.3635151 -0.2819621 -0.1886422 0.2218212 0.2843120 0.3080125 0.3132331 0.3486094 0.3599011 0.3785521 0.4557657 0.4622376 0.4889230 0.4935687 0.5021489 0.5578193 0.6197166 0.6481176 0.6946087 0.7343526 0.8264375 0.8655872 0.9348268 0.9422642 0.9487532 0.9612828 1.0276779 1.0786827 1.0944695 1.1455629 1.1531307 1.1644902 1.1757460 1.1880127 1.2331874 1.2693263 1.2776204 1.3088170 1.3426402 1.4417180 1.4525457 1.5509172 1.6023913 1.6140550 1.6719140 1.7105668 1.7204865 1.7879965 1.8441835 1.9053104 1.9627477 1.9784681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 669.623 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.12000 0.36000 3115 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845258 -3.3825386 -3.3824923 -3.3805180 -3.3763958 -3.3759686 -2.0033231 -2.0032877 -2.0031928 -2.0031533 -2.0030788 -2.0030191 -2.0023094 -2.0022893 -2.0021561 -2.0021082 -1.4561603 -0.4224869 -0.3789320 -0.3609890 -0.2374508 -0.2043482 0.2260246 0.2576487 0.3092499 0.3212633 0.3326246 0.3555424 0.3929308 0.4311758 0.4513909 0.4588076 0.4667591 0.4674206 0.5683605 0.5935307 0.6324698 0.6532244 0.7620376 0.8537071 0.8766794 0.9089558 0.9288605 0.9769003 1.0144402 1.0517837 1.0844619 1.1194037 1.1626741 1.1696233 1.2055135 1.2147292 1.2278275 1.2674055 1.2877246 1.2995238 1.3337223 1.3694656 1.4355048 1.4500923 1.4713422 1.6050705 1.6802828 1.7364246 1.7576500 1.8115007 1.8463890 1.8826807 1.8974696 1.9393828 1.9919695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.14000 0.36000 3116 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845629 -3.3828893 -3.3821476 -3.3804870 -3.3763608 -3.3760013 -2.0033271 -2.0033009 -2.0031859 -2.0031468 -2.0030530 -2.0030046 -2.0023096 -2.0022887 -2.0021519 -2.0021006 -1.4557269 -0.4240462 -0.3767393 -0.3634126 -0.2333848 -0.2053502 0.2217070 0.2519260 0.3121305 0.3239132 0.3359008 0.3543867 0.3957399 0.4263358 0.4476075 0.4569671 0.4643180 0.4665532 0.5654047 0.5904963 0.6264115 0.6457257 0.7633655 0.8597079 0.8697115 0.9222247 0.9255625 0.9795639 1.0137573 1.0611682 1.0885563 1.1364275 1.1683561 1.1760285 1.2077306 1.2153008 1.2225621 1.2669230 1.2878424 1.3047633 1.3404572 1.3827389 1.4350731 1.4429006 1.4831247 1.6091896 1.6728240 1.7349199 1.7688671 1.8002914 1.8426101 1.8556364 1.9088000 1.9529721 1.9857492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.16000 0.36000 3117 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845994 -3.3832381 -3.3818055 -3.3804565 -3.3763263 -3.3760339 -2.0033350 -2.0033152 -2.0031963 -2.0031478 -2.0030328 -2.0029952 -2.0023048 -2.0022901 -2.0021590 -2.0021040 -1.4552998 -0.4250338 -0.3747490 -0.3660838 -0.2295683 -0.2061804 0.2180244 0.2454355 0.3154060 0.3265725 0.3389573 0.3537946 0.3979372 0.4215921 0.4436216 0.4559470 0.4612704 0.4667286 0.5609273 0.5866269 0.6218487 0.6369534 0.7666387 0.8620119 0.8670594 0.9114352 0.9405664 0.9920331 1.0132804 1.0693201 1.0970553 1.1543498 1.1692271 1.1816244 1.2053281 1.2115910 1.2218895 1.2666664 1.2870714 1.3077050 1.3464516 1.3870534 1.4405025 1.4503803 1.4951731 1.6159093 1.6623302 1.7298207 1.7716850 1.7929483 1.8222284 1.8482432 1.9098358 1.9719042 1.9863454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.18000 0.36000 3118 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846353 -3.3835802 -3.3814724 -3.3804272 -3.3762930 -3.3760663 -2.0033440 -2.0033330 -2.0032026 -2.0031677 -2.0030213 -2.0029969 -2.0023077 -2.0022969 -2.0021661 -2.0021032 -1.4548856 -0.4254496 -0.3730049 -0.3689620 -0.2260040 -0.2068711 0.2151210 0.2387460 0.3185207 0.3287546 0.3414698 0.3543284 0.3993566 0.4172099 0.4395661 0.4557966 0.4584681 0.4671424 0.5551167 0.5816454 0.6183134 0.6277855 0.7720175 0.8555776 0.8731083 0.9006374 0.9550605 1.0088022 1.0147409 1.0757055 1.1085910 1.1651357 1.1716863 1.1815935 1.2015516 1.2129473 1.2191689 1.2669173 1.2857599 1.3093131 1.3532328 1.3806471 1.4545611 1.4695601 1.5058564 1.6245838 1.6504392 1.7217437 1.7558309 1.7985989 1.7999502 1.8487217 1.9076182 1.9808650 1.9993167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1057.382 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.20000 0.36000 3119 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846696 -3.3839074 -3.3811521 -3.3803983 -3.3762605 -3.3760974 -2.0033451 -2.0033350 -2.0031992 -2.0031641 -2.0029923 -2.0029778 -2.0022953 -2.0022868 -2.0021654 -2.0021005 -1.4544905 -0.4253050 -0.3721325 -0.3714116 -0.2226956 -0.2074542 0.2130534 0.2322308 0.3212801 0.3298467 0.3434139 0.3562950 0.3999199 0.4134254 0.4356014 0.4551731 0.4573723 0.4676847 0.5484691 0.5753247 0.6147098 0.6195434 0.7791719 0.8498674 0.8745055 0.8977491 0.9670702 1.0138914 1.0318508 1.0815934 1.1211035 1.1577308 1.1691666 1.1909244 1.2029789 1.2152623 1.2173445 1.2686511 1.2845063 1.3112994 1.3558698 1.3752618 1.4734542 1.4930751 1.5155702 1.6281912 1.6459907 1.7083907 1.7378541 1.7797121 1.8071831 1.8509280 1.9064048 1.9836981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.22000 0.36000 3120 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847021 -3.3842162 -3.3808515 -3.3803715 -3.3762295 -3.3761265 -2.0033507 -2.0033422 -2.0032013 -2.0031640 -2.0029836 -2.0029761 -2.0022961 -2.0022902 -2.0021659 -2.0020868 -1.4541206 -0.4246212 -0.3752717 -0.3702702 -0.2196765 -0.2079325 0.2118012 0.2261346 0.3236636 0.3296140 0.3450501 0.3593061 0.3996655 0.4104188 0.4318673 0.4530067 0.4589666 0.4682671 0.5414711 0.5677424 0.6093663 0.6138045 0.7875396 0.8458809 0.8695953 0.9051473 0.9748737 1.0174791 1.0530791 1.0874409 1.1328939 1.1462684 1.1583315 1.2018977 1.2054583 1.2140574 1.2233274 1.2716968 1.2837333 1.3137343 1.3450689 1.3834271 1.4921421 1.5122374 1.5292813 1.6191836 1.6570642 1.6913319 1.7212866 1.7669758 1.8105924 1.8556496 1.9054563 1.9862864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.24000 0.36000 3121 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847312 -3.3845015 -3.3805741 -3.3803460 -3.3762012 -3.3761523 -2.0033515 -2.0033348 -2.0031950 -2.0031615 -2.0029698 -2.0029364 -2.0022980 -2.0022878 -2.0021610 -2.0020831 -1.4537811 -0.4234289 -0.3786113 -0.3693118 -0.2170528 -0.2082338 0.2112716 0.2206296 0.3256984 0.3284145 0.3463887 0.3627444 0.3988099 0.4082658 0.4284756 0.4510428 0.4612780 0.4688662 0.5345440 0.5593973 0.6033999 0.6091280 0.7965075 0.8444098 0.8644025 0.9167771 0.9782820 1.0211888 1.0740238 1.0929426 1.1337774 1.1404752 1.1521272 1.2069468 1.2084146 1.2129445 1.2330727 1.2758539 1.2852117 1.3166167 1.3303468 1.3970224 1.5061131 1.5206202 1.5507349 1.6112311 1.6649654 1.6840791 1.7043553 1.7606221 1.8108197 1.8631247 1.9027137 1.9859953 1.9971508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.36000 3122 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847586 -3.3847581 -3.3803240 -3.3803235 -3.3761763 -3.3761755 -2.0033486 -2.0033363 -2.0031863 -2.0031587 -2.0029425 -2.0029236 -2.0022909 -2.0022811 -2.0021526 -2.0020789 -1.4534769 -0.4217684 -0.3820564 -0.3685827 -0.2150694 -0.2081449 0.2112672 0.2158810 0.3266335 0.3275460 0.3472394 0.3661259 0.3976783 0.4069405 0.4254702 0.4495128 0.4635915 0.4696222 0.5280077 0.5510163 0.5979289 0.6040836 0.8054378 0.8457317 0.8613256 0.9298741 0.9788140 1.0212084 1.0916680 1.0978123 1.1243061 1.1396329 1.1574894 1.2082286 1.2094307 1.2139840 1.2399444 1.2803547 1.2905668 1.3118493 1.3246759 1.4116926 1.5105949 1.5252888 1.5671949 1.6094645 1.6640790 1.6878545 1.6976190 1.7588515 1.8101305 1.8716454 1.8968021 1.9720903 1.9913177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.28000 0.36000 3123 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849844 -3.3847820 -3.3803042 -3.3801063 -3.3761969 -3.3761540 -2.0033716 -2.0033307 -2.0031844 -2.0031654 -2.0029559 -2.0029267 -2.0023419 -2.0023093 -2.0021724 -2.0020787 -1.4532122 -0.4196893 -0.3855785 -0.3680525 -0.2140284 -0.2073920 0.2107757 0.2127846 0.3249645 0.3289451 0.3475090 0.3691192 0.3965568 0.4063819 0.4228387 0.4485124 0.4650228 0.4709554 0.5221644 0.5432880 0.5924304 0.5991883 0.8136029 0.8493056 0.8615015 0.9429159 0.9779851 1.0149597 1.0937536 1.1073236 1.1238372 1.1427133 1.1642531 1.2068838 1.2087769 1.2159325 1.2413407 1.2835579 1.2939334 1.3060707 1.3302483 1.4251479 1.5062270 1.5261486 1.5684721 1.6178993 1.6725976 1.6773871 1.7141367 1.7603144 1.8101560 1.8772150 1.8895305 1.9525270 1.9823209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.30000 0.36000 3124 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848026 -3.3802882 -3.3799231 -3.3762146 -3.3761350 -2.0033766 -2.0033462 -2.0031791 -2.0031660 -2.0029567 -2.0029348 -2.0023483 -2.0023150 -2.0021743 -2.0020825 -1.4529906 -0.4172509 -0.3891436 -0.3676849 -0.2138308 -0.2060936 0.2079924 0.2129827 0.3234233 0.3301645 0.3472613 0.3715144 0.3956058 0.4065623 0.4205250 0.4481279 0.4651020 0.4729262 0.5173209 0.5367099 0.5863383 0.5953621 0.8200067 0.8546508 0.8655734 0.9537144 0.9768437 1.0038641 1.0891703 1.1125045 1.1338894 1.1517081 1.1692188 1.2037059 1.2080063 1.2167804 1.2391925 1.2768478 1.2933106 1.3187375 1.3398090 1.4347878 1.4959040 1.5237962 1.5602057 1.6324750 1.6656269 1.6974933 1.7301303 1.7647303 1.8120194 1.8720423 1.8877721 1.9349563 1.9687878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.32000 0.36000 3125 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853245 -3.3848185 -3.3802753 -3.3797778 -3.3762282 -3.3761204 -2.0033825 -2.0033474 -2.0031792 -2.0031639 -2.0029633 -2.0029320 -2.0023769 -2.0023153 -2.0021799 -2.0020791 -1.4528152 -0.4145288 -0.3927046 -0.3674435 -0.2140390 -0.2047061 0.2054962 0.2137082 0.3222023 0.3311812 0.3466549 0.3732199 0.3948698 0.4074036 0.4184424 0.4483956 0.4641598 0.4748654 0.5137659 0.5315421 0.5801277 0.5927130 0.8238754 0.8622827 0.8724958 0.9575477 0.9770426 0.9925163 1.0852400 1.1168736 1.1447676 1.1610196 1.1732122 1.2006905 1.2066069 1.2147632 1.2363120 1.2653393 1.2969192 1.3344542 1.3530392 1.4379570 1.4813954 1.5202488 1.5518356 1.6459680 1.6637580 1.7207571 1.7454886 1.7712987 1.8148142 1.8625721 1.8810665 1.9262530 1.9541131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.34000 0.36000 3126 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854340 -3.3848300 -3.3802663 -3.3796715 -3.3762383 -3.3761102 -2.0033749 -2.0033610 -2.0031841 -2.0031683 -2.0029630 -2.0029403 -2.0023819 -2.0023055 -2.0021780 -2.0020851 -1.4526882 -0.4116384 -0.3961722 -0.3672965 -0.2143365 -0.2035576 0.2037072 0.2143695 0.3213541 0.3319905 0.3459170 0.3742897 0.3943508 0.4087379 0.4165174 0.4492455 0.4626137 0.4762749 0.5116086 0.5278524 0.5747738 0.5909694 0.8256247 0.8711533 0.8811329 0.9503853 0.9791737 0.9858624 1.0845231 1.1218581 1.1509040 1.1647170 1.1799117 1.2003979 1.2045506 1.2109125 1.2344404 1.2554229 1.2996779 1.3497903 1.3697157 1.4341390 1.4641643 1.5173955 1.5466217 1.6523890 1.6708981 1.7374224 1.7623489 1.7789137 1.8164650 1.8549655 1.8687639 1.9225811 1.9436783 1.9983897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.36000 3127 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848372 -3.3802606 -3.3796082 -3.3762445 -3.3761035 -2.0033924 -2.0033618 -2.0031825 -2.0031690 -2.0029748 -2.0029391 -2.0023951 -2.0023112 -2.0021840 -2.0020854 -1.4526114 -0.4088586 -0.3992893 -0.3672187 -0.2145644 -0.2028158 0.2026409 0.2148161 0.3208678 0.3325417 0.3453094 0.3748483 0.3940395 0.4102844 0.4147552 0.4503371 0.4610009 0.4770440 0.5106380 0.5256372 0.5711405 0.5899673 0.8262482 0.8776904 0.8912121 0.9381816 0.9803964 0.9836321 1.0862180 1.1282755 1.1460084 1.1694252 1.1858939 1.2017723 1.2028377 1.2073391 1.2331409 1.2483737 1.3013919 1.3624034 1.3871402 1.4268746 1.4464317 1.5156823 1.5444299 1.6544496 1.6803291 1.7455436 1.7740217 1.7902571 1.8140834 1.8494402 1.8614943 1.9146661 1.9420896 1.9848708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.36000 3128 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855225 -3.3848393 -3.3802593 -3.3795856 -3.3762460 -3.3761011 -2.0034016 -2.0033631 -2.0031721 -2.0031658 -2.0029702 -2.0029469 -2.0023942 -2.0023271 -2.0021681 -2.0020940 -1.4525857 -0.4073484 -0.4009103 -0.3671945 -0.2146481 -0.2025605 0.2022882 0.2149724 0.3207096 0.3327430 0.3450722 0.3750198 0.3939385 0.4112816 0.4137125 0.4509014 0.4602471 0.4772910 0.5103929 0.5248928 0.5698518 0.5896441 0.8263925 0.8799173 0.8972450 0.9312122 0.9807355 0.9830559 1.0873954 1.1367110 1.1367431 1.1721608 1.1879431 1.2000487 1.2048923 1.2063146 1.2324421 1.2458692 1.3019424 1.3678377 1.3967420 1.4235350 1.4361520 1.5151010 1.5439023 1.6551073 1.6843271 1.7479930 1.7759388 1.8031511 1.8063308 1.8473416 1.8607607 1.9099195 1.9427788 1.9797344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.36000 3129 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843524 -3.3843071 -3.3807043 -3.3806592 -3.3765822 -3.3757957 -2.0033091 -2.0032307 -2.0031957 -2.0031674 -2.0031557 -2.0030855 -2.0023293 -2.0022853 -2.0021879 -2.0021333 -1.4585066 -0.4031637 -0.3921744 -0.3544098 -0.2643559 -0.1953258 0.2379043 0.2703297 0.3116962 0.3145604 0.3299777 0.3645422 0.3725097 0.4483126 0.4669467 0.4774201 0.4817627 0.4820786 0.5813698 0.5884611 0.6672920 0.6863982 0.7424072 0.8191632 0.8754955 0.9043137 0.9339547 0.9580834 1.0271305 1.0454852 1.0652477 1.1105310 1.1199882 1.1413089 1.1562612 1.1869399 1.2263826 1.2590751 1.2745963 1.2780734 1.3016485 1.3402447 1.3814868 1.4878401 1.5836942 1.5889983 1.6707036 1.6742278 1.7150241 1.7643540 1.8259334 1.8571847 1.9133382 1.9186727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.36000 3130 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843035 -3.3807028 -3.3804576 -3.3766044 -3.3757746 -2.0032941 -2.0032236 -2.0032017 -2.0031663 -2.0031469 -2.0030694 -2.0023202 -2.0022767 -2.0021889 -2.0021389 -1.4587937 -0.3999882 -0.3925550 -0.3551801 -0.2683068 -0.1937985 0.2346915 0.2737247 0.3110908 0.3136262 0.3343239 0.3668295 0.3697650 0.4495803 0.4669003 0.4803098 0.4840514 0.4862827 0.5827619 0.5865687 0.6682946 0.6892465 0.7371599 0.8203206 0.8722188 0.9044157 0.9358189 0.9661017 1.0151668 1.0395820 1.0657736 1.1056416 1.1208000 1.1446703 1.1665534 1.1817396 1.2126411 1.2553716 1.2745722 1.2776300 1.3045281 1.3473966 1.3751231 1.4837650 1.5782985 1.6020695 1.6633269 1.6797781 1.7079129 1.7495342 1.8123846 1.8604250 1.9005366 1.9238554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 990.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.80000 0.36000 3131 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847365 -3.3842846 -3.3807186 -3.3802717 -3.3766235 -3.3757572 -2.0032873 -2.0032208 -2.0032005 -2.0031742 -2.0031560 -2.0030697 -2.0023120 -2.0022811 -2.0021914 -2.0021388 -1.4590360 -0.3990620 -0.3902624 -0.3566027 -0.2717480 -0.1924455 0.2315084 0.2767193 0.3104594 0.3131710 0.3378756 0.3664978 0.3703729 0.4509179 0.4662715 0.4828257 0.4860549 0.4904786 0.5763347 0.5928431 0.6671251 0.6896357 0.7343583 0.8247341 0.8647638 0.9087228 0.9400207 0.9714112 1.0018861 1.0286570 1.0699359 1.1074453 1.1233801 1.1441637 1.1718627 1.1795262 1.2025426 1.2503099 1.2726161 1.2788461 1.3062380 1.3515722 1.3792601 1.4760085 1.5741522 1.6049152 1.6538393 1.6890122 1.7058842 1.7374684 1.8005381 1.8521916 1.9035666 1.9273787 1.9930794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1268.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.36000 3132 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848836 -3.3842691 -3.3807310 -3.3801226 -3.3766382 -3.3757431 -2.0032697 -2.0032189 -2.0031866 -2.0031646 -2.0031508 -2.0030626 -2.0022914 -2.0022789 -2.0021869 -2.0021327 -1.4592290 -0.3995620 -0.3862359 -0.3586446 -0.2745541 -0.1913263 0.2287672 0.2790432 0.3098194 0.3131658 0.3405421 0.3643912 0.3732295 0.4523752 0.4652893 0.4848863 0.4879340 0.4941600 0.5698439 0.6001032 0.6625352 0.6894578 0.7340496 0.8290248 0.8594839 0.9152447 0.9441912 0.9700593 0.9897105 1.0217289 1.0717578 1.1133714 1.1281146 1.1436132 1.1662217 1.1811309 1.1987305 1.2446724 1.2714422 1.2801229 1.3071075 1.3491095 1.3963799 1.4669630 1.5691823 1.6019072 1.6453644 1.6855899 1.7148217 1.7316411 1.7919445 1.8423526 1.9160186 1.9249102 1.9824538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 818.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.36000 3133 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849915 -3.3842583 -3.3807403 -3.3800148 -3.3766486 -3.3757333 -2.0032532 -2.0032206 -2.0031914 -2.0031663 -2.0031506 -2.0030807 -2.0022962 -2.0022698 -2.0021882 -2.0021204 -1.4593694 -0.4002266 -0.3819535 -0.3611576 -0.2766256 -0.1904904 0.2266911 0.2806367 0.3093016 0.3133478 0.3424148 0.3626613 0.3757827 0.4538631 0.4641608 0.4864085 0.4895251 0.4970968 0.5641426 0.6080115 0.6550105 0.6899253 0.7350427 0.8290794 0.8610036 0.9228283 0.9469051 0.9627989 0.9773238 1.0225064 1.0735289 1.1119389 1.1361501 1.1458428 1.1629500 1.1784034 1.1973256 1.2397210 1.2705797 1.2807788 1.3069297 1.3456226 1.4176078 1.4590434 1.5600125 1.6003578 1.6361536 1.6778751 1.7213617 1.7324702 1.7876007 1.8385213 1.9142825 1.9319112 1.9763525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.36000 3134 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850565 -3.3842514 -3.3807459 -3.3799497 -3.3766551 -3.3757272 -2.0032619 -2.0032188 -2.0031911 -2.0031728 -2.0031367 -2.0030791 -2.0022942 -2.0022729 -2.0021813 -2.0021404 -1.4594547 -0.4006913 -0.3782803 -0.3636868 -0.2778935 -0.1899744 0.2254039 0.2815524 0.3089793 0.3135253 0.3435560 0.3615221 0.3775123 0.4551172 0.4631528 0.4873423 0.4906109 0.4990445 0.5601758 0.6156142 0.6469441 0.6906258 0.7361428 0.8266124 0.8662498 0.9308227 0.9465917 0.9562617 0.9661971 1.0261317 1.0768178 1.1051591 1.1389497 1.1527578 1.1653983 1.1762580 1.1920678 1.2367265 1.2701613 1.2814504 1.3067217 1.3432451 1.4354755 1.4548243 1.5483933 1.6026707 1.6262430 1.6727384 1.7252826 1.7326368 1.7866758 1.8411305 1.9027685 1.9464333 1.9713043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 687.374 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.36000 3135 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850774 -3.3842487 -3.3807479 -3.3799284 -3.3766573 -3.3757247 -2.0032584 -2.0032177 -2.0031901 -2.0031607 -2.0031286 -2.0030766 -2.0022989 -2.0022772 -2.0021779 -2.0021437 -1.4594833 -0.4008541 -0.3766217 -0.3649536 -0.2783203 -0.1897997 0.2249682 0.2818533 0.3088728 0.3135966 0.3439472 0.3611182 0.3781224 0.4556494 0.4627122 0.4876524 0.4909961 0.4997347 0.5587444 0.6195333 0.6427666 0.6909357 0.7365952 0.8254019 0.8689077 0.9357177 0.9449282 0.9531645 0.9618543 1.0278132 1.0791870 1.1009642 1.1394246 1.1547540 1.1686628 1.1786832 1.1861784 1.2356402 1.2699511 1.2816131 1.3065104 1.3424398 1.4416429 1.4550429 1.5424634 1.6054760 1.6207510 1.6712168 1.7287727 1.7302367 1.7866561 1.8438617 1.8969886 1.9548724 1.9667686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.12000 0.38000 3136 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844207 -3.3827024 -3.3823318 -3.3806245 -3.3763666 -3.3759978 -2.0033282 -2.0032981 -2.0031942 -2.0031516 -2.0030734 -2.0030209 -2.0023108 -2.0022769 -2.0021622 -2.0021134 -1.4559350 -0.4251300 -0.3775205 -0.3604845 -0.2348430 -0.2053358 0.2237999 0.2533196 0.3135092 0.3224276 0.3342780 0.3529060 0.3963304 0.4284553 0.4500001 0.4563210 0.4642654 0.4662154 0.5683453 0.5959297 0.6291767 0.6502871 0.7585430 0.8550018 0.8759136 0.9149797 0.9256025 0.9770519 1.0152565 1.0563832 1.0893295 1.1285977 1.1612434 1.1747750 1.2081784 1.2167161 1.2193220 1.2622444 1.2878207 1.3023042 1.3380557 1.3794780 1.4377348 1.4428576 1.4891227 1.6007350 1.6647298 1.7407242 1.7562803 1.7957595 1.8472848 1.8647605 1.9093484 1.9508467 1.9888515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.14000 0.38000 3137 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844572 -3.3830523 -3.3819877 -3.3805935 -3.3763313 -3.3760304 -2.0033308 -2.0033116 -2.0031889 -2.0031460 -2.0030545 -2.0030023 -2.0023076 -2.0022811 -2.0021603 -2.0021145 -1.4555303 -0.4262959 -0.3755236 -0.3629282 -0.2312251 -0.2061369 0.2201096 0.2476968 0.3161907 0.3251212 0.3372111 0.3521449 0.3988332 0.4236106 0.4463656 0.4550386 0.4626089 0.4650063 0.5648522 0.5924519 0.6238871 0.6422606 0.7605931 0.8622001 0.8689830 0.9162427 0.9309449 0.9846636 1.0167544 1.0662770 1.0921185 1.1447071 1.1632941 1.1808290 1.2081739 1.2105400 1.2205264 1.2610898 1.2872579 1.3055549 1.3429817 1.3887303 1.4370712 1.4500573 1.5015099 1.6074378 1.6565946 1.7375201 1.7633231 1.7822300 1.8279183 1.8533398 1.9110028 1.9674841 1.9917058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.42000 0.16000 0.38000 3138 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844931 -3.3833985 -3.3816489 -3.3805630 -3.3762976 -3.3760625 -2.0033371 -2.0033212 -2.0031919 -2.0031448 -2.0030200 -2.0029995 -2.0023073 -2.0022813 -2.0021577 -2.0021110 -1.4551349 -0.4268744 -0.3737588 -0.3656383 -0.2278460 -0.2067804 0.2171799 0.2415861 0.3188104 0.3276350 0.3397600 0.3522685 0.4005800 0.4190069 0.4425341 0.4547147 0.4600519 0.4652174 0.5597540 0.5879986 0.6199331 0.6334822 0.7647573 0.8615250 0.8701605 0.9062531 0.9432695 1.0010416 1.0186055 1.0726239 1.1008592 1.1601403 1.1632382 1.1811789 1.2031668 1.2113005 1.2190058 1.2607576 1.2864463 1.3074039 1.3489536 1.3858885 1.4467362 1.4686732 1.5122985 1.6170882 1.6471607 1.7253788 1.7546599 1.7852902 1.8041442 1.8514429 1.9065660 1.9878766 1.9951211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.18000 0.38000 3139 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845284 -3.3837331 -3.3813218 -3.3805337 -3.3762647 -3.3760946 -2.0033445 -2.0033336 -2.0032024 -2.0031649 -2.0030088 -2.0029988 -2.0023069 -2.0022851 -2.0021705 -2.0021090 -1.4547550 -0.4268716 -0.3722565 -0.3685791 -0.2247120 -0.2072925 0.2150818 0.2354143 0.3211355 0.3292958 0.3417993 0.3536900 0.4014420 0.4149134 0.4386600 0.4552440 0.4577962 0.4657498 0.5534909 0.5821542 0.6168412 0.6249134 0.7708730 0.8549158 0.8765089 0.8973232 0.9563269 1.0202033 1.0216064 1.0765512 1.1128888 1.1558997 1.1713578 1.1797973 1.2032322 1.2125213 1.2166552 1.2617382 1.2850926 1.3087374 1.3564918 1.3759176 1.4645548 1.4917397 1.5214807 1.6252959 1.6414965 1.7063096 1.7395654 1.7820688 1.7965204 1.8518826 1.9030472 1.9950557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.20000 0.38000 3140 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845613 -3.3840516 -3.3810105 -3.3805058 -3.3762327 -3.3761243 -2.0033459 -2.0033306 -2.0032017 -2.0031603 -2.0029892 -2.0029787 -2.0022940 -2.0022761 -2.0021652 -2.0020879 -1.4543961 -0.4263043 -0.3717712 -0.3709746 -0.2218559 -0.2076727 0.2138098 0.2294810 0.3231434 0.3296247 0.3435765 0.3562498 0.4013968 0.4115664 0.4349034 0.4547760 0.4577452 0.4664136 0.5466584 0.5748506 0.6136507 0.6175400 0.7784992 0.8493060 0.8757614 0.8985961 0.9678811 1.0229862 1.0422779 1.0804669 1.1252233 1.1465896 1.1604835 1.1923074 1.2052899 1.2149811 1.2171875 1.2641218 1.2839537 1.3108435 1.3561539 1.3733197 1.4845991 1.5132608 1.5315796 1.6205323 1.6511848 1.6857614 1.7231912 1.7684223 1.8026448 1.8547193 1.9016740 1.9959048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.22000 0.38000 3141 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845922 -3.3843489 -3.3807206 -3.3804796 -3.3762033 -3.3761517 -2.0033442 -2.0033321 -2.0031979 -2.0031601 -2.0029841 -2.0029590 -2.0022941 -2.0022917 -2.0021682 -2.0020844 -1.4540635 -0.4251988 -0.3750637 -0.3700304 -0.2193724 -0.2078603 0.2132882 0.2239938 0.3248577 0.3288068 0.3451606 0.3593759 0.4005729 0.4091112 0.4313957 0.4530798 0.4598848 0.4671526 0.5397659 0.5665472 0.6090036 0.6122766 0.7871195 0.8455973 0.8700885 0.9085096 0.9763019 1.0250268 1.0626543 1.0849015 1.1327849 1.1385504 1.1498605 1.2010807 1.2074464 1.2137161 1.2256823 1.2677362 1.2834273 1.3134857 1.3422787 1.3849711 1.5023350 1.5242691 1.5476208 1.6144798 1.6561869 1.6797550 1.7050257 1.7602126 1.8056184 1.8603154 1.9007792 1.9934335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.24000 0.38000 3142 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846208 -3.3846203 -3.3804565 -3.3804559 -3.3761771 -3.3761763 -2.0033464 -2.0033390 -2.0031903 -2.0031591 -2.0029480 -2.0029322 -2.0022974 -2.0022820 -2.0021537 -2.0020823 -1.4537619 -0.4235918 -0.3785333 -0.3692973 -0.2174410 -0.2077068 0.2133779 0.2191037 0.3261413 0.3275442 0.3463318 0.3625787 0.3992823 0.4075494 0.4282213 0.4516032 0.4622384 0.4681106 0.5332148 0.5580238 0.6034723 0.6080012 0.7962514 0.8445075 0.8652508 0.9209634 0.9810944 1.0246760 1.0793562 1.0905615 1.1240670 1.1404398 1.1500113 1.2062848 1.2089341 1.2123255 1.2352080 1.2729346 1.2847740 1.3161068 1.3274656 1.3992701 1.5127236 1.5281644 1.5607733 1.6125966 1.6534317 1.6871752 1.6954587 1.7561787 1.8066483 1.8679384 1.8983800 1.9805231 1.9967115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.26000 0.38000 3143 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848629 -3.3846457 -3.3804350 -3.3802219 -3.3761996 -3.3761529 -2.0033679 -2.0033426 -2.0031881 -2.0031629 -2.0029592 -2.0029273 -2.0023126 -2.0022965 -2.0021635 -2.0020830 -1.4534956 -0.4215296 -0.3821258 -0.3687699 -0.2162573 -0.2070470 0.2137469 0.2150599 0.3253471 0.3279813 0.3469132 0.3655159 0.3979004 0.4067682 0.4254053 0.4505247 0.4638101 0.4696885 0.5273450 0.5500501 0.5976457 0.6038445 0.8053831 0.8461966 0.8625724 0.9338662 0.9829369 1.0192349 1.0843412 1.1007013 1.1193898 1.1428474 1.1571587 1.2072205 1.2092820 1.2131513 1.2405710 1.2789649 1.2890707 1.3089730 1.3242700 1.4134365 1.5114106 1.5295726 1.5622064 1.6156147 1.6669284 1.6725669 1.7137269 1.7553983 1.8075674 1.8750017 1.8935845 1.9601791 1.9863032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.38000 3144 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850699 -3.3846678 -3.3804172 -3.3800209 -3.3762189 -3.3761327 -2.0033723 -2.0033500 -2.0031871 -2.0031706 -2.0029558 -2.0029394 -2.0023273 -2.0023104 -2.0021660 -2.0020961 -1.4532680 -0.4190687 -0.3858059 -0.3684111 -0.2158109 -0.2059164 0.2112368 0.2148772 0.3237847 0.3291567 0.3468801 0.3679721 0.3966681 0.4066860 0.4229166 0.4499074 0.4641554 0.4718853 0.5224595 0.5432184 0.5912196 0.6002637 0.8138429 0.8502335 0.8627700 0.9454159 0.9828402 1.0085254 1.0828250 1.1064919 1.1256871 1.1517244 1.1629102 1.2052287 1.2079688 1.2158476 1.2407210 1.2818135 1.2919261 1.3052412 1.3305862 1.4249944 1.5012297 1.5280248 1.5547075 1.6260403 1.6622438 1.6920200 1.7305731 1.7580508 1.8102789 1.8765104 1.8892157 1.9400083 1.9716400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.30000 0.38000 3145 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852407 -3.3846859 -3.3804025 -3.3798562 -3.3762342 -3.3761163 -2.0033838 -2.0033483 -2.0031837 -2.0031674 -2.0029631 -2.0029364 -2.0023379 -2.0023189 -2.0021685 -2.0020829 -1.4530824 -0.4162801 -0.3895282 -0.3681817 -0.2158432 -0.2045958 0.2084990 0.2157272 0.3224164 0.3303385 0.3463216 0.3698348 0.3956644 0.4072555 0.4206778 0.4497922 0.4635983 0.4740232 0.5188001 0.5378954 0.5844378 0.5974929 0.8205846 0.8562364 0.8662518 0.9526964 0.9817320 0.9957923 1.0811987 1.1095836 1.1373616 1.1623674 1.1671141 1.2019559 1.2066670 1.2162984 1.2376678 1.2735131 1.2936565 1.3181327 1.3405424 1.4309638 1.4860083 1.5243450 1.5463537 1.6390961 1.6587970 1.7189966 1.7444679 1.7642867 1.8147451 1.8699598 1.8831767 1.9284325 1.9552550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.32000 0.38000 3146 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853709 -3.3846996 -3.3803908 -3.3797304 -3.3762462 -3.3761034 -2.0033814 -2.0033495 -2.0031820 -2.0031683 -2.0029666 -2.0029314 -2.0023756 -2.0023013 -2.0021804 -2.0020786 -1.4529410 -0.4132634 -0.3932184 -0.3680454 -0.2160737 -0.2033836 0.2064651 0.2165098 0.3213698 0.3314968 0.3454151 0.3710985 0.3949158 0.4083735 0.4186168 0.4501492 0.4624859 0.4756204 0.5164463 0.5342173 0.5780617 0.5954893 0.8247898 0.8641380 0.8724181 0.9511462 0.9810319 0.9859573 1.0823482 1.1136841 1.1476026 1.1646875 1.1751570 1.2009284 1.2052989 1.2134019 1.2347844 1.2628942 1.2970685 1.3336174 1.3541683 1.4293552 1.4678949 1.5216099 1.5400851 1.6478928 1.6643017 1.7407317 1.7567433 1.7737496 1.8190795 1.8619179 1.8702466 1.9271920 1.9416339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.38000 3147 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854589 -3.3847090 -3.3803832 -3.3796454 -3.3762544 -3.3760948 -2.0033910 -2.0033504 -2.0031823 -2.0031694 -2.0029772 -2.0029387 -2.0023905 -2.0022955 -2.0021840 -2.0020824 -1.4528457 -0.4102086 -0.3967086 -0.3679723 -0.2163146 -0.2024806 0.2051303 0.2170882 0.3206792 0.3325313 0.3444358 0.3718498 0.3944144 0.4098253 0.4167124 0.4508277 0.4611683 0.4765510 0.5152131 0.5320911 0.5730007 0.5941824 0.8268132 0.8717068 0.8808748 0.9409045 0.9805816 0.9817360 1.0859329 1.1196678 1.1490946 1.1657235 1.1822949 1.2019515 1.2056799 1.2079280 1.2332573 1.2542227 1.2994515 1.3480998 1.3705631 1.4219502 1.4488085 1.5210351 1.5359929 1.6513521 1.6758693 1.7499075 1.7685791 1.7863800 1.8198205 1.8544877 1.8614220 1.9198618 1.9421712 1.9961629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1063.684 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.62000 0.36000 0.38000 3148 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847139 -3.3803801 -3.3796025 -3.3762587 -3.3760907 -2.0033845 -2.0033708 -2.0031881 -2.0031723 -2.0029817 -2.0029452 -2.0023934 -2.0022977 -2.0021869 -2.0020833 -1.4527978 -0.4077272 -0.3994034 -0.3679414 -0.2164591 -0.2020031 0.2044713 0.2173928 0.3203373 0.3331929 0.3437658 0.3721902 0.3941629 0.4111679 0.4152049 0.4514351 0.4601925 0.4769450 0.5147315 0.5311929 0.5701549 0.5935376 0.8275570 0.8757790 0.8894727 0.9304156 0.9782763 0.9822264 1.0890649 1.1283458 1.1398056 1.1697815 1.1870180 1.1994606 1.2040576 1.2092493 1.2324364 1.2489807 1.3003485 1.3581487 1.3851178 1.4146916 1.4328344 1.5212501 1.5340473 1.6529529 1.6846167 1.7516746 1.7735100 1.8008512 1.8132944 1.8525249 1.8586719 1.9119438 1.9483014 1.9837695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.74000 0.38000 3149 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842456 -3.3841933 -3.3808199 -3.3807688 -3.3765579 -3.3758187 -2.0033163 -2.0032464 -2.0031936 -2.0031581 -2.0031533 -2.0030825 -2.0023290 -2.0022862 -2.0021991 -2.0021267 -1.4581974 -0.4071173 -0.3909052 -0.3539586 -0.2597127 -0.1971323 0.2407624 0.2661687 0.3123724 0.3158596 0.3261573 0.3622220 0.3756483 0.4468318 0.4665764 0.4743143 0.4777387 0.4803400 0.5780514 0.5936126 0.6633310 0.6831163 0.7469404 0.8196587 0.8738253 0.9056148 0.9317881 0.9482262 1.0302714 1.0517778 1.0785334 1.1196262 1.1238373 1.1352053 1.1530596 1.1919722 1.2394325 1.2609663 1.2724913 1.2805627 1.2999989 1.3364242 1.3925723 1.4835920 1.5673409 1.5832937 1.6689853 1.6765712 1.7250986 1.7806029 1.8406257 1.8525909 1.9239123 1.9281988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 952.347 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.76000 0.38000 3150 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844587 -3.3841923 -3.3808178 -3.3805535 -3.3765813 -3.3757962 -2.0033022 -2.0032288 -2.0032043 -2.0031686 -2.0031502 -2.0030735 -2.0023264 -2.0022878 -2.0021912 -2.0021390 -1.4584877 -0.4030894 -0.3923550 -0.3547252 -0.2635723 -0.1955905 0.2383112 0.2694911 0.3116916 0.3151307 0.3293879 0.3648197 0.3724848 0.4480759 0.4670737 0.4773789 0.4811934 0.4830518 0.5822694 0.5879600 0.6650688 0.6858304 0.7422696 0.8194465 0.8738033 0.9009956 0.9341805 0.9570266 1.0283397 1.0450948 1.0701047 1.1118746 1.1248863 1.1406531 1.1624526 1.1867266 1.2249884 1.2587914 1.2729713 1.2789319 1.3021311 1.3431415 1.3834848 1.4805270 1.5737595 1.5885504 1.6670064 1.6791909 1.7164148 1.7656295 1.8301039 1.8552264 1.9053900 1.9299820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.38000 3151 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846615 -3.3841714 -3.3808347 -3.3803493 -3.3766018 -3.3757769 -2.0032911 -2.0032248 -2.0032000 -2.0031705 -2.0031478 -2.0030660 -2.0023133 -2.0022824 -2.0021903 -2.0021377 -1.4587379 -0.3999334 -0.3924630 -0.3561362 -0.2670153 -0.1941784 0.2354549 0.2727318 0.3111457 0.3144730 0.3324113 0.3676436 0.3697909 0.4493989 0.4668606 0.4801247 0.4831861 0.4870202 0.5812270 0.5878201 0.6652549 0.6860483 0.7388915 0.8231743 0.8675093 0.9024611 0.9391658 0.9653426 1.0175749 1.0350709 1.0715302 1.1089485 1.1260830 1.1419850 1.1729928 1.1819208 1.2121832 1.2546712 1.2727622 1.2795805 1.3036212 1.3512156 1.3807914 1.4736954 1.5699143 1.5969839 1.6609297 1.6886021 1.7122046 1.7529317 1.8174123 1.8518075 1.8971409 1.9329711 1.9917059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.38000 3152 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3841545 -3.3808488 -3.3801816 -3.3766190 -3.3757611 -2.0032806 -2.0032248 -2.0031951 -2.0031660 -2.0031538 -2.0030686 -2.0023145 -2.0022836 -2.0021888 -2.0021360 -1.4589438 -0.3990000 -0.3899664 -0.3581740 -0.2699178 -0.1929620 0.2327775 0.2754324 0.3106800 0.3140885 0.3349213 0.3668832 0.3711605 0.4508916 0.4661373 0.4824521 0.4848864 0.4907296 0.5743267 0.5944072 0.6624465 0.6853147 0.7375051 0.8281831 0.8605835 0.9082667 0.9441229 0.9705963 1.0050400 1.0233339 1.0749167 1.1143363 1.1265587 1.1424852 1.1704045 1.1843338 1.2036432 1.2494332 1.2718019 1.2811170 1.3044755 1.3523397 1.3916823 1.4649606 1.5650383 1.5995635 1.6542292 1.6884187 1.7211464 1.7437195 1.8053339 1.8411460 1.9041193 1.9313233 1.9778622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.38000 3153 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849564 -3.3841411 -3.3808600 -3.3800534 -3.3766316 -3.3757492 -2.0032775 -2.0032251 -2.0031959 -2.0031667 -2.0031557 -2.0030814 -2.0023062 -2.0022848 -2.0021961 -2.0021326 -1.4591015 -0.3993554 -0.3859578 -0.3607388 -0.2721778 -0.1919977 0.2305897 0.2774259 0.3103042 0.3139216 0.3368879 0.3648803 0.3739395 0.4525255 0.4650973 0.4842683 0.4864236 0.4937447 0.5679517 0.6019724 0.6560000 0.6854193 0.7376461 0.8296647 0.8598443 0.9157217 0.9478324 0.9695611 0.9909693 1.0196556 1.0762030 1.1208468 1.1276120 1.1434477 1.1660753 1.1841997 1.1997247 1.2441445 1.2709963 1.2827366 1.3042399 1.3489871 1.4111285 1.4570317 1.5571569 1.6003241 1.6473408 1.6802657 1.7349147 1.7395338 1.7946016 1.8355390 1.9145551 1.9237203 1.9691732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.38000 3154 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850429 -3.3841321 -3.3808676 -3.3799665 -3.3766398 -3.3757411 -2.0032616 -2.0032231 -2.0031959 -2.0031712 -2.0031451 -2.0030817 -2.0023074 -2.0022825 -2.0021889 -2.0021319 -1.4592083 -0.3998420 -0.3819239 -0.3635411 -0.2737215 -0.1913295 0.2290601 0.2787081 0.3100493 0.3138598 0.3382853 0.3633947 0.3760737 0.4540983 0.4639785 0.4855184 0.4876454 0.4958738 0.5629972 0.6100093 0.6475614 0.6862149 0.7383783 0.8270367 0.8651899 0.9239937 0.9488295 0.9647898 0.9768987 1.0234130 1.0772329 1.1165724 1.1307636 1.1507966 1.1660507 1.1812371 1.1959911 1.2403403 1.2705151 1.2841809 1.3038418 1.3457519 1.4294220 1.4538013 1.5458644 1.6027369 1.6390051 1.6732269 1.7379712 1.7445406 1.7870343 1.8389175 1.9055172 1.9313935 1.9640501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.38000 3155 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850859 -3.3841269 -3.3808715 -3.3799235 -3.3766442 -3.3757370 -2.0032694 -2.0032220 -2.0031874 -2.0031734 -2.0031352 -2.0030822 -2.0023029 -2.0022817 -2.0021840 -2.0021419 -1.4592622 -0.4001284 -0.3790419 -0.3657593 -0.2745036 -0.1909879 0.2282757 0.2793302 0.3099264 0.3138393 0.3390282 0.3625976 0.3772228 0.4551749 0.4631581 0.4861494 0.4883374 0.4969775 0.5602690 0.6167596 0.6402768 0.6868582 0.7389447 0.8246392 0.8701328 0.9317600 0.9457360 0.9629541 0.9667619 1.0274997 1.0784141 1.1108183 1.1316689 1.1575492 1.1705167 1.1798923 1.1890105 1.2385499 1.2703201 1.2851347 1.3035463 1.3439388 1.4361533 1.4592851 1.5356497 1.6060783 1.6315617 1.6698550 1.7396929 1.7461720 1.7837160 1.8464827 1.8931444 1.9421000 1.9588100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.12000 0.40000 3156 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843076 -3.3828643 -3.3821718 -3.3807384 -3.3763354 -3.3760268 -2.0033258 -2.0032954 -2.0031889 -2.0031360 -2.0030607 -2.0030148 -2.0023055 -2.0022760 -2.0021604 -2.0021081 -1.4557377 -0.4274137 -0.3762442 -0.3600417 -0.2327947 -0.2059800 0.2217317 0.2494298 0.3175506 0.3238501 0.3356083 0.3504752 0.3996757 0.4258580 0.4488034 0.4541403 0.4616300 0.4651713 0.5688641 0.5977412 0.6267102 0.6470815 0.7553898 0.8568945 0.8755367 0.9095272 0.9315343 0.9797822 1.0146779 1.0619892 1.0963253 1.1379483 1.1563462 1.1802889 1.2086229 1.2110220 1.2193774 1.2561686 1.2878877 1.3036668 1.3390753 1.3892716 1.4343067 1.4503610 1.5073108 1.5991334 1.6490872 1.7412674 1.7518354 1.7791361 1.8353252 1.8599672 1.9137304 1.9601843 1.9975397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1321.727 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 813.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.14000 0.40000 3157 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843434 -3.3832136 -3.3818291 -3.3807080 -3.3763016 -3.3760590 -2.0033317 -2.0033154 -2.0031917 -2.0031424 -2.0030463 -2.0030040 -2.0023029 -2.0022844 -2.0021569 -2.0021148 -1.4553648 -0.4281679 -0.3744759 -0.3625188 -0.2296297 -0.2065819 0.2188014 0.2440117 0.3196714 0.3265926 0.3380724 0.3502757 0.4017744 0.4210725 0.4453244 0.4535387 0.4605381 0.4639225 0.5646686 0.5939410 0.6221429 0.6387284 0.7583288 0.8650127 0.8685526 0.9091549 0.9346240 0.9924102 1.0186573 1.0725325 1.0974595 1.1527312 1.1571786 1.1817107 1.2038431 1.2102084 1.2192263 1.2550328 1.2869853 1.3056244 1.3435483 1.3913776 1.4388497 1.4679674 1.5181058 1.6094861 1.6414885 1.7269739 1.7540264 1.7734441 1.8103712 1.8563949 1.9079500 1.9797894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.16000 0.40000 3158 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843787 -3.3835539 -3.3814956 -3.3806771 -3.3762673 -3.3760908 -2.0033229 -2.0033119 -2.0031904 -2.0031405 -2.0030049 -2.0030012 -2.0023043 -2.0022824 -2.0021502 -2.0020953 -1.4550038 -0.4283235 -0.3729616 -0.3652820 -0.2266902 -0.2070392 0.2167067 0.2382956 0.3215170 0.3287805 0.3401114 0.3512210 0.4029865 0.4166844 0.4416642 0.4539987 0.4587301 0.4639960 0.5589399 0.5889439 0.6186961 0.6302755 0.7633008 0.8610488 0.8736849 0.9011658 0.9439551 1.0100962 1.0240994 1.0775105 1.1056696 1.1533222 1.1678320 1.1763992 1.2034708 1.2092874 1.2178995 1.2552423 1.2859660 1.3072602 1.3503426 1.3833681 1.4544305 1.4908374 1.5269520 1.6198891 1.6368691 1.7041888 1.7429228 1.7789233 1.7925557 1.8551849 1.9019624 1.9989983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.347 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.18000 0.40000 3159 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844130 -3.3838814 -3.3811758 -3.3806491 -3.3762358 -3.3761220 -2.0033416 -2.0033370 -2.0032031 -2.0031512 -2.0030046 -2.0029933 -2.0023102 -2.0022857 -2.0021570 -2.0020961 -1.4546601 -0.4278926 -0.3717180 -0.3682995 -0.2240030 -0.2073557 0.2154536 0.2326197 0.3230613 0.3297182 0.3419200 0.3533432 0.4032237 0.4129586 0.4379786 0.4551154 0.4572367 0.4645863 0.5523242 0.5822582 0.6160110 0.6225263 0.7699601 0.8543415 0.8798544 0.8947067 0.9559841 1.0240287 1.0346415 1.0792179 1.1173372 1.1458564 1.1639247 1.1827262 1.2051556 1.2105095 1.2164614 1.2569548 1.2845585 1.3084943 1.3591032 1.3713384 1.4743197 1.5129623 1.5354393 1.6186057 1.6463439 1.6810294 1.7258342 1.7709514 1.7943672 1.8559712 1.8986145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 799.988 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.20000 0.40000 3160 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844449 -3.3841896 -3.3808739 -3.3806218 -3.3762053 -3.3761511 -2.0033411 -2.0033364 -2.0032012 -2.0031589 -2.0029907 -2.0029827 -2.0023078 -2.0022785 -2.0021653 -2.0020910 -1.4543387 -0.4268970 -0.3715568 -0.3707262 -0.2216441 -0.2074842 0.2149795 0.2272356 0.3243118 0.3293832 0.3436786 0.3561678 0.4025245 0.4101534 0.4344394 0.4546062 0.4583619 0.4654035 0.5454669 0.5741650 0.6133718 0.6158630 0.7778589 0.8488508 0.8767040 0.9003103 0.9673253 1.0292417 1.0518175 1.0816153 1.1279890 1.1374828 1.1514469 1.1933872 1.2070150 1.2148325 1.2179008 1.2598978 1.2834298 1.3106348 1.3546612 1.3731776 1.4938999 1.5268661 1.5471001 1.6155226 1.6492855 1.6753225 1.7061906 1.7619701 1.7994856 1.8593959 1.8975925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.22000 0.40000 3161 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844746 -3.3844741 -3.3805972 -3.3805963 -3.3761779 -3.3761773 -2.0033414 -2.0033368 -2.0031954 -2.0031609 -2.0029722 -2.0029392 -2.0023022 -2.0022953 -2.0021635 -2.0020895 -1.4540442 -0.4253695 -0.3749902 -0.3700025 -0.2197523 -0.2073178 0.2151589 0.2223208 0.3251495 0.3284301 0.3451617 0.3591902 0.4011175 0.4083482 0.4311590 0.4533590 0.4607068 0.4665114 0.5388555 0.5655077 0.6091057 0.6111774 0.7865812 0.8454770 0.8708923 0.9117452 0.9762339 1.0300011 1.0664361 1.0866233 1.1248925 1.1409297 1.1433808 1.2010084 1.2080690 1.2134556 1.2279240 1.2640103 1.2831444 1.3132035 1.3393506 1.3867292 1.5086663 1.5312673 1.5562288 1.6159055 1.6432927 1.6868259 1.6932364 1.7559706 1.8023727 1.8653103 1.8969815 1.9912237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.24000 0.40000 3162 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845013 -3.3805739 -3.3803468 -3.3762019 -3.3761522 -2.0033547 -2.0033447 -2.0031921 -2.0031692 -2.0029722 -2.0029365 -2.0022928 -2.0022813 -2.0021640 -2.0020827 -1.4537807 -0.4233525 -0.3785995 -0.3694864 -0.2184799 -0.2067341 0.2158130 0.2180080 0.3250178 0.3279780 0.3461154 0.3620532 0.3994522 0.4073903 0.4281975 0.4523521 0.4624629 0.4682745 0.5328857 0.5571965 0.6031676 0.6079083 0.7957576 0.8448317 0.8665043 0.9242471 0.9820198 1.0253367 1.0732354 1.0954907 1.1183949 1.1424261 1.1499612 1.2058617 1.2089155 1.2117713 1.2369224 1.2698380 1.2844112 1.3150865 1.3250305 1.4011390 1.5127373 1.5319446 1.5557401 1.6149677 1.6579823 1.6716830 1.7132869 1.7528234 1.8042900 1.8722481 1.8948311 1.9708977 1.9913338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.26000 0.40000 3163 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849570 -3.3845248 -3.3805540 -3.3801286 -3.3762228 -3.3761306 -2.0033675 -2.0033468 -2.0031923 -2.0031717 -2.0029604 -2.0029425 -2.0023230 -2.0022979 -2.0021664 -2.0020920 -1.4535517 -0.4208993 -0.3823436 -0.3691458 -0.2178618 -0.2057270 0.2143190 0.2167940 0.3238208 0.3285365 0.3464317 0.3645308 0.3978822 0.4071115 0.4255499 0.4516776 0.4631034 0.4706806 0.5278841 0.5499521 0.5966136 0.6048516 0.8049892 0.8469562 0.8641732 0.9359538 0.9847731 1.0151174 1.0736433 1.1038409 1.1189960 1.1500645 1.1568953 1.2056725 1.2086836 1.2132124 1.2412325 1.2771563 1.2878724 1.3064614 1.3241644 1.4141483 1.5043531 1.5304064 1.5490028 1.6214502 1.6577457 1.6871593 1.7317260 1.7531353 1.8075983 1.8769154 1.8910870 1.9484942 1.9760381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.28000 0.40000 3164 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3845444 -3.3805374 -3.3799448 -3.3762400 -3.3761119 -2.0033753 -2.0033474 -2.0031866 -2.0031640 -2.0029586 -2.0029384 -2.0023225 -2.0023011 -2.0021662 -2.0020867 -1.4533603 -0.4180763 -0.3861780 -0.3689391 -0.2177466 -0.2044730 0.2113735 0.2178206 0.3224341 0.3295183 0.3461267 0.3664994 0.3965677 0.4074511 0.4231684 0.4513702 0.4629129 0.4730565 0.5240803 0.5442670 0.5895442 0.6021987 0.8136168 0.8514516 0.8643276 0.9446076 0.9850306 1.0016702 1.0738430 1.1069100 1.1289217 1.1597979 1.1633067 1.2031001 1.2068550 1.2160580 1.2402313 1.2795607 1.2901995 1.3050851 1.3310068 1.4228340 1.4892782 1.5245345 1.5433044 1.6331568 1.6530300 1.7152528 1.7462031 1.7581574 1.8134395 1.8748098 1.8860349 1.9320475 1.9585593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.30000 0.40000 3165 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852966 -3.3845606 -3.3805244 -3.3797996 -3.3762541 -3.3760972 -2.0033776 -2.0033548 -2.0031865 -2.0031700 -2.0029702 -2.0029355 -2.0023557 -2.0023001 -2.0021703 -2.0020865 -1.4532088 -0.4149730 -0.3900375 -0.3688264 -0.2179060 -0.2032234 0.2091221 0.2187685 0.3212325 0.3307225 0.3452967 0.3679226 0.3955332 0.4083506 0.4209771 0.4514093 0.4622025 0.4748805 0.5215355 0.5404207 0.5824264 0.6000834 0.8205923 0.8579229 0.8671978 0.9469476 0.9839013 0.9889113 1.0772515 1.1091260 1.1408355 1.1635054 1.1718390 1.2008478 1.2053864 1.2159592 1.2366392 1.2704876 1.2935180 1.3177965 1.3412940 1.4241844 1.4709383 1.5193543 1.5387881 1.6433867 1.6563502 1.7397723 1.7556160 1.7685578 1.8204258 1.8668303 1.8749895 1.9295808 1.9415200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.32000 0.40000 3166 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854063 -3.3845723 -3.3805153 -3.3796935 -3.3762642 -3.3760869 -2.0033833 -2.0033589 -2.0031910 -2.0031756 -2.0029842 -2.0029467 -2.0023581 -2.0022942 -2.0021725 -2.0020816 -1.4530992 -0.4117345 -0.3937983 -0.3687730 -0.2181465 -0.2021906 0.2075509 0.2195087 0.3203375 0.3320442 0.3441428 0.3688491 0.3947915 0.4096692 0.4189368 0.4517323 0.4612337 0.4760027 0.5200614 0.5384236 0.5760492 0.5985552 0.8250786 0.8656366 0.8725187 0.9408072 0.9796240 0.9835752 1.0839053 1.1127904 1.1484990 1.1635804 1.1781970 1.2004035 1.2063038 1.2121081 1.2338964 1.2608513 1.2966338 1.3327708 1.3550144 1.4181580 1.4513153 1.5186422 1.5342069 1.6480489 1.6684087 1.7534928 1.7625449 1.7827760 1.8249474 1.8561448 1.8668711 1.9251950 1.9392008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 772.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.40000 3167 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854719 -3.3845792 -3.3805094 -3.3796297 -3.3762704 -3.3760800 -2.0033818 -2.0033589 -2.0031859 -2.0031719 -2.0029836 -2.0029452 -2.0023710 -2.0022970 -2.0021737 -2.0020824 -1.4530330 -0.4087165 -0.3971221 -0.3687519 -0.2183385 -0.2015170 0.2066276 0.2199722 0.3197940 0.3332201 0.3430280 0.3693569 0.3943424 0.4111165 0.4171539 0.4521511 0.4603526 0.4765402 0.5193401 0.5378322 0.5714463 0.5976347 0.8272862 0.8713999 0.8801263 0.9303873 0.9746202 0.9836289 1.0904810 1.1198292 1.1435282 1.1663931 1.1838182 1.1995824 1.2042934 1.2123540 1.2327613 1.2537531 1.2985177 1.3457208 1.3701744 1.4090016 1.4328578 1.5212111 1.5297092 1.6505150 1.6814725 1.7535498 1.7696305 1.7967071 1.8216314 1.8529584 1.8635090 1.9159903 1.9506182 1.9942447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.36000 0.40000 3168 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854941 -3.3845816 -3.3805073 -3.3796083 -3.3762720 -3.3760771 -2.0033624 -2.0033619 -2.0031794 -2.0031609 -2.0029886 -2.0029430 -2.0023592 -2.0023052 -2.0021541 -2.0020715 -1.4530108 -0.4071758 -0.3987634 -0.3687466 -0.2184102 -0.2012834 0.2063229 0.2201292 0.3196119 0.3337301 0.3425310 0.3695156 0.3941896 0.4119089 0.4162763 0.4523568 0.4599789 0.4766976 0.5191238 0.5377993 0.5697308 0.5973270 0.8279176 0.8732893 0.8847955 0.9246886 0.9728951 0.9837728 1.0930260 1.1292752 1.1332791 1.1685405 1.1882920 1.1977521 1.2010846 1.2148840 1.2324286 1.2509717 1.2991362 1.3516559 1.3786085 1.4042952 1.4233211 1.5242888 1.5262898 1.6514066 1.6875641 1.7513272 1.7719397 1.8074927 1.8131930 1.8540062 1.8635248 1.9125272 1.9586666 1.9843566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.40000 3169 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841314 -3.3840740 -3.3809414 -3.3808855 -3.3765314 -3.3758431 -2.0033147 -2.0032533 -2.0031915 -2.0031630 -2.0031595 -2.0030678 -2.0023378 -2.0022821 -2.0022039 -2.0021245 -1.4578902 -0.4111448 -0.3893029 -0.3535104 -0.2553488 -0.1987895 0.2422555 0.2623843 0.3131951 0.3164972 0.3242663 0.3597380 0.3789968 0.4453792 0.4655308 0.4710792 0.4736325 0.4790638 0.5759424 0.5985397 0.6589489 0.6803592 0.7496731 0.8213430 0.8709316 0.9096888 0.9287195 0.9391742 1.0246720 1.0637167 1.0952671 1.1250259 1.1262871 1.1323416 1.1529189 1.1969787 1.2507765 1.2590998 1.2741088 1.2829671 1.2995315 1.3330716 1.4053360 1.4789078 1.5440236 1.5810108 1.6647586 1.6773216 1.7358282 1.7981449 1.8391550 1.8635544 1.9313186 1.9462857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.40000 3170 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843585 -3.3840739 -3.3809387 -3.3806571 -3.3765571 -3.3758194 -2.0033207 -2.0032452 -2.0032064 -2.0031672 -2.0031537 -2.0030748 -2.0023370 -2.0022841 -2.0022027 -2.0021362 -1.4581786 -0.4069839 -0.3911226 -0.3542658 -0.2590551 -0.1972734 0.2410301 0.2653321 0.3124039 0.3163903 0.3257347 0.3624412 0.3756151 0.4465456 0.4665151 0.4742842 0.4776931 0.4810041 0.5791229 0.5929658 0.6612334 0.6828436 0.7462957 0.8201126 0.8722720 0.9008022 0.9327617 0.9474244 1.0314534 1.0530681 1.0824154 1.1190723 1.1249371 1.1407323 1.1591707 1.1917107 1.2382633 1.2603187 1.2708921 1.2811333 1.3001737 1.3393446 1.3940393 1.4764855 1.5576203 1.5821753 1.6672238 1.6780076 1.7256421 1.7828702 1.8426016 1.8541164 1.9147601 1.9404253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 639.433 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.04000 0.76000 0.40000 3171 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845782 -3.3840521 -3.3809571 -3.3804362 -3.3765789 -3.3757984 -2.0033032 -2.0032298 -2.0032043 -2.0031712 -2.0031522 -2.0030729 -2.0023344 -2.0022825 -2.0021925 -2.0021374 -1.4584321 -0.4028778 -0.3923836 -0.3556574 -0.2624388 -0.1958372 0.2388038 0.2686894 0.3118195 0.3158411 0.3277402 0.3655177 0.3725087 0.4477828 0.4667727 0.4772270 0.4805092 0.4839712 0.5834493 0.5863311 0.6624431 0.6828965 0.7432447 0.8228499 0.8685809 0.8971860 0.9388237 0.9571418 1.0300893 1.0421167 1.0761172 1.1126847 1.1239023 1.1459491 1.1711450 1.1859542 1.2242348 1.2579489 1.2710448 1.2807842 1.3011830 1.3489549 1.3869248 1.4704169 1.5595001 1.5893139 1.6659690 1.6865045 1.7182416 1.7699262 1.8340709 1.8519200 1.8964274 1.9417877 1.9925717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.40000 3172 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847640 -3.3840329 -3.3809729 -3.3802497 -3.3765978 -3.3757808 -2.0032870 -2.0032289 -2.0032034 -2.0031736 -2.0031615 -2.0030699 -2.0023274 -2.0022903 -2.0021935 -2.0021365 -1.4586462 -0.3997314 -0.3922457 -0.3576782 -0.2653767 -0.1945524 0.2363959 0.2717449 0.3114132 0.3152650 0.3297282 0.3686436 0.3698344 0.4492285 0.4664292 0.4798040 0.4822250 0.4875094 0.5788567 0.5893801 0.6614339 0.6815019 0.7413763 0.8279553 0.8610015 0.9009585 0.9446070 0.9664860 1.0211510 1.0276509 1.0788116 1.1128242 1.1233598 1.1481456 1.1747324 1.1851753 1.2124145 1.2536116 1.2710050 1.2819861 1.3017445 1.3552246 1.3899602 1.4620124 1.5567588 1.5952142 1.6616930 1.6916322 1.7214737 1.7598376 1.8206713 1.8437049 1.8940465 1.9412956 1.9761170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.40000 3173 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849118 -3.3840176 -3.3809859 -3.3801012 -3.3766124 -3.3757669 -2.0032832 -2.0032274 -2.0032022 -2.0031657 -2.0031559 -2.0030792 -2.0023209 -2.0022779 -2.0021981 -2.0021312 -1.4588169 -0.3987593 -0.3896124 -0.3602588 -0.2677639 -0.1934824 0.2342529 0.2741661 0.3111697 0.3147589 0.3315238 0.3673292 0.3718305 0.4509095 0.4656242 0.4819099 0.4836353 0.4905766 0.5719396 0.5962199 0.6566972 0.6808462 0.7408553 0.8306354 0.8579243 0.9077329 0.9492096 0.9723782 1.0064835 1.0191666 1.0808236 1.1187871 1.1247556 1.1470070 1.1704878 1.1885632 1.2045081 1.2486772 1.2707053 1.2839774 1.3016354 1.3536402 1.4057164 1.4538563 1.5511404 1.5988510 1.6568125 1.6847476 1.7369501 1.7534554 1.8052024 1.8366949 1.9015927 1.9349981 1.9633978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1109.375 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.82000 0.40000 3174 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850192 -3.3840063 -3.3809954 -3.3799936 -3.3766230 -3.3757567 -2.0032754 -2.0032255 -2.0031997 -2.0031721 -2.0031504 -2.0030790 -2.0023188 -2.0022731 -2.0021978 -2.0021276 -1.4589411 -0.3989638 -0.3857094 -0.3632063 -0.2695204 -0.1926792 0.2326076 0.2758591 0.3110670 0.3143277 0.3330099 0.3655125 0.3742909 0.4526964 0.4645393 0.4834695 0.4848295 0.4928293 0.5661638 0.6039457 0.6488523 0.6814568 0.7411563 0.8278555 0.8626878 0.9159170 0.9515045 0.9716141 0.9907112 1.0206268 1.0804324 1.1202241 1.1288306 1.1478257 1.1695480 1.1873192 1.1995343 1.2442116 1.2703279 1.2862504 1.3010710 1.3499055 1.4238180 1.4502214 1.5419969 1.6020656 1.6511533 1.6752599 1.7475345 1.7547739 1.7910469 1.8382534 1.9063460 1.9261305 1.9569256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.40000 3175 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850839 -3.3839990 -3.3810009 -3.3799282 -3.3766293 -3.3757506 -2.0032681 -2.0032238 -2.0031953 -2.0031758 -2.0031433 -2.0030695 -2.0023138 -2.0022724 -2.0021819 -2.0021338 -1.4590166 -0.3992784 -0.3821354 -0.3660086 -0.2705933 -0.1921815 0.2315825 0.2768441 0.3110605 0.3140099 0.3340204 0.3643353 0.3759026 0.4542424 0.4634798 0.4844333 0.4856815 0.4941667 0.5623143 0.6117011 0.6403476 0.6823410 0.7416370 0.8241621 0.8691819 0.9249834 0.9490197 0.9680514 0.9795725 1.0263909 1.0792024 1.1174822 1.1277741 1.1576918 1.1712870 1.1848232 1.1933109 1.2417656 1.2701670 1.2878470 1.3006367 1.3470575 1.4307802 1.4589649 1.5306290 1.6061386 1.6441224 1.6691242 1.7486372 1.7614002 1.7818552 1.8477833 1.8959377 1.9296452 1.9521219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 916.498 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.86000 0.40000 3176 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851051 -3.3839963 -3.3810037 -3.3799071 -3.3766315 -3.3757481 -2.0032661 -2.0032248 -2.0031806 -2.0031735 -2.0031279 -2.0030775 -2.0023201 -2.0022816 -2.0021773 -2.0021403 -1.4590419 -0.3994033 -0.3805143 -0.3673517 -0.2709538 -0.1920131 0.2312336 0.2771692 0.3110727 0.3138887 0.3343837 0.3639190 0.3764628 0.4549095 0.4629893 0.4847493 0.4859924 0.4946004 0.5609596 0.6159780 0.6357223 0.6827193 0.7418449 0.8226881 0.8719921 0.9312233 0.9442234 0.9671142 0.9755024 1.0294127 1.0784732 1.1153683 1.1272582 1.1630264 1.1736079 1.1839340 1.1882086 1.2408809 1.2699625 1.2887905 1.3001916 1.3459733 1.4309290 1.4667847 1.5241555 1.6083893 1.6401386 1.6673515 1.7494449 1.7628208 1.7789866 1.8554591 1.8868779 1.9338917 1.9490835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.12000 0.42000 3177 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841871 -3.3830260 -3.3820131 -3.3808604 -3.3763050 -3.3760563 -2.0033269 -2.0033039 -2.0031901 -2.0031396 -2.0030502 -2.0030186 -2.0023152 -2.0022876 -2.0021646 -2.0021077 -1.4555717 -0.4293143 -0.3751399 -0.3596686 -0.2313073 -0.2062960 0.2199049 0.2461177 0.3209665 0.3256697 0.3365002 0.3483487 0.4029032 0.4233833 0.4477987 0.4523756 0.4590346 0.4642027 0.5697565 0.5988328 0.6253010 0.6436586 0.7527756 0.8593656 0.8754181 0.9021439 0.9364053 0.9844502 1.0148810 1.0678200 1.1043613 1.1470766 1.1507636 1.1821168 1.2018505 1.2115326 1.2197569 1.2494755 1.2877402 1.3041261 1.3381098 1.3953714 1.4315349 1.4676991 1.5232336 1.6015978 1.6348561 1.7255276 1.7462931 1.7717335 1.8180476 1.8629691 1.9116886 1.9705315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 613.817 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.14000 0.42000 3178 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842227 -3.3833716 -3.3816737 -3.3808285 -3.3762706 -3.3760885 -2.0033240 -2.0033062 -2.0031918 -2.0031287 -2.0030331 -2.0030082 -2.0022994 -2.0022757 -2.0021540 -2.0020988 -1.4552332 -0.4296424 -0.3736278 -0.3621922 -0.2285744 -0.2067217 0.2178183 0.2409658 0.3223564 0.3282944 0.3384332 0.3488697 0.4045091 0.4187256 0.4444876 0.4525730 0.4583883 0.4631458 0.5647498 0.5949024 0.6213042 0.6352617 0.7565873 0.8675791 0.8689230 0.9024422 0.9362108 0.9992406 1.0223945 1.0788120 1.1039262 1.1497023 1.1607911 1.1781953 1.2008513 1.2094255 1.2188253 1.2489617 1.2865919 1.3055551 1.3431721 1.3912011 1.4434144 1.4901549 1.5315636 1.6133672 1.6316181 1.7010758 1.7445605 1.7712704 1.7974456 1.8602636 1.9034914 1.9901404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 266.663 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.16000 0.42000 3179 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842572 -3.3837056 -3.3813467 -3.3807990 -3.3762381 -3.3761202 -2.0033428 -2.0033209 -2.0031971 -2.0031379 -2.0030109 -2.0030080 -2.0023018 -2.0022806 -2.0021530 -2.0020960 -1.4549086 -0.4293653 -0.3723838 -0.3650223 -0.2260585 -0.2070083 0.2165935 0.2356544 0.3234481 0.3298323 0.3401644 0.3505691 0.4051066 0.4146246 0.4410053 0.4538328 0.4573256 0.4631525 0.5584474 0.5894257 0.6181590 0.6275014 0.7621957 0.8606086 0.8775964 0.8963911 0.9436343 1.0143992 1.0328520 1.0827708 1.1109065 1.1446045 1.1676100 1.1748828 1.2026580 1.2076492 1.2178338 1.2501840 1.2853343 1.3067717 1.3509671 1.3805144 1.4622610 1.5125290 1.5393021 1.6143032 1.6420757 1.6765950 1.7280879 1.7737323 1.7882800 1.8593175 1.8976545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 397.648 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.18000 0.42000 3180 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842898 -3.3840238 -3.3810343 -3.3807709 -3.3762075 -3.3761496 -2.0033409 -2.0033260 -2.0031966 -2.0031483 -2.0029951 -2.0029886 -2.0022945 -2.0022726 -2.0021509 -2.0020901 -1.4546025 -0.4285004 -0.3714091 -0.3681287 -0.2238196 -0.2071226 0.2161729 0.2304726 0.3242333 0.3299923 0.3419832 0.3530973 0.4046343 0.4114144 0.4375331 0.4552501 0.4568967 0.4638096 0.5516446 0.5820096 0.6157534 0.6207561 0.7691969 0.8538313 0.8827689 0.8932013 0.9549229 1.0262122 1.0452050 1.0830588 1.1217863 1.1373710 1.1551141 1.1859257 1.2065428 1.2098052 1.2166768 1.2528451 1.2840980 1.3084694 1.3614212 1.3672718 1.4825290 1.5277797 1.5485750 1.6137539 1.6442568 1.6707902 1.7074550 1.7663418 1.7926094 1.8605568 1.8950882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1103.270 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.880 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.20000 0.42000 3181 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843210 -3.3843205 -3.3807448 -3.3807442 -3.3761785 -3.3761780 -2.0033403 -2.0033344 -2.0031979 -2.0031594 -2.0029805 -2.0029771 -2.0022947 -2.0022863 -2.0021642 -2.0020931 -1.4543194 -0.4270760 -0.3714829 -0.3706877 -0.2219701 -0.2069803 0.2164226 0.2256523 0.3246314 0.3293080 0.3437203 0.3559415 0.4031622 0.4093500 0.4342210 0.4546287 0.4589971 0.4649278 0.5449456 0.5734191 0.6135969 0.6147124 0.7772004 0.8485243 0.8774932 0.9025869 0.9660897 1.0327922 1.0554393 1.0857420 1.1269714 1.1348730 1.1443145 1.1948520 1.2076403 1.2149913 1.2188132 1.2563949 1.2830518 1.3105049 1.3521634 1.3744353 1.5000853 1.5326719 1.5544745 1.6182368 1.6342982 1.6849215 1.6925037 1.7586852 1.7971609 1.8643300 1.8944877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.22000 0.42000 3182 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845920 -3.3843490 -3.3807205 -3.3804802 -3.3762038 -3.3761515 -2.0033410 -2.0033373 -2.0031948 -2.0031599 -2.0029828 -2.0029412 -2.0022958 -2.0022841 -2.0021676 -2.0020848 -1.4540632 -0.4251308 -0.3750535 -0.3701901 -0.2206434 -0.2064777 0.2170785 0.2214448 0.3244393 0.3286064 0.3450500 0.3587279 0.4011799 0.4082676 0.4311648 0.4538445 0.4609916 0.4667548 0.5388177 0.5647824 0.6087220 0.6113539 0.7859010 0.8455682 0.8719838 0.9145453 0.9752645 1.0314041 1.0615607 1.0921777 1.1208879 1.1394497 1.1452415 1.2019592 1.2076346 1.2130150 1.2298473 1.2609074 1.2829943 1.3129258 1.3364236 1.3886387 1.5101343 1.5316266 1.5509196 1.6148587 1.6506811 1.6706930 1.7126671 1.7531083 1.8002624 1.8699682 1.8940981 1.9837140 1.9969756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.24000 0.42000 3183 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848336 -3.3843743 -3.3806993 -3.3802457 -3.3762265 -3.3761278 -2.0033463 -2.0033446 -2.0031934 -2.0031706 -2.0029811 -2.0029485 -2.0023125 -2.0022822 -2.0021719 -2.0020878 -1.4538372 -0.4227139 -0.3788075 -0.3698763 -0.2199029 -0.2055807 0.2166764 0.2192147 0.3235176 0.3284990 0.3457862 0.3612096 0.3992267 0.4078581 0.4283951 0.4532799 0.4619630 0.4693077 0.5336192 0.5570123 0.6023211 0.6089528 0.7950305 0.8454346 0.8680713 0.9262148 0.9814671 1.0224127 1.0633299 1.1010639 1.1173966 1.1444531 1.1538485 1.2050037 1.2088890 1.2108937 1.2385876 1.2670346 1.2844201 1.3133242 1.3234393 1.4025445 1.5058017 1.5300906 1.5421962 1.6191590 1.6527629 1.6837421 1.7325627 1.7509135 1.8040057 1.8753233 1.8922124 1.9603344 1.9814965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.26000 0.42000 3184 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850417 -3.3843954 -3.3806808 -3.3800440 -3.3762455 -3.3761082 -2.0033708 -2.0033438 -2.0031909 -2.0031672 -2.0029634 -2.0029423 -2.0023223 -2.0023006 -2.0021668 -2.0020883 -1.4536444 -0.4198876 -0.3827017 -0.3697026 -0.2196699 -0.2043961 0.2140056 0.2200181 0.3222042 0.3290052 0.3458693 0.3632577 0.3975360 0.4080195 0.4258872 0.4529584 0.4621286 0.4719240 0.5296068 0.5507589 0.5952815 0.6066322 0.8042467 0.8480368 0.8660229 0.9356509 0.9841760 1.0091278 1.0639878 1.1083308 1.1210140 1.1516659 1.1633471 1.2030861 1.2075898 1.2139930 1.2419324 1.2752400 1.2868949 1.3043757 1.3244403 1.4135593 1.4913575 1.5218683 1.5395203 1.6295734 1.6470786 1.7115054 1.7477567 1.7546489 1.8104994 1.8763932 1.8887999 1.9391884 1.9636195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.28000 0.42000 3185 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852114 -3.3844131 -3.3806654 -3.3798792 -3.3762617 -3.3760912 -2.0033788 -2.0033511 -2.0031926 -2.0031725 -2.0029680 -2.0029408 -2.0023204 -2.0023070 -2.0021612 -2.0020858 -1.4534873 -0.4167332 -0.3866768 -0.3696254 -0.2197650 -0.2031298 0.2116352 0.2211179 0.3208956 0.3299697 0.3453234 0.3648163 0.3961710 0.4087248 0.4235841 0.4528647 0.4617981 0.4740146 0.5268519 0.5464632 0.5878163 0.6045885 0.8128935 0.8529411 0.8660769 0.9403702 0.9836635 0.9951272 1.0683295 1.1102490 1.1324539 1.1574715 1.1717538 1.2003947 1.2057658 1.2165856 1.2399551 1.2767759 1.2885520 1.3054439 1.3314416 1.4182571 1.4731587 1.5132643 1.5383965 1.6405034 1.6480881 1.7347654 1.7587011 1.7647206 1.8196976 1.8697904 1.8816073 1.9303072 1.9454222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.30000 0.42000 3186 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853419 -3.3844269 -3.3806544 -3.3797535 -3.3762738 -3.3760789 -2.0033765 -2.0033596 -2.0031934 -2.0031767 -2.0029862 -2.0029492 -2.0023443 -2.0023043 -2.0021646 -2.0020908 -1.4533678 -0.4133705 -0.3906338 -0.3696054 -0.2200022 -0.2019918 0.2098737 0.2220484 0.3198050 0.3312895 0.3442572 0.3659016 0.3951366 0.4098944 0.4214255 0.4529539 0.4611849 0.4753789 0.5251616 0.5443511 0.5804747 0.6029649 0.8199405 0.8596335 0.8682748 0.9380865 0.9798489 0.9855632 1.0775068 1.1116534 1.1431159 1.1612204 1.1756278 1.1986642 1.2063634 1.2160815 1.2360466 1.2677079 1.2928473 1.3178410 1.3418852 1.4145936 1.4535174 1.5103282 1.5357011 1.6460435 1.6589950 1.7501617 1.7632360 1.7803396 1.8282622 1.8578242 1.8739418 1.9299025 1.9355338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.42000 3187 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854297 -3.3844364 -3.3806467 -3.3796678 -3.3762821 -3.3760703 -2.0033789 -2.0033658 -2.0031925 -2.0031783 -2.0029878 -2.0029513 -2.0023483 -2.0022937 -2.0021646 -2.0020902 -1.4532873 -0.4100358 -0.3943535 -0.3696108 -0.2202370 -0.2011449 0.2087251 0.2226957 0.3190409 0.3327631 0.3429246 0.3665732 0.3944386 0.4113376 0.4194452 0.4531528 0.4605348 0.4760838 0.5242059 0.5441724 0.5741597 0.6018433 0.8245221 0.8668478 0.8723195 0.9299725 0.9726858 0.9837633 1.0890721 1.1146565 1.1450618 1.1633218 1.1791716 1.1974261 1.2066597 1.2153288 1.2336188 1.2594393 1.2958231 1.3318044 1.3552528 1.4053706 1.4341723 1.5120356 1.5322211 1.6489663 1.6742872 1.7554543 1.7648765 1.7935943 1.8297565 1.8521505 1.8704412 1.9202781 1.9482702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 808.602 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.151 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.42000 3188 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854733 -3.3844412 -3.3806425 -3.3796250 -3.3762854 -3.3760654 -2.0033782 -2.0033482 -2.0031837 -2.0031648 -2.0029931 -2.0029456 -2.0023582 -2.0022961 -2.0021668 -2.0020780 -1.4532469 -0.4074437 -0.3971349 -0.3696191 -0.2203767 -0.2006954 0.2081619 0.2230233 0.3186502 0.3338896 0.3418604 0.3668908 0.3940859 0.4125876 0.4179713 0.4533241 0.4601012 0.4763615 0.5237588 0.5448371 0.5702373 0.6012749 0.8266241 0.8708938 0.8774621 0.9220138 0.9684185 0.9836503 1.0970444 1.1223309 1.1355736 1.1653306 1.1862416 1.1969573 1.2002052 1.2187711 1.2328256 1.2543671 1.2974110 1.3419960 1.3673466 1.3969193 1.4192029 1.5147582 1.5293700 1.6505082 1.6871264 1.7485940 1.7692833 1.8051507 1.8209084 1.8531019 1.8725699 1.9158189 1.9647384 1.9920296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1280.048 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.70000 0.42000 3189 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840117 -3.3839485 -3.3810693 -3.3810083 -3.3765039 -3.3758699 -2.0033173 -2.0032585 -2.0031928 -2.0031629 -2.0031497 -2.0030515 -2.0023392 -2.0022856 -2.0022092 -2.0021254 -1.4575897 -0.4150520 -0.3875498 -0.3530714 -0.2513478 -0.2002397 0.2419213 0.2593218 0.3141677 0.3165799 0.3244029 0.3571401 0.3825172 0.4439844 0.4639907 0.4677640 0.4694531 0.4779701 0.5751327 0.6031034 0.6541989 0.6782491 0.7503733 0.8229647 0.8698452 0.9152639 0.9219990 0.9340484 1.0174055 1.0766847 1.1111295 1.1227467 1.1236790 1.1405740 1.1565082 1.2013767 1.2527895 1.2568383 1.2818524 1.2852558 1.3021976 1.3304472 1.4185936 1.4747727 1.5200820 1.5766978 1.6584302 1.6778955 1.7464916 1.8167017 1.8331521 1.8773362 1.9392677 1.9657839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.72000 0.42000 3190 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842505 -3.3839494 -3.3810658 -3.3807678 -3.3765308 -3.3758447 -2.0033205 -2.0032536 -2.0032066 -2.0031563 -2.0031530 -2.0030674 -2.0023342 -2.0022864 -2.0022081 -2.0021402 -1.4578715 -0.4109892 -0.3895206 -0.3538089 -0.2548344 -0.1987937 0.2424158 0.2614878 0.3132500 0.3169656 0.3240818 0.3599060 0.3789519 0.4450331 0.4652887 0.4710595 0.4738127 0.4797030 0.5771940 0.5977433 0.6569017 0.6803830 0.7485766 0.8218757 0.8696009 0.9031823 0.9302426 0.9392693 1.0264188 1.0659822 1.0976384 1.1195413 1.1284232 1.1424000 1.1591110 1.1965074 1.2498941 1.2582546 1.2726458 1.2833620 1.2993762 1.3361634 1.4061528 1.4722018 1.5358563 1.5780570 1.6635213 1.6774381 1.7358233 1.8011121 1.8396857 1.8669452 1.9259868 1.9539829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.74000 0.42000 3191 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844870 -3.3839261 -3.3810860 -3.3805309 -3.3765548 -3.3758214 -2.0033215 -2.0032455 -2.0032067 -2.0031665 -2.0031539 -2.0030736 -2.0023368 -2.0022850 -2.0022026 -2.0021359 -1.4581234 -0.4067060 -0.3911853 -0.3551742 -0.2580926 -0.1973744 0.2412228 0.2647017 0.3125656 0.3168306 0.3245659 0.3630360 0.3756245 0.4461201 0.4659420 0.4741672 0.4775446 0.4817709 0.5804912 0.5909893 0.6588023 0.6802756 0.7465917 0.8238510 0.8677571 0.8943476 0.9384650 0.9484367 1.0324506 1.0542561 1.0852920 1.1150409 1.1226851 1.1523190 1.1687895 1.1907264 1.2376024 1.2594021 1.2688057 1.2825391 1.2993588 1.3459934 1.3961450 1.4665326 1.5430038 1.5835177 1.6686675 1.6824692 1.7256475 1.7877711 1.8427127 1.8573728 1.9030893 1.9516296 1.9963680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.42000 3192 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839059 -3.3811036 -3.3803263 -3.3765751 -3.3758020 -2.0033068 -2.0032405 -2.0032089 -2.0031668 -2.0031540 -2.0030738 -2.0023387 -2.0022840 -2.0022033 -2.0021363 -1.4583409 -0.4025312 -0.3922600 -0.3571668 -0.2610014 -0.1960562 0.2393450 0.2680380 0.3121098 0.3163384 0.3255614 0.3663332 0.3726083 0.4474327 0.4660086 0.4769670 0.4798400 0.4846752 0.5831572 0.5854614 0.6592595 0.6783223 0.7450006 0.8287153 0.8606277 0.8945656 0.9454442 0.9595045 1.0301183 1.0393289 1.0832958 1.1111327 1.1210173 1.1567523 1.1774144 1.1862652 1.2240047 1.2568653 1.2688351 1.2829575 1.2995752 1.3561061 1.3925927 1.4583479 1.5440790 1.5902211 1.6675754 1.6928430 1.7214214 1.7771861 1.8340584 1.8505436 1.8892612 1.9505173 1.9792242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.42000 3193 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848574 -3.3838881 -3.3811182 -3.3801586 -3.3765917 -3.3757859 -2.0032870 -2.0032311 -2.0031996 -2.0031613 -2.0031548 -2.0030653 -2.0023279 -2.0022810 -2.0021892 -2.0021330 -1.4585199 -0.3993841 -0.3919124 -0.3597389 -0.2634526 -0.1949093 0.2374339 0.2709118 0.3118753 0.3156747 0.3268179 0.3694978 0.3699859 0.4490530 0.4655475 0.4793461 0.4812475 0.4876678 0.5760134 0.5911133 0.6565930 0.6765550 0.7442779 0.8323966 0.8553441 0.8999722 0.9510103 0.9702789 1.0188984 1.0259583 1.0862646 1.1108853 1.1239163 1.1561917 1.1753617 1.1902727 1.2129325 1.2527434 1.2694280 1.2846916 1.2996186 1.3585847 1.4021621 1.4498132 1.5416837 1.5958313 1.6643698 1.6911725 1.7327328 1.7699194 1.8165004 1.8434343 1.8910922 1.9473138 1.9615132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.42000 3194 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849857 -3.3838749 -3.3811295 -3.3800302 -3.3766041 -3.3757740 -2.0032807 -2.0032291 -2.0031997 -2.0031587 -2.0031485 -2.0030728 -2.0023211 -2.0022666 -2.0021969 -2.0021199 -1.4586572 -0.3983473 -0.3892234 -0.3627563 -0.2653600 -0.1939933 0.2358226 0.2730776 0.3118523 0.3149307 0.3281265 0.3678385 0.3722327 0.4509273 0.4646498 0.4812106 0.4823391 0.4900163 0.5695599 0.5980893 0.6500598 0.6765475 0.7443321 0.8292729 0.8592195 0.9076551 0.9545610 0.9762431 1.0031220 1.0215974 1.0858380 1.1120156 1.1322962 1.1507923 1.1746178 1.1923722 1.2047753 1.2484044 1.2694451 1.2872178 1.2989733 1.3551874 1.4189379 1.4449708 1.5357767 1.6005191 1.6607862 1.6810749 1.7483894 1.7676949 1.7981061 1.8416718 1.8972409 1.9374150 1.9505442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1004.163 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.82000 0.42000 3195 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850719 -3.3838654 -3.3811378 -3.3799437 -3.3766126 -3.3757659 -2.0032744 -2.0032291 -2.0031982 -2.0031711 -2.0031430 -2.0030697 -2.0023208 -2.0022765 -2.0021810 -2.0021335 -1.4587502 -0.3983996 -0.3855603 -0.3658891 -0.2666621 -0.1933556 0.2346817 0.2744900 0.3120238 0.3141943 0.3292375 0.3662924 0.3742286 0.4528096 0.4635215 0.4824931 0.4831843 0.4915135 0.5647667 0.6057166 0.6415719 0.6774605 0.7447314 0.8239729 0.8667161 0.9170887 0.9539203 0.9734886 0.9927401 1.0250620 1.0826724 1.1115784 1.1356559 1.1541212 1.1755912 1.1908214 1.1978763 1.2452783 1.2693707 1.2896167 1.2980998 1.3512898 1.4258762 1.4544263 1.5262221 1.6053796 1.6565278 1.6707059 1.7551220 1.7726302 1.7841424 1.8483773 1.8980706 1.9263538 1.9455163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.116 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.42000 3196 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851153 -3.3838608 -3.3811422 -3.3799011 -3.3766170 -3.3757616 -2.0032822 -2.0032308 -2.0031884 -2.0031775 -2.0031379 -2.0030792 -2.0023223 -2.0022850 -2.0021811 -2.0021403 -1.4587971 -0.3985568 -0.3827851 -0.3682673 -0.2673219 -0.1930286 0.2340931 0.2751798 0.3122848 0.3136308 0.3298813 0.3654763 0.3752810 0.4541460 0.4626063 0.4831356 0.4836679 0.4922079 0.5622121 0.6123097 0.6342370 0.6781820 0.7450466 0.8207382 0.8717694 0.9272286 0.9466033 0.9704874 0.9880829 1.0308205 1.0792200 1.1102937 1.1332414 1.1657286 1.1753703 1.1888404 1.1909843 1.2435583 1.2691529 1.2912295 1.2970932 1.3490615 1.4249063 1.4699957 1.5157403 1.6092642 1.6512804 1.6657319 1.7568109 1.7753968 1.7780967 1.8608020 1.8881014 1.9239530 1.9424602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.12000 0.44000 3197 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840600 -3.3831852 -3.3818559 -3.3809875 -3.3762742 -3.3760863 -2.0033249 -2.0032951 -2.0031894 -2.0031373 -2.0030376 -2.0030207 -2.0023070 -2.0022817 -2.0021627 -2.0020829 -1.4554396 -0.4308123 -0.3742408 -0.3593716 -0.2303213 -0.2063562 0.2183927 0.2434755 0.3234573 0.3279198 0.3368670 0.3466488 0.4059706 0.4210313 0.4469893 0.4511514 0.4565872 0.4633773 0.5708312 0.5992136 0.6250660 0.6401278 0.7507808 0.8624030 0.8754502 0.8949413 0.9388431 0.9884382 1.0179742 1.0737405 1.1117733 1.1452951 1.1558770 1.1798327 1.1970498 1.2120940 1.2196850 1.2430235 1.2876995 1.3042619 1.3366436 1.3977891 1.4320434 1.4899278 1.5352702 1.6063161 1.6264795 1.6972199 1.7403339 1.7679999 1.8054927 1.8670961 1.9077380 1.9809073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.14000 0.44000 3198 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840949 -3.3835259 -3.3815214 -3.3809571 -3.3762406 -3.3761182 -2.0033380 -2.0033119 -2.0031942 -2.0031329 -2.0030322 -2.0030120 -2.0023069 -2.0022868 -2.0021583 -2.0021015 -1.4551376 -0.4307041 -0.3730069 -0.3619545 -0.2279800 -0.2066453 0.2171772 0.2386413 0.3242137 0.3299600 0.3383986 0.3479323 0.4069798 0.4165692 0.4438652 0.4521923 0.4563620 0.4626019 0.5649878 0.5953488 0.6213563 0.6320642 0.7553307 0.8677517 0.8721314 0.8963243 0.9367248 1.0022271 1.0294675 1.0842692 1.1099771 1.1432199 1.1672603 1.1729898 1.1972102 1.2091877 1.2187482 1.2436548 1.2861934 1.3052988 1.3425598 1.3898767 1.4488617 1.5123644 1.5424489 1.6089170 1.6379798 1.6720135 1.7287353 1.7706486 1.7912691 1.8643127 1.8994432 1.9977844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.640 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.16000 0.44000 3199 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838520 -3.3812015 -3.3809275 -3.3762085 -3.3761493 -2.0033384 -2.0033209 -2.0031957 -2.0031400 -2.0030120 -2.0029938 -2.0023081 -2.0022859 -2.0021569 -2.0020922 -1.4548508 -0.4299882 -0.3720446 -0.3648637 -0.2258625 -0.2067816 0.2167922 0.2337712 0.3246039 0.3305983 0.3401425 0.3501585 0.4068441 0.4129063 0.4405818 0.4542373 0.4559648 0.4627077 0.5582670 0.5894655 0.6181635 0.6254421 0.7613745 0.8601829 0.8818802 0.8920825 0.9429357 1.0154894 1.0416698 1.0868223 1.1162218 1.1384516 1.1598364 1.1795211 1.2004358 1.2082794 1.2178518 1.2461564 1.2848987 1.3065781 1.3513959 1.3782754 1.4688550 1.5279766 1.5509168 1.6099010 1.6403955 1.6659774 1.7083614 1.7720437 1.7864205 1.8635839 1.8943420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1029.719 Mflops Seclr4(Backtransform (CPU)) : 0.010 788.284 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.18000 0.44000 3200 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841601 -3.3841597 -3.3808999 -3.3808990 -3.3761784 -3.3761778 -2.0033294 -2.0033227 -2.0031928 -2.0031390 -2.0029836 -2.0029804 -2.0022945 -2.0022777 -2.0021383 -2.0020880 -1.4545831 -0.4286883 -0.3713422 -0.3680694 -0.2240643 -0.2066941 0.2170920 0.2291491 0.3245936 0.3301617 0.3420431 0.3528301 0.4053924 0.4105545 0.4373353 0.4552052 0.4571298 0.4635499 0.5514679 0.5815092 0.6157433 0.6199151 0.7685328 0.8533888 0.8842069 0.8937970 0.9536107 1.0273105 1.0494557 1.0871090 1.1260905 1.1330645 1.1474119 1.1890084 1.2070707 1.2095801 1.2165359 1.2498439 1.2838492 1.3084778 1.3617794 1.3657463 1.4879289 1.5328909 1.5550557 1.6187887 1.6267008 1.6809772 1.6934189 1.7645259 1.7909907 1.8651547 1.8925291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.20000 0.44000 3201 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844447 -3.3841894 -3.3808737 -3.3806220 -3.3762053 -3.3761506 -2.0033360 -2.0033223 -2.0031932 -2.0031529 -2.0029867 -2.0029813 -2.0023037 -2.0022783 -2.0021598 -2.0020956 -1.4543385 -0.4268392 -0.3715524 -0.3708616 -0.2227095 -0.2062866 0.2177703 0.2251045 0.3241226 0.3293868 0.3437102 0.3555375 0.4030562 0.4094172 0.4342487 0.4548117 0.4594456 0.4652166 0.5451349 0.5727514 0.6130985 0.6152328 0.7765088 0.8483667 0.8781726 0.9051417 0.9645911 1.0337901 1.0509459 1.0907806 1.1269903 1.1327516 1.1443539 1.1970558 1.2071330 1.2143645 1.2198685 1.2541397 1.2829786 1.3103056 1.3491687 1.3765351 1.5025019 1.5295191 1.5491009 1.6139583 1.6452925 1.6691629 1.7119691 1.7566739 1.7953131 1.8688516 1.8924450 1.9965087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.22000 0.44000 3202 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847014 -3.3842163 -3.3808511 -3.3803718 -3.3762301 -3.3761257 -2.0033451 -2.0033416 -2.0031946 -2.0031655 -2.0029859 -2.0029685 -2.0022965 -2.0022779 -2.0021645 -2.0020932 -1.4541199 -0.4244856 -0.3752525 -0.3705894 -0.2218828 -0.2055021 0.2179136 0.2224806 0.3231555 0.3288560 0.3448807 0.3580235 0.4006699 0.4089442 0.4314058 0.4545195 0.4608000 0.4677854 0.5396743 0.5644526 0.6079415 0.6126513 0.7850967 0.8459164 0.8732387 0.9166225 0.9737623 1.0284986 1.0525923 1.0967275 1.1224149 1.1365870 1.1524755 1.2032958 1.2065320 1.2120378 1.2311873 1.2589249 1.2828426 1.3124708 1.3335452 1.3906553 1.5053574 1.5256053 1.5364500 1.6182041 1.6480021 1.6815731 1.7326989 1.7519341 1.7994952 1.8733386 1.8923909 1.9741841 1.9877299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.24000 0.44000 3203 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849270 -3.3842395 -3.3808312 -3.3801530 -3.3762512 -3.3761042 -2.0033662 -2.0033485 -2.0032021 -2.0031780 -2.0029845 -2.0029524 -2.0022987 -2.0022863 -2.0021683 -2.0020892 -1.4539304 -0.4216853 -0.3791507 -0.3704584 -0.2215584 -0.2043966 0.2161809 0.2224785 0.3218236 0.3288476 0.3454227 0.3601375 0.3985600 0.4089735 0.4288049 0.4543710 0.4613078 0.4706100 0.5353819 0.5574913 0.6013840 0.6106669 0.7941026 0.8463332 0.8697900 0.9265438 0.9795785 1.0161443 1.0533888 1.1066529 1.1203661 1.1427742 1.1627240 1.2024749 1.2085493 1.2112120 1.2400315 1.2651189 1.2843876 1.3109047 1.3225689 1.4033496 1.4923434 1.5190189 1.5317297 1.6283998 1.6414270 1.7088444 1.7463786 1.7561345 1.8061220 1.8754785 1.8912341 1.9498829 1.9700107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.26000 0.44000 3204 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842589 -3.3808143 -3.3799692 -3.3762686 -3.3760856 -2.0033736 -2.0033484 -2.0031945 -2.0031693 -2.0029976 -2.0029452 -2.0023148 -2.0023025 -2.0021705 -2.0020894 -1.4537722 -0.4185131 -0.3831859 -0.3704276 -0.2216016 -0.2031332 0.2139325 0.2235689 0.3203913 0.3294128 0.3452919 0.3618200 0.3968157 0.4095104 0.4264086 0.4543358 0.4613107 0.4730053 0.5323693 0.5524663 0.5940283 0.6088417 0.8031934 0.8493973 0.8679572 0.9328807 0.9810209 1.0017775 1.0570048 1.1154689 1.1238115 1.1493119 1.1719951 1.1995154 1.2065603 1.2152721 1.2426615 1.2734458 1.2856860 1.3027610 1.3247271 1.4112158 1.4743296 1.5074132 1.5338646 1.6389024 1.6414455 1.7294504 1.7596817 1.7654553 1.8166859 1.8711734 1.8877341 1.9331837 1.9518162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1054.448 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.28000 0.44000 3205 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3842744 -3.3808014 -3.3798238 -3.3762827 -3.3760714 -2.0033727 -2.0033562 -2.0031943 -2.0031765 -2.0029914 -2.0029528 -2.0023420 -2.0023035 -2.0021655 -2.0020923 -1.4536472 -0.4150718 -0.3872740 -0.3704543 -0.2218393 -0.2019132 0.2120716 0.2246807 0.3190892 0.3305074 0.3445159 0.3630634 0.3954402 0.4105266 0.4241575 0.4543646 0.4610339 0.4746548 0.5304650 0.5498228 0.5862538 0.6072634 0.8117072 0.8545304 0.8678486 0.9335968 0.9787667 0.9888775 1.0666823 1.1167325 1.1350208 1.1554950 1.1758744 1.1967425 1.2063684 1.2174658 1.2399761 1.2737843 1.2870671 1.3064056 1.3318162 1.4107802 1.4551057 1.5016104 1.5337711 1.6455018 1.6500271 1.7422242 1.7688611 1.7791281 1.8287242 1.8603555 1.8814689 1.9291488 1.9384354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.30000 0.44000 3206 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853754 -3.3842856 -3.3807917 -3.3797174 -3.3762930 -3.3760608 -2.0033765 -2.0033567 -2.0031928 -2.0031782 -2.0029925 -2.0029494 -2.0023434 -2.0022930 -2.0021652 -2.0020900 -1.4535568 -0.4115367 -0.3912569 -0.3705015 -0.2221186 -0.2009128 0.2107493 0.2255385 0.3180773 0.3319977 0.3432452 0.3639047 0.3944461 0.4119105 0.4220358 0.4544233 0.4606641 0.4755718 0.5293027 0.5496864 0.5786969 0.6060522 0.8186002 0.8610419 0.8692613 0.9284995 0.9723240 0.9826941 1.0809508 1.1173503 1.1419941 1.1607041 1.1755527 1.1948630 1.2080024 1.2183019 1.2360246 1.2654276 1.2918012 1.3183728 1.3422666 1.4027147 1.4357786 1.5022060 1.5319280 1.6493521 1.6644759 1.7520923 1.7660603 1.7920500 1.8366221 1.8522694 1.8772579 1.9235229 1.9443982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 919.837 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.64000 0.32000 0.44000 3207 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854408 -3.3842931 -3.3807856 -3.3796537 -3.3762992 -3.3760536 -2.0033750 -2.0033548 -2.0031853 -2.0031768 -2.0030003 -2.0029481 -2.0023570 -2.0022963 -2.0021688 -2.0020904 -1.4535022 -0.4083340 -0.3947227 -0.3705413 -0.2223292 -0.2002614 0.2099702 0.2260621 0.3174420 0.3335284 0.3418451 0.3643859 0.3938387 0.4133795 0.4201925 0.4544731 0.4603555 0.4759667 0.5286203 0.5513432 0.5724350 0.6052935 0.8229249 0.8675794 0.8711912 0.9210349 0.9655161 0.9815719 1.0959131 1.1193605 1.1381857 1.1619395 1.1812620 1.1936957 1.2037717 1.2212231 1.2338782 1.2587816 1.2945852 1.3305465 1.3541341 1.3922667 1.4185337 1.5053363 1.5295934 1.6512486 1.6813854 1.7482222 1.7657646 1.8014025 1.8298254 1.8536944 1.8800849 1.9199146 1.9620295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.34000 0.44000 3208 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854629 -3.3842953 -3.3807836 -3.3796322 -3.3763013 -3.3760506 -2.0033631 -2.0033559 -2.0031761 -2.0031696 -2.0030006 -2.0029426 -2.0023557 -2.0023046 -2.0021583 -2.0020925 -1.4534840 -0.4067769 -0.3963665 -0.3705564 -0.2224065 -0.2000356 0.2097134 0.2262360 0.3172254 0.3342812 0.3411377 0.3645396 0.3936326 0.4141533 0.4193111 0.4544942 0.4602402 0.4760742 0.5283859 0.5525811 0.5696818 0.6050360 0.8243594 0.8707239 0.8720980 0.9172682 0.9629299 0.9814466 1.1032509 1.1254847 1.1282602 1.1621935 1.1876840 1.1947077 1.1970984 1.2232990 1.2334470 1.2561178 1.2955545 1.3362556 1.3605427 1.3870952 1.4103114 1.5070519 1.5284624 1.6518320 1.6910247 1.7401148 1.7679745 1.8095101 1.8210756 1.8538336 1.8845977 1.9187061 1.9811805 1.9897486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.44000 3209 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838851 -3.3838171 -3.3812036 -3.3811364 -3.3764752 -3.3758971 -2.0033320 -2.0032702 -2.0031937 -2.0031624 -2.0031394 -2.0030379 -2.0023253 -2.0022528 -2.0022039 -2.0021078 -1.4573008 -0.4187494 -0.3857300 -0.3526488 -0.2477892 -0.2014286 0.2396764 0.2571290 0.3152935 0.3170519 0.3256359 0.3544602 0.3862024 0.4426857 0.4621831 0.4644190 0.4652052 0.4768123 0.5756494 0.6071721 0.6491100 0.6768755 0.7492810 0.8230358 0.8725285 0.9123845 0.9217558 0.9323714 1.0101775 1.0894669 1.1129344 1.1183162 1.1340259 1.1496891 1.1622553 1.2058930 1.2460400 1.2563597 1.2875081 1.2882299 1.3129156 1.3284231 1.4308105 1.4726805 1.4967271 1.5705816 1.6505979 1.6790594 1.7566311 1.8256732 1.8361498 1.8887652 1.9462162 1.9841626 1.9946660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.44000 3210 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841352 -3.3838190 -3.3811981 -3.3808847 -3.3765031 -3.3758702 -2.0033164 -2.0032549 -2.0031924 -2.0031501 -2.0031479 -2.0030493 -2.0023240 -2.0022654 -2.0022032 -2.0021167 -1.4575711 -0.4148879 -0.3877537 -0.3533620 -0.2509890 -0.2000980 0.2420242 0.2583169 0.3142427 0.3170218 0.3244364 0.3572618 0.3824707 0.4435846 0.4636101 0.4677432 0.4698181 0.4786070 0.5765762 0.6021493 0.6521654 0.6785268 0.7489191 0.8234141 0.8688791 0.9063028 0.9234966 0.9365483 1.0196708 1.0794639 1.1080992 1.1205461 1.1333303 1.1439182 1.1637913 1.2012909 1.2524421 1.2557057 1.2808561 1.2856485 1.3017274 1.3338638 1.4189948 1.4687731 1.5126961 1.5729045 1.6569373 1.6778776 1.7463410 1.8201868 1.8339601 1.8803449 1.9367352 1.9692252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.44000 3211 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843875 -3.3837951 -3.3812193 -3.3806329 -3.3765285 -3.3758466 -2.0033180 -2.0032539 -2.0032096 -2.0031540 -2.0031519 -2.0030681 -2.0023304 -2.0022747 -2.0022078 -2.0021306 -1.4578166 -0.4106803 -0.3895855 -0.3546940 -0.2540531 -0.1987398 0.2423352 0.2609528 0.3134249 0.3169139 0.3236765 0.3604149 0.3789422 0.4444575 0.4644839 0.4709802 0.4741558 0.4803354 0.5786655 0.5954991 0.6545256 0.6781976 0.7483182 0.8255931 0.8664828 0.8939675 0.9343026 0.9437357 1.0287391 1.0684721 1.0964581 1.1118988 1.1294589 1.1556570 1.1696018 1.1956886 1.2497334 1.2572218 1.2700892 1.2843205 1.2988507 1.3431633 1.4074536 1.4626398 1.5230442 1.5780334 1.6669258 1.6792143 1.7348607 1.8061806 1.8404991 1.8705965 1.9145566 1.9614789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1096.434 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.74000 0.44000 3212 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846083 -3.3837726 -3.3812397 -3.3804116 -3.3765508 -3.3758254 -2.0033094 -2.0032485 -2.0032106 -2.0031602 -2.0031533 -2.0030644 -2.0023376 -2.0022861 -2.0022083 -2.0021403 -1.4580326 -0.4062879 -0.3910907 -0.3566495 -0.2568644 -0.1974294 0.2413192 0.2643678 0.3128506 0.3165741 0.3234404 0.3637416 0.3757024 0.4455587 0.4648796 0.4739712 0.4773543 0.4824822 0.5820051 0.5879545 0.6559568 0.6759053 0.7476411 0.8303802 0.8599775 0.8899292 0.9449429 0.9527229 1.0319679 1.0552965 1.0891096 1.1069897 1.1246490 1.1646569 1.1777705 1.1897216 1.2373646 1.2583533 1.2663339 1.2841161 1.2981984 1.3550338 1.3995186 1.4543107 1.5279533 1.5848172 1.6719146 1.6889255 1.7254151 1.7947406 1.8410239 1.8617527 1.8919312 1.9567060 1.9882730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.76000 0.44000 3213 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847943 -3.3837534 -3.3812562 -3.3802252 -3.3765697 -3.3758069 -2.0033009 -2.0032424 -2.0032098 -2.0031657 -2.0031532 -2.0030634 -2.0023317 -2.0022870 -2.0021985 -2.0021317 -1.4582152 -0.4020569 -0.3919856 -0.3591952 -0.2593132 -0.1962402 0.2398558 0.2676792 0.3124836 0.3160018 0.3237340 0.3669818 0.3728424 0.4470184 0.4647748 0.4765968 0.4791673 0.4851182 0.5800556 0.5869030 0.6552610 0.6729932 0.7472939 0.8352631 0.8524310 0.8932088 0.9527085 0.9646888 1.0245219 1.0415494 1.0912150 1.1036490 1.1244072 1.1663002 1.1802699 1.1901409 1.2241806 1.2558812 1.2669336 1.2851980 1.2980716 1.3626421 1.4015561 1.4452009 1.5291283 1.5914365 1.6703805 1.6970153 1.7269715 1.7863452 1.8274268 1.8544390 1.8844838 1.9509288 1.9715854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1017.280 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 913.476 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.78000 0.44000 3214 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849424 -3.3837376 -3.3812700 -3.3800774 -3.3765843 -3.3757929 -2.0033007 -2.0032364 -2.0032122 -2.0031586 -2.0031522 -2.0030780 -2.0023423 -2.0022844 -2.0022083 -2.0021302 -1.4583610 -0.3989019 -0.3914743 -0.3622352 -0.2613078 -0.1952397 0.2384448 0.2703970 0.3122876 0.3152863 0.3244462 0.3695737 0.3707278 0.4488411 0.4641615 0.4787437 0.4802470 0.4874840 0.5730826 0.5928142 0.6506610 0.6718115 0.7474865 0.8315572 0.8553504 0.8999349 0.9577025 0.9764122 1.0103154 1.0317428 1.0921692 1.1034874 1.1305465 1.1599466 1.1802525 1.1946309 1.2130930 1.2522289 1.2676351 1.2869522 1.2975060 1.3612357 1.4150332 1.4387984 1.5269548 1.5976016 1.6673201 1.6903189 1.7431039 1.7815495 1.8068689 1.8496917 1.8881429 1.9441920 1.9550006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.44000 3215 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850496 -3.3837264 -3.3812796 -3.3799697 -3.3765944 -3.3757827 -2.0032797 -2.0032324 -2.0032008 -2.0031592 -2.0031479 -2.0030646 -2.0023187 -2.0022765 -2.0021867 -2.0021226 -1.4584671 -0.3977808 -0.3888341 -0.3655456 -0.2627779 -0.1944830 0.2373306 0.2723418 0.3122395 0.3145574 0.3253238 0.3683962 0.3723313 0.4508916 0.4631304 0.4803428 0.4810044 0.4891287 0.5675087 0.5997351 0.6429518 0.6723986 0.7480316 0.8241371 0.8637205 0.9091108 0.9592438 0.9791697 1.0015709 1.0277925 1.0882957 1.1037664 1.1410758 1.1537686 1.1817188 1.1956059 1.2041218 1.2488979 1.2680126 1.2897346 1.2969397 1.3568699 1.4213834 1.4474137 1.5210318 1.6034285 1.6645560 1.6787538 1.7563673 1.7808903 1.7910973 1.8516536 1.8922997 1.9368452 1.9403217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.44000 3216 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851148 -3.3837197 -3.3812855 -3.3799049 -3.3766006 -3.3757765 -2.0032814 -2.0032326 -2.0031898 -2.0031714 -2.0031364 -2.0030662 -2.0023235 -2.0022888 -2.0021795 -2.0021358 -1.4585316 -0.3976883 -0.3856241 -0.3685780 -0.2636771 -0.1940121 0.2366278 0.2734867 0.3123090 0.3139614 0.3260360 0.3672216 0.3737752 0.4527626 0.4619609 0.4813259 0.4815034 0.4900087 0.5639278 0.6067756 0.6347869 0.6733136 0.7485707 0.8187970 0.8703859 0.9204912 0.9530359 0.9745363 1.0004200 1.0314872 1.0825531 1.1023699 1.1422015 1.1621193 1.1816945 1.1938525 1.1963998 1.2468429 1.2679741 1.2919033 1.2958056 1.3533508 1.4188827 1.4670448 1.5112129 1.6090664 1.6625152 1.6673282 1.7614918 1.7750200 1.7904315 1.8620242 1.8913881 1.9219157 1.9372987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.44000 3217 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851380 -3.3837178 -3.3812882 -3.3798839 -3.3766030 -3.3757749 -2.0033048 -2.0032388 -2.0031893 -2.0031892 -2.0031514 -2.0030830 -2.0023266 -2.0022920 -2.0021853 -2.0021407 -1.4585533 -0.3977224 -0.3840876 -0.3699911 -0.2639799 -0.1938526 0.2363880 0.2738588 0.3123741 0.3137070 0.3263063 0.3668101 0.3742736 0.4536125 0.4613608 0.4816477 0.4816810 0.4902703 0.5626906 0.6106208 0.6304666 0.6737016 0.7487884 0.8169002 0.8728423 0.9292242 0.9445737 0.9735278 0.9997250 1.0351666 1.0791506 1.1015904 1.1409392 1.1746109 1.1750416 1.1914749 1.1938157 1.2459989 1.2678388 1.2936974 1.2940129 1.3519814 1.4176086 1.4790846 1.5031963 1.6115012 1.6604717 1.6634086 1.7628725 1.7708879 1.7920437 1.8728668 1.8854791 1.9150206 1.9368478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.12000 0.46000 3218 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839266 -3.3833416 -3.3817013 -3.3811204 -3.3762429 -3.3761168 -2.0033297 -2.0032983 -2.0031890 -2.0031374 -2.0030351 -2.0030225 -2.0022906 -2.0022856 -2.0021566 -2.0020816 -1.4553437 -0.4318929 -0.3735762 -0.3591557 -0.2297338 -0.2062745 0.2172588 0.2415589 0.3251590 0.3301423 0.3367395 0.3454590 0.4088117 0.4187848 0.4463811 0.4505320 0.4544067 0.4627390 0.5718656 0.5990924 0.6259344 0.6366378 0.7494029 0.8659717 0.8755419 0.8882764 0.9398135 0.9900559 1.0237207 1.0799766 1.1149056 1.1426021 1.1634548 1.1758916 1.1926118 1.2122501 1.2197376 1.2375403 1.2874888 1.3042340 1.3351262 1.3980351 1.4344789 1.5126645 1.5445810 1.6035445 1.6340360 1.6671962 1.7274276 1.7643057 1.8001575 1.8711429 1.9039675 1.9893997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.880 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.14000 0.46000 3219 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839608 -3.3836757 -3.3813733 -3.3810902 -3.3762100 -3.3761488 -2.0033367 -2.0033183 -2.0031977 -2.0031343 -2.0030201 -2.0030117 -2.0022920 -2.0022866 -2.0021527 -2.0020963 -1.4550796 -0.4313419 -0.3726340 -0.3618098 -0.2277428 -0.2064636 0.2168792 0.2371104 0.3253227 0.3311866 0.3382361 0.3473691 0.4091063 0.4146467 0.4434702 0.4524266 0.4546262 0.4623025 0.5652854 0.5953871 0.6220297 0.6294902 0.7545014 0.8675656 0.8758518 0.8911434 0.9367936 1.0028388 1.0365204 1.0884872 1.1128296 1.1410846 1.1651193 1.1748477 1.1929553 1.2095537 1.2189468 1.2398075 1.2858219 1.3050845 1.3421093 1.3885290 1.4535358 1.5281478 1.5532061 1.6052969 1.6368231 1.6608955 1.7088772 1.7704668 1.7891923 1.8681141 1.8963452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 395.309 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.16000 0.46000 3220 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839932 -3.3839928 -3.3810616 -3.3810612 -3.3761790 -3.3761784 -2.0033280 -2.0033205 -2.0031921 -2.0031372 -2.0030012 -2.0029869 -2.0022877 -2.0022849 -2.0021459 -2.0020904 -1.4548313 -0.4301857 -0.3719568 -0.3648092 -0.2260074 -0.2064582 0.2172145 0.2327725 0.3249775 0.3309681 0.3401821 0.3498653 0.4077803 0.4119457 0.4403998 0.4547944 0.4551690 0.4626355 0.5583666 0.5891379 0.6182747 0.6245577 0.7607881 0.8597568 0.8856649 0.8891465 0.9421491 1.0158015 1.0453960 1.0890719 1.1196277 1.1385582 1.1523148 1.1838719 1.1985214 1.2085351 1.2180174 1.2437548 1.2845785 1.3065488 1.3516825 1.3769513 1.4729339 1.5327968 1.5568749 1.6173094 1.6205479 1.6760706 1.6947171 1.7717999 1.7849549 1.8674945 1.8922336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 649.304 Mflops Seclr4(Backtransform (CPU)) : 0.010 792.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.18000 0.46000 3221 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842899 -3.3840236 -3.3810349 -3.3807707 -3.3762067 -3.3761497 -2.0033305 -2.0033225 -2.0031930 -2.0031401 -2.0030008 -2.0029864 -2.0022980 -2.0022789 -2.0021476 -2.0020902 -1.4546023 -0.4284546 -0.3715222 -0.3681225 -0.2246469 -0.2061632 0.2179641 0.2289064 0.3241851 0.3301603 0.3421250 0.3524996 0.4050491 0.4108361 0.4373798 0.4549441 0.4579354 0.4638442 0.5517978 0.5808624 0.6155678 0.6203511 0.7679574 0.8530441 0.8837249 0.8967894 0.9522954 1.0277281 1.0452156 1.0902682 1.1258785 1.1362219 1.1445240 1.1922338 1.2066582 1.2083549 1.2164493 1.2486050 1.2834729 1.3082636 1.3586120 1.3682121 1.4897954 1.5280474 1.5492663 1.6117570 1.6413858 1.6666802 1.7113169 1.7635232 1.7893412 1.8690147 1.8912717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.20000 0.46000 3222 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845609 -3.3840516 -3.3810103 -3.3805063 -3.3762323 -3.3761231 -2.0033426 -2.0033259 -2.0031958 -2.0031455 -2.0029980 -2.0029861 -2.0023088 -2.0022862 -2.0021414 -2.0020965 -1.4543955 -0.4261891 -0.3717833 -0.3712253 -0.2237632 -0.2055025 0.2184729 0.2261303 0.3229961 0.3293472 0.3437073 0.3549896 0.4021886 0.4103607 0.4345257 0.4551325 0.4597713 0.4661749 0.5460339 0.5722399 0.6124913 0.6167417 0.7758143 0.8484242 0.8786428 0.9077612 0.9630274 1.0318942 1.0415947 1.0931082 1.1285981 1.1318144 1.1511531 1.1995695 1.2053871 1.2124489 1.2211852 1.2535924 1.2827970 1.3101359 1.3458441 1.3792646 1.5004216 1.5181450 1.5347146 1.6170725 1.6437787 1.6797999 1.7323002 1.7565287 1.7942386 1.8718087 1.8921364 1.9885229 1.9939224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.22000 0.46000 3223 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848018 -3.3840764 -3.3809887 -3.3802710 -3.3762561 -3.3761000 -2.0033445 -2.0033340 -2.0031971 -2.0031684 -2.0029848 -2.0029652 -2.0022936 -2.0022837 -2.0021617 -2.0020915 -1.4542136 -0.4234424 -0.3755822 -0.3711900 -0.2233714 -0.2044901 0.2177051 0.2253619 0.3214933 0.3289090 0.3447255 0.3571740 0.3996395 0.4102956 0.4318731 0.4553693 0.4605929 0.4691175 0.5413996 0.5645488 0.6073848 0.6144378 0.7842328 0.8465450 0.8744354 0.9178230 0.9716776 1.0216831 1.0430302 1.0995920 1.1289054 1.1336626 1.1616814 1.2018378 1.2073375 1.2102124 1.2325175 1.2584655 1.2831328 1.3115953 1.3306322 1.3926529 1.4921707 1.5166691 1.5206631 1.6277738 1.6369117 1.7074687 1.7445875 1.7602945 1.8007056 1.8736217 1.8932171 1.9629259 1.9775078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 995.482 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.58000 0.24000 0.46000 3224 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850107 -3.3840980 -3.3809707 -3.3800698 -3.3762754 -3.3760810 -2.0033716 -2.0033480 -2.0032057 -2.0031704 -2.0030086 -2.0029729 -2.0023239 -2.0023100 -2.0021747 -2.0020977 -1.4540588 -0.4202832 -0.3796181 -0.3712181 -0.2233779 -0.2032507 0.2159117 0.2261804 0.3198445 0.3290436 0.3450662 0.3589771 0.3974771 0.4106816 0.4294134 0.4556060 0.4608495 0.4718127 0.5380601 0.5586053 0.6007057 0.6127527 0.7930490 0.8474928 0.8714106 0.9252635 0.9758922 1.0079555 1.0452188 1.1113932 1.1271045 1.1402284 1.1714879 1.1983457 1.2071959 1.2123807 1.2412770 1.2642725 1.2845281 1.3076840 1.3220916 1.4031194 1.4741991 1.5034331 1.5243056 1.6321824 1.6425728 1.7257068 1.7576114 1.7702466 1.8117598 1.8709838 1.8925647 1.9399800 1.9596793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.26000 0.46000 3225 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851799 -3.3841153 -3.3809553 -3.3799048 -3.3762915 -3.3760642 -2.0033747 -2.0033536 -2.0031993 -2.0031748 -2.0030094 -2.0029644 -2.0023226 -2.0023085 -2.0021746 -2.0020943 -1.4539329 -0.4168023 -0.3837742 -0.3713037 -0.2236249 -0.2019705 0.2141087 0.2273981 0.3182737 0.3298039 0.3446980 0.3603910 0.3957266 0.4115476 0.4271024 0.4557854 0.4608376 0.4737919 0.5359194 0.5550275 0.5931043 0.6113106 0.8019245 0.8508451 0.8697268 0.9282745 0.9753062 0.9937103 1.0537609 1.1245424 1.1263654 1.1475244 1.1768067 1.1948713 1.2063315 1.2164729 1.2434506 1.2719229 1.2843469 1.3019811 1.3250053 1.4063627 1.4556856 1.4941368 1.5269739 1.6382180 1.6509359 1.7346788 1.7746793 1.7789912 1.8264998 1.8625801 1.8888578 1.9278410 1.9452196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.46000 3226 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853096 -3.3841283 -3.3809433 -3.3797785 -3.3763035 -3.3760513 -2.0033687 -2.0033448 -2.0031924 -2.0031763 -2.0029962 -2.0029510 -2.0023395 -2.0023027 -2.0021665 -2.0020927 -1.4538372 -0.4131398 -0.3879267 -0.3714071 -0.2239555 -0.2008358 0.2126892 0.2284730 0.3169604 0.3311214 0.3436862 0.3614195 0.3943927 0.4128369 0.4248916 0.4558537 0.4607286 0.4749840 0.5345799 0.5542625 0.5850742 0.6101264 0.8101454 0.8557586 0.8694511 0.9260339 0.9714880 0.9824035 1.0683833 1.1254255 1.1352063 1.1558217 1.1748698 1.1923018 1.2080647 1.2193979 1.2402769 1.2707887 1.2858516 1.3080696 1.3323108 1.4004678 1.4370841 1.4926557 1.5273188 1.6490104 1.6571802 1.7441409 1.7724843 1.7920965 1.8403024 1.8537797 1.8842199 1.9241719 1.9429470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.46000 3227 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853976 -3.3841374 -3.3809356 -3.3796929 -3.3763117 -3.3760428 -2.0033727 -2.0033460 -2.0031916 -2.0031783 -2.0030064 -2.0029571 -2.0023417 -2.0022941 -2.0021691 -2.0020922 -1.4537728 -0.4095775 -0.3918078 -0.3714952 -0.2242453 -0.1999957 0.2117443 0.2292206 0.3160278 0.3327625 0.3422556 0.3620856 0.3934892 0.4143795 0.4228257 0.4558261 0.4606281 0.4755439 0.5336853 0.5562260 0.5772534 0.6092747 0.8165961 0.8610969 0.8702696 0.9203864 0.9642683 0.9781600 1.0859529 1.1251598 1.1378267 1.1597320 1.1757789 1.1899704 1.2067243 1.2227571 1.2362522 1.2636875 1.2904216 1.3193472 1.3419894 1.3895775 1.4192702 1.4958703 1.5262725 1.6540721 1.6714706 1.7485214 1.7642808 1.7984900 1.8383520 1.8559132 1.8859888 1.9232169 1.9560933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.090 92.542 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.32000 0.46000 3228 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854409 -3.3841419 -3.3809315 -3.3796496 -3.3763158 -3.3760381 -2.0033626 -2.0033549 -2.0031830 -2.0031699 -2.0030053 -2.0029445 -2.0023532 -2.0022940 -2.0021684 -2.0020999 -1.4537405 -0.4069085 -0.3946335 -0.3715451 -0.2244102 -0.1995501 0.2112781 0.2295958 0.3155472 0.3341414 0.3409891 0.3624128 0.3930316 0.4157126 0.4212644 0.4557807 0.4605791 0.4757461 0.5332002 0.5596928 0.5709267 0.6088328 0.8201404 0.8650688 0.8711400 0.9155354 0.9588871 0.9773968 1.1018971 1.1252034 1.1315148 1.1584314 1.1844097 1.1900528 1.1999776 1.2261125 1.2343672 1.2591738 1.2927671 1.3286084 1.3506258 1.3804463 1.4063392 1.4990903 1.5251126 1.6549166 1.6890946 1.7353284 1.7657137 1.8067498 1.8268340 1.8569734 1.8947010 1.9228736 1.9791863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.46000 3229 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837533 -3.3836803 -3.3813427 -3.3812704 -3.3764453 -3.3759251 -2.0033296 -2.0032766 -2.0031923 -2.0031605 -2.0031257 -2.0030361 -2.0023206 -2.0022561 -2.0022028 -2.0021066 -1.4570281 -0.4221805 -0.3839015 -0.3522498 -0.2447360 -0.2023200 0.2360620 0.2555318 0.3165697 0.3184241 0.3272285 0.3517283 0.3900256 0.4415056 0.4601258 0.4608905 0.4612653 0.4754543 0.5774492 0.6106276 0.6436886 0.6762761 0.7468830 0.8213508 0.8788155 0.9023832 0.9290728 0.9318883 1.0034390 1.1004539 1.1095218 1.1130436 1.1505212 1.1586025 1.1687601 1.2095684 1.2379052 1.2534259 1.2898161 1.2907426 1.3269091 1.3309378 1.4390024 1.4672068 1.4835877 1.5632752 1.6418845 1.6809692 1.7659480 1.8147538 1.8560831 1.8970600 1.9479926 1.9705536 1.9970084 1.9984927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.46000 3230 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840138 -3.3836829 -3.3813368 -3.3810093 -3.3764745 -3.3758972 -2.0033299 -2.0032676 -2.0031925 -2.0031520 -2.0031346 -2.0030408 -2.0023287 -2.0022711 -2.0022054 -2.0021139 -1.4572824 -0.4185838 -0.3859138 -0.3529322 -0.2475912 -0.2011421 0.2397453 0.2560237 0.3153803 0.3175524 0.3257714 0.3545406 0.3861345 0.4422177 0.4616594 0.4643532 0.4658165 0.4774203 0.5772834 0.6060522 0.6470882 0.6773197 0.7475748 0.8233447 0.8719334 0.9067519 0.9175735 0.9373024 1.0127833 1.0919803 1.1056584 1.1313305 1.1345332 1.1500103 1.1706879 1.2053451 1.2454998 1.2550718 1.2873327 1.2883683 1.3116483 1.3321289 1.4302810 1.4678735 1.4897992 1.5664781 1.6485842 1.6790714 1.7564259 1.8255885 1.8404550 1.8910926 1.9457446 1.9802812 1.9967339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.46000 3231 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842806 -3.3836585 -3.3813586 -3.3807420 -3.3765010 -3.3758723 -2.0033163 -2.0032570 -2.0032086 -2.0031529 -2.0031386 -2.0030512 -2.0023286 -2.0022776 -2.0022046 -2.0021275 -1.4575165 -0.4145625 -0.3878093 -0.3542246 -0.2503934 -0.1998883 0.2417946 0.2577255 0.3144155 0.3167263 0.3245799 0.3576938 0.3824261 0.4428401 0.4626223 0.4676959 0.4705672 0.4791585 0.5781269 0.5996437 0.6498111 0.6766416 0.7482312 0.8267256 0.8673638 0.8949888 0.9255237 0.9444618 1.0231153 1.0818876 1.1002613 1.1169467 1.1379540 1.1539463 1.1755299 1.2002519 1.2516356 1.2551891 1.2785026 1.2860915 1.3011008 1.3408710 1.4193945 1.4599937 1.5015628 1.5719242 1.6597072 1.6793143 1.7448732 1.8235518 1.8371573 1.8829670 1.9275459 1.9708342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.46000 3232 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845181 -3.3836346 -3.3813799 -3.3805050 -3.3765248 -3.3758497 -2.0033190 -2.0032546 -2.0032094 -2.0031551 -2.0031505 -2.0030663 -2.0023308 -2.0022757 -2.0022073 -2.0021302 -1.4577262 -0.4102231 -0.3894943 -0.3561350 -0.2530369 -0.1986283 0.2420294 0.2608218 0.3136797 0.3158656 0.3237317 0.3610279 0.3789811 0.4436672 0.4632137 0.4708479 0.4745118 0.4809224 0.5801812 0.5920809 0.6518095 0.6741562 0.7487312 0.8320188 0.8606648 0.8872191 0.9380987 0.9519905 1.0305470 1.0701918 1.0944700 1.1050510 1.1321840 1.1677077 1.1807392 1.1942405 1.2501814 1.2560310 1.2669450 1.2851732 1.2982851 1.3531131 1.4092757 1.4505645 1.5096744 1.5788548 1.6732919 1.6824393 1.7330970 1.8116738 1.8426939 1.8741610 1.9016509 1.9619213 1.9989614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.46000 3233 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847220 -3.3836137 -3.3813981 -3.3803006 -3.3765451 -3.3758301 -2.0033069 -2.0032495 -2.0032070 -2.0031546 -2.0031420 -2.0030605 -2.0023283 -2.0022669 -2.0022034 -2.0021290 -1.4579076 -0.4057384 -0.3908371 -0.3586404 -0.2554143 -0.1974364 0.2412658 0.2644360 0.3129789 0.3151812 0.3232468 0.3643183 0.3758899 0.4448721 0.4633788 0.4736937 0.4770962 0.4830478 0.5832218 0.5845009 0.6525179 0.6704809 0.7492242 0.8388416 0.8503634 0.8878629 0.9512116 0.9603629 1.0286737 1.0573466 1.0938044 1.0992287 1.1287225 1.1743581 1.1852691 1.1905655 1.2375250 1.2571902 1.2641136 1.2854758 1.2975534 1.3647729 1.4050761 1.4405190 1.5143364 1.5861484 1.6754253 1.6968781 1.7256321 1.8019098 1.8381080 1.8665518 1.8832091 1.9514386 1.9863903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.46000 3234 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835962 -3.3814140 -3.3801334 -3.3765622 -3.3758142 -2.0033063 -2.0032432 -2.0032170 -2.0031534 -2.0031505 -2.0030629 -2.0023295 -2.0022720 -2.0022037 -2.0021272 -1.4580570 -0.4014690 -0.3915629 -0.3616705 -0.2574295 -0.1963848 0.2402254 0.2677619 0.3120936 0.3149251 0.3231171 0.3672748 0.3732706 0.4465130 0.4630574 0.4761086 0.4784621 0.4852781 0.5766371 0.5883459 0.6501718 0.6677447 0.7499840 0.8349666 0.8517767 0.8932165 0.9601364 0.9723839 1.0164098 1.0465290 1.0946283 1.0991023 1.1299337 1.1696125 1.1864411 1.1949503 1.2242549 1.2552549 1.2649739 1.2866780 1.2970788 1.3676010 1.4127905 1.4323973 1.5159280 1.5932472 1.6726016 1.7001831 1.7344722 1.7945777 1.8187436 1.8599176 1.8824903 1.9409045 1.9726579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.46000 3235 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3835832 -3.3814256 -3.3800054 -3.3765747 -3.3758021 -2.0032972 -2.0032404 -2.0032146 -2.0031546 -2.0031525 -2.0030783 -2.0023303 -2.0022627 -2.0022116 -2.0021235 -1.4581718 -0.3983071 -0.3909444 -0.3650676 -0.2590049 -0.1955364 0.2392779 0.2703825 0.3111526 0.3149723 0.3232930 0.3692779 0.3716153 0.4485454 0.4622254 0.4780036 0.4792045 0.4870273 0.5704226 0.5942084 0.6439055 0.6674548 0.7510376 0.8248604 0.8611527 0.9016395 0.9641037 0.9828216 1.0042305 1.0385735 1.0913355 1.0999999 1.1386511 1.1611046 1.1884514 1.1977356 1.2130207 1.2524141 1.2657007 1.2882744 1.2968872 1.3635746 1.4170766 1.4395730 1.5141413 1.6002197 1.6688223 1.6914619 1.7518554 1.7881308 1.8012677 1.8578054 1.8865686 1.9331163 1.9560843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1104.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.80000 0.46000 3236 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851040 -3.3835739 -3.3814337 -3.3799193 -3.3765830 -3.3757930 -2.0032939 -2.0032362 -2.0032004 -2.0031751 -2.0031521 -2.0030636 -2.0023183 -2.0022626 -2.0021876 -2.0021243 -1.4582496 -0.3970941 -0.3884963 -0.3684754 -0.2600840 -0.1949416 0.2385906 0.2721434 0.3104000 0.3150875 0.3236199 0.3688936 0.3722559 0.4507312 0.4609953 0.4793116 0.4796378 0.4880816 0.5659865 0.6007601 0.6359132 0.6682970 0.7521317 0.8170757 0.8689862 0.9130346 0.9611182 0.9790990 1.0076997 1.0353544 1.0871835 1.0961385 1.1491351 1.1585443 1.1892629 1.1971573 1.2040590 1.2501905 1.2661824 1.2900701 1.2967204 1.3589178 1.4127108 1.4602478 1.5083598 1.6071780 1.6654899 1.6800273 1.7620915 1.7774843 1.7997375 1.8636924 1.8886856 1.9270598 1.9393173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.82000 0.46000 3237 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851483 -3.3835697 -3.3814377 -3.3798763 -3.3765871 -3.3757889 -2.0032937 -2.0032362 -2.0031896 -2.0031790 -2.0031488 -2.0030670 -2.0023176 -2.0022826 -2.0021814 -2.0021284 -1.4582889 -0.3968837 -0.3860641 -0.3709931 -0.2606318 -0.1946354 0.2382335 0.2730143 0.3099876 0.3151575 0.3238691 0.3682108 0.3730649 0.4524108 0.4598475 0.4798501 0.4799798 0.4885321 0.5636854 0.6063087 0.6293485 0.6689825 0.7528463 0.8128724 0.8732467 0.9260196 0.9489746 0.9770761 1.0117596 1.0382678 1.0813678 1.0932661 1.1491020 1.1706863 1.1841694 1.1949096 1.1999316 1.2491167 1.2662417 1.2907206 1.2967045 1.3561105 1.4099234 1.4798047 1.4980444 1.6127510 1.6626415 1.6717260 1.7658100 1.7698415 1.8027494 1.8767404 1.8880828 1.9124326 1.9345650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.12000 0.48000 3238 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837876 -3.3834948 -3.3815501 -3.3812590 -3.3762114 -3.3761484 -2.0033278 -2.0033089 -2.0031920 -2.0031495 -2.0030239 -2.0030167 -2.0022926 -2.0022878 -2.0021568 -2.0020780 -1.4552856 -0.4325455 -0.3731680 -0.3590247 -0.2294350 -0.2061688 0.2165549 0.2403992 0.3262472 0.3317346 0.3363809 0.3447717 0.4113442 0.4166418 0.4460013 0.4505504 0.4526320 0.4623329 0.5726158 0.5988131 0.6276780 0.6333620 0.7486023 0.8698836 0.8756284 0.8824582 0.9401322 0.9902523 1.0290497 1.0864613 1.1114533 1.1444931 1.1678936 1.1745309 1.1871465 1.2124791 1.2195556 1.2338067 1.2872336 1.3040492 1.3340594 1.3975596 1.4369386 1.5287397 1.5550115 1.6009374 1.6332481 1.6556783 1.7092986 1.7623444 1.7988838 1.8742894 1.9011168 1.9949690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1298.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 396.477 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.50000 0.14000 0.48000 3239 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838210 -3.3838205 -3.3812294 -3.3812290 -3.3761795 -3.3761790 -2.0033336 -2.0033136 -2.0031937 -2.0031327 -2.0030165 -2.0030021 -2.0022910 -2.0022872 -2.0021478 -2.0020854 -1.4550602 -0.4315496 -0.3725222 -0.3617608 -0.2277749 -0.2062693 0.2169085 0.2364317 0.3256945 0.3317023 0.3382025 0.3470827 0.4103028 0.4135050 0.4433152 0.4529770 0.4535895 0.4622559 0.5655598 0.5951596 0.6225145 0.6283486 0.7540560 0.8673010 0.8784905 0.8882399 0.9367035 1.0029088 1.0394440 1.0902737 1.1133658 1.1435700 1.1602856 1.1794536 1.1896266 1.2096277 1.2188627 1.2379473 1.2856638 1.3050126 1.3421147 1.3878178 1.4560598 1.5329314 1.5591820 1.6140086 1.6157449 1.6709272 1.6959974 1.7706632 1.7882421 1.8709071 1.8947369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 397.648 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.16000 0.48000 3240 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841281 -3.3838523 -3.3812012 -3.3809273 -3.3762085 -3.3761491 -2.0033381 -2.0033181 -2.0031952 -2.0031373 -2.0030094 -2.0029945 -2.0022988 -2.0022831 -2.0021528 -2.0020928 -1.4548506 -0.4299562 -0.3721251 -0.3648598 -0.2264288 -0.2061060 0.2177510 0.2327799 0.3246083 0.3308496 0.3403389 0.3496505 0.4071186 0.4125244 0.4404627 0.4540105 0.4564839 0.4629000 0.5587241 0.5885392 0.6180888 0.6252114 0.7604272 0.8593385 0.8836748 0.8928239 0.9413889 1.0159016 1.0417443 1.0896860 1.1198675 1.1433246 1.1493955 1.1872808 1.1970934 1.2075820 1.2176420 1.2434238 1.2843019 1.3064128 1.3516989 1.3765247 1.4736806 1.5276078 1.5505142 1.6085143 1.6383965 1.6632257 1.7106833 1.7721345 1.7832779 1.8701015 1.8919308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.18000 0.48000 3241 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844126 -3.3838813 -3.3811758 -3.3806492 -3.3762354 -3.3761214 -2.0033418 -2.0033222 -2.0031972 -2.0031445 -2.0030032 -2.0030007 -2.0023118 -2.0022889 -2.0021481 -2.0020994 -1.4546597 -0.4278014 -0.3719449 -0.3682867 -0.2255129 -0.2055845 0.2185723 0.2299538 0.3231404 0.3298036 0.3422786 0.3521473 0.4037727 0.4120893 0.4376727 0.4548186 0.4589932 0.4646320 0.5526256 0.5801603 0.6153791 0.6218421 0.7675063 0.8528454 0.8822414 0.9010490 0.9510631 1.0272159 1.0353266 1.0906004 1.1214768 1.1433444 1.1495870 1.1947444 1.2051094 1.2066278 1.2167045 1.2492575 1.2832332 1.3080250 1.3549275 1.3717165 1.4879097 1.5143285 1.5352006 1.6149109 1.6402512 1.6775607 1.7316600 1.7643284 1.7881046 1.8709027 1.8923318 1.9975129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.20000 0.48000 3242 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846688 -3.3839072 -3.3811522 -3.3803979 -3.3762597 -3.3760962 -2.0033367 -2.0033244 -2.0031942 -2.0031508 -2.0029931 -2.0029750 -2.0022945 -2.0022820 -2.0021431 -2.0020886 -1.4544897 -0.4251337 -0.3722367 -0.3717023 -0.2250764 -0.2046825 0.2185839 0.2286533 0.3213698 0.3290089 0.3437461 0.3544106 0.4007824 0.4119516 0.4350356 0.4556254 0.4602129 0.4674769 0.5476162 0.5719147 0.6123205 0.6186581 0.7751903 0.8487308 0.8786631 0.9103664 0.9612772 1.0248505 1.0331991 1.0930001 1.1246746 1.1403158 1.1601072 1.2004751 1.2036276 1.2103301 1.2229914 1.2548039 1.2827845 1.3098400 1.3421817 1.3825050 1.4901786 1.5049493 1.5185280 1.6254834 1.6339689 1.7067098 1.7438389 1.7658804 1.7944131 1.8716991 1.8947212 1.9767045 1.9852126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.22000 0.48000 3243 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848943 -3.3839302 -3.3811325 -3.3801796 -3.3762812 -3.3760758 -2.0033573 -2.0033367 -2.0032014 -2.0031687 -2.0030103 -2.0029724 -2.0023070 -2.0022933 -2.0021737 -2.0020921 -1.4543427 -0.4220162 -0.3760355 -0.3719747 -0.2250623 -0.2034883 0.2174828 0.2290232 0.3194169 0.3287511 0.3445632 0.3563523 0.3981950 0.4122028 0.4325532 0.4563691 0.4606385 0.4704307 0.5438983 0.5650159 0.6072915 0.6164998 0.7834016 0.8474256 0.8752202 0.9182703 0.9683103 1.0129414 1.0344177 1.1017180 1.1302602 1.1386976 1.1703423 1.1975564 1.2078736 1.2085313 1.2343021 1.2594872 1.2833777 1.3099987 1.3277085 1.3943616 1.4728284 1.5020441 1.5109326 1.6256779 1.6446257 1.7244256 1.7555386 1.7758820 1.8054804 1.8699030 1.8964040 1.9500875 1.9686485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.24000 0.48000 3244 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850839 -3.3839498 -3.3811156 -3.3799957 -3.3762995 -3.3760577 -2.0033693 -2.0033455 -2.0032049 -2.0031714 -2.0030194 -2.0029816 -2.0023245 -2.0023101 -2.0021756 -2.0021026 -1.4542204 -0.4185302 -0.3801921 -0.3721360 -0.2253316 -0.2021709 0.2159390 0.2302134 0.3174886 0.3291557 0.3446412 0.3579515 0.3960411 0.4129144 0.4302141 0.4569620 0.4607401 0.4727777 0.5414661 0.5602605 0.6005350 0.6150572 0.7919876 0.8487570 0.8725666 0.9229364 0.9698192 0.9991957 1.0403790 1.1145004 1.1347230 1.1404463 1.1770578 1.1932507 1.2065418 1.2132938 1.2428822 1.2646287 1.2848035 1.3044996 1.3220114 1.4011387 1.4548020 1.4890348 1.5158588 1.6295693 1.6555991 1.7288584 1.7776808 1.7816697 1.8222593 1.8636462 1.8952970 1.9304981 1.9531919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.26000 0.48000 3245 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852329 -3.3839649 -3.3811016 -3.3798493 -3.3763135 -3.3760426 -2.0033643 -2.0033352 -2.0031972 -2.0031709 -2.0030137 -2.0029626 -2.0023244 -2.0022993 -2.0021767 -2.0020944 -1.4541238 -0.4147935 -0.3844350 -0.3723098 -0.2257252 -0.2009209 0.2145341 0.2314764 0.3157973 0.3302122 0.3439870 0.3592004 0.3943346 0.4140818 0.4279649 0.4572853 0.4607785 0.4742956 0.5399600 0.5582960 0.5927919 0.6139430 0.8005649 0.8519513 0.8710331 0.9231669 0.9676735 0.9852292 1.0540694 1.1252698 1.1363123 1.1485190 1.1763346 1.1896102 1.2075675 1.2179870 1.2443487 1.2706087 1.2830475 1.3024377 1.3254750 1.3983973 1.4376173 1.4839956 1.5185119 1.6402344 1.6611686 1.7358484 1.7793583 1.7936457 1.8401638 1.8561831 1.8913475 1.9227649 1.9456727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 673.865 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.28000 0.48000 3246 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853421 -3.3839760 -3.3810919 -3.3797435 -3.3763243 -3.3760320 -2.0033697 -2.0033500 -2.0031946 -2.0031780 -2.0030284 -2.0029601 -2.0023450 -2.0022963 -2.0021800 -2.0021067 -1.4540542 -0.4110108 -0.3885700 -0.3724623 -0.2261060 -0.1999051 0.2134874 0.2324703 0.3144955 0.3317713 0.3427330 0.3600848 0.3930900 0.4156099 0.4257844 0.4573179 0.4608697 0.4750729 0.5389041 0.5594316 0.5846335 0.6130930 0.8083197 0.8556389 0.8708772 0.9196694 0.9631622 0.9753903 1.0721107 1.1288520 1.1388789 1.1572552 1.1721240 1.1863562 1.2079713 1.2221786 1.2405262 1.2679873 1.2848232 1.3103707 1.3320816 1.3880664 1.4203766 1.4864453 1.5192726 1.6548967 1.6642192 1.7440310 1.7694010 1.7969492 1.8455295 1.8581299 1.8911329 1.9241831 1.9510641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.48000 3247 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854074 -3.3839823 -3.3810858 -3.3796787 -3.3763300 -3.3760253 -2.0033607 -2.0033521 -2.0031838 -2.0031727 -2.0030094 -2.0029542 -2.0023359 -2.0022910 -2.0021688 -2.0021016 -1.4540122 -0.4076676 -0.3921199 -0.3725652 -0.2263737 -0.1992457 0.2128596 0.2330786 0.3136846 0.3334583 0.3412431 0.3606169 0.3923350 0.4172439 0.4238197 0.4572194 0.4609913 0.4753859 0.5381777 0.5633415 0.5766305 0.6125541 0.8139683 0.8583230 0.8718692 0.9153982 0.9565620 0.9722941 1.0910838 1.1270551 1.1389985 1.1558468 1.1788882 1.1848875 1.2037188 1.2269852 1.2363393 1.2628513 1.2887822 1.3206167 1.3401740 1.3766378 1.4053899 1.4908816 1.5190248 1.6596802 1.6798992 1.7370437 1.7633261 1.8024096 1.8341250 1.8621825 1.9015980 1.9265629 1.9703465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1045.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.68000 0.32000 0.48000 3248 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3839844 -3.3810837 -3.3796580 -3.3763321 -3.3760235 -2.0033548 -2.0033484 -2.0031886 -2.0031706 -2.0030087 -2.0029442 -2.0023511 -2.0023042 -2.0021814 -2.0020949 -1.4539981 -0.4061036 -0.3937522 -0.3726014 -0.2264695 -0.1990176 0.2126507 0.2332805 0.3134102 0.3343315 0.3404380 0.3607933 0.3920754 0.4181431 0.4228171 0.4571629 0.4610432 0.4754527 0.5379116 0.5688549 0.5697839 0.6123681 0.8160729 0.8592462 0.8725548 0.9135136 0.9535498 0.9718160 1.1026433 1.1221495 1.1374561 1.1545459 1.1815360 1.1904337 1.1968671 1.2291729 1.2345501 1.2608115 1.2901463 1.3257539 1.3442203 1.3711431 1.3986759 1.4929053 1.5187326 1.6597642 1.6946711 1.7226521 1.7650091 1.8077250 1.8259046 1.8619794 1.9084142 1.9269444 1.9913923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.48000 3249 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836170 -3.3835391 -3.3814864 -3.3814088 -3.3764144 -3.3759547 -2.0033371 -2.0032826 -2.0031971 -2.0031600 -2.0031206 -2.0030399 -2.0022908 -2.0022676 -2.0021929 -2.0021071 -1.4567760 -0.4253030 -0.3821155 -0.3518804 -0.2422188 -0.2029081 0.2317997 0.2542125 0.3179902 0.3206200 0.3288738 0.3489697 0.3939844 0.4404610 0.4565132 0.4573061 0.4589918 0.4738724 0.5804188 0.6134109 0.6379403 0.6764025 0.7436987 0.8188360 0.8870341 0.8928249 0.9319990 0.9373534 0.9974189 1.1003210 1.1075599 1.1167646 1.1647644 1.1675883 1.1749041 1.2129294 1.2294058 1.2492293 1.2918467 1.2920233 1.3257980 1.3512358 1.4413763 1.4479509 1.4941947 1.5554460 1.6331350 1.6835278 1.7729708 1.7995279 1.8761383 1.9000940 1.9329922 1.9659238 1.9948786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.48000 3250 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838865 -3.3835433 -3.3814794 -3.3811385 -3.3764447 -3.3759257 -2.0033326 -2.0032762 -2.0031971 -2.0031659 -2.0031289 -2.0030432 -2.0023079 -2.0022604 -2.0021992 -2.0021067 -1.4570098 -0.4220171 -0.3840619 -0.3525263 -0.2446911 -0.2019016 0.2360935 0.2543887 0.3166664 0.3189930 0.3273975 0.3517710 0.3899489 0.4409567 0.4594379 0.4608860 0.4620672 0.4760224 0.5792580 0.6093342 0.6417185 0.6767710 0.7450215 0.8216702 0.8783253 0.8999466 0.9190736 0.9397376 1.0062936 1.0964568 1.1085001 1.1266882 1.1496893 1.1580203 1.1781943 1.2092591 1.2373270 1.2518602 1.2892141 1.2912938 1.3262346 1.3339775 1.4371928 1.4625381 1.4785298 1.5592748 1.6394587 1.6810321 1.7659921 1.8142185 1.8603300 1.8985180 1.9506468 1.9653977 1.9906755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.48000 3251 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841665 -3.3835167 -3.3815028 -3.3808583 -3.3764725 -3.3758991 -2.0033319 -2.0032670 -2.0032089 -2.0031510 -2.0031253 -2.0030446 -2.0023094 -2.0022663 -2.0021937 -2.0021248 -1.4572280 -0.4182493 -0.3859550 -0.3537734 -0.2471755 -0.2007856 0.2395376 0.2552213 0.3155469 0.3173238 0.3261440 0.3549063 0.3860663 0.4412817 0.4605349 0.4643411 0.4669441 0.4779070 0.5788796 0.6032829 0.6448222 0.6755818 0.7465514 0.8262857 0.8716986 0.8961748 0.9171465 0.9466323 1.0170063 1.0893515 1.1017661 1.1295425 1.1441931 1.1527219 1.1830807 1.2046948 1.2446361 1.2542689 1.2863258 1.2883646 1.3100738 1.3395367 1.4292713 1.4611311 1.4798390 1.5651717 1.6501005 1.6809677 1.7548109 1.8254196 1.8471647 1.8926704 1.9397397 1.9748074 1.9954418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.70000 0.48000 3252 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844197 -3.3834917 -3.3815247 -3.3806060 -3.3764977 -3.3758750 -2.0033202 -2.0032574 -2.0032077 -2.0031538 -2.0031361 -2.0030495 -2.0023090 -2.0022770 -2.0022004 -2.0021259 -1.4574266 -0.4140805 -0.3877130 -0.3556318 -0.2495846 -0.1996164 0.2412912 0.2575462 0.3146147 0.3156007 0.3251667 0.3582271 0.3824194 0.4417934 0.4612308 0.4676385 0.4714028 0.4796266 0.5795634 0.5958883 0.6471762 0.6728934 0.7480930 0.8323273 0.8646035 0.8860967 0.9287430 0.9540625 1.0268779 1.0807001 1.0959513 1.1124655 1.1413937 1.1654520 1.1874747 1.1990808 1.2506005 1.2554793 1.2753102 1.2862938 1.3009757 1.3512357 1.4198052 1.4486945 1.4903883 1.5723465 1.6660114 1.6817469 1.7425236 1.8245101 1.8450039 1.8849255 1.9150711 1.9682797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 682.692 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.72000 0.48000 3253 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846413 -3.3834693 -3.3815454 -3.3803851 -3.3765198 -3.3758539 -2.0033185 -2.0032547 -2.0032079 -2.0031553 -2.0031440 -2.0030668 -2.0023105 -2.0022748 -2.0022023 -2.0021292 -1.4576018 -0.4096260 -0.3892451 -0.3580862 -0.2518209 -0.1984628 0.2415069 0.2611247 0.3130476 0.3147704 0.3244233 0.3615395 0.3790985 0.4426800 0.4615617 0.4706649 0.4747611 0.4814219 0.5814928 0.5879136 0.6486503 0.6688958 0.7495652 0.8401777 0.8528172 0.8839768 0.9434434 0.9614612 1.0304866 1.0704174 1.0917356 1.1028514 1.1360315 1.1771306 1.1906752 1.1935689 1.2511073 1.2547467 1.2634674 1.2855296 1.2984252 1.3646826 1.4121576 1.4366137 1.4982190 1.5800020 1.6793627 1.6884792 1.7312537 1.8150266 1.8471420 1.8772803 1.8890533 1.9542819 1.9949952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.74000 0.48000 3254 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848269 -3.3834503 -3.3815623 -3.3801988 -3.3765384 -3.3758359 -2.0033006 -2.0032484 -2.0032073 -2.0031513 -2.0031399 -2.0030586 -2.0023051 -2.0022720 -2.0021996 -2.0021245 -1.4577502 -0.4050710 -0.3904250 -0.3610832 -0.2537882 -0.1973976 0.2410057 0.2649921 0.3110225 0.3148288 0.3238479 0.3646064 0.3762092 0.4440457 0.4614605 0.4733252 0.4767360 0.4834053 0.5801399 0.5848072 0.6481931 0.6648614 0.7511620 0.8391550 0.8497611 0.8877174 0.9584133 0.9695238 1.0226528 1.0608736 1.0887745 1.1030630 1.1333033 1.1776081 1.1918393 1.1957856 1.2374652 1.2563536 1.2620302 1.2859374 1.2976680 1.3731191 1.4129644 1.4266831 1.5033241 1.5878771 1.6776732 1.7054936 1.7274480 1.8059145 1.8340769 1.8696157 1.8806195 1.9401942 1.9872675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1004.163 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.76000 0.48000 3255 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3834351 -3.3815760 -3.3800510 -3.3765533 -3.3758220 -2.0033048 -2.0032452 -2.0032157 -2.0031530 -2.0031406 -2.0030637 -2.0023153 -2.0022553 -2.0022062 -2.0021167 -1.4578688 -0.4007904 -0.3909952 -0.3645084 -0.2554033 -0.1964892 0.2403437 0.2684233 0.3091223 0.3152961 0.3233987 0.3671377 0.3739104 0.4458995 0.4608463 0.4755033 0.4776914 0.4851803 0.5734134 0.5893725 0.6439637 0.6630866 0.7530380 0.8265188 0.8598074 0.8950347 0.9675386 0.9815156 1.0082793 1.0527605 1.0860514 1.1053927 1.1363682 1.1697453 1.1948206 1.1989817 1.2239818 1.2553984 1.2629249 1.2868361 1.2976544 1.3712032 1.4125590 1.4329862 1.5056021 1.5958408 1.6731680 1.7040867 1.7427873 1.7957404 1.8143197 1.8640191 1.8853173 1.9293174 1.9742336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 0.48000 3256 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850831 -3.3834241 -3.3815861 -3.3799440 -3.3765639 -3.3758118 -2.0033078 -2.0032426 -2.0032130 -2.0031727 -2.0031540 -2.0030577 -2.0022959 -2.0022671 -2.0022004 -2.0021267 -1.4579553 -0.3976412 -0.3903367 -0.3681197 -0.2566013 -0.1957962 0.2397810 0.2710316 0.3075807 0.3159400 0.3230599 0.3686935 0.3725545 0.4481311 0.4597012 0.4771205 0.4781195 0.4863937 0.5682645 0.5949548 0.6367995 0.6634264 0.7550861 0.8161892 0.8683945 0.9057727 0.9688988 0.9841259 1.0067833 1.0463033 1.0839889 1.1002254 1.1473789 1.1632849 1.1965593 1.1993510 1.2130799 1.2536694 1.2636412 1.2877659 1.2980835 1.3657717 1.4061571 1.4529761 1.5046102 1.6039837 1.6681514 1.6946899 1.7587983 1.7817131 1.8072883 1.8649624 1.8888015 1.9234824 1.9560533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 795.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.48000 3257 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851489 -3.3834176 -3.3815920 -3.3798797 -3.3765704 -3.3758055 -2.0033054 -2.0032401 -2.0032027 -2.0031732 -2.0031558 -2.0030629 -2.0022925 -2.0022822 -2.0021955 -2.0021328 -1.4580079 -0.3963569 -0.3882814 -0.3713455 -0.2573370 -0.1953621 0.2394200 0.2726370 0.3065719 0.3164905 0.3228459 0.3689447 0.3724208 0.4503646 0.4582222 0.4781155 0.4782929 0.4870196 0.5650663 0.6006280 0.6295340 0.6642074 0.7568335 0.8092419 0.8739007 0.9195067 0.9579974 0.9805793 1.0191076 1.0432434 1.0826532 1.0901384 1.1563017 1.1656554 1.1925727 1.1987949 1.2067343 1.2523404 1.2639870 1.2880245 1.2987354 1.3613572 1.4019101 1.4726636 1.4995213 1.6119049 1.6634224 1.6847266 1.7656903 1.7715975 1.8092964 1.8744376 1.8886065 1.9182019 1.9394484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.48000 3258 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851716 -3.3834154 -3.3815938 -3.3798574 -3.3765718 -3.3758030 -2.0033039 -2.0032397 -2.0031919 -2.0031751 -2.0031473 -2.0030512 -2.0022948 -2.0022851 -2.0021792 -2.0021258 -1.4580256 -0.3961131 -0.3870102 -0.3728232 -0.2575849 -0.1952140 0.2392965 0.2731783 0.3062221 0.3167055 0.3227719 0.3688239 0.3725810 0.4515274 0.4573391 0.4783398 0.4784626 0.4872041 0.5639811 0.6035500 0.6259962 0.6645470 0.7575558 0.8067538 0.8757587 0.9302627 0.9466363 0.9805050 1.0243298 1.0437438 1.0817376 1.0847271 1.1563086 1.1762982 1.1838939 1.1991583 1.2051696 1.2522124 1.2642649 1.2881898 1.2990710 1.3597057 1.4004615 1.4861629 1.4915105 1.6157580 1.6609296 1.6804193 1.7666566 1.7686966 1.8109520 1.8859514 1.8869447 1.9091529 1.9350853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.12000 0.50000 3259 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836438 -3.3836432 -3.3814026 -3.3814022 -3.3761801 -3.3761798 -2.0033382 -2.0033095 -2.0031961 -2.0031516 -2.0030249 -2.0030071 -2.0022946 -2.0022890 -2.0021524 -2.0020774 -1.4552661 -0.4327636 -0.3730304 -0.3589808 -0.2293451 -0.2061234 0.2163160 0.2400113 0.3266440 0.3323102 0.3361934 0.3445442 0.4129246 0.4152003 0.4458728 0.4509686 0.4516164 0.4621934 0.5728934 0.5986796 0.6294987 0.6310400 0.7483411 0.8724993 0.8756791 0.8791831 0.9401989 0.9901900 1.0311666 1.0902787 1.1079865 1.1462453 1.1681085 1.1766441 1.1835094 1.2124693 1.2194159 1.2324874 1.2871490 1.3039208 1.3336942 1.3973729 1.4379332 1.5335127 1.5618764 1.6092686 1.6122883 1.6660347 1.6972813 1.7618625 1.7987350 1.8755018 1.9000773 1.9970216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 795.296 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.14000 0.50000 3260 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839608 -3.3836755 -3.3813733 -3.3810902 -3.3762099 -3.3761488 -2.0033334 -2.0033130 -2.0031953 -2.0031324 -2.0030196 -2.0030118 -2.0022918 -2.0022862 -2.0021525 -2.0020862 -1.4550795 -0.4313252 -0.3726765 -0.3618081 -0.2280316 -0.2061097 0.2172423 0.2366435 0.3253251 0.3313926 0.3384010 0.3470483 0.4092291 0.4144706 0.4434013 0.4523739 0.4547518 0.4624618 0.5657556 0.5947707 0.6219733 0.6294471 0.7539815 0.8669297 0.8773160 0.8903724 0.9365363 1.0029650 1.0365264 1.0884176 1.1151287 1.1442022 1.1609650 1.1806711 1.1896525 1.2090513 1.2187796 1.2383972 1.2855434 1.3050278 1.3423696 1.3875838 1.4557156 1.5278825 1.5525098 1.6047419 1.6357738 1.6593237 1.7100349 1.7711872 1.7874134 1.8717691 1.8952068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.16000 0.50000 3261 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842568 -3.3837056 -3.3813461 -3.3807990 -3.3762380 -3.3761198 -2.0033366 -2.0033107 -2.0031919 -2.0031368 -2.0030072 -2.0029990 -2.0023000 -2.0022788 -2.0021497 -2.0020851 -1.4549083 -0.4293015 -0.3725451 -0.3650143 -0.2271056 -0.2057449 0.2183315 0.2338575 0.3235916 0.3301232 0.3406178 0.3495698 0.4054189 0.4140977 0.4407759 0.4536948 0.4580922 0.4634737 0.5593186 0.5877510 0.6178669 0.6270755 0.7603250 0.8589642 0.8803944 0.8985368 0.9406374 1.0152025 1.0333495 1.0881328 1.1166456 1.1476112 1.1555903 1.1872511 1.1987333 1.2058773 1.2176088 1.2451712 1.2843227 1.3066029 1.3513251 1.3774036 1.4711063 1.5130528 1.5372031 1.6116806 1.6375402 1.6745375 1.7307438 1.7742947 1.7817243 1.8704955 1.8942089 1.9982191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.18000 0.50000 3262 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845276 -3.3837328 -3.3813217 -3.3805336 -3.3762635 -3.3760934 -2.0033310 -2.0033118 -2.0031928 -2.0031441 -2.0030075 -2.0029973 -2.0023045 -2.0022866 -2.0021477 -2.0020889 -1.4547543 -0.4267362 -0.3725979 -0.3685590 -0.2266461 -0.2049730 0.2189548 0.2322285 0.3215263 0.3290133 0.3424582 0.3519200 0.4019924 0.4138945 0.4382111 0.4550396 0.4601491 0.4657847 0.5539264 0.5794487 0.6155516 0.6239518 0.7672549 0.8528384 0.8802194 0.9058714 0.9497767 1.0209940 1.0278027 1.0882300 1.1166106 1.1521872 1.1578908 1.1940786 1.2025416 1.2075482 1.2179982 1.2517085 1.2832303 1.3079772 1.3509670 1.3760027 1.4819985 1.4947790 1.5204648 1.6214599 1.6319291 1.7055111 1.7440916 1.7732955 1.7875858 1.8700478 1.8962693 1.9893516 1.9916782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.20000 0.50000 3263 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847687 -3.3837575 -3.3812998 -3.3802987 -3.3762866 -3.3760705 -2.0033383 -2.0033328 -2.0031957 -2.0031506 -2.0030140 -2.0029747 -2.0022998 -2.0022931 -2.0021493 -2.0020878 -1.4546195 -0.4236869 -0.3729752 -0.3722057 -0.2266291 -0.2038461 0.2186087 0.2321276 0.3192173 0.3284147 0.3437003 0.3540275 0.3989884 0.4140186 0.4357678 0.4563428 0.4608792 0.4688590 0.5498101 0.5717459 0.6127399 0.6208251 0.7747396 0.8492787 0.8779312 0.9130388 0.9586643 1.0145406 1.0265862 1.0925706 1.1210949 1.1502893 1.1684589 1.1969644 1.2017975 1.2090828 1.2261524 1.2573669 1.2829288 1.3091899 1.3378944 1.3860057 1.4706186 1.4952740 1.5030930 1.6199220 1.6453711 1.7254662 1.7535993 1.7820206 1.7983539 1.8684145 1.8994612 1.9619933 1.9777902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1296.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.22000 0.50000 3264 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849768 -3.3837783 -3.3812810 -3.3800967 -3.3763066 -3.3760507 -2.0033636 -2.0033276 -2.0032019 -2.0031673 -2.0030188 -2.0029809 -2.0023079 -2.0022933 -2.0021672 -2.0020931 -1.4545051 -0.4202271 -0.3766000 -0.3729202 -0.2269360 -0.2025136 0.2175217 0.2331484 0.3168665 0.3284884 0.3442064 0.3558441 0.3964242 0.4145772 0.4334464 0.4575207 0.4610344 0.4715751 0.5470381 0.5657683 0.6078521 0.6187145 0.7827327 0.8484320 0.8751637 0.9184836 0.9626548 1.0043035 1.0279997 1.1034106 1.1280086 1.1493390 1.1762430 1.1924516 1.2065199 1.2085416 1.2372389 1.2617446 1.2840822 1.3079467 1.3251432 1.3952455 1.4525845 1.4869112 1.5019098 1.6220617 1.6598577 1.7258979 1.7773149 1.7867893 1.8171153 1.8636692 1.9004594 1.9375165 1.9620214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.24000 0.50000 3265 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851455 -3.3837955 -3.3812655 -3.3799318 -3.3763233 -3.3760345 -2.0033667 -2.0033425 -2.0031980 -2.0031728 -2.0030253 -2.0029795 -2.0023236 -2.0023130 -2.0021777 -2.0021118 -1.4544123 -0.4164589 -0.3808489 -0.3731891 -0.2274080 -0.2011678 0.2162682 0.2345328 0.3147156 0.3292608 0.3439391 0.3573428 0.3943203 0.4156028 0.4311983 0.4584120 0.4610112 0.4734718 0.5453491 0.5623096 0.6011362 0.6174740 0.7910629 0.8497443 0.8728660 0.9206456 0.9616813 0.9901590 1.0392959 1.1147516 1.1372014 1.1495339 1.1777976 1.1872686 1.2071402 1.2136480 1.2447664 1.2658276 1.2850079 1.3018879 1.3220032 1.3962360 1.4367759 1.4772033 1.5064709 1.6305951 1.6682193 1.7285135 1.7848199 1.7964223 1.8377035 1.8577849 1.8977335 1.9232699 1.9510292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.26000 0.50000 3266 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852755 -3.3838091 -3.3812539 -3.3798053 -3.3763359 -3.3760220 -2.0033663 -2.0033509 -2.0031988 -2.0031775 -2.0030377 -2.0029859 -2.0023448 -2.0022994 -2.0021820 -2.0021145 -1.4543420 -0.4125421 -0.3851225 -0.3734225 -0.2278963 -0.1999900 0.2152025 0.2357758 0.3129625 0.3306421 0.3429683 0.3584884 0.3927082 0.4170534 0.4289881 0.4588070 0.4611160 0.4745416 0.5441902 0.5619334 0.5934730 0.6166383 0.7992618 0.8518164 0.8718000 0.9192276 0.9591626 0.9763971 1.0569612 1.1217863 1.1471629 1.1523404 1.1723569 1.1830918 1.2078777 1.2192642 1.2448141 1.2691057 1.2819082 1.3043563 1.3253521 1.3874745 1.4211880 1.4773099 1.5091725 1.6450195 1.6698252 1.7367264 1.7779479 1.7969280 1.8505947 1.8595139 1.8964420 1.9224136 1.9496116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1168.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.66000 0.28000 0.50000 3267 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853627 -3.3838172 -3.3812454 -3.3797195 -3.3763440 -3.3760130 -2.0033593 -2.0033305 -2.0031843 -2.0031781 -2.0030291 -2.0029574 -2.0023367 -2.0022943 -2.0021789 -2.0021076 -1.4542948 -0.4087982 -0.3890993 -0.3735962 -0.2282851 -0.1991232 0.2144665 0.2366521 0.3117405 0.3323930 0.3415206 0.3592643 0.3916122 0.4187924 0.4268369 0.4587769 0.4614066 0.4750005 0.5432728 0.5645194 0.5856544 0.6160792 0.8063580 0.8529269 0.8725094 0.9161338 0.9548802 0.9678701 1.0768529 1.1239736 1.1490188 1.1553320 1.1728246 1.1799976 1.2060762 1.2249920 1.2399988 1.2662176 1.2840077 1.3136590 1.3311621 1.3749998 1.4058431 1.4823555 1.5103964 1.6625079 1.6708672 1.7395516 1.7638343 1.7991478 1.8409178 1.8679885 1.9058669 1.9279936 1.9616302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.50000 3268 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854063 -3.3838215 -3.3812413 -3.3796769 -3.3763478 -3.3760083 -2.0033459 -2.0033271 -2.0031784 -2.0031678 -2.0030129 -2.0029504 -2.0023447 -2.0023069 -2.0021708 -2.0020962 -1.4542711 -0.4060784 -0.3919340 -0.3736886 -0.2284981 -0.1986652 0.2140964 0.2370931 0.3111165 0.3339034 0.3401710 0.3596525 0.3910531 0.4203840 0.4250712 0.4586603 0.4616220 0.4751413 0.5427291 0.5687830 0.5788685 0.6157913 0.8107251 0.8528590 0.8738863 0.9139232 0.9499644 0.9655382 1.0943190 1.1205084 1.1442282 1.1553428 1.1756620 1.1863238 1.1996118 1.2297982 1.2351639 1.2632727 1.2866968 1.3223804 1.3361883 1.3652220 1.3951126 1.4864153 1.5106800 1.6655514 1.6895733 1.7207057 1.7638797 1.8041712 1.8295933 1.8687340 1.9181987 1.9304689 1.9830003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.50000 3269 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834758 -3.3833938 -3.3816341 -3.3815522 -3.3763835 -3.3759851 -2.0033360 -2.0032934 -2.0032017 -2.0031621 -2.0030997 -2.0030248 -2.0022929 -2.0022717 -2.0021886 -2.0021017 -1.4565485 -0.4280820 -0.3804204 -0.3515470 -0.2402201 -0.2032345 0.2274319 0.2530674 0.3195483 0.3233398 0.3304214 0.3462149 0.3980593 0.4395722 0.4520832 0.4541493 0.4573392 0.4721218 0.5844038 0.6155442 0.6318849 0.6770938 0.7402096 0.8163626 0.8841057 0.8954661 0.9325404 0.9467492 0.9922340 1.0961512 1.1021895 1.1280876 1.1726782 1.1780249 1.1802553 1.2158046 1.2219704 1.2452358 1.2930595 1.2937919 1.3249465 1.3694142 1.4276078 1.4450855 1.5119662 1.5479229 1.6249623 1.6865065 1.7683820 1.7886688 1.8879644 1.8962085 1.9233784 1.9695589 1.9952624 1.9964461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.50000 3270 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837538 -3.3833989 -3.3816266 -3.3812740 -3.3764142 -3.3759552 -2.0033352 -2.0032848 -2.0032016 -2.0031674 -2.0031208 -2.0030360 -2.0023125 -2.0022686 -2.0021982 -2.0021038 -1.4567578 -0.4251443 -0.3822507 -0.3521508 -0.2423039 -0.2023877 0.2317970 0.2530954 0.3180981 0.3212259 0.3290443 0.3489826 0.3938875 0.4398067 0.4564399 0.4574211 0.4591860 0.4743983 0.5823822 0.6119014 0.6361250 0.6768121 0.7417747 0.8193633 0.8862063 0.8911792 0.9231786 0.9438726 1.0004340 1.0922257 1.1178049 1.1234089 1.1625006 1.1659340 1.1855723 1.2124738 1.2288916 1.2474612 1.2905579 1.2931599 1.3279478 1.3515026 1.4386641 1.4432614 1.4908408 1.5520154 1.6304698 1.6835715 1.7740643 1.7976475 1.8802582 1.9004963 1.9350559 1.9641802 1.9871971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 641.339 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.66000 0.50000 3271 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840453 -3.3833714 -3.3816509 -3.3809817 -3.3764428 -3.3759273 -2.0033327 -2.0032732 -2.0032087 -2.0031496 -2.0031221 -2.0030398 -2.0023068 -2.0022727 -2.0021944 -2.0021219 -1.4569557 -0.4216786 -0.3840863 -0.3533478 -0.2444364 -0.2014218 0.2359904 0.2533431 0.3168205 0.3189160 0.3278678 0.3520805 0.3898378 0.4397947 0.4583021 0.4609712 0.4634225 0.4764519 0.5808513 0.6062692 0.6397066 0.6749696 0.7437357 0.8247354 0.8783425 0.8949756 0.9129319 0.9494886 1.0110311 1.0862631 1.1123673 1.1394155 1.1451042 1.1590652 1.1905908 1.2087465 1.2365720 1.2506334 1.2879656 1.2919254 1.3244835 1.3411547 1.4341554 1.4574268 1.4709069 1.5582552 1.6399381 1.6832341 1.7644560 1.8144548 1.8656731 1.8991940 1.9501378 1.9578532 1.9870159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.50000 3272 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843134 -3.3833450 -3.3816751 -3.3807140 -3.3764693 -3.3759017 -2.0033200 -2.0032624 -2.0032110 -2.0031519 -2.0031254 -2.0030453 -2.0023129 -2.0022674 -2.0021935 -2.0021263 -1.4571386 -0.4177509 -0.3858502 -0.3551483 -0.2465581 -0.2003714 0.2391207 0.2547115 0.3157065 0.3164116 0.3269370 0.3553685 0.3860004 0.4399598 0.4591055 0.4643732 0.4681768 0.4782829 0.5801459 0.5992163 0.6423583 0.6719630 0.7459388 0.8313190 0.8715804 0.8862247 0.9197758 0.9566927 1.0220450 1.0803565 1.1049157 1.1235068 1.1509014 1.1615841 1.1942641 1.2037953 1.2436621 1.2538805 1.2844665 1.2880993 1.3091602 1.3500306 1.4270512 1.4524868 1.4710072 1.5655480 1.6546342 1.6840222 1.7522995 1.8247156 1.8562632 1.8933786 1.9286326 1.9718239 1.9888645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.50000 3273 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845516 -3.3833212 -3.3816968 -3.3804773 -3.3764930 -3.3758790 -2.0033229 -2.0032582 -2.0032122 -2.0031548 -2.0031334 -2.0030443 -2.0023146 -2.0022797 -2.0021982 -2.0021277 -1.4573029 -0.4134501 -0.3874632 -0.3575422 -0.2485892 -0.1992922 0.2405676 0.2577511 0.3132615 0.3153901 0.3261687 0.3586781 0.3824627 0.4404938 0.4595238 0.4675596 0.4721514 0.4800051 0.5805519 0.5913641 0.6442017 0.6678564 0.7482089 0.8386940 0.8607520 0.8813823 0.9340372 0.9640368 1.0297202 1.0742855 1.0969851 1.1099876 1.1451117 1.1753835 1.1954516 1.1996683 1.2494989 1.2563043 1.2714821 1.2858393 1.3015660 1.3637715 1.4193384 1.4363727 1.4817525 1.5734052 1.6746725 1.6844588 1.7400792 1.8234420 1.8558285 1.8858655 1.9012485 1.9602959 1.9889852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1486.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 692.239 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.72000 0.50000 3274 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847556 -3.3833003 -3.3817152 -3.3802732 -3.3765130 -3.3758591 -2.0033052 -2.0032543 -2.0032048 -2.0031468 -2.0031253 -2.0030537 -2.0023069 -2.0022680 -2.0021959 -2.0021244 -1.4574453 -0.4089010 -0.3888381 -0.3604893 -0.2504410 -0.1982512 0.2407809 0.2618597 0.3102960 0.3152792 0.3254562 0.3618079 0.3793262 0.4415117 0.4595569 0.4704251 0.4748602 0.4817869 0.5822475 0.5835129 0.6448375 0.6631820 0.7506199 0.8413759 0.8526521 0.8834808 0.9507687 0.9711244 1.0276970 1.0689694 1.0889696 1.1066844 1.1403033 1.1824756 1.1930927 1.2011790 1.2513416 1.2541874 1.2602959 1.2854842 1.2994919 1.3763959 1.4143391 1.4244674 1.4900062 1.5817084 1.6823679 1.6984489 1.7305416 1.8152980 1.8506780 1.8781060 1.8826191 1.9427560 1.9905162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.50000 3275 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849235 -3.3832833 -3.3817306 -3.3801064 -3.3765300 -3.3758432 -2.0033113 -2.0032496 -2.0032089 -2.0031517 -2.0031282 -2.0030641 -2.0023160 -2.0022758 -2.0022053 -2.0021235 -1.4575630 -0.4043047 -0.3898564 -0.3639039 -0.2520294 -0.1973179 0.2404992 0.2660761 0.3074205 0.3156680 0.3247260 0.3645283 0.3766936 0.4430723 0.4591155 0.4728598 0.4762837 0.4835236 0.5763803 0.5853495 0.6426892 0.6598127 0.7533749 0.8293982 0.8603021 0.8894924 0.9666280 0.9792466 1.0151298 1.0646296 1.0825933 1.1102769 1.1378717 1.1772143 1.1971318 1.2027890 1.2364434 1.2562292 1.2602801 1.2855083 1.2989115 1.3789579 1.4073836 1.4293314 1.4957999 1.5903266 1.6780187 1.7138856 1.7318732 1.8040203 1.8295568 1.8686614 1.8876294 1.9285590 1.9865875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 862.587 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.76000 0.50000 3276 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850519 -3.3832704 -3.3817428 -3.3799788 -3.3765428 -3.3758309 -2.0033051 -2.0032460 -2.0032098 -2.0031657 -2.0031417 -2.0030520 -2.0022958 -2.0022700 -2.0021992 -2.0021183 -1.4576534 -0.4000562 -0.3902867 -0.3676131 -0.2532829 -0.1965561 0.2401346 0.2697430 0.3048804 0.3164580 0.3239432 0.3665956 0.3747344 0.4451435 0.4581176 0.4747713 0.4768801 0.4848695 0.5706583 0.5896632 0.6369446 0.6590941 0.7565572 0.8170551 0.8690364 0.8991529 0.9742863 0.9885301 1.0040601 1.0596914 1.0785494 1.1088327 1.1434837 1.1705706 1.2004119 1.2034564 1.2233778 1.2566274 1.2609775 1.2860573 1.2992720 1.3736761 1.3992191 1.4473059 1.4991944 1.5994929 1.6721642 1.7088263 1.7507180 1.7883042 1.8150176 1.8651195 1.8943220 1.9197922 1.9737937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.50000 3277 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851392 -3.3832618 -3.3817508 -3.3798926 -3.3765513 -3.3758227 -2.0033139 -2.0032419 -2.0032052 -2.0031667 -2.0031468 -2.0030552 -2.0022964 -2.0022700 -2.0021955 -2.0021256 -1.4577148 -0.3969792 -0.3896651 -0.3712475 -0.2541476 -0.1960175 0.2398512 0.2724408 0.3029358 0.3174363 0.3231454 0.3677973 0.3736091 0.4475501 0.4565696 0.4760921 0.4770569 0.4856760 0.5667100 0.5946807 0.6298042 0.6596558 0.7598564 0.8071674 0.8753380 0.9124667 0.9685454 0.9836715 1.0175762 1.0545851 1.0765952 1.0983695 1.1562390 1.1671955 1.1985438 1.2033242 1.2143043 1.2560531 1.2615534 1.2860576 1.3004463 1.3676474 1.3936923 1.4658632 1.4998803 1.6090849 1.6660013 1.6989989 1.7637301 1.7744333 1.8123311 1.8681974 1.8957590 1.9180821 1.9548572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 655.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.50000 3278 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851832 -3.3832578 -3.3817546 -3.3798493 -3.3765552 -3.3758193 -2.0033058 -2.0032419 -2.0031985 -2.0031672 -2.0031517 -2.0030457 -2.0022965 -2.0022889 -2.0022024 -2.0021278 -1.4577458 -0.3957217 -0.3882535 -0.3738874 -0.2545886 -0.1957387 0.2397029 0.2738780 0.3018620 0.3182018 0.3225364 0.3682089 0.3732291 0.4497147 0.4548781 0.4767674 0.4770846 0.4860225 0.5647072 0.5987954 0.6243468 0.6601908 0.7622440 0.8013593 0.8784963 0.9273630 0.9525401 0.9837296 1.0329972 1.0498065 1.0768244 1.0865408 1.1629360 1.1732576 1.1896259 1.2038573 1.2109227 1.2557376 1.2617477 1.2856888 1.3012571 1.3638951 1.3909829 1.4789102 1.4981143 1.6170980 1.6607882 1.6908512 1.7668035 1.7689477 1.8144110 1.8769713 1.8929207 1.9181669 1.9402109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1373.136 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.14000 0.52000 3279 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840949 -3.3835257 -3.3815217 -3.3809571 -3.3762405 -3.3761185 -2.0033361 -2.0033106 -2.0031948 -2.0031329 -2.0030318 -2.0030124 -2.0023079 -2.0022869 -2.0021586 -2.0020919 -1.4551375 -0.4306709 -0.3730923 -0.3619511 -0.2285191 -0.2059780 0.2178583 0.2377562 0.3242935 0.3302388 0.3387467 0.3473256 0.4070998 0.4163420 0.4437295 0.4521614 0.4565390 0.4629065 0.5658656 0.5942427 0.6212089 0.6319530 0.7543040 0.8663789 0.8742800 0.8956473 0.9362145 1.0024730 1.0295475 1.0844390 1.1146603 1.1452936 1.1654353 1.1776486 1.1944154 1.2078823 1.2185254 1.2410153 1.2855398 1.3051185 1.3429084 1.3879297 1.4527773 1.5125639 1.5403560 1.6076942 1.6354615 1.6709221 1.7293867 1.7725033 1.7877262 1.8704696 1.8979771 1.9948090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.16000 0.52000 3280 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843785 -3.3835540 -3.3814957 -3.3806778 -3.3762676 -3.3760910 -2.0033365 -2.0033152 -2.0031934 -2.0031377 -2.0030147 -2.0029965 -2.0023115 -2.0022856 -2.0021499 -2.0020910 -1.4550034 -0.4282291 -0.3732047 -0.3652700 -0.2280565 -0.2053560 0.2189648 0.2359620 0.3219640 0.3288433 0.3408427 0.3497944 0.4032713 0.4160791 0.4413255 0.4539208 0.4598408 0.4643320 0.5601376 0.5868152 0.6180511 0.6296204 0.7605503 0.8586720 0.8771851 0.9047717 0.9396935 1.0107012 1.0260308 1.0843352 1.1110523 1.1546762 1.1626980 1.1839846 1.2028991 1.2041355 1.2177032 1.2484705 1.2843122 1.3064980 1.3501916 1.3792256 1.4658310 1.4917009 1.5240578 1.6167206 1.6299200 1.7033441 1.7444096 1.7805348 1.7827150 1.8687083 1.8987979 1.9911438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.18000 0.52000 3281 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846350 -3.3835799 -3.3814726 -3.3804271 -3.3762917 -3.3760665 -2.0033356 -2.0033207 -2.0031946 -2.0031500 -2.0030215 -2.0029963 -2.0023080 -2.0022984 -2.0021527 -2.0020883 -1.4548847 -0.4252719 -0.3734622 -0.3689342 -0.2280559 -0.2043182 0.2193264 0.2354658 0.3192962 0.3279493 0.3424041 0.3520866 0.3998656 0.4160802 0.4389752 0.4556739 0.4613529 0.4671400 0.5556537 0.5787193 0.6163024 0.6264018 0.7673083 0.8530326 0.8777224 0.9109624 0.9478878 1.0093613 1.0243183 1.0850914 1.1123256 1.1606416 1.1656951 1.1910507 1.1986770 1.2092030 1.2209983 1.2553167 1.2832815 1.3076909 1.3463003 1.3805685 1.4676111 1.4791541 1.5059265 1.6147140 1.6442015 1.7275537 1.7521575 1.7862770 1.7934016 1.8669265 1.9018591 1.9743676 1.9848012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 948.188 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.20000 0.52000 3282 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3836022 -3.3814517 -3.3802077 -3.3763130 -3.3760446 -2.0033420 -2.0033017 -2.0031953 -2.0031527 -2.0030287 -2.0029944 -2.0023183 -2.0022896 -2.0021621 -2.0020855 -1.4547827 -0.4218668 -0.3739491 -0.3727513 -0.2284184 -0.2029927 0.2188311 0.2362203 0.3164923 0.3277370 0.3432709 0.3541557 0.3969023 0.4164850 0.4367185 0.4573467 0.4617672 0.4701691 0.5525293 0.5716686 0.6138857 0.6231155 0.7745960 0.8499717 0.8762241 0.9159829 0.9540526 1.0060560 1.0194891 1.0925032 1.1184409 1.1594082 1.1744162 1.1926781 1.1991881 1.2083480 1.2311237 1.2609303 1.2833465 1.3081770 1.3331390 1.3894899 1.4497249 1.4850579 1.4887841 1.6156180 1.6618456 1.7263244 1.7756204 1.7904569 1.8129252 1.8631320 1.9041386 1.9475739 1.9708995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.22000 0.52000 3283 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850486 -3.3836212 -3.3814342 -3.3800235 -3.3763314 -3.3760265 -2.0033571 -2.0033179 -2.0031973 -2.0031580 -2.0030303 -2.0029841 -2.0023169 -2.0023054 -2.0021534 -2.0020998 -1.4546981 -0.4181035 -0.3772608 -0.3739982 -0.2289869 -0.2015699 0.2178759 0.2376338 0.3138266 0.3282378 0.3433753 0.3559420 0.3943998 0.4173553 0.4345316 0.4588235 0.4617538 0.4724992 0.5506325 0.5666848 0.6092653 0.6209712 0.7823768 0.8492326 0.8739750 0.9192135 0.9546031 0.9957531 1.0250352 1.1034353 1.1278772 1.1588925 1.1782621 1.1865149 1.2067610 1.2071562 1.2410620 1.2646863 1.2850990 1.3045792 1.3230810 1.3940715 1.4343183 1.4732526 1.4925413 1.6223154 1.6749080 1.7233271 1.7879433 1.7997045 1.8345589 1.8581737 1.9026754 1.9281054 1.9575760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.24000 0.52000 3284 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851977 -3.3836361 -3.3814205 -3.3798771 -3.3763462 -3.3760116 -2.0033561 -2.0033228 -2.0031919 -2.0031710 -2.0030356 -2.0029882 -2.0023182 -2.0023040 -2.0021727 -2.0021114 -1.4546317 -0.4141134 -0.3815552 -0.3743513 -0.2296022 -0.2002440 0.2168910 0.2391035 0.3115502 0.3294027 0.3427413 0.3573824 0.3923988 0.4186879 0.4323606 0.4599275 0.4616383 0.4739292 0.5494314 0.5645398 0.6027823 0.6198985 0.7904352 0.8496123 0.8723404 0.9196156 0.9526670 0.9806887 1.0413616 1.1119976 1.1409228 1.1590492 1.1743146 1.1814837 1.2071709 1.2142090 1.2462614 1.2674049 1.2844226 1.3010758 1.3220310 1.3878025 1.4211029 1.4691174 1.4969188 1.6346866 1.6785038 1.7291014 1.7862836 1.7988038 1.8522558 1.8605467 1.9013437 1.9210439 1.9512694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.26000 0.52000 3285 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853066 -3.3836471 -3.3814108 -3.3797712 -3.3763566 -3.3760018 -2.0033620 -2.0033239 -2.0031945 -2.0031784 -2.0030417 -2.0029861 -2.0023380 -2.0023025 -2.0021809 -2.0021141 -1.4545839 -0.4101276 -0.3857676 -0.3746162 -0.2301338 -0.1991775 0.2161088 0.2402731 0.3098314 0.3310729 0.3414942 0.3584308 0.3909329 0.4204085 0.4301651 0.4603454 0.4618220 0.4746027 0.5483880 0.5654469 0.5956321 0.6193079 0.7981799 0.8491887 0.8726170 0.9178016 0.9507440 0.9673522 1.0613699 1.1167974 1.1525574 1.1578520 1.1699729 1.1770488 1.2064101 1.2207962 1.2439992 1.2680611 1.2811635 1.3078662 1.3249702 1.3751899 1.4066671 1.4736071 1.4997874 1.6520201 1.6763559 1.7372487 1.7703320 1.7974119 1.8466530 1.8729134 1.9091521 1.9262026 1.9555399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.28000 0.52000 3286 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853718 -3.3836535 -3.3814045 -3.3797059 -3.3763627 -3.3759950 -2.0033413 -2.0033255 -2.0031843 -2.0031668 -2.0030354 -2.0029535 -2.0023337 -2.0022948 -2.0021787 -2.0021051 -1.4545551 -0.4066814 -0.3893487 -0.3747845 -0.2304884 -0.1984892 0.2156248 0.2409965 0.3087721 0.3328882 0.3399649 0.3590682 0.3900411 0.4223178 0.4280415 0.4602597 0.4622213 0.4748359 0.5475737 0.5683340 0.5891644 0.6189856 0.8043381 0.8474362 0.8745005 0.9158838 0.9474724 0.9599627 1.0811249 1.1177805 1.1455785 1.1619005 1.1717819 1.1797515 1.2026962 1.2267701 1.2376854 1.2659618 1.2830540 1.3178246 1.3288937 1.3627600 1.3940840 1.4793940 1.5012653 1.6703103 1.6778515 1.7274061 1.7628864 1.8004402 1.8347406 1.8763244 1.9236522 1.9317191 1.9722972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.30000 0.52000 3287 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853941 -3.3836558 -3.3814027 -3.3796855 -3.3763650 -3.3759932 -2.0033480 -2.0033304 -2.0031945 -2.0031691 -2.0030529 -2.0029575 -2.0023525 -2.0023105 -2.0022061 -2.0020995 -1.4545455 -0.4051184 -0.3909571 -0.3748425 -0.2306128 -0.1982520 0.2154614 0.2412375 0.3084138 0.3338650 0.3390865 0.3592783 0.3897353 0.4235265 0.4267675 0.4601856 0.4623849 0.4748702 0.5472658 0.5702680 0.5860630 0.6188779 0.8068271 0.8463383 0.8756025 0.9151880 0.9450571 0.9583649 1.0920763 1.1151950 1.1401260 1.1654072 1.1679704 1.1891781 1.1960491 1.2314856 1.2319367 1.2648198 1.2842469 1.3236816 1.3301263 1.3567214 1.3886072 1.4817364 1.5016677 1.6713448 1.6988973 1.7042575 1.7646208 1.8027496 1.8281475 1.8763755 1.9312698 1.9330541 1.9828822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.52000 3288 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833306 -3.3832450 -3.3817845 -3.3816991 -3.3763505 -3.3760164 -2.0033284 -2.0032774 -2.0032017 -2.0031614 -2.0030794 -2.0030237 -2.0022935 -2.0022719 -2.0021814 -2.0020896 -1.4563494 -0.4304893 -0.3788632 -0.3512550 -0.2386707 -0.2033900 0.2233179 0.2521316 0.3212340 0.3262601 0.3317647 0.3434982 0.4022418 0.4388640 0.4476091 0.4510840 0.4560086 0.4702975 0.5892196 0.6171232 0.6255791 0.6780850 0.7368363 0.8143895 0.8765329 0.9029680 0.9334350 0.9571142 0.9879889 1.0926198 1.0971340 1.1387951 1.1782918 1.1815196 1.1847286 1.2172714 1.2183970 1.2444357 1.2941512 1.2956556 1.3242488 1.3760613 1.4179195 1.4520991 1.5324690 1.5415074 1.6180087 1.6896774 1.7441834 1.7909380 1.8630155 1.9159310 1.9252220 1.9733829 1.9888906 1.9993930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 797.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.52000 3289 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836159 -3.3832509 -3.3817765 -3.3814131 -3.3763829 -3.3759855 -2.0033302 -2.0032920 -2.0032034 -2.0031613 -2.0030837 -2.0030271 -2.0022943 -2.0022701 -2.0021852 -2.0021008 -1.4565304 -0.4279294 -0.3805295 -0.3518117 -0.2403972 -0.2026562 0.2274065 0.2520258 0.3196680 0.3239532 0.3305704 0.3462086 0.3979469 0.4387618 0.4525252 0.4542544 0.4572133 0.4726121 0.5864975 0.6136449 0.6304694 0.6772796 0.7383138 0.8172321 0.8828473 0.8938543 0.9275529 0.9500973 0.9953833 1.0877407 1.1151131 1.1323884 1.1712988 1.1734509 1.1914497 1.2157527 1.2218051 1.2437255 1.2917847 1.2949534 1.3272524 1.3693434 1.4236409 1.4427465 1.5085222 1.5457215 1.6224284 1.6865212 1.7708005 1.7854590 1.8871219 1.9006229 1.9249526 1.9701875 1.9834495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.52000 3290 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832226 -3.3818025 -3.3811111 -3.3764125 -3.3759563 -2.0033346 -2.0032835 -2.0032122 -2.0031529 -2.0031091 -2.0030335 -2.0023122 -2.0022659 -2.0021975 -2.0021128 -1.4567040 -0.4248048 -0.3822572 -0.3529543 -0.2421764 -0.2018222 0.2317984 0.2518765 0.3182356 0.3212849 0.3295558 0.3492460 0.3937302 0.4383690 0.4558789 0.4576488 0.4601899 0.4747841 0.5839119 0.6084209 0.6346547 0.6747123 0.7403132 0.8230337 0.8850426 0.8893264 0.9158768 0.9529437 1.0055304 1.0815441 1.1237918 1.1366959 1.1549727 1.1669776 1.1973215 1.2122502 1.2282185 1.2459060 1.2888681 1.2944161 1.3309234 1.3534865 1.4353599 1.4383335 1.4853642 1.5519807 1.6300132 1.6858623 1.7732201 1.7972256 1.8838573 1.9004105 1.9363123 1.9589042 1.9809757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.52000 3291 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842000 -3.3831953 -3.3818284 -3.3808300 -3.3764403 -3.3759297 -2.0033360 -2.0032786 -2.0032136 -2.0031531 -2.0031185 -2.0030426 -2.0023114 -2.0022729 -2.0021913 -2.0021252 -1.4568667 -0.4211694 -0.3839721 -0.3546920 -0.2439811 -0.2008971 0.2358165 0.2523978 0.3169787 0.3182200 0.3287665 0.3524810 0.3897083 0.4381655 0.4569551 0.4611083 0.4649346 0.4767552 0.5818353 0.6019132 0.6376129 0.6712448 0.7427488 0.8300383 0.8787178 0.8874646 0.9132675 0.9595024 1.0169131 1.0759355 1.1171467 1.1347992 1.1557609 1.1610424 1.2001997 1.2085051 1.2356527 1.2496908 1.2862461 1.2924354 1.3228387 1.3509451 1.4289864 1.4522655 1.4642159 1.5591111 1.6427809 1.6866370 1.7616924 1.8150289 1.8721334 1.8990865 1.9389912 1.9567887 1.9858428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1221.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.68000 0.52000 3292 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831697 -3.3818511 -3.3805777 -3.3764651 -3.3759054 -2.0033240 -2.0032639 -2.0032125 -2.0031526 -2.0031244 -2.0030431 -2.0023168 -2.0022820 -2.0021971 -2.0021248 -1.4570155 -0.4170962 -0.3855986 -0.3570182 -0.2457573 -0.1999152 0.2385395 0.2544778 0.3144709 0.3163994 0.3280873 0.3557655 0.3859655 0.4383336 0.4574202 0.4644130 0.4693621 0.4785531 0.5806510 0.5944382 0.6396365 0.6670432 0.7454556 0.8371356 0.8710769 0.8798550 0.9249161 0.9667672 1.0270169 1.0708944 1.1089379 1.1190919 1.1544753 1.1718869 1.1992095 1.2065509 1.2426481 1.2537900 1.2816385 1.2878437 1.3088380 1.3630090 1.4211308 1.4445677 1.4661088 1.5668918 1.6613884 1.6874777 1.7495675 1.8238315 1.8669048 1.8930053 1.9148911 1.9689558 1.9727962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.70000 0.52000 3293 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846757 -3.3831475 -3.3818715 -3.3803562 -3.3764868 -3.3758841 -2.0033187 -2.0032581 -2.0032092 -2.0031467 -2.0031166 -2.0030403 -2.0023143 -2.0022734 -2.0021920 -2.0021233 -1.4571472 -0.4126818 -0.3870605 -0.3599026 -0.2474331 -0.1989298 0.2396743 0.2582882 0.3107720 0.3160079 0.3273864 0.3589228 0.3825943 0.4389792 0.4575132 0.4674522 0.4727452 0.4802760 0.5806308 0.5866898 0.6407510 0.6622083 0.7484222 0.8411706 0.8609418 0.8804701 0.9414630 0.9737488 1.0304839 1.0669903 1.0989545 1.1117826 1.1489326 1.1832001 1.1948089 1.2071224 1.2483955 1.2572315 1.2675850 1.2855381 1.3028063 1.3774705 1.4124939 1.4306229 1.4768161 1.5751659 1.6846758 1.6867765 1.7387213 1.8217255 1.8654347 1.8865424 1.8884490 1.9480448 1.9807161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.72000 0.52000 3294 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848618 -3.3831288 -3.3818886 -3.3801705 -3.3765055 -3.3758659 -2.0033136 -2.0032524 -2.0032126 -2.0031502 -2.0031183 -2.0030376 -2.0023066 -2.0022801 -2.0021950 -2.0021213 -1.4572590 -0.4080641 -0.3882758 -0.3632786 -0.2489304 -0.1980053 0.2398726 0.2629754 0.3069866 0.3161703 0.3265796 0.3617588 0.3796833 0.4401732 0.4571803 0.4701125 0.4748088 0.4819655 0.5790930 0.5823321 0.6400272 0.6578139 0.7518425 0.8332649 0.8631846 0.8851482 0.9597131 0.9804578 1.0223526 1.0655290 1.0900353 1.1130756 1.1439652 1.1832916 1.1963489 1.2079484 1.2488218 1.2542211 1.2595021 1.2851402 1.3009054 1.3856623 1.4022641 1.4298105 1.4854812 1.5841045 1.6830583 1.7099275 1.7312079 1.8124188 1.8462281 1.8732648 1.8906443 1.9314367 1.9854411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.52000 3295 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850106 -3.3831141 -3.3819025 -3.3800238 -3.3765203 -3.3758517 -2.0033146 -2.0032517 -2.0032091 -2.0031633 -2.0031358 -2.0030598 -2.0023174 -2.0022780 -2.0022050 -2.0021200 -1.4573487 -0.4034666 -0.3891350 -0.3670196 -0.2501764 -0.1972066 0.2397473 0.2676578 0.3033481 0.3168468 0.3256094 0.3640761 0.3773526 0.4419395 0.4563253 0.4722867 0.4757717 0.4834102 0.5730520 0.5850309 0.6359924 0.6557042 0.7559339 0.8203023 0.8710810 0.8934470 0.9748606 0.9890800 1.0075030 1.0654186 1.0817497 1.1160871 1.1423536 1.1773026 1.2005740 1.2083869 1.2343265 1.2562591 1.2602339 1.2848563 1.3005041 1.3823715 1.3925604 1.4438678 1.4923236 1.5938662 1.6768971 1.7210088 1.7386021 1.7970298 1.8245358 1.8658197 1.9004067 1.9191791 1.9840916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 964.674 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.76000 0.52000 3296 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851193 -3.3831031 -3.3819127 -3.3799165 -3.3765309 -3.3758421 -2.0033192 -2.0032480 -2.0031979 -2.0031716 -2.0031428 -2.0030523 -2.0022955 -2.0022725 -2.0022067 -2.0021269 -1.4574141 -0.3993212 -0.3894422 -0.3708734 -0.2511100 -0.1965909 0.2395813 0.2717218 0.3001309 0.3179392 0.3244733 0.3657072 0.3757233 0.4442127 0.4548610 0.4739129 0.4760865 0.4843943 0.5684983 0.5889641 0.6295123 0.6556486 0.7607239 0.8080545 0.8777499 0.9057931 0.9783881 0.9867546 1.0117614 1.0655899 1.0741532 1.1087278 1.1512276 1.1733209 1.2013347 1.2081503 1.2227268 1.2580226 1.2602791 1.2845966 1.3014937 1.3743214 1.3865225 1.4612855 1.4976960 1.6044959 1.6698930 1.7134196 1.7573771 1.7800555 1.8144768 1.8635668 1.9054719 1.9155188 1.9713585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.52000 3297 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851846 -3.3830964 -3.3819186 -3.3798523 -3.3765378 -3.3758357 -2.0033273 -2.0032448 -2.0031928 -2.0031788 -2.0031469 -2.0030371 -2.0023005 -2.0022947 -2.0022195 -2.0021310 -1.4574540 -0.3964555 -0.3889372 -0.3742601 -0.2516874 -0.1962023 0.2394681 0.2746151 0.2977617 0.3192248 0.3232538 0.3665955 0.3748286 0.4467698 0.4528701 0.4749143 0.4761103 0.4849112 0.5657324 0.5930934 0.6232608 0.6561454 0.7655850 0.7984138 0.8817780 0.9210799 0.9629885 0.9860364 1.0314932 1.0623392 1.0704217 1.0952790 1.1646893 1.1722907 1.1955805 1.2077407 1.2168078 1.2589650 1.2599467 1.2838920 1.3030204 1.3677653 1.3832258 1.4741659 1.5015930 1.6154229 1.6628581 1.7031350 1.7663580 1.7701022 1.8137673 1.8670705 1.8997770 1.9237600 1.9530586 1.9979381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.52000 3298 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852072 -3.3830937 -3.3819206 -3.3798300 -3.3765395 -3.3758339 -2.0033212 -2.0032445 -2.0031867 -2.0031696 -2.0031477 -2.0030309 -2.0022988 -2.0022837 -2.0022172 -2.0021296 -1.4574674 -0.3955261 -0.3883340 -0.3757989 -0.2518828 -0.1960696 0.2394294 0.2757000 0.2968513 0.3200074 0.3225131 0.3668581 0.3745645 0.4485500 0.4512961 0.4752548 0.4760975 0.4850653 0.5648051 0.5951304 0.6204355 0.6563846 0.7680650 0.7942967 0.8831162 0.9326664 0.9503447 0.9865644 1.0468928 1.0532224 1.0714816 1.0876870 1.1692922 1.1776173 1.1878288 1.2078498 1.2155902 1.2594738 1.2598067 1.2838201 1.3038334 1.3652895 1.3821420 1.4787418 1.5032490 1.6213194 1.6589941 1.6981054 1.7675849 1.7679880 1.8150641 1.8713081 1.8962150 1.9299449 1.9422334 1.9971450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1367.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.14000 0.54000 3299 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842227 -3.3833714 -3.3816738 -3.3808288 -3.3762709 -3.3760885 -2.0033340 -2.0033065 -2.0031936 -2.0031287 -2.0030374 -2.0030099 -2.0023004 -2.0022788 -2.0021543 -2.0020921 -1.4552330 -0.4295932 -0.3737563 -0.3621870 -0.2292874 -0.2058212 0.2187417 0.2397459 0.3226378 0.3284700 0.3389313 0.3480581 0.4046092 0.4184691 0.4442925 0.4525645 0.4586359 0.4635656 0.5659328 0.5935198 0.6210078 0.6350447 0.7550832 0.8654592 0.8715200 0.9020855 0.9354469 0.9995674 1.0227465 1.0795155 1.1095376 1.1506988 1.1650228 1.1779186 1.1999568 1.2070095 1.2185512 1.2453674 1.2856879 1.3052487 1.3436157 1.3885446 1.4483076 1.4904360 1.5289979 1.6116327 1.6280014 1.7004366 1.7434751 1.7738595 1.7936849 1.8676847 1.9025249 1.9870045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.985 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.16000 0.54000 3300 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844925 -3.3833984 -3.3816485 -3.3805632 -3.3762965 -3.3760621 -2.0033244 -2.0032975 -2.0031864 -2.0031392 -2.0030235 -2.0029913 -2.0023029 -2.0022809 -2.0021519 -2.0020892 -1.4551344 -0.4267504 -0.3740834 -0.3656215 -0.2293222 -0.2048939 0.2197202 0.2389697 0.3196556 0.3273261 0.3406750 0.3505685 0.4008300 0.4183494 0.4421088 0.4546841 0.4615935 0.4654641 0.5611937 0.5857357 0.6188814 0.6325121 0.7612011 0.8584694 0.8740979 0.9113404 0.9380387 1.0013013 1.0228738 1.0793404 1.1056617 1.1610786 1.1667021 1.1825847 1.2010115 1.2084265 1.2193905 1.2530189 1.2845271 1.3065995 1.3481283 1.3818749 1.4586327 1.4696850 1.5103275 1.6101257 1.6416038 1.7286941 1.7517366 1.7806059 1.7995096 1.8655165 1.9047315 1.9817898 1.9901733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1113.034 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.60000 0.18000 0.54000 3301 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847334 -3.3834223 -3.3816267 -3.3803277 -3.3763200 -3.3760391 -2.0033339 -2.0033163 -2.0031901 -2.0031502 -2.0030286 -2.0029824 -2.0023028 -2.0022871 -2.0021553 -2.0020922 -1.4550487 -0.4234257 -0.3745122 -0.3694037 -0.2297605 -0.2035965 0.2198692 0.2394232 0.3164058 0.3268714 0.3418027 0.3529082 0.3974800 0.4185940 0.4399662 0.4567475 0.4625936 0.4685633 0.5577723 0.5779468 0.6177575 0.6290070 0.7677924 0.8533501 0.8748024 0.9161282 0.9444011 1.0000818 1.0190415 1.0826226 1.1091778 1.1635544 1.1732695 1.1896109 1.1952768 1.2092932 1.2265185 1.2597414 1.2838450 1.3073255 1.3407320 1.3852497 1.4471672 1.4702282 1.4906000 1.6102867 1.6609661 1.7297796 1.7726781 1.7892105 1.8137525 1.8624332 1.9071078 1.9589563 1.9778823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.20000 0.54000 3302 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849402 -3.3834428 -3.3816077 -3.3801253 -3.3763397 -3.3760194 -2.0033395 -2.0033160 -2.0031949 -2.0031543 -2.0030322 -2.0029879 -2.0023055 -2.0022873 -2.0021557 -2.0020969 -1.4549766 -0.4196991 -0.3750941 -0.3733607 -0.2304471 -0.2021157 0.2193452 0.2407703 0.3132114 0.3271282 0.3422280 0.3550013 0.3945891 0.4192971 0.4378776 0.4586450 0.4628185 0.4713323 0.5556569 0.5716058 0.6158769 0.6253971 0.7749055 0.8505053 0.8736375 0.9193486 0.9468944 0.9998547 1.0133633 1.0918438 1.1177633 1.1631961 1.1782185 1.1889894 1.1980693 1.2075521 1.2364161 1.2648607 1.2846525 1.3061352 1.3280860 1.3917264 1.4310929 1.4716783 1.4785772 1.6154451 1.6788242 1.7217764 1.7879325 1.8020863 1.8325272 1.8581703 1.9060121 1.9363607 1.9646301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.22000 0.54000 3303 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851105 -3.3834595 -3.3815922 -3.3799602 -3.3763559 -3.3760033 -2.0033551 -2.0033135 -2.0032000 -2.0031635 -2.0030449 -2.0029927 -2.0023204 -2.0023132 -2.0021602 -2.0021034 -1.4549185 -0.4156827 -0.3779973 -0.3751754 -0.2312123 -0.2006559 0.2185472 0.2424169 0.3103598 0.3280611 0.3419385 0.3567591 0.3921917 0.4204831 0.4358012 0.4602719 0.4627309 0.4731936 0.5544494 0.5676691 0.6116932 0.6231468 0.7824939 0.8490392 0.8720504 0.9210498 0.9453550 0.9864721 1.0258648 1.1010477 1.1305668 1.1625634 1.1758035 1.1845465 1.2041205 1.2086245 1.2442060 1.2675919 1.2862021 1.3006895 1.3217285 1.3891166 1.4195027 1.4626588 1.4837263 1.6256432 1.6874359 1.7219429 1.7909027 1.8034428 1.8498734 1.8618934 1.9039710 1.9236989 1.9543679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.24000 0.54000 3304 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834724 -3.3815801 -3.3798334 -3.3763686 -3.3759905 -2.0033563 -2.0033115 -2.0031940 -2.0031755 -2.0030480 -2.0029893 -2.0023337 -2.0023007 -2.0021735 -2.0021030 -1.4548748 -0.4115540 -0.3822629 -0.3755954 -0.2319106 -0.1993978 0.2177934 0.2438929 0.3080734 0.3295770 0.3409930 0.3581117 0.3903471 0.4221161 0.4336792 0.4614909 0.4625674 0.4741732 0.5534126 0.5667958 0.6057071 0.6222318 0.7902783 0.8470830 0.8719966 0.9206004 0.9438655 0.9709045 1.0453650 1.1075342 1.1450249 1.1611484 1.1683633 1.1820863 1.2049902 1.2153623 1.2463240 1.2688310 1.2824168 1.3027867 1.3219807 1.3772026 1.4073253 1.4648692 1.4880597 1.6406602 1.6849574 1.7318679 1.7804173 1.7967886 1.8507016 1.8753254 1.9121708 1.9229283 1.9523195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.26000 0.54000 3305 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853262 -3.3834808 -3.3815720 -3.3797473 -3.3763765 -3.3759818 -2.0033382 -2.0033054 -2.0031868 -2.0031664 -2.0030463 -2.0029794 -2.0023312 -2.0022985 -2.0021722 -2.0020986 -1.4548455 -0.4076697 -0.3862646 -0.3758647 -0.2324339 -0.1984807 0.2172428 0.2449442 0.3064907 0.3314532 0.3395569 0.3590212 0.3890887 0.4240874 0.4314891 0.4618870 0.4628132 0.4745407 0.5523574 0.5684179 0.5996181 0.6218584 0.7974654 0.8436248 0.8741180 0.9191439 0.9431144 0.9582332 1.0660780 1.1114198 1.1469914 1.1585591 1.1723097 1.1795184 1.2036974 1.2216577 1.2410712 1.2684471 1.2806725 1.3121291 1.3244610 1.3633447 1.3943048 1.4717220 1.4909665 1.6602407 1.6808554 1.7335285 1.7642548 1.7981179 1.8399572 1.8832627 1.9237892 1.9321271 1.9628096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1229.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.70000 0.28000 0.54000 3306 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853702 -3.3834849 -3.3815681 -3.3797046 -3.3763807 -3.3759778 -2.0033338 -2.0033027 -2.0031838 -2.0031672 -2.0030616 -2.0029682 -2.0023339 -2.0023094 -2.0021911 -2.0020937 -1.4548309 -0.4049206 -0.3890745 -0.3760025 -0.2327127 -0.1979988 0.2169587 0.2454781 0.3056846 0.3331355 0.3381165 0.3594742 0.3884489 0.4260977 0.4294015 0.4618012 0.4631955 0.4746102 0.5517002 0.5704872 0.5954073 0.6217119 0.8022763 0.8404312 0.8764171 0.9182986 0.9416422 0.9518528 1.0827544 1.1119821 1.1368704 1.1594585 1.1771149 1.1851827 1.1980669 1.2267707 1.2337016 1.2673267 1.2819752 1.3215729 1.3262799 1.3523918 1.3853970 1.4764881 1.4923663 1.6763906 1.6857399 1.7119971 1.7653397 1.8000581 1.8300948 1.8847310 1.9323191 1.9397877 1.9754412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.54000 3307 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831821 -3.3830945 -3.3819379 -3.3818493 -3.3763176 -3.3760486 -2.0033306 -2.0032831 -2.0032060 -2.0031707 -2.0030828 -2.0030385 -2.0022998 -2.0022749 -2.0021822 -2.0020902 -1.4561819 -0.4325016 -0.3774892 -0.3510095 -0.2374609 -0.2035013 0.2197043 0.2514765 0.3230220 0.3290789 0.3328044 0.3408544 0.4065166 0.4383607 0.4430995 0.4482331 0.4550036 0.4684908 0.5945807 0.6182908 0.6191707 0.6790373 0.7339234 0.8130878 0.8703766 0.9090459 0.9346273 0.9677499 0.9847423 1.0903058 1.0925099 1.1472183 1.1762801 1.1823892 1.1879680 1.2141881 1.2200742 1.2492113 1.2955069 1.2972512 1.3234486 1.3661127 1.4186644 1.4686094 1.5368106 1.5539581 1.6125105 1.6927603 1.7143688 1.7926705 1.8371231 1.9288108 1.9349305 1.9759449 1.9792867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.54000 3308 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834735 -3.3831000 -3.3819294 -3.3815571 -3.3763500 -3.3760168 -2.0033273 -2.0032775 -2.0032036 -2.0031607 -2.0030720 -2.0030277 -2.0022957 -2.0022714 -2.0021815 -2.0020892 -1.4563314 -0.4303444 -0.3789463 -0.3515149 -0.2388923 -0.2028068 0.2232815 0.2511990 0.3213617 0.3268526 0.3318725 0.3434781 0.4021050 0.4377857 0.4484494 0.4512290 0.4557392 0.4707568 0.5914150 0.6141747 0.6252840 0.6779196 0.7350550 0.8156606 0.8755698 0.9002701 0.9314941 0.9584238 0.9912189 1.0840236 1.1102826 1.1424774 1.1768251 1.1783218 1.1923411 1.2173214 1.2184173 1.2436138 1.2928585 1.2967164 1.3261581 1.3755198 1.4150141 1.4507896 1.5261265 1.5430311 1.6155059 1.6895660 1.7448587 1.7898367 1.8621853 1.9184100 1.9269771 1.9748902 1.9793823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.54000 3309 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837857 -3.3830710 -3.3819568 -3.3812457 -3.3763810 -3.3759865 -2.0033307 -2.0032705 -2.0032160 -2.0031536 -2.0030825 -2.0030306 -2.0023149 -2.0022688 -2.0021881 -2.0021004 -1.4564769 -0.4275915 -0.3805178 -0.3525996 -0.2403515 -0.2020542 0.2274866 0.2507220 0.3197825 0.3241039 0.3310983 0.3464330 0.3977260 0.4369750 0.4530902 0.4544959 0.4575179 0.4729695 0.5878827 0.6094472 0.6300281 0.6746610 0.7367906 0.8217766 0.8819509 0.8905471 0.9231946 0.9571603 1.0007243 1.0773578 1.1285007 1.1381574 1.1642313 1.1735546 1.2012368 1.2152243 1.2214988 1.2418315 1.2896099 1.2963291 1.3307028 1.3701199 1.4212796 1.4393553 1.5024019 1.5475789 1.6210875 1.6887279 1.7733381 1.7816070 1.8840907 1.9045164 1.9272206 1.9654021 1.9761646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.64000 0.54000 3310 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840795 -3.3830426 -3.3819837 -3.3809522 -3.3764099 -3.3759584 -2.0033313 -2.0032824 -2.0032141 -2.0031514 -2.0031033 -2.0030341 -2.0023082 -2.0022757 -2.0021898 -2.0021185 -1.4566154 -0.4242889 -0.3821331 -0.3542705 -0.2418407 -0.2012312 0.2318598 0.2505736 0.3183595 0.3207909 0.3305317 0.3495959 0.3935265 0.4364080 0.4548543 0.4579150 0.4617550 0.4750423 0.5844525 0.6037989 0.6332249 0.6706189 0.7390951 0.8292348 0.8823649 0.8877671 0.9137746 0.9623458 1.0119858 1.0714843 1.1288360 1.1442670 1.1531622 1.1683318 1.2048846 1.2129903 1.2273032 1.2444934 1.2868541 1.2954564 1.3329944 1.3583297 1.4302179 1.4356599 1.4797772 1.5539621 1.6314508 1.6894414 1.7705063 1.7982068 1.8861078 1.9003242 1.9354800 1.9507742 1.9787432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.54000 3311 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843479 -3.3830155 -3.3820085 -3.3806852 -3.3764363 -3.3759326 -2.0033309 -2.0032789 -2.0032014 -2.0031517 -2.0031134 -2.0030381 -2.0023069 -2.0022727 -2.0021898 -2.0021226 -1.4567442 -0.4204967 -0.3837185 -0.3565233 -0.2433363 -0.2003473 0.2355910 0.2515689 0.3164408 0.3177974 0.3300240 0.3528312 0.3895913 0.4362133 0.4553650 0.4612819 0.4664726 0.4769500 0.5816253 0.5970508 0.6353010 0.6662444 0.7418572 0.8363844 0.8787001 0.8819221 0.9176841 0.9693288 1.0232348 1.0665387 1.1214912 1.1292431 1.1629167 1.1677279 1.2026161 1.2123807 1.2349938 1.2491524 1.2840917 1.2928809 1.3211926 1.3631222 1.4208291 1.4490147 1.4609208 1.5610863 1.6478389 1.6905358 1.7587129 1.8158387 1.8792881 1.8983229 1.9245444 1.9554910 1.9810869 1.9866473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.54000 3312 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845867 -3.3829919 -3.3820302 -3.3804479 -3.3764595 -3.3759097 -2.0033201 -2.0032709 -2.0032007 -2.0031459 -2.0031092 -2.0030398 -2.0023118 -2.0022786 -2.0021908 -2.0021228 -1.4568605 -0.4162947 -0.3852008 -0.3593348 -0.2447907 -0.1994357 0.2378210 0.2544885 0.3124423 0.3169586 0.3294291 0.3559876 0.3859956 0.4364817 0.4554557 0.4644499 0.4704227 0.4787195 0.5798236 0.5896560 0.6365549 0.6614401 0.7450446 0.8410306 0.8713843 0.8787158 0.9322906 0.9762497 1.0307673 1.0626412 1.1104713 1.1198447 1.1577484 1.1809008 1.1977232 1.2119811 1.2422148 1.2537492 1.2785178 1.2876582 1.3089996 1.3772166 1.4103329 1.4417972 1.4650088 1.5688880 1.6695865 1.6906173 1.7476856 1.8227211 1.8769979 1.8919738 1.9007338 1.9524940 1.9673156 1.9990499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.70000 0.54000 3313 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847917 -3.3829714 -3.3820490 -3.3802443 -3.3764794 -3.3758902 -2.0033281 -2.0032592 -2.0032017 -2.0031464 -2.0031093 -2.0030340 -2.0023121 -2.0022750 -2.0021900 -2.0021208 -1.4569618 -0.4117896 -0.3865078 -0.3626526 -0.2461408 -0.1985468 0.2386494 0.2590731 0.3080269 0.3168350 0.3286585 0.3588956 0.3828331 0.4372862 0.4551694 0.4672930 0.4731703 0.4804021 0.5790553 0.5827237 0.6365341 0.6566521 0.7488019 0.8372744 0.8688405 0.8821127 0.9506385 0.9825733 1.0283869 1.0610137 1.1017133 1.1168632 1.1521952 1.1873978 1.1950768 1.2118564 1.2478370 1.2560258 1.2658144 1.2851034 1.3040793 1.3896765 1.3989145 1.4347949 1.4756263 1.5776816 1.6878182 1.6950746 1.7391441 1.8189453 1.8628008 1.8794242 1.8935729 1.9356474 1.9739546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.54000 3314 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849596 -3.3829550 -3.3820649 -3.3800778 -3.3764964 -3.3758743 -2.0033177 -2.0032541 -2.0031997 -2.0031632 -2.0031212 -2.0030391 -2.0023166 -2.0022695 -2.0022085 -2.0021158 -1.4570458 -0.4071365 -0.3875628 -0.3663800 -0.2473188 -0.1977408 0.2388133 0.2643645 0.3035218 0.3172763 0.3276541 0.3613801 0.3801949 0.4386702 0.4544083 0.4697092 0.4746674 0.4819258 0.5752348 0.5812437 0.6339107 0.6533898 0.7533827 0.8256486 0.8746362 0.8889005 0.9693779 0.9892031 1.0154715 1.0616638 1.0945843 1.1198716 1.1465234 1.1830909 1.1998966 1.2116451 1.2442714 1.2532894 1.2621582 1.2844721 1.3023411 1.3866325 1.3917796 1.4430132 1.4849146 1.5875348 1.6821142 1.7212674 1.7335846 1.8068161 1.8366776 1.8675624 1.9034852 1.9233115 1.9797720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 778.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.74000 0.54000 3315 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850889 -3.3829424 -3.3820771 -3.3799506 -3.3765089 -3.3758623 -2.0033231 -2.0032540 -2.0031982 -2.0031691 -2.0031318 -2.0030504 -2.0022995 -2.0022810 -2.0022059 -2.0021266 -1.4571106 -0.4025940 -0.3882666 -0.3703376 -0.2482615 -0.1970760 0.2387774 0.2696215 0.2991135 0.3182441 0.3263964 0.3632902 0.3781876 0.4406326 0.4530850 0.4716064 0.4752736 0.4830799 0.5703157 0.5836986 0.6283875 0.6524177 0.7590117 0.8124334 0.8811507 0.8999091 0.9815189 0.9937058 1.0061389 1.0631962 1.0867622 1.1186503 1.1476885 1.1792428 1.2022069 1.2112284 1.2314597 1.2555770 1.2630438 1.2841440 1.3024805 1.3753867 1.3872881 1.4590162 1.4934256 1.5988330 1.6747870 1.7265996 1.7461504 1.7885233 1.8189030 1.8609737 1.9123072 1.9164606 1.9810176 1.9934430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.54000 3316 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851757 -3.3829337 -3.3820853 -3.3798648 -3.3765180 -3.3758539 -2.0033299 -2.0032504 -2.0031966 -2.0031762 -2.0031393 -2.0030371 -2.0023049 -2.0022939 -2.0022171 -2.0021297 -1.4571546 -0.3986706 -0.3884667 -0.3741521 -0.2489186 -0.1966022 0.2387218 0.2742819 0.2950992 0.3196385 0.3249035 0.3645341 0.3768761 0.4430806 0.4511515 0.4729185 0.4753951 0.4837818 0.5669123 0.5871892 0.6219546 0.6526085 0.7657124 0.8000347 0.8856726 0.9145747 0.9747499 0.9868819 1.0250557 1.0652143 1.0780371 1.1062201 1.1595506 1.1774959 1.2000087 1.2099335 1.2231245 1.2568773 1.2638474 1.2831317 1.3040608 1.3664011 1.3829771 1.4721244 1.5017110 1.6114752 1.6668734 1.7168033 1.7617833 1.7746893 1.8118713 1.8596358 1.9058208 1.9267943 1.9678103 1.9918628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.54000 3317 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852193 -3.3829292 -3.3820890 -3.3798214 -3.3765223 -3.3758496 -2.0033187 -2.0032479 -2.0031914 -2.0031737 -2.0031412 -2.0030296 -2.0022980 -2.0022898 -2.0022146 -2.0021292 -1.4571769 -0.3962977 -0.3881413 -0.3768995 -0.2492558 -0.1963558 0.2386922 0.2774504 0.2922685 0.3212428 0.3232873 0.3651217 0.3762517 0.4457850 0.4487355 0.4735927 0.4753641 0.4840969 0.5652077 0.5901298 0.6173053 0.6529161 0.7724375 0.7903106 0.8879699 0.9301426 0.9570522 0.9880810 1.0467402 1.0645573 1.0684640 1.0946885 1.1726357 1.1774550 1.1918183 1.2092555 1.2202125 1.2574416 1.2644093 1.2825056 1.3058309 1.3612672 1.3807086 1.4784409 1.5077592 1.6227239 1.6597175 1.7071538 1.7662301 1.7702615 1.8120712 1.8620966 1.9007438 1.9378857 1.9512199 1.9936875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.14000 0.56000 3318 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843434 -3.3832133 -3.3818291 -3.3807075 -3.3763010 -3.3760589 -2.0033249 -2.0033048 -2.0031886 -2.0031265 -2.0030450 -2.0030024 -2.0023016 -2.0022815 -2.0021553 -2.0021042 -1.4553645 -0.4281035 -0.3746474 -0.3625115 -0.2304111 -0.2055589 0.2198829 0.2425521 0.3202411 0.3265522 0.3386340 0.3493727 0.4018546 0.4207916 0.4450826 0.4535472 0.4609023 0.4644029 0.5660431 0.5925104 0.6216559 0.6383628 0.7563932 0.8638482 0.8697959 0.9092037 0.9335917 0.9928162 1.0195874 1.0738864 1.1027137 1.1555190 1.1607478 1.1811829 1.2034127 1.2082358 1.2191768 1.2509279 1.2859612 1.3052886 1.3439578 1.3886534 1.4438325 1.4678537 1.5160856 1.6058400 1.6382828 1.7278350 1.7507885 1.7744179 1.8084551 1.8641635 1.9079050 1.9772754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.16000 0.56000 3319 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845990 -3.3832391 -3.3818054 -3.3804568 -3.3763259 -3.3760345 -2.0033345 -2.0033138 -2.0031905 -2.0031441 -2.0030399 -2.0029907 -2.0023080 -2.0022963 -2.0021569 -2.0021022 -1.4552991 -0.4248823 -0.3751556 -0.3660618 -0.2309466 -0.2043093 0.2206661 0.2427289 0.3165995 0.3259045 0.3399005 0.3519940 0.3981492 0.4208746 0.4431136 0.4559464 0.4632338 0.4668279 0.5624871 0.5844894 0.6204584 0.6355194 0.7623753 0.8582384 0.8712394 0.9179648 0.9348281 0.9921136 1.0199826 1.0744792 1.1014022 1.1584051 1.1719968 1.1828585 1.2002835 1.2099770 1.2232831 1.2581829 1.2848455 1.3063140 1.3442629 1.3845875 1.4451386 1.4562893 1.4947531 1.6058463 1.6579074 1.7346305 1.7681941 1.7840354 1.8196305 1.8616001 1.9097351 1.9677757 1.9805265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1015.916 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.18000 0.56000 3320 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848232 -3.3832606 -3.3817850 -3.3802368 -3.3763473 -3.3760132 -2.0033368 -2.0033112 -2.0031972 -2.0031533 -2.0030368 -2.0029916 -2.0023061 -2.0022834 -2.0021582 -2.0020990 -1.4552436 -0.4212206 -0.3757184 -0.3699567 -0.2317746 -0.2027878 0.2206666 0.2439308 0.3129027 0.3259453 0.3405716 0.3544033 0.3948922 0.4214001 0.4411706 0.4582013 0.4638544 0.4699560 0.5602253 0.5770896 0.6199728 0.6316139 0.7688243 0.8534884 0.8717123 0.9209060 0.9388167 0.9950562 1.0117785 1.0806641 1.1077748 1.1596019 1.1781556 1.1881689 1.1959259 1.2085923 1.2323188 1.2645034 1.2847007 1.3060890 1.3343036 1.3893274 1.4287072 1.4630283 1.4749354 1.6099744 1.6786380 1.7244696 1.7841430 1.8020023 1.8339110 1.8583377 1.9085341 1.9453816 1.9711572 1.9962870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.20000 0.56000 3321 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850115 -3.3832793 -3.3817674 -3.3800524 -3.3763653 -3.3759951 -2.0033479 -2.0033108 -2.0032000 -2.0031561 -2.0030441 -2.0029901 -2.0023112 -2.0022833 -2.0021584 -2.0020987 -1.4551982 -0.4172162 -0.3763651 -0.3740298 -0.2327152 -0.2012086 0.2201673 0.2456830 0.3094752 0.3266495 0.3406001 0.3564966 0.3921179 0.4224154 0.4392320 0.4602008 0.4639858 0.4723193 0.5590393 0.5715312 0.6187845 0.6275338 0.7758036 0.8501177 0.8708919 0.9229049 0.9384580 0.9925405 1.0115294 1.0896142 1.1197116 1.1593955 1.1761757 1.1914790 1.1973980 1.2076575 1.2409000 1.2686432 1.2862967 1.3021023 1.3241399 1.3911000 1.4164182 1.4587017 1.4712976 1.6183977 1.6946856 1.7169754 1.7910502 1.8098832 1.8459843 1.8634383 1.9049951 1.9294097 1.9587183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.22000 0.56000 3322 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851613 -3.3832941 -3.3817536 -3.3799059 -3.3763796 -3.3759804 -2.0033434 -2.0033093 -2.0031958 -2.0031619 -2.0030526 -2.0030011 -2.0023194 -2.0023041 -2.0021628 -2.0021054 -1.4551629 -0.4130130 -0.3787837 -0.3764132 -0.2336073 -0.1997689 0.2195199 0.2474527 0.3065729 0.3279630 0.3399923 0.3581775 0.3898822 0.4239122 0.4372445 0.4618611 0.4638985 0.4736930 0.5581663 0.5688005 0.6152211 0.6251262 0.7832451 0.8465537 0.8707936 0.9240818 0.9363741 0.9765376 1.0293482 1.0970617 1.1346586 1.1582719 1.1683967 1.1908753 1.2005319 1.2110093 1.2460521 1.2702087 1.2850589 1.2988238 1.3213104 1.3811365 1.4069914 1.4564961 1.4764944 1.6310691 1.6939811 1.7255885 1.7909375 1.7970309 1.8515099 1.8756935 1.9131107 1.9222290 1.9510712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.24000 0.56000 3323 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852695 -3.3833049 -3.3817431 -3.3797998 -3.3763900 -3.3759699 -2.0033473 -2.0033067 -2.0031932 -2.0031662 -2.0030557 -2.0029909 -2.0023303 -2.0022987 -2.0021586 -2.0021044 -1.4551377 -0.4088658 -0.3829014 -0.3768938 -0.2343279 -0.1986264 0.2189549 0.2488730 0.3043891 0.3297505 0.3388141 0.3593936 0.3882439 0.4258240 0.4351468 0.4630742 0.4637499 0.4742619 0.5569510 0.5691254 0.6099602 0.6243978 0.7907636 0.8415272 0.8728983 0.9235666 0.9359663 0.9610745 1.0501743 1.1026139 1.1445953 1.1545001 1.1650428 1.1897020 1.2012628 1.2165257 1.2439313 1.2704727 1.2799626 1.3055193 1.3227260 1.3667943 1.3947530 1.4632884 1.4805701 1.6478489 1.6876210 1.7352028 1.7702332 1.7973033 1.8443852 1.8870512 1.9199263 1.9339024 1.9536658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1200.899 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.26000 0.56000 3324 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853350 -3.3833112 -3.3817371 -3.3797354 -3.3763964 -3.3759632 -2.0033403 -2.0033021 -2.0031860 -2.0031674 -2.0030711 -2.0029867 -2.0023307 -2.0023091 -2.0021851 -2.0021033 -1.4551227 -0.4053488 -0.3864507 -0.3771426 -0.2347924 -0.1978954 0.2185887 0.2497632 0.3030391 0.3317193 0.3372651 0.3601178 0.3872418 0.4280143 0.4329253 0.4634450 0.4639898 0.4743888 0.5558821 0.5708812 0.6053261 0.6242187 0.7972234 0.8361198 0.8760846 0.9226833 0.9368857 0.9491556 1.0694571 1.1064069 1.1367480 1.1508386 1.1771810 1.1884318 1.1991901 1.2211712 1.2362277 1.2699078 1.2795904 1.3137170 1.3264064 1.3530391 1.3841028 1.4702925 1.4831396 1.6683886 1.6834509 1.7229274 1.7657330 1.7980854 1.8334991 1.8926613 1.9261644 1.9444828 1.9676951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.28000 0.56000 3325 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853570 -3.3833134 -3.3817353 -3.3797144 -3.3763983 -3.3759607 -2.0033399 -2.0033023 -2.0031957 -2.0031700 -2.0030756 -2.0030068 -2.0023434 -2.0023159 -2.0021933 -2.0020983 -1.4551177 -0.4037926 -0.3880201 -0.3772248 -0.2349525 -0.1976442 0.2184629 0.2500628 0.3025852 0.3329131 0.3362198 0.3603565 0.3869052 0.4298500 0.4310977 0.4634092 0.4642175 0.4743877 0.5554835 0.5718463 0.6034199 0.6241834 0.8000638 0.8335405 0.8776565 0.9224630 0.9377351 0.9440727 1.0788900 1.1078483 1.1294687 1.1500819 1.1870294 1.1881226 1.1940597 1.2238625 1.2313729 1.2696170 1.2801947 1.3171919 1.3306573 1.3449766 1.3797350 1.4729869 1.4840199 1.6808837 1.6869946 1.7045286 1.7686792 1.7981410 1.8284866 1.8936250 1.9293133 1.9512376 1.9706573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.56000 3326 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830296 -3.3829400 -3.3820922 -3.3820015 -3.3762833 -3.3760805 -2.0033168 -2.0032694 -2.0031899 -2.0031652 -2.0030707 -2.0030367 -2.0022897 -2.0022737 -2.0021781 -2.0020891 -1.4560488 -0.4340992 -0.3763390 -0.3508139 -0.2364655 -0.2037060 0.2167656 0.2511699 0.3248762 0.3315653 0.3334531 0.3383481 0.4108762 0.4381204 0.4385734 0.4456906 0.4543523 0.4668103 0.5998264 0.6132270 0.6192061 0.6796115 0.7317507 0.8124898 0.8658953 0.9136978 0.9360715 0.9772690 0.9828871 1.0884580 1.0898873 1.1511771 1.1681138 1.1853471 1.1903731 1.2117539 1.2216283 1.2575960 1.2976704 1.2987550 1.3223914 1.3514732 1.4209648 1.4935938 1.5346087 1.5742192 1.6109682 1.6828758 1.6956846 1.7852229 1.8197229 1.9321315 1.9528523 1.9683340 1.9772818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.56000 3327 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833272 -3.3829461 -3.3820840 -3.3817049 -3.3763167 -3.3760485 -2.0033225 -2.0032799 -2.0031950 -2.0031566 -2.0030662 -2.0030290 -2.0022921 -2.0022728 -2.0021802 -2.0020893 -1.4561640 -0.4323648 -0.3775465 -0.3512652 -0.2376781 -0.2029668 0.2196673 0.2506759 0.3231604 0.3296375 0.3328521 0.3408365 0.4063506 0.4367420 0.4445602 0.4484243 0.4546529 0.4689263 0.5968695 0.6122255 0.6220980 0.6784309 0.7323393 0.8147646 0.8696999 0.9053197 0.9347873 0.9679789 0.9880427 1.0815577 1.1057596 1.1499827 1.1762084 1.1816408 1.1904790 1.2148064 1.2203186 1.2489983 1.2940864 1.2984861 1.3243580 1.3664461 1.4165663 1.4684993 1.5321048 1.5547664 1.6105764 1.6924521 1.7147552 1.7932982 1.8353442 1.9262202 1.9402510 1.9703924 1.9807234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.56000 3328 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836481 -3.3829166 -3.3821125 -3.3813844 -3.3763485 -3.3760173 -2.0033261 -2.0032735 -2.0032060 -2.0031498 -2.0030716 -2.0030307 -2.0022920 -2.0022685 -2.0021809 -2.0020989 -1.4562781 -0.4300097 -0.3789163 -0.3522889 -0.2388780 -0.2022215 0.2234176 0.2498844 0.3214535 0.3270493 0.3324056 0.3436804 0.4018152 0.4355444 0.4499733 0.4515782 0.4555388 0.4710915 0.5925461 0.6088323 0.6264950 0.6746148 0.7336112 0.8211649 0.8750898 0.8946359 0.9315554 0.9624832 0.9968171 1.0742785 1.1242800 1.1466447 1.1711093 1.1778888 1.1991583 1.2174892 1.2188513 1.2411122 1.2904753 1.2980956 1.3285741 1.3780292 1.4129596 1.4491619 1.5177510 1.5482742 1.6137045 1.6915886 1.7460391 1.7878483 1.8599175 1.9180213 1.9304775 1.9661538 1.9766581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.56000 3329 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839526 -3.3828872 -3.3821404 -3.3810814 -3.3763783 -3.3759880 -2.0033281 -2.0032686 -2.0032047 -2.0031512 -2.0030801 -2.0030280 -2.0023097 -2.0022670 -2.0021869 -2.0020996 -1.4563887 -0.4270722 -0.3803836 -0.3538904 -0.2400849 -0.2014482 0.2277178 0.2491937 0.3198578 0.3237560 0.3321480 0.3467419 0.3974321 0.4346563 0.4528150 0.4548742 0.4587495 0.4732022 0.5876962 0.6046799 0.6295796 0.6699479 0.7355267 0.8291768 0.8806727 0.8870563 0.9223193 0.9651762 1.0076151 1.0679568 1.1373348 1.1461189 1.1583347 1.1741591 1.2073730 1.2162336 1.2208576 1.2396352 1.2872997 1.2975493 1.3342968 1.3721703 1.4221671 1.4351697 1.4962316 1.5515073 1.6214167 1.6923038 1.7744679 1.7792264 1.8791419 1.9075045 1.9310439 1.9530456 1.9751794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.56000 3330 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842346 -3.3828596 -3.3821667 -3.3808000 -3.3764056 -3.3759609 -2.0033256 -2.0032757 -2.0032008 -2.0031401 -2.0030982 -2.0030284 -2.0023028 -2.0022726 -2.0021871 -2.0021160 -1.4564934 -0.4236033 -0.3818779 -0.3560658 -0.2413032 -0.2006360 0.2319936 0.2492213 0.3182669 0.3201259 0.3318883 0.3499091 0.3933062 0.4341347 0.4534456 0.4582358 0.4635344 0.4751921 0.5831797 0.5991679 0.6315022 0.6652929 0.7380422 0.8366041 0.8785767 0.8879584 0.9163865 0.9715412 1.0191458 1.0628075 1.1330659 1.1394853 1.1632597 1.1703727 1.2054887 1.2168467 1.2270357 1.2436590 1.2845182 1.2964286 1.3328263 1.3665895 1.4230526 1.4374962 1.4757053 1.5570717 1.6349861 1.6935369 1.7670809 1.8002888 1.8857122 1.9009747 1.9287539 1.9471005 1.9757627 1.9949303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.56000 3331 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844894 -3.3828347 -3.3821910 -3.3805482 -3.3764312 -3.3759368 -2.0033341 -2.0032791 -2.0032023 -2.0031463 -2.0031087 -2.0030338 -2.0023115 -2.0022862 -2.0021931 -2.0021180 -1.4565899 -0.4196698 -0.3833270 -0.3587970 -0.2425138 -0.1997946 0.2352944 0.2508781 0.3149045 0.3181891 0.3314741 0.3530368 0.3895017 0.4340432 0.4534833 0.4614699 0.4679339 0.4770372 0.5795899 0.5924331 0.6326691 0.6605518 0.7411443 0.8415545 0.8770693 0.8828929 0.9246945 0.9783045 1.0290140 1.0588864 1.1208245 1.1302911 1.1650631 1.1775821 1.2004242 1.2149478 1.2357719 1.2489344 1.2814514 1.2930896 1.3192316 1.3765234 1.4107372 1.4494351 1.4607361 1.5636603 1.6544369 1.6940100 1.7561923 1.8163632 1.8856719 1.8965653 1.9104928 1.9474628 1.9672845 1.9872672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 927.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.68000 0.56000 3332 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847116 -3.3828128 -3.3822114 -3.3803269 -3.3764529 -3.3759158 -2.0033218 -2.0032723 -2.0031996 -2.0031499 -2.0031017 -2.0030336 -2.0023101 -2.0022796 -2.0021965 -2.0021227 -1.4566761 -0.4153591 -0.3846605 -0.3620416 -0.2436754 -0.1989547 0.2369766 0.2546900 0.3102486 0.3176919 0.3308210 0.3559823 0.3861079 0.4344609 0.4531710 0.4644561 0.4713203 0.4787635 0.5772852 0.5853757 0.6328904 0.6557377 0.7449451 0.8406924 0.8766254 0.8808413 0.9414488 0.9843399 1.0322114 1.0567275 1.1108736 1.1247791 1.1605195 1.1879681 1.1954567 1.2135144 1.2431599 1.2529641 1.2758378 1.2871453 1.3090365 1.3902526 1.3987534 1.4439276 1.4673688 1.5716299 1.6784514 1.6923835 1.7474755 1.8210361 1.8764284 1.8881855 1.8975605 1.9352911 1.9632050 1.9983531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.56000 3333 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848983 -3.3827943 -3.3822293 -3.3801425 -3.3764717 -3.3758977 -2.0033300 -2.0032689 -2.0032016 -2.0031619 -2.0031142 -2.0030354 -2.0023241 -2.0022905 -2.0022052 -2.0021237 -1.4567496 -0.4107909 -0.3858105 -0.3657248 -0.2447336 -0.1981637 0.2375245 0.2599854 0.3052700 0.3178345 0.3298734 0.3585862 0.3831973 0.4354403 0.4524644 0.4670631 0.4734521 0.4803479 0.5757969 0.5796297 0.6311179 0.6518249 0.7496595 0.8319738 0.8797678 0.8857998 0.9608271 0.9898736 1.0238675 1.0574292 1.1064077 1.1229922 1.1541073 1.1877754 1.1980214 1.2123923 1.2476662 1.2519089 1.2674843 1.2844303 1.3050226 1.3838905 1.3993985 1.4451139 1.4780006 1.5811000 1.6872728 1.7049329 1.7418413 1.8149003 1.8508456 1.8708319 1.9053508 1.9273882 1.9670085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.56000 3334 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850475 -3.3827800 -3.3822429 -3.3799946 -3.3764864 -3.3758834 -2.0033240 -2.0032574 -2.0032003 -2.0031743 -2.0031207 -2.0030293 -2.0023050 -2.0022888 -2.0022173 -2.0021186 -1.4568089 -0.4061453 -0.3867063 -0.3697122 -0.2456295 -0.1974755 0.2376341 0.2658479 0.3001462 0.3185574 0.3286165 0.3607051 0.3808692 0.4370077 0.4512576 0.4692127 0.4744938 0.4816575 0.5719875 0.5790603 0.6265158 0.6499426 0.7555340 0.8193973 0.8854303 0.8952393 0.9777991 0.9976376 1.0083307 1.0595860 1.1011150 1.1255624 1.1483618 1.1843268 1.2018231 1.2119278 1.2389542 1.2532349 1.2662989 1.2842896 1.3039266 1.3718953 1.3957973 1.4587582 1.4882090 1.5924905 1.6800794 1.7310984 1.7376122 1.7991666 1.8270972 1.8597101 1.9107768 1.9254829 1.9740184 1.9950898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.56000 3335 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851561 -3.3827692 -3.3822531 -3.3798875 -3.3764968 -3.3758732 -2.0033273 -2.0032548 -2.0031921 -2.0031717 -2.0031248 -2.0030276 -2.0023008 -2.0022841 -2.0022145 -2.0021239 -1.4568524 -0.4017412 -0.3872593 -0.3737520 -0.2463107 -0.1969409 0.2376329 0.2717232 0.2949859 0.3198022 0.3270647 0.3622342 0.3791973 0.4391281 0.4494809 0.4708112 0.4748403 0.4825548 0.5681409 0.5814463 0.6202018 0.6496220 0.7627697 0.8061566 0.8900591 0.9088192 0.9852449 0.9874286 1.0173400 1.0620644 1.0936844 1.1177575 1.1544703 1.1827760 1.2019859 1.2103405 1.2292697 1.2552086 1.2676227 1.2837471 1.3049606 1.3614441 1.3898602 1.4724787 1.4991751 1.6058919 1.6719542 1.7304069 1.7525729 1.7814952 1.8130048 1.8544535 1.9086636 1.9313665 1.9795012 1.9831103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.56000 3336 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852216 -3.3827628 -3.3822596 -3.3798233 -3.3765033 -3.3758670 -2.0033329 -2.0032533 -2.0031953 -2.0031758 -2.0031336 -2.0030301 -2.0023082 -2.0022953 -2.0022161 -2.0021280 -1.4568789 -0.3982390 -0.3873671 -0.3772680 -0.2467364 -0.1966023 0.2376225 0.2772119 0.2899809 0.3214468 0.3252759 0.3631309 0.3782055 0.4416706 0.4471732 0.4717937 0.4748651 0.4830433 0.5657491 0.5844821 0.6144308 0.6498062 0.7714469 0.7935267 0.8930564 0.9245550 0.9679866 0.9878085 1.0398039 1.0641273 1.0826534 1.1050386 1.1677053 1.1822353 1.1967231 1.2079316 1.2247054 1.2560333 1.2691657 1.2823489 1.3071020 1.3539172 1.3855620 1.4800258 1.5094064 1.6202688 1.6632634 1.7184793 1.7630385 1.7741931 1.8078097 1.8536356 1.9047346 1.9395618 1.9641764 1.9901017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.614 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.78000 0.56000 3337 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852439 -3.3827610 -3.3822619 -3.3798020 -3.3765061 -3.3758655 -2.0033360 -2.0032556 -2.0032078 -2.0031822 -2.0031358 -2.0030390 -2.0023128 -2.0022943 -2.0022171 -2.0021371 -1.4568878 -0.3968152 -0.3872332 -0.3788679 -0.2468813 -0.1964864 0.2376183 0.2805887 0.2867717 0.3231126 0.3235667 0.3634205 0.3778767 0.4440755 0.4448477 0.4721263 0.4748314 0.4831927 0.5649520 0.5860206 0.6119180 0.6499180 0.7801256 0.7834796 0.8941018 0.9358402 0.9554888 0.9883582 1.0590585 1.0632059 1.0691879 1.1001210 1.1785957 1.1800362 1.1899229 1.2073640 1.2235105 1.2562326 1.2698697 1.2814490 1.3080807 1.3510865 1.3840196 1.4822355 1.5136289 1.6286067 1.6574174 1.7120773 1.7649849 1.7728856 1.8078194 1.8541471 1.9028885 1.9465518 1.9534737 1.9946224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.14000 0.58000 3338 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844572 -3.3830517 -3.3819877 -3.3805933 -3.3763308 -3.3760304 -2.0033304 -2.0032975 -2.0031876 -2.0031330 -2.0030426 -2.0030108 -2.0023068 -2.0022717 -2.0021566 -2.0021045 -1.4555299 -0.4262172 -0.3757381 -0.3629186 -0.2319621 -0.2051111 0.2212697 0.2460872 0.3170175 0.3248772 0.3377633 0.3512312 0.3988966 0.4233058 0.4460884 0.4550579 0.4632002 0.4654047 0.5663019 0.5911400 0.6232222 0.6416876 0.7582926 0.8615819 0.8692068 0.9167665 0.9296337 0.9852171 1.0185520 1.0679261 1.0966548 1.1490672 1.1652723 1.1810392 1.2063368 1.2100490 1.2210128 1.2568447 1.2863699 1.3051433 1.3430954 1.3871288 1.4402663 1.4494831 1.5003714 1.6021875 1.6536633 1.7390419 1.7612783 1.7798516 1.8274995 1.8606340 1.9120141 1.9658782 1.9879837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 859.378 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.16000 0.58000 3339 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846968 -3.3830752 -3.3819646 -3.3803576 -3.3763540 -3.3760071 -2.0033313 -2.0032966 -2.0031861 -2.0031421 -2.0030490 -2.0029906 -2.0023066 -2.0022866 -2.0021561 -2.0021053 -1.4554948 -0.4226458 -0.3763896 -0.3665815 -0.2329574 -0.2035653 0.2218433 0.2470968 0.3128957 0.3247324 0.3385726 0.3539628 0.3953025 0.4236458 0.4443370 0.4576278 0.4647248 0.4683696 0.5640609 0.5830627 0.6227944 0.6384856 0.7641550 0.8575793 0.8690028 0.9230124 0.9306571 0.9864509 1.0151215 1.0707180 1.0989347 1.1511104 1.1770294 1.1800735 1.2024588 1.2106654 1.2285018 1.2638339 1.2855056 1.3053734 1.3386485 1.3867372 1.4289275 1.4519621 1.4780351 1.6059051 1.6752952 1.7299907 1.7768765 1.7998814 1.8388150 1.8588351 1.9103993 1.9516385 1.9761311 1.9951267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.18000 0.58000 3340 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849032 -3.3830956 -3.3819456 -3.3801550 -3.3763738 -3.3759876 -2.0033323 -2.0033001 -2.0031964 -2.0031545 -2.0030463 -2.0029994 -2.0023181 -2.0022775 -2.0021632 -2.0021018 -1.4554662 -0.4186861 -0.3770477 -0.3705789 -0.2341007 -0.2018807 0.2217397 0.2488673 0.3089383 0.3252096 0.3388500 0.3564037 0.3921704 0.4244703 0.4425781 0.4599638 0.4651203 0.4712583 0.5629553 0.5761546 0.6229231 0.6341178 0.7705004 0.8526694 0.8692135 0.9225852 0.9343125 0.9936313 1.0037818 1.0782853 1.1087666 1.1521848 1.1747143 1.1888034 1.1992619 1.2093310 1.2373419 1.2691034 1.2858045 1.3028499 1.3280063 1.3917759 1.4141208 1.4555451 1.4630008 1.6128255 1.6964128 1.7174681 1.7871475 1.8145333 1.8435872 1.8654592 1.9053044 1.9342917 1.9649795 1.9985869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.20000 0.58000 3341 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850727 -3.3831124 -3.3819298 -3.3799895 -3.3763902 -3.3759714 -2.0033437 -2.0032993 -2.0032008 -2.0031599 -2.0030589 -2.0030021 -2.0023173 -2.0023069 -2.0021627 -2.0021075 -1.4554437 -0.4144594 -0.3777233 -0.3747399 -0.2352154 -0.2002700 0.2212812 0.2508879 0.3054243 0.3262934 0.3385634 0.3584454 0.3895569 0.4257982 0.4407713 0.4619655 0.4652288 0.4731223 0.5624063 0.5715963 0.6225919 0.6294224 0.7774062 0.8475270 0.8694196 0.9237890 0.9331421 0.9831872 1.0139520 1.0860669 1.1232554 1.1519032 1.1685689 1.1938565 1.1983459 1.2098951 1.2440274 1.2718726 1.2867047 1.2967155 1.3222334 1.3870418 1.4050473 1.4492068 1.4668972 1.6234058 1.7027513 1.7190681 1.7936506 1.8039831 1.8484444 1.8763884 1.9098540 1.9248701 1.9530519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.22000 0.58000 3342 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852020 -3.3831250 -3.3819179 -3.3798625 -3.3764025 -3.3759588 -2.0033469 -2.0032967 -2.0031957 -2.0031647 -2.0030828 -2.0030040 -2.0023284 -2.0023019 -2.0021706 -2.0021082 -1.4554272 -0.4101600 -0.3795894 -0.3776641 -0.2361632 -0.1989079 0.2207597 0.2527011 0.3025860 0.3279016 0.3377136 0.3600026 0.3875373 0.4275862 0.4388499 0.4635541 0.4652025 0.4740125 0.5612195 0.5704921 0.6197859 0.6268170 0.7847691 0.8410602 0.8713544 0.9260034 0.9306260 0.9664105 1.0340656 1.0926006 1.1359434 1.1516301 1.1607344 1.1952244 1.1987301 1.2133789 1.2454218 1.2724137 1.2806334 1.2993934 1.3222114 1.3732406 1.3949590 1.4539197 1.4716507 1.6374659 1.6941274 1.7337599 1.7799378 1.7971334 1.8467963 1.8855681 1.9184483 1.9328675 1.9472509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.24000 0.58000 3343 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852889 -3.3831332 -3.3819094 -3.3797763 -3.3764102 -3.3759493 -2.0033298 -2.0032792 -2.0031865 -2.0031578 -2.0030810 -2.0029969 -2.0023241 -2.0023007 -2.0021602 -2.0021040 -1.4554163 -0.4061728 -0.3833644 -0.3782197 -0.2368458 -0.1979263 0.2203479 0.2540170 0.3006041 0.3298618 0.3363667 0.3610387 0.3861614 0.4297413 0.4367579 0.4646539 0.4651391 0.4742479 0.5596552 0.5718334 0.6152913 0.6264083 0.7920472 0.8337796 0.8748826 0.9277660 0.9296942 0.9514728 1.0544745 1.0982698 1.1359261 1.1446768 1.1687955 1.1955680 1.1984023 1.2174387 1.2393849 1.2724059 1.2776804 1.3060802 1.3257736 1.3586563 1.3838205 1.4626638 1.4750287 1.6550929 1.6881013 1.7329103 1.7666588 1.7980599 1.8370895 1.8973550 1.9184122 1.9474472 1.9561665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.26000 0.58000 3344 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853325 -3.3831377 -3.3819053 -3.3797340 -3.3764150 -3.3759448 -2.0033256 -2.0032833 -2.0031852 -2.0031687 -2.0030820 -2.0030096 -2.0023240 -2.0023096 -2.0021791 -2.0021000 -1.4554109 -0.4034121 -0.3860983 -0.3784239 -0.2372022 -0.1974137 0.2201271 0.2546973 0.2995861 0.3318030 0.3347667 0.3615477 0.3854633 0.4320946 0.4344824 0.4650498 0.4652451 0.4742191 0.5587201 0.5732949 0.6122030 0.6264135 0.7974591 0.8281285 0.8778624 0.9275545 0.9328200 0.9402857 1.0694389 1.1029442 1.1260642 1.1403690 1.1831018 1.1937149 1.1957849 1.2200284 1.2319419 1.2720956 1.2780435 1.3101766 1.3332111 1.3451189 1.3766834 1.4684540 1.4766044 1.6740717 1.6846320 1.7130046 1.7713087 1.7969117 1.8294015 1.9021426 1.9213178 1.9561986 1.9660821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.58000 3345 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828759 -3.3827844 -3.3822490 -3.3821563 -3.3762497 -3.3761138 -2.0033313 -2.0032811 -2.0031951 -2.0031669 -2.0030690 -2.0030471 -2.0022908 -2.0022821 -2.0021769 -2.0020894 -1.4559521 -0.4352675 -0.3754481 -0.3506719 -0.2355702 -0.2041264 0.2146198 0.2512624 0.3266782 0.3334966 0.3336425 0.3360899 0.4152901 0.4340352 0.4381949 0.4435121 0.4540531 0.4653275 0.6013114 0.6113051 0.6200071 0.6794838 0.7305161 0.8125598 0.8632821 0.9170674 0.9377182 0.9799080 0.9868724 1.0850265 1.0912981 1.1458647 1.1623544 1.1874396 1.1907486 1.2112234 1.2226312 1.2638386 1.2999457 1.3004305 1.3208969 1.3398189 1.4226583 1.5226082 1.5346849 1.5870384 1.6176877 1.6516062 1.6981819 1.7636747 1.8166117 1.9344120 1.9556987 1.9697121 1.9767774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.58000 3346 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831772 -3.3827908 -3.3822410 -3.3818552 -3.3762831 -3.3760808 -2.0033236 -2.0032739 -2.0032002 -2.0031547 -2.0030562 -2.0030363 -2.0022939 -2.0022789 -2.0021766 -2.0020903 -1.4560309 -0.4339709 -0.3763714 -0.3510668 -0.2366348 -0.2032672 0.2167342 0.2505167 0.3250214 0.3320614 0.3334078 0.3383560 0.4106599 0.4351701 0.4414062 0.4459341 0.4539478 0.4672176 0.6021165 0.6079148 0.6215777 0.6784992 0.7304253 0.8145190 0.8655289 0.9092526 0.9374765 0.9771357 0.9860260 1.0806486 1.1018590 1.1515893 1.1698783 1.1845317 1.1903830 1.2130202 1.2218094 1.2565782 1.2956139 1.3004759 1.3212294 1.3545963 1.4191757 1.4938623 1.5322773 1.5732178 1.6093795 1.6822391 1.6960681 1.7882146 1.8158785 1.9288081 1.9557680 1.9623218 1.9828491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.58000 3347 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835058 -3.3827611 -3.3822700 -3.3815280 -3.3763158 -3.3760491 -2.0033277 -2.0032785 -2.0032065 -2.0031490 -2.0030664 -2.0030327 -2.0022941 -2.0022713 -2.0021797 -2.0020992 -1.4561109 -0.4320348 -0.3774984 -0.3520277 -0.2376473 -0.2024477 0.2198394 0.2494047 0.3232260 0.3298122 0.3334013 0.3410366 0.4059616 0.4339524 0.4469032 0.4489026 0.4541639 0.4692447 0.5975576 0.6062013 0.6247381 0.6743345 0.7311178 0.8211533 0.8694301 0.8979434 0.9386425 0.9690769 0.9938874 1.0727595 1.1191408 1.1522844 1.1735398 1.1806005 1.1939604 1.2165702 1.2201006 1.2448640 1.2914152 1.2997759 1.3247074 1.3737373 1.4133462 1.4681800 1.5259988 1.5587026 1.6084532 1.6937439 1.7161671 1.7926942 1.8327143 1.9228425 1.9425136 1.9613887 1.9818956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.58000 3348 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838202 -3.3827305 -3.3822991 -3.3812146 -3.3763466 -3.3760187 -2.0033268 -2.0032736 -2.0032048 -2.0031495 -2.0030662 -2.0030269 -2.0022920 -2.0022669 -2.0021795 -2.0020968 -1.4561902 -0.4294894 -0.3787723 -0.3535577 -0.2386289 -0.2016518 0.2237541 0.2482449 0.3214685 0.3267723 0.3335436 0.3439613 0.4014016 0.4328568 0.4507821 0.4520905 0.4560925 0.4713082 0.5910277 0.6045536 0.6271337 0.6690762 0.7325013 0.8298352 0.8750934 0.8884249 0.9334410 0.9680415 1.0040596 1.0658007 1.1360747 1.1504983 1.1660669 1.1775829 1.2041716 1.2171765 1.2201573 1.2369426 1.2878726 1.2992416 1.3312753 1.3826448 1.4133947 1.4473546 1.5107136 1.5542796 1.6129628 1.6948630 1.7475503 1.7855649 1.8558694 1.9170990 1.9344730 1.9538200 1.9765285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.58000 3349 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841147 -3.3827022 -3.3823266 -3.3809222 -3.3763750 -3.3759904 -2.0033271 -2.0032669 -2.0032030 -2.0031408 -2.0030698 -2.0030225 -2.0023084 -2.0022731 -2.0021778 -2.0021033 -1.4562672 -0.4263779 -0.3801274 -0.3556533 -0.2396016 -0.2008592 0.2281067 0.2474880 0.3198039 0.3231599 0.3336091 0.3470257 0.3970841 0.4320715 0.4517168 0.4553552 0.4606051 0.4733248 0.5848125 0.6008975 0.6285459 0.6640540 0.7345702 0.8377428 0.8780955 0.8867814 0.9242494 0.9732630 1.0152699 1.0603140 1.1423573 1.1472983 1.1609411 1.1753949 1.2076700 1.2185182 1.2207273 1.2381199 1.2847400 1.2985438 1.3367663 1.3752537 1.4271621 1.4310729 1.4914841 1.5561428 1.6233865 1.6963904 1.7711366 1.7815599 1.8724364 1.9092484 1.9355413 1.9414172 1.9721499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.58000 3350 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843840 -3.3826761 -3.3823520 -3.3806548 -3.3764007 -3.3759652 -2.0033223 -2.0032619 -2.0032008 -2.0031450 -2.0030797 -2.0030243 -2.0023068 -2.0022703 -2.0021860 -2.0021054 -1.4563398 -0.4227567 -0.3814936 -0.3582985 -0.2405721 -0.2000597 0.2321653 0.2478663 0.3174730 0.3199937 0.3334486 0.3501056 0.3930906 0.4316751 0.4516692 0.4585965 0.4653241 0.4752371 0.5795875 0.5951224 0.6293806 0.6593428 0.7373614 0.8427817 0.8772381 0.8899159 0.9219960 0.9797721 1.0260740 1.0564572 1.1307141 1.1408368 1.1689191 1.1761720 1.2028581 1.2159085 1.2301585 1.2436966 1.2816895 1.2969671 1.3305763 1.3766030 1.4157884 1.4437331 1.4735958 1.5605330 1.6400716 1.6973376 1.7638269 1.8026630 1.8817057 1.9016915 1.9190296 1.9457276 1.9668957 1.9858140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 919.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.66000 0.58000 3351 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846228 -3.3826528 -3.3823743 -3.3804180 -3.3764245 -3.3759422 -2.0033220 -2.0032718 -2.0031997 -2.0031475 -2.0030889 -2.0030242 -2.0023094 -2.0022808 -2.0021946 -2.0021170 -1.4564063 -0.4187000 -0.3828011 -0.3614592 -0.2415248 -0.1992623 0.2348826 0.2503411 0.3131660 0.3188086 0.3329812 0.3530613 0.3894807 0.4317355 0.4512783 0.4616620 0.4692642 0.4770172 0.5757525 0.5881699 0.6295598 0.6546631 0.7409820 0.8433827 0.8793378 0.8871090 0.9335037 0.9854741 1.0333006 1.0541387 1.1184771 1.1354069 1.1674013 1.1858081 1.1971728 1.2131687 1.2387914 1.2487772 1.2788980 1.2930511 1.3169363 1.3889656 1.4022595 1.4536749 1.4638106 1.5668851 1.6620197 1.6964512 1.7552309 1.8165766 1.8846134 1.8935691 1.9036462 1.9313388 1.9613066 1.9887773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.58000 3352 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848281 -3.3826329 -3.3823939 -3.3802148 -3.3764446 -3.3759223 -2.0033368 -2.0032691 -2.0032013 -2.0031511 -2.0031052 -2.0030308 -2.0023138 -2.0022787 -2.0021950 -2.0021211 -1.4564649 -0.4143046 -0.3839833 -0.3650755 -0.2424257 -0.1984959 0.2360122 0.2549965 0.3080961 0.3185763 0.3321588 0.3557482 0.3863319 0.4323172 0.4505574 0.4644164 0.4720584 0.4786608 0.5735468 0.5812947 0.6281906 0.6505055 0.7456068 0.8379440 0.8836625 0.8872135 0.9516813 0.9901566 1.0309420 1.0544192 1.1135622 1.1304769 1.1623025 1.1913187 1.1952278 1.2111253 1.2455323 1.2504766 1.2748695 1.2866895 1.3087574 1.3847282 1.4044042 1.4509714 1.4729682 1.5753384 1.6873959 1.6923603 1.7494863 1.8186881 1.8645919 1.8776571 1.9079647 1.9228860 1.9578117 1.9980618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.58000 3353 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3826163 -3.3824098 -3.3800486 -3.3764618 -3.3759061 -2.0033256 -2.0032668 -2.0031989 -2.0031720 -2.0031107 -2.0030143 -2.0023029 -2.0022920 -2.0022134 -2.0021167 -1.4565139 -0.4097073 -0.3849771 -0.3690446 -0.2432277 -0.1978024 0.2363144 0.2608588 0.3027174 0.3189821 0.3309767 0.3580303 0.3837170 0.4334653 0.4494208 0.4667642 0.4736525 0.4800932 0.5724279 0.5760869 0.6242536 0.6479405 0.7514329 0.8274405 0.8891664 0.8935415 0.9704528 0.9957644 1.0180327 1.0572306 1.1128811 1.1295033 1.1543520 1.1883764 1.1995649 1.2106031 1.2435764 1.2515215 1.2711715 1.2843997 1.3058132 1.3712778 1.4050171 1.4600877 1.4836218 1.5860816 1.6855103 1.7139168 1.7462685 1.8094436 1.8384711 1.8602882 1.9099839 1.9305935 1.9597652 1.9981647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.72000 0.58000 3354 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851259 -3.3826037 -3.3824217 -3.3799208 -3.3764740 -3.3758939 -2.0033294 -2.0032615 -2.0031910 -2.0031680 -2.0031139 -2.0030022 -2.0023024 -2.0022858 -2.0022108 -2.0021213 -1.4565520 -0.4051274 -0.3857173 -0.3731860 -0.2438814 -0.1972290 0.2363595 0.2671332 0.2971574 0.3199650 0.3294553 0.3597964 0.3817199 0.4351774 0.4477898 0.4686189 0.4743476 0.4811760 0.5693029 0.5760347 0.6181547 0.6470412 0.7586111 0.8147857 0.8942646 0.9048669 0.9820769 0.9990465 1.0100799 1.0606248 1.1083550 1.1280074 1.1514894 1.1870977 1.2005249 1.2100137 1.2344184 1.2543637 1.2712128 1.2846571 1.3056127 1.3588786 1.3989821 1.4745442 1.4951850 1.5994355 1.6773511 1.7382520 1.7425151 1.7910510 1.8188530 1.8506507 1.9086020 1.9369354 1.9699883 1.9889708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.58000 3355 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852131 -3.3825954 -3.3824304 -3.3798358 -3.3764823 -3.3758856 -2.0033366 -2.0032551 -2.0031913 -2.0031740 -2.0031232 -2.0030285 -2.0023118 -2.0023016 -2.0022154 -2.0021282 -1.4565780 -0.4009904 -0.3861243 -0.3771317 -0.2443439 -0.1968195 0.2363561 0.2734180 0.2914760 0.3214184 0.3276689 0.3609739 0.3803800 0.4373583 0.4456818 0.4698890 0.4745202 0.4818550 0.5662915 0.5786548 0.6116632 0.6469508 0.7671681 0.8018828 0.8980742 0.9193403 0.9798293 0.9857916 1.0313148 1.0636171 1.0988174 1.1165582 1.1619071 1.1868639 1.1991937 1.2055067 1.2286074 1.2555339 1.2730441 1.2838176 1.3076092 1.3486623 1.3930594 1.4836020 1.5082261 1.6149933 1.6684886 1.7314387 1.7562583 1.7785690 1.8069645 1.8467716 1.9064898 1.9409545 1.9721457 1.9867947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.58000 3356 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852573 -3.3825916 -3.3824348 -3.3797930 -3.3764869 -3.3758817 -2.0033494 -2.0032552 -2.0032058 -2.0031770 -2.0031293 -2.0030370 -2.0023153 -2.0023117 -2.0022201 -2.0021328 -1.4565912 -0.3982302 -0.3861531 -0.3799756 -0.2445834 -0.1966061 0.2363528 0.2794923 0.2857343 0.3230528 0.3258785 0.3615541 0.3797116 0.4396667 0.4434091 0.4705396 0.4745096 0.4821693 0.5647296 0.5811748 0.6070953 0.6470333 0.7766796 0.7900348 0.9001198 0.9342356 0.9624554 0.9866533 1.0540309 1.0659978 1.0811503 1.1098952 1.1751182 1.1857520 1.1926471 1.2025882 1.2267633 1.2558491 1.2754156 1.2818342 1.3102808 1.3422623 1.3896828 1.4872581 1.5170207 1.6301654 1.6589964 1.7193257 1.7629572 1.7766074 1.8026949 1.8459919 1.9048967 1.9453920 1.9602274 1.9995450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1174.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.14000 0.60000 3357 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845625 -3.3828889 -3.3821474 -3.3804869 -3.3763601 -3.3760021 -2.0033282 -2.0032953 -2.0031878 -2.0031348 -2.0030504 -2.0030126 -2.0023074 -2.0022862 -2.0021593 -2.0021092 -1.4557265 -0.4239548 -0.3769959 -0.3634006 -0.2339836 -0.2044235 0.2228830 0.2502393 0.3131342 0.3235379 0.3364153 0.3534996 0.3957897 0.4260031 0.4473033 0.4569877 0.4653004 0.4666745 0.5668378 0.5894008 0.6256583 0.6448684 0.7607905 0.8590518 0.8694387 0.9220121 0.9253114 0.9802205 1.0167455 1.0625773 1.0922971 1.1403140 1.1705749 1.1764719 1.2066508 1.2138219 1.2241067 1.2627855 1.2867352 1.3041505 1.3399066 1.3833936 1.4323306 1.4447177 1.4828506 1.6027714 1.6702977 1.7361144 1.7670039 1.7973845 1.8444837 1.8603169 1.9108641 1.9523126 1.9818059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 758.901 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.16000 0.60000 3358 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847856 -3.3829102 -3.3821259 -3.3802665 -3.3763817 -3.3759805 -2.0033216 -2.0032923 -2.0031818 -2.0031360 -2.0030416 -2.0029833 -2.0023004 -2.0022719 -2.0021555 -2.0020996 -1.4557184 -0.4200681 -0.3777516 -0.3671688 -0.2353583 -0.2026469 0.2232503 0.2519397 0.3087585 0.3237964 0.3368436 0.3562978 0.3923407 0.4266259 0.4457629 0.4596334 0.4660656 0.4699897 0.5659391 0.5814679 0.6258002 0.6412987 0.7665521 0.8557596 0.8680886 0.9181482 0.9339693 0.9850021 1.0080208 1.0676928 1.0986693 1.1426746 1.1719631 1.1824076 1.2028599 1.2133111 1.2336181 1.2689639 1.2863884 1.3025827 1.3317093 1.3873182 1.4174682 1.4505868 1.4625654 1.6090452 1.6924799 1.7234364 1.7796945 1.8156130 1.8443498 1.8688901 1.9048365 1.9366232 1.9740850 1.9959829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.18000 0.60000 3359 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849739 -3.3829288 -3.3821086 -3.3800820 -3.3763999 -3.3759628 -2.0033279 -2.0032928 -2.0031930 -2.0031540 -2.0030561 -2.0029957 -2.0023039 -2.0022708 -2.0021601 -2.0021024 -1.4557129 -0.4158584 -0.3784651 -0.3712514 -0.2367258 -0.2008768 0.2230666 0.2541317 0.3046983 0.3246314 0.3368142 0.3587205 0.3893795 0.4277584 0.4441715 0.4619541 0.4663724 0.4724411 0.5658190 0.5752602 0.6264308 0.6365085 0.7728487 0.8497480 0.8684546 0.9167149 0.9368767 0.9896593 1.0006217 1.0751185 1.1116581 1.1436154 1.1664931 1.1888254 1.2010545 1.2126619 1.2414208 1.2729656 1.2870265 1.2962482 1.3238251 1.3919395 1.4032588 1.4441992 1.4608924 1.6177491 1.7102033 1.7136770 1.7900286 1.8138827 1.8436331 1.8784961 1.9039107 1.9271448 1.9597275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.20000 0.60000 3360 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851241 -3.3829435 -3.3820946 -3.3799356 -3.3764141 -3.3759478 -2.0033455 -2.0032857 -2.0031973 -2.0031646 -2.0030845 -2.0030082 -2.0023163 -2.0023010 -2.0021634 -2.0021039 -1.4557093 -0.4114818 -0.3791305 -0.3754622 -0.2379317 -0.1993029 0.2226456 0.2563252 0.3012084 0.3260072 0.3362926 0.3606640 0.3869799 0.4293899 0.4424752 0.4638742 0.4665296 0.4737709 0.5650567 0.5724576 0.6270407 0.6311096 0.7797632 0.8421298 0.8701009 0.9178752 0.9360753 0.9731128 1.0184111 1.0820815 1.1252415 1.1446576 1.1595044 1.1896619 1.2024971 1.2136707 1.2455543 1.2743455 1.2818881 1.2944256 1.3220766 1.3826980 1.3938656 1.4440178 1.4657953 1.6294280 1.6996592 1.7314016 1.7907572 1.7970343 1.8459168 1.8820867 1.9135045 1.9300967 1.9494482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.22000 0.60000 3361 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852316 -3.3829539 -3.3820843 -3.3798286 -3.3764242 -3.3759370 -2.0033253 -2.0032769 -2.0031876 -2.0031568 -2.0030896 -2.0030063 -2.0023204 -2.0023038 -2.0021634 -2.0021068 -1.4557072 -0.4072127 -0.3803920 -0.3788507 -0.2388653 -0.1980736 0.2222255 0.2581292 0.2985217 0.3278052 0.3352757 0.3620550 0.3852237 0.4314263 0.4406033 0.4653127 0.4666221 0.4742053 0.5629753 0.5733464 0.6249709 0.6283900 0.7871603 0.8333956 0.8734326 0.9205382 0.9345477 0.9565520 1.0388227 1.0886343 1.1287861 1.1438058 1.1601877 1.1903189 1.2033682 1.2162913 1.2425543 1.2737573 1.2765813 1.2991207 1.3244653 1.3681625 1.3837161 1.4529333 1.4695344 1.6440357 1.6920717 1.7401061 1.7698245 1.7995474 1.8393139 1.8927918 1.9166662 1.9403019 1.9512247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.24000 0.60000 3362 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852969 -3.3829605 -3.3820778 -3.3797648 -3.3764306 -3.3759303 -2.0033170 -2.0032785 -2.0031829 -2.0031606 -2.0030889 -2.0030125 -2.0023206 -2.0023073 -2.0021640 -2.0021020 -1.4557061 -0.4036535 -0.3834923 -0.3795488 -0.2394534 -0.1972939 0.2219339 0.2592948 0.2968259 0.3298280 0.3338047 0.3628764 0.3841530 0.4337169 0.4385252 0.4661972 0.4666748 0.4741634 0.5613354 0.5751707 0.6209706 0.6286314 0.7942317 0.8251081 0.8771730 0.9244563 0.9333792 0.9426893 1.0566462 1.0951349 1.1239770 1.1333402 1.1750186 1.1904540 1.2014202 1.2189282 1.2341058 1.2736471 1.2761242 1.3028304 1.3301103 1.3542704 1.3753315 1.4618175 1.4712927 1.6608027 1.6873132 1.7246324 1.7716936 1.7979519 1.8312959 1.9045418 1.9150427 1.9502082 1.9612890 1.9979934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 832.973 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.74000 0.26000 0.60000 3363 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853189 -3.3829625 -3.3820759 -3.3797428 -3.3764323 -3.3759287 -2.0032975 -2.0032800 -2.0031881 -2.0031565 -2.0030889 -2.0030129 -2.0023170 -2.0022984 -2.0021577 -2.0021025 -1.4557057 -0.4021111 -0.3849835 -0.3796814 -0.2396539 -0.1970271 0.2218316 0.2596956 0.2962460 0.3315440 0.3322891 0.3631449 0.3837973 0.4356626 0.4366701 0.4665008 0.4666946 0.4740911 0.5607676 0.5760179 0.6193730 0.6287624 0.7978501 0.8210167 0.8788956 0.9290708 0.9318152 0.9354598 1.0645075 1.0998173 1.1177825 1.1294631 1.1870548 1.1871712 1.1988250 1.2199253 1.2297101 1.2738275 1.2765368 1.3041546 1.3363035 1.3452056 1.3721718 1.4657712 1.4713223 1.6717860 1.6853587 1.7117393 1.7771359 1.7951903 1.8282107 1.9111617 1.9118870 1.9594157 1.9647454 1.9879605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.60000 3364 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827203 -3.3826277 -3.3824058 -3.3823114 -3.3762157 -3.3761473 -2.0033273 -2.0032833 -2.0031948 -2.0031507 -2.0030422 -2.0030355 -2.0022903 -2.0022819 -2.0021743 -2.0020844 -1.4558936 -0.4359952 -0.3748427 -0.3505854 -0.2346913 -0.2048468 0.2133408 0.2517921 0.3280682 0.3331128 0.3344569 0.3349326 0.4197304 0.4295262 0.4386531 0.4417781 0.4540870 0.4641314 0.5963410 0.6160452 0.6208023 0.6784602 0.7303612 0.8132474 0.8626638 0.9193836 0.9395201 0.9792328 0.9921434 1.0823085 1.0938209 1.1362495 1.1566926 1.1896096 1.1897955 1.2132531 1.2236670 1.2650084 1.3009667 1.3018378 1.3189918 1.3371206 1.4247154 1.5375354 1.5535183 1.5876041 1.6232644 1.6354770 1.7002014 1.7385667 1.8189568 1.9354255 1.9423995 1.9749477 1.9843018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.60000 3365 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830244 -3.3826344 -3.3823985 -3.3820085 -3.3762495 -3.3761138 -2.0033298 -2.0032816 -2.0031952 -2.0031546 -2.0030583 -2.0030385 -2.0022908 -2.0022821 -2.0021751 -2.0020904 -1.4559344 -0.4351479 -0.3754561 -0.3509226 -0.2356555 -0.2038208 0.2145964 0.2507688 0.3268475 0.3332512 0.3340331 0.3362529 0.4150134 0.4323677 0.4397803 0.4438284 0.4536175 0.4657073 0.6001512 0.6096561 0.6223647 0.6778844 0.7294928 0.8148471 0.8632825 0.9123506 0.9396984 0.9822780 0.9872613 1.0812410 1.0988665 1.1449900 1.1635912 1.1868284 1.1902851 1.2133903 1.2228929 1.2615543 1.2972594 1.3031650 1.3167757 1.3470506 1.4213515 1.5227273 1.5344020 1.5854077 1.6166193 1.6512440 1.6981598 1.7664290 1.8132597 1.9300884 1.9486323 1.9735404 1.9832938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.56000 0.60000 3366 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833596 -3.3826043 -3.3824281 -3.3816751 -3.3762827 -3.3760814 -2.0033308 -2.0032786 -2.0032090 -2.0031588 -2.0030555 -2.0030361 -2.0022961 -2.0022791 -2.0021762 -2.0020988 -1.4559780 -0.4336467 -0.3763050 -0.3518201 -0.2365466 -0.2028551 0.2169238 0.2493283 0.3250685 0.3320097 0.3340778 0.3386253 0.4101404 0.4320077 0.4442809 0.4465597 0.4532925 0.4675224 0.6003080 0.6042412 0.6246898 0.6736147 0.7295444 0.8215713 0.8654655 0.9008351 0.9435656 0.9761407 0.9920393 1.0733349 1.1138984 1.1514487 1.1704595 1.1836829 1.1908873 1.2156564 1.2217385 1.2501757 1.2926946 1.3016721 1.3193065 1.3671299 1.4156389 1.4940024 1.5297557 1.5745678 1.6074133 1.6814018 1.6993397 1.7904162 1.8111450 1.9235249 1.9477258 1.9632971 1.9869848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.60000 3367 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836824 -3.3825730 -3.3824585 -3.3813535 -3.3763142 -3.3760498 -2.0033285 -2.0032689 -2.0032047 -2.0031488 -2.0030592 -2.0030281 -2.0022939 -2.0022696 -2.0021777 -2.0020971 -1.4560233 -0.4315156 -0.3773440 -0.3532782 -0.2373695 -0.2019587 0.2202294 0.2477380 0.3231751 0.3295108 0.3346588 0.3413249 0.4053961 0.4309522 0.4486579 0.4496800 0.4540111 0.4694589 0.5931306 0.6043827 0.6261756 0.6678708 0.7303384 0.8309818 0.8696800 0.8903085 0.9437087 0.9711518 1.0014705 1.0655598 1.1306679 1.1535777 1.1710647 1.1793733 1.1982239 1.2182225 1.2206486 1.2377206 1.2886637 1.3006403 1.3263139 1.3853118 1.4101605 1.4681818 1.5206853 1.5643088 1.6069502 1.6959323 1.7186295 1.7912092 1.8290310 1.9189663 1.9412826 1.9554871 1.9816139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 919.463 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.60000 0.60000 3368 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839881 -3.3825440 -3.3824872 -3.3810495 -3.3763436 -3.3760211 -2.0033283 -2.0032721 -2.0032029 -2.0031417 -2.0030599 -2.0030235 -2.0023013 -2.0022630 -2.0021821 -2.0020999 -1.4560692 -0.4287899 -0.3785149 -0.3552922 -0.2381488 -0.2011167 0.2242865 0.2463438 0.3213574 0.3262555 0.3351224 0.3442359 0.4008977 0.4300062 0.4502101 0.4527302 0.4577652 0.4714235 0.5858227 0.6025880 0.6267130 0.6624289 0.7318651 0.8396434 0.8755123 0.8846364 0.9360819 0.9743931 1.0120155 1.0594261 1.1446577 1.1508845 1.1650967 1.1774505 1.2071973 1.2154549 1.2210870 1.2337185 1.2849864 1.2999535 1.3345201 1.3847428 1.4195421 1.4462518 1.5056508 1.5603103 1.6135867 1.6987015 1.7489575 1.7836117 1.8497499 1.9155495 1.9365442 1.9453957 1.9736406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.60000 3369 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842708 -3.3825169 -3.3825140 -3.3807699 -3.3763711 -3.3759939 -2.0033286 -2.0032682 -2.0032027 -2.0031462 -2.0030664 -2.0030191 -2.0023090 -2.0022735 -2.0021828 -2.0021051 -1.4561142 -0.4255172 -0.3797513 -0.3578483 -0.2389077 -0.2003087 0.2286239 0.2456575 0.3194437 0.3227147 0.3352821 0.3472305 0.3967153 0.4293621 0.4500739 0.4559058 0.4626312 0.4733477 0.5794108 0.5978703 0.6268985 0.6576820 0.7342038 0.8446459 0.8778756 0.8893755 0.9279452 0.9805956 1.0227576 1.0555192 1.1398459 1.1487500 1.1668734 1.1783958 1.2045064 1.2142531 1.2257838 1.2385747 1.2817736 1.2991174 1.3371661 1.3788729 1.4261900 1.4387481 1.4886082 1.5608048 1.6269347 1.7002407 1.7670420 1.7852533 1.8639029 1.9098677 1.9274239 1.9437223 1.9652578 1.9961413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.60000 3370 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845255 -3.3825383 -3.3824921 -3.3805172 -3.3763954 -3.3759696 -2.0033237 -2.0032639 -2.0032003 -2.0031464 -2.0030595 -2.0030181 -2.0023051 -2.0022808 -2.0021838 -2.0021028 -1.4561570 -0.4217606 -0.3809844 -0.3609173 -0.2396553 -0.1995254 0.2322998 0.2465676 0.3161975 0.3203659 0.3350675 0.3501696 0.3929138 0.4291145 0.4495470 0.4589776 0.4670213 0.4751730 0.5743415 0.5910723 0.6268070 0.6531977 0.7374886 0.8455658 0.8803268 0.8942212 0.9293895 0.9860113 1.0319430 1.0536729 1.1265374 1.1453169 1.1705326 1.1841263 1.1981720 1.2115133 1.2348049 1.2443532 1.2791910 1.2974382 1.3266573 1.3863054 1.4107859 1.4543131 1.4734914 1.5644486 1.6462790 1.7001088 1.7616684 1.8048943 1.8739721 1.9005524 1.9118805 1.9368961 1.9601035 1.9833223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.60000 3371 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847490 -3.3825596 -3.3824707 -3.3802971 -3.3764179 -3.3759483 -2.0033417 -2.0032737 -2.0032040 -2.0031672 -2.0030931 -2.0030217 -2.0023142 -2.0022839 -2.0022088 -2.0021167 -1.4561962 -0.4176017 -0.3821478 -0.3644510 -0.2403802 -0.1987753 0.2343013 0.2499465 0.3114612 0.3195674 0.3344324 0.3529088 0.3895483 0.4293323 0.4487495 0.4618188 0.4704290 0.4768586 0.5709696 0.5836588 0.6255590 0.6490369 0.7418821 0.8426021 0.8839839 0.8950012 0.9433087 0.9899202 1.0352504 1.0534812 1.1183770 1.1404669 1.1688187 1.1915525 1.1930039 1.2085824 1.2427533 1.2475661 1.2771090 1.2924642 1.3141495 1.3885760 1.4068538 1.4603794 1.4708565 1.5708668 1.6698335 1.6969660 1.7560588 1.8158510 1.8728822 1.8870587 1.9070047 1.9162723 1.9565104 1.9912709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.68000 0.60000 3372 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849355 -3.3825774 -3.3824522 -3.3801126 -3.3764365 -3.3759298 -2.0033339 -2.0032711 -2.0031990 -2.0031706 -2.0030938 -2.0030040 -2.0023230 -2.0022768 -2.0022165 -2.0021098 -1.4562304 -0.4131496 -0.3831788 -0.3683680 -0.2410538 -0.1980832 0.2349275 0.2552856 0.3061586 0.3195849 0.3333859 0.3553199 0.3866852 0.4300745 0.4476245 0.4643159 0.4726538 0.4783771 0.5695483 0.5768185 0.6220329 0.6460540 0.7475406 0.8351262 0.8887740 0.8987307 0.9616431 0.9937780 1.0274159 1.0563830 1.1186489 1.1364296 1.1622222 1.1898976 1.1963553 1.2081377 1.2446608 1.2500365 1.2761257 1.2860492 1.3082109 1.3748817 1.4127234 1.4631123 1.4814334 1.5803418 1.6904560 1.6960280 1.7533005 1.8154588 1.8511077 1.8651642 1.9093936 1.9238870 1.9515162 1.9982014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1068.322 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.245 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.70000 0.60000 3373 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850853 -3.3825917 -3.3824380 -3.3799649 -3.3764509 -3.3759156 -2.0033383 -2.0032688 -2.0031955 -2.0031675 -2.0031069 -2.0029993 -2.0023064 -2.0023005 -2.0022089 -2.0021219 -1.4562583 -0.4085662 -0.3840205 -0.3725333 -0.2416368 -0.1974859 0.2350261 0.2614693 0.3006000 0.3202354 0.3319478 0.3572830 0.3843957 0.4313574 0.4460911 0.4663770 0.4738105 0.4796205 0.5696833 0.5716742 0.6161334 0.6446239 0.7545382 0.8242138 0.8956327 0.9057024 0.9761879 1.0026273 1.0119111 1.0607124 1.1200846 1.1350136 1.1535471 1.1894634 1.1959264 1.2095080 1.2375245 1.2540300 1.2754368 1.2847604 1.3064429 1.3606052 1.4088209 1.4771658 1.4918358 1.5928388 1.6826420 1.7216610 1.7511169 1.8022840 1.8281228 1.8487979 1.9071529 1.9407802 1.9534993 1.9956265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.60000 3374 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826020 -3.3824276 -3.3798579 -3.3764612 -3.3759053 -2.0033344 -2.0032666 -2.0031926 -2.0031706 -2.0031088 -2.0030039 -2.0023052 -2.0022946 -2.0022107 -2.0021217 -1.4562791 -0.4041349 -0.3846138 -0.3766956 -0.2420886 -0.1970236 0.2350067 0.2677790 0.2949750 0.3214172 0.3302098 0.3587154 0.3827403 0.4331325 0.4441488 0.4679139 0.4742499 0.4804905 0.5667136 0.5728934 0.6091642 0.6441759 0.7627924 0.8119790 0.9018744 0.9164468 0.9814058 0.9925217 1.0225963 1.0647507 1.1138977 1.1280904 1.1568595 1.1902829 1.1944320 1.2066608 1.2315483 1.2560755 1.2760883 1.2860501 1.3074136 1.3478005 1.4020728 1.4887627 1.5050535 1.6084285 1.6740374 1.7438113 1.7444195 1.7849365 1.8119009 1.8414424 1.9059019 1.9421238 1.9679046 1.9900661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1193.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.74000 0.60000 3375 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852597 -3.3826086 -3.3824218 -3.3797941 -3.3764676 -3.3758991 -2.0033414 -2.0032684 -2.0031974 -2.0031756 -2.0031183 -2.0030316 -2.0023179 -2.0023071 -2.0022149 -2.0021273 -1.4562918 -0.4004702 -0.3848794 -0.3802987 -0.2423749 -0.1967308 0.2349843 0.2735924 0.2896498 0.3229009 0.3283923 0.3595744 0.3817427 0.4351604 0.4420065 0.4688552 0.4743311 0.4809825 0.5642828 0.5759815 0.6029762 0.6440997 0.7717443 0.8002514 0.9055638 0.9303625 0.9731340 0.9834933 1.0457652 1.0678578 1.0972040 1.1211287 1.1692835 1.1904443 1.1931093 1.1983908 1.2294648 1.2564927 1.2786005 1.2850098 1.3111074 1.3374242 1.3969096 1.4937458 1.5175851 1.6262703 1.6643199 1.7294148 1.7584116 1.7793691 1.8011889 1.8387160 1.9051619 1.9436645 1.9631510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.60000 3376 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852820 -3.3826107 -3.3824198 -3.3797727 -3.3764702 -3.3758975 -2.0033463 -2.0032585 -2.0032056 -2.0031815 -2.0031210 -2.0030316 -2.0023182 -2.0022992 -2.0022149 -2.0021340 -1.4562961 -0.3988924 -0.3848465 -0.3819790 -0.2424731 -0.1966305 0.2349765 0.2767858 0.2866305 0.3238431 0.3273403 0.3598602 0.3814060 0.4364074 0.4407173 0.4691767 0.4743170 0.4811397 0.5634649 0.5776573 0.6002396 0.6441001 0.7775207 0.7934967 0.9067715 0.9403479 0.9617850 0.9835715 1.0617179 1.0723662 1.0792457 1.1192507 1.1800976 1.1850304 1.1923255 1.1946909 1.2292461 1.2565397 1.2817617 1.2822509 1.3139411 1.3326337 1.3950213 1.4951986 1.5224236 1.6389037 1.6556913 1.7213961 1.7629258 1.7794237 1.7977817 1.8380197 1.9049551 1.9465588 1.9559671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.14000 0.62000 3377 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846597 -3.3827249 -3.3823086 -3.3803879 -3.3763894 -3.3759737 -2.0033245 -2.0032940 -2.0031870 -2.0031387 -2.0030573 -2.0030114 -2.0023062 -2.0022850 -2.0021514 -2.0021033 -1.4559510 -0.4213412 -0.3783855 -0.3639481 -0.2364786 -0.2034794 0.2246842 0.2548733 0.3088945 0.3224617 0.3347162 0.3560333 0.3926014 0.4288678 0.4487205 0.4592353 0.4668134 0.4684977 0.5677612 0.5873280 0.6288147 0.6478180 0.7638057 0.8564681 0.8703349 0.9128775 0.9328878 0.9788007 1.0125058 1.0585397 1.0900967 1.1312926 1.1681547 1.1758273 1.2046123 1.2160472 1.2296622 1.2680588 1.2870472 1.3014061 1.3337833 1.3786602 1.4255172 1.4482364 1.4658407 1.6063526 1.6865768 1.7304838 1.7692095 1.8139637 1.8460122 1.8746094 1.9021702 1.9376834 1.9841039 1.9968791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.16000 0.62000 3378 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848657 -3.3827445 -3.3822890 -3.3801847 -3.3764091 -3.3759541 -2.0033253 -2.0032851 -2.0031864 -2.0031421 -2.0030737 -2.0029999 -2.0023034 -2.0022713 -2.0021623 -2.0020972 -1.4559662 -0.4171825 -0.3792055 -0.3678099 -0.2381286 -0.2015620 0.2248522 0.2571231 0.3044321 0.3230400 0.3348524 0.3588499 0.3893265 0.4297867 0.4473726 0.4618597 0.4672833 0.4716013 0.5681140 0.5797762 0.6292729 0.6439602 0.7694872 0.8523964 0.8688162 0.9089936 0.9404773 0.9865867 0.9995125 1.0647236 1.1003489 1.1336977 1.1626911 1.1844867 1.2011560 1.2156808 1.2386592 1.2729245 1.2869969 1.2961098 1.3253096 1.3858363 1.4113669 1.4423906 1.4590495 1.6138663 1.7058840 1.7196470 1.7821168 1.8213092 1.8403994 1.8819767 1.8965043 1.9288601 1.9701914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.18000 0.62000 3379 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850349 -3.3827610 -3.3822730 -3.3800192 -3.3764257 -3.3759382 -2.0033370 -2.0032838 -2.0031982 -2.0031611 -2.0030877 -2.0030046 -2.0023149 -2.0022968 -2.0021632 -2.0021038 -1.4559798 -0.4127831 -0.3799342 -0.3719521 -0.2396242 -0.1997872 0.2245961 0.2596271 0.3003728 0.3241497 0.3346078 0.3612110 0.3865762 0.4312226 0.4459246 0.4640951 0.4676087 0.4734987 0.5682747 0.5749719 0.6300222 0.6390530 0.7757988 0.8445330 0.8697372 0.9089179 0.9422235 0.9805043 1.0040264 1.0715771 1.1138075 1.1357616 1.1567297 1.1859978 1.2021285 1.2156612 1.2447560 1.2757387 1.2830544 1.2906186 1.3217211 1.3892769 1.3958924 1.4355249 1.4635318 1.6235411 1.7032962 1.7297347 1.7922330 1.8041717 1.8421606 1.8805524 1.9002383 1.9326091 1.9569000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 827.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.70000 0.20000 0.62000 3380 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851642 -3.3827731 -3.3822610 -3.3798910 -3.3764377 -3.3759257 -2.0033247 -2.0032743 -2.0031904 -2.0031566 -2.0030970 -2.0030123 -2.0023111 -2.0022889 -2.0021630 -2.0021036 -1.4559907 -0.4083520 -0.3805488 -0.3761553 -0.2408410 -0.1983161 0.2242033 0.2619403 0.2969727 0.3257098 0.3339388 0.3630084 0.3844485 0.4331101 0.4443171 0.4658671 0.4678867 0.4742835 0.5660162 0.5750941 0.6304008 0.6341093 0.7828390 0.8348456 0.8724237 0.9114750 0.9413129 0.9631835 1.0233650 1.0784830 1.1194605 1.1408205 1.1530710 1.1844392 1.2048525 1.2169342 1.2453682 1.2732867 1.2772765 1.2935413 1.3227472 1.3799111 1.3838587 1.4418599 1.4673461 1.6355310 1.6951777 1.7433799 1.7766642 1.8013771 1.8389118 1.8847658 1.9092283 1.9344177 1.9545980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.22000 0.62000 3381 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852508 -3.3827823 -3.3822525 -3.3798060 -3.3764462 -3.3759172 -2.0033220 -2.0032788 -2.0031901 -2.0031612 -2.0030987 -2.0030240 -2.0023185 -2.0023025 -2.0021654 -2.0021108 -1.4559984 -0.4042979 -0.3812339 -0.3797995 -0.2416954 -0.1972689 0.2238597 0.2637066 0.2944907 0.3275565 0.3328374 0.3641893 0.3830016 0.4352988 0.4425027 0.4670793 0.4681332 0.4742981 0.5635331 0.5772841 0.6278992 0.6324459 0.7904446 0.8247746 0.8761655 0.9156822 0.9392752 0.9481326 1.0422752 1.0857771 1.1164502 1.1328066 1.1655499 1.1840169 1.2045190 1.2188974 1.2376291 1.2713266 1.2771083 1.2960885 1.3264785 1.3652188 1.3762091 1.4525464 1.4691044 1.6494102 1.6894627 1.7368154 1.7700971 1.8014385 1.8323074 1.8933961 1.9190962 1.9336442 1.9599640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.74000 0.24000 0.62000 3382 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852944 -3.3827865 -3.3822483 -3.3797633 -3.3764502 -3.3759127 -2.0033028 -2.0032762 -2.0031816 -2.0031594 -2.0030981 -2.0030234 -2.0023183 -2.0023100 -2.0021563 -2.0021052 -1.4560024 -0.4015447 -0.3830710 -0.3808585 -0.2421349 -0.1967252 0.2236681 0.2646657 0.2931695 0.3294612 0.3313601 0.3647627 0.3822758 0.4374481 0.4406154 0.4677035 0.4683107 0.4740847 0.5622282 0.5789780 0.6251651 0.6325818 0.7973296 0.8164631 0.8790701 0.9215417 0.9322751 0.9417766 1.0552272 1.0931302 1.1125850 1.1212988 1.1796059 1.1852420 1.2001318 1.2210291 1.2295094 1.2722344 1.2773628 1.2972680 1.3316182 1.3544315 1.3715440 1.4608640 1.4684630 1.6624210 1.6864832 1.7188354 1.7793386 1.7957330 1.8287833 1.8995721 1.9189677 1.9471758 1.9621308 1.9866232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.62000 3383 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825636 -3.3825626 -3.3824706 -3.3824683 -3.3761818 -3.3761810 -2.0033259 -2.0032840 -2.0031949 -2.0031500 -2.0030358 -2.0030299 -2.0022899 -2.0022824 -2.0021683 -2.0020843 -1.4558742 -0.4362757 -0.3745394 -0.3505567 -0.2337931 -0.2058989 0.2129584 0.2527830 0.3281449 0.3319191 0.3343449 0.3356812 0.4236563 0.4255824 0.4395200 0.4405408 0.4544038 0.4632908 0.5900851 0.6216554 0.6222344 0.6764682 0.7313616 0.8144939 0.8640510 0.9207853 0.9414240 0.9786955 0.9946580 1.0803534 1.0943561 1.1291823 1.1493454 1.1873782 1.1905264 1.2163303 1.2238717 1.2610382 1.3002933 1.3016454 1.3167590 1.3451046 1.4274434 1.5430377 1.5699142 1.5868473 1.6113399 1.6507742 1.7016512 1.7179615 1.8228642 1.9279251 1.9344551 1.9723001 1.9966272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.62000 3384 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828699 -3.3825559 -3.3824778 -3.3821635 -3.3762157 -3.3761473 -2.0033278 -2.0032841 -2.0031970 -2.0031599 -2.0030514 -2.0030444 -2.0022925 -2.0022833 -2.0021745 -2.0020857 -1.4558759 -0.4358845 -0.3748271 -0.3508355 -0.2346646 -0.2047023 0.2133227 0.2514677 0.3282998 0.3325668 0.3341186 0.3359120 0.4193664 0.4285948 0.4395198 0.4421904 0.4536395 0.4644727 0.5939653 0.6148126 0.6241388 0.6764254 0.7296530 0.8156718 0.8630800 0.9147932 0.9415953 0.9822311 0.9917332 1.0824373 1.0969341 1.1351064 1.1564117 1.1872696 1.1903450 1.2159212 1.2233951 1.2615833 1.2980889 1.3049883 1.3139358 1.3462728 1.4238462 1.5374539 1.5545900 1.5863871 1.6224864 1.6345287 1.6999933 1.7406251 1.8162929 1.9287298 1.9374623 1.9795099 1.9890325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 961.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.54000 0.62000 3385 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832098 -3.3825866 -3.3824466 -3.3818253 -3.3762489 -3.3761143 -2.0033383 -2.0032822 -2.0032094 -2.0031562 -2.0030526 -2.0030380 -2.0022959 -2.0022811 -2.0021744 -2.0020973 -1.4558815 -0.4348304 -0.3753710 -0.3516694 -0.2354781 -0.2035456 0.2147841 0.2496928 0.3269183 0.3328094 0.3345096 0.3370193 0.4143186 0.4295118 0.4424513 0.4446400 0.4528619 0.4659972 0.5955586 0.6086401 0.6259235 0.6723134 0.7290214 0.8222091 0.8635545 0.9034857 0.9466717 0.9818364 0.9915066 1.0762238 1.1086527 1.1439782 1.1644955 1.1860409 1.1899749 1.2167528 1.2229842 1.2534071 1.2943427 1.3043977 1.3136355 1.3630306 1.4181729 1.5222033 1.5350936 1.5850612 1.6155824 1.6510203 1.7005358 1.7684925 1.8092191 1.9217422 1.9407976 1.9753071 1.9906358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.62000 3386 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835401 -3.3826177 -3.3824154 -3.3814965 -3.3762814 -3.3760819 -2.0033317 -2.0032780 -2.0032071 -2.0031490 -2.0030493 -2.0030328 -2.0022957 -2.0022752 -2.0021746 -2.0020965 -1.4558906 -0.4331305 -0.3761396 -0.3530564 -0.2362030 -0.2024809 0.2173228 0.2476938 0.3249504 0.3315854 0.3353603 0.3390915 0.4093791 0.4288626 0.4466055 0.4476300 0.4526423 0.4677296 0.5921182 0.6060845 0.6266425 0.6662448 0.7292183 0.8322148 0.8657892 0.8924302 0.9512957 0.9746310 1.0000041 1.0677445 1.1242358 1.1506420 1.1697651 1.1827679 1.1937443 1.2184080 1.2224274 1.2399665 1.2899331 1.3018401 1.3209725 1.3835526 1.4107469 1.4944185 1.5275968 1.5782033 1.6055825 1.6809989 1.7042370 1.7916053 1.8056676 1.9162171 1.9407209 1.9644527 1.9884891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.62000 3387 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838556 -3.3826479 -3.3823854 -3.3811832 -3.3763118 -3.3760518 -2.0033317 -2.0032760 -2.0032050 -2.0031470 -2.0030582 -2.0030282 -2.0022937 -2.0022716 -2.0021802 -2.0020986 -1.4559026 -0.4308133 -0.3770848 -0.3549891 -0.2368490 -0.2015158 0.2208155 0.2457565 0.3229759 0.3290373 0.3363161 0.3416613 0.4046967 0.4279118 0.4488914 0.4504986 0.4551407 0.4695729 0.5855138 0.6046906 0.6261626 0.6603682 0.7301838 0.8420038 0.8707306 0.8850320 0.9478403 0.9749140 1.0097425 1.0606536 1.1392794 1.1522702 1.1706517 1.1774378 1.2030791 1.2171242 1.2216038 1.2310377 1.2857337 1.3008603 1.3300815 1.3918323 1.4134621 1.4687173 1.5168470 1.5705219 1.6062149 1.6984330 1.7217145 1.7893162 1.8237584 1.9137407 1.9370442 1.9548316 1.9790523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.60000 0.62000 3388 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841511 -3.3826765 -3.3823575 -3.3808912 -3.3763405 -3.3760237 -2.0033316 -2.0032798 -2.0032070 -2.0031458 -2.0030609 -2.0030208 -2.0023122 -2.0022809 -2.0021819 -2.0021059 -1.4559167 -0.4279190 -0.3781467 -0.3574541 -0.2374432 -0.2006348 0.2249811 0.2442432 0.3210602 0.3257891 0.3368940 0.3444851 0.4003393 0.4271009 0.4487417 0.4534838 0.4599147 0.4714427 0.5787277 0.6008091 0.6253668 0.6555122 0.7320058 0.8470641 0.8782790 0.8849546 0.9387844 0.9808626 1.0197831 1.0562787 1.1464882 1.1502040 1.1672872 1.1783829 1.2061758 1.2119678 1.2225823 1.2344712 1.2821640 1.3002694 1.3378806 1.3830002 1.4312347 1.4474187 1.5026025 1.5659946 1.6155520 1.7023698 1.7497375 1.7828465 1.8415261 1.9131138 1.9300287 1.9479300 1.9681484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 606.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.62000 0.62000 3389 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844200 -3.3827022 -3.3823315 -3.3806238 -3.3763665 -3.3759976 -2.0033241 -2.0032758 -2.0032032 -2.0031466 -2.0030477 -2.0030171 -2.0023042 -2.0022754 -2.0021780 -2.0021053 -1.4559321 -0.4245006 -0.3792594 -0.3604264 -0.2380103 -0.1998180 0.2292021 0.2437603 0.3186984 0.3226701 0.3370055 0.3473629 0.3963662 0.4266025 0.4480280 0.4564980 0.4646184 0.4732718 0.5728639 0.5941432 0.6247647 0.6512302 0.7348567 0.8475090 0.8823281 0.8947832 0.9326835 0.9862329 1.0293351 1.0548764 1.1348170 1.1523288 1.1688362 1.1838282 1.1981823 1.2104452 1.2306919 1.2403644 1.2793062 1.2996812 1.3348399 1.3832595 1.4248660 1.4532768 1.4876376 1.5655231 1.6317835 1.7032962 1.7637594 1.7892734 1.8538604 1.9098107 1.9170530 1.9444371 1.9587344 1.9864144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.62000 3390 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846598 -3.3827256 -3.3823086 -3.3803882 -3.3763899 -3.3759748 -2.0033374 -2.0032738 -2.0032031 -2.0031662 -2.0030662 -2.0030153 -2.0023098 -2.0022877 -2.0021986 -2.0021032 -1.4559478 -0.4206278 -0.3803568 -0.3638662 -0.2385617 -0.1990568 0.2322819 0.2453888 0.3148541 0.3209493 0.3366237 0.3501234 0.3928084 0.4265024 0.4470941 0.4593431 0.4685609 0.4749885 0.5684944 0.5862450 0.6234564 0.6472111 0.7389223 0.8457546 0.8856287 0.9020177 0.9376648 0.9895343 1.0361378 1.0552037 1.1240813 1.1490056 1.1713398 1.1890557 1.1924575 1.2071713 1.2394277 1.2444537 1.2771414 1.2973549 1.3216181 1.3909959 1.4126355 1.4683214 1.4753669 1.5688298 1.6529412 1.7011038 1.7611475 1.8063813 1.8634063 1.8959055 1.9082253 1.9227011 1.9565223 1.9850678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.62000 3391 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827457 -3.3822888 -3.3801846 -3.3764096 -3.3759547 -2.0033414 -2.0032681 -2.0032048 -2.0031606 -2.0030808 -2.0030064 -2.0023086 -2.0022789 -2.0022052 -2.0020976 -1.4559627 -0.4163910 -0.3813758 -0.3677073 -0.2390890 -0.1983571 0.2335108 0.2496413 0.3099419 0.3204362 0.3357666 0.3526308 0.3897304 0.4268705 0.4459185 0.4619317 0.4714303 0.4765554 0.5660365 0.5785580 0.6201655 0.6440139 0.7443452 0.8412989 0.8890148 0.9059788 0.9528916 0.9920804 1.0346101 1.0573946 1.1211652 1.1452011 1.1691744 1.1860191 1.1955545 1.2059979 1.2436082 1.2482139 1.2772545 1.2916319 1.3114756 1.3822768 1.4174290 1.4691945 1.4823574 1.5760068 1.6771851 1.6960122 1.7588546 1.8143277 1.8593742 1.8761405 1.9028209 1.9151200 1.9509174 1.9951252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.62000 3392 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850346 -3.3827618 -3.3822726 -3.3800186 -3.3764268 -3.3759384 -2.0033303 -2.0032821 -2.0031988 -2.0031745 -2.0030914 -2.0029882 -2.0023091 -2.0023013 -2.0022125 -2.0021105 -1.4559760 -0.4119161 -0.3822609 -0.3718455 -0.2395697 -0.1977404 0.2337203 0.2554020 0.3046002 0.3206811 0.3344656 0.3547614 0.3871878 0.4277424 0.4444275 0.4641432 0.4731497 0.4779042 0.5657123 0.5719412 0.6144460 0.6421531 0.7511570 0.8331639 0.8946041 0.9112228 0.9684894 0.9980196 1.0225340 1.0621497 1.1252732 1.1418156 1.1601900 1.1852263 1.1946435 1.2087994 1.2387120 1.2538914 1.2792314 1.2853063 1.3076901 1.3670518 1.4182324 1.4785567 1.4923548 1.5868851 1.6872489 1.7039680 1.7577414 1.8105004 1.8388753 1.8517796 1.9040870 1.9321043 1.9452827 1.9995468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.70000 0.62000 3393 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851637 -3.3827742 -3.3822603 -3.3798916 -3.3764393 -3.3759261 -2.0033429 -2.0032784 -2.0031944 -2.0031694 -2.0031017 -2.0029971 -2.0023091 -2.0023066 -2.0022095 -2.0021208 -1.4559868 -0.4074031 -0.3829646 -0.3760964 -0.2399710 -0.1972374 0.2336608 0.2615507 0.2991702 0.3215264 0.3328115 0.3564200 0.3852428 0.4291008 0.4425960 0.4658922 0.4739586 0.4789442 0.5665582 0.5677187 0.6071814 0.6413190 0.7592096 0.8224444 0.9024136 0.9183002 0.9761225 1.0039973 1.0148836 1.0671525 1.1261159 1.1382182 1.1543741 1.1848145 1.1935005 1.2085523 1.2328674 1.2572231 1.2792387 1.2865278 1.3070444 1.3523670 1.4120612 1.4942467 1.5018477 1.6016027 1.6791229 1.7281278 1.7543488 1.7944374 1.8203788 1.8378598 1.9036591 1.9415009 1.9545698 1.9968663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.72000 0.62000 3394 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852513 -3.3827827 -3.3822523 -3.3798060 -3.3764475 -3.3759179 -2.0033428 -2.0032778 -2.0031985 -2.0031743 -2.0031063 -2.0030075 -2.0023251 -2.0023052 -2.0022127 -2.0021239 -1.4559943 -0.4032452 -0.3834473 -0.3800816 -0.2402605 -0.1968802 0.2335847 0.2672750 0.2940736 0.3227804 0.3309989 0.3575450 0.3839344 0.4307961 0.4405614 0.4671007 0.4742274 0.4796202 0.5632753 0.5708256 0.5998137 0.6409924 0.7679883 0.8111541 0.9091437 0.9284526 0.9776077 0.9862906 1.0367272 1.0711160 1.1126565 1.1324455 1.1632518 1.1836894 1.1937832 1.2015989 1.2310603 1.2581512 1.2800523 1.2890821 1.3096743 1.3390764 1.4055223 1.5014708 1.5157923 1.6197068 1.6701997 1.7405731 1.7492633 1.7823767 1.8059787 1.8326788 1.9034874 1.9410099 1.9628255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.74000 0.62000 3395 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852952 -3.3827874 -3.3822483 -3.3797638 -3.3764526 -3.3759139 -2.0033577 -2.0032904 -2.0031968 -2.0031811 -2.0031104 -2.0030272 -2.0023242 -2.0023169 -2.0022190 -2.0021338 -1.4559983 -0.4003770 -0.3836436 -0.3829134 -0.2404125 -0.1966946 0.2335452 0.2713022 0.2903997 0.3239609 0.3295325 0.3581086 0.3832749 0.4322942 0.4388737 0.4677156 0.4742557 0.4799410 0.5615518 0.5740872 0.5944060 0.6408813 0.7755300 0.8021612 0.9124441 0.9406073 0.9685689 0.9794155 1.0591450 1.0739829 1.0918930 1.1299874 1.1761039 1.1826797 1.1893752 1.1953960 1.2311492 1.2579431 1.2821181 1.2888221 1.3158650 1.3280050 1.4016411 1.5040131 1.5250346 1.6392399 1.6591268 1.7263016 1.7608308 1.7800775 1.7969581 1.8307407 1.9036197 1.9446700 1.9545339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.14000 0.64000 3396 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847485 -3.3825596 -3.3824707 -3.3802973 -3.3764172 -3.3759472 -2.0033242 -2.0032839 -2.0031855 -2.0031394 -2.0030835 -2.0030237 -2.0023070 -2.0022837 -2.0021608 -2.0021074 -1.4561998 -0.4184073 -0.3798701 -0.3645493 -0.2394134 -0.2022971 0.2266101 0.2598192 0.3046101 0.3215725 0.3327894 0.3587293 0.3893873 0.4318668 0.4503138 0.4616966 0.4679382 0.4706015 0.5691562 0.5849984 0.6324606 0.6505423 0.7671294 0.8538400 0.8718837 0.9022789 0.9407074 0.9802130 1.0057314 1.0556450 1.0901612 1.1224116 1.1582184 1.1790640 1.2016675 1.2153148 1.2367010 1.2721708 1.2871119 1.2954481 1.3260922 1.3746786 1.4238775 1.4438046 1.4610305 1.6115701 1.6996700 1.7267628 1.7712254 1.8234886 1.8404590 1.8871001 1.8889431 1.9304797 1.9819680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 680.252 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.16000 0.64000 3397 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849361 -3.3825773 -3.3824527 -3.3801119 -3.3764354 -3.3759294 -2.0033228 -2.0032809 -2.0031857 -2.0031435 -2.0030878 -2.0030170 -2.0023150 -2.0022708 -2.0021694 -2.0021039 -1.4562343 -0.4140282 -0.3807145 -0.3684870 -0.2412286 -0.2003338 0.2265836 0.2624916 0.3001717 0.3223987 0.3327289 0.3615226 0.3863230 0.4330834 0.4491294 0.4642328 0.4684197 0.4731561 0.5703839 0.5782784 0.6328292 0.6466590 0.7727493 0.8478214 0.8708473 0.9002092 0.9470248 0.9868948 0.9934938 1.0617568 1.1023097 1.1256008 1.1520853 1.1839808 1.2002788 1.2160359 1.2440068 1.2757728 1.2840079 1.2883766 1.3209240 1.3820833 1.4104403 1.4305320 1.4649698 1.6195913 1.7044280 1.7298800 1.7849241 1.8153305 1.8382454 1.8805020 1.8867767 1.9355310 1.9672888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.18000 0.64000 3398 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850860 -3.3825918 -3.3824388 -3.3799653 -3.3764501 -3.3759154 -2.0033376 -2.0032793 -2.0031975 -2.0031640 -2.0031034 -2.0030237 -2.0023170 -2.0022943 -2.0021660 -2.0021110 -1.4562624 -0.4095163 -0.3814182 -0.3726506 -0.2427604 -0.1986313 0.2262541 0.2652420 0.2961685 0.3236796 0.3323622 0.3637671 0.3838328 0.4347907 0.4477985 0.4663138 0.4688475 0.4744523 0.5690014 0.5766572 0.6327916 0.6424558 0.7791365 0.8379714 0.8724082 0.9022706 0.9479097 0.9707338 1.0089266 1.0683954 1.1095824 1.1325605 1.1475382 1.1809565 1.2031828 1.2168821 1.2472866 1.2724580 1.2776777 1.2892368 1.3204618 1.3802104 1.3964626 1.4311028 1.4684382 1.6292450 1.6971896 1.7439493 1.7845131 1.8024048 1.8361033 1.8795653 1.8914064 1.9381669 1.9599363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.20000 0.64000 3399 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851937 -3.3826022 -3.3824281 -3.3798584 -3.3764598 -3.3759048 -2.0033086 -2.0032708 -2.0031824 -2.0031583 -2.0031061 -2.0030242 -2.0023157 -2.0022962 -2.0021553 -2.0021112 -1.4562834 -0.4051643 -0.3819397 -0.3767592 -0.2439141 -0.1973207 0.2258745 0.2676749 0.2928672 0.3252765 0.3316545 0.3653675 0.3820172 0.4368621 0.4462748 0.4678641 0.4693160 0.4746911 0.5656895 0.5791400 0.6311629 0.6397014 0.7864278 0.8269164 0.8755300 0.9066830 0.9456543 0.9550799 1.0275911 1.0760353 1.1072617 1.1323963 1.1556418 1.1780065 1.2053957 1.2185089 1.2418285 1.2680297 1.2786529 1.2905414 1.3230094 1.3699671 1.3857593 1.4416418 1.4700491 1.6405846 1.6912477 1.7482630 1.7684787 1.8058257 1.8306365 1.8828983 1.9060961 1.9313370 1.9612226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 969.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.74000 0.22000 0.64000 3400 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852586 -3.3826084 -3.3824217 -3.3797943 -3.3764663 -3.3758981 -2.0032983 -2.0032695 -2.0031778 -2.0031600 -2.0031038 -2.0030230 -2.0023129 -2.0023044 -2.0021573 -2.0021050 -1.4562962 -0.4015943 -0.3822293 -0.3802170 -0.2446289 -0.1964965 0.2255963 0.2694076 0.2906075 0.3269390 0.3306410 0.3662924 0.3809274 0.4390149 0.4446003 0.4688223 0.4697728 0.4743445 0.5634855 0.5817451 0.6284223 0.6389336 0.7945254 0.8161429 0.8787864 0.9128163 0.9358994 0.9490436 1.0432672 1.0842129 1.1034145 1.1206989 1.1714095 1.1782508 1.2028048 1.2205802 1.2316702 1.2694020 1.2789738 1.2908713 1.3270858 1.3594494 1.3788964 1.4529772 1.4690451 1.6523526 1.6875351 1.7295605 1.7766115 1.8005211 1.8291935 1.8869449 1.9245111 1.9261863 1.9605658 1.9948184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.24000 0.64000 3401 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852808 -3.3826108 -3.3824200 -3.3797723 -3.3764685 -3.3758965 -2.0032885 -2.0032760 -2.0031924 -2.0031595 -2.0031064 -2.0030351 -2.0023143 -2.0023012 -2.0021632 -2.0021088 -1.4563005 -0.4000761 -0.3821325 -0.3818933 -0.2448708 -0.1962157 0.2254961 0.2700509 0.2897845 0.3279646 0.3298501 0.3665873 0.3805694 0.4402920 0.4435069 0.4691458 0.4699948 0.4740971 0.5627479 0.5828335 0.6271243 0.6388429 0.8008008 0.8089104 0.8802089 0.9184579 0.9274767 0.9482438 1.0498412 1.0883112 1.1057589 1.1099174 1.1748975 1.1860037 1.1970947 1.2222173 1.2262741 1.2703056 1.2790832 1.2907189 1.3294987 1.3546959 1.3763505 1.4591121 1.4667738 1.6585856 1.6863001 1.7195499 1.7856162 1.7924515 1.8294837 1.8888562 1.9218416 1.9413134 1.9543270 1.9868586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 0.64000 3402 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826272 -3.3824067 -3.3823141 -3.3762155 -3.3761487 -2.0033229 -2.0032912 -2.0032027 -2.0031633 -2.0030489 -2.0030411 -2.0023062 -2.0022891 -2.0021747 -2.0020888 -1.4558941 -0.4361065 -0.3745437 -0.3505865 -0.2329046 -0.2072446 0.2134639 0.2542471 0.3268318 0.3299405 0.3358223 0.3358311 0.4202805 0.4289726 0.4396241 0.4410013 0.4549281 0.4628641 0.5838784 0.6225801 0.6285089 0.6735684 0.7335324 0.8162483 0.8673548 0.9212941 0.9433807 0.9782091 0.9944762 1.0791735 1.0894015 1.1259753 1.1437198 1.1829965 1.1901139 1.2176271 1.2233526 1.2560463 1.2981667 1.3017118 1.3143961 1.3585452 1.4305945 1.5449592 1.5505878 1.6023810 1.6253979 1.6517365 1.7024479 1.7140487 1.8278496 1.9124198 1.9305017 1.9697296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.64000 3403 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827139 -3.3827131 -3.3823212 -3.3823197 -3.3761822 -3.3761812 -2.0033299 -2.0032922 -2.0032020 -2.0031631 -2.0030435 -2.0030414 -2.0022940 -2.0022907 -2.0021694 -2.0020861 -1.4558565 -0.4361737 -0.3745007 -0.3508066 -0.2336327 -0.2059349 0.2129383 0.2526373 0.3283751 0.3315084 0.3336150 0.3367720 0.4232479 0.4248864 0.4400868 0.4410797 0.4539655 0.4635739 0.5876319 0.6187680 0.6274569 0.6740893 0.7309645 0.8169456 0.8649140 0.9166255 0.9432992 0.9817216 0.9941830 1.0827172 1.0947660 1.1272071 1.1486858 1.1843580 1.1908825 1.2186435 1.2235508 1.2578547 1.2978993 1.3039934 1.3140077 1.3527375 1.4269386 1.5438667 1.5695256 1.5882934 1.6099728 1.6504974 1.7009835 1.7194058 1.8206851 1.9186634 1.9321388 1.9768134 1.9994017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.64000 3404 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830565 -3.3827447 -3.3822899 -3.3819781 -3.3762156 -3.3761477 -2.0033333 -2.0032931 -2.0032088 -2.0031592 -2.0030409 -2.0030359 -2.0022930 -2.0022891 -2.0021735 -2.0020931 -1.4558232 -0.4355742 -0.3747227 -0.3515785 -0.2343744 -0.2045842 0.2134868 0.2505277 0.3285777 0.3319956 0.3336896 0.3374344 0.4184352 0.4264155 0.4415642 0.4432551 0.4528216 0.4647356 0.5898072 0.6130476 0.6282960 0.6703669 0.7296016 0.8229277 0.8638714 0.9059393 0.9486219 0.9844920 0.9925082 1.0808814 1.1028205 1.1342196 1.1569190 1.1846284 1.1907747 1.2193999 1.2236811 1.2534416 1.2956765 1.3078599 1.3092690 1.3623982 1.4209867 1.5375217 1.5556699 1.5866416 1.6216917 1.6342115 1.7018121 1.7426375 1.8129841 1.9155042 1.9342126 1.9839941 1.9941330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.64000 3405 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833938 -3.3827770 -3.3822585 -3.3816432 -3.3762483 -3.3761153 -2.0033409 -2.0032936 -2.0032139 -2.0031555 -2.0030510 -2.0030362 -2.0022971 -2.0022865 -2.0021794 -2.0020997 -1.4557944 -0.4343184 -0.3751933 -0.3528958 -0.2350413 -0.2033085 0.2151524 0.2481328 0.3267451 0.3325283 0.3348137 0.3383681 0.4132976 0.4264954 0.4449280 0.4459736 0.4519179 0.4661926 0.5885827 0.6092512 0.6283319 0.6641691 0.7292000 0.8330442 0.8641949 0.8947189 0.9557650 0.9778054 0.9997072 1.0725338 1.1168703 1.1428186 1.1638979 1.1859392 1.1906512 1.2196542 1.2241497 1.2419470 1.2917423 1.3029564 1.3165532 1.3811451 1.4129520 1.5220594 1.5356574 1.5863018 1.6149624 1.6510878 1.7045835 1.7692602 1.8048886 1.9103902 1.9361756 1.9757036 1.9950610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.56000 0.64000 3406 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837178 -3.3828081 -3.3822278 -3.3813216 -3.3762797 -3.3760837 -2.0033333 -2.0032936 -2.0032100 -2.0031481 -2.0030470 -2.0030304 -2.0022965 -2.0022816 -2.0021783 -2.0020986 -1.4557702 -0.4324278 -0.3758770 -0.3547486 -0.2356091 -0.2021565 0.2178920 0.2457081 0.3246387 0.3311731 0.3366560 0.3399173 0.4084347 0.4257515 0.4476391 0.4488336 0.4529298 0.4678410 0.5837273 0.6072935 0.6269127 0.6578857 0.7296241 0.8442112 0.8665069 0.8866856 0.9576048 0.9748684 1.0087279 1.0643077 1.1316594 1.1486183 1.1681752 1.1812350 1.1988936 1.2188216 1.2244459 1.2297196 1.2871718 1.3014107 1.3256914 1.3967109 1.4087106 1.4954179 1.5260590 1.5834260 1.6040922 1.6812523 1.7096124 1.7916651 1.7993992 1.9073733 1.9362792 1.9653957 1.9873299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.58000 0.64000 3407 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840243 -3.3828378 -3.3821989 -3.3810182 -3.3763092 -3.3760541 -2.0033337 -2.0032916 -2.0032095 -2.0031461 -2.0030508 -2.0030233 -2.0023048 -2.0022757 -2.0021783 -2.0021002 -1.4557507 -0.4299357 -0.3767233 -0.3571227 -0.2360921 -0.2011338 0.2215510 0.2435358 0.3226187 0.3286196 0.3380413 0.3421270 0.4039180 0.4248861 0.4476918 0.4514451 0.4572616 0.4695957 0.5773776 0.6039372 0.6248783 0.6528605 0.7309279 0.8499083 0.8748432 0.8840193 0.9497454 0.9808228 1.0177900 1.0589169 1.1445605 1.1484776 1.1721048 1.1745017 1.2071149 1.2124159 1.2202635 1.2320861 1.2831292 1.3009340 1.3354882 1.3874351 1.4279255 1.4704736 1.5147956 1.5767799 1.6065969 1.7009557 1.7248103 1.7876885 1.8166361 1.9074760 1.9328382 1.9566796 1.9748174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.64000 3408 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843071 -3.3828652 -3.3821717 -3.3807390 -3.3763365 -3.3760267 -2.0033356 -2.0032901 -2.0032062 -2.0031466 -2.0030499 -2.0030165 -2.0023122 -2.0022828 -2.0021799 -2.0021033 -1.4557353 -0.4268871 -0.3776720 -0.3599960 -0.2365194 -0.2002242 0.2257768 0.2419988 0.3205563 0.3255405 0.3386662 0.3447653 0.3997828 0.4242028 0.4467610 0.4542994 0.4621131 0.4713708 0.5712033 0.5974155 0.6234808 0.6487548 0.7332995 0.8494453 0.8851986 0.8898476 0.9411465 0.9867015 1.0266964 1.0573495 1.1412023 1.1538892 1.1659585 1.1814153 1.1994226 1.2110064 1.2263147 1.2373809 1.2797076 1.3006925 1.3394363 1.3812678 1.4407075 1.4562429 1.5015965 1.5714086 1.6189607 1.7054175 1.7497172 1.7839552 1.8316558 1.9092438 1.9232802 1.9500236 1.9633896 1.9958884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.62000 0.64000 3409 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845621 -3.3828905 -3.3821471 -3.3804866 -3.3763615 -3.3760019 -2.0033286 -2.0032787 -2.0032037 -2.0031681 -2.0030513 -2.0030080 -2.0023061 -2.0022770 -2.0021903 -2.0021064 -1.4557237 -0.4233408 -0.3786586 -0.3633340 -0.2369176 -0.1994080 0.2297301 0.2418635 0.3177544 0.3229386 0.3386364 0.3474775 0.3960680 0.4238392 0.4456376 0.4570856 0.4664643 0.4730897 0.5661139 0.5890272 0.6219656 0.6449511 0.7369678 0.8477971 0.8881696 0.9042940 0.9378143 0.9897263 1.0348202 1.0585105 1.1307992 1.1538014 1.1681678 1.1890066 1.1905722 1.2080857 1.2354335 1.2420571 1.2772627 1.2999320 1.3296370 1.3880126 1.4268654 1.4705898 1.4884396 1.5703486 1.6372338 1.7047365 1.7617491 1.7931396 1.8428072 1.9072948 1.9094178 1.9335118 1.9570883 1.9831858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.64000 3410 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847855 -3.3829124 -3.3821259 -3.3802672 -3.3763827 -3.3759805 -2.0033529 -2.0032765 -2.0032062 -2.0031627 -2.0030617 -2.0030071 -2.0023164 -2.0022862 -2.0021960 -2.0021032 -1.4557153 -0.4193735 -0.3796201 -0.3670831 -0.2372996 -0.1986753 0.2319810 0.2443805 0.3136375 0.3216461 0.3380388 0.3500383 0.3928057 0.4238775 0.4443508 0.4596731 0.4699183 0.4746755 0.5626901 0.5805309 0.6188148 0.6416918 0.7421009 0.8454563 0.8907812 0.9130233 0.9456932 0.9911757 1.0385043 1.0605706 1.1242691 1.1507974 1.1716153 1.1821225 1.1951688 1.2053977 1.2413654 1.2462039 1.2766587 1.2970461 1.3162799 1.3900027 1.4218272 1.4789269 1.4854531 1.5740516 1.6594314 1.7004094 1.7625696 1.8068761 1.8520353 1.8883346 1.9009939 1.9154035 1.9506098 1.9907982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.64000 3411 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849742 -3.3829300 -3.3821082 -3.3800819 -3.3764007 -3.3759624 -2.0033408 -2.0032710 -2.0032003 -2.0031677 -2.0030610 -2.0029876 -2.0023172 -2.0022878 -2.0022000 -2.0020934 -1.4557096 -0.4150871 -0.3805001 -0.3711590 -0.2376603 -0.1980303 0.2324844 0.2493246 0.3087312 0.3213728 0.3369319 0.3523032 0.3900512 0.4243738 0.4428423 0.4619758 0.4722693 0.4760803 0.5612866 0.5730110 0.6132810 0.6395089 0.7487193 0.8405567 0.8944522 0.9182759 0.9599651 0.9947681 1.0318224 1.0648803 1.1261989 1.1481210 1.1675765 1.1780472 1.1953894 1.2077345 1.2386201 1.2533714 1.2791165 1.2901273 1.3094193 1.3772494 1.4259847 1.4802236 1.4970456 1.5824559 1.6821500 1.6953731 1.7626026 1.8112602 1.8466652 1.8623043 1.8966598 1.9191977 1.9445679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.68000 0.64000 3412 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851233 -3.3829446 -3.3820939 -3.3799351 -3.3764154 -3.3759480 -2.0033449 -2.0032660 -2.0031952 -2.0031654 -2.0030866 -2.0029864 -2.0023119 -2.0023046 -2.0022062 -2.0021038 -1.4557058 -0.4106311 -0.3812577 -0.3754193 -0.2379816 -0.1974897 0.2323843 0.2551729 0.3035797 0.3218090 0.3354077 0.3541618 0.3878576 0.4253329 0.4410701 0.4638805 0.4735681 0.4772436 0.5617452 0.5673030 0.6058969 0.6383035 0.7566432 0.8323291 0.9010799 0.9238336 0.9696361 1.0056901 1.0177571 1.0704970 1.1320224 1.1456053 1.1574311 1.1761115 1.1948567 1.2095197 1.2332079 1.2585081 1.2830116 1.2851566 1.3074932 1.3616711 1.4224987 1.4944345 1.5053550 1.5954221 1.6830837 1.7110912 1.7615068 1.8037687 1.8293740 1.8392540 1.8995984 1.9338716 1.9431772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.64000 3413 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852318 -3.3829556 -3.3820839 -3.3798289 -3.3764265 -3.3759377 -2.0033441 -2.0032911 -2.0031997 -2.0031740 -2.0030943 -2.0029922 -2.0023284 -2.0023012 -2.0022105 -2.0021186 -1.4557035 -0.4062665 -0.3819249 -0.3795408 -0.2382375 -0.1970781 0.2322120 0.2608537 0.2986468 0.3227528 0.3336431 0.3555330 0.3862666 0.4266672 0.4391101 0.4653061 0.4741243 0.4780795 0.5610378 0.5664732 0.5977978 0.6376697 0.7654049 0.8221966 0.9094389 0.9307073 0.9726898 0.9976632 1.0280989 1.0752964 1.1263097 1.1421308 1.1582518 1.1732376 1.1956102 1.2049020 1.2311870 1.2606002 1.2815616 1.2907104 1.3078348 1.3466457 1.4154495 1.5099437 1.5127749 1.6125591 1.6751483 1.7327129 1.7543464 1.7883435 1.8143401 1.8282986 1.9004667 1.9362643 1.9564980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.72000 0.64000 3414 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852975 -3.3829618 -3.3820778 -3.3797643 -3.3764327 -3.3759313 -2.0033451 -2.0032913 -2.0031937 -2.0031732 -2.0030972 -2.0030020 -2.0023272 -2.0023059 -2.0022116 -2.0021227 -1.4557023 -0.4025816 -0.3836061 -0.3818082 -0.2384031 -0.1968195 0.2321001 0.2653480 0.2946857 0.3238772 0.3320053 0.3563709 0.3853060 0.4280771 0.4372946 0.4661929 0.4742835 0.4785795 0.5588172 0.5702000 0.5903329 0.6373550 0.7737568 0.8125833 0.9158936 0.9401862 0.9730068 0.9806143 1.0511817 1.0783509 1.1070106 1.1406115 1.1695283 1.1711206 1.1946527 1.1971217 1.2323180 1.2603279 1.2827593 1.2944285 1.3122988 1.3332801 1.4097657 1.5136226 1.5251995 1.6330016 1.6661693 1.7333817 1.7548345 1.7810217 1.8018587 1.8249168 1.9009747 1.9393003 1.9562838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.578 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.74000 0.64000 3415 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853201 -3.3829643 -3.3820755 -3.3797442 -3.3764354 -3.3759296 -2.0033741 -2.0032941 -2.0031965 -2.0031889 -2.0030981 -2.0030110 -2.0023409 -2.0023161 -2.0022175 -2.0021318 -1.4557019 -0.4009526 -0.3850828 -0.3820505 -0.2384606 -0.1967313 0.2320615 0.2671779 0.2930457 0.3244567 0.3312469 0.3566529 0.3849775 0.4287743 0.4364525 0.4664863 0.4742914 0.4787403 0.5579818 0.5728453 0.5865097 0.6372544 0.7779148 0.8079350 0.9180816 0.9477423 0.9688693 0.9745678 1.0677796 1.0782853 1.0923588 1.1399772 1.1700431 1.1815432 1.1830410 1.1973251 1.2329550 1.2598419 1.2835783 1.2949064 1.3195426 1.3233141 1.4075910 1.5146579 1.5298313 1.6517357 1.6531174 1.7247914 1.7626413 1.7781139 1.7967220 1.8237187 1.9011807 1.9458577 1.9478505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 827.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.68000 0.14000 0.66000 3416 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3826328 -3.3823940 -3.3802151 -3.3764443 -3.3759217 -2.0033280 -2.0032797 -2.0031897 -2.0031423 -2.0030970 -2.0030302 -2.0023072 -2.0022815 -2.0021641 -2.0021146 -1.4564689 -0.4151889 -0.3814122 -0.3651908 -0.2427303 -0.2009160 0.2285679 0.2648397 0.3006332 0.3208047 0.3307457 0.3615054 0.3861963 0.4349651 0.4520404 0.4642935 0.4689533 0.4726902 0.5710235 0.5825630 0.6362502 0.6531960 0.7704107 0.8510605 0.8740704 0.8923696 0.9480357 0.9833301 0.9974607 1.0533848 1.0913001 1.1144697 1.1468046 1.1807896 1.1989145 1.2124119 1.2439192 1.2748265 1.2847082 1.2876536 1.3195920 1.3714503 1.4251331 1.4308418 1.4697803 1.6173806 1.7029549 1.7319422 1.7734939 1.8244438 1.8349206 1.8719027 1.8855783 1.9376054 1.9791065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.16000 0.66000 3417 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849967 -3.3826164 -3.3824097 -3.3800480 -3.3764606 -3.3759056 -2.0033129 -2.0032758 -2.0031838 -2.0031467 -2.0030935 -2.0030191 -2.0023115 -2.0022696 -2.0021704 -2.0021067 -1.4565182 -0.4106543 -0.3822412 -0.3691779 -0.2446067 -0.1989952 0.2283453 0.2678180 0.2963097 0.3217905 0.3305921 0.3642247 0.3833817 0.4364648 0.4509844 0.4666766 0.4695248 0.4746372 0.5717394 0.5780786 0.6358485 0.6498354 0.7759645 0.8425226 0.8737578 0.8932314 0.9530460 0.9786420 0.9969999 1.0592423 1.0995793 1.1218480 1.1417458 1.1804054 1.2005519 1.2143034 1.2489841 1.2721791 1.2774573 1.2871496 1.3180292 1.3756964 1.4135202 1.4226083 1.4728928 1.6252367 1.6986477 1.7437127 1.7847704 1.8074254 1.8339144 1.8711863 1.8788211 1.9418440 1.9684289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.18000 0.66000 3418 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851256 -3.3826043 -3.3824221 -3.3799209 -3.3764727 -3.3758933 -2.0033027 -2.0032672 -2.0031843 -2.0031554 -2.0031106 -2.0030358 -2.0023058 -2.0022832 -2.0021545 -2.0021091 -1.4565564 -0.4061320 -0.3828779 -0.3733067 -0.2460918 -0.1974314 0.2279386 0.2707948 0.2923728 0.3231032 0.3302223 0.3662921 0.3812033 0.4383836 0.4497444 0.4685469 0.4701448 0.4753276 0.5681195 0.5802737 0.6340888 0.6471920 0.7824436 0.8311573 0.8757740 0.8976694 0.9521222 0.9626231 1.0136744 1.0664605 1.0982344 1.1283553 1.1456871 1.1748811 1.2041296 1.2160405 1.2460384 1.2650701 1.2789019 1.2870435 1.3194387 1.3695739 1.4016435 1.4301638 1.4740632 1.6341330 1.6926578 1.7552896 1.7704594 1.8087088 1.8263560 1.8764940 1.8838811 1.9365342 1.9650696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.20000 0.66000 3419 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852127 -3.3825957 -3.3824305 -3.3798361 -3.3764813 -3.3758848 -2.0032950 -2.0032663 -2.0031794 -2.0031612 -2.0031120 -2.0030268 -2.0023117 -2.0023026 -2.0021578 -2.0021079 -1.4565826 -0.4020499 -0.3832647 -0.3771811 -0.2471164 -0.1963294 0.2275655 0.2734384 0.2890824 0.3245168 0.3296382 0.3676253 0.3797531 0.4404972 0.4483282 0.4698359 0.4708671 0.4750436 0.5648890 0.5838095 0.6310040 0.6460592 0.7899956 0.8195325 0.8786526 0.9041190 0.9414324 0.9563050 1.0301352 1.0750119 1.0931757 1.1211338 1.1619740 1.1712908 1.2043704 1.2179692 1.2345325 1.2666356 1.2797324 1.2859536 1.3226256 1.3600492 1.3928622 1.4429512 1.4726454 1.6437485 1.6884374 1.7416971 1.7719844 1.8062903 1.8265318 1.8768275 1.9022909 1.9284576 1.9630815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.22000 0.66000 3420 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852561 -3.3825916 -3.3824343 -3.3797923 -3.3764856 -3.3758805 -2.0032827 -2.0032633 -2.0031746 -2.0031605 -2.0031115 -2.0030312 -2.0023021 -2.0022963 -2.0021546 -2.0021066 -1.4565959 -0.3993311 -0.3833436 -0.3799155 -0.2476384 -0.1957606 0.2273525 0.2752034 0.2869862 0.3256080 0.3290326 0.3682459 0.3790589 0.4422512 0.4470172 0.4704995 0.4715581 0.4744040 0.5632514 0.5862473 0.6285230 0.6458025 0.7986929 0.8086118 0.8807381 0.9118203 0.9287758 0.9552471 1.0412248 1.0795600 1.0953626 1.1083993 1.1679001 1.1811705 1.1985862 1.2198438 1.2257547 1.2689355 1.2805020 1.2844855 1.3259226 1.3533979 1.3880918 1.4537803 1.4689071 1.6515292 1.6866523 1.7256948 1.7832127 1.7952741 1.8308440 1.8779117 1.9164265 1.9269960 1.9571638 1.9933352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1049.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.46000 0.66000 3421 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828769 -3.3827839 -3.3822494 -3.3821576 -3.3762497 -3.3761156 -2.0033326 -2.0033078 -2.0032023 -2.0031589 -2.0030662 -2.0030372 -2.0023030 -2.0022814 -2.0021734 -2.0021036 -1.4559532 -0.4354883 -0.3748493 -0.3506730 -0.2321439 -0.2087518 0.2148114 0.2561838 0.3250704 0.3271783 0.3354539 0.3379684 0.4158611 0.4334779 0.4392998 0.4428172 0.4555861 0.4629072 0.5780453 0.6235370 0.6345705 0.6699868 0.7368216 0.8184727 0.8724026 0.9207821 0.9453529 0.9776668 0.9920601 1.0789045 1.0820308 1.1194820 1.1445873 1.1779361 1.1883238 1.2149253 1.2229183 1.2542188 1.2966391 1.3014741 1.3124843 1.3737477 1.4346289 1.5180646 1.5605963 1.6037674 1.6363214 1.6574075 1.7026144 1.7282996 1.8343198 1.8962911 1.9239601 1.9681391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.66000 3422 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828705 -3.3825569 -3.3824769 -3.3821650 -3.3762155 -3.3761488 -2.0033153 -2.0032994 -2.0031952 -2.0031668 -2.0030524 -2.0030415 -2.0022988 -2.0022855 -2.0021742 -2.0020871 -1.4558765 -0.4360130 -0.3744822 -0.3508364 -0.2325945 -0.2074732 0.2134310 0.2542903 0.3269639 0.3295472 0.3343275 0.3376329 0.4199438 0.4281516 0.4404997 0.4413261 0.4545250 0.4630671 0.5815408 0.6212049 0.6322319 0.6709734 0.7334298 0.8186566 0.8686488 0.9177726 0.9449041 0.9810701 0.9942971 1.0811347 1.0903426 1.1221169 1.1433492 1.1800853 1.1903133 1.2186838 1.2232813 1.2545823 1.2970779 1.3029704 1.3134504 1.3644639 1.4306619 1.5425583 1.5556534 1.6012972 1.6261134 1.6531590 1.7022593 1.7134432 1.8260216 1.9038705 1.9284672 1.9731700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.66000 3423 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829018 -3.3829013 -3.3821336 -3.3821329 -3.3761821 -3.3761811 -2.0033197 -2.0032961 -2.0032045 -2.0031608 -2.0030335 -2.0030283 -2.0022960 -2.0022886 -2.0021674 -2.0020926 -1.4558038 -0.4358712 -0.3743761 -0.3515487 -0.2332121 -0.2059863 0.2130549 0.2518533 0.3290011 0.3309888 0.3325179 0.3384888 0.4221453 0.4231324 0.4415776 0.4424970 0.4531152 0.4637924 0.5839986 0.6165805 0.6317401 0.6677995 0.7312943 0.8237490 0.8663506 0.9081619 0.9499185 0.9845786 0.9939578 1.0853360 1.0963485 1.1255400 1.1492226 1.1806751 1.1918334 1.2214193 1.2236878 1.2521998 1.2962335 1.3060239 1.3115771 1.3660397 1.4246552 1.5446469 1.5704447 1.5904157 1.6082747 1.6508015 1.7016325 1.7220898 1.8177163 1.9043603 1.9300607 1.9851730 1.9996933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.66000 3424 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832431 -3.3829343 -3.3821019 -3.3817934 -3.3762150 -3.3761479 -2.0033334 -2.0032947 -2.0032085 -2.0031551 -2.0030386 -2.0030339 -2.0022925 -2.0022875 -2.0021771 -2.0020951 -1.4557361 -0.4350678 -0.3745306 -0.3527991 -0.2338251 -0.2044966 0.2137858 0.2490741 0.3284836 0.3319762 0.3331936 0.3392457 0.4170963 0.4237868 0.4438368 0.4448941 0.4517156 0.4649093 0.5840373 0.6125319 0.6310592 0.6616924 0.7302728 0.8332190 0.8652454 0.8971113 0.9580336 0.9795376 1.0003710 1.0794773 1.1082710 1.1332971 1.1563444 1.1838896 1.1910462 1.2215542 1.2252556 1.2439035 1.2936745 1.3041342 1.3143561 1.3798607 1.4162007 1.5383483 1.5560122 1.5882887 1.6212416 1.6344966 1.7051823 1.7437853 1.8092631 1.9014761 1.9318070 1.9847088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1225.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.54000 0.66000 3425 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835753 -3.3829668 -3.3820708 -3.3814643 -3.3762468 -3.3761159 -2.0033416 -2.0032955 -2.0032118 -2.0031477 -2.0030478 -2.0030334 -2.0022967 -2.0022858 -2.0021761 -2.0020988 -1.4556742 -0.4336176 -0.3749248 -0.3545747 -0.2343511 -0.2031172 0.2156458 0.2461937 0.3263027 0.3323722 0.3350992 0.3401603 0.4120580 0.4234800 0.4464949 0.4476924 0.4513853 0.4662952 0.5808418 0.6100600 0.6288809 0.6550575 0.7301743 0.8451659 0.8648465 0.8889282 0.9643581 0.9743322 1.0090271 1.0704532 1.1226043 1.1412425 1.1609791 1.1856318 1.1945994 1.2201310 1.2278386 1.2310777 1.2892889 1.3017964 1.3224480 1.3989732 1.4067124 1.5230256 1.5362439 1.5889333 1.6150530 1.6517214 1.7095400 1.7679908 1.8008848 1.8990039 1.9334153 1.9758738 1.9962171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.66000 3426 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838912 -3.3829974 -3.3820410 -3.3811508 -3.3762774 -3.3760850 -2.0033330 -2.0032943 -2.0032088 -2.0031426 -2.0030352 -2.0030244 -2.0022913 -2.0022736 -2.0021696 -2.0020973 -1.4556187 -0.4315466 -0.3755200 -0.3568597 -0.2347720 -0.2018933 0.2185694 0.2434604 0.3241744 0.3308454 0.3375958 0.3413415 0.4073927 0.4227033 0.4469245 0.4499141 0.4547855 0.4678654 0.5754054 0.6070804 0.6255030 0.6498162 0.7309840 0.8528869 0.8692769 0.8863472 0.9582112 0.9809041 1.0172928 1.0635268 1.1360542 1.1450953 1.1666132 1.1786668 1.2050357 1.2161600 1.2202340 1.2316501 1.2847453 1.3012900 1.3325170 1.3917096 1.4238861 1.4975024 1.5258090 1.5897399 1.6031683 1.6821686 1.7148372 1.7898927 1.7933545 1.8988307 1.9333616 1.9664085 1.9844575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.66000 3427 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841867 -3.3830273 -3.3820129 -3.3808606 -3.3763064 -3.3760564 -2.0033378 -2.0032949 -2.0032090 -2.0031672 -2.0030446 -2.0030127 -2.0023155 -2.0022861 -2.0021898 -2.0021055 -1.4555698 -0.4288929 -0.3762643 -0.3596338 -0.2351067 -0.2008278 0.2223668 0.2411400 0.3221405 0.3283333 0.3394829 0.3429614 0.4031129 0.4219141 0.4457778 0.4524945 0.4595814 0.4695318 0.5693464 0.6008399 0.6229603 0.6458576 0.7328691 0.8515422 0.8828356 0.8890761 0.9495451 0.9881779 1.0249494 1.0609500 1.1420266 1.1488971 1.1670225 1.1759900 1.2026373 1.2132092 1.2221305 1.2360785 1.2807409 1.3011306 1.3406658 1.3811423 1.4445739 1.4746705 1.5146207 1.5826045 1.6083899 1.7032375 1.7272827 1.7871951 1.8077760 1.9011476 1.9291604 1.9570303 1.9716296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.66000 3428 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844564 -3.3830535 -3.3819875 -3.3805941 -3.3763323 -3.3760302 -2.0033393 -2.0032931 -2.0032074 -2.0031688 -2.0030437 -2.0030069 -2.0023148 -2.0022826 -2.0021893 -2.0021037 -1.4555276 -0.4257066 -0.3770976 -0.3628658 -0.2353863 -0.1999023 0.2265871 0.2396572 0.3199210 0.3255167 0.3402268 0.3452143 0.3992636 0.4213426 0.4444145 0.4551208 0.4641885 0.4712113 0.5638278 0.5920061 0.6210791 0.6423016 0.7360984 0.8493099 0.8901359 0.9021565 0.9429803 0.9915232 1.0328735 1.0623860 1.1362313 1.1543956 1.1612169 1.1848138 1.1938465 1.2104404 1.2310299 1.2406303 1.2779209 1.3011421 1.3364476 1.3832468 1.4453762 1.4732610 1.5025452 1.5765986 1.6231792 1.7072746 1.7490871 1.7867637 1.8207451 1.9038523 1.9185596 1.9433516 1.9619260 1.9872384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.62000 0.66000 3429 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846968 -3.3830769 -3.3819649 -3.3803578 -3.3763554 -3.3760074 -2.0033547 -2.0032956 -2.0032090 -2.0031729 -2.0030499 -2.0030064 -2.0023148 -2.0022932 -2.0021931 -2.0021055 -1.4554922 -0.4220526 -0.3779581 -0.3665113 -0.2356387 -0.1990975 0.2300437 0.2400574 0.3168339 0.3233745 0.3400589 0.3476831 0.3958564 0.4211030 0.4429608 0.4576372 0.4681078 0.4728040 0.5596094 0.5826925 0.6180130 0.6390765 0.7408860 0.8478980 0.8931939 0.9169421 0.9425752 0.9920131 1.0394582 1.0651554 1.1287568 1.1500563 1.1672362 1.1852486 1.1927870 1.2068735 1.2380556 1.2448607 1.2765682 1.3002152 1.3225979 1.3921443 1.4328998 1.4880946 1.4924119 1.5756376 1.6427181 1.7044172 1.7613276 1.7962126 1.8320056 1.8985834 1.9062198 1.9218784 1.9504874 1.9883017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.64000 0.66000 3430 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849037 -3.3830967 -3.3819456 -3.3801546 -3.3763745 -3.3759874 -2.0033431 -2.0032902 -2.0032028 -2.0031633 -2.0030591 -2.0029922 -2.0023265 -2.0022832 -2.0022013 -2.0020942 -1.4554632 -0.4180157 -0.3787888 -0.3705016 -0.2358778 -0.1984012 0.2312909 0.2435430 0.3126618 0.3224003 0.3392369 0.3500152 0.3929328 0.4212630 0.4413767 0.4599386 0.4710636 0.4742395 0.5571897 0.5742174 0.6126911 0.6366659 0.7472790 0.8457263 0.8957417 0.9254597 0.9517881 0.9934731 1.0386842 1.0688057 1.1269899 1.1474645 1.1709014 1.1768498 1.1957965 1.2067886 1.2376191 1.2522470 1.2778693 1.2958144 1.3118210 1.3881003 1.4324180 1.4857688 1.5032639 1.5803026 1.6647720 1.6988606 1.7650569 1.8054323 1.8417313 1.8766668 1.8925761 1.9148869 1.9426170 1.9985304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.66000 3431 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850723 -3.3831136 -3.3819295 -3.3799888 -3.3763915 -3.3759708 -2.0033334 -2.0032909 -2.0032008 -2.0031653 -2.0030600 -2.0029837 -2.0023150 -2.0023054 -2.0021969 -2.0020976 -1.4554405 -0.4137127 -0.3795524 -0.3747194 -0.2361017 -0.1978149 0.2312185 0.2488649 0.3079380 0.3223278 0.3379087 0.3520309 0.3905309 0.4218511 0.4396108 0.4619308 0.4729510 0.4754537 0.5566792 0.5674265 0.6053535 0.6351226 0.7550925 0.8407077 0.9003048 0.9307596 0.9622800 1.0010292 1.0280062 1.0744281 1.1323148 1.1460247 1.1646415 1.1719336 1.1953752 1.2096300 1.2329454 1.2593529 1.2822508 1.2882330 1.3084049 1.3739118 1.4324901 1.4930176 1.5131940 1.5905472 1.6815597 1.6984752 1.7661019 1.8060986 1.8359066 1.8491259 1.8922422 1.9212793 1.9385760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.68000 0.66000 3432 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852019 -3.3831263 -3.3819175 -3.3798619 -3.3764039 -3.3759584 -2.0033503 -2.0032799 -2.0032017 -2.0031680 -2.0030819 -2.0029901 -2.0023171 -2.0023070 -2.0022059 -2.0021043 -1.4554238 -0.4093285 -0.3804046 -0.3787921 -0.2362963 -0.1973511 0.2309110 0.2544389 0.3032180 0.3228817 0.3362531 0.3536204 0.3886954 0.4228292 0.4376898 0.4635220 0.4739251 0.4764077 0.5569055 0.5638359 0.5969303 0.6341580 0.7638925 0.8326888 0.9078380 0.9360715 0.9670231 1.0074241 1.0221208 1.0799840 1.1357523 1.1455465 1.1564582 1.1672928 1.1962535 1.2074017 1.2301836 1.2632081 1.2835208 1.2894596 1.3079313 1.3582271 1.4263525 1.5087836 1.5197656 1.6059131 1.6783133 1.7169938 1.7631362 1.7958559 1.8226241 1.8286720 1.8959534 1.9286636 1.9455158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.70000 0.66000 3433 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852892 -3.3831348 -3.3819092 -3.3797765 -3.3764125 -3.3759500 -2.0033478 -2.0032943 -2.0031948 -2.0031725 -2.0030860 -2.0029887 -2.0023318 -2.0023017 -2.0022090 -2.0021170 -1.4554128 -0.4052298 -0.3833783 -0.3802929 -0.2364415 -0.1970274 0.2306723 0.2592381 0.2991303 0.3237874 0.3345648 0.3547158 0.3874604 0.4240174 0.4358236 0.4646303 0.4743098 0.4770540 0.5553630 0.5657952 0.5883745 0.6335701 0.7727582 0.8235634 0.9161351 0.9426368 0.9684206 0.9914627 1.0424924 1.0838073 1.1212008 1.1474927 1.1603639 1.1644321 1.1977945 1.1990869 1.2318561 1.2634418 1.2833705 1.2969958 1.3091477 1.3436558 1.4193737 1.5232147 1.5241308 1.6254220 1.6713520 1.7329151 1.7538951 1.7846376 1.8094767 1.8206660 1.8974901 1.9320176 1.9548559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.66000 3434 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831390 -3.3819049 -3.3797339 -3.3764171 -3.3759460 -2.0033660 -2.0032924 -2.0031940 -2.0031826 -2.0030876 -2.0029801 -2.0023441 -2.0023066 -2.0022121 -2.0021249 -1.4554074 -0.4023376 -0.3861809 -0.3805750 -0.2365195 -0.1968607 0.2305532 0.2621619 0.2966014 0.3245622 0.3333816 0.3552744 0.3868353 0.4249501 0.4345281 0.4652016 0.4744016 0.4773781 0.5539389 0.5705329 0.5809321 0.6332848 0.7793777 0.8165871 0.9213556 0.9509248 0.9691889 0.9762104 1.0648154 1.0834092 1.1031157 1.1494837 1.1569522 1.1752902 1.1876107 1.1990775 1.2337324 1.2623457 1.2847096 1.3008804 1.3138909 1.3321106 1.4150459 1.5255179 1.5321777 1.6454102 1.6627639 1.7261154 1.7604505 1.7779633 1.8001331 1.8181268 1.8981083 1.9377877 1.9512865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 831.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.14000 0.68000 3435 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848987 -3.3827948 -3.3822288 -3.3801419 -3.3764701 -3.3758974 -2.0033150 -2.0032699 -2.0031910 -2.0031517 -2.0031015 -2.0030377 -2.0023181 -2.0022665 -2.0021606 -2.0021094 -1.4567540 -0.4117296 -0.3829746 -0.3658562 -0.2463605 -0.1993856 0.2304271 0.2695540 0.2974629 0.3200877 0.3286965 0.3642915 0.3830750 0.4381185 0.4538297 0.4669464 0.4699634 0.4746961 0.5730728 0.5804428 0.6396803 0.6561252 0.7731781 0.8479411 0.8764438 0.8850289 0.9543814 0.9847775 0.9913482 1.0517531 1.0896422 1.1100087 1.1353086 1.1797696 1.1973641 1.2079919 1.2502494 1.2719527 1.2767278 1.2864727 1.3151948 1.3678123 1.4173805 1.4319134 1.4803694 1.6229388 1.6989358 1.7435385 1.7744967 1.8175196 1.8322201 1.8543149 1.8783697 1.9434206 1.9791652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.16000 0.68000 3436 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850477 -3.3827802 -3.3822425 -3.3799939 -3.3764843 -3.3758832 -2.0032852 -2.0032650 -2.0031819 -2.0031443 -2.0031111 -2.0030302 -2.0023021 -2.0022783 -2.0021537 -2.0021105 -1.4568135 -0.4071225 -0.3837471 -0.3698550 -0.2482066 -0.1975823 0.2300031 0.2726690 0.2933954 0.3211044 0.3285723 0.3668702 0.3805544 0.4398541 0.4528543 0.4691237 0.4706867 0.4760466 0.5709169 0.5805223 0.6377187 0.6539478 0.7786044 0.8371267 0.8769104 0.8891008 0.9573475 0.9703090 1.0019738 1.0579116 1.0896321 1.1201955 1.1361696 1.1748322 1.2010607 1.2109055 1.2499891 1.2627864 1.2778693 1.2857024 1.3159433 1.3673851 1.4193550 1.4194849 1.4810929 1.6299287 1.6937263 1.7556986 1.7754194 1.8080733 1.8248776 1.8614135 1.8735024 1.9400331 1.9721503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.18000 0.68000 3437 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851554 -3.3827702 -3.3822527 -3.3798877 -3.3764952 -3.3758728 -2.0032961 -2.0032651 -2.0031952 -2.0031598 -2.0031203 -2.0030379 -2.0023100 -2.0022965 -2.0021635 -2.0021205 -1.4568571 -0.4027311 -0.3842714 -0.3738632 -0.2495733 -0.1962114 0.2295186 0.2758128 0.2895713 0.3222546 0.3283531 0.3686709 0.3787541 0.4418759 0.4516937 0.4707364 0.4715396 0.4761709 0.5666989 0.5847829 0.6341659 0.6528736 0.7850028 0.8252224 0.8789990 0.8957970 0.9481340 0.9629089 1.0173168 1.0661925 1.0838302 1.1188277 1.1511552 1.1677530 1.2038219 1.2130673 1.2373935 1.2644464 1.2781988 1.2842362 1.3183463 1.3596062 1.4092415 1.4315774 1.4791082 1.6372317 1.6894630 1.7538670 1.7671611 1.8112781 1.8193978 1.8703190 1.8791286 1.9311443 1.9686914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.20000 0.68000 3438 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852208 -3.3827638 -3.3822589 -3.3798232 -3.3765018 -3.3758663 -2.0032783 -2.0032634 -2.0031912 -2.0031617 -2.0031181 -2.0030406 -2.0023049 -2.0022968 -2.0021613 -2.0021143 -1.4568837 -0.3991939 -0.3844862 -0.3772802 -0.2504109 -0.1953551 0.2291622 0.2788727 0.2860859 0.3232321 0.3280828 0.3696444 0.3777508 0.4438078 0.4504658 0.4717355 0.4725985 0.4754102 0.5640000 0.5886822 0.6304421 0.6526305 0.7922014 0.8143303 0.8810632 0.9041655 0.9336011 0.9618913 1.0305265 1.0711143 1.0831957 1.1096240 1.1618032 1.1715847 1.2015042 1.2147090 1.2260167 1.2678505 1.2780630 1.2825488 1.3215025 1.3521342 1.4024849 1.4452551 1.4745659 1.6442034 1.6872565 1.7344527 1.7774835 1.7992141 1.8292175 1.8697923 1.8970273 1.9218928 1.9650348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.22000 0.68000 3439 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827611 -3.3822609 -3.3798015 -3.3765039 -3.3758645 -2.0032780 -2.0032651 -2.0031907 -2.0031625 -2.0031176 -2.0030355 -2.0022994 -2.0022949 -2.0021675 -2.0021156 -1.4568927 -0.3977217 -0.3844755 -0.3787963 -0.2506929 -0.1950641 0.2290330 0.2810119 0.2838003 0.3236352 0.3279445 0.3699293 0.3774515 0.4447550 0.4497903 0.4720727 0.4734549 0.4745933 0.5630986 0.5903123 0.6287982 0.6526267 0.7973778 0.8078748 0.8819042 0.9105303 0.9248882 0.9616428 1.0363766 1.0685763 1.0941701 1.0978525 1.1608962 1.1850551 1.1935214 1.2151130 1.2222429 1.2694112 1.2777041 1.2818383 1.3232467 1.3490113 1.4000287 1.4525180 1.4707976 1.6474028 1.6866027 1.7265542 1.7878531 1.7880539 1.8330683 1.8695923 1.9091731 1.9147045 1.9621362 1.9968628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 896.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.44000 0.68000 3440 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830308 -3.3829396 -3.3820935 -3.3820029 -3.3762835 -3.3760816 -2.0033317 -2.0033101 -2.0032024 -2.0031595 -2.0030773 -2.0030365 -2.0023022 -2.0022795 -2.0021623 -2.0020991 -1.4560503 -0.4344262 -0.3754396 -0.3508155 -0.2317521 -0.2101616 0.2169234 0.2585708 0.3232579 0.3237185 0.3346295 0.3403609 0.4114583 0.4380145 0.4393744 0.4450803 0.4563294 0.4634174 0.5727745 0.6243878 0.6402904 0.6660479 0.7410722 0.8211355 0.8789608 0.9189230 0.9472962 0.9768154 0.9881601 1.0755911 1.0794838 1.1096212 1.1471010 1.1716965 1.1860867 1.2103068 1.2218786 1.2564777 1.2956433 1.3003540 1.3113595 1.3873963 1.4395126 1.4950156 1.5722241 1.5943049 1.6284794 1.6877703 1.7020960 1.7482080 1.8427952 1.8795600 1.9151081 1.9674475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.68000 3441 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830251 -3.3826343 -3.3823994 -3.3820091 -3.3762496 -3.3761147 -2.0033318 -2.0033103 -2.0031985 -2.0031609 -2.0030571 -2.0030359 -2.0023027 -2.0022832 -2.0021617 -2.0020943 -1.4559356 -0.4354029 -0.3747653 -0.3509243 -0.2316787 -0.2091725 0.2147528 0.2564261 0.3251472 0.3266720 0.3347057 0.3390545 0.4156303 0.4321538 0.4406876 0.4430483 0.4552457 0.4629989 0.5758874 0.6228862 0.6374688 0.6672827 0.7369876 0.8208128 0.8740556 0.9180339 0.9464375 0.9800205 0.9926672 1.0765215 1.0870001 1.1153126 1.1425315 1.1754651 1.1888309 1.2147309 1.2228342 1.2549758 1.2964511 1.3021070 1.3123371 1.3782715 1.4353071 1.5178130 1.5649764 1.6024349 1.6380581 1.6588812 1.7038414 1.7260150 1.8326354 1.8879058 1.9230938 1.9700929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.68000 3442 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830572 -3.3827453 -3.3822895 -3.3819784 -3.3762158 -3.3761480 -2.0033291 -2.0033068 -2.0032017 -2.0031669 -2.0030389 -2.0030354 -2.0022948 -2.0022830 -2.0021667 -2.0020974 -1.4558238 -0.4357186 -0.3743363 -0.3515805 -0.2320312 -0.2077000 0.2134741 0.2536804 0.3274195 0.3292787 0.3328357 0.3395884 0.4188970 0.4262822 0.4423141 0.4425148 0.4536669 0.4632153 0.5784103 0.6192763 0.6358941 0.6647254 0.7340787 0.8248188 0.8707173 0.9100347 0.9508093 0.9832547 0.9946687 1.0833846 1.0930479 1.1186711 1.1427248 1.1764364 1.1914745 1.2203148 1.2232709 1.2523924 1.2962046 1.3041143 1.3132671 1.3739280 1.4288663 1.5399881 1.5625600 1.5982675 1.6276062 1.6547436 1.7032693 1.7151533 1.8232042 1.8904366 1.9263541 1.9821729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.68000 3443 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830903 -3.3830897 -3.3819468 -3.3819461 -3.3761819 -3.3761810 -2.0033207 -2.0032986 -2.0032034 -2.0031563 -2.0030314 -2.0030266 -2.0022944 -2.0022880 -2.0021711 -2.0020944 -1.4557168 -0.4353714 -0.3741672 -0.3527680 -0.2325369 -0.2060537 0.2132468 0.2505302 0.3298226 0.3302286 0.3317166 0.3404333 0.4205868 0.4208200 0.4434612 0.4445209 0.4519155 0.4639209 0.5792196 0.6154158 0.6345376 0.6588983 0.7323910 0.8329919 0.8686720 0.8995204 0.9591110 0.9794942 1.0012871 1.0868579 1.0986892 1.1240583 1.1481026 1.1793762 1.1923830 1.2225621 1.2246300 1.2469742 1.2948858 1.3045642 1.3145436 1.3808648 1.4203029 1.5453890 1.5713683 1.5930385 1.6071258 1.6516858 1.7031818 1.7250886 1.8141571 1.8898512 1.9280956 1.9901179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 0.68000 3444 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831235 -3.3819153 -3.3816112 -3.3762141 -3.3761483 -2.0033273 -2.0033024 -2.0032050 -2.0031485 -2.0030362 -2.0030294 -2.0022959 -2.0022901 -2.0021738 -2.0020943 -1.4556161 -0.4343707 -0.3742530 -0.3544705 -0.2330238 -0.2044437 0.2141515 0.2472143 0.3278678 0.3325251 0.3327898 0.3412750 0.4155012 0.4210318 0.4457020 0.4469493 0.4506362 0.4649824 0.5773422 0.6126464 0.6318695 0.6519843 0.7317613 0.8442507 0.8666218 0.8915320 0.9681748 0.9733048 1.0101429 1.0784966 1.1121272 1.1322750 1.1521590 1.1865438 1.1920471 1.2214250 1.2268793 1.2378746 1.2916019 1.3023637 1.3206188 1.3974801 1.4093345 1.5402738 1.5558263 1.5910007 1.6215592 1.6356291 1.7093463 1.7434913 1.8055974 1.8888314 1.9299771 1.9844371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 927.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.54000 0.68000 3445 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3831558 -3.3818851 -3.3812899 -3.3762452 -3.3761167 -2.0033425 -2.0032986 -2.0032124 -2.0031494 -2.0030448 -2.0030342 -2.0022986 -2.0022859 -2.0021743 -2.0020990 -1.4555229 -0.4327355 -0.3745689 -0.3566704 -0.2334158 -0.2029801 0.2161901 0.2439710 0.3256839 0.3321712 0.3355826 0.3422156 0.4106922 0.4205155 0.4464304 0.4489762 0.4526342 0.4663059 0.5729793 0.6099601 0.6272781 0.6465021 0.7320966 0.8548754 0.8653657 0.8896074 0.9628360 0.9813923 1.0183193 1.0700193 1.1256753 1.1383487 1.1566812 1.1840611 1.2009027 1.2189963 1.2223072 1.2339507 1.2868681 1.3013986 1.3298273 1.3959517 1.4193350 1.5252394 1.5371457 1.5920742 1.6160146 1.6530008 1.7146099 1.7640629 1.7978318 1.8891320 1.9313283 1.9761018 1.9948477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.68000 3446 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840597 -3.3831861 -3.3818560 -3.3809873 -3.3762753 -3.3760868 -2.0033387 -2.0032972 -2.0032094 -2.0031660 -2.0030327 -2.0030149 -2.0023063 -2.0022785 -2.0021864 -2.0020986 -1.4554382 -0.4304968 -0.3750736 -0.3593463 -0.2337012 -0.2017031 0.2192745 0.2410220 0.3236312 0.3305679 0.3382578 0.3432246 0.4063030 0.4197325 0.4450958 0.4511972 0.4571315 0.4678053 0.5673489 0.6042695 0.6232111 0.6427001 0.7335118 0.8538763 0.8760169 0.8932184 0.9549587 0.9908673 1.0248640 1.0656466 1.1355826 1.1419100 1.1637066 1.1758619 1.2056794 1.2160677 1.2191681 1.2368909 1.2824386 1.3014463 1.3399239 1.3829109 1.4419085 1.5009989 1.5269232 1.5964554 1.6025084 1.6835669 1.7191381 1.7825728 1.7917467 1.8915981 1.9305900 1.9663596 1.9816019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.68000 3447 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843431 -3.3832142 -3.3818296 -3.3807084 -3.3763025 -3.3760592 -2.0033390 -2.0032977 -2.0032081 -2.0031683 -2.0030316 -2.0030081 -2.0023154 -2.0022844 -2.0021854 -2.0021036 -1.4553627 -0.4276971 -0.3757142 -0.3624710 -0.2339029 -0.2006112 0.2231777 0.2386161 0.3216213 0.3281569 0.3404020 0.3443625 0.4023404 0.4190196 0.4434576 0.4535569 0.4618165 0.4693952 0.5616768 0.5951481 0.6207473 0.6393979 0.7362781 0.8507455 0.8881105 0.9019990 0.9482929 0.9957606 1.0313339 1.0664698 1.1353400 1.1511716 1.1579478 1.1786751 1.1986574 1.2135690 1.2269322 1.2408348 1.2791257 1.3017703 1.3417605 1.3790434 1.4583739 1.4834820 1.5164369 1.5877772 1.6113919 1.7050912 1.7286922 1.7884007 1.7977915 1.8954815 1.9254219 1.9525957 1.9703760 1.9966649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.60000 0.68000 3448 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845986 -3.3832393 -3.3818057 -3.3804563 -3.3763269 -3.3760343 -2.0033336 -2.0032955 -2.0032061 -2.0031696 -2.0030390 -2.0030011 -2.0023070 -2.0022826 -2.0021878 -2.0021011 -1.4552969 -0.4243919 -0.3764323 -0.3660059 -0.2340541 -0.1996849 0.2272995 0.2372628 0.3192903 0.3256414 0.3413648 0.3460442 0.3988254 0.4185507 0.4417876 0.4558972 0.4660508 0.4709844 0.5568632 0.5850576 0.6177174 0.6362601 0.7406689 0.8493543 0.8945938 0.9164225 0.9444974 0.9957082 1.0388169 1.0699307 1.1319049 1.1459922 1.1612677 1.1871185 1.1918729 1.2098712 1.2343177 1.2451229 1.2771817 1.3018413 1.3295352 1.3889497 1.4505376 1.4914496 1.5063169 1.5817610 1.6276678 1.7074269 1.7486840 1.7904266 1.8101895 1.8978212 1.9139496 1.9341293 1.9536155 1.9897160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.62000 0.68000 3449 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848233 -3.3832613 -3.3817852 -3.3802367 -3.3763488 -3.3760132 -2.0033607 -2.0033113 -2.0032098 -2.0031723 -2.0030415 -2.0029859 -2.0023117 -2.0022874 -2.0021925 -2.0020951 -1.4552411 -0.4206527 -0.3771716 -0.3698938 -0.2341833 -0.1989028 0.2299271 0.2384667 0.3160819 0.3238832 0.3411425 0.3481447 0.3957678 0.4184163 0.4400686 0.4581144 0.4694743 0.4724687 0.5535320 0.5756107 0.6126381 0.6336811 0.7467851 0.8488040 0.8977002 0.9303045 0.9463097 0.9950008 1.0426672 1.0736925 1.1289216 1.1399439 1.1680838 1.1831633 1.1945473 1.2071166 1.2358192 1.2515902 1.2774159 1.3000909 1.3156042 1.3951183 1.4417882 1.4948626 1.5098603 1.5815526 1.6474439 1.7027610 1.7622010 1.7971598 1.8235752 1.8890291 1.8984321 1.9168665 1.9405739 1.9970881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1314.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.64000 0.68000 3450 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850116 -3.3832799 -3.3817673 -3.3800525 -3.3763662 -3.3759947 -2.0033486 -2.0032961 -2.0032044 -2.0031610 -2.0030541 -2.0029883 -2.0023229 -2.0023138 -2.0021942 -2.0020996 -1.4551954 -0.4165744 -0.3778974 -0.3740352 -0.2343056 -0.1982511 0.2301709 0.2427997 0.3120189 0.3231644 0.3401591 0.3501898 0.3932047 0.4186742 0.4382551 0.4601070 0.4719252 0.4737558 0.5520196 0.5676898 0.6054831 0.6318354 0.7544667 0.8468600 0.9007268 0.9378836 0.9546097 0.9987075 1.0371010 1.0788164 1.1316142 1.1377063 1.1693392 1.1760914 1.1952434 1.2087220 1.2320591 1.2596905 1.2804645 1.2933411 1.3096128 1.3869018 1.4416210 1.4951810 1.5214412 1.5878765 1.6676723 1.6978381 1.7677225 1.8015206 1.8339337 1.8633805 1.8867446 1.9154304 1.9341855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.66000 0.68000 3451 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851611 -3.3832947 -3.3817536 -3.3799056 -3.3763808 -3.3759804 -2.0033497 -2.0032966 -2.0032048 -2.0031673 -2.0030573 -2.0029880 -2.0023190 -2.0023090 -2.0021962 -2.0021030 -1.4551599 -0.4122944 -0.3790404 -0.3778262 -0.2344212 -0.1977279 0.2297141 0.2481258 0.3076441 0.3232314 0.3387093 0.3519319 0.3911732 0.4193108 0.4363375 0.4617900 0.4734438 0.4747502 0.5519207 0.5622686 0.5970327 0.6305353 0.7632989 0.8418208 0.9063381 0.9426084 0.9610949 1.0086007 1.0259658 1.0848061 1.1364345 1.1392574 1.1601558 1.1713074 1.1959677 1.2089027 1.2285782 1.2656940 1.2851083 1.2879658 1.3089508 1.3720433 1.4377145 1.5063574 1.5293912 1.6004211 1.6771225 1.7038101 1.7684335 1.7988691 1.8275841 1.8383263 1.8888187 1.9198360 1.9354709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 845.998 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.68000 3452 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852697 -3.3833053 -3.3817434 -3.3797995 -3.3763908 -3.3759699 -2.0033509 -2.0032958 -2.0031993 -2.0031683 -2.0030774 -2.0029869 -2.0023360 -2.0023032 -2.0022063 -2.0021051 -1.4551346 -0.4080542 -0.3828565 -0.3787402 -0.2345199 -0.1973410 0.2292905 0.2530896 0.3035768 0.3238005 0.3370815 0.3532476 0.3897024 0.4202275 0.4344388 0.4630690 0.4742272 0.4754507 0.5513037 0.5613867 0.5881386 0.6296348 0.7725304 0.8342819 0.9143033 0.9473719 0.9637646 1.0020624 1.0351300 1.0895298 1.1318938 1.1413172 1.1566958 1.1666652 1.1977461 1.2026593 1.2300549 1.2669494 1.2840471 1.2956688 1.3096397 1.3567726 1.4303422 1.5211929 1.5341512 1.6181069 1.6736785 1.7210264 1.7623639 1.7889521 1.8173732 1.8206286 1.8929985 1.9236499 1.9468522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 0.68000 3453 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853351 -3.3833116 -3.3817368 -3.3797350 -3.3763975 -3.3759635 -2.0033492 -2.0032929 -2.0031926 -2.0031749 -2.0030741 -2.0029640 -2.0023333 -2.0022979 -2.0022037 -2.0021045 -1.4551194 -0.4044096 -0.3864827 -0.3790612 -0.2345870 -0.1971019 0.2290323 0.2567235 0.3005546 0.3245087 0.3356996 0.3540659 0.3888102 0.4211423 0.4328951 0.4638755 0.4745151 0.4758847 0.5497410 0.5652544 0.5794929 0.6290912 0.7806141 0.8267346 0.9215685 0.9537244 0.9649457 0.9861800 1.0568346 1.0905651 1.1160731 1.1412598 1.1604043 1.1689242 1.1919678 1.2002904 1.2330974 1.2653364 1.2855357 1.3042190 1.3110802 1.3436799 1.4241410 1.5324130 1.5366338 1.6375897 1.6690272 1.7271907 1.7573907 1.7813809 1.8055319 1.8145790 1.8947765 1.9289337 1.9527947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.68000 3454 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853582 -3.3833140 -3.3817348 -3.3797146 -3.3764003 -3.3759616 -2.0033770 -2.0032964 -2.0031945 -2.0031872 -2.0030815 -2.0029784 -2.0023490 -2.0023185 -2.0022111 -2.0021259 -1.4551144 -0.4027612 -0.3881305 -0.3791649 -0.2346111 -0.1970212 0.2289459 0.2580874 0.2994039 0.3248476 0.3351255 0.3543383 0.3885042 0.4215526 0.4322595 0.4641474 0.4745730 0.4760258 0.5490458 0.5714194 0.5718878 0.6289055 0.7842242 0.8232174 0.9244438 0.9591444 0.9658719 0.9763154 1.0744790 1.0833214 1.1072956 1.1417842 1.1589624 1.1778327 1.1827268 1.2006015 1.2340865 1.2642027 1.2863070 1.3075774 1.3128796 1.3372827 1.4216980 1.5367205 1.5371091 1.6485265 1.6659968 1.7212383 1.7641890 1.7752616 1.8005870 1.8128541 1.8951682 1.9327816 1.9511681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.14000 0.70000 3455 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849597 -3.3829553 -3.3820643 -3.3800777 -3.3764954 -3.3758741 -2.0032974 -2.0032640 -2.0031960 -2.0031601 -2.0031094 -2.0030434 -2.0023188 -2.0022627 -2.0021721 -2.0021153 -1.4570504 -0.4080831 -0.3845190 -0.3665251 -0.2502325 -0.1977566 0.2320110 0.2733260 0.2958749 0.3193220 0.3267707 0.3670171 0.3800672 0.4412624 0.4555751 0.4695969 0.4710600 0.4766292 0.5737273 0.5803242 0.6421732 0.6597748 0.7749270 0.8443871 0.8760006 0.8842197 0.9588747 0.9778708 0.9946127 1.0511834 1.0815276 1.1093430 1.1271377 1.1756839 1.1966444 1.2030931 1.2531814 1.2611884 1.2761561 1.2855576 1.3123683 1.3628081 1.4106808 1.4380511 1.4908749 1.6274041 1.6943644 1.7539598 1.7718641 1.8116318 1.8267440 1.8397331 1.8718919 1.9415125 1.9818045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.16000 0.70000 3456 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850882 -3.3829426 -3.3820761 -3.3799497 -3.3765076 -3.3758617 -2.0032834 -2.0032608 -2.0031918 -2.0031466 -2.0031189 -2.0030340 -2.0023003 -2.0022774 -2.0021618 -2.0021171 -1.4571154 -0.4035142 -0.3851890 -0.3704812 -0.2519712 -0.1961303 0.2313885 0.2761459 0.2924682 0.3201976 0.3268272 0.3693534 0.3779165 0.4431528 0.4546381 0.4715249 0.4719826 0.4774322 0.5690453 0.5845593 0.6383133 0.6590131 0.7800662 0.8324279 0.8787495 0.8893576 0.9549158 0.9681173 1.0065039 1.0583953 1.0757903 1.1131510 1.1394827 1.1678004 1.2008136 1.2064110 1.2406840 1.2628220 1.2761846 1.2846378 1.3143304 1.3585090 1.4195962 1.4270301 1.4884306 1.6329156 1.6904198 1.7595117 1.7671662 1.8099714 1.8159077 1.8536830 1.8696757 1.9337531 1.9766242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 650.911 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.18000 0.70000 3457 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851747 -3.3829349 -3.3820846 -3.3798650 -3.3765164 -3.3758534 -2.0032836 -2.0032630 -2.0031960 -2.0031650 -2.0031270 -2.0030420 -2.0023115 -2.0023005 -2.0021656 -2.0021170 -1.4571596 -0.3994598 -0.3855445 -0.3742347 -0.2531577 -0.1949940 0.2308422 0.2788042 0.2893927 0.3209918 0.3268948 0.3707159 0.3766371 0.4451273 0.4535645 0.4728444 0.4731159 0.4770698 0.5651900 0.5897434 0.6335058 0.6589845 0.7858649 0.8213360 0.8810766 0.8974111 0.9400962 0.9673678 1.0194499 1.0644031 1.0716838 1.1086976 1.1564939 1.1619628 1.2024077 1.2077871 1.2270969 1.2662049 1.2747910 1.2833140 1.3169490 1.3511907 1.4180524 1.4347396 1.4831778 1.6380809 1.6879720 1.7429099 1.7729040 1.8004157 1.8239575 1.8634778 1.8766320 1.9219636 1.9737930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.78000 0.20000 0.70000 3458 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852185 -3.3829306 -3.3820887 -3.3798213 -3.3765207 -3.3758492 -2.0032739 -2.0032619 -2.0031953 -2.0031653 -2.0031263 -2.0030452 -2.0023066 -2.0022929 -2.0021619 -2.0021166 -1.4571819 -0.3968335 -0.3855741 -0.3768633 -0.2537583 -0.1944097 0.2305331 0.2808958 0.2870760 0.3214665 0.3269417 0.3711855 0.3761968 0.4465956 0.4526575 0.4735241 0.4744809 0.4759396 0.5632252 0.5933595 0.6299252 0.6591456 0.7909416 0.8134768 0.8824433 0.9063576 0.9269948 0.9673084 1.0291054 1.0577745 1.0839945 1.0987493 1.1547036 1.1785161 1.1959523 1.2075807 1.2204184 1.2695361 1.2725860 1.2826704 1.3193468 1.3463194 1.4134861 1.4470106 1.4769013 1.6418861 1.6872601 1.7303669 1.7806998 1.7903447 1.8308964 1.8644504 1.8932949 1.9087517 1.9716227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 992.290 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.42000 0.70000 3459 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831822 -3.3830936 -3.3819378 -3.3818500 -3.3763162 -3.3760490 -2.0033216 -2.0033037 -2.0031967 -2.0031584 -2.0030810 -2.0030334 -2.0023007 -2.0022744 -2.0021607 -2.0020980 -1.4561839 -0.4329290 -0.3762897 -0.3510115 -0.2320909 -0.2110934 0.2196909 0.2613550 0.3197293 0.3215191 0.3334295 0.3428701 0.4071140 0.4397987 0.4425441 0.4477198 0.4571593 0.4643111 0.5682190 0.6248719 0.6456321 0.6622243 0.7460208 0.8242113 0.8867764 0.9152851 0.9491867 0.9747797 0.9845422 1.0716176 1.0809145 1.0986936 1.1449471 1.1646562 1.1828452 1.2088541 1.2204444 1.2603954 1.2946602 1.2985818 1.3111734 1.3939382 1.4459734 1.4802915 1.5738227 1.5850139 1.6320518 1.7009130 1.7146210 1.7694178 1.8534234 1.8625796 1.9052401 1.9672011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.44000 0.70000 3460 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827907 -3.3822418 -3.3818558 -3.3762829 -3.3760817 -2.0033262 -2.0033081 -2.0032004 -2.0031605 -2.0030682 -2.0030316 -2.0023007 -2.0022771 -2.0021659 -2.0020988 -1.4560327 -0.4343485 -0.3753339 -0.3510693 -0.2311524 -0.2107479 0.2168249 0.2590242 0.3229658 0.3234183 0.3342310 0.3411095 0.4113039 0.4355529 0.4419032 0.4452460 0.4560634 0.4633756 0.5708270 0.6241583 0.6425602 0.6633761 0.7414773 0.8234199 0.8808653 0.9170240 0.9478250 0.9781698 0.9901786 1.0706011 1.0860618 1.1060991 1.1414384 1.1714917 1.1864209 1.2096520 1.2219100 1.2582404 1.2955371 1.3007598 1.3115281 1.3906039 1.4405140 1.4955983 1.5764100 1.5943038 1.6298126 1.6886354 1.7041449 1.7459002 1.8408045 1.8713880 1.9154303 1.9678603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.70000 3461 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832100 -3.3825875 -3.3824466 -3.3818258 -3.3762492 -3.3761147 -2.0033297 -2.0033073 -2.0031974 -2.0031675 -2.0030568 -2.0030436 -2.0022947 -2.0022819 -2.0021658 -2.0020977 -1.4558828 -0.4351169 -0.3745971 -0.3516738 -0.2309695 -0.2095703 0.2146968 0.2560095 0.3253696 0.3264321 0.3333984 0.3409404 0.4148677 0.4296887 0.4432238 0.4438490 0.4544176 0.4630365 0.5732376 0.6213810 0.6402069 0.6613911 0.7378784 0.8263029 0.8766123 0.9113662 0.9513171 0.9808172 0.9946653 1.0751412 1.0934624 1.1121622 1.1373934 1.1740940 1.1898147 1.2154753 1.2225521 1.2555572 1.2956513 1.3030409 1.3135105 1.3844459 1.4338626 1.5170729 1.5706873 1.5988621 1.6399317 1.6608574 1.7088770 1.7239597 1.8296097 1.8752215 1.9217119 1.9779482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.70000 3462 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832438 -3.3829342 -3.3821015 -3.3817935 -3.3762146 -3.3761481 -2.0033294 -2.0033049 -2.0032004 -2.0031548 -2.0030365 -2.0030332 -2.0022923 -2.0022822 -2.0021655 -2.0020965 -1.4557368 -0.4352265 -0.3741080 -0.3528032 -0.2312213 -0.2079224 0.2135223 0.2525086 0.3277928 0.3292406 0.3316438 0.3416626 0.4173049 0.4240337 0.4438391 0.4449297 0.4524228 0.4632686 0.5744954 0.6178584 0.6383032 0.6559935 0.7355020 0.8328700 0.8738831 0.9018304 0.9594709 0.9780726 1.0017965 1.0854630 1.0957946 1.1157587 1.1397103 1.1761534 1.1923699 1.2216133 1.2228909 1.2514385 1.2953394 1.3041336 1.3157743 1.3849324 1.4250079 1.5383338 1.5695122 1.5943941 1.6297242 1.6565821 1.7040349 1.7192358 1.8195596 1.8763896 1.9245887 1.9911919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.70000 3463 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832779 -3.3832768 -3.3817619 -3.3817613 -3.3761808 -3.3761803 -2.0033215 -2.0032965 -2.0032004 -2.0031475 -2.0030300 -2.0030259 -2.0022910 -2.0022873 -2.0021584 -2.0020859 -1.4555969 -0.4346796 -0.3738766 -0.3544380 -0.2316155 -0.2061382 0.2134375 0.2487723 0.3289899 0.3304767 0.3318532 0.3425366 0.4182290 0.4188312 0.4453645 0.4468179 0.4505503 0.4639477 0.5736169 0.6149285 0.6355174 0.6488214 0.7343017 0.8424435 0.8709140 0.8943615 0.9699486 0.9717113 1.0111516 1.0867296 1.1010802 1.1230523 1.1429586 1.1829823 1.1930868 1.2222844 1.2250401 1.2452059 1.2934949 1.3030012 1.3201515 1.3959854 1.4139217 1.5466960 1.5714223 1.5962938 1.6075246 1.6532482 1.7045871 1.7281129 1.8104620 1.8769749 1.9266649 1.9908051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 825.676 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.52000 0.70000 3464 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836097 -3.3833110 -3.3817309 -3.3814328 -3.3762122 -3.3761486 -2.0033290 -2.0033050 -2.0032041 -2.0031491 -2.0030306 -2.0030242 -2.0022956 -2.0022900 -2.0021613 -2.0020853 -1.4554650 -0.4334903 -0.3738935 -0.3565571 -0.2319801 -0.2044311 0.2145025 0.2450441 0.3270261 0.3321032 0.3337683 0.3434543 0.4137710 0.4182916 0.4462182 0.4486951 0.4509853 0.4649625 0.5703115 0.6123871 0.6301277 0.6430666 0.7341574 0.8535219 0.8659929 0.8933535 0.9640762 0.9820235 1.0201078 1.0777432 1.1143240 1.1304480 1.1460692 1.1877924 1.1970372 1.2206792 1.2236250 1.2399487 1.2893686 1.3018373 1.3281403 1.4005223 1.4148680 1.5434272 1.5554813 1.5940394 1.6227590 1.6376585 1.7135695 1.7413312 1.8025553 1.8784548 1.9285366 1.9841921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.70000 3465 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839266 -3.3833424 -3.3817016 -3.3811203 -3.3762429 -3.3761177 -2.0033382 -2.0033009 -2.0032028 -2.0031682 -2.0030307 -2.0030170 -2.0022925 -2.0022781 -2.0021694 -2.0020887 -1.4553428 -0.4316820 -0.3741303 -0.3591390 -0.2322460 -0.2029055 0.2166996 0.2415383 0.3250302 0.3318367 0.3363408 0.3444122 0.4092898 0.4176422 0.4447258 0.4504807 0.4548918 0.4662384 0.5653067 0.6074543 0.6242511 0.6395003 0.7351098 0.8562917 0.8699523 0.8977060 0.9570808 0.9935711 1.0266724 1.0712687 1.1255430 1.1342598 1.1534719 1.1816031 1.2059327 1.2175223 1.2197379 1.2401301 1.2845786 1.3017609 1.3383893 1.3861782 1.4372168 1.5286804 1.5389854 1.5950913 1.6181955 1.6548707 1.7193574 1.7575638 1.7961953 1.8815439 1.9292350 1.9759729 1.9923464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.70000 3466 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842223 -3.3833717 -3.3816742 -3.3808294 -3.3762712 -3.3760887 -2.0033394 -2.0033002 -2.0032074 -2.0031673 -2.0030196 -2.0030096 -2.0023154 -2.0022867 -2.0021720 -2.0020954 -1.4552316 -0.4292903 -0.3745436 -0.3621574 -0.2324079 -0.2015960 0.2199189 0.2384426 0.3231191 0.3302861 0.3388845 0.3453047 0.4052383 0.4168696 0.4427888 0.4524914 0.4594527 0.4676871 0.5597189 0.5983414 0.6209078 0.6364444 0.7374011 0.8523557 0.8825164 0.9051251 0.9513322 1.0016328 1.0311646 1.0705615 1.1280182 1.1428367 1.1585255 1.1749908 1.2031258 1.2163700 1.2234872 1.2429623 1.2808007 1.3022301 1.3451323 1.3768192 1.4587092 1.5064586 1.5299101 1.6024177 1.6032912 1.6852585 1.7219383 1.7735510 1.7921445 1.8860802 1.9273096 1.9637174 1.9795985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.70000 3467 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844925 -3.3833985 -3.3816491 -3.3805636 -3.3762970 -3.3760624 -2.0033401 -2.0032988 -2.0032058 -2.0031692 -2.0030202 -2.0030034 -2.0023151 -2.0022845 -2.0021727 -2.0020936 -1.4551326 -0.4263624 -0.3750812 -0.3655784 -0.2324922 -0.2004967 0.2238902 0.2359908 0.3211624 0.3280395 0.3409573 0.3461706 0.4016393 0.4162263 0.4408573 0.4545509 0.4638344 0.4692283 0.5545104 0.5875986 0.6178453 0.6333848 0.7413485 0.8504606 0.8930521 0.9155270 0.9477603 1.0026920 1.0376274 1.0741689 1.1267826 1.1482900 1.1538283 1.1810895 1.1972158 1.2128910 1.2306780 1.2468859 1.2782841 1.3028340 1.3362471 1.3840208 1.4674645 1.4972661 1.5208622 1.5924434 1.6149927 1.7059692 1.7290462 1.7874990 1.7915050 1.8906496 1.9206563 1.9463756 1.9620278 1.9952886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.70000 3468 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847325 -3.3834226 -3.3816269 -3.3803276 -3.3763213 -3.3760388 -2.0033473 -2.0033071 -2.0032088 -2.0031680 -2.0030357 -2.0029848 -2.0023103 -2.0022940 -2.0021891 -2.0020992 -1.4550466 -0.4229595 -0.3756890 -0.3693537 -0.2325342 -0.1995852 0.2277640 0.2348762 0.3187834 0.3258371 0.3419965 0.3473690 0.3984951 0.4158484 0.4389541 0.4565678 0.4675677 0.4707908 0.5504175 0.5772338 0.6130390 0.6306684 0.7471257 0.8504872 0.8988743 0.9288889 0.9472288 1.0000581 1.0442335 1.0786565 1.1258844 1.1369865 1.1630221 1.1879131 1.1926127 1.2092436 1.2335249 1.2524880 1.2777712 1.3027663 1.3210255 1.3958364 1.4573216 1.5037581 1.5181104 1.5871858 1.6315756 1.7059324 1.7489146 1.7912833 1.8037570 1.8914213 1.9072315 1.9274186 1.9410685 1.9979361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1068.322 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.62000 0.70000 3469 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849404 -3.3834431 -3.3816082 -3.3801252 -3.3763411 -3.3760195 -2.0033639 -2.0033142 -2.0032086 -2.0031732 -2.0030360 -2.0029817 -2.0023145 -2.0022891 -2.0021897 -2.0020937 -1.4549742 -0.4191603 -0.3763363 -0.3733949 -0.2325625 -0.1988378 0.2291660 0.2371979 0.3155880 0.3244030 0.3418083 0.3490057 0.3958190 0.4158081 0.4370385 0.4584729 0.4703391 0.4723154 0.5479154 0.5682016 0.6061553 0.6285405 0.7546249 0.8507140 0.9018393 0.9415781 0.9499997 0.9998866 1.0440298 1.0834422 1.1259802 1.1325198 1.1686714 1.1831130 1.1950586 1.2079275 1.2307024 1.2601872 1.2797686 1.2984724 1.3111845 1.3972376 1.4516090 1.5017467 1.5291322 1.5883381 1.6505535 1.7007077 1.7635508 1.7940753 1.8199362 1.8775787 1.8901724 1.9160404 1.9302212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.70000 3470 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851098 -3.3834597 -3.3815924 -3.3799594 -3.3763568 -3.3760029 -2.0033513 -2.0033007 -2.0032015 -2.0031636 -2.0030481 -2.0029851 -2.0023211 -2.0023097 -2.0021941 -2.0021023 -1.4549159 -0.4150726 -0.3779938 -0.3765861 -0.2325926 -0.1982385 0.2286435 0.2420125 0.3117635 0.3238757 0.3407969 0.3506930 0.3936394 0.4161324 0.4350843 0.4601632 0.4721437 0.4736291 0.5470401 0.5612582 0.5978606 0.6269077 0.7634523 0.8488487 0.9056299 0.9484970 0.9557713 1.0060185 1.0353989 1.0895144 1.1251681 1.1371800 1.1655613 1.1782235 1.1955361 1.2091900 1.2265703 1.2677286 1.2839282 1.2904859 1.3102488 1.3864424 1.4490648 1.5066634 1.5387572 1.5969059 1.6670360 1.6988679 1.7696643 1.7953053 1.8289400 1.8514899 1.8822719 1.9146674 1.9278587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.66000 0.70000 3471 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834726 -3.3815803 -3.3798328 -3.3763691 -3.3759906 -2.0033543 -2.0033106 -2.0031997 -2.0031694 -2.0030502 -2.0029782 -2.0023198 -2.0023063 -2.0021934 -2.0021013 -1.4548720 -0.4108648 -0.3821880 -0.3772004 -0.2326270 -0.1977822 0.2279786 0.2469928 0.3078895 0.3240019 0.3393884 0.3521265 0.3919784 0.4167629 0.4331519 0.4615497 0.4733026 0.4744594 0.5467527 0.5577179 0.5889943 0.6256682 0.7729438 0.8439017 0.9120378 0.9519619 0.9605007 1.0095059 1.0321958 1.0950535 1.1248085 1.1432147 1.1552192 1.1744207 1.1970642 1.2054578 1.2273170 1.2706427 1.2847365 1.2931980 1.3116893 1.3715300 1.4423875 1.5192592 1.5444051 1.6118172 1.6719433 1.7089353 1.7691375 1.7907045 1.8217247 1.8299819 1.8862074 1.9159422 1.9356054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.70000 3472 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853263 -3.3834812 -3.3815721 -3.3797473 -3.3763772 -3.3759821 -2.0033484 -2.0033098 -2.0031931 -2.0031714 -2.0030511 -2.0029622 -2.0023349 -2.0022990 -2.0021926 -2.0021004 -1.4548426 -0.4068754 -0.3862473 -0.3775454 -0.2326584 -0.1974722 0.2275144 0.2510894 0.3046359 0.3244661 0.3379936 0.3531462 0.3908598 0.4175342 0.4314513 0.4625408 0.4740575 0.4748074 0.5455182 0.5589736 0.5803196 0.6248181 0.7819481 0.8372209 0.9195342 0.9557717 0.9633573 0.9965039 1.0491081 1.0975065 1.1238038 1.1322544 1.1607474 1.1709868 1.1951610 1.2012380 1.2310901 1.2683986 1.2862917 1.3023410 1.3136682 1.3572598 1.4348181 1.5318185 1.5472231 1.6297043 1.6708179 1.7216953 1.7616455 1.7840184 1.8121651 1.8149801 1.8908040 1.9199969 1.9478736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.70000 3473 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853705 -3.3834856 -3.3815680 -3.3797049 -3.3763815 -3.3759781 -2.0033701 -2.0033005 -2.0031951 -2.0031753 -2.0030651 -2.0029528 -2.0023513 -2.0022976 -2.0022068 -2.0020933 -1.4548279 -0.4039967 -0.3891641 -0.3777197 -0.2326775 -0.1973150 0.2272856 0.2534493 0.3027263 0.3248774 0.3370883 0.3536731 0.3902935 0.4181047 0.4303895 0.4630557 0.4745019 0.4748218 0.5443272 0.5632212 0.5728927 0.6243793 0.7881452 0.8319257 0.9245713 0.9613917 0.9652032 0.9828772 1.0702714 1.0911046 1.1163623 1.1277562 1.1672729 1.1723811 1.1860493 1.2020062 1.2334966 1.2659641 1.2878490 1.3103976 1.3146482 1.3471655 1.4299919 1.5393003 1.5482048 1.6429513 1.6722578 1.7197735 1.7630325 1.7779068 1.8025274 1.8100684 1.8925998 1.9248552 1.9529082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1147.659 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.74000 0.14000 0.72000 3474 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3831147 -3.3819020 -3.3800227 -3.3765190 -3.3758521 -2.0032808 -2.0032609 -2.0031962 -2.0031549 -2.0031243 -2.0030508 -2.0023110 -2.0022577 -2.0021719 -2.0021134 -1.4573536 -0.4043186 -0.3860027 -0.3671729 -0.2542774 -0.1960754 0.2331057 0.2754720 0.2967175 0.3183772 0.3251183 0.3695900 0.3772383 0.4443164 0.4571393 0.4721853 0.4723772 0.4785305 0.5719108 0.5833601 0.6434224 0.6643401 0.7752968 0.8406624 0.8740882 0.8887730 0.9590344 0.9724305 0.9994021 1.0522180 1.0691832 1.1049156 1.1274575 1.1695608 1.1936265 1.1999795 1.2437292 1.2613848 1.2747633 1.2848919 1.3102234 1.3561593 1.4086203 1.4449913 1.5002532 1.6302786 1.6910035 1.7542102 1.7708306 1.8078057 1.8160225 1.8325683 1.8679802 1.9357984 1.9861483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1190.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.16000 0.72000 3475 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851181 -3.3831036 -3.3819118 -3.3799156 -3.3765294 -3.3758414 -2.0032675 -2.0032584 -2.0031870 -2.0031464 -2.0031243 -2.0030366 -2.0022980 -2.0022719 -2.0021602 -2.0021119 -1.4574192 -0.3999494 -0.3865071 -0.3710040 -0.2558438 -0.1946716 0.2323099 0.2773958 0.2945386 0.3189496 0.3254758 0.3714200 0.3756863 0.4462480 0.4562127 0.4735253 0.4738361 0.4788675 0.5669592 0.5893770 0.6379345 0.6646745 0.7799110 0.8290941 0.8790063 0.8939305 0.9471946 0.9707005 1.0099559 1.0596770 1.0614794 1.1047818 1.1459261 1.1600575 1.1971247 1.2032370 1.2296090 1.2636830 1.2741518 1.2842964 1.3126861 1.3503789 1.4221033 1.4353235 1.4943882 1.6338333 1.6891172 1.7464903 1.7723318 1.7986756 1.8184037 1.8459866 1.8699465 1.9254399 1.9829518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.18000 0.72000 3476 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851834 -3.3830980 -3.3819182 -3.3798517 -3.3765361 -3.3758352 -2.0032678 -2.0032575 -2.0031949 -2.0031656 -2.0031325 -2.0030524 -2.0023049 -2.0022916 -2.0021615 -2.0021189 -1.4574592 -0.3965412 -0.3866154 -0.3742937 -0.2567976 -0.1937998 0.2317469 0.2787554 0.2929893 0.3193430 0.3258132 0.3718129 0.3754293 0.4479686 0.4552768 0.4748343 0.4748647 0.4781939 0.5638005 0.5948421 0.6325738 0.6651661 0.7843927 0.8201982 0.8819591 0.9020396 0.9326334 0.9713397 1.0203503 1.0495844 1.0738629 1.0993843 1.1506647 1.1673006 1.1988863 1.1998712 1.2195404 1.2650200 1.2730069 1.2834719 1.3149151 1.3447030 1.4271338 1.4385558 1.4866234 1.6366798 1.6884349 1.7339249 1.7751430 1.7904739 1.8246514 1.8561039 1.8790324 1.9110890 1.9816097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.20000 0.72000 3477 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852057 -3.3830961 -3.3819203 -3.3798301 -3.3765383 -3.3758337 -2.0032702 -2.0032600 -2.0032098 -2.0031678 -2.0031319 -2.0030567 -2.0023065 -2.0022911 -2.0021702 -2.0021198 -1.4574726 -0.3951881 -0.3865185 -0.3757420 -0.2571176 -0.1935041 0.2315456 0.2792595 0.2924122 0.3194829 0.3259506 0.3717093 0.3755727 0.4487345 0.4548117 0.4751813 0.4758186 0.4774036 0.5627346 0.5972447 0.6301511 0.6653801 0.7865263 0.8165653 0.8829157 0.9083243 0.9241270 0.9715515 1.0262018 1.0436754 1.0847473 1.0912254 1.1480552 1.1841736 1.1868481 1.2000280 1.2171905 1.2654393 1.2726217 1.2832195 1.3159899 1.3424158 1.4250501 1.4456989 1.4819554 1.6378529 1.6883132 1.7285681 1.7772258 1.7865856 1.8270581 1.8589572 1.8923256 1.8972717 1.9811058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.40000 0.72000 3478 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833308 -3.3832453 -3.3817843 -3.3816988 -3.3763492 -3.3760169 -2.0033202 -2.0032994 -2.0031937 -2.0031582 -2.0030801 -2.0030259 -2.0022946 -2.0022706 -2.0021584 -2.0020969 -1.4563518 -0.4310095 -0.3773679 -0.3512574 -0.2335034 -0.2111830 0.2229764 0.2644272 0.3154668 0.3198976 0.3319342 0.3454349 0.4028506 0.4405090 0.4470509 0.4506574 0.4581119 0.4654570 0.5645103 0.6245714 0.6506202 0.6591241 0.7512898 0.8276631 0.8955842 0.9096004 0.9510132 0.9702124 0.9837654 1.0703300 1.0831454 1.0876367 1.1370548 1.1570547 1.1770083 1.2133334 1.2185896 1.2643858 1.2939779 1.2964365 1.3117237 1.3875296 1.4564515 1.4767159 1.5517284 1.5983997 1.6398411 1.6991716 1.7341291 1.7918550 1.8456998 1.8645929 1.8974782 1.9668803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.72000 3479 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833272 -3.3829459 -3.3820850 -3.3817050 -3.3763160 -3.3760491 -2.0033224 -2.0033040 -2.0031973 -2.0031601 -2.0030730 -2.0030295 -2.0022990 -2.0022730 -2.0021641 -2.0020998 -1.4561663 -0.4328585 -0.3761630 -0.3512689 -0.2314303 -0.2117640 0.2195394 0.2620325 0.3188717 0.3216208 0.3331828 0.3434705 0.4070125 0.4378602 0.4445550 0.4478396 0.4569665 0.4641334 0.5664941 0.6248986 0.6472351 0.6598154 0.7466280 0.8264690 0.8888043 0.9142780 0.9488942 0.9752656 0.9881520 1.0663503 1.0854240 1.0969826 1.1358253 1.1670780 1.1829527 1.2083860 1.2204684 1.2623418 1.2946285 1.2989336 1.3113891 1.3956282 1.4474543 1.4818314 1.5723517 1.5917548 1.6327767 1.7024122 1.7159443 1.7678753 1.8505457 1.8547411 1.9068578 1.9663238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.44000 0.72000 3480 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826046 -3.3824295 -3.3816753 -3.3762823 -3.3760822 -2.0033271 -2.0033140 -2.0032004 -2.0031719 -2.0030693 -2.0030406 -2.0023038 -2.0022807 -2.0021664 -2.0020988 -1.4559799 -0.4340713 -0.3751426 -0.3518266 -0.2303214 -0.2112843 0.2166450 0.2588216 0.3222501 0.3239399 0.3332951 0.3427151 0.4107500 0.4326025 0.4449284 0.4458432 0.4552940 0.4632614 0.5686365 0.6229819 0.6441293 0.6582970 0.7425422 0.8283118 0.8836913 0.9118389 0.9511078 0.9776166 0.9943206 1.0672304 1.0918824 1.1060473 1.1308667 1.1742868 1.1871262 1.2101763 1.2214611 1.2598823 1.2949041 1.3014583 1.3132513 1.3942398 1.4394686 1.4956625 1.5786509 1.5947588 1.6315405 1.6893087 1.7110660 1.7436103 1.8372576 1.8594648 1.9158813 1.9734699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 829.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.72000 3481 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833941 -3.3827772 -3.3822581 -3.3816431 -3.3762478 -3.3761152 -2.0033244 -2.0033097 -2.0031965 -2.0031572 -2.0030479 -2.0030338 -2.0022930 -2.0022810 -2.0021641 -2.0020999 -1.4557958 -0.4346334 -0.3743470 -0.3529041 -0.2300248 -0.2099390 0.2145671 0.2550071 0.3250758 0.3269201 0.3323401 0.3430371 0.4136571 0.4270414 0.4449303 0.4461301 0.4531646 0.4629705 0.5701041 0.6198988 0.6416614 0.6534884 0.7395176 0.8332482 0.8803328 0.9038887 0.9589908 0.9758301 1.0016548 1.0754868 1.0981314 1.1089210 1.1314859 1.1759703 1.1910877 1.2166802 1.2224125 1.2566088 1.2951955 1.3032596 1.3164804 1.3915802 1.4303161 1.5164735 1.5757594 1.5956878 1.6420818 1.6631439 1.7165378 1.7223170 1.8256136 1.8619021 1.9208768 1.9882043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.72000 3482 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834290 -3.3831230 -3.3819149 -3.3816108 -3.3762134 -3.3761480 -2.0033235 -2.0033070 -2.0031957 -2.0031460 -2.0030321 -2.0030264 -2.0022910 -2.0022822 -2.0021617 -2.0020935 -1.4556169 -0.4345418 -0.3738005 -0.3544774 -0.2301748 -0.2081393 0.2134956 0.2508667 0.3274112 0.3294036 0.3314614 0.3438261 0.4153471 0.4217127 0.4455553 0.4474762 0.4509193 0.4632031 0.5699479 0.6169104 0.6391578 0.6459936 0.7377076 0.8408528 0.8765565 0.8973113 0.9689537 0.9710962 1.0112688 1.0866002 1.0962817 1.1140759 1.1348473 1.1806045 1.1932891 1.2217138 1.2228051 1.2521573 1.2944752 1.3033983 1.3206145 1.3965649 1.4189804 1.5376444 1.5742175 1.5925471 1.6322545 1.6588328 1.7035506 1.7252093 1.8155423 1.8638933 1.9235869 1.9946114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.72000 3483 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834626 -3.3834618 -3.3815802 -3.3815796 -3.3761807 -3.3761802 -2.0033290 -2.0033041 -2.0032011 -2.0031616 -2.0030255 -2.0030160 -2.0022919 -2.0022896 -2.0021685 -2.0020862 -1.4554459 -0.4338033 -0.3735087 -0.3565227 -0.2304590 -0.2062431 0.2135451 0.2466656 0.3277743 0.3304163 0.3330049 0.3447414 0.4155696 0.4169860 0.4463054 0.4490480 0.4499977 0.4638631 0.5675965 0.6143297 0.6337491 0.6396891 0.7370516 0.8503591 0.8697656 0.8973828 0.9633142 0.9823039 1.0212552 1.0842737 1.1031147 1.1224865 1.1365075 1.1883687 1.1951043 1.2216446 1.2232012 1.2473638 1.2916536 1.3022326 1.3272137 1.4052876 1.4111293 1.5487075 1.5703937 1.6003105 1.6095070 1.6554640 1.7048902 1.7309467 1.8071286 1.8667066 1.9257547 1.9902694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.72000 3484 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837871 -3.3834954 -3.3815497 -3.3812585 -3.3762114 -3.3761486 -2.0033319 -2.0033014 -2.0031983 -2.0031621 -2.0030190 -2.0030106 -2.0022900 -2.0022784 -2.0021662 -2.0020835 -1.4552851 -0.4324363 -0.3734574 -0.3590157 -0.2307062 -0.2044647 0.2147555 0.2426296 0.3262144 0.3315905 0.3350587 0.3457115 0.4119793 0.4156625 0.4446746 0.4503984 0.4530146 0.4648651 0.5633296 0.6101014 0.6259829 0.6366114 0.7375309 0.8576601 0.8661445 0.9022856 0.9570977 0.9950943 1.0292656 1.0767252 1.1149516 1.1266113 1.1426712 1.1866670 1.2035760 1.2193511 1.2209990 1.2454846 1.2871884 1.3020663 1.3368867 1.3903050 1.4315494 1.5477257 1.5555156 1.5968925 1.6247900 1.6404495 1.7170207 1.7374862 1.8006032 1.8708863 1.9271032 1.9838398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.54000 0.72000 3485 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840948 -3.3835264 -3.3815220 -3.3809571 -3.3762408 -3.3761188 -2.0033416 -2.0033082 -2.0032012 -2.0031710 -2.0030271 -2.0030146 -2.0023055 -2.0022860 -2.0021735 -2.0020902 -1.4551366 -0.4304691 -0.3736155 -0.3619315 -0.2308548 -0.2029021 0.2170895 0.2389381 0.3244791 0.3313833 0.3373255 0.3466474 0.4078953 0.4148967 0.4424199 0.4519736 0.4572253 0.4661211 0.5580182 0.6013816 0.6214879 0.6337255 0.7393328 0.8541822 0.8764354 0.9090353 0.9523967 1.0065092 1.0331752 1.0739580 1.1195181 1.1330420 1.1519023 1.1787554 1.2060269 1.2181746 1.2212301 1.2467343 1.2827231 1.3025345 1.3464520 1.3770214 1.4539924 1.5329441 1.5424544 1.5972854 1.6213850 1.6570118 1.7228986 1.7493349 1.7960897 1.8763153 1.9265463 1.9746039 1.9891979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 849.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.56000 0.72000 3486 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843784 -3.3835545 -3.3814959 -3.3806783 -3.3762681 -3.3760910 -2.0033358 -2.0033063 -2.0032033 -2.0031685 -2.0030148 -2.0030043 -2.0023124 -2.0022872 -2.0021720 -2.0020951 -1.4550021 -0.4279413 -0.3739388 -0.3652383 -0.2309055 -0.2015823 0.2204160 0.2357451 0.3227379 0.3299596 0.3395748 0.3474494 0.4042411 0.4141385 0.4401958 0.4536535 0.4615724 0.4675639 0.5526198 0.5902294 0.6183117 0.6306539 0.7427945 0.8516006 0.8885443 0.9163035 0.9502257 1.0115839 1.0367963 1.0770492 1.1181422 1.1444469 1.1527107 1.1758250 1.2020068 1.2153553 1.2277497 1.2499146 1.2797216 1.3034853 1.3424754 1.3790960 1.4729012 1.5141011 1.5350417 1.6030406 1.6092321 1.6868066 1.7227461 1.7645311 1.7940510 1.8821993 1.9226897 1.9592080 1.9728730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 691.224 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.58000 0.72000 3487 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846348 -3.3835799 -3.3814724 -3.3804268 -3.3762924 -3.3760662 -2.0033561 -2.0033097 -2.0032083 -2.0031710 -2.0030188 -2.0029878 -2.0023192 -2.0022860 -2.0021736 -2.0020915 -1.4548831 -0.4249053 -0.3743778 -0.3688952 -0.2308883 -0.2004949 0.2244146 0.2332702 0.3208522 0.3279320 0.3413832 0.3481684 0.4010410 0.4135606 0.4380616 0.4553751 0.4654837 0.4691557 0.5479200 0.5790921 0.6137793 0.6277656 0.7481659 0.8515109 0.8978533 0.9248601 0.9511570 1.0086334 1.0441256 1.0823649 1.1165494 1.1421659 1.1556545 1.1831194 1.1971352 1.2118622 1.2310673 1.2547749 1.2785830 1.3042848 1.3271440 1.3927405 1.4745306 1.5106954 1.5299029 1.5968192 1.6182802 1.7052936 1.7290725 1.7779298 1.7959143 1.8864776 1.9141670 1.9410751 1.9478462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.72000 3488 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848590 -3.3836024 -3.3814522 -3.3802072 -3.3763137 -3.3760444 -2.0033605 -2.0033200 -2.0032057 -2.0031754 -2.0030238 -2.0029637 -2.0022995 -2.0022879 -2.0021751 -2.0020787 -1.4547807 -0.4214280 -0.3749079 -0.3728203 -0.2308394 -0.1996136 0.2277353 0.2326470 0.3184777 0.3260455 0.3422956 0.3490758 0.3982963 0.4132668 0.4359952 0.4570729 0.4684441 0.4709500 0.5445161 0.5690416 0.6072304 0.6253569 0.7554121 0.8528301 0.9025227 0.9357379 0.9543486 1.0050550 1.0484676 1.0875819 1.1151204 1.1350179 1.1645532 1.1882099 1.1941777 1.2086651 1.2296227 1.2617356 1.2797736 1.3029701 1.3139075 1.4021900 1.4654503 1.5109651 1.5363362 1.5930713 1.6342483 1.7034744 1.7494829 1.7850572 1.8060048 1.8843887 1.8985229 1.9241167 1.9288246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 0.72000 3489 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850480 -3.3836212 -3.3814350 -3.3800238 -3.3763315 -3.3760262 -2.0033687 -2.0033179 -2.0032046 -2.0031723 -2.0030353 -2.0029853 -2.0023260 -2.0023201 -2.0021788 -2.0020902 -1.4546959 -0.4175968 -0.3771900 -0.3752284 -0.2307882 -0.1989122 0.2276984 0.2362095 0.3153961 0.3248801 0.3421349 0.3503024 0.3960183 0.4133032 0.4339596 0.4586791 0.4703199 0.4727623 0.5426818 0.5607593 0.5991933 0.6233851 0.7641745 0.8535210 0.9054624 0.9458832 0.9581812 1.0061945 1.0443484 1.0934957 1.1135063 1.1361726 1.1675625 1.1844312 1.1954160 1.2084891 1.2247361 1.2695888 1.2827097 1.2945738 1.3113943 1.3990361 1.4605942 1.5109136 1.5472138 1.5963175 1.6514198 1.6992785 1.7645349 1.7880467 1.8204222 1.8656475 1.8835197 1.9143106 1.9229400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.64000 0.72000 3490 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851979 -3.3836362 -3.3814213 -3.3798768 -3.3763453 -3.3760121 -2.0033565 -2.0033218 -2.0032006 -2.0031692 -2.0030436 -2.0029788 -2.0023233 -2.0023087 -2.0021814 -2.0020921 -1.4546293 -0.4135370 -0.3814712 -0.3757121 -0.2307496 -0.1983730 0.2267575 0.2410336 0.3119180 0.3244690 0.3412310 0.3516063 0.3942243 0.4136575 0.4319727 0.4600957 0.4715462 0.4740774 0.5420482 0.5550944 0.5904935 0.6217931 0.7738352 0.8516232 0.9100465 0.9515874 0.9623540 1.0112324 1.0368886 1.0997714 1.1127201 1.1428899 1.1597825 1.1813326 1.1964444 1.2073694 1.2234196 1.2743070 1.2854326 1.2917359 1.3135452 1.3866842 1.4550827 1.5190348 1.5541436 1.6071474 1.6639273 1.7016627 1.7706100 1.7880514 1.8256612 1.8416429 1.8788192 1.9110705 1.9264060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 960.719 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.66000 0.72000 3491 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853063 -3.3836470 -3.3814109 -3.3797706 -3.3763553 -3.3760014 -2.0033512 -2.0033143 -2.0031910 -2.0031714 -2.0030434 -2.0029608 -2.0023376 -2.0022997 -2.0021811 -2.0020908 -1.4545813 -0.4094666 -0.3857185 -0.3760592 -0.2307277 -0.1979870 0.2260172 0.2453978 0.3086602 0.3245568 0.3400509 0.3526958 0.3929283 0.4142293 0.4301606 0.4612240 0.4723900 0.4747654 0.5412389 0.5534029 0.5819573 0.6206025 0.7834458 0.8469961 0.9165497 0.9543809 0.9664485 1.0053724 1.0439702 1.1037371 1.1127458 1.1413339 1.1556210 1.1786358 1.1966465 1.2027525 1.2273877 1.2715930 1.2871455 1.2998082 1.3172250 1.3722153 1.4469686 1.5310286 1.5573928 1.6224361 1.6685358 1.7124700 1.7687285 1.7839070 1.8168419 1.8231602 1.8846287 1.9122504 1.9375084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.72000 3492 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853722 -3.3836536 -3.3814046 -3.3797070 -3.3763618 -3.3759949 -2.0033611 -2.0033050 -2.0031890 -2.0031756 -2.0030414 -2.0029502 -2.0023513 -2.0022982 -2.0021806 -2.0020824 -1.4545525 -0.4059023 -0.3893878 -0.3762773 -0.2307185 -0.1977541 0.2255780 0.2484744 0.3062910 0.3248271 0.3390560 0.3534036 0.3921408 0.4147950 0.4288080 0.4619536 0.4729145 0.4749983 0.5398717 0.5553948 0.5746163 0.6198575 0.7913417 0.8416711 0.9223574 0.9582011 0.9696279 0.9919082 1.0626117 1.1003872 1.1130224 1.1283256 1.1650553 1.1760536 1.1896601 1.2030138 1.2313527 1.2676160 1.2892781 1.3086417 1.3206061 1.3598405 1.4400112 1.5405935 1.5585830 1.6354065 1.6736764 1.7184230 1.7637691 1.7806446 1.8063440 1.8110722 1.8897964 1.9161263 1.9501979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 986.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.70000 0.72000 3493 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853946 -3.3836559 -3.3814026 -3.3796848 -3.3763638 -3.3759933 -2.0033683 -2.0033053 -2.0031930 -2.0031784 -2.0030562 -2.0029488 -2.0023539 -2.0022886 -2.0021915 -2.0020839 -1.4545428 -0.4042486 -0.3910762 -0.3763520 -0.2307163 -0.1976760 0.2254335 0.2495946 0.3054147 0.3249669 0.3386629 0.3536471 0.3918804 0.4150400 0.4282886 0.4622061 0.4730972 0.4750463 0.5392371 0.5573089 0.5710889 0.6196031 0.7946458 0.8391360 0.9245883 0.9613035 0.9718648 0.9836720 1.0795734 1.0883156 1.1131492 1.1242321 1.1721798 1.1743774 1.1838930 1.2036080 1.2328328 1.2660927 1.2900791 1.3127625 1.3220005 1.3544036 1.4372747 1.5441912 1.5587733 1.6397539 1.6796008 1.7147344 1.7670305 1.7769362 1.8006868 1.8078205 1.8914454 1.9184228 1.9550987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.14000 0.74000 3494 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3832708 -3.3817421 -3.3799781 -3.3765415 -3.3758311 -2.0032694 -2.0032557 -2.0031946 -2.0031549 -2.0031356 -2.0030418 -2.0022991 -2.0022668 -2.0021622 -2.0021209 -1.4576586 -0.4005384 -0.3873645 -0.3677662 -0.2584304 -0.1943838 0.2334900 0.2761968 0.2999475 0.3171460 0.3238741 0.3717364 0.3748248 0.4471881 0.4583800 0.4740100 0.4746836 0.4804694 0.5693342 0.5878790 0.6435558 0.6696162 0.7742490 0.8372740 0.8737181 0.8950288 0.9531616 0.9719294 1.0034918 1.0520423 1.0578205 1.0984416 1.1328194 1.1619920 1.1867586 1.1998649 1.2324785 1.2608755 1.2745251 1.2846965 1.3082438 1.3490883 1.4102041 1.4519169 1.5077639 1.6310275 1.6899758 1.7426662 1.7727470 1.7995660 1.8116450 1.8256514 1.8695376 1.9299812 1.9925032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.16000 0.74000 3495 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851379 -3.3832624 -3.3817499 -3.3798924 -3.3765499 -3.3758225 -2.0032585 -2.0032525 -2.0031853 -2.0031485 -2.0031352 -2.0030476 -2.0022973 -2.0022844 -2.0021596 -2.0021197 -1.4577201 -0.3966372 -0.3875838 -0.3713466 -0.2597700 -0.1932354 0.2325863 0.2772896 0.2988684 0.3173747 0.3245071 0.3717579 0.3751296 0.4490010 0.4574768 0.4753532 0.4760161 0.4804766 0.5649429 0.5946419 0.6369959 0.6705513 0.7781297 0.8273397 0.8792826 0.9005584 0.9394048 0.9729796 1.0120521 1.0435052 1.0661064 1.0973473 1.1481533 1.1561430 1.1896385 1.2012091 1.2203649 1.2604229 1.2746005 1.2843113 1.3104932 1.3436676 1.4259415 1.4433907 1.4989204 1.6326872 1.6899022 1.7337450 1.7711939 1.7910794 1.8179416 1.8364619 1.8762884 1.9177560 1.9912899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.18000 0.74000 3496 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851818 -3.3832585 -3.3817543 -3.3798493 -3.3765544 -3.3758185 -2.0032629 -2.0032533 -2.0031939 -2.0031693 -2.0031361 -2.0030563 -2.0023023 -2.0022873 -2.0021615 -2.0021208 -1.4577512 -0.3943118 -0.3873433 -0.3738665 -0.2604459 -0.1926469 0.2320900 0.2778570 0.2982762 0.3174918 0.3249252 0.3710929 0.3759439 0.4502652 0.4567691 0.4765580 0.4766922 0.4798335 0.5626723 0.5995886 0.6320059 0.6711587 0.7809624 0.8214233 0.8822327 0.9079891 0.9270175 0.9739249 1.0205870 1.0333844 1.0783484 1.0916467 1.1431692 1.1728526 1.1878888 1.1961252 1.2148336 1.2597519 1.2747825 1.2839466 1.3119375 1.3400482 1.4360903 1.4410677 1.4909127 1.6334999 1.6902044 1.7265225 1.7693903 1.7874914 1.8202975 1.8455451 1.8876729 1.9027695 1.9913107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38000 0.74000 3497 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834757 -3.3833940 -3.3816335 -3.3815518 -3.3763816 -3.3759856 -2.0033175 -2.0032949 -2.0031934 -2.0031583 -2.0030854 -2.0030246 -2.0022915 -2.0022669 -2.0021564 -2.0020989 -1.4565514 -0.4286840 -0.3786385 -0.3515498 -0.2360761 -0.2103224 0.2266117 0.2675818 0.3113002 0.3184127 0.3302228 0.3480209 0.3986713 0.4414440 0.4515192 0.4538119 0.4592147 0.4667205 0.5617684 0.6230129 0.6553276 0.6573858 0.7563929 0.8314138 0.9020478 0.9051263 0.9527734 0.9641528 0.9856992 1.0706966 1.0774340 1.0860370 1.1254939 1.1490053 1.1687602 1.2162896 1.2213637 1.2677801 1.2928450 1.2941770 1.3125704 1.3717381 1.4658269 1.4837450 1.5327826 1.6114429 1.6491415 1.6969579 1.7447563 1.8142573 1.8293514 1.8684030 1.8996535 1.9654374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.40000 0.74000 3498 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834736 -3.3830998 -3.3819299 -3.3815572 -3.3763490 -3.3760172 -2.0033218 -2.0033011 -2.0031995 -2.0031608 -2.0030827 -2.0030288 -2.0022968 -2.0022712 -2.0021621 -2.0021028 -1.4563342 -0.4309454 -0.3772214 -0.3515199 -0.2328988 -0.2118132 0.2227616 0.2653433 0.3144295 0.3200083 0.3317551 0.3459617 0.4027810 0.4394062 0.4482269 0.4507408 0.4579739 0.4651627 0.5630159 0.6246867 0.6511057 0.6576245 0.7520520 0.8299268 0.8975970 0.9094064 0.9493811 0.9716377 0.9876599 1.0645945 1.0805623 1.0927237 1.1265221 1.1603813 1.1769611 1.2130696 1.2184946 1.2661955 1.2934864 1.2967898 1.3116943 1.3880205 1.4580298 1.4791660 1.5511293 1.6044642 1.6404389 1.7014629 1.7342921 1.7913847 1.8384932 1.8601445 1.8999826 1.9649986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.42000 0.74000 3499 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835059 -3.3827609 -3.3822705 -3.3815279 -3.3763151 -3.3760498 -2.0033217 -2.0033052 -2.0031967 -2.0031603 -2.0030719 -2.0030284 -2.0022989 -2.0022730 -2.0021636 -2.0020997 -1.4561134 -0.4325900 -0.3759480 -0.3520364 -0.2305602 -0.2123480 0.2192154 0.2620713 0.3180087 0.3221294 0.3325441 0.3448482 0.4066141 0.4350159 0.4474673 0.4482973 0.4562747 0.4638566 0.5647429 0.6238659 0.6469089 0.6565441 0.7478103 0.8308880 0.8916466 0.9109999 0.9495526 0.9745648 0.9941022 1.0614250 1.0866634 1.1024182 1.1225772 1.1735481 1.1833294 1.2086812 1.2202418 1.2643328 1.2942153 1.2996951 1.3131574 1.3972595 1.4468528 1.4825163 1.5678265 1.5999815 1.6338374 1.7053974 1.7208091 1.7661017 1.8439698 1.8460910 1.9093780 1.9693693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.44000 0.74000 3500 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835412 -3.3826188 -3.3824159 -3.3814963 -3.3762811 -3.3760827 -2.0033280 -2.0033140 -2.0032015 -2.0031527 -2.0030636 -2.0030319 -2.0022977 -2.0022822 -2.0021627 -2.0021042 -1.4558928 -0.4335973 -0.3748683 -0.3530694 -0.2292708 -0.2117611 0.2163084 0.2580095 0.3214771 0.3248146 0.3324530 0.3446945 0.4098457 0.4297332 0.4466423 0.4480482 0.4540776 0.4630364 0.5662131 0.6214279 0.6433720 0.6526884 0.7442902 0.8343274 0.8876084 0.9055015 0.9567570 0.9736697 1.0011310 1.0664821 1.0945824 1.1041922 1.1247556 1.1784606 1.1884673 1.2115749 1.2213472 1.2617446 1.2947290 1.3018924 1.3164863 1.3981495 1.4363126 1.4955636 1.5756248 1.5994592 1.6340426 1.6900899 1.7214079 1.7412820 1.8325353 1.8471638 1.9167432 1.9822582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.46000 0.74000 3501 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835762 -3.3829670 -3.3820704 -3.3814640 -3.3762467 -3.3761156 -2.0033257 -2.0033119 -2.0031958 -2.0031495 -2.0030441 -2.0030284 -2.0022917 -2.0022818 -2.0021603 -2.0020995 -1.4556758 -0.4339574 -0.3740186 -0.3545889 -0.2288565 -0.2102747 0.2142869 0.2534907 0.3243781 0.3277461 0.3319185 0.3452083 0.4121107 0.4244439 0.4463608 0.4488782 0.4516185 0.4627730 0.5665434 0.6185347 0.6402814 0.6459071 0.7418824 0.8399957 0.8828680 0.9003128 0.9653704 0.9715505 1.0102472 1.0765585 1.0970546 1.1055793 1.1301855 1.1807459 1.1923189 1.2177527 1.2220922 1.2584533 1.2946763 1.3034031 1.3210607 1.3992990 1.4246351 1.5161647 1.5758319 1.5974396 1.6443513 1.6656946 1.7185626 1.7275007 1.8210135 1.8502120 1.9207044 1.9963879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.74000 3502 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836106 -3.3833099 -3.3817310 -3.3814325 -3.3762124 -3.3761487 -2.0033265 -2.0033096 -2.0031943 -2.0031615 -2.0030292 -2.0030238 -2.0022909 -2.0022820 -2.0021724 -2.0020942 -1.4554659 -0.4336718 -0.3734184 -0.3565678 -0.2289043 -0.2083511 0.2133185 0.2488240 0.3264752 0.3294168 0.3324677 0.3460353 0.4131691 0.4194677 0.4467048 0.4496560 0.4501006 0.4630256 0.5650067 0.6158128 0.6359384 0.6384188 0.7406734 0.8475327 0.8745607 0.9015504 0.9615164 0.9820600 1.0207711 1.0838020 1.0947504 1.1154001 1.1312183 1.1869382 1.1948187 1.2209965 1.2225570 1.2545912 1.2932601 1.3028244 1.3269799 1.4080263 1.4112451 1.5379034 1.5736630 1.5959359 1.6350192 1.6615728 1.7014559 1.7318635 1.8117499 1.8541931 1.9233409 1.9941672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.74000 3503 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836444 -3.3836430 -3.3814030 -3.3814018 -3.3761804 -3.3761799 -2.0033513 -2.0033082 -2.0031967 -2.0031681 -2.0030179 -2.0030126 -2.0022910 -2.0022895 -2.0021675 -2.0020892 -1.4552660 -0.4327521 -0.3730684 -0.3589795 -0.2290807 -0.2063722 0.2134959 0.2442621 0.3267418 0.3302404 0.3344735 0.3469910 0.4129138 0.4151737 0.4449373 0.4509052 0.4516830 0.4637114 0.5615093 0.6119743 0.6276697 0.6349401 0.7406501 0.8556700 0.8670685 0.9067369 0.9560924 0.9954215 1.0305718 1.0787845 1.1050194 1.1215144 1.1334441 1.1896125 1.2009390 1.2207677 1.2210483 1.2517902 1.2896187 1.3023546 1.3356353 1.3952507 1.4256745 1.5514239 1.5685217 1.6048998 1.6124533 1.6581571 1.7031210 1.7335420 1.8048325 1.8595650 1.9250980 1.9894203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.74000 3504 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839607 -3.3836765 -3.3813731 -3.3810898 -3.3762104 -3.3761490 -2.0033364 -2.0033105 -2.0032026 -2.0031675 -2.0030170 -2.0030101 -2.0022906 -2.0022786 -2.0021665 -2.0020839 -1.4550791 -0.4312206 -0.3729506 -0.3617976 -0.2292163 -0.2045506 0.2148394 0.2400002 0.3256010 0.3310861 0.3364662 0.3479853 0.4101305 0.4132335 0.4423639 0.4520471 0.4552771 0.4647506 0.5566353 0.6039542 0.6223320 0.6317109 0.7419444 0.8559281 0.8712904 0.9127274 0.9525185 1.0088175 1.0363713 1.0749751 1.1134914 1.1233223 1.1430171 1.1845188 1.2070810 1.2188944 1.2210477 1.2517667 1.2851331 1.3028925 1.3462599 1.3797167 1.4473115 1.5527421 1.5561427 1.5993321 1.6274525 1.6433815 1.7182519 1.7331470 1.8000998 1.8661692 1.9253221 1.9829714 1.9993989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.74000 3505 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842570 -3.3837065 -3.3813464 -3.3808000 -3.3762388 -3.3761203 -2.0033441 -2.0033212 -2.0032033 -2.0031772 -2.0030170 -2.0030079 -2.0023117 -2.0022925 -2.0021722 -2.0020955 -1.4549074 -0.4291106 -0.3730321 -0.3649931 -0.2292570 -0.2029769 0.2172908 0.2361807 0.3241419 0.3308663 0.3384503 0.3488936 0.4065469 0.4123281 0.4398200 0.4532491 0.4593959 0.4660471 0.5512350 0.5927808 0.6190277 0.6283379 0.7448786 0.8529193 0.8828751 0.9175851 0.9521120 1.0192828 1.0374283 1.0771454 1.1120854 1.1340639 1.1510950 1.1766616 1.2052070 1.2168447 1.2254971 1.2539840 1.2814227 1.3039096 1.3480098 1.3751298 1.4692390 1.5375135 1.5482551 1.5987461 1.6250933 1.6589393 1.7248579 1.7408703 1.7974955 1.8732954 1.9226155 1.9716277 1.9834019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.56000 0.74000 3506 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845275 -3.3837335 -3.3813220 -3.3805343 -3.3762644 -3.3760938 -2.0033378 -2.0033230 -2.0031994 -2.0031738 -2.0030113 -2.0029883 -2.0023109 -2.0022916 -2.0021727 -2.0020919 -1.4547531 -0.4264660 -0.3732696 -0.3685296 -0.2292091 -0.2016700 0.2206969 0.2329232 0.3225628 0.3295918 0.3403367 0.3496372 0.4033343 0.4115807 0.4374177 0.4545541 0.4633635 0.4675825 0.5461140 0.5811300 0.6147742 0.6251427 0.7497707 0.8523771 0.8942728 0.9216930 0.9550081 1.0193183 1.0430368 1.0828318 1.1097724 1.1464006 1.1478537 1.1775606 1.2016394 1.2141053 1.2291844 1.2580618 1.2796989 1.3052762 1.3335407 1.3882416 1.4840366 1.5230124 1.5433439 1.6036779 1.6144712 1.6877283 1.7218399 1.7566786 1.7973885 1.8796417 1.9163995 1.9542169 1.9607733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.58000 0.74000 3507 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847687 -3.3837572 -3.3813003 -3.3802984 -3.3762870 -3.3760702 -2.0033585 -2.0033230 -2.0032055 -2.0031732 -2.0030124 -2.0029699 -2.0023127 -2.0022810 -2.0021735 -2.0020821 -1.4546180 -0.4233440 -0.3736481 -0.3723286 -0.2291062 -0.2006134 0.2246759 0.2304483 0.3207393 0.3278153 0.3417899 0.3502862 0.4005607 0.4110638 0.4351536 0.4559410 0.4665110 0.4694876 0.5419227 0.5702428 0.6085850 0.6224028 0.7566777 0.8539666 0.9017340 0.9285878 0.9595447 1.0137211 1.0504980 1.0884231 1.1081658 1.1392999 1.1574458 1.1850738 1.1976680 1.2106917 1.2286245 1.2641663 1.2800546 1.3057644 1.3179850 1.4021086 1.4815172 1.5202732 1.5445507 1.6010896 1.6206290 1.7030860 1.7293186 1.7699252 1.8012044 1.8826082 1.9060015 1.9331639 1.9380910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 797.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.74000 3508 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3837782 -3.3812812 -3.3800968 -3.3763064 -3.3760500 -2.0033643 -2.0033210 -2.0032037 -2.0031678 -2.0030213 -2.0029691 -2.0023169 -2.0023082 -2.0021733 -2.0020846 -1.4545033 -0.4198179 -0.3765245 -0.3739233 -0.2289852 -0.1997772 0.2267679 0.2309342 0.3184025 0.3262276 0.3424766 0.3510375 0.3982352 0.4108465 0.4329936 0.4573486 0.4684949 0.4716927 0.5391085 0.5608072 0.6008601 0.6200712 0.7652994 0.8561992 0.9050841 0.9387022 0.9637485 1.0104201 1.0515263 1.0935866 1.1067404 1.1368844 1.1649706 1.1886020 1.1958688 1.2082241 1.2239000 1.2717673 1.2824377 1.2991761 1.3127126 1.4073035 1.4739549 1.5187013 1.5542555 1.5993217 1.6353753 1.7008366 1.7501263 1.7779412 1.8107632 1.8759634 1.8902298 1.9157139 1.9255048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.74000 3509 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851457 -3.3837951 -3.3812658 -3.3799316 -3.3763225 -3.3760339 -2.0033818 -2.0033197 -2.0032033 -2.0031748 -2.0030297 -2.0029752 -2.0023266 -2.0023199 -2.0021765 -2.0020942 -1.4544103 -0.4159858 -0.3807689 -0.3743116 -0.2288741 -0.1991328 0.2256476 0.2352958 0.3155067 0.3252555 0.3423279 0.3519720 0.3963560 0.4109388 0.4309234 0.4587158 0.4697652 0.4735069 0.5376883 0.5534641 0.5923811 0.6181042 0.7750410 0.8570363 0.9083044 0.9473708 0.9670472 1.0117767 1.0455707 1.0979759 1.1075037 1.1411341 1.1637954 1.1866828 1.1963595 1.2080144 1.2197827 1.2777506 1.2856847 1.2920033 1.3153934 1.4005973 1.4681811 1.5218068 1.5626407 1.6048422 1.6507401 1.6992979 1.7650510 1.7816874 1.8221954 1.8550106 1.8777089 1.9082106 1.9228103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.74000 3510 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852751 -3.3838081 -3.3812541 -3.3798043 -3.3763341 -3.3760215 -2.0033569 -2.0033153 -2.0031927 -2.0031640 -2.0030307 -2.0029524 -2.0023221 -2.0023018 -2.0021761 -2.0020778 -1.4543398 -0.4119990 -0.3850595 -0.3746346 -0.2287888 -0.1986598 0.2245613 0.2397537 0.3124603 0.3248707 0.3416307 0.3529282 0.3949388 0.4112935 0.4290139 0.4599213 0.4706550 0.4746222 0.5368994 0.5491803 0.5839788 0.6165492 0.7850558 0.8551579 0.9133570 0.9521525 0.9704461 1.0110233 1.0439656 1.1001921 1.1103505 1.1475719 1.1540538 1.1850208 1.1969438 1.2045792 1.2225096 1.2749148 1.2880128 1.2981331 1.3202157 1.3876407 1.4602608 1.5311990 1.5665408 1.6162453 1.6620261 1.7046898 1.7710292 1.7814506 1.8222458 1.8339165 1.8763956 1.9072018 1.9281728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 896.747 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.66000 0.74000 3511 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853626 -3.3838171 -3.3812458 -3.3797194 -3.3763426 -3.3760128 -2.0033562 -2.0033095 -2.0031885 -2.0031733 -2.0030327 -2.0029490 -2.0023381 -2.0022953 -2.0021771 -2.0020819 -1.4542925 -0.4081616 -0.3890933 -0.3748691 -0.2287340 -0.1983471 0.2238394 0.2433216 0.3098837 0.3248398 0.3408068 0.3536823 0.3939853 0.4117611 0.4274511 0.4608404 0.4712420 0.4751337 0.5356511 0.5486492 0.5765895 0.6154622 0.7940418 0.8512461 0.9189219 0.9558106 0.9736331 1.0006274 1.0563040 1.1013583 1.1087122 1.1382268 1.1596146 1.1829141 1.1926009 1.2035201 1.2274664 1.2693942 1.2904289 1.3073198 1.3259061 1.3742073 1.4517567 1.5413312 1.5677788 1.6273388 1.6712652 1.7133447 1.7689262 1.7798965 1.8106343 1.8184252 1.8842403 1.9088251 1.9408956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.74000 3512 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854067 -3.3838216 -3.3812416 -3.3796769 -3.3763468 -3.3760088 -2.0033703 -2.0033098 -2.0031906 -2.0031754 -2.0030161 -2.0029462 -2.0023505 -2.0022983 -2.0021687 -2.0020833 -1.4542688 -0.4053205 -0.3920305 -0.3749924 -0.2287078 -0.1981910 0.2234855 0.2453273 0.3083907 0.3249119 0.3402647 0.3540920 0.3935035 0.4121050 0.4265361 0.4613401 0.4715427 0.4752941 0.5345323 0.5499802 0.5717579 0.6149038 0.7998346 0.8478263 0.9223414 0.9603184 0.9760867 0.9893604 1.0745567 1.0964966 1.1019714 1.1326035 1.1680554 1.1807304 1.1861151 1.2045564 1.2308987 1.2659872 1.2917174 1.3142823 1.3298405 1.3648884 1.4462478 1.5476089 1.5678950 1.6328183 1.6824998 1.7135194 1.7681647 1.7791819 1.8007502 1.8090421 1.8901321 1.9107329 1.9545561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 912.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.78000 0.14000 0.76000 3513 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850830 -3.3834246 -3.3815853 -3.3799436 -3.3765627 -3.3758116 -2.0032683 -2.0032506 -2.0031983 -2.0031584 -2.0031411 -2.0030541 -2.0023017 -2.0022782 -2.0021632 -2.0021187 -1.4579606 -0.3969415 -0.3884670 -0.3682588 -0.2626315 -0.1927179 0.2330071 0.2765507 0.3045832 0.3156303 0.3230603 0.3713508 0.3748935 0.4497668 0.4592065 0.4760251 0.4770406 0.4825396 0.5666959 0.5931406 0.6429220 0.6752333 0.7720698 0.8345788 0.8745669 0.9021500 0.9455251 0.9727914 1.0057340 1.0380458 1.0617092 1.0933232 1.1376449 1.1543232 1.1794133 1.1995947 1.2223755 1.2566565 1.2763361 1.2847831 1.3058281 1.3426518 1.4139674 1.4582921 1.5130963 1.6297986 1.6911516 1.7288850 1.7656092 1.7955484 1.8106173 1.8154888 1.8774713 1.9262488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.16000 0.76000 3514 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851476 -3.3834179 -3.3815912 -3.3798788 -3.3765689 -3.3758051 -2.0032529 -2.0032480 -2.0031839 -2.0031542 -2.0031380 -2.0030517 -2.0022941 -2.0022803 -2.0021596 -2.0021216 -1.4580133 -0.3940388 -0.3880951 -0.3713932 -0.2636976 -0.1918460 0.2321143 0.2771929 0.3041359 0.3156147 0.3237992 0.3701411 0.3764385 0.4512970 0.4583960 0.4773615 0.4780474 0.4824274 0.5631536 0.5999797 0.6360246 0.6763449 0.7751274 0.8269551 0.8798069 0.9079166 0.9328466 0.9742423 1.0119160 1.0283672 1.0724384 1.0917396 1.1406367 1.1591338 1.1824002 1.1981651 1.2136027 1.2548171 1.2767196 1.2848207 1.3075357 1.3385364 1.4301466 1.4504893 1.5028430 1.6298230 1.6924546 1.7221334 1.7614886 1.7897197 1.8141413 1.8258220 1.8873217 1.9137944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.18000 0.76000 3515 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851700 -3.3834161 -3.3815935 -3.3798574 -3.3765712 -3.3758029 -2.0032610 -2.0032476 -2.0031817 -2.0031726 -2.0031382 -2.0030628 -2.0022993 -2.0022792 -2.0021572 -2.0021201 -1.4580310 -0.3931304 -0.3875718 -0.3727799 -0.2640549 -0.1915509 0.2318017 0.2774046 0.3039696 0.3156092 0.3240866 0.3697017 0.3769824 0.4519498 0.4580179 0.4780190 0.4783851 0.4821434 0.5619439 0.6031672 0.6327628 0.6767576 0.7764370 0.8241068 0.8817610 0.9128809 0.9251941 0.9749289 1.0178006 1.0208456 1.0812627 1.0871303 1.1368511 1.1681264 1.1838346 1.1926618 1.2114927 1.2540603 1.2770067 1.2846984 1.3079313 1.3369183 1.4387992 1.4464165 1.4977940 1.6296487 1.6929615 1.7192307 1.7593825 1.7880514 1.8140864 1.8314182 1.8982862 1.9013507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.36000 0.76000 3516 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836177 -3.3835396 -3.3814856 -3.3814085 -3.3764132 -3.3759555 -2.0033301 -2.0032806 -2.0031967 -2.0031637 -2.0031179 -2.0030362 -2.0022952 -2.0022627 -2.0021593 -2.0021162 -1.4567792 -0.4259731 -0.3800638 -0.3518836 -0.2396204 -0.2086789 0.2303860 0.2704623 0.3077746 0.3170728 0.3283790 0.3505979 0.3945955 0.4425444 0.4559346 0.4571093 0.4604518 0.4680048 0.5601058 0.6199687 0.6573638 0.6598453 0.7607530 0.8352843 0.8934251 0.9151447 0.9544887 0.9579357 0.9894880 1.0646279 1.0758538 1.0893400 1.1121439 1.1410904 1.1586456 1.2133560 1.2301351 1.2703870 1.2912207 1.2918664 1.3136844 1.3531626 1.4643929 1.4993285 1.5229717 1.6232667 1.6587999 1.6945115 1.7479430 1.8140933 1.8327637 1.8618064 1.9143973 1.9619616 1.9956064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 0.76000 3517 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836162 -3.3832507 -3.3817769 -3.3814128 -3.3763817 -3.3759862 -2.0033269 -2.0032973 -2.0032001 -2.0031627 -2.0030936 -2.0030274 -2.0022961 -2.0022669 -2.0021701 -2.0021102 -1.4565337 -0.4286257 -0.3784739 -0.3518177 -0.2356117 -0.2108202 0.2263279 0.2687488 0.3100691 0.3185419 0.3300734 0.3485073 0.3986306 0.4407505 0.4522788 0.4538690 0.4591111 0.4663381 0.5605112 0.6230248 0.6531071 0.6586072 0.7572535 0.8337157 0.9023871 0.9070849 0.9489937 0.9682846 0.9890785 1.0651807 1.0711913 1.0935503 1.1155779 1.1521024 1.1687012 1.2161076 1.2211278 1.2693798 1.2921148 1.2945078 1.3124854 1.3719322 1.4671462 1.4865156 1.5325332 1.6172814 1.6498224 1.6998773 1.7442589 1.8125516 1.8251112 1.8640499 1.9014306 1.9627625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 666.695 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.40000 0.76000 3518 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836486 -3.3829166 -3.3821130 -3.3813843 -3.3763479 -3.3760180 -2.0033213 -2.0033019 -2.0031971 -2.0031620 -2.0030823 -2.0030271 -2.0022967 -2.0022712 -2.0021616 -2.0021033 -1.4562812 -0.4306860 -0.3769831 -0.3523004 -0.2321123 -0.2123137 0.2222792 0.2656626 0.3133803 0.3205239 0.3313037 0.3471988 0.4024960 0.4370656 0.4505991 0.4511071 0.4573658 0.4647302 0.5616798 0.6235273 0.6479058 0.6574461 0.7532977 0.8340108 0.9001547 0.9082918 0.9463605 0.9726976 0.9944904 1.0579301 1.0786994 1.0997278 1.1148909 1.1685669 1.1773146 1.2130672 1.2182920 1.2681342 1.2932291 1.2975338 1.3133655 1.3886555 1.4575531 1.4800279 1.5474031 1.6116323 1.6416566 1.7071456 1.7365376 1.7896905 1.8299180 1.8548340 1.9037538 1.9658300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.42000 0.76000 3519 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836835 -3.3825739 -3.3824595 -3.3813527 -3.3763139 -3.3760508 -2.0033224 -2.0033142 -2.0032006 -2.0031616 -2.0030618 -2.0030291 -2.0023014 -2.0022769 -2.0021603 -2.0021046 -1.4560261 -0.4321266 -0.3756482 -0.3532962 -0.2294986 -0.2128292 0.2186495 0.2614779 0.3171395 0.3230101 0.3319369 0.3466660 0.4059426 0.4321768 0.4488757 0.4505312 0.4551374 0.4634391 0.5629728 0.6220379 0.6430193 0.6544857 0.7495765 0.8361765 0.8953517 0.9064455 0.9517010 0.9726683 1.0008835 1.0592466 1.0878199 1.0976334 1.1216419 1.1800305 1.1844590 1.2094508 1.2198194 1.2664214 1.2938819 1.3004463 1.3163088 1.3988934 1.4441370 1.4823653 1.5613322 1.6085130 1.6359417 1.7070992 1.7306052 1.7638165 1.8332587 1.8404612 1.9120971 1.9754032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 0.76000 3520 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837189 -3.3828088 -3.3822275 -3.3813211 -3.3762794 -3.3760836 -2.0033258 -2.0033144 -2.0031956 -2.0031491 -2.0030537 -2.0030277 -2.0022908 -2.0022799 -2.0021595 -2.0021026 -1.4557726 -0.4329316 -0.3745154 -0.3547707 -0.2280165 -0.2121701 0.2157469 0.2566280 0.3206669 0.3258980 0.3320792 0.3467996 0.4086533 0.4270026 0.4477811 0.4508346 0.4526048 0.4626643 0.5635715 0.6195088 0.6384196 0.6492472 0.7466837 0.8400616 0.8893338 0.9034078 0.9600680 0.9719070 1.0086258 1.0671236 1.0918174 1.0981851 1.1298575 1.1831631 1.1902620 1.2133619 1.2210322 1.2640235 1.2943740 1.3028734 1.3210845 1.4023058 1.4311269 1.4953410 1.5692418 1.6069888 1.6371559 1.6909820 1.7328057 1.7393244 1.8269564 1.8369808 1.9179253 1.9916440 1.9992135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.46000 0.76000 3521 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837540 -3.3831556 -3.3818848 -3.3812895 -3.3762451 -3.3761168 -2.0033287 -2.0033145 -2.0031944 -2.0031646 -2.0030413 -2.0030256 -2.0022917 -2.0022816 -2.0021706 -2.0021002 -1.4555246 -0.4330961 -0.3736167 -0.3566920 -0.2274795 -0.2105755 0.2137929 0.2515047 0.3235624 0.3284666 0.3323620 0.3473897 0.4103336 0.4219823 0.4474807 0.4500032 0.4516804 0.4624638 0.5626853 0.6166797 0.6334950 0.6424789 0.7449182 0.8455990 0.8797441 0.9057440 0.9589627 0.9811057 1.0184972 1.0755421 1.0880746 1.1093107 1.1325682 1.1864739 1.1942221 1.2183413 1.2218403 1.2610762 1.2939618 1.3034669 1.3269748 1.4074487 1.4169495 1.5162693 1.5711715 1.6038236 1.6468120 1.6684542 1.7152733 1.7375449 1.8165306 1.8415770 1.9214148 1.9964786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1973.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.76000 3522 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837885 -3.3834940 -3.3815506 -3.3812587 -3.3762115 -3.3761490 -2.0033302 -2.0033153 -2.0031929 -2.0031758 -2.0030289 -2.0030129 -2.0022933 -2.0022808 -2.0021729 -2.0020914 -1.4552860 -0.4326260 -0.3729667 -0.3590307 -0.2274249 -0.2085600 0.2129330 0.2464121 0.3255538 0.3294739 0.3339539 0.3482469 0.4108843 0.4173657 0.4455099 0.4507671 0.4521977 0.4628114 0.5599410 0.6128862 0.6277566 0.6361551 0.7443607 0.8524282 0.8706986 0.9108670 0.9546445 0.9948390 1.0291996 1.0745992 1.0954349 1.1197777 1.1299867 1.1905596 1.1992495 1.2202080 1.2219343 1.2584213 1.2916397 1.3030786 1.3348479 1.4009412 1.4203869 1.5389378 1.5700608 1.6022537 1.6379347 1.6648210 1.6976846 1.7380875 1.8090331 1.8478890 1.9236123 1.9928599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.76000 3523 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838219 -3.3838208 -3.3812293 -3.3812290 -3.3761801 -3.3761798 -2.0033547 -2.0033202 -2.0032031 -2.0031730 -2.0030122 -2.0030071 -2.0022906 -2.0022801 -2.0021636 -2.0020896 -1.4550601 -0.4315374 -0.3725618 -0.3617589 -0.2274967 -0.2065294 0.2132391 0.2415732 0.3260502 0.3300518 0.3360570 0.3492459 0.4103191 0.4134566 0.4426117 0.4526478 0.4537716 0.4636123 0.5556089 0.6056428 0.6230619 0.6311561 0.7451171 0.8564880 0.8685748 0.9157485 0.9524224 1.0091385 1.0376688 1.0713465 1.1073621 1.1201759 1.1353194 1.1888420 1.2061075 1.2196355 1.2209469 1.2573862 1.2875274 1.3032119 1.3452944 1.3841992 1.4397448 1.5548306 1.5663928 1.6094956 1.6160458 1.6609165 1.6995375 1.7355272 1.8040802 1.8556638 1.9244617 1.9882180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.76000 3524 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841283 -3.3838529 -3.3812012 -3.3809267 -3.3762089 -3.3761491 -2.0033354 -2.0033197 -2.0031962 -2.0031723 -2.0030071 -2.0030012 -2.0022881 -2.0022781 -2.0021637 -2.0020786 -1.4548502 -0.4298572 -0.3723806 -0.3648480 -0.2275270 -0.2046944 0.2147101 0.2371482 0.3253109 0.3305909 0.3379305 0.3502596 0.4081953 0.4111363 0.4397438 0.4533324 0.4574377 0.4647608 0.5503842 0.5949859 0.6198670 0.6268303 0.7474844 0.8543078 0.8774893 0.9183570 0.9539192 1.0228732 1.0397724 1.0730899 1.1117137 1.1234591 1.1454174 1.1820999 1.2074252 1.2179963 1.2241906 1.2587461 1.2836731 1.3044194 1.3523638 1.3731959 1.4620623 1.5560517 1.5598992 1.6015618 1.6305809 1.6457190 1.7161464 1.7305821 1.8013007 1.8641098 1.9224873 1.9810536 1.9939888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.76000 3525 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844126 -3.3838817 -3.3811754 -3.3806494 -3.3762359 -3.3761213 -2.0033435 -2.0033222 -2.0031965 -2.0031726 -2.0030079 -2.0029923 -2.0023089 -2.0022924 -2.0021705 -2.0020892 -1.4546589 -0.4276228 -0.3723896 -0.3682659 -0.2274694 -0.2031362 0.2172644 0.2332446 0.3240932 0.3303261 0.3396368 0.3511598 0.4052361 0.4100145 0.4370445 0.4541077 0.4613127 0.4661747 0.5450256 0.5832310 0.6159378 0.6230062 0.7518245 0.8533176 0.8891082 0.9193476 0.9584002 1.0297653 1.0412254 1.0788942 1.1085754 1.1360515 1.1502832 1.1760528 1.2048645 1.2156318 1.2276673 1.2620200 1.2811253 1.3060113 1.3400610 1.3835729 1.4825622 1.5422337 1.5564334 1.5995443 1.6289351 1.6602572 1.7243348 1.7343214 1.8003590 1.8721354 1.9168833 1.9669330 1.9745742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.76000 3526 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846698 -3.3839074 -3.3811526 -3.3803985 -3.3762599 -3.3760968 -2.0033560 -2.0033240 -2.0031956 -2.0031727 -2.0030081 -2.0029853 -2.0023130 -2.0022885 -2.0021709 -2.0020901 -1.4544886 -0.4248826 -0.3725908 -0.3719282 -0.2273363 -0.2018645 0.2207249 0.2299467 0.3226210 0.3292055 0.3411448 0.3518939 0.4025060 0.4092586 0.4345408 0.4550524 0.4646631 0.4679888 0.5402144 0.5717768 0.6101250 0.6198074 0.7582954 0.8547127 0.8989677 0.9224241 0.9636881 1.0242232 1.0507077 1.0840128 1.1077322 1.1445747 1.1485270 1.1799623 1.2018983 1.2127263 1.2277121 1.2672410 1.2808061 1.3076261 1.3233201 1.3993694 1.4928721 1.5315887 1.5549332 1.6040286 1.6188463 1.6876961 1.7199950 1.7508376 1.8017259 1.8781304 1.9080401 1.9450621 1.9533788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.76000 3527 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848937 -3.3839301 -3.3811322 -3.3801791 -3.3762811 -3.3760745 -2.0033622 -2.0033207 -2.0031936 -2.0031639 -2.0030026 -2.0029631 -2.0023024 -2.0022925 -2.0021678 -2.0020778 -1.4543413 -0.4216990 -0.3759729 -0.3727501 -0.2271633 -0.2008570 0.2246028 0.2275259 0.3208181 0.3276912 0.3422357 0.3525382 0.4001820 0.4087985 0.4322111 0.4561559 0.4668524 0.4703570 0.5364811 0.5614091 0.6027370 0.6170657 0.7666807 0.8575945 0.9038133 0.9310220 0.9680588 1.0182047 1.0564327 1.0872661 1.1082967 1.1395348 1.1588248 1.1870341 1.1985960 1.2094241 1.2237990 1.2742956 1.2826280 1.3041382 1.3142098 1.4105750 1.4887736 1.5283852 1.5605557 1.6050370 1.6222758 1.7000821 1.7299868 1.7639744 1.8065420 1.8785231 1.8967484 1.9211315 1.9366186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.76000 3528 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850827 -3.3839490 -3.3811155 -3.3799958 -3.3762986 -3.3760564 -2.0033822 -2.0033151 -2.0031958 -2.0031686 -2.0030198 -2.0029608 -2.0023257 -2.0023175 -2.0021704 -2.0020853 -1.4542187 -0.4181524 -0.3801229 -0.3730323 -0.2269876 -0.2000797 0.2246663 0.2298677 0.3185321 0.3263443 0.3427195 0.3532143 0.3982752 0.4086480 0.4300244 0.4573621 0.4681735 0.4726294 0.5340845 0.5527178 0.5945035 0.6146967 0.7764118 0.8602999 0.9064428 0.9416558 0.9709021 1.0152384 1.0543468 1.0894605 1.1105180 1.1409402 1.1636161 1.1895446 1.1973796 1.2078061 1.2179698 1.2808889 1.2859631 1.2942590 1.3169172 1.4113126 1.4818450 1.5280310 1.5691144 1.6056156 1.6363434 1.6988749 1.7508224 1.7723123 1.8152737 1.8671220 1.8824030 1.9071762 1.9268598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.62000 0.76000 3529 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839642 -3.3811019 -3.3798491 -3.3763126 -3.3760418 -2.0033623 -2.0033141 -2.0031941 -2.0031691 -2.0030255 -2.0029531 -2.0023257 -2.0023025 -2.0021751 -2.0020798 -1.4541220 -0.4143545 -0.3843713 -0.3733023 -0.2268361 -0.1995014 0.2231716 0.2342501 0.3158785 0.3254688 0.3426213 0.3539471 0.3967924 0.4087823 0.4280121 0.4585815 0.4690571 0.4742352 0.5327754 0.5463972 0.5862200 0.6127464 0.7866773 0.8611210 0.9101915 0.9495639 0.9732317 1.0140893 1.0494978 1.0911256 1.1145720 1.1466454 1.1584199 1.1895810 1.1971930 1.2063376 1.2172843 1.2780842 1.2888899 1.2973726 1.3228436 1.4022284 1.4742754 1.5334177 1.5739298 1.6117328 1.6520399 1.7000923 1.7655295 1.7765562 1.8228638 1.8464619 1.8725448 1.9032145 1.9252684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.76000 3530 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3839754 -3.3810923 -3.3797430 -3.3763224 -3.3760316 -2.0033569 -2.0033202 -2.0031917 -2.0031673 -2.0030263 -2.0029506 -2.0023413 -2.0022962 -2.0021752 -2.0020790 -1.4540522 -0.4104985 -0.3885375 -0.3735244 -0.2267244 -0.1990998 0.2220934 0.2381142 0.3133201 0.3250279 0.3421886 0.3546207 0.3957282 0.4091086 0.4262849 0.4596688 0.4696287 0.4751358 0.5316098 0.5433169 0.5787517 0.6112933 0.7963652 0.8595534 0.9150766 0.9543887 0.9759663 1.0077171 1.0533382 1.0926319 1.1151670 1.1466717 1.1556053 1.1884670 1.1949371 1.2041496 1.2222042 1.2712737 1.2913500 1.3067294 1.3302223 1.3892808 1.4649816 1.5424127 1.5752469 1.6197180 1.6663915 1.7064136 1.7717432 1.7773110 1.8162183 1.8289480 1.8753365 1.9044821 1.9313672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.76000 3531 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854078 -3.3839823 -3.3810861 -3.3796795 -3.3763291 -3.3760254 -2.0033733 -2.0033207 -2.0031935 -2.0031758 -2.0030106 -2.0029473 -2.0023538 -2.0023000 -2.0021670 -2.0020830 -1.4540101 -0.4070502 -0.3921668 -0.3736699 -0.2266575 -0.1988623 0.2214603 0.2407894 0.3114485 0.3248592 0.3417495 0.3550905 0.3950831 0.4094507 0.4250663 0.4604391 0.4699481 0.4755023 0.5302292 0.5431207 0.5731990 0.6103933 0.8038177 0.8568893 0.9189915 0.9592040 0.9782579 0.9967638 1.0668789 1.0937353 1.1059863 1.1409667 1.1635941 1.1858711 1.1895462 1.2051130 1.2269534 1.2661500 1.2928314 1.3153420 1.3368840 1.3776930 1.4570202 1.5500963 1.5750438 1.6249659 1.6804491 1.7115819 1.7713569 1.7790201 1.8030700 1.8155552 1.8855440 1.9046351 1.9461020 1.9973216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 797.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 0.76000 3532 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854302 -3.3839845 -3.3810838 -3.3796574 -3.3763311 -3.3760233 -2.0033701 -2.0033146 -2.0031901 -2.0031794 -2.0030093 -2.0029452 -2.0023543 -2.0022898 -2.0021666 -2.0020819 -1.4539960 -0.4053994 -0.3938771 -0.3737203 -0.2266355 -0.1987836 0.2212527 0.2417517 0.3107578 0.3248218 0.3415702 0.3552593 0.3948706 0.4096001 0.4246180 0.4607228 0.4700499 0.4756001 0.5296018 0.5435125 0.5710456 0.6100894 0.8067478 0.8555276 0.9203699 0.9624604 0.9793963 0.9904567 1.0791854 1.0934464 1.0952558 1.1399600 1.1685101 1.1826208 1.1879447 1.2057812 1.2289790 1.2641775 1.2934314 1.3191912 1.3397072 1.3727407 1.4538414 1.5531326 1.5747170 1.6265297 1.6891337 1.7105935 1.7719110 1.7801600 1.7968745 1.8098120 1.8913822 1.9032177 1.9590111 1.9842079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.14000 0.78000 3533 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851033 -3.3835745 -3.3814329 -3.3799193 -3.3765822 -3.3757934 -2.0032524 -2.0032453 -2.0031924 -2.0031566 -2.0031460 -2.0030558 -2.0023216 -2.0022781 -2.0021628 -2.0021230 -1.4582550 -0.3941176 -0.3888105 -0.3685828 -0.2668245 -0.1911079 0.2316509 0.2773005 0.3096968 0.3139786 0.3226562 0.3692464 0.3765935 0.4519583 0.4596361 0.4783332 0.4792340 0.4848512 0.5642407 0.5987732 0.6419708 0.6808682 0.7691875 0.8326958 0.8759046 0.9093695 0.9384801 0.9736751 1.0038714 1.0251420 1.0684695 1.0904790 1.1358063 1.1498530 1.1743078 1.1987527 1.2141023 1.2506832 1.2781309 1.2855548 1.3027493 1.3372141 1.4188565 1.4637328 1.5165792 1.6270433 1.6943552 1.7153810 1.7530321 1.7895812 1.8023325 1.8158834 1.8892550 1.9258059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.16000 0.78000 3534 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851469 -3.3835699 -3.3814364 -3.3798754 -3.3765862 -3.3757892 -2.0032437 -2.0032387 -2.0031784 -2.0031497 -2.0031380 -2.0030538 -2.0023188 -2.0022768 -2.0021622 -2.0021233 -1.4582943 -0.3929445 -0.3874395 -0.3709851 -0.2675752 -0.1905246 0.2309178 0.2776905 0.3096041 0.3138143 0.3232914 0.3683609 0.3777681 0.4530524 0.4590158 0.4793696 0.4799120 0.4848271 0.5617251 0.6047333 0.6358235 0.6818239 0.7713714 0.8276224 0.8800138 0.9147258 0.9284972 0.9748446 1.0049554 1.0199753 1.0793845 1.0880307 1.1321369 1.1556967 1.1813293 1.1937690 1.2089707 1.2489873 1.2784429 1.2859925 1.3038838 1.3346480 1.4329998 1.4566496 1.5075145 1.6261271 1.6960792 1.7113024 1.7498709 1.7860261 1.8054627 1.8210916 1.8999278 1.9147821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.34000 0.78000 3535 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837541 -3.3836808 -3.3813429 -3.3812703 -3.3764441 -3.3759261 -2.0033312 -2.0032767 -2.0031960 -2.0031639 -2.0031356 -2.0030420 -2.0023310 -2.0022591 -2.0021729 -2.0021191 -1.4570316 -0.4228996 -0.3816062 -0.3522534 -0.2438679 -0.2065005 0.2340220 0.2725598 0.3056061 0.3158826 0.3265109 0.3531479 0.3906240 0.4437717 0.4603003 0.4604251 0.4617951 0.4692917 0.5596053 0.6156519 0.6589490 0.6642635 0.7637394 0.8389121 0.8849907 0.9253495 0.9520525 0.9561951 0.9947573 1.0547791 1.0800498 1.0926147 1.0980584 1.1341811 1.1469569 1.2098144 1.2389381 1.2716710 1.2893107 1.2896317 1.3152179 1.3351186 1.4523810 1.5128718 1.5297048 1.6327384 1.6681661 1.6920675 1.7455983 1.8006865 1.8449555 1.8525131 1.9253151 1.9653447 1.9784715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1216.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.36000 0.78000 3536 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837548 -3.3833993 -3.3816263 -3.3812736 -3.3764128 -3.3759560 -2.0033314 -2.0032823 -2.0031990 -2.0031652 -2.0031244 -2.0030392 -2.0023170 -2.0022648 -2.0021658 -2.0021190 -1.4567615 -0.4259196 -0.3798834 -0.3521578 -0.2393099 -0.2090231 0.2300351 0.2718660 0.3063572 0.3172255 0.3282320 0.3510655 0.3945703 0.4420964 0.4564194 0.4571458 0.4603828 0.4675724 0.5590829 0.6197552 0.6543812 0.6619867 0.7616512 0.8376600 0.8941561 0.9167963 0.9475367 0.9660130 0.9923242 1.0611116 1.0676479 1.0941277 1.1055157 1.1433601 1.1587390 1.2130184 1.2300234 1.2716248 1.2907546 1.2921577 1.3135745 1.3533829 1.4654799 1.5013641 1.5235235 1.6287205 1.6597095 1.6980033 1.7470882 1.8065802 1.8356160 1.8593596 1.9138017 1.9583561 1.9961883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 878.446 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.38000 0.78000 3537 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837866 -3.3830705 -3.3819569 -3.3812449 -3.3763804 -3.3759872 -2.0033272 -2.0032979 -2.0031978 -2.0031617 -2.0030837 -2.0030255 -2.0023143 -2.0022656 -2.0021745 -2.0021097 -1.4564805 -0.4283755 -0.3782134 -0.3526139 -0.2349754 -0.2111627 0.2256812 0.2694064 0.3087656 0.3190849 0.3297291 0.3496700 0.3984286 0.4389261 0.4539869 0.4542378 0.4586032 0.4657845 0.5595614 0.6214940 0.6486021 0.6602095 0.7585178 0.8376061 0.9028790 0.9093912 0.9424015 0.9720808 0.9959680 1.0560690 1.0704421 1.0934021 1.1120108 1.1602428 1.1695687 1.2156899 1.2211301 1.2711833 1.2918662 1.2953849 1.3140203 1.3723873 1.4669719 1.4866959 1.5289110 1.6231498 1.6519163 1.7070311 1.7452145 1.8045607 1.8252098 1.8604185 1.9031677 1.9617481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.40000 0.78000 3538 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838214 -3.3827312 -3.3822997 -3.3812141 -3.3763467 -3.3760195 -2.0033259 -2.0033075 -2.0032026 -2.0031600 -2.0030679 -2.0030238 -2.0023172 -2.0022681 -2.0021740 -2.0021093 -1.4561937 -0.4302340 -0.3766571 -0.3535813 -0.2311668 -0.2126639 0.2214709 0.2653357 0.3123693 0.3214257 0.3308902 0.3488907 0.4020030 0.4344604 0.4515037 0.4533482 0.4563780 0.4641286 0.5605027 0.6211087 0.6427202 0.6574949 0.7550229 0.8387800 0.9025478 0.9070201 0.9443110 0.9728826 1.0014818 1.0536184 1.0805408 1.0886055 1.1216592 1.1754954 1.1796978 1.2132243 1.2178204 1.2701806 1.2927923 1.2985567 1.3163276 1.3893871 1.4549075 1.4794519 1.5412139 1.6186980 1.6445899 1.7125816 1.7426678 1.7860459 1.8232898 1.8486490 1.9075814 1.9690401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.78000 3539 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838569 -3.3826487 -3.3823860 -3.3811825 -3.3763118 -3.3760527 -2.0033230 -2.0033181 -2.0031973 -2.0031733 -2.0030600 -2.0030264 -2.0022973 -2.0022742 -2.0021709 -2.0021038 -1.4559057 -0.4314729 -0.3752681 -0.3550200 -0.2282705 -0.2131906 0.2177883 0.2602469 0.3163192 0.3241862 0.3316987 0.3486623 0.4050389 0.4294569 0.4497409 0.4528636 0.4541417 0.4628597 0.5611701 0.6192210 0.6371503 0.6530281 0.7518928 0.8410962 0.8952287 0.9069350 0.9525828 0.9722342 1.0074637 1.0588589 1.0825932 1.0924058 1.1314051 1.1831230 1.1890396 1.2106605 1.2194959 1.2687653 1.2936918 1.3016228 1.3207374 1.4005808 1.4394642 1.4815116 1.5535422 1.6167224 1.6393567 1.7073186 1.7436964 1.7608019 1.8250995 1.8342913 1.9149884 1.9823184 1.9993124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.44000 0.78000 3540 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838923 -3.3829983 -3.3820408 -3.3811515 -3.3762776 -3.3760854 -2.0033295 -2.0033206 -2.0031947 -2.0031712 -2.0030512 -2.0030267 -2.0022922 -2.0022798 -2.0021718 -2.0021033 -1.4556211 -0.4320813 -0.3740889 -0.3568936 -0.2265792 -0.2125043 0.2149146 0.2546888 0.3199273 0.3270467 0.3323430 0.3489064 0.4072427 0.4244391 0.4487069 0.4507580 0.4537932 0.4621824 0.5607571 0.6164552 0.6319256 0.6467514 0.7496544 0.8447079 0.8850036 0.9099230 0.9553508 0.9790921 1.0154295 1.0660344 1.0796356 1.1043150 1.1371430 1.1867220 1.1937803 1.2148488 1.2207225 1.2666717 1.2939465 1.3037005 1.3267760 1.4067413 1.4240570 1.4950669 1.5616798 1.6149751 1.6406738 1.6917021 1.7336544 1.7477352 1.8213515 1.8302542 1.9198787 1.9972373 1.9989660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.46000 0.78000 3541 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839278 -3.3833413 -3.3817021 -3.3811201 -3.3762431 -3.3761183 -2.0033310 -2.0033224 -2.0032000 -2.0031770 -2.0030296 -2.0030258 -2.0022935 -2.0022797 -2.0021720 -2.0020986 -1.4553446 -0.4320589 -0.3731469 -0.3591693 -0.2259117 -0.2108413 0.2130478 0.2490576 0.3228751 0.3290286 0.3335376 0.3495306 0.4084204 0.4197010 0.4463670 0.4506626 0.4538436 0.4621827 0.5586984 0.6125761 0.6271529 0.6395167 0.7485585 0.8497437 0.8752115 0.9145248 0.9529140 0.9930221 1.0252418 1.0664449 1.0860798 1.1162879 1.1356265 1.1901288 1.1984756 1.2184991 1.2217545 1.2645630 1.2928753 1.3040538 1.3342738 1.4075261 1.4160014 1.5167697 1.5652287 1.6110593 1.6494136 1.6714046 1.7109164 1.7468656 1.8132887 1.8365775 1.9228310 1.9944767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 877.281 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.48000 0.78000 3542 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839618 -3.3836751 -3.3813733 -3.3810900 -3.3762104 -3.3761496 -2.0033401 -2.0033217 -2.0032009 -2.0031715 -2.0030157 -2.0030094 -2.0022872 -2.0022794 -2.0021666 -2.0020912 -1.4550800 -0.4314161 -0.3724519 -0.3618166 -0.2257545 -0.2087692 0.2123125 0.2436248 0.3249612 0.3296076 0.3356193 0.3504340 0.4085758 0.4154382 0.4431583 0.4526744 0.4538410 0.4627788 0.5549727 0.6060768 0.6234608 0.6326003 0.7487542 0.8547975 0.8695205 0.9178755 0.9524037 1.0081672 1.0349291 1.0642645 1.0979983 1.1255818 1.1312512 1.1911724 1.2047616 1.2200156 1.2213259 1.2632619 1.2898929 1.3039948 1.3441614 1.3899358 1.4320989 1.5406633 1.5658518 1.6084433 1.6411171 1.6685372 1.6926512 1.7428160 1.8082261 1.8451680 1.9243249 1.9908511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 619.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.50000 0.78000 3543 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839942 -3.3839931 -3.3810615 -3.3810611 -3.3761796 -3.3761792 -2.0033588 -2.0033236 -2.0032007 -2.0031740 -2.0030054 -2.0029944 -2.0022885 -2.0022789 -2.0021592 -2.0020874 -1.4548313 -0.4301735 -0.3719962 -0.3648070 -0.2257252 -0.2067201 0.2127582 0.2385768 0.3258079 0.3298527 0.3376884 0.3514887 0.4078256 0.4118847 0.4399642 0.4538008 0.4558219 0.4637929 0.5500595 0.5964783 0.6206455 0.6266330 0.7505153 0.8552656 0.8734975 0.9183262 0.9556887 1.0230727 1.0401236 1.0662352 1.1106335 1.1198221 1.1402858 1.1873469 1.2079604 1.2185418 1.2232638 1.2636240 1.2858753 1.3048453 1.3544779 1.3742988 1.4531714 1.5589358 1.5641629 1.6127311 1.6207667 1.6631437 1.6954547 1.7364933 1.8053487 1.8547726 1.9230385 1.9862244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.78000 3544 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842900 -3.3840241 -3.3810347 -3.3807711 -3.3762071 -3.3761501 -2.0033512 -2.0033239 -2.0031931 -2.0031733 -2.0029997 -2.0029878 -2.0023074 -2.0022927 -2.0021660 -2.0020916 -1.4546019 -0.4283624 -0.3717562 -0.3681103 -0.2256574 -0.2049020 0.2143589 0.2340372 0.3254100 0.3300923 0.3394015 0.3525490 0.4061545 0.4094406 0.4369550 0.4539623 0.4594290 0.4650793 0.5446509 0.5851751 0.6171755 0.6216359 0.7542340 0.8543281 0.8836669 0.9172251 0.9611093 1.0369340 1.0389330 1.0729472 1.1119477 1.1256439 1.1487863 1.1799690 1.2071741 1.2165030 1.2265694 1.2661791 1.2829336 1.3066342 1.3466594 1.3792420 1.4754733 1.5574667 1.5662352 1.6036207 1.6337854 1.6470530 1.7122698 1.7293249 1.8040483 1.8642807 1.9177844 1.9771138 1.9878101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.54000 0.78000 3545 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845617 -3.3840517 -3.3810100 -3.3805065 -3.3762327 -3.3761231 -2.0033556 -2.0033228 -2.0031928 -2.0031684 -2.0029999 -2.0029794 -2.0023090 -2.0022879 -2.0021658 -2.0020859 -1.4543948 -0.4260241 -0.3718127 -0.3715767 -0.2255119 -0.2033846 0.2170070 0.2300864 0.3243300 0.3297997 0.3408288 0.3534900 0.4038845 0.4080777 0.4341821 0.4543554 0.4629236 0.4666724 0.5394063 0.5735538 0.6117774 0.6177232 0.7601682 0.8553960 0.8944872 0.9175690 0.9664181 1.0335248 1.0500816 1.0787478 1.1101925 1.1383292 1.1496610 1.1772898 1.2050422 1.2142294 1.2272499 1.2707550 1.2818403 1.3088038 1.3293612 1.3955145 1.4938460 1.5471879 1.5658756 1.5998984 1.6322600 1.6610194 1.7207397 1.7316357 1.8042010 1.8724977 1.9087997 1.9587821 1.9688953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.985 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.78000 3546 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848022 -3.3840760 -3.3809885 -3.3802708 -3.3762550 -3.3760991 -2.0033559 -2.0033123 -2.0031817 -2.0031579 -2.0029863 -2.0029588 -2.0022936 -2.0022770 -2.0021556 -2.0020673 -1.4542126 -0.4232117 -0.3755368 -0.3717516 -0.2253066 -0.2021695 0.2204991 0.2267754 0.3228621 0.3288432 0.3419939 0.3542810 0.4016977 0.4072851 0.4316385 0.4550338 0.4654820 0.4688700 0.5348921 0.5625378 0.6047320 0.6144717 0.7682024 0.8583481 0.9013259 0.9236117 0.9703421 1.0275491 1.0593495 1.0815948 1.1117439 1.1434472 1.1509366 1.1830184 1.2022360 1.2112803 1.2243637 1.2772170 1.2830763 1.3087076 1.3162996 1.4102389 1.5004876 1.5396220 1.5675304 1.6039797 1.6228615 1.6869065 1.7182990 1.7473417 1.8063696 1.8772087 1.8981508 1.9344920 1.9511326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.58000 0.78000 3547 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850095 -3.3840971 -3.3809698 -3.3800691 -3.3762745 -3.3760789 -2.0033636 -2.0033121 -2.0031783 -2.0031590 -2.0029961 -2.0029421 -2.0023149 -2.0022978 -2.0021636 -2.0020660 -1.4540575 -0.4199929 -0.3795630 -0.3719040 -0.2250792 -0.2012272 0.2237081 0.2249527 0.3210198 0.3275490 0.3428005 0.3549629 0.3998337 0.4068721 0.4293023 0.4559729 0.4669324 0.4714179 0.5315042 0.5527791 0.5967653 0.6116385 0.7778157 0.8620150 0.9041318 0.9348163 0.9725663 1.0221463 1.0618155 1.0833642 1.1138157 1.1424798 1.1591645 1.1891735 1.1995441 1.2085786 1.2183336 1.2834578 1.2863905 1.2979661 1.3184535 1.4176091 1.4958758 1.5369603 1.5734439 1.6077733 1.6257983 1.6971198 1.7311953 1.7600871 1.8112611 1.8739113 1.8867509 1.9129169 1.9370126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.60000 0.78000 3548 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851799 -3.3841143 -3.3809550 -3.3799044 -3.3762904 -3.3760632 -2.0033875 -2.0033109 -2.0031857 -2.0031666 -2.0030089 -2.0029507 -2.0023242 -2.0023090 -2.0021674 -2.0020800 -1.4539314 -0.4164559 -0.3837172 -0.3720909 -0.2248658 -0.2005199 0.2218784 0.2289721 0.3187997 0.3263450 0.3431813 0.3555999 0.3983414 0.4067823 0.4271672 0.4571115 0.4677879 0.4735193 0.5293121 0.5448812 0.5886100 0.6092616 0.7882061 0.8648554 0.9070499 0.9456773 0.9738528 1.0181034 1.0577115 1.0853600 1.1173691 1.1464875 1.1601855 1.1915961 1.1984680 1.2071926 1.2135899 1.2812807 1.2898303 1.2976762 1.3249661 1.4144849 1.4884990 1.5384666 1.5782714 1.6097585 1.6413203 1.6975604 1.7519318 1.7686253 1.8183111 1.8594546 1.8745794 1.9022332 1.9293716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.62000 0.78000 3549 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841280 -3.3809435 -3.3797783 -3.3763026 -3.3760504 -2.0033667 -2.0033184 -2.0031914 -2.0031722 -2.0030039 -2.0029499 -2.0023387 -2.0023056 -2.0021633 -2.0020803 -1.4538355 -0.4127334 -0.3878839 -0.3722712 -0.2246920 -0.2000149 0.2203726 0.2329564 0.3164389 0.3254665 0.3432047 0.3561850 0.3972245 0.4069487 0.4252948 0.4583276 0.4682718 0.4748849 0.5278374 0.5395830 0.5810610 0.6074154 0.7983371 0.8658032 0.9112574 0.9531473 0.9756743 1.0130390 1.0549731 1.0877040 1.1197566 1.1512427 1.1550901 1.1926377 1.1964044 1.2052926 1.2163757 1.2734467 1.2919172 1.3071167 1.3337697 1.4040106 1.4792592 1.5447483 1.5797077 1.6139309 1.6597698 1.7004416 1.7666335 1.7736119 1.8200846 1.8408746 1.8686593 1.9009271 1.9283875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.64000 0.78000 3550 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853972 -3.3841370 -3.3809357 -3.3796932 -3.3763108 -3.3760418 -2.0033674 -2.0033185 -2.0031902 -2.0031738 -2.0030052 -2.0029480 -2.0023559 -2.0023002 -2.0021647 -2.0020802 -1.4537710 -0.4090909 -0.3918135 -0.3724111 -0.2245725 -0.1996888 0.2193915 0.2361031 0.3144047 0.3249350 0.3430502 0.3566473 0.3964781 0.4072337 0.4238379 0.4594106 0.4684770 0.4755940 0.5263260 0.5373650 0.5750106 0.6061538 0.8068222 0.8650830 0.9153556 0.9584951 0.9778678 1.0039621 1.0608531 1.0899731 1.1137535 1.1479170 1.1605564 1.1900166 1.1933818 1.2054595 1.2217037 1.2667501 1.2936195 1.3166153 1.3428977 1.3918174 1.4695495 1.5523982 1.5791044 1.6181620 1.6767900 1.7060888 1.7736229 1.7768553 1.8080435 1.8259384 1.8758805 1.9023382 1.9354971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 665.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.66000 0.78000 3551 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854415 -3.3841416 -3.3809320 -3.3796502 -3.3763150 -3.3760382 -2.0033766 -2.0033251 -2.0031923 -2.0031765 -2.0030046 -2.0029455 -2.0023568 -2.0023001 -2.0021652 -2.0020826 -1.4537386 -0.4063112 -0.3947339 -0.3724872 -0.2245123 -0.1995285 0.2189094 0.2378558 0.3132163 0.3246908 0.3429115 0.3569035 0.3961034 0.4074520 0.4230175 0.4600709 0.4685194 0.4758599 0.5251435 0.5370871 0.5715269 0.6055134 0.8118751 0.8640167 0.9176114 0.9634056 0.9792088 0.9950307 1.0714545 1.0924689 1.1008730 1.1473061 1.1670260 1.1843978 1.1922057 1.2065845 1.2252866 1.2628583 1.2944564 1.3232509 1.3489744 1.3831956 1.4631404 1.5575331 1.5779822 1.6204095 1.6892599 1.7093808 1.7756306 1.7807412 1.7962842 1.8148457 1.8882297 1.8984401 1.9529099 1.9776846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1113.370 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.82000 0.14000 0.80000 3552 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851141 -3.3837202 -3.3812839 -3.3799046 -3.3766000 -3.3757769 -2.0032424 -2.0032350 -2.0031856 -2.0031556 -2.0031445 -2.0030580 -2.0023193 -2.0022729 -2.0021619 -2.0021244 -1.4585371 -0.3932633 -0.3873317 -0.3686351 -0.2709555 -0.1895795 0.2295726 0.2786751 0.3120542 0.3147203 0.3229280 0.3672122 0.3780993 0.4536929 0.4597508 0.4807588 0.4812527 0.4874674 0.5620976 0.6042779 0.6413250 0.6862614 0.7659352 0.8316220 0.8769938 0.9154545 0.9331424 0.9749071 0.9945304 1.0189800 1.0758575 1.0903403 1.1270589 1.1462737 1.1747099 1.1964767 1.2074331 1.2445098 1.2791901 1.2874888 1.2989501 1.3331901 1.4236148 1.4680865 1.5192817 1.6232474 1.6961166 1.7051771 1.7401081 1.7756236 1.7932910 1.8240897 1.9029430 1.9289931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.84000 0.16000 0.80000 3553 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851354 -3.3837171 -3.3812857 -3.3798825 -3.3766019 -3.3757742 -2.0032360 -2.0032324 -2.0031584 -2.0031569 -2.0031370 -2.0030449 -2.0023095 -2.0022734 -2.0021547 -2.0021236 -1.4585588 -0.3931458 -0.3860262 -0.3699600 -0.2713512 -0.1892890 0.2291468 0.2788720 0.3120674 0.3146208 0.3232733 0.3667634 0.3787284 0.4542493 0.4594183 0.4812905 0.4815902 0.4875617 0.5607755 0.6079125 0.6375294 0.6868221 0.7671283 0.8291326 0.8792217 0.9185980 0.9279474 0.9755597 0.9925703 1.0179491 1.0849692 1.0867437 1.1243716 1.1472510 1.1841434 1.1896641 1.2055837 1.2434556 1.2793790 1.2879015 1.2992356 1.3320996 1.4321845 1.4633822 1.5140452 1.6225463 1.6964831 1.7042971 1.7385837 1.7746851 1.7948595 1.8253612 1.9099275 1.9225222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.32000 0.80000 3554 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838854 -3.3838173 -3.3812037 -3.3811363 -3.3764740 -3.3758977 -2.0033287 -2.0032711 -2.0031949 -2.0031637 -2.0031422 -2.0030422 -2.0023291 -2.0022551 -2.0021716 -2.0021208 -1.4573046 -0.4194908 -0.3832294 -0.3526528 -0.2485935 -0.2039927 0.2371270 0.2735103 0.3054076 0.3148445 0.3247754 0.3556466 0.3867817 0.4450902 0.4626308 0.4641494 0.4646033 0.4706743 0.5603101 0.6104868 0.6617835 0.6686641 0.7647362 0.8417338 0.8781037 0.9354072 0.9466231 0.9579715 1.0011256 1.0456179 1.0823502 1.0869877 1.0950218 1.1292854 1.1340012 1.2061567 1.2471529 1.2718746 1.2864446 1.2874363 1.3171144 1.3195319 1.4351833 1.5217343 1.5487420 1.6385607 1.6763869 1.6895306 1.7393345 1.7901035 1.8416874 1.8527812 1.9200862 1.9588755 1.9864876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.34000 0.80000 3555 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838875 -3.3835436 -3.3814790 -3.3811380 -3.3764436 -3.3759266 -2.0033324 -2.0032780 -2.0031962 -2.0031629 -2.0031299 -2.0030406 -2.0023124 -2.0022584 -2.0021657 -2.0021198 -1.4570138 -0.4228498 -0.3814131 -0.3525341 -0.2436854 -0.2067098 0.2336155 0.2741031 0.3040896 0.3160639 0.3263477 0.3536069 0.3906251 0.4434908 0.4603194 0.4605671 0.4618728 0.4688572 0.5588066 0.6152178 0.6566475 0.6659020 0.7646167 0.8414260 0.8858128 0.9265922 0.9451494 0.9650257 0.9971125 1.0514741 1.0712776 1.0877051 1.1026453 1.1353767 1.1474684 1.2097830 1.2389498 1.2729564 1.2891310 1.2898727 1.3151824 1.3356276 1.4529088 1.5142424 1.5310941 1.6376640 1.6694391 1.6960454 1.7446662 1.7945875 1.8474199 1.8513409 1.9236322 1.9577014 1.9821575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.36000 0.80000 3556 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839193 -3.3832222 -3.3818029 -3.3811105 -3.3764113 -3.3759570 -2.0033303 -2.0032830 -2.0031968 -2.0031621 -2.0031092 -2.0030372 -2.0023150 -2.0022662 -2.0021657 -2.0021165 -1.4567081 -0.4256787 -0.3796026 -0.3529720 -0.2388104 -0.2092133 0.2292328 0.2729310 0.3047183 0.3178095 0.3279351 0.3521994 0.3944359 0.4407039 0.4572889 0.4576319 0.4600959 0.4669541 0.5584835 0.6178385 0.6503576 0.6635925 0.7629034 0.8415145 0.8958336 0.9183056 0.9388321 0.9721267 0.9987865 1.0535902 1.0643800 1.0841943 1.1131550 1.1502172 1.1607751 1.2126795 1.2300498 1.2733337 1.2906297 1.2929829 1.3150444 1.3540644 1.4656997 1.5001212 1.5200168 1.6331618 1.6629921 1.7064796 1.7470726 1.7975356 1.8382826 1.8595696 1.9119128 1.9545478 1.9957116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 0.80000 3557 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839539 -3.3828876 -3.3821414 -3.3810809 -3.3763784 -3.3759888 -2.0033263 -2.0032934 -2.0032037 -2.0031702 -2.0030889 -2.0030366 -2.0023199 -2.0022680 -2.0021635 -2.0021123 -1.4563927 -0.4279362 -0.3778613 -0.3539202 -0.2341862 -0.2113339 0.2246325 0.2694329 0.3075066 0.3200288 0.3294423 0.3512852 0.3980729 0.4366561 0.4544171 0.4560756 0.4580529 0.4650344 0.5589158 0.6183808 0.6437842 0.6608117 0.7601704 0.8420683 0.9027519 0.9127096 0.9365155 0.9737449 1.0032088 1.0489611 1.0727825 1.0801143 1.1233187 1.1660431 1.1738916 1.2150427 1.2209545 1.2731459 1.2916396 1.2963685 1.3166691 1.3730178 1.4649986 1.4846708 1.5223888 1.6281964 1.6561984 1.7147585 1.7486976 1.7952116 1.8268951 1.8564897 1.9049162 1.9622217 1.9989939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.40000 0.80000 3558 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839892 -3.3825447 -3.3824882 -3.3810498 -3.3763443 -3.3760219 -2.0033299 -2.0033164 -2.0032020 -2.0031756 -2.0030669 -2.0030245 -2.0023198 -2.0022715 -2.0021836 -2.0021108 -1.4560729 -0.4295944 -0.3762481 -0.3553329 -0.2300922 -0.2128428 0.2203055 0.2642903 0.3115075 0.3226666 0.3307964 0.3507857 0.4013263 0.4318732 0.4521357 0.4543394 0.4566577 0.4633300 0.5594567 0.6171961 0.6375188 0.6567343 0.7571978 0.8430860 0.8994197 0.9116055 0.9430287 0.9726692 1.0075509 1.0514166 1.0725435 1.0878949 1.1334056 1.1771064 1.1874049 1.2135102 1.2172088 1.2724482 1.2925566 1.2999979 1.3204964 1.3902145 1.4503080 1.4775016 1.5333780 1.6251339 1.6492286 1.7145936 1.7534484 1.7808248 1.8206515 1.8419733 1.9113832 1.9731433 1.9980591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.42000 0.80000 3559 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840254 -3.3828383 -3.3821986 -3.3810185 -3.3763091 -3.3760548 -2.0033258 -2.0033195 -2.0031973 -2.0031724 -2.0030570 -2.0030231 -2.0023121 -2.0022723 -2.0021765 -2.0021045 -1.4557539 -0.4306363 -0.3748131 -0.3571697 -0.2269095 -0.2134138 0.2166080 0.2583475 0.3156888 0.3255610 0.3319842 0.3506664 0.4039416 0.4268955 0.4503592 0.4518480 0.4562883 0.4621735 0.5593320 0.6147011 0.6319439 0.6509128 0.7546954 0.8448985 0.8900406 0.9141277 0.9497929 0.9762182 1.0130471 1.0566527 1.0710351 1.1007543 1.1414212 1.1841125 1.1956464 1.2120221 1.2189166 1.2713121 1.2934339 1.3032935 1.3262923 1.4023544 1.4330464 1.4801198 1.5451576 1.6243548 1.6436101 1.7060983 1.7556425 1.7596904 1.8207155 1.8285178 1.9182033 1.9879570 1.9964475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 0.80000 3560 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840615 -3.3831858 -3.3818566 -3.3809873 -3.3762746 -3.3760878 -2.0033278 -2.0033240 -2.0031982 -2.0031805 -2.0030418 -2.0030219 -2.0023143 -2.0022737 -2.0021776 -2.0020996 -1.4554408 -0.4310559 -0.3735948 -0.3593931 -0.2249856 -0.2127563 0.2137970 0.2521758 0.3194366 0.3281726 0.3332468 0.3509389 0.4056840 0.4220702 0.4474728 0.4511953 0.4558751 0.4618548 0.5578521 0.6109125 0.6273712 0.6435637 0.7531289 0.8480150 0.8801320 0.9176509 0.9506649 0.9891487 1.0202942 1.0573259 1.0775812 1.1135498 1.1435458 1.1885586 1.1990474 1.2159824 1.2205921 1.2698434 1.2932977 1.3049426 1.3336980 1.4107492 1.4162307 1.4949236 1.5539148 1.6223133 1.6443893 1.6919226 1.7301233 1.7592940 1.8173860 1.8273363 1.9225416 1.9938852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 0.80000 3561 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840960 -3.3835249 -3.3815225 -3.3809566 -3.3762408 -3.3761195 -2.0033333 -2.0033189 -2.0031977 -2.0031786 -2.0030253 -2.0030211 -2.0023092 -2.0022752 -2.0021773 -2.0020967 -1.4551384 -0.4308574 -0.3726157 -0.3619705 -0.2241747 -0.2110732 0.2120497 0.2461297 0.3225211 0.3295890 0.3351181 0.3516012 0.4064454 0.4176206 0.4439767 0.4523269 0.4552036 0.4623319 0.5547425 0.6051700 0.6240058 0.6355758 0.7527668 0.8521923 0.8728371 0.9191003 0.9523174 1.0054595 1.0285197 1.0565093 1.0890850 1.1255859 1.1385431 1.1914405 1.2037674 1.2187807 1.2216496 1.2686293 1.2915839 1.3051464 1.3430065 1.3967405 1.4248567 1.5177652 1.5590218 1.6171410 1.6522084 1.6745223 1.7062947 1.7537230 1.8125612 1.8353984 1.9249917 1.9910387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1225.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.48000 0.80000 3562 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841294 -3.3838522 -3.3812014 -3.3809277 -3.3762090 -3.3761500 -2.0033454 -2.0033248 -2.0032003 -2.0031747 -2.0030140 -2.0030065 -2.0023040 -2.0022821 -2.0021714 -2.0020906 -1.4548511 -0.4300561 -0.3718813 -0.3648715 -0.2239134 -0.2089832 0.2114657 0.2404340 0.3248270 0.3298010 0.3373577 0.3525838 0.4063041 0.4137033 0.4404779 0.4544873 0.4546783 0.4632849 0.5502543 0.5969476 0.6213653 0.6280062 0.7538974 0.8549267 0.8720489 0.9176204 0.9570313 1.0214173 1.0354929 1.0591292 1.1020349 1.1288189 1.1375143 1.1907679 1.2076805 1.2189096 1.2228171 1.2685505 1.2880690 1.3056094 1.3542877 1.3786274 1.4435383 1.5429404 1.5613649 1.6128392 1.6449194 1.6726178 1.6872361 1.7450952 1.8098613 1.8456508 1.9245198 1.9879082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.80000 3563 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841608 -3.3841599 -3.3809002 -3.3808993 -3.3761789 -3.3761786 -2.0033623 -2.0033268 -2.0031965 -2.0031735 -2.0029917 -2.0029863 -2.0023003 -2.0022825 -2.0021624 -2.0020839 -1.4545831 -0.4286765 -0.3713800 -0.3680668 -0.2237868 -0.2069495 0.2120711 0.2352363 0.3260526 0.3296299 0.3393195 0.3537447 0.4054598 0.4104873 0.4371562 0.4539782 0.4578109 0.4644750 0.5449517 0.5866862 0.6183309 0.6214256 0.7569348 0.8551220 0.8790313 0.9150829 0.9626689 1.0343849 1.0403897 1.0667317 1.1150592 1.1203719 1.1469967 1.1854908 1.2080668 1.2171870 1.2257210 1.2703297 1.2847704 1.3072726 1.3533416 1.3755321 1.4656814 1.5614699 1.5636949 1.6134861 1.6269625 1.6643555 1.6928002 1.7359651 1.8084497 1.8563363 1.9198012 1.9830768 1.9996586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.80000 3564 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844457 -3.3841895 -3.3808739 -3.3806221 -3.3762050 -3.3761508 -2.0033740 -2.0033191 -2.0031883 -2.0031740 -2.0029920 -2.0029792 -2.0023107 -2.0022894 -2.0021602 -2.0020831 -1.4543381 -0.4267544 -0.3715349 -0.3710775 -0.2236288 -0.2051770 0.2138123 0.2306273 0.3258829 0.3295959 0.3408403 0.3549104 0.4040800 0.4081345 0.4340915 0.4537596 0.4612535 0.4658245 0.5394624 0.5754059 0.6134856 0.6163283 0.7622271 0.8560928 0.8891737 0.9137345 0.9672765 1.0371013 1.0510411 1.0748945 1.1139270 1.1288673 1.1525365 1.1790117 1.2070328 1.2151132 1.2268487 1.2742738 1.2829390 1.3096663 1.3358904 1.3913015 1.4874359 1.5584213 1.5725763 1.6057296 1.6358856 1.6486393 1.7092068 1.7281408 1.8078322 1.8662328 1.9105016 1.9708453 1.9836769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.54000 0.80000 3565 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842160 -3.3808511 -3.3803714 -3.3762291 -3.3761247 -2.0033567 -2.0033201 -2.0031813 -2.0031667 -2.0029821 -2.0029454 -2.0022838 -2.0022782 -2.0021567 -2.0020633 -1.4541193 -0.4243350 -0.3752233 -0.3709554 -0.2234065 -0.2037252 0.2165489 0.2266654 0.3247542 0.3293330 0.3420186 0.3559628 0.4024036 0.4066583 0.4313023 0.4539144 0.4642820 0.4675490 0.5343517 0.5641089 0.6067578 0.6124168 0.7697835 0.8588678 0.8975607 0.9170746 0.9701172 1.0352551 1.0617434 1.0791408 1.1142569 1.1399200 1.1508194 1.1802503 1.2051023 1.2126603 1.2248923 1.2801151 1.2835051 1.3118323 1.3199819 1.4077560 1.5033305 1.5521622 1.5742920 1.6008995 1.6347741 1.6621090 1.7165660 1.7314925 1.8083814 1.8738888 1.8988273 1.9501857 1.9664903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.80000 3566 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842390 -3.3808309 -3.3801532 -3.3762501 -3.3761026 -2.0033591 -2.0033159 -2.0031787 -2.0031600 -2.0029852 -2.0029434 -2.0023148 -2.0023028 -2.0021598 -2.0020681 -1.4539295 -0.4214760 -0.3791107 -0.3709521 -0.2231430 -0.2025852 0.2200482 0.2233692 0.3231518 0.3285249 0.3429372 0.3568486 0.4007602 0.4058315 0.4287735 0.4544719 0.4661128 0.4699622 0.5300703 0.5535749 0.5990856 0.6090132 0.7791516 0.8628233 0.9012381 0.9273658 0.9713382 1.0308467 1.0676799 1.0810157 1.1166691 1.1440334 1.1534405 1.1865238 1.2023607 1.2097810 1.2194813 1.2849915 1.2872536 1.3024580 1.3196530 1.4197866 1.5072006 1.5472782 1.5761359 1.6050061 1.6277980 1.6859026 1.7174002 1.7457851 1.8105112 1.8762940 1.8870301 1.9269162 1.9505733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.58000 0.80000 3567 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842584 -3.3808142 -3.3799693 -3.3762679 -3.3760843 -2.0033826 -2.0033169 -2.0031782 -2.0031634 -2.0029931 -2.0029394 -2.0023262 -2.0023035 -2.0021629 -2.0020712 -1.4537710 -0.4182501 -0.3831394 -0.3710266 -0.2228762 -0.2017215 0.2207177 0.2239999 0.3212344 0.3273526 0.3436014 0.3575862 0.3993581 0.4054670 0.4264911 0.4554147 0.4670186 0.4724262 0.5268775 0.5444461 0.5910856 0.6061479 0.7895407 0.8668031 0.9038853 0.9399407 0.9716918 1.0249239 1.0661944 1.0836488 1.1190176 1.1478061 1.1578486 1.1915691 1.2000929 1.2075361 1.2134207 1.2842409 1.2906437 1.2990717 1.3266265 1.4231337 1.5022747 1.5460550 1.5785103 1.6098748 1.6342724 1.6945582 1.7331028 1.7581880 1.8145594 1.8687913 1.8770900 1.9086574 1.9386462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.60000 0.80000 3568 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852657 -3.3842740 -3.3808007 -3.3798230 -3.3762820 -3.3760696 -2.0033787 -2.0033175 -2.0031736 -2.0031676 -2.0029843 -2.0029451 -2.0023187 -2.0022974 -2.0021567 -2.0020728 -1.4536458 -0.4147562 -0.3872310 -0.3711355 -0.2226413 -0.2010932 0.2187187 0.2279426 0.3191242 0.3261675 0.3440077 0.3581956 0.3982579 0.4054503 0.4244770 0.4566651 0.4674037 0.4743065 0.5246641 0.5373729 0.5834858 0.6038788 0.7999167 0.8697558 0.9076642 0.9505863 0.9724703 1.0183831 1.0605775 1.0871344 1.1219253 1.1528024 1.1566843 1.1943742 1.1982699 1.2068798 1.2116461 1.2760265 1.2923048 1.3081492 1.3364441 1.4171879 1.4938046 1.5489639 1.5793883 1.6120053 1.6525096 1.6961423 1.7540464 1.7671968 1.8184953 1.8538560 1.8678515 1.9005493 1.9323712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 944.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.30000 0.62000 0.80000 3569 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853751 -3.3842850 -3.3807911 -3.3797174 -3.3762922 -3.3760589 -2.0033642 -2.0033118 -2.0031780 -2.0031652 -2.0029954 -2.0029464 -2.0023385 -2.0022902 -2.0021604 -2.0020775 -1.4535554 -0.4111596 -0.3912397 -0.3712417 -0.2224624 -0.2006667 0.2173223 0.2313749 0.3170998 0.3252302 0.3441985 0.3586667 0.3974722 0.4056468 0.4228220 0.4580497 0.4673952 0.4754677 0.5228570 0.5330515 0.5770644 0.6022349 0.8090097 0.8713751 0.9118777 0.9577175 0.9744852 1.0103423 1.0587204 1.0905908 1.1193146 1.1520281 1.1603417 1.1932309 1.1964290 1.2061140 1.2159119 1.2680891 1.2942457 1.3181217 1.3475394 1.4062153 1.4834610 1.5549815 1.5785306 1.6146385 1.6722546 1.6993856 1.7689134 1.7739479 1.8138172 1.8377954 1.8669764 1.9003169 1.9315123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.64000 0.80000 3570 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3842922 -3.3807858 -3.3796537 -3.3762982 -3.3760533 -2.0033787 -2.0033257 -2.0031925 -2.0031736 -2.0029981 -2.0029466 -2.0023565 -2.0022984 -2.0021617 -2.0020820 -1.4535007 -0.4078659 -0.3947743 -0.3713173 -0.2223520 -0.2004189 0.2164992 0.2337412 0.3156043 0.3246491 0.3442593 0.3589713 0.3969965 0.4058813 0.4216956 0.4592306 0.4671571 0.4760300 0.5212134 0.5314028 0.5726710 0.6012403 0.8153839 0.8720393 0.9148105 0.9631233 0.9764668 1.0010840 1.0634495 1.0936879 1.1088408 1.1528413 1.1661737 1.1872061 1.1961280 1.2070718 1.2202820 1.2623201 1.2951843 1.3265931 1.3569455 1.3956239 1.4742912 1.5609975 1.5765848 1.6170037 1.6868018 1.7049032 1.7769777 1.7800021 1.8001507 1.8241928 1.8774325 1.8997534 1.9394091 1.9829828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.66000 0.80000 3571 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854641 -3.3842945 -3.3807844 -3.3796316 -3.3763002 -3.3760519 -2.0033760 -2.0033359 -2.0031959 -2.0031802 -2.0029990 -2.0029475 -2.0023606 -2.0022922 -2.0021627 -2.0020811 -1.4534824 -0.4062265 -0.3964930 -0.3713446 -0.2223150 -0.2003376 0.2162276 0.2345893 0.3150485 0.3244535 0.3442689 0.3590786 0.3968385 0.4059869 0.4212892 0.4597222 0.4670023 0.4761926 0.5205067 0.5311062 0.5710837 0.6009067 0.8177028 0.8721992 0.9157468 0.9660644 0.9772431 0.9961855 1.0676442 1.0985804 1.0986298 1.1536101 1.1697443 1.1835158 1.1956568 1.2077216 1.2222588 1.2600833 1.2954423 1.3302588 1.3607612 1.3910474 1.4705288 1.5638149 1.5752534 1.6179292 1.6917271 1.7085851 1.7811819 1.7823219 1.7925094 1.8175955 1.8874283 1.8943964 1.9541150 1.9636286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.690 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.84000 0.14000 0.82000 3572 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851142 -3.3838607 -3.3811409 -3.3799004 -3.3766165 -3.3757619 -2.0032349 -2.0032305 -2.0031841 -2.0031642 -2.0031439 -2.0030513 -2.0023181 -2.0022836 -2.0021601 -2.0021332 -1.4588025 -0.3937457 -0.3848480 -0.3682701 -0.2749719 -0.1881548 0.2270173 0.2806171 0.3104475 0.3175709 0.3251404 0.3653962 0.3792097 0.4549422 0.4596647 0.4830678 0.4831637 0.4903220 0.5603901 0.6088439 0.6419320 0.6912223 0.7624315 0.8313504 0.8771757 0.9184445 0.9308470 0.9768299 0.9813977 1.0174760 1.0819479 1.0927487 1.1169340 1.1405220 1.1795392 1.1922929 1.2025425 1.2385174 1.2792902 1.2899827 1.2941451 1.3301186 1.4266234 1.4719687 1.5224753 1.6193054 1.6867394 1.7067448 1.7278671 1.7570162 1.7865959 1.8347814 1.9164218 1.9353540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.30000 0.82000 3573 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840113 -3.3839497 -3.3810704 -3.3810073 -3.3765028 -3.3758705 -2.0033310 -2.0032698 -2.0031959 -2.0031601 -2.0031446 -2.0030568 -2.0023362 -2.0022809 -2.0021749 -2.0021378 -1.4575937 -0.4157775 -0.3848996 -0.3530756 -0.2536319 -0.2013042 0.2391498 0.2736847 0.3070366 0.3139527 0.3234741 0.3580741 0.3830692 0.4464718 0.4634579 0.4674997 0.4688365 0.4723208 0.5622168 0.6048565 0.6655182 0.6731033 0.7632805 0.8432623 0.8736952 0.9416050 0.9448434 0.9599895 1.0079624 1.0381321 1.0685111 1.0926776 1.0955143 1.1201336 1.1277128 1.2017101 1.2537547 1.2709588 1.2815828 1.2853516 1.3077910 1.3192849 1.4169659 1.5304151 1.5701568 1.6402102 1.6822928 1.6858954 1.7305467 1.7830576 1.8301550 1.8566190 1.9120874 1.9393855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.32000 0.82000 3574 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840146 -3.3836837 -3.3813368 -3.3810087 -3.3764734 -3.3758982 -2.0033305 -2.0032727 -2.0031953 -2.0031628 -2.0031370 -2.0030413 -2.0023322 -2.0022738 -2.0021710 -2.0021270 -1.4572867 -0.4194436 -0.3830276 -0.3529413 -0.2485042 -0.2040961 0.2366890 0.2749753 0.3039917 0.3150533 0.3245657 0.3561056 0.3867878 0.4449314 0.4623428 0.4640794 0.4649716 0.4703032 0.5597135 0.6099027 0.6599115 0.6699866 0.7655528 0.8444961 0.8787165 0.9359154 0.9423817 0.9650646 1.0029020 1.0428234 1.0717282 1.0808626 1.1028696 1.1293171 1.1357181 1.2057914 1.2471491 1.2728810 1.2860856 1.2876110 1.3165302 1.3208181 1.4352524 1.5232946 1.5495470 1.6430449 1.6776410 1.6936050 1.7387586 1.7851230 1.8405851 1.8552401 1.9178182 1.9521972 1.9881457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.34000 0.82000 3575 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840460 -3.3833712 -3.3816513 -3.3809825 -3.3764421 -3.3759280 -2.0033320 -2.0032795 -2.0031964 -2.0031702 -2.0031303 -2.0030436 -2.0023210 -2.0022769 -2.0021681 -2.0021247 -1.4569603 -0.4226185 -0.3811149 -0.3533690 -0.2432792 -0.2067850 0.2326828 0.2755721 0.3020991 0.3166925 0.3260354 0.3547420 0.3905333 0.4424510 0.4602136 0.4606975 0.4624298 0.4682574 0.5585101 0.6130726 0.6532004 0.6672186 0.7658499 0.8454395 0.8878407 0.9269525 0.9361913 0.9724194 1.0027487 1.0477698 1.0623702 1.0758766 1.1149256 1.1399469 1.1513199 1.2092547 1.2388552 1.2742866 1.2888768 1.2901845 1.3162918 1.3367097 1.4527175 1.5121176 1.5274175 1.6409551 1.6733936 1.7055959 1.7444148 1.7875448 1.8462987 1.8557704 1.9213933 1.9463021 1.9866850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 923.860 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.36000 0.82000 3576 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840800 -3.3830419 -3.3819841 -3.3809527 -3.3764095 -3.3759589 -2.0033272 -2.0032893 -2.0032022 -2.0031620 -2.0031018 -2.0030309 -2.0023167 -2.0022657 -2.0021641 -2.0021158 -1.4566200 -0.4252532 -0.3792261 -0.3543070 -0.2381347 -0.2092416 0.2279602 0.2734618 0.3030325 0.3188103 0.3277165 0.3537898 0.3941870 0.4388024 0.4575317 0.4580540 0.4606546 0.4661355 0.5582983 0.6142845 0.6461440 0.6642394 0.7644881 0.8459072 0.8980370 0.9203923 0.9304568 0.9748583 1.0058505 1.0446990 1.0641450 1.0746409 1.1257126 1.1546850 1.1670441 1.2121431 1.2299113 1.2751457 1.2904348 1.2938219 1.3174543 1.3550289 1.4649471 1.4958748 1.5129955 1.6366505 1.6684229 1.7163806 1.7479955 1.7903208 1.8393372 1.8617795 1.9088006 1.9510427 1.9923775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.38000 0.82000 3577 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841157 -3.3827029 -3.3823271 -3.3809219 -3.3763751 -3.3759916 -2.0033245 -2.0032992 -2.0031996 -2.0031737 -2.0030815 -2.0030266 -2.0023191 -2.0022678 -2.0021704 -2.0021137 -1.4562715 -0.4273128 -0.3774230 -0.3557045 -0.2332681 -0.2113206 0.2231726 0.2686570 0.3064897 0.3213420 0.3294639 0.3531173 0.3975793 0.4342889 0.4548384 0.4556852 0.4595775 0.4640609 0.5585357 0.6137043 0.6393635 0.6603415 0.7621938 0.8459807 0.9011729 0.9175208 0.9324949 0.9734159 1.0086982 1.0445296 1.0633704 1.0844179 1.1357274 1.1679825 1.1825793 1.2145789 1.2209448 1.2753340 1.2916456 1.2979362 1.3206113 1.3739814 1.4611067 1.4810502 1.5138517 1.6329032 1.6620394 1.7184387 1.7556665 1.7892370 1.8291010 1.8525468 1.9070126 1.9628056 1.9931722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.40000 0.82000 3578 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841519 -3.3826770 -3.3823579 -3.3808910 -3.3763404 -3.3760246 -2.0033269 -2.0033097 -2.0032035 -2.0031763 -2.0030633 -2.0030216 -2.0023166 -2.0022714 -2.0021712 -2.0021091 -1.4559207 -0.4287744 -0.3757619 -0.3575156 -0.2289256 -0.2128303 0.2187831 0.2624390 0.3109688 0.3241895 0.3311692 0.3526909 0.4004967 0.4293985 0.4521875 0.4533659 0.4590334 0.4624163 0.5585038 0.6116184 0.6333714 0.6549215 0.7597814 0.8461738 0.8945256 0.9184367 0.9414155 0.9737029 1.0117216 1.0475795 1.0637999 1.0982915 1.1446895 1.1779917 1.1958085 1.2137503 1.2167748 1.2750331 1.2925476 1.3021298 1.3258160 1.3911887 1.4439885 1.4744232 1.5247332 1.6312314 1.6544776 1.7127194 1.7658352 1.7774521 1.8219546 1.8355905 1.9151672 1.9762536 1.9925626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.82000 3579 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841884 -3.3830267 -3.3820134 -3.3808598 -3.3763062 -3.3760574 -2.0033322 -2.0033240 -2.0032011 -2.0031808 -2.0030474 -2.0030198 -2.0023146 -2.0022718 -2.0021852 -2.0021059 -1.4555732 -0.4296262 -0.3742896 -0.3596987 -0.2254604 -0.2134747 0.2151205 0.2557403 0.3154124 0.3270653 0.3328141 0.3525688 0.4027144 0.4245219 0.4487645 0.4523483 0.4580824 0.4619003 0.5574621 0.6081726 0.6285602 0.6477944 0.7579219 0.8473595 0.8851867 0.9202665 0.9471358 0.9832106 1.0158746 1.0487111 1.0706189 1.1122136 1.1501054 1.1850297 1.2018722 1.2133165 1.2188548 1.2742474 1.2929473 1.3052834 1.3329610 1.4041736 1.4253523 1.4785279 1.5366261 1.6313024 1.6477485 1.7034204 1.7539138 1.7719478 1.8193355 1.8255861 1.9219100 1.9902550 1.9918512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 973.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.44000 0.82000 3580 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842241 -3.3833714 -3.3816748 -3.3808292 -3.3762716 -3.3760898 -2.0033310 -2.0033256 -2.0031974 -2.0031820 -2.0030373 -2.0030184 -2.0023145 -2.0022732 -2.0021765 -2.0020981 -1.4552343 -0.4298670 -0.3730399 -0.3622179 -0.2232711 -0.2129145 0.2124190 0.2490649 0.3193390 0.3293052 0.3346424 0.3528554 0.4040503 0.4199128 0.4450301 0.4526080 0.4566372 0.4624174 0.5549394 0.6031874 0.6250305 0.6394022 0.7570634 0.8499714 0.8771972 0.9195997 0.9516146 0.9998486 1.0208131 1.0498534 1.0815859 1.1251144 1.1487162 1.1896981 1.2039930 1.2170404 1.2209467 1.2734643 1.2924719 1.3065495 1.3418750 1.4039957 1.4183067 1.4950908 1.5461162 1.6280073 1.6481800 1.6916297 1.7273751 1.7674173 1.8169450 1.8282261 1.9261348 1.9882284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.46000 0.82000 3581 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842585 -3.3837051 -3.3813464 -3.3807992 -3.3762385 -3.3761209 -2.0033447 -2.0033279 -2.0031976 -2.0031733 -2.0030200 -2.0030079 -2.0023044 -2.0022777 -2.0021693 -2.0020950 -1.4549093 -0.4295058 -0.3720308 -0.3650405 -0.2222939 -0.2112721 0.2108318 0.2426977 0.3226048 0.3302417 0.3368795 0.3536052 0.4044775 0.4157519 0.4412669 0.4540868 0.4552077 0.4633646 0.5509433 0.5963242 0.6222858 0.6306957 0.7575699 0.8531545 0.8734027 0.9164898 0.9573221 1.0179341 1.0264910 1.0536153 1.0943205 1.1364567 1.1413868 1.1918673 1.2069632 1.2188850 1.2226508 1.2733538 1.2900400 1.3068997 1.3529918 1.3852048 1.4338476 1.5192118 1.5526316 1.6207220 1.6556208 1.6779885 1.7026355 1.7566269 1.8153667 1.8374942 1.9270900 1.9863174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.48000 0.82000 3582 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842905 -3.3840236 -3.3810345 -3.3807708 -3.3762071 -3.3761502 -2.0033485 -2.0033202 -2.0031869 -2.0031690 -2.0029977 -2.0029898 -2.0023005 -2.0022750 -2.0021627 -2.0020793 -1.4546029 -0.4285620 -0.3712632 -0.3681372 -0.2219247 -0.2092062 0.2104356 0.2368138 0.3251510 0.3300610 0.3391090 0.3547422 0.4041351 0.4121721 0.4376498 0.4540215 0.4565682 0.4644724 0.5458807 0.5874900 0.6193473 0.6226461 0.7598848 0.8551223 0.8761926 0.9129199 0.9624899 1.0294996 1.0380623 1.0607965 1.1077325 1.1305978 1.1470984 1.1899049 1.2084653 1.2178139 1.2252337 1.2745092 1.2866965 1.3083251 1.3595020 1.3732610 1.4545838 1.5456103 1.5566969 1.6141900 1.6500997 1.6771690 1.6830527 1.7447740 1.8139092 1.8487475 1.9231374 1.9847295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.82000 3583 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843211 -3.3843203 -3.3807452 -3.3807440 -3.3761779 -3.3761777 -2.0033669 -2.0033142 -2.0031855 -2.0031694 -2.0029856 -2.0029708 -2.0023065 -2.0022956 -2.0021588 -2.0020832 -1.4543194 -0.4270650 -0.3714798 -0.3707223 -0.2217052 -0.2072217 0.2112278 0.2315222 0.3267300 0.3293832 0.3409146 0.3560814 0.4032559 0.4092800 0.4342850 0.4531885 0.4596844 0.4656402 0.5403190 0.5771065 0.6152214 0.6158359 0.7644402 0.8566431 0.8840817 0.9105414 0.9657850 1.0351504 1.0528219 1.0703832 1.1199625 1.1219742 1.1546222 1.1839916 1.2079422 1.2155856 1.2265704 1.2775848 1.2844286 1.3105974 1.3428957 1.3871092 1.4771675 1.5580636 1.5686683 1.6117915 1.6339842 1.6652704 1.6926828 1.7341592 1.8127820 1.8597590 1.9139441 1.9793421 1.9970960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.82000 3584 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845930 -3.3843488 -3.3807204 -3.3804803 -3.3762031 -3.3761514 -2.0033775 -2.0033213 -2.0031854 -2.0031741 -2.0029842 -2.0029402 -2.0023051 -2.0022915 -2.0021636 -2.0020699 -1.4540628 -0.4250540 -0.3750387 -0.3703794 -0.2214653 -0.2055229 0.2131211 0.2268915 0.3265908 0.3291298 0.3422511 0.3574322 0.4020661 0.4071560 0.4312194 0.4527830 0.4629338 0.4668966 0.5348027 0.5659958 0.6086552 0.6111491 0.7713778 0.8593123 0.8927274 0.9117829 0.9671453 1.0388792 1.0648308 1.0784711 1.1164403 1.1322455 1.1563171 1.1804589 1.2069377 1.2134294 1.2250577 1.2826396 1.2839683 1.3135580 1.3253698 1.4041862 1.4978298 1.5579800 1.5781519 1.6081898 1.6359746 1.6528235 1.7076183 1.7271528 1.8120348 1.8693292 1.9010606 1.9647312 1.9815724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 678.227 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.54000 0.82000 3585 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848337 -3.3843737 -3.3806991 -3.3802450 -3.3762256 -3.3761267 -2.0033591 -2.0033183 -2.0031770 -2.0031592 -2.0029751 -2.0029359 -2.0022961 -2.0022839 -2.0021567 -2.0020616 -1.4538366 -0.4225784 -0.3787811 -0.3701965 -0.2211779 -0.2041577 0.2159389 0.2229579 0.3251561 0.3289818 0.3432648 0.3586465 0.4007880 0.4057855 0.4284659 0.4528694 0.4655123 0.4686156 0.5298012 0.5550351 0.6013673 0.6069530 0.7803581 0.8631992 0.8977054 0.9200096 0.9671881 1.0387462 1.0732277 1.0819547 1.1183646 1.1396572 1.1547009 1.1844486 1.2049667 1.2109695 1.2209354 1.2855001 1.2890775 1.3077950 1.3208820 1.4190834 1.5111529 1.5558246 1.5781168 1.6054015 1.6369993 1.6645107 1.7133371 1.7326574 1.8122138 1.8760270 1.8874080 1.9438252 1.9656252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 974.983 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.26000 0.56000 0.82000 3586 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850411 -3.3843954 -3.3806808 -3.3800437 -3.3762449 -3.3761065 -2.0033667 -2.0033202 -2.0031774 -2.0031606 -2.0029810 -2.0029398 -2.0023303 -2.0022987 -2.0021657 -2.0020667 -1.4536436 -0.4196998 -0.3826671 -0.3701311 -0.2208700 -0.2031085 0.2193486 0.2197848 0.3233351 0.3282290 0.3440891 0.3596448 0.3995890 0.4050452 0.4260040 0.4534799 0.4667569 0.4710325 0.5256549 0.5449705 0.5935929 0.6034661 0.7906056 0.8675778 0.9006580 0.9327458 0.9667133 1.0337423 1.0742345 1.0855218 1.1203416 1.1458380 1.1564414 1.1903209 1.2021326 1.2083101 1.2151155 1.2862979 1.2916941 1.3015404 1.3279755 1.4277241 1.5132098 1.5539562 1.5764505 1.6101074 1.6351152 1.6850422 1.7177060 1.7462318 1.8135921 1.8735332 1.8781081 1.9225812 1.9513880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 610.283 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.58000 0.82000 3587 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852111 -3.3844129 -3.3806656 -3.3798790 -3.3762609 -3.3760899 -2.0033844 -2.0033212 -2.0031747 -2.0031636 -2.0029711 -2.0029338 -2.0023328 -2.0023042 -2.0021602 -2.0020701 -1.4534863 -0.4164970 -0.3866397 -0.3701403 -0.2205792 -0.2023333 0.2171766 0.2231591 0.3213740 0.3270283 0.3447658 0.3604239 0.3985815 0.4047960 0.4238322 0.4546054 0.4671434 0.4733329 0.5224795 0.5364800 0.5859878 0.6007160 0.8010592 0.8717039 0.9043758 0.9455866 0.9667248 1.0257154 1.0684969 1.0901623 1.1224067 1.1539106 1.1562768 1.1944865 1.2000240 1.2069732 1.2105912 1.2787660 1.2922828 1.3095019 1.3383053 1.4274113 1.5075305 1.5543559 1.5752879 1.6134505 1.6468857 1.6920624 1.7360889 1.7585741 1.8158135 1.8622297 1.8713735 1.9073230 1.9410966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.60000 0.82000 3588 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853413 -3.3844264 -3.3806537 -3.3797530 -3.3762729 -3.3760771 -2.0033700 -2.0033204 -2.0031750 -2.0031634 -2.0029814 -2.0029390 -2.0023407 -2.0022977 -2.0021551 -2.0020742 -1.4533666 -0.4130836 -0.3906079 -0.3701850 -0.2203389 -0.2017900 0.2153076 0.2267000 0.3194299 0.3257725 0.3452776 0.3609919 0.3978128 0.4048809 0.4220001 0.4561571 0.4669644 0.4750139 0.5200262 0.5302805 0.5792867 0.5986702 0.8104576 0.8753049 0.9087675 0.9552941 0.9686582 1.0166628 1.0616483 1.0945112 1.1222484 1.1538069 1.1616515 1.1962930 1.1975190 1.2073376 1.2108735 1.2697521 1.2943159 1.3195975 1.3508251 1.4196311 1.4978899 1.5575534 1.5741841 1.6150109 1.6664448 1.6938168 1.7574445 1.7685385 1.8155515 1.8492718 1.8644850 1.9006483 1.9351299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.62000 0.82000 3589 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3844354 -3.3806457 -3.3796684 -3.3762812 -3.3760680 -2.0033719 -2.0033171 -2.0031798 -2.0031566 -2.0029897 -2.0029442 -2.0023563 -2.0022916 -2.0021571 -2.0020737 -1.4532860 -0.4096822 -0.3943677 -0.3702337 -0.2201706 -0.2014452 0.2140811 0.2295054 0.3177869 0.3247984 0.3456097 0.3613659 0.3972984 0.4051135 0.4206216 0.4578798 0.4663439 0.4760035 0.5178903 0.5268839 0.5742283 0.5973095 0.8175415 0.8783486 0.9123129 0.9608926 0.9725717 1.0073317 1.0593544 1.0980660 1.1152658 1.1552946 1.1675692 1.1904215 1.1992959 1.2074493 1.2147559 1.2627290 1.2959266 1.3294657 1.3630909 1.4090255 1.4870984 1.5622056 1.5726847 1.6168662 1.6839765 1.6973246 1.7725392 1.7775175 1.8070322 1.8351695 1.8676061 1.9002192 1.9332703 1.9890269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.34000 0.64000 0.82000 3590 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854738 -3.3844400 -3.3806419 -3.3796247 -3.3762849 -3.3760639 -2.0033735 -2.0033171 -2.0031750 -2.0031563 -2.0029891 -2.0029441 -2.0023565 -2.0022821 -2.0021578 -2.0020728 -1.4532455 -0.4069907 -0.3972346 -0.3702638 -0.2200844 -0.2012778 0.2134750 0.2310681 0.3168240 0.3242805 0.3457709 0.3615543 0.3970404 0.4052989 0.4198631 0.4592063 0.4656385 0.4764421 0.5164454 0.5256960 0.5714760 0.5966323 0.8213251 0.8803151 0.9139627 0.9641606 0.9758620 0.9997945 1.0612661 1.1005440 1.1068042 1.1580896 1.1722819 1.1849726 1.1994319 1.2085734 1.2178160 1.2584930 1.2967158 1.3363234 1.3712254 1.4011765 1.4796157 1.5663887 1.5705275 1.6182303 1.6902463 1.7054891 1.7811104 1.7854767 1.7946567 1.8246882 1.8776389 1.8979397 1.9383278 1.9702960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1095.030 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.86000 0.14000 0.84000 3591 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851045 -3.3839964 -3.3810035 -3.3799068 -3.3766312 -3.3757483 -2.0032310 -2.0032299 -2.0031717 -2.0031713 -2.0031482 -2.0030535 -2.0023179 -2.0022959 -2.0021563 -2.0021350 -1.4590473 -0.3944952 -0.3826335 -0.3673319 -0.2788184 -0.1868513 0.2242402 0.2829625 0.3088872 0.3180274 0.3296478 0.3638349 0.3798502 0.4557296 0.4594796 0.4846845 0.4854860 0.4932144 0.5592160 0.6115186 0.6448744 0.6956137 0.7585877 0.8318655 0.8760998 0.9172526 0.9319970 0.9686996 0.9794154 1.0183132 1.0845082 1.0949960 1.1100514 1.1359480 1.1847245 1.1871802 1.1988037 1.2330576 1.2787794 1.2887287 1.2929356 1.3280814 1.4259218 1.4769538 1.5271037 1.6157571 1.6745353 1.7100602 1.7167653 1.7369278 1.7815343 1.8474850 1.9280081 1.9443784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.017 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.28000 0.84000 3592 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841318 -3.3840754 -3.3809430 -3.3808857 -3.3765309 -3.3758446 -2.0033293 -2.0032660 -2.0031980 -2.0031765 -2.0031566 -2.0030751 -2.0023467 -2.0023097 -2.0021863 -2.0021472 -1.4578943 -0.4117938 -0.3865856 -0.3535150 -0.2588608 -0.1985413 0.2394955 0.2741416 0.3093026 0.3132034 0.3233069 0.3604105 0.3794929 0.4478895 0.4637187 0.4708554 0.4729914 0.4743636 0.5652694 0.5990228 0.6699038 0.6776251 0.7592734 0.8437457 0.8715464 0.9367333 0.9528058 0.9627095 1.0139187 1.0339025 1.0540624 1.0939358 1.0983643 1.1072638 1.1298217 1.1966550 1.2567462 1.2682612 1.2767314 1.2829023 1.3006186 1.3219601 1.3995595 1.5387615 1.5911990 1.6382340 1.6798251 1.6851750 1.7205695 1.7790636 1.8163779 1.8586504 1.9096035 1.9224449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 813.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.30000 0.84000 3593 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841361 -3.3838192 -3.3811988 -3.3808861 -3.3765024 -3.3758711 -2.0033290 -2.0032724 -2.0031956 -2.0031706 -2.0031504 -2.0030633 -2.0023393 -2.0022854 -2.0021796 -2.0021322 -1.4575758 -0.4157313 -0.3846939 -0.3533724 -0.2536029 -0.2013289 0.2387262 0.2748691 0.3059164 0.3141941 0.3231673 0.3585401 0.3830815 0.4464028 0.4631455 0.4674650 0.4689158 0.4721073 0.5617979 0.6041915 0.6639108 0.6742076 0.7640371 0.8463810 0.8738352 0.9383036 0.9455390 0.9658705 1.0089528 1.0362395 1.0613621 1.0847222 1.1003004 1.1212369 1.1302441 1.2013463 1.2536708 1.2716817 1.2810841 1.2854382 1.3083693 1.3197226 1.4167894 1.5321305 1.5697464 1.6447143 1.6827185 1.6902438 1.7306710 1.7793868 1.8287852 1.8588148 1.9092770 1.9359616 1.9999233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.32000 0.84000 3594 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841664 -3.3835163 -3.3815033 -3.3808601 -3.3764718 -3.3758996 -2.0033293 -2.0032748 -2.0031956 -2.0031612 -2.0031373 -2.0030430 -2.0023205 -2.0022895 -2.0021669 -2.0021288 -1.4572329 -0.4192220 -0.3827158 -0.3537985 -0.2481471 -0.2040941 0.2356861 0.2766129 0.3018684 0.3157361 0.3241609 0.3572682 0.3867386 0.4441799 0.4616728 0.4640504 0.4657317 0.4698666 0.5596781 0.6076960 0.6568192 0.6710256 0.7668125 0.8489182 0.8804397 0.9320566 0.9371745 0.9728702 1.0072931 1.0412481 1.0581614 1.0735209 1.1132294 1.1327817 1.1422515 1.2053520 1.2470521 1.2740813 1.2856169 1.2878257 1.3168994 1.3232212 1.4347305 1.5211055 1.5443632 1.6461293 1.6815393 1.7037975 1.7399240 1.7790457 1.8401577 1.8590135 1.9149380 1.9390361 1.9930630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.34000 0.84000 3595 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842001 -3.3831949 -3.3818285 -3.3808310 -3.3764399 -3.3759301 -2.0033314 -2.0032871 -2.0032000 -2.0031641 -2.0031287 -2.0030408 -2.0023216 -2.0022787 -2.0021674 -2.0021263 -1.4568718 -0.4222085 -0.3807165 -0.3547360 -0.2426578 -0.2067237 0.2312299 0.2767714 0.2997888 0.3177574 0.3258168 0.3563434 0.3903690 0.4409122 0.4595182 0.4607706 0.4636733 0.4675335 0.5587138 0.6093875 0.6493548 0.6677753 0.7674229 0.8500496 0.8909309 0.9249763 0.9295650 0.9760724 1.0087160 1.0405043 1.0560263 1.0721131 1.1268790 1.1437503 1.1593240 1.2085635 1.2386026 1.2759723 1.2887062 1.2907112 1.3184743 1.3382895 1.4517720 1.5067151 1.5197854 1.6435887 1.6791677 1.7177110 1.7438620 1.7829121 1.8450558 1.8619226 1.9173880 1.9353224 1.9889555 1.9987593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.36000 0.84000 3596 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842357 -3.3828602 -3.3821671 -3.3808007 -3.3764058 -3.3759624 -2.0033239 -2.0032972 -2.0032051 -2.0031746 -2.0030878 -2.0030253 -2.0023234 -2.0022827 -2.0021711 -2.0021208 -1.4564983 -0.4246482 -0.3787593 -0.3561290 -0.2373004 -0.2091036 0.2262345 0.2731446 0.3016255 0.3201978 0.3278077 0.3555928 0.3938322 0.4367119 0.4569417 0.4578660 0.4624972 0.4651227 0.5584853 0.6093308 0.6421315 0.6639110 0.7664038 0.8496834 0.9000597 0.9222080 0.9246580 0.9745726 1.0099050 1.0381373 1.0563765 1.0818119 1.1379763 1.1569221 1.1762961 1.2112912 1.2298269 1.2771001 1.2903423 1.2951544 1.3210501 1.3562950 1.4631526 1.4893027 1.5033302 1.6402178 1.6747506 1.7218095 1.7509007 1.7889733 1.8394144 1.8649837 1.9051846 1.9471650 1.9876903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.38000 0.84000 3597 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842720 -3.3825176 -3.3825146 -3.3807701 -3.3763712 -3.3759950 -2.0033275 -2.0033053 -2.0032041 -2.0031766 -2.0030793 -2.0030240 -2.0023250 -2.0022854 -2.0021732 -2.0021179 -1.4561189 -0.4265126 -0.3769044 -0.3579259 -0.2322493 -0.2111145 0.2213269 0.2669011 0.3059550 0.3229824 0.3299270 0.3549483 0.3969628 0.4319687 0.4537881 0.4555763 0.4619169 0.4628878 0.5583567 0.6077228 0.6356830 0.6588100 0.7645676 0.8485235 0.8981570 0.9226797 0.9307382 0.9724485 1.0104866 1.0391969 1.0590334 1.0963642 1.1473151 1.1691776 1.1917685 1.2136525 1.2209834 1.2776905 1.2914922 1.3001637 1.3255830 1.3750946 1.4552357 1.4761486 1.5042309 1.6378459 1.6677816 1.7158819 1.7639411 1.7901454 1.8319031 1.8489835 1.9092867 1.9616330 1.9871637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.40000 0.84000 3598 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843086 -3.3828654 -3.3821722 -3.3807391 -3.3763364 -3.3760277 -2.0033261 -2.0033140 -2.0031974 -2.0031811 -2.0030585 -2.0030197 -2.0023172 -2.0022879 -2.0021714 -2.0021110 -1.4557395 -0.4277835 -0.3752052 -0.3600810 -0.2277102 -0.2126065 0.2169379 0.2597191 0.3109130 0.3259430 0.3320340 0.3544683 0.3995524 0.4270865 0.4501774 0.4540506 0.4600617 0.4626012 0.5575913 0.6047639 0.6304238 0.6520472 0.7627306 0.8478342 0.8901093 0.9223534 0.9412359 0.9770709 1.0117532 1.0412717 1.0660801 1.1115736 1.1546131 1.1789414 1.2036964 1.2134713 1.2167169 1.2777724 1.2923719 1.3047947 1.3322110 1.3923736 1.4361321 1.4706039 1.5158705 1.6374037 1.6586445 1.7081517 1.7709730 1.7834228 1.8259521 1.8313821 1.9190349 1.9765351 1.9857609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.42000 0.84000 3599 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843448 -3.3832137 -3.3818301 -3.3807084 -3.3763018 -3.3760603 -2.0033286 -2.0033199 -2.0031974 -2.0031824 -2.0030428 -2.0030165 -2.0023172 -2.0022889 -2.0021706 -2.0021061 -1.4553662 -0.4284542 -0.3737047 -0.3625546 -0.2239825 -0.2133406 0.2133698 0.2524090 0.3156033 0.3286882 0.3341091 0.3543078 0.4014011 0.4223526 0.4462814 0.4535161 0.4578381 0.4632142 0.5555758 0.6004980 0.6264897 0.6436770 0.7615317 0.8486111 0.8820235 0.9196023 0.9493991 0.9911406 1.0139615 1.0447338 1.0762520 1.1257408 1.1572026 1.1860155 1.2065531 1.2146217 1.2193896 1.2775558 1.2925210 1.3076823 1.3407116 1.4048598 1.4178887 1.4770626 1.5280441 1.6373297 1.6506472 1.7003196 1.7529687 1.7806458 1.8196464 1.8288679 1.9264920 1.9825867 1.9929746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.44000 0.84000 3600 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843800 -3.3835539 -3.3814958 -3.3806783 -3.3762681 -3.3760917 -2.0033295 -2.0033213 -2.0031885 -2.0031753 -2.0030301 -2.0030040 -2.0023098 -2.0022867 -2.0021654 -2.0020942 -1.4550049 -0.4285285 -0.3724320 -0.3653116 -0.2214859 -0.2129577 0.2108323 0.2453528 0.3196954 0.3305244 0.3363335 0.3546558 0.4023949 0.4179742 0.4423022 0.4541111 0.4558030 0.4640806 0.5520972 0.5947961 0.6234871 0.6343432 0.7614725 0.8509368 0.8765907 0.9151558 0.9558749 1.0100489 1.0178424 1.0501868 1.0882670 1.1381850 1.1530450 1.1905789 1.2068385 1.2177622 1.2224914 1.2776098 1.2912990 1.3086224 1.3513334 1.3929830 1.4243300 1.4957126 1.5381172 1.6305161 1.6525990 1.6917927 1.7264523 1.7697554 1.8215066 1.8322970 1.9301236 1.9811925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.46000 0.84000 3601 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844132 -3.3838808 -3.3811754 -3.3806483 -3.3762358 -3.3761219 -2.0033480 -2.0033202 -2.0031868 -2.0031685 -2.0029942 -2.0029858 -2.0022989 -2.0022697 -2.0021585 -2.0020804 -1.4546608 -0.4280200 -0.3714007 -0.3683208 -0.2203005 -0.2114365 0.2094548 0.2387615 0.3231063 0.3310224 0.3387028 0.3555875 0.4025688 0.4140964 0.4384194 0.4540417 0.4558061 0.4650624 0.5473744 0.5874433 0.6205037 0.6250754 0.7630568 0.8538828 0.8757924 0.9107949 0.9600896 1.0236129 1.0307951 1.0574196 1.1013376 1.1430790 1.1494707 1.1920477 1.2081120 1.2182008 1.2248716 1.2785261 1.2884556 1.3097384 1.3626080 1.3748859 1.4428757 1.5212129 1.5456238 1.6206685 1.6602929 1.6822795 1.7008630 1.7555468 1.8211260 1.8421421 1.9278873 1.9819691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.48000 0.84000 3602 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844453 -3.3841893 -3.3808741 -3.3806210 -3.3762053 -3.3761507 -2.0033520 -2.0033213 -2.0031837 -2.0031696 -2.0029874 -2.0029609 -2.0022954 -2.0022634 -2.0021587 -2.0020691 -1.4543390 -0.4269526 -0.3715574 -0.3706049 -0.2198142 -0.2094429 0.2092859 0.2327633 0.3257982 0.3304176 0.3408280 0.3569818 0.4020947 0.4108389 0.4347612 0.4526425 0.4583455 0.4660723 0.5418839 0.5783852 0.6164088 0.6169980 0.7668008 0.8566133 0.8801989 0.9077670 0.9617938 1.0315077 1.0503946 1.0660374 1.1144885 1.1321788 1.1575600 1.1888697 1.2083426 1.2164245 1.2264414 1.2809964 1.2857226 1.3117492 1.3502999 1.3830458 1.4648532 1.5472131 1.5524906 1.6121770 1.6569120 1.6810278 1.6821870 1.7422038 1.8193537 1.8534675 1.9189674 1.9826499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 0.84000 3603 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844753 -3.3844746 -3.3805970 -3.3805959 -3.3761775 -3.3761772 -2.0033852 -2.0033239 -2.0031820 -2.0031728 -2.0029761 -2.0029499 -2.0023070 -2.0022977 -2.0021571 -2.0020734 -1.4540442 -0.4253596 -0.3749867 -0.3700336 -0.2195060 -0.2075404 0.2102918 0.2274366 0.3276302 0.3291561 0.3424763 0.3586028 0.4012207 0.4082791 0.4314108 0.4516765 0.4613992 0.4670665 0.5361417 0.5679959 0.6097007 0.6115430 0.7729860 0.8596251 0.8874634 0.9076976 0.9616792 1.0391380 1.0668860 1.0758630 1.1223667 1.1264860 1.1619318 1.1837626 1.2076329 1.2140726 1.2254499 1.2842711 1.2856125 1.3148217 1.3318242 1.4001241 1.4873357 1.5530334 1.5739841 1.6083106 1.6409777 1.6676744 1.6945696 1.7316009 1.8174894 1.8641159 1.9055877 1.9761465 1.9956959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 0.84000 3604 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847320 -3.3845010 -3.3805735 -3.3803467 -3.3762012 -3.3761517 -2.0033910 -2.0033171 -2.0031811 -2.0031671 -2.0029698 -2.0029350 -2.0022965 -2.0022807 -2.0021541 -2.0020668 -1.4537804 -0.4232840 -0.3785855 -0.3696513 -0.2191936 -0.2059396 0.2123488 0.2228336 0.3271828 0.3288343 0.3437006 0.3602003 0.4001869 0.4064703 0.4284032 0.4512387 0.4644759 0.4681072 0.5306110 0.5570450 0.6032346 0.6058972 0.7814146 0.8633913 0.8934317 0.9134639 0.9606728 1.0436818 1.0783583 1.0840849 1.1190595 1.1341603 1.1605436 1.1842856 1.2063738 1.2118385 1.2220001 1.2855363 1.2909317 1.3131873 1.3222368 1.4165142 1.5065566 1.5546260 1.5824793 1.6117034 1.6358079 1.6592546 1.7068232 1.7272423 1.8159417 1.8728790 1.8906129 1.9601571 1.9806194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 617.490 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.54000 0.84000 3605 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849567 -3.3845246 -3.3805532 -3.3801282 -3.3762218 -3.3761287 -2.0033700 -2.0033159 -2.0031681 -2.0031570 -2.0029621 -2.0029409 -2.0023103 -2.0022950 -2.0021554 -2.0020701 -1.4535512 -0.4207788 -0.3823203 -0.3694218 -0.2188543 -0.2046787 0.2152231 0.2189862 0.3252969 0.3287546 0.3446876 0.3615878 0.3991607 0.4053747 0.4257319 0.4514034 0.4666905 0.4696838 0.5256665 0.5463743 0.5960296 0.6013449 0.7913647 0.8676810 0.8972856 0.9249412 0.9595676 1.0422956 1.0825106 1.0892558 1.1216346 1.1386322 1.1601222 1.1891505 1.2044050 1.2093548 1.2170775 1.2875140 1.2934628 1.3050775 1.3290769 1.4289160 1.5174970 1.5550572 1.5792526 1.6131547 1.6399364 1.6680877 1.7112784 1.7353065 1.8152180 1.8755099 1.8788981 1.9399024 1.9658425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.56000 0.84000 3606 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851456 -3.3845444 -3.3805366 -3.3799450 -3.3762395 -3.3761100 -2.0033843 -2.0033195 -2.0031709 -2.0031552 -2.0029602 -2.0029337 -2.0023266 -2.0023008 -2.0021558 -2.0020670 -1.4533595 -0.4179095 -0.3861492 -0.3693050 -0.2185163 -0.2037311 0.2157848 0.2187020 0.3233186 0.3278587 0.3455695 0.3626814 0.3982530 0.4048913 0.4233805 0.4522303 0.4674196 0.4720029 0.5215285 0.5367571 0.5885355 0.5979671 0.8017297 0.8721987 0.9013867 0.9383599 0.9591802 1.0349558 1.0777486 1.0954509 1.1226448 1.1473119 1.1606232 1.1939715 1.2019174 1.2068021 1.2124415 1.2819400 1.2921231 1.3114820 1.3396037 1.4340250 1.5181489 1.5552564 1.5751423 1.6160272 1.6453311 1.6838327 1.7197053 1.7487970 1.8152645 1.8637778 1.8777463 1.9207719 1.9530662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 0.84000 3607 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852965 -3.3845600 -3.3805238 -3.3797987 -3.3762536 -3.3760954 -2.0033822 -2.0033264 -2.0031730 -2.0031618 -2.0029673 -2.0029340 -2.0023324 -2.0022925 -2.0021589 -2.0020642 -1.4532079 -0.4147619 -0.3900113 -0.3692616 -0.2182171 -0.2030513 0.2134123 0.2221676 0.3213962 0.3265044 0.3463483 0.3634660 0.3975196 0.4048706 0.4213686 0.4537232 0.4672379 0.4741430 0.5181800 0.5289572 0.5816368 0.5954735 0.8112022 0.8770344 0.9060817 0.9498449 0.9613781 1.0246129 1.0688306 1.1006218 1.1232255 1.1536630 1.1626503 1.1971982 1.1992128 1.2066262 1.2100816 1.2720589 1.2942302 1.3212782 1.3529426 1.4308563 1.5113991 1.5555334 1.5734143 1.6173930 1.6605938 1.6889924 1.7402951 1.7615126 1.8150048 1.8541717 1.8705370 1.9076205 1.9434374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1052.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.32000 0.60000 0.84000 3608 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854056 -3.3845714 -3.3805142 -3.3796932 -3.3762638 -3.3760846 -2.0033678 -2.0033253 -2.0031773 -2.0031573 -2.0029764 -2.0029359 -2.0023517 -2.0022842 -2.0021613 -2.0020718 -1.4530982 -0.4114728 -0.3937923 -0.3692573 -0.2179869 -0.2025965 0.2117247 0.2252370 0.3196859 0.3251822 0.3469608 0.3639742 0.3969888 0.4051048 0.4197653 0.4557605 0.4663728 0.4756654 0.5153342 0.5237452 0.5760653 0.5937391 0.8185634 0.8822534 0.9101627 0.9553044 0.9686409 1.0139367 1.0607100 1.1043095 1.1198275 1.1557505 1.1693961 1.1939090 1.2005468 1.2075993 1.2107745 1.2636394 1.2959766 1.3316755 1.3673266 1.4221600 1.5007865 1.5559579 1.5739832 1.6185371 1.6794607 1.6902847 1.7620283 1.7727908 1.8113844 1.8443033 1.8650128 1.9016316 1.9361151 1.9938206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 0.84000 3609 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854723 -3.3845781 -3.3805083 -3.3796296 -3.3762698 -3.3760782 -2.0033840 -2.0033173 -2.0031745 -2.0031565 -2.0029781 -2.0029428 -2.0023693 -2.0022899 -2.0021648 -2.0020755 -1.4530319 -0.4083783 -0.3971742 -0.3692658 -0.2178434 -0.2023354 0.2107211 0.2273649 0.3184502 0.3242674 0.3473483 0.3642542 0.3966669 0.4053761 0.4187001 0.4579808 0.4649929 0.4765111 0.5130590 0.5212301 0.5724170 0.5927153 0.8230779 0.8869547 0.9123977 0.9579505 0.9759681 1.0047765 1.0567978 1.1050388 1.1146380 1.1596644 1.1750070 1.1879907 1.2022523 1.2086586 1.2127559 1.2576080 1.2971179 1.3405855 1.3794304 1.4128936 1.4905089 1.5562360 1.5752757 1.6198113 1.6881633 1.6982191 1.7771914 1.7831438 1.8024731 1.8334440 1.8687603 1.9003606 1.9301985 1.9770322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.64000 0.84000 3610 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3845803 -3.3805066 -3.3796076 -3.3762714 -3.3760762 -2.0033767 -2.0033125 -2.0031715 -2.0031567 -2.0029860 -2.0029421 -2.0023851 -2.0022819 -2.0021825 -2.0020734 -1.4530096 -0.4067598 -0.3988872 -0.3692705 -0.2177951 -0.2022507 0.2103889 0.2281285 0.3179921 0.3239456 0.3474797 0.3643443 0.3965626 0.4054936 0.4183203 0.4592260 0.4640506 0.4767854 0.5121575 0.5205546 0.5711435 0.5923762 0.8245742 0.8889927 0.9129293 0.9590481 0.9792312 1.0004864 1.0561633 1.1037515 1.1132788 1.1616960 1.1783432 1.1841192 1.2024871 1.2095197 1.2137668 1.2553074 1.2975487 1.3442669 1.3844353 1.4087613 1.4860555 1.5562980 1.5758961 1.6203475 1.6885291 1.7048245 1.7830123 1.7909506 1.7938384 1.8281488 1.8736221 1.8993281 1.9282189 1.9696025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.651 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.26000 0.86000 3611 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842461 -3.3841948 -3.3808207 -3.3807693 -3.3765571 -3.3758201 -2.0033260 -2.0032599 -2.0031961 -2.0031768 -2.0031651 -2.0030912 -2.0023506 -2.0023076 -2.0021910 -2.0021490 -1.4582017 -0.4075780 -0.3882581 -0.3539637 -0.2641862 -0.1957836 0.2379069 0.2757149 0.3105224 0.3125938 0.3253251 0.3626438 0.3760819 0.4493240 0.4634789 0.4741259 0.4768297 0.4770730 0.5693692 0.5931671 0.6747585 0.6822368 0.7530866 0.8440657 0.8704070 0.9314414 0.9580847 0.9669117 1.0169416 1.0320055 1.0433692 1.0897425 1.0918747 1.1093443 1.1345810 1.1915606 1.2531958 1.2630084 1.2774318 1.2804790 1.2965383 1.3252377 1.3839473 1.5460102 1.6102581 1.6338255 1.6710861 1.6843338 1.7110011 1.7755714 1.8004162 1.8619127 1.9108726 1.9137181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.303 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.28000 0.86000 3612 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842512 -3.3839497 -3.3810661 -3.3807686 -3.3765299 -3.3758452 -2.0033258 -2.0032666 -2.0031942 -2.0031705 -2.0031598 -2.0030784 -2.0023471 -2.0022981 -2.0021865 -2.0021419 -1.4578763 -0.4117464 -0.3863818 -0.3538205 -0.2588635 -0.1985113 0.2391433 0.2749773 0.3085755 0.3134862 0.3227944 0.3608936 0.3795192 0.4478911 0.4633760 0.4708181 0.4726788 0.4745107 0.5650037 0.5983379 0.6684223 0.6785742 0.7600226 0.8471704 0.8711393 0.9347761 0.9528803 0.9674102 1.0137667 1.0335143 1.0490469 1.0894760 1.0952178 1.1109509 1.1330283 1.1964890 1.2569922 1.2688011 1.2761611 1.2832133 1.3012974 1.3223910 1.3993028 1.5404797 1.5887901 1.6434446 1.6806858 1.6886163 1.7212417 1.7769515 1.8146738 1.8603340 1.9042649 1.9239565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.30000 0.86000 3613 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842807 -3.3836578 -3.3813601 -3.3807438 -3.3765004 -3.3758726 -2.0033278 -2.0032739 -2.0031959 -2.0031619 -2.0031516 -2.0030646 -2.0023403 -2.0022871 -2.0021799 -2.0021332 -1.4575217 -0.4155198 -0.3843732 -0.3542537 -0.2532578 -0.2012815 0.2377618 0.2763013 0.3040373 0.3149339 0.3225232 0.3597494 0.3830667 0.4458877 0.4624762 0.4674146 0.4690271 0.4720680 0.5619764 0.6020347 0.6609330 0.6750211 0.7654363 0.8513981 0.8747690 0.9307416 0.9439222 0.9735103 1.0113831 1.0368020 1.0500464 1.0771051 1.1045967 1.1279733 1.1380600 1.2007528 1.2536302 1.2727059 1.2800122 1.2858696 1.3096316 1.3215399 1.4161554 1.5297914 1.5621480 1.6486185 1.6855206 1.7009068 1.7344343 1.7738578 1.8282809 1.8623061 1.9030993 1.9284836 1.9985768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.32000 0.86000 3614 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843133 -3.3833446 -3.3816753 -3.3807160 -3.3764688 -3.3759022 -2.0033287 -2.0032768 -2.0031945 -2.0031621 -2.0031359 -2.0030409 -2.0023214 -2.0022905 -2.0021671 -2.0021282 -1.4571440 -0.4188294 -0.3822988 -0.3552003 -0.2475297 -0.2039881 0.2341392 0.2783317 0.2990394 0.3168668 0.3238572 0.3589098 0.3866423 0.4429879 0.4607105 0.4640654 0.4664471 0.4695571 0.5601968 0.6040845 0.6530648 0.6714701 0.7685010 0.8541016 0.8831795 0.9236095 0.9355735 0.9773419 1.0108864 1.0365498 1.0500025 1.0721496 1.1203594 1.1398246 1.1516397 1.2044604 1.2469206 1.2756703 1.2850707 1.2882813 1.3183440 1.3261439 1.4335535 1.5155205 1.5347848 1.6487482 1.6865420 1.7175584 1.7412693 1.7747866 1.8405665 1.8635671 1.9111637 1.9243164 1.9983265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 964.674 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.34000 0.86000 3615 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843487 -3.3830166 -3.3820081 -3.3806865 -3.3764357 -3.3759341 -2.0033310 -2.0032955 -2.0032046 -2.0031769 -2.0031224 -2.0030377 -2.0023273 -2.0022960 -2.0021782 -2.0021311 -1.4567496 -0.4216256 -0.3802233 -0.3565992 -0.2418362 -0.2065274 0.2292965 0.2772750 0.2975733 0.3192243 0.3259295 0.3581538 0.3901291 0.4391300 0.4582675 0.4609383 0.4648335 0.4670094 0.5593670 0.6044853 0.6454099 0.6675306 0.7693457 0.8540175 0.8949371 0.9169610 0.9299778 0.9761353 1.0100075 1.0324928 1.0527874 1.0799128 1.1360926 1.1487215 1.1693050 1.2074282 1.2383452 1.2777986 1.2885418 1.2916614 1.3217420 1.3402742 1.4500541 1.4985642 1.5094027 1.6466419 1.6851926 1.7262076 1.7435974 1.7850129 1.8447435 1.8680400 1.9102360 1.9269889 1.9877957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.36000 0.86000 3616 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843847 -3.3826768 -3.3823525 -3.3806562 -3.3764014 -3.3759661 -2.0033244 -2.0033025 -2.0032042 -2.0031774 -2.0030855 -2.0030226 -2.0023250 -2.0023003 -2.0021723 -2.0021213 -1.4563451 -0.4238718 -0.3782084 -0.3583936 -0.2363291 -0.2088002 0.2241058 0.2716315 0.3008960 0.3219460 0.3283404 0.3573849 0.3933931 0.4346012 0.4552351 0.4582517 0.4635664 0.4648741 0.5589648 0.6033792 0.6384827 0.6626472 0.7686548 0.8519073 0.9006067 0.9179770 0.9279425 0.9723950 1.0082643 1.0320441 1.0575043 1.0945748 1.1486519 1.1593638 1.1861350 1.2102758 1.2297123 1.2793497 1.2902137 1.2972619 1.3257317 1.3579318 1.4600794 1.4811396 1.4918896 1.6444944 1.6806510 1.7180024 1.7579673 1.7947402 1.8403959 1.8673896 1.9022120 1.9426099 1.9835173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.38000 0.86000 3617 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844217 -3.3827027 -3.3823325 -3.3806253 -3.3763666 -3.3759988 -2.0033267 -2.0033123 -2.0032054 -2.0031841 -2.0030696 -2.0030238 -2.0023260 -2.0023051 -2.0021734 -2.0021173 -1.4559370 -0.4255455 -0.3763124 -0.3605333 -0.2311595 -0.2107112 0.2191526 0.2640736 0.3060796 0.3249156 0.3308595 0.3566276 0.3962574 0.4297706 0.4516533 0.4561987 0.4612740 0.4643983 0.5582932 0.6009588 0.6326950 0.6562765 0.7672801 0.8494782 0.8946106 0.9227811 0.9336615 0.9725663 1.0073407 1.0349259 1.0647453 1.1109196 1.1574410 1.1705612 1.2005257 1.2127748 1.2209938 1.2802834 1.2913564 1.3031714 1.3316297 1.3765197 1.4475615 1.4701755 1.4944790 1.6434355 1.6716627 1.7095173 1.7713036 1.7961131 1.8370128 1.8466922 1.9117163 1.9579588 1.9821212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.40000 0.86000 3618 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844583 -3.3830531 -3.3819881 -3.3805946 -3.3763318 -3.3760310 -2.0033228 -2.0033164 -2.0031918 -2.0031813 -2.0030587 -2.0030206 -2.0023215 -2.0023050 -2.0021693 -2.0021082 -1.4555320 -0.4266337 -0.3745855 -0.3629748 -0.2264918 -0.2121548 0.2148342 0.2561382 0.3114126 0.3279119 0.3333354 0.3560345 0.3985329 0.4249587 0.4476900 0.4549718 0.4587275 0.4646999 0.5566687 0.5973708 0.6282466 0.6481863 0.7660168 0.8483089 0.8869292 0.9191835 0.9447474 0.9813835 1.0085140 1.0402754 1.0740079 1.1266085 1.1629118 1.1800662 1.2106057 1.2126840 1.2172011 1.2807705 1.2920551 1.3080431 1.3395978 1.3936636 1.4271708 1.4665622 1.5069955 1.6437214 1.6597523 1.7037019 1.7730294 1.7905384 1.8272356 1.8369978 1.9233628 1.9718628 1.9810559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.42000 0.86000 3619 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844940 -3.3833982 -3.3816494 -3.3805641 -3.3762974 -3.3760632 -2.0033277 -2.0033173 -2.0031902 -2.0031806 -2.0030275 -2.0029990 -2.0023161 -2.0022958 -2.0021608 -2.0020979 -1.4551362 -0.4271345 -0.3730665 -0.3656797 -0.2225501 -0.2129681 0.2114252 0.2483861 0.3162755 0.3304549 0.3357351 0.3558693 0.4000560 0.4203910 0.4435531 0.4547430 0.4562942 0.4653228 0.5536857 0.5926325 0.6248819 0.6386668 0.7655298 0.8491277 0.8807040 0.9137630 0.9521423 0.9967929 1.0135800 1.0474915 1.0848708 1.1404562 1.1630342 1.1870969 1.2084370 1.2160709 1.2214556 1.2813154 1.2917585 1.3105443 1.3495776 1.3997891 1.4157801 1.4761054 1.5192666 1.6400652 1.6534761 1.6990046 1.7539363 1.7817832 1.8242454 1.8370263 1.9318277 1.9738211 1.9922667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 944.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.44000 0.86000 3620 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845282 -3.3837322 -3.3813214 -3.3805345 -3.3762632 -3.3760940 -2.0033317 -2.0033099 -2.0031826 -2.0031687 -2.0029950 -2.0029868 -2.0023031 -2.0022844 -2.0021430 -2.0020832 -1.4547559 -0.4270569 -0.3717804 -0.3686147 -0.2197085 -0.2128393 0.2091106 0.2410771 0.3204554 0.3318821 0.3381633 0.3563876 0.4007685 0.4162445 0.4394437 0.4540839 0.4555827 0.4661101 0.5493677 0.5866022 0.6218292 0.6285388 0.7664280 0.8517935 0.8775366 0.9087563 0.9553805 1.0128059 1.0251432 1.0560124 1.0970045 1.1511766 1.1575662 1.1913853 1.2077016 1.2178445 1.2249512 1.2822740 1.2898211 1.3117071 1.3615870 1.3815142 1.4308848 1.4969602 1.5295711 1.6284247 1.6585958 1.6939363 1.7273003 1.7670597 1.8294226 1.8387641 1.9333775 1.9749374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.46000 0.86000 3621 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845615 -3.3840511 -3.3810103 -3.3805053 -3.3762321 -3.3761237 -2.0033521 -2.0033216 -2.0031774 -2.0031658 -2.0029848 -2.0029666 -2.0023010 -2.0022761 -2.0021569 -2.0020714 -1.4543967 -0.4264188 -0.3717602 -0.3707273 -0.2182371 -0.2115572 0.2079927 0.2343563 0.3238855 0.3319341 0.3405171 0.3576412 0.4007559 0.4126391 0.4355146 0.4521790 0.4574051 0.4669640 0.5440620 0.5790334 0.6179471 0.6190398 0.7693183 0.8555212 0.8783243 0.9052957 0.9556454 1.0255977 1.0432963 1.0653071 1.1095913 1.1454492 1.1620031 1.1918950 1.2079746 1.2169028 1.2262554 1.2842175 1.2869876 1.3132067 1.3582562 1.3793024 1.4515668 1.5235513 1.5377487 1.6169329 1.6669920 1.6874345 1.7011311 1.7516891 1.8282686 1.8480468 1.9256085 1.9801355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.48000 0.86000 3622 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845924 -3.3843498 -3.3807205 -3.3804793 -3.3762029 -3.3761513 -2.0033704 -2.0033247 -2.0031792 -2.0031658 -2.0029857 -2.0029535 -2.0023057 -2.0022932 -2.0021598 -2.0020702 -1.4540638 -0.4252488 -0.3750687 -0.3699206 -0.2176118 -0.2096958 0.2080898 0.2283167 0.3265067 0.3309171 0.3425176 0.3594288 0.4002103 0.4096935 0.4318801 0.4506783 0.4599620 0.4677954 0.5382465 0.5698465 0.6103925 0.6132666 0.7746354 0.8594913 0.8826996 0.9045286 0.9543705 1.0365220 1.0629769 1.0749130 1.1216755 1.1339210 1.1677145 1.1882495 1.2079688 1.2145808 1.2257305 1.2851494 1.2879877 1.3161561 1.3390659 1.3957482 1.4742225 1.5418565 1.5541071 1.6078056 1.6649633 1.6816994 1.6875460 1.7383690 1.8250117 1.8588502 1.9119052 1.9821892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 612.034 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.734 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.50000 0.86000 3623 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846209 -3.3846207 -3.3804563 -3.3804553 -3.3761765 -3.3761756 -2.0033862 -2.0033207 -2.0031702 -2.0031619 -2.0029480 -2.0029338 -2.0022965 -2.0022802 -2.0021414 -2.0020668 -1.4537619 -0.4235834 -0.3785295 -0.3693241 -0.2172176 -0.2079070 0.2093330 0.2230176 0.3281452 0.3293054 0.3440732 0.3614110 0.3993894 0.4074884 0.4286004 0.4496923 0.4629413 0.4685672 0.5323730 0.5594249 0.6036487 0.6070014 0.7823464 0.8634465 0.8884208 0.9082676 0.9526180 1.0448402 1.0806501 1.0845415 1.1240381 1.1310512 1.1677827 1.1864238 1.2074925 1.2122921 1.2230785 1.2857012 1.2931668 1.3181972 1.3247861 1.4128203 1.4961274 1.5458244 1.5794497 1.6045216 1.6471670 1.6727525 1.6976157 1.7294824 1.8218376 1.8686704 1.8964199 1.9739893 1.9945068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.52000 0.86000 3624 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848627 -3.3846461 -3.3804342 -3.3802221 -3.3761992 -3.3761519 -2.0033949 -2.0033243 -2.0031736 -2.0031621 -2.0029578 -2.0029327 -2.0023082 -2.0022941 -2.0021511 -2.0020680 -1.4534953 -0.4214696 -0.3821129 -0.3689110 -0.2168440 -0.2064250 0.2115503 0.2184973 0.3271527 0.3289453 0.3453088 0.3632729 0.3984836 0.4060521 0.4256869 0.4493325 0.4658848 0.4693228 0.5268114 0.5485520 0.5977696 0.6004528 0.7918115 0.8674321 0.8935374 0.9174178 0.9511309 1.0480190 1.0903133 1.0931695 1.1218007 1.1339153 1.1654901 1.1893096 1.2060512 1.2099724 1.2184014 1.2874483 1.2955154 1.3093966 1.3299515 1.4274808 1.5134704 1.5476216 1.5859362 1.6165478 1.6366618 1.6667250 1.7064805 1.7293322 1.8191608 1.8736993 1.8829013 1.9572978 1.9803409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.54000 0.86000 3625 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850700 -3.3846680 -3.3804158 -3.3800211 -3.3762181 -3.3761312 -2.0033749 -2.0033231 -2.0031703 -2.0031560 -2.0029585 -2.0029377 -2.0023189 -2.0022995 -2.0021536 -2.0020699 -1.4532676 -0.4189631 -0.3857861 -0.3686450 -0.2164664 -0.2052809 0.2141610 0.2150828 0.3250981 0.3285042 0.3464032 0.3648122 0.3976368 0.4053434 0.4231337 0.4497137 0.4678105 0.4706635 0.5218427 0.5381091 0.5910115 0.5957495 0.8019196 0.8717656 0.8985754 0.9298385 0.9507077 1.0440660 1.0878865 1.1010698 1.1238776 1.1385365 1.1655394 1.1932904 1.2042055 1.2074167 1.2145446 1.2849863 1.2916686 1.3136962 1.3404249 1.4368723 1.5222521 1.5481318 1.5826096 1.6204678 1.6446299 1.6713775 1.7113507 1.7398060 1.8172637 1.8644052 1.8819672 1.9379315 1.9667781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.56000 0.86000 3626 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852405 -3.3846852 -3.3804011 -3.3798559 -3.3762337 -3.3761145 -2.0033884 -2.0033227 -2.0031700 -2.0031573 -2.0029618 -2.0029336 -2.0023301 -2.0022976 -2.0021546 -2.0020654 -1.4530817 -0.4161334 -0.3895063 -0.3684885 -0.2161143 -0.2044415 0.2117042 0.2178617 0.3231038 0.3272891 0.3474158 0.3659421 0.3969208 0.4052316 0.4209354 0.4509236 0.4680168 0.4728777 0.5175651 0.5289607 0.5840721 0.5926687 0.8112750 0.8770969 0.9037474 0.9416140 0.9534661 1.0343428 1.0785497 1.1073727 1.1238944 1.1487911 1.1654900 1.1967157 1.2020192 1.2058982 1.2117897 1.2745678 1.2938675 1.3231194 1.3540786 1.4387658 1.5215679 1.5473043 1.5798084 1.6203642 1.6566524 1.6816317 1.7238492 1.7535667 1.8157228 1.8540090 1.8795341 1.9206622 1.9547338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.58000 0.86000 3627 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853702 -3.3846988 -3.3803898 -3.3797304 -3.3762462 -3.3761014 -2.0033844 -2.0033228 -2.0031742 -2.0031586 -2.0029617 -2.0029266 -2.0023661 -2.0022902 -2.0021703 -2.0020671 -1.4529402 -0.4130753 -0.3932049 -0.3684063 -0.2158227 -0.2038597 0.2095085 0.2210258 0.3213111 0.3257763 0.3482875 0.3666773 0.3963701 0.4054990 0.4191240 0.4529684 0.4671749 0.4748922 0.5138328 0.5220242 0.5781100 0.5905340 0.8186143 0.8838330 0.9081661 0.9474290 0.9632430 1.0223116 1.0668883 1.1110960 1.1232198 1.1551030 1.1696543 1.1974294 1.2001913 1.2067399 1.2108583 1.2651032 1.2959187 1.3334944 1.3698203 1.4336814 1.5137456 1.5457531 1.5794879 1.6206874 1.6726114 1.6853809 1.7460417 1.7668758 1.8133247 1.8462582 1.8724803 1.9087136 1.9441193 1.9975936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.60000 0.86000 3628 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847079 -3.3803826 -3.3796451 -3.3762541 -3.3760929 -2.0033749 -2.0033208 -2.0031746 -2.0031534 -2.0029655 -2.0029406 -2.0023891 -2.0022881 -2.0021752 -2.0020723 -1.4528449 -0.4099665 -0.3967269 -0.3683689 -0.2156174 -0.2034941 0.2080512 0.2235613 0.3198845 0.3244806 0.3489268 0.3670993 0.3959990 0.4058904 0.4177889 0.4556840 0.4654665 0.4762917 0.5105726 0.5179457 0.5737556 0.5891673 0.8233446 0.8911602 0.9107815 0.9505318 0.9746296 1.0109926 1.0568961 1.1102321 1.1223062 1.1596737 1.1766154 1.1920880 1.2032398 1.2073016 1.2109907 1.2575984 1.2972796 1.3437349 1.3850696 1.4251240 1.5026877 1.5444926 1.5807962 1.6215702 1.6858745 1.6890596 1.7678611 1.7788922 1.8083495 1.8393867 1.8676560 1.9028236 1.9322834 1.9820340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.62000 0.86000 3629 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855034 -3.3847127 -3.3803788 -3.3796019 -3.3762580 -3.3760888 -2.0033802 -2.0033219 -2.0031755 -2.0031567 -2.0029745 -2.0029405 -2.0023900 -2.0022799 -2.0021790 -2.0020743 -1.4527969 -0.4073976 -0.3994979 -0.3683557 -0.2155123 -0.2033176 0.2073265 0.2249802 0.3190661 0.3237581 0.3492639 0.3672877 0.3958142 0.4061649 0.4170660 0.4584914 0.4632314 0.4769811 0.5085500 0.5162658 0.5714605 0.5884963 0.8255740 0.8965507 0.9114440 0.9525569 0.9824425 1.0032260 1.0512917 1.1068929 1.1227641 1.1639104 1.1819084 1.1865879 1.2049205 1.2085339 1.2107096 1.2532497 1.2979965 1.3507754 1.3953515 1.4183621 1.4941673 1.5438369 1.5819374 1.6222962 1.6856664 1.6999651 1.7816094 1.7886197 1.8012249 1.8329850 1.8690597 1.9020259 1.9204614 1.9739635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 672.549 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.24000 0.88000 3630 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843527 -3.3843074 -3.3807044 -3.3806597 -3.3765817 -3.3757969 -2.0033088 -2.0032450 -2.0031938 -2.0031767 -2.0031707 -2.0030928 -2.0023482 -2.0023045 -2.0021893 -2.0021505 -1.4585108 -0.4031762 -0.3898868 -0.3544147 -0.2695333 -0.1930934 0.2347087 0.2784811 0.3101729 0.3121128 0.3295860 0.3647556 0.3728383 0.4507464 0.4628594 0.4772693 0.4796683 0.4810777 0.5743799 0.5874003 0.6799407 0.6869216 0.7454433 0.8448283 0.8692072 0.9250093 0.9610408 0.9717647 1.0184764 1.0199122 1.0479732 1.0764340 1.0908547 1.1172383 1.1407352 1.1862368 1.2453205 1.2566685 1.2779588 1.2819430 1.2938295 1.3291420 1.3707430 1.5515056 1.6249824 1.6279769 1.6602305 1.6797433 1.7040828 1.7690312 1.7839462 1.8685209 1.9070005 1.9222620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 778.468 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.651 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.26000 0.88000 3631 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843594 -3.3840750 -3.3809393 -3.3806578 -3.3765563 -3.3758207 -2.0033251 -2.0032611 -2.0031949 -2.0031770 -2.0031647 -2.0030909 -2.0023506 -2.0023076 -2.0021912 -2.0021488 -1.4581835 -0.4075264 -0.3880639 -0.3542784 -0.2641962 -0.1957196 0.2376600 0.2762316 0.3101575 0.3129244 0.3245525 0.3631474 0.3761083 0.4493758 0.4631292 0.4740785 0.4759589 0.4777521 0.5692328 0.5924970 0.6732666 0.6830861 0.7539210 0.8475972 0.8695806 0.9301477 0.9583102 0.9698669 1.0164039 1.0315125 1.0409018 1.0833028 1.0957968 1.1069382 1.1383278 1.1912274 1.2540414 1.2626522 1.2772370 1.2809408 1.2968681 1.3255667 1.3836827 1.5475506 1.6042296 1.6404427 1.6735758 1.6869698 1.7116067 1.7747249 1.7984864 1.8625602 1.8998971 1.9235408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.28000 0.88000 3632 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843880 -3.3837947 -3.3812205 -3.3806341 -3.3765278 -3.3758469 -2.0033244 -2.0032679 -2.0031940 -2.0031642 -2.0031583 -2.0030797 -2.0023447 -2.0022840 -2.0021861 -2.0021347 -1.4578219 -0.4115453 -0.3860581 -0.3547269 -0.2584994 -0.1984444 0.2383661 0.2759635 0.3072997 0.3142918 0.3216166 0.3621634 0.3795344 0.4475668 0.4627524 0.4707328 0.4720284 0.4750209 0.5653535 0.5962936 0.6653289 0.6792251 0.7617415 0.8526153 0.8712445 0.9284837 0.9499810 0.9743953 1.0142713 1.0359054 1.0409957 1.0827857 1.0932049 1.1205115 1.1413429 1.1958802 1.2573573 1.2687339 1.2754323 1.2839359 1.3027895 1.3240531 1.3988251 1.5378015 1.5777249 1.6488706 1.6845146 1.6983864 1.7265358 1.7726740 1.8138439 1.8633749 1.8929096 1.9235862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.30000 0.88000 3633 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844198 -3.3834913 -3.3815260 -3.3806076 -3.3764971 -3.3758761 -2.0033279 -2.0032783 -2.0032037 -2.0031801 -2.0031478 -2.0030626 -2.0023247 -2.0022884 -2.0021804 -2.0021348 -1.4574323 -0.4151469 -0.3839426 -0.3556922 -0.2526047 -0.2011658 0.2362737 0.2779642 0.3012388 0.3161288 0.3219808 0.3614498 0.3830290 0.4450054 0.4615238 0.4673552 0.4688311 0.4723682 0.5627404 0.5986088 0.6570167 0.6753711 0.7674481 0.8574874 0.8763526 0.9224508 0.9409765 0.9786169 1.0119003 1.0328516 1.0468413 1.0743374 1.1073264 1.1386410 1.1476828 1.1998446 1.2534764 1.2740228 1.2788079 1.2865165 1.3114153 1.3246923 1.4150844 1.5239480 1.5498591 1.6518260 1.6894670 1.7151463 1.7411994 1.7679468 1.8290411 1.8667185 1.8942402 1.9185939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.32000 0.88000 3634 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844541 -3.3831704 -3.3818515 -3.3805785 -3.3764644 -3.3759066 -2.0033281 -2.0032902 -2.0031962 -2.0031818 -2.0031344 -2.0030431 -2.0023253 -2.0022931 -2.0021773 -2.0021307 -1.4570213 -0.4182718 -0.3817826 -0.3571075 -0.2466673 -0.2037831 0.2321018 0.2798755 0.2957217 0.3184094 0.3239294 0.3607500 0.3865029 0.4415273 0.4594344 0.4641032 0.4664918 0.4698527 0.5612169 0.5994103 0.6489232 0.6712854 0.7706239 0.8586782 0.8868088 0.9149465 0.9346836 0.9779895 1.0087199 1.0280715 1.0526499 1.0789025 1.1243153 1.1496959 1.1622250 1.2031700 1.2464893 1.2775450 1.2843786 1.2888273 1.3207713 1.3294973 1.4316819 1.5072065 1.5223747 1.6517073 1.6913844 1.7318064 1.7385055 1.7779101 1.8423467 1.8673814 1.9055134 1.9116266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.34000 0.88000 3635 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844899 -3.3828355 -3.3821909 -3.3805485 -3.3764305 -3.3759380 -2.0033281 -2.0032987 -2.0031959 -2.0031761 -2.0031068 -2.0030289 -2.0023251 -2.0022993 -2.0021749 -2.0021272 -1.4565957 -0.4208774 -0.3796415 -0.3589106 -0.2408344 -0.2062016 0.2269528 0.2764079 0.2961778 0.3210694 0.3265017 0.3599388 0.3898403 0.4372708 0.4566120 0.4611484 0.4644904 0.4678344 0.5603837 0.5987894 0.6415135 0.6665163 0.7716379 0.8562226 0.8996986 0.9086703 0.9316047 0.9731435 1.0051630 1.0265071 1.0590670 1.0926916 1.1411904 1.1568753 1.1799143 1.2063707 1.2383214 1.2801547 1.2882926 1.2934400 1.3261687 1.3428071 1.4475006 1.4883612 1.4973738 1.6505282 1.6907448 1.7210627 1.7522939 1.7936784 1.8466145 1.8727483 1.9005764 1.9227686 1.9856658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.36000 0.88000 3636 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845267 -3.3825386 -3.3824934 -3.3805179 -3.3763957 -3.3759703 -2.0033150 -2.0033049 -2.0031917 -2.0031798 -2.0030743 -2.0030190 -2.0023264 -2.0022997 -2.0021678 -2.0021110 -1.4561625 -0.4229337 -0.3775805 -0.3610473 -0.2352445 -0.2083363 0.2216493 0.2687568 0.3010923 0.3240189 0.3293360 0.3589995 0.3928976 0.4325646 0.4531558 0.4586772 0.4621608 0.4668000 0.5596253 0.5969192 0.6351819 0.6605026 0.7712492 0.8523155 0.8984288 0.9159792 0.9310213 0.9695725 1.0031814 1.0294517 1.0666157 1.1097783 1.1558373 1.1641281 1.1957924 1.2095397 1.2295777 1.2820483 1.2900337 1.3002881 1.3316279 1.3599727 1.4555038 1.4721879 1.4795834 1.6496251 1.6845233 1.7092593 1.7679044 1.8024988 1.8452698 1.8676020 1.9007130 1.9385841 1.9802469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 943.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.38000 0.88000 3637 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845637 -3.3828902 -3.3821484 -3.3804874 -3.3763608 -3.3760029 -2.0033210 -2.0033132 -2.0031915 -2.0031807 -2.0030650 -2.0030198 -2.0023251 -2.0023043 -2.0021691 -2.0021080 -1.4557288 -0.4244233 -0.3756549 -0.3634701 -0.2300281 -0.2101136 0.2167292 0.2602294 0.3068837 0.3271237 0.3322155 0.3580520 0.3955018 0.4277273 0.4492106 0.4568717 0.4595085 0.4666073 0.5582424 0.5939736 0.6301730 0.6528193 0.7703114 0.8491856 0.8914591 0.9178432 0.9379858 0.9725308 1.0047298 1.0356192 1.0752260 1.1269906 1.1657494 1.1724915 1.2080196 1.2127507 1.2209586 1.2832799 1.2910942 1.3070699 1.3387548 1.3782207 1.4384262 1.4634740 1.4851232 1.6496315 1.6709620 1.7044843 1.7791191 1.7995085 1.8452527 1.8478696 1.9143299 1.9532475 1.9781375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.40000 0.88000 3638 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846000 -3.3832388 -3.3818063 -3.3804567 -3.3763260 -3.3760350 -2.0033248 -2.0033164 -2.0031837 -2.0031741 -2.0030461 -2.0030119 -2.0023179 -2.0022966 -2.0021653 -2.0021012 -1.4553013 -0.4253388 -0.3739112 -0.3661376 -0.2253130 -0.2114659 0.2125541 0.2517868 0.3124299 0.3300964 0.3349707 0.3573552 0.3974871 0.4230180 0.4449867 0.4559137 0.4568130 0.4668940 0.5556900 0.5900565 0.6263741 0.6434472 0.7696346 0.8481649 0.8851333 0.9123481 0.9460484 0.9827956 1.0114082 1.0440765 1.0848753 1.1425580 1.1697999 1.1814074 1.2117390 1.2149383 1.2196235 1.2842690 1.2914717 1.3119341 1.3479583 1.3946970 1.4178417 1.4629832 1.4980357 1.6481926 1.6582649 1.7026597 1.7766144 1.7908933 1.8297545 1.8492691 1.9282251 1.9648865 1.9773978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.42000 0.88000 3639 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846351 -3.3835794 -3.3814719 -3.3804265 -3.3762920 -3.3760665 -2.0033282 -2.0033114 -2.0031785 -2.0031679 -2.0030007 -2.0029815 -2.0022950 -2.0022787 -2.0021514 -2.0020844 -1.4548867 -0.4256832 -0.3723847 -0.3690130 -0.2212461 -0.2123096 0.2093707 0.2437599 0.3173422 0.3323893 0.3375486 0.3572937 0.3987335 0.4186253 0.4406949 0.4542213 0.4559491 0.4674460 0.5517963 0.5851325 0.6231758 0.6328944 0.7699617 0.8496649 0.8806150 0.9068034 0.9487348 0.9980442 1.0232679 1.0541685 1.0955773 1.1551838 1.1684873 1.1883310 1.2083861 1.2169870 1.2246558 1.2855929 1.2905267 1.3140481 1.3593641 1.3898110 1.4187363 1.4759678 1.5100379 1.6359247 1.6596963 1.7010071 1.7562331 1.7776186 1.8313531 1.8478033 1.9374765 1.9657133 1.9892218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.44000 0.88000 3640 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846695 -3.3839070 -3.3811523 -3.3803981 -3.3762587 -3.3760969 -2.0033447 -2.0033085 -2.0031769 -2.0031670 -2.0029898 -2.0029827 -2.0022965 -2.0022839 -2.0021406 -2.0020781 -1.4544914 -0.4254705 -0.3720819 -0.3710804 -0.2180730 -0.2124620 0.2073367 0.2363156 0.3214741 0.3333586 0.3400251 0.3581554 0.3992212 0.4146958 0.4365275 0.4518781 0.4569634 0.4681171 0.5467603 0.5789763 0.6196183 0.6221361 0.7720122 0.8534042 0.8786047 0.9030525 0.9480045 1.0142949 1.0389533 1.0651985 1.1069734 1.1576483 1.1683567 1.1920588 1.2072847 1.2172959 1.2263695 1.2873910 1.2880203 1.3153242 1.3659026 1.3765809 1.4376197 1.4987822 1.5201982 1.6222658 1.6665521 1.6984045 1.7292947 1.7615914 1.8378811 1.8463328 1.9334721 1.9719475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1287.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 799.708 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.46000 0.88000 3641 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842159 -3.3808512 -3.3803707 -3.3762283 -3.3761256 -2.0033594 -2.0033108 -2.0031788 -2.0031650 -2.0029821 -2.0029585 -2.0022954 -2.0022870 -2.0021404 -2.0020704 -1.4541211 -0.4247231 -0.3752820 -0.3700369 -0.2161793 -0.2115936 0.2065250 0.2295564 0.3247432 0.3329130 0.3423154 0.3599157 0.3990824 0.4113622 0.4326224 0.4498777 0.4588667 0.4688162 0.5409918 0.5712744 0.6121272 0.6150935 0.7763749 0.8584220 0.8794001 0.9020074 0.9459660 1.0290601 1.0570476 1.0765013 1.1185817 1.1475043 1.1741723 1.1918642 1.2073899 1.2154345 1.2259613 1.2857830 1.2905723 1.3178470 1.3469917 1.3912187 1.4596876 1.5247724 1.5303110 1.6108009 1.6756741 1.6935927 1.7029283 1.7464412 1.8352036 1.8542905 1.9199490 1.9811029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 752.215 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.038 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.48000 0.88000 3642 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845023 -3.3805740 -3.3803460 -3.3762008 -3.3761520 -2.0033727 -2.0033222 -2.0031753 -2.0031650 -2.0029580 -2.0029350 -2.0023010 -2.0022893 -2.0021461 -2.0020705 -1.4537813 -0.4234734 -0.3786155 -0.3692171 -0.2153529 -0.2099626 0.2069204 0.2235468 0.3270141 0.3315175 0.3442429 0.3622072 0.3985218 0.4087309 0.4290649 0.4483390 0.4614098 0.4694660 0.5349240 0.5619176 0.6039533 0.6090806 0.7832034 0.8632041 0.8831072 0.9044882 0.9437751 1.0410322 1.0759264 1.0873923 1.1284085 1.1358318 1.1754580 1.1899262 1.2076342 1.2128490 1.2235518 1.2854276 1.2950871 1.3213481 1.3296907 1.4082396 1.4824821 1.5328794 1.5581626 1.6024979 1.6726048 1.6858444 1.6931792 1.7344823 1.8300739 1.8639820 1.9036798 1.9825687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.50000 0.88000 3643 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847590 -3.3847586 -3.3803242 -3.3803236 -3.3761758 -3.3761750 -2.0033909 -2.0033247 -2.0031704 -2.0031639 -2.0029435 -2.0029302 -2.0023049 -2.0022867 -2.0021417 -2.0020667 -1.4534768 -0.4217617 -0.3820525 -0.3686052 -0.2148717 -0.2083213 0.2084110 0.2183364 0.3278915 0.3299051 0.3458193 0.3645810 0.3977687 0.4069060 0.4258943 0.4474116 0.4643141 0.4700028 0.5289346 0.5513573 0.5976199 0.6020743 0.7919985 0.8670018 0.8890604 0.9110129 0.9421928 1.0488547 1.0923390 1.0974314 1.1256651 1.1338417 1.1718306 1.1912622 1.2075116 1.2105655 1.2197421 1.2869729 1.2977730 1.3145381 1.3308349 1.4241582 1.5031762 1.5365739 1.5846870 1.6016234 1.6520842 1.6796364 1.7011079 1.7291311 1.8254740 1.8706159 1.8889283 1.9727049 1.9930210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.52000 0.88000 3644 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849846 -3.3847823 -3.3803048 -3.3801065 -3.3761968 -3.3761530 -2.0033988 -2.0033329 -2.0031757 -2.0031659 -2.0029584 -2.0029396 -2.0023373 -2.0023233 -2.0021610 -2.0020748 -1.4532119 -0.4196377 -0.3855673 -0.3681709 -0.2144493 -0.2069732 0.2107512 0.2139801 0.3266584 0.3290608 0.3471790 0.3666767 0.3969883 0.4059068 0.4231059 0.4472413 0.4671657 0.4704470 0.5233080 0.5404620 0.5924914 0.5950251 0.8016673 0.8707876 0.8956439 0.9210090 0.9420984 1.0501993 1.0976741 1.1061145 1.1250598 1.1329274 1.1704768 1.1933573 1.2065246 1.2080476 1.2158579 1.2878187 1.2913204 1.3157252 1.3408367 1.4363936 1.5180263 1.5385541 1.5888501 1.6222670 1.6384557 1.6728167 1.7078634 1.7337719 1.8215979 1.8651290 1.8847403 1.9558639 1.9803536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.54000 0.88000 3645 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851736 -3.3848024 -3.3802876 -3.3799231 -3.3762140 -3.3761343 -2.0033961 -2.0033326 -2.0031713 -2.0031615 -2.0029560 -2.0029370 -2.0023530 -2.0023120 -2.0021635 -2.0020782 -1.4529902 -0.4171596 -0.3891278 -0.3678793 -0.2140504 -0.2059519 0.2102463 0.2138657 0.3246620 0.3280189 0.3484282 0.3682922 0.3962905 0.4056552 0.4207013 0.4479857 0.4688548 0.4715241 0.5182219 0.5302201 0.5864839 0.5903515 0.8107281 0.8760645 0.9015547 0.9317868 0.9455668 1.0440074 1.0895819 1.1127339 1.1265177 1.1407665 1.1696485 1.1958771 1.2045802 1.2070310 1.2133169 1.2775144 1.2928893 1.3247170 1.3544607 1.4427471 1.5240794 1.5391160 1.5874417 1.6254740 1.6509560 1.6724461 1.7148608 1.7460844 1.8185796 1.8539103 1.8856511 1.9374896 1.9675806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.56000 0.88000 3646 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853240 -3.3848181 -3.3802744 -3.3797766 -3.3762278 -3.3761189 -2.0033782 -2.0033264 -2.0031630 -2.0031575 -2.0029573 -2.0029293 -2.0023555 -2.0023028 -2.0021638 -2.0020667 -1.4528146 -0.4144007 -0.3926905 -0.3676957 -0.2137023 -0.2052212 0.2075150 0.2169529 0.3227522 0.3264859 0.3495429 0.3693765 0.3957223 0.4059534 0.4186851 0.4497640 0.4684668 0.4736950 0.5136019 0.5216915 0.5803061 0.5876991 0.8178353 0.8836476 0.9059503 0.9389083 0.9558834 1.0325635 1.0760610 1.1160028 1.1279346 1.1517617 1.1700193 1.1991110 1.2011289 1.2074451 1.2121500 1.2670716 1.2953879 1.3354076 1.3708891 1.4421814 1.5223804 1.5366704 1.5865518 1.6232255 1.6665798 1.6785604 1.7302125 1.7603294 1.8157701 1.8452069 1.8826373 1.9215843 1.9548530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.58000 0.88000 3647 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854333 -3.3848291 -3.3802650 -3.3796719 -3.3762380 -3.3761081 -2.0033742 -2.0033192 -2.0031744 -2.0031544 -2.0029583 -2.0029215 -2.0023850 -2.0022973 -2.0021718 -2.0020688 -1.4526876 -0.4114699 -0.3961735 -0.3675893 -0.2134356 -0.2047346 0.2055538 0.2197372 0.3211501 0.3249161 0.3504314 0.3700060 0.3953099 0.4064922 0.4171111 0.4525582 0.4668166 0.4756420 0.5092574 0.5159491 0.5753938 0.5859807 0.8224566 0.8928597 0.9084755 0.9436601 0.9697615 1.0195635 1.0617637 1.1144738 1.1304943 1.1589069 1.1756453 1.1962567 1.2019200 1.2075981 1.2118813 1.2583178 1.2971501 1.3463259 1.3882727 1.4362716 1.5142983 1.5334343 1.5868557 1.6230257 1.6787572 1.6839397 1.7529112 1.7739879 1.8121521 1.8391288 1.8760259 1.9102403 1.9399975 1.9855262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.60000 0.88000 3648 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855003 -3.3848365 -3.3802588 -3.3796074 -3.3762441 -3.3761018 -2.0033807 -2.0033219 -2.0031762 -2.0031552 -2.0029619 -2.0029390 -2.0023884 -2.0022732 -2.0021746 -2.0020712 -1.4526106 -0.4086278 -0.3993374 -0.3675358 -0.2132700 -0.2044567 0.2043811 0.2216822 0.3200388 0.3237886 0.3510030 0.3703184 0.3950590 0.4069731 0.4160827 0.4561245 0.4640782 0.4769086 0.5058699 0.5130323 0.5722609 0.5849952 0.8248942 0.9013816 0.9092103 0.9472165 0.9824904 1.0083965 1.0499730 1.1106831 1.1327059 1.1646700 1.1822091 1.1917015 1.2038899 1.2070589 1.2115211 1.2522683 1.2983420 1.3556370 1.4031378 1.4290929 1.5038094 1.5315583 1.5877330 1.6235671 1.6821326 1.6929856 1.7742678 1.7853256 1.8068539 1.8347607 1.8712670 1.9046759 1.9225528 1.9780196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.62000 0.88000 3649 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855229 -3.3848388 -3.3802568 -3.3795857 -3.3762459 -3.3760998 -2.0033797 -2.0033219 -2.0031717 -2.0031560 -2.0029618 -2.0029388 -2.0023890 -2.0022748 -2.0021739 -2.0020705 -1.4525849 -0.4070437 -0.4010272 -0.3675197 -0.2132143 -0.2043661 0.2039913 0.2223819 0.3196328 0.3233861 0.3512004 0.3704101 0.3949760 0.4071633 0.4157176 0.4592144 0.4612845 0.4773447 0.5046145 0.5121577 0.5711853 0.5846739 0.8256401 0.9056962 0.9085605 0.9485972 0.9888474 1.0030650 1.0449959 1.1088427 1.1335246 1.1674410 1.1845414 1.1899182 1.2043463 1.2070741 1.2111285 1.2500744 1.2987245 1.3594752 1.4094381 1.4257460 1.4987187 1.5309707 1.5881881 1.6238473 1.6825159 1.6973434 1.7841724 1.7912687 1.8020137 1.8326688 1.8702885 1.9055996 1.9114570 1.9761605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.22000 0.90000 3650 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844522 -3.3844127 -3.3805956 -3.3805571 -3.3766042 -3.3757753 -2.0033018 -2.0032313 -2.0031802 -2.0031752 -2.0031734 -2.0030950 -2.0023445 -2.0022993 -2.0021876 -2.0021477 -1.4588170 -0.3986632 -0.3914189 -0.3548609 -0.2748410 -0.1905214 0.2305039 0.2820677 0.3089616 0.3117501 0.3350671 0.3667204 0.3697915 0.4521179 0.4619856 0.4802411 0.4828256 0.4850051 0.5801253 0.5817907 0.6853297 0.6916297 0.7371606 0.8460481 0.8676298 0.9169718 0.9630637 0.9755143 1.0036100 1.0222989 1.0573017 1.0646159 1.0918986 1.1256136 1.1476923 1.1806217 1.2363367 1.2491203 1.2754916 1.2860476 1.2924381 1.3340580 1.3602597 1.5547904 1.6214576 1.6317589 1.6481759 1.6728375 1.7004987 1.7575722 1.7698881 1.8789567 1.9115363 1.9323571 1.9956991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.24000 0.90000 3651 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844599 -3.3841933 -3.3808180 -3.3805539 -3.3765806 -3.3757976 -2.0033183 -2.0032525 -2.0031867 -2.0031761 -2.0031700 -2.0030935 -2.0023478 -2.0023037 -2.0021898 -2.0021480 -1.4584926 -0.4031139 -0.3897135 -0.3547389 -0.2695294 -0.1930136 0.2345636 0.2787484 0.3099980 0.3124766 0.3286695 0.3652890 0.3728674 0.4508322 0.4625322 0.4772064 0.4790580 0.4814720 0.5743485 0.5867708 0.6782846 0.6877271 0.7464804 0.8482478 0.8682000 0.9239040 0.9615590 0.9729508 1.0179784 1.0198956 1.0465687 1.0721434 1.0955473 1.1120141 1.1447498 1.1858453 1.2464499 1.2557670 1.2784050 1.2820259 1.2938033 1.3295162 1.3706856 1.5527324 1.6126921 1.6365838 1.6665639 1.6821050 1.7040263 1.7688020 1.7821683 1.8681231 1.8990504 1.9320216 1.9960486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1074.949 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.26000 0.90000 3652 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844876 -3.3839265 -3.3810859 -3.3805313 -3.3765534 -3.3758225 -2.0033181 -2.0032605 -2.0031836 -2.0031665 -2.0031591 -2.0030882 -2.0023463 -2.0022953 -2.0021889 -2.0021402 -1.4581289 -0.4073355 -0.3877441 -0.3552107 -0.2637872 -0.1956549 0.2371809 0.2766933 0.3097081 0.3138110 0.3225581 0.3644894 0.3761520 0.4492051 0.4625800 0.4739574 0.4749496 0.4784512 0.5697180 0.5906048 0.6698117 0.6836355 0.7561732 0.8529374 0.8692917 0.9250778 0.9544122 0.9756217 1.0168319 1.0301973 1.0390070 1.0805612 1.0911988 1.1141299 1.1469518 1.1905612 1.2552579 1.2615293 1.2768781 1.2819858 1.2982907 1.3274879 1.3836834 1.5443864 1.5888186 1.6469493 1.6819400 1.6954357 1.7164279 1.7721596 1.7975714 1.8641974 1.8864933 1.9278181 1.9993453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.28000 0.90000 3653 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845186 -3.3836341 -3.3813811 -3.3805059 -3.3765238 -3.3758506 -2.0033222 -2.0032720 -2.0031980 -2.0031767 -2.0031563 -2.0030781 -2.0023450 -2.0022851 -2.0021936 -2.0021338 -1.4577321 -0.4111950 -0.3856189 -0.3562036 -0.2577792 -0.1983460 0.2371498 0.2771296 0.3051044 0.3155471 0.3204713 0.3639346 0.3795444 0.4469575 0.4618893 0.4706021 0.4712396 0.4756080 0.5663029 0.5931129 0.6610067 0.6795053 0.7643326 0.8593972 0.8716352 0.9212040 0.9449307 0.9798468 1.0127172 1.0291809 1.0457305 1.0784982 1.0939703 1.1324440 1.1510298 1.1946641 1.2577864 1.2678279 1.2752658 1.2848865 1.3049800 1.3271173 1.3981756 1.5315613 1.5622799 1.6526382 1.6895921 1.7120667 1.7369462 1.7664872 1.8141564 1.8679379 1.8795372 1.9181173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 778.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.30000 0.90000 3654 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845516 -3.3833210 -3.3816974 -3.3804784 -3.3764923 -3.3758798 -2.0033178 -2.0032880 -2.0031874 -2.0031721 -2.0031415 -2.0030577 -2.0023227 -2.0022902 -2.0021770 -2.0021284 -1.4573090 -0.4146194 -0.3834072 -0.3576447 -0.2516619 -0.2009884 0.2343062 0.2798172 0.2974708 0.3177339 0.3219132 0.3633394 0.3829737 0.4438698 0.4603067 0.4672809 0.4682271 0.4729693 0.5640381 0.5942529 0.6524582 0.6752360 0.7700376 0.8632087 0.8783706 0.9145713 0.9377365 0.9799325 1.0070651 1.0253696 1.0543194 1.0789427 1.1099299 1.1507672 1.1576197 1.1985963 1.2532241 1.2750263 1.2781206 1.2872766 1.3143759 1.3285900 1.4135426 1.5154497 1.5349705 1.6548335 1.6934969 1.7307930 1.7438907 1.7686531 1.8315084 1.8697010 1.8852295 1.9085458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.090 92.575 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.32000 0.90000 3655 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845870 -3.3829930 -3.3820303 -3.3804485 -3.3764588 -3.3759109 -2.0033151 -2.0032936 -2.0031871 -2.0031751 -2.0031220 -2.0030322 -2.0023124 -2.0022888 -2.0021686 -2.0021241 -1.4568667 -0.4175580 -0.3811730 -0.3594674 -0.2455820 -0.2034869 0.2296528 0.2805035 0.2927229 0.3203270 0.3245079 0.3625479 0.3863401 0.4399478 0.4578488 0.4641511 0.4657029 0.4707683 0.5626495 0.5940821 0.6445759 0.6704912 0.7731964 0.8612566 0.8906992 0.9074782 0.9340349 0.9744431 1.0021799 1.0230264 1.0624557 1.0908243 1.1273496 1.1597511 1.1732922 1.2022190 1.2462662 1.2797643 1.2838156 1.2900156 1.3244498 1.3336571 1.4291616 1.4969254 1.5083202 1.6552364 1.6958339 1.7272222 1.7490329 1.7884363 1.8468154 1.8683557 1.8935552 1.9088171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.34000 0.90000 3656 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846238 -3.3826541 -3.3823748 -3.3804182 -3.3764244 -3.3759430 -2.0033161 -2.0033015 -2.0031903 -2.0031787 -2.0030952 -2.0030241 -2.0023165 -2.0022937 -2.0021663 -2.0021195 -1.4564124 -0.4199750 -0.3789789 -0.3616132 -0.2396763 -0.2057561 0.2242852 0.2736995 0.2961691 0.3232455 0.3275454 0.3615161 0.3895188 0.4354319 0.4546245 0.4613687 0.4631670 0.4693166 0.5616360 0.5927427 0.6377185 0.6647608 0.7743108 0.8563124 0.9007133 0.9049705 0.9320655 0.9674460 1.0000213 1.0252355 1.0706507 1.1078757 1.1443506 1.1654722 1.1902888 1.2055586 1.2381051 1.2827921 1.2879402 1.2959074 1.3314240 1.3459070 1.4441075 1.4766077 1.4844383 1.6551432 1.6953145 1.7094625 1.7653171 1.8035583 1.8525778 1.8738171 1.8911290 1.9231445 1.9836755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.36000 0.90000 3657 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846609 -3.3827256 -3.3823096 -3.3803877 -3.3763895 -3.3759754 -2.0033159 -2.0033063 -2.0031899 -2.0031787 -2.0030616 -2.0030147 -2.0023133 -2.0022908 -2.0021618 -2.0021078 -1.4559535 -0.4218465 -0.3768839 -0.3640303 -0.2340713 -0.2077233 0.2189546 0.2646589 0.3021600 0.3263905 0.3307523 0.3603179 0.3923678 0.4306406 0.4507921 0.4591066 0.4603904 0.4686663 0.5603305 0.5904081 0.6321505 0.6575244 0.7741706 0.8513271 0.8947695 0.9139115 0.9322487 0.9650405 1.0025408 1.0312013 1.0791388 1.1263433 1.1594617 1.1706301 1.2042155 1.2093504 1.2295515 1.2850613 1.2898186 1.3043208 1.3381702 1.3623259 1.4486680 1.4631140 1.4673341 1.6553867 1.6820933 1.7040544 1.7793893 1.8059369 1.8569779 1.8650928 1.9006686 1.9367021 1.9779197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.38000 0.90000 3658 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846975 -3.3830764 -3.3819654 -3.3803572 -3.3763544 -3.3760076 -2.0033210 -2.0033091 -2.0031811 -2.0031746 -2.0030378 -2.0030080 -2.0023050 -2.0022810 -2.0021610 -2.0020966 -1.4554973 -0.4231607 -0.3749405 -0.3666747 -0.2288813 -0.2093323 0.2141467 0.2555451 0.3082541 0.3295880 0.3339111 0.3591666 0.3947287 0.4258434 0.4465569 0.4573711 0.4576464 0.4685985 0.5581033 0.5872187 0.6278750 0.6485150 0.7736454 0.8482927 0.8891830 0.9108305 0.9383263 0.9699742 1.0105920 1.0399117 1.0880412 1.1438096 1.1714597 1.1753774 1.2105389 1.2167148 1.2211362 1.2866988 1.2907146 1.3118650 1.3465508 1.3802042 1.4278937 1.4567531 1.4761547 1.6550244 1.6652374 1.7047357 1.7880526 1.7978409 1.8452192 1.8626879 1.9171049 1.9493080 1.9747242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1164.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.40000 0.90000 3659 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847337 -3.3834219 -3.3816267 -3.3803272 -3.3763200 -3.3760395 -2.0033258 -2.0033125 -2.0031784 -2.0031691 -2.0030215 -2.0029952 -2.0022987 -2.0022804 -2.0021562 -2.0020913 -1.4550511 -0.4239156 -0.3731922 -0.3695069 -0.2242072 -0.2105450 0.2101866 0.2468145 0.3138357 0.3324937 0.3368157 0.3584576 0.3964517 0.4212506 0.4421456 0.4545528 0.4568556 0.4688871 0.5546089 0.5832170 0.6244525 0.6379291 0.7736019 0.8481094 0.8843287 0.9048861 0.9408290 0.9827578 1.0230483 1.0508525 1.0974880 1.1583805 1.1756076 1.1829481 1.2108566 1.2163395 1.2235949 1.2881451 1.2905740 1.3161767 1.3570253 1.3935813 1.4103488 1.4603928 1.4887370 1.6427496 1.6631034 1.7056163 1.7804145 1.7872675 1.8342000 1.8632185 1.9335854 1.9590211 1.9725654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.42000 0.90000 3660 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837571 -3.3812996 -3.3802984 -3.3762866 -3.3760706 -2.0033353 -2.0033149 -2.0031828 -2.0031693 -2.0029961 -2.0029804 -2.0022972 -2.0022813 -2.0021505 -2.0020837 -1.4546216 -0.4241193 -0.3725143 -0.3716489 -0.2201382 -0.2113366 0.2072926 0.2386563 0.3186532 0.3344497 0.3394247 0.3586877 0.3974588 0.4170241 0.4377759 0.4518143 0.4570796 0.4693751 0.5498866 0.5782828 0.6210403 0.6264653 0.7748918 0.8509132 0.8805024 0.9009101 0.9395543 0.9994015 1.0381216 1.0634539 1.1074030 1.1658807 1.1768717 1.1894967 1.2073515 1.2169995 1.2266085 1.2883587 1.2902434 1.3178466 1.3686013 1.3795879 1.4230349 1.4766659 1.5001253 1.6272370 1.6682846 1.7058754 1.7591802 1.7710905 1.8384245 1.8586611 1.9411798 1.9602233 1.9842045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.44000 0.90000 3661 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848022 -3.3840763 -3.3809887 -3.3802706 -3.3762542 -3.3761001 -2.0033524 -2.0033115 -2.0031793 -2.0031641 -2.0029813 -2.0029711 -2.0022904 -2.0022816 -2.0021338 -2.0020757 -1.4542153 -0.4237905 -0.3756207 -0.3703732 -0.2167742 -0.2116684 0.2055926 0.2311818 0.3225797 0.3348269 0.3418927 0.3601382 0.3977846 0.4133089 0.4336242 0.4493480 0.4582305 0.4699502 0.5442552 0.5720866 0.6151697 0.6168040 0.7782627 0.8561792 0.8781117 0.8999155 0.9370847 1.0162448 1.0546599 1.0768627 1.1177840 1.1603301 1.1818216 1.1927719 1.2063623 1.2166438 1.2263286 1.2861539 1.2931660 1.3198319 1.3555480 1.3867623 1.4442781 1.5010924 1.5101682 1.6139152 1.6761121 1.7049079 1.7319409 1.7550141 1.8453716 1.8537134 1.9293528 1.9725724 1.9964214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.46000 0.90000 3662 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848337 -3.3843748 -3.3806992 -3.3802449 -3.3762250 -3.3761276 -2.0033747 -2.0033111 -2.0031758 -2.0031660 -2.0029747 -2.0029567 -2.0023106 -2.0022981 -2.0021424 -2.0020722 -1.4538384 -0.4229561 -0.3788410 -0.3693267 -0.2143342 -0.2113755 0.2051264 0.2244633 0.3254948 0.3337884 0.3441565 0.3625624 0.3975776 0.4102361 0.4297974 0.4472794 0.4601790 0.4705207 0.5381151 0.5642040 0.6052765 0.6112131 0.7840687 0.8622525 0.8784326 0.9018290 0.9347114 1.0313932 1.0719216 1.0897947 1.1275828 1.1494436 1.1832692 1.1935046 1.2067979 1.2140377 1.2240281 1.2850699 1.2968345 1.3233194 1.3365252 1.4031047 1.4671593 1.5166027 1.5316838 1.6035918 1.6857974 1.7001381 1.7059169 1.7409193 1.8411059 1.8596000 1.9123558 1.9827357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 695.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.48000 0.90000 3663 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848620 -3.3846464 -3.3804352 -3.3802214 -3.3761977 -3.3761526 -2.0033755 -2.0033140 -2.0031681 -2.0031622 -2.0029588 -2.0029306 -2.0023073 -2.0022998 -2.0021374 -2.0020691 -1.4534962 -0.4216519 -0.3821417 -0.3685059 -0.2130951 -0.2102194 0.2058403 0.2185542 0.3272121 0.3319990 0.3461119 0.3654112 0.3970477 0.4079479 0.4263625 0.4457661 0.4626987 0.4710063 0.5318433 0.5545480 0.5974796 0.6044583 0.7920100 0.8664445 0.8836695 0.9062241 0.9333309 1.0434466 1.0893007 1.1012425 1.1338702 1.1382291 1.1789666 1.1944584 1.2076999 1.2119682 1.2209010 1.2861668 1.2999734 1.3199985 1.3318695 1.4193600 1.4894286 1.5226126 1.5630074 1.5971758 1.6776228 1.6943185 1.6982536 1.7321250 1.8342611 1.8667002 1.8963403 1.9829884 1.9994456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.985 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.50000 0.90000 3664 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848885 -3.3848877 -3.3802014 -3.3802006 -3.3761753 -3.3761739 -2.0033984 -2.0033181 -2.0031739 -2.0031657 -2.0029501 -2.0029359 -2.0023349 -2.0023200 -2.0021389 -2.0020750 -1.4531936 -0.4199215 -0.3855019 -0.3678882 -0.2125021 -0.2087802 0.2075706 0.2134947 0.3273961 0.3301885 0.3477985 0.3681422 0.3963873 0.4065447 0.4233295 0.4449786 0.4655373 0.4713243 0.5257382 0.5437030 0.5917444 0.5970836 0.8010494 0.8695402 0.8920570 0.9127874 0.9340029 1.0506145 1.1027563 1.1105029 1.1276801 1.1357139 1.1755876 1.1945095 1.2074261 1.2105668 1.2173343 1.2883205 1.2937114 1.3186605 1.3411512 1.4332645 1.5077385 1.5272019 1.5885108 1.6008918 1.6558337 1.6846382 1.7066388 1.7319543 1.8282964 1.8655669 1.8878512 1.9722461 1.9912072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.52000 0.90000 3665 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850963 -3.3849096 -3.3801827 -3.3800006 -3.3761944 -3.3761541 -2.0034079 -2.0033322 -2.0031758 -2.0031670 -2.0029448 -2.0029283 -2.0023449 -2.0023251 -2.0021555 -2.0020776 -1.4529348 -0.4178167 -0.3888971 -0.3674431 -0.2120478 -0.2075715 0.2090248 0.2103368 0.3260118 0.3287772 0.3493097 0.3703847 0.3957335 0.4060434 0.4206922 0.4451228 0.4683528 0.4714502 0.5200095 0.5327050 0.5874607 0.5899394 0.8096529 0.8743947 0.8991717 0.9213842 0.9383226 1.0505456 1.1004907 1.1166174 1.1311814 1.1348195 1.1741538 1.1951599 1.2054376 1.2106468 1.2147199 1.2809287 1.2917497 1.3267262 1.3543166 1.4427437 1.5173042 1.5325963 1.5910449 1.6283059 1.6406202 1.6749748 1.7133251 1.7407411 1.8235723 1.8548656 1.8890838 1.9556106 1.9801787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.54000 0.90000 3666 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849279 -3.3801678 -3.3798354 -3.3762097 -3.3761370 -2.0033978 -2.0033243 -2.0031642 -2.0031624 -2.0029471 -2.0029317 -2.0023519 -2.0023185 -2.0021602 -2.0020771 -1.4527236 -0.4153979 -0.3922981 -0.3671375 -0.2116521 -0.2066676 0.2058252 0.2131002 0.3240952 0.3272307 0.3506610 0.3719581 0.3951713 0.4062967 0.4184577 0.4464064 0.4697947 0.4722960 0.5146631 0.5227366 0.5825369 0.5853125 0.8163747 0.8823020 0.9030740 0.9304917 0.9478397 1.0427702 1.0865219 1.1182254 1.1354798 1.1456931 1.1720714 1.1982162 1.2026346 1.2108701 1.2133228 1.2695216 1.2944948 1.3373032 1.3708519 1.4464073 1.5189229 1.5350326 1.5920973 1.6285519 1.6575839 1.6709241 1.7218182 1.7542348 1.8197914 1.8443245 1.8898109 1.9382597 1.9670057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1022.543 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.34000 0.56000 0.90000 3667 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853964 -3.3849416 -3.3801566 -3.3797100 -3.3762222 -3.3761236 -2.0033875 -2.0033247 -2.0031733 -2.0031593 -2.0029546 -2.0029269 -2.0023680 -2.0023128 -2.0021663 -2.0020710 -1.4525626 -0.4127423 -0.3956581 -0.3669404 -0.2113329 -0.2060361 0.2033191 0.2159744 0.3223202 0.3255126 0.3517861 0.3728958 0.3947344 0.4069763 0.4166527 0.4489607 0.4686540 0.4745020 0.5093353 0.5152535 0.5772554 0.5831471 0.8206933 0.8925874 0.9048905 0.9381940 0.9618354 1.0302689 1.0697040 1.1172688 1.1394303 1.1565643 1.1734395 1.1988928 1.2016285 1.2098128 1.2130723 1.2596231 1.2966946 1.3484887 1.3894669 1.4444876 1.5170627 1.5302389 1.5928704 1.6247649 1.6716116 1.6773575 1.7378401 1.7686119 1.8161992 1.8365347 1.8866205 1.9231928 1.9501520 1.9882618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.58000 0.90000 3668 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854847 -3.3849512 -3.3801490 -3.3796249 -3.3762302 -3.3761150 -2.0033768 -2.0033323 -2.0031768 -2.0031575 -2.0029577 -2.0029212 -2.0023899 -2.0023047 -2.0021709 -2.0020687 -1.4524540 -0.4099829 -0.3988704 -0.3668251 -0.2111122 -0.2056365 0.2016498 0.2183007 0.3209441 0.3240487 0.3525958 0.3733721 0.3944373 0.4076934 0.4153430 0.4527120 0.4659947 0.4764027 0.5043869 0.5109814 0.5734353 0.5818587 0.8230300 0.9013638 0.9075017 0.9439277 0.9774787 1.0169724 1.0533652 1.1142627 1.1426545 1.1640259 1.1800228 1.1950127 1.2030012 1.2086357 1.2126074 1.2522002 1.2981402 1.3588547 1.4076380 1.4391597 1.5118231 1.5228032 1.5934494 1.6241077 1.6764889 1.6869487 1.7603764 1.7815538 1.8114316 1.8321280 1.8806553 1.9122692 1.9299469 1.9807711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.60000 0.90000 3669 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855297 -3.3849552 -3.3801450 -3.3795813 -3.3762340 -3.3761110 -2.0033824 -2.0033261 -2.0031761 -2.0031587 -2.0029496 -2.0029404 -2.0023910 -2.0023129 -2.0021699 -2.0020791 -1.4523994 -0.4075821 -0.4014925 -0.3667724 -0.2110007 -0.2054427 0.2008173 0.2196086 0.3201692 0.3232279 0.3530181 0.3735629 0.3942913 0.4081438 0.4146378 0.4572806 0.4620331 0.4774634 0.5015296 0.5090457 0.5714493 0.5812440 0.8240178 0.9034270 0.9129636 0.9470621 0.9912537 1.0062203 1.0414855 1.1116940 1.1444219 1.1691079 1.1843947 1.1944740 1.2007368 1.2089180 1.2120091 1.2481622 1.2988367 1.3656330 1.4202228 1.4346859 1.5042297 1.5195868 1.5938497 1.6242955 1.6791335 1.6919662 1.7808004 1.7901711 1.8039934 1.8297535 1.8763978 1.9077277 1.9135328 1.9787481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.20000 0.92000 3670 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845441 -3.3845104 -3.3804941 -3.3804621 -3.3766257 -3.3757553 -2.0032875 -2.0032102 -2.0031762 -2.0031749 -2.0031685 -2.0030951 -2.0023169 -2.0022819 -2.0021768 -2.0021448 -1.4591153 -0.3945678 -0.3923543 -0.3552953 -0.2800568 -0.1881096 0.2258195 0.2860764 0.3074392 0.3114935 0.3410022 0.3667991 0.3686803 0.4533969 0.4609642 0.4830230 0.4862562 0.4888466 0.5763823 0.5863898 0.6908130 0.6962823 0.7289808 0.8472799 0.8660441 0.9073869 0.9646711 0.9775368 0.9870618 1.0272490 1.0520539 1.0709588 1.0952909 1.1339294 1.1547234 1.1748662 1.2275361 1.2407985 1.2725418 1.2859974 1.2948716 1.3394389 1.3526991 1.5556461 1.6147126 1.6285585 1.6356992 1.6650309 1.6992678 1.7418504 1.7625595 1.8928087 1.9227841 1.9401395 1.9935257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.22000 0.92000 3671 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845527 -3.3843048 -3.3807027 -3.3804576 -3.3766034 -3.3757761 -2.0033004 -2.0032314 -2.0031783 -2.0031748 -2.0031695 -2.0030940 -2.0023315 -2.0022952 -2.0021824 -2.0021454 -1.4587986 -0.3985688 -0.3912934 -0.3551946 -0.2748040 -0.1904421 0.2304439 0.2821524 0.3088669 0.3121272 0.3340830 0.3672930 0.3698181 0.4522238 0.4617033 0.4801729 0.4823039 0.4852769 0.5801520 0.5812458 0.6833058 0.6924452 0.7385493 0.8490878 0.8667952 0.9157758 0.9634408 0.9755858 1.0032595 1.0240804 1.0556283 1.0606892 1.0969463 1.1200413 1.1514791 1.1802180 1.2379718 1.2479729 1.2759752 1.2865856 1.2918019 1.3339714 1.3607720 1.5555860 1.6128001 1.6308409 1.6596463 1.6749823 1.7008727 1.7575888 1.7685099 1.8778432 1.9050453 1.9434418 1.9898842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.24000 0.92000 3672 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845793 -3.3840524 -3.3809580 -3.3804364 -3.3765782 -3.3757997 -2.0033126 -2.0032543 -2.0031973 -2.0031736 -2.0031623 -2.0030927 -2.0023356 -2.0023015 -2.0021867 -2.0021435 -1.4584376 -0.4029318 -0.3894076 -0.3556975 -0.2690534 -0.1929694 0.2343948 0.2787265 0.3100382 0.3134343 0.3261344 0.3667045 0.3729273 0.4507740 0.4620756 0.4770465 0.4779996 0.4820522 0.5749373 0.5850507 0.6741858 0.6882176 0.7494948 0.8528756 0.8681219 0.9197962 0.9572167 0.9771464 1.0169937 1.0222117 1.0426484 1.0711005 1.0987962 1.1108942 1.1528942 1.1848871 1.2476517 1.2545799 1.2791857 1.2817801 1.2946896 1.3309426 1.3714643 1.5489451 1.5937954 1.6422560 1.6813771 1.6899376 1.7066392 1.7674991 1.7812021 1.8670450 1.8873198 1.9381611 1.9952398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 713.552 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.26000 0.92000 3673 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846091 -3.3837725 -3.3812398 -3.3804121 -3.3765495 -3.3758262 -2.0033101 -2.0032650 -2.0031884 -2.0031775 -2.0031523 -2.0030878 -2.0023314 -2.0022778 -2.0021863 -2.0021298 -1.4580386 -0.4070112 -0.3873031 -0.3567258 -0.2629741 -0.1955953 0.2364202 0.2771792 0.3087688 0.3151420 0.3201324 0.3663325 0.3762097 0.4488227 0.4618485 0.4737574 0.4738992 0.4790006 0.5708039 0.5877003 0.6648409 0.6838622 0.7596017 0.8589917 0.8698103 0.9188446 0.9476008 0.9810605 1.0140404 1.0260854 1.0437355 1.0822242 1.0854125 1.1263197 1.1560603 1.1893914 1.2563196 1.2597862 1.2764884 1.2831682 1.3003493 1.3301421 1.3839306 1.5376427 1.5703965 1.6506433 1.6907430 1.7080653 1.7269821 1.7679729 1.7973634 1.8636650 1.8753433 1.9244258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.28000 0.92000 3674 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846415 -3.3834689 -3.3815462 -3.3803856 -3.3765190 -3.3758547 -2.0033121 -2.0032818 -2.0031862 -2.0031726 -2.0031441 -2.0030631 -2.0023094 -2.0022826 -2.0021725 -2.0021299 -1.4576082 -0.4107033 -0.3850698 -0.3582016 -0.2567255 -0.1982232 0.2354982 0.2785218 0.3016664 0.3171715 0.3200308 0.3658741 0.3795666 0.4461256 0.4608039 0.4703303 0.4704251 0.4761397 0.5678007 0.5891190 0.6558281 0.6793996 0.7676743 0.8664046 0.8717903 0.9143261 0.9391730 0.9818393 1.0060051 1.0248707 1.0546822 1.0804105 1.0969544 1.1453678 1.1601498 1.1936351 1.2580169 1.2662931 1.2759726 1.2857731 1.3083269 1.3307308 1.3974818 1.5227646 1.5448649 1.6553486 1.6945396 1.7275502 1.7498944 1.7604866 1.8161723 1.8655048 1.8736449 1.9095000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.30000 0.92000 3675 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846764 -3.3831484 -3.3818719 -3.3803571 -3.3764863 -3.3758851 -2.0033125 -2.0032920 -2.0031865 -2.0031765 -2.0031342 -2.0030579 -2.0023157 -2.0022867 -2.0021749 -2.0021273 -1.4571537 -0.4139471 -0.3827737 -0.3600537 -0.2504551 -0.2007579 0.2319270 0.2817270 0.2929606 0.3196735 0.3224661 0.3651557 0.3829173 0.4425833 0.4588332 0.4671770 0.4672968 0.4736566 0.5657775 0.5893472 0.6474975 0.6746136 0.7731770 0.8666618 0.8802575 0.9084869 0.9345433 0.9763501 0.9998524 1.0222894 1.0654970 1.0891807 1.1131702 1.1622858 1.1672118 1.1974937 1.2529587 1.2744184 1.2790992 1.2880907 1.3182586 1.3330715 1.4116299 1.5050704 1.5187047 1.6577788 1.6974035 1.7349438 1.7486314 1.7802623 1.8362344 1.8645461 1.8819034 1.9012250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 879.838 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.32000 0.92000 3676 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847123 -3.3828145 -3.3822116 -3.3803275 -3.3764522 -3.3759168 -2.0033123 -2.0033004 -2.0031906 -2.0031805 -2.0031186 -2.0030428 -2.0023164 -2.0022898 -2.0021718 -2.0021230 -1.4566825 -0.4166996 -0.3804779 -0.3622193 -0.2442998 -0.2031105 0.2268823 0.2787389 0.2916453 0.3225575 0.3255921 0.3641069 0.3861635 0.4383345 0.4559728 0.4641664 0.4644640 0.4718143 0.5643605 0.5885075 0.6401563 0.6690827 0.7762099 0.8613315 0.8911918 0.9046101 0.9324293 0.9666023 0.9976592 1.0233209 1.0752791 1.1053081 1.1304481 1.1680834 1.1842849 1.2013674 1.2458722 1.2817782 1.2834883 1.2915364 1.3287962 1.3383657 1.4259369 1.4852911 1.4933522 1.6591430 1.7001260 1.7146954 1.7646539 1.8005633 1.8547762 1.8646653 1.8817422 1.9123243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.34000 0.92000 3677 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847489 -3.3825598 -3.3824719 -3.3802967 -3.3764174 -3.3759487 -2.0033106 -2.0033018 -2.0031896 -2.0031745 -2.0030636 -2.0030109 -2.0023124 -2.0022734 -2.0021616 -2.0021043 -1.4562025 -0.4189314 -0.3782435 -0.3646434 -0.2383866 -0.2052042 0.2213903 0.2694023 0.2973999 0.3257167 0.3290145 0.3627609 0.3891847 0.4336597 0.4523660 0.4614200 0.4616547 0.4707344 0.5629634 0.5867476 0.6340655 0.6622700 0.7773420 0.8547682 0.8941710 0.9085084 0.9299344 0.9592015 1.0010056 1.0283092 1.0843798 1.1243661 1.1473484 1.1725174 1.1997509 1.2053664 1.2381347 1.2856767 1.2876676 1.2994113 1.3373978 1.3495232 1.4397969 1.4639248 1.4711779 1.6602232 1.6923476 1.7036288 1.7795273 1.8094044 1.8641233 1.8696562 1.8855319 1.9282049 1.9820352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.36000 0.92000 3678 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847863 -3.3829117 -3.3821271 -3.3802665 -3.3763823 -3.3759811 -2.0033184 -2.0033067 -2.0031896 -2.0031752 -2.0030453 -2.0030079 -2.0023096 -2.0022790 -2.0021601 -2.0020993 -1.4557212 -0.4206255 -0.3761273 -0.3672790 -0.2328325 -0.2069774 0.2161173 0.2596517 0.3038628 0.3290253 0.3325133 0.3612734 0.3918311 0.4288376 0.4482111 0.4583392 0.4595545 0.4703051 0.5609264 0.5842162 0.6293070 0.6537388 0.7773835 0.8496711 0.8913443 0.9092758 0.9307693 0.9591114 1.0101540 1.0362773 1.0931570 1.1434414 1.1623130 1.1761970 1.2077722 1.2131887 1.2294983 1.2878174 1.2896789 1.3093966 1.3453738 1.3650498 1.4391009 1.4546525 1.4560188 1.6606260 1.6726596 1.7062984 1.7916277 1.8043825 1.8600666 1.8741708 1.9015697 1.9377783 1.9760896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.38000 0.92000 3679 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848231 -3.3832607 -3.3817850 -3.3802364 -3.3763474 -3.3760133 -2.0033240 -2.0033114 -2.0031812 -2.0031733 -2.0030293 -2.0029949 -2.0023039 -2.0022806 -2.0021570 -2.0020940 -1.4552463 -0.4217749 -0.3741792 -0.3700834 -0.2277397 -0.2083876 0.2114977 0.2502446 0.3100081 0.3322840 0.3358398 0.3599802 0.3939619 0.4240993 0.4437552 0.4551605 0.4582141 0.4703257 0.5577699 0.5810083 0.6256044 0.6434144 0.7772624 0.8474956 0.8878311 0.9030629 0.9324982 0.9684395 1.0234718 1.0469064 1.1019984 1.1604683 1.1746074 1.1793689 1.2109652 1.2204214 1.2223139 1.2889529 1.2911191 1.3171304 1.3549255 1.3823312 1.4166105 1.4508853 1.4671477 1.6490330 1.6676326 1.7089777 1.7923615 1.7981448 1.8443290 1.8791268 1.9205924 1.9472746 1.9709087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.40000 0.92000 3680 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848590 -3.3836018 -3.3814514 -3.3802070 -3.3763133 -3.3760448 -2.0033282 -2.0033108 -2.0031769 -2.0031673 -2.0030117 -2.0029905 -2.0023022 -2.0022786 -2.0021566 -2.0020879 -1.4547852 -0.4223833 -0.3730468 -0.3724123 -0.2231921 -0.2094159 0.2078215 0.2413953 0.3154684 0.3350555 0.3387372 0.3594373 0.3954610 0.4196225 0.4392370 0.4520560 0.4577164 0.4706266 0.5533697 0.5770911 0.6222441 0.6317037 0.7779478 0.8487384 0.8834181 0.8986441 0.9308997 0.9838133 1.0388129 1.0599638 1.1110141 1.1711904 1.1825534 1.1848694 1.2100541 1.2166343 1.2266031 1.2883252 1.2926467 1.3207205 1.3662353 1.3871667 1.4086786 1.4590811 1.4788750 1.6318734 1.6718034 1.7113201 1.7782034 1.7879000 1.8385337 1.8761753 1.9389322 1.9554959 1.9665579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 799.143 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.42000 0.92000 3681 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848934 -3.3839307 -3.3811321 -3.3801788 -3.3762808 -3.3760749 -2.0033527 -2.0033140 -2.0031834 -2.0031656 -2.0029964 -2.0029775 -2.0022965 -2.0022866 -2.0021531 -2.0020819 -1.4543449 -0.4224642 -0.3760749 -0.3709157 -0.2192476 -0.2100683 0.2052750 0.2332218 0.3200487 0.3364696 0.3413145 0.3602514 0.3962801 0.4155550 0.4348636 0.4491526 0.4581156 0.4710733 0.5479283 0.5722381 0.6183260 0.6194766 0.7803489 0.8532409 0.8785973 0.8980183 0.9281730 1.0008729 1.0547227 1.0748576 1.1200981 1.1702489 1.1900627 1.1909588 1.2058457 1.2171251 1.2269251 1.2861502 1.2952402 1.3223544 1.3644724 1.3827526 1.4279870 1.4783291 1.4896065 1.6167979 1.6783535 1.7128768 1.7619013 1.7642363 1.8444156 1.8680583 1.9392094 1.9593509 1.9805199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.44000 0.92000 3682 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849261 -3.3842402 -3.3808313 -3.3801524 -3.3762498 -3.3761034 -2.0033679 -2.0033150 -2.0031766 -2.0031675 -2.0029818 -2.0029709 -2.0022962 -2.0022896 -2.0021508 -2.0020747 -1.4539321 -0.4220402 -0.3791976 -0.3696443 -0.2159358 -0.2103748 0.2039538 0.2258043 0.3236164 0.3360303 0.3438239 0.3625259 0.3964971 0.4120477 0.4307839 0.4465860 0.4593679 0.4715732 0.5418060 0.5659773 0.6079331 0.6132278 0.7850442 0.8600427 0.8754598 0.8999002 0.9258006 1.0175167 1.0708093 1.0900698 1.1289958 1.1624342 1.1906469 1.1963598 1.2054535 1.2163231 1.2245302 1.2845588 1.2989457 1.3252433 1.3446549 1.3977461 1.4508036 1.4977193 1.5058935 1.6047326 1.6869010 1.7128112 1.7348312 1.7482946 1.8512138 1.8597313 1.9221916 1.9732800 1.9931675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2551.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 729.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.780 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.46000 0.92000 3683 MATRIX SIZE 674 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849562 -3.3845250 -3.3805543 -3.3801275 -3.3762209 -3.3761297 -2.0033755 -2.0033094 -2.0031684 -2.0031627 -2.0029575 -2.0029333 -2.0023047 -2.0022964 -2.0021366 -2.0020707 -1.4535529 -0.4211430 -0.3823766 -0.3686101 -0.2132570 -0.2103836 0.2038607 0.2191993 0.3260334 0.3343159 0.3461434 0.3657086 0.3962758 0.4092490 0.4270896 0.4444965 0.4613498 0.4720410 0.5353669 0.5577721 0.5982891 0.6068760 0.7919567 0.8656796 0.8778135 0.9028628 0.9249559 1.0324324 1.0871432 1.1036084 1.1365827 1.1514301 1.1861744 1.1980132 1.2070080 1.2142583 1.2219906 1.2850406 1.3023890 1.3260396 1.3333172 1.4135445 1.4738953 1.5059592 1.5360284 1.5962319 1.6966095 1.7065387 1.7099474 1.7368677 1.8458541 1.8628798 1.9048411 1.9827692 1.9981566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 603.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.734 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.48000 0.92000 3684 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849835 -3.3847831 -3.3803046 -3.3801058 -3.3761956 -3.3761534 -2.0033798 -2.0033183 -2.0031710 -2.0031661 -2.0029555 -2.0029295 -2.0023071 -2.0022989 -2.0021366 -2.0020671 -1.4532128 -0.4198116 -0.3855925 -0.3677985 -0.2112209 -0.2101177 0.2048970 0.2134510 0.3271351 0.3320912 0.3481836 0.3690865 0.3958034 0.4073331 0.4238019 0.4430675 0.4638502 0.4723832 0.5289232 0.5476146 0.5911307 0.5996814 0.8001802 0.8682127 0.8871693 0.9059186 0.9269220 1.0442032 1.1025349 1.1134124 1.1380129 1.1416704 1.1811436 1.1964856 1.2072672 1.2137348 1.2194110 1.2871266 1.2976797 1.3224951 1.3413128 1.4279028 1.4944681 1.5132272 1.5683509 1.5919196 1.6806949 1.6982689 1.7082512 1.7334635 1.8375196 1.8647828 1.8923982 1.9831395 1.9955849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.50000 0.92000 3685 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850080 -3.3850075 -3.3800871 -3.3800861 -3.3761745 -3.3761732 -2.0034002 -2.0033153 -2.0031668 -2.0031629 -2.0029394 -2.0029294 -2.0023368 -2.0023197 -2.0021362 -2.0020726 -1.4529165 -0.4180920 -0.3888259 -0.3671848 -0.2101459 -0.2092747 0.2067999 0.2086472 0.3267946 0.3299442 0.3499854 0.3720754 0.3952534 0.4064245 0.4209272 0.4425264 0.4666636 0.4724988 0.5227078 0.5363419 0.5861519 0.5923135 0.8081714 0.8724087 0.8961799 0.9111114 0.9323052 1.0507905 1.1083196 1.1207675 1.1309995 1.1414199 1.1787714 1.1949692 1.2058923 1.2138699 1.2177753 1.2849856 1.2903377 1.3290807 1.3538591 1.4390642 1.5068397 1.5229928 1.5892436 1.6036351 1.6588406 1.6845602 1.7164733 1.7383535 1.8306844 1.8565417 1.8907391 1.9726058 1.9893201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.52000 0.92000 3686 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851978 -3.3850277 -3.3800699 -3.3799047 -3.3761920 -3.3761546 -2.0034276 -2.0033181 -2.0031715 -2.0031626 -2.0029372 -2.0029236 -2.0023537 -2.0023316 -2.0021379 -2.0020755 -1.4526684 -0.4160372 -0.3920558 -0.3667396 -0.2097089 -0.2081770 0.2045185 0.2095443 0.3252948 0.3280637 0.3515771 0.3743063 0.3947342 0.4064911 0.4184598 0.4431392 0.4694895 0.4722978 0.5168121 0.5252128 0.5826881 0.5854718 0.8143970 0.8802535 0.8992093 0.9221206 0.9408007 1.0497053 1.0965532 1.1215680 1.1392060 1.1445331 1.1754291 1.1970891 1.2032902 1.2136838 1.2165447 1.2725564 1.2932576 1.3392768 1.3700162 1.4458073 1.5102780 1.5328171 1.5922060 1.6341514 1.6427939 1.6733265 1.7222243 1.7497304 1.8254880 1.8447377 1.8934223 1.9564998 1.9788362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.54000 0.92000 3687 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853484 -3.3850443 -3.3800574 -3.3797579 -3.3762058 -3.3761401 -2.0033917 -2.0033355 -2.0031708 -2.0031643 -2.0029452 -2.0029314 -2.0023552 -2.0023390 -2.0021590 -2.0020813 -1.4524719 -0.4137086 -0.3952542 -0.3664324 -0.2093831 -0.2073393 0.2014356 0.2123555 0.3234601 0.3262116 0.3529274 0.3756905 0.3943045 0.4072458 0.4164148 0.4451800 0.4705349 0.4730498 0.5108520 0.5158954 0.5791988 0.5807542 0.8183030 0.8909357 0.9000171 0.9339009 0.9528668 1.0409550 1.0788400 1.1196724 1.1486348 1.1521922 1.1729896 1.2003435 1.2013460 1.2135743 1.2152049 1.2615567 1.2956679 1.3504136 1.3890871 1.4479134 1.5096905 1.5347764 1.5956201 1.6303334 1.6630122 1.6684140 1.7300530 1.7637529 1.8213327 1.8347910 1.8941953 1.9400054 1.9613120 1.9907819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.56000 0.92000 3688 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854578 -3.3850560 -3.3800487 -3.3796534 -3.3762161 -3.3761290 -2.0033993 -2.0033362 -2.0031786 -2.0031648 -2.0029556 -2.0029289 -2.0023891 -2.0023569 -2.0021690 -2.0020826 -1.4523295 -0.4111894 -0.3983692 -0.3662354 -0.2091485 -0.2067630 0.1992284 0.2149124 0.3218440 0.3245030 0.3539639 0.3763941 0.3939915 0.4082061 0.4148428 0.4487501 0.4684222 0.4753820 0.5043566 0.5101589 0.5748998 0.5790713 0.8203705 0.8967313 0.9067451 0.9424653 0.9686491 1.0280326 1.0600147 1.1173611 1.1524558 1.1621877 1.1758465 1.1966213 1.2044469 1.2116808 1.2140403 1.2528059 1.2975369 1.3609814 1.4092910 1.4462753 1.5073106 1.5278349 1.5979639 1.6251851 1.6698544 1.6803208 1.7456441 1.7773783 1.8166067 1.8280440 1.8914192 1.9256051 1.9389408 1.9829686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1057.382 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.306 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.38000 0.58000 0.92000 3689 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855245 -3.3850625 -3.3800430 -3.3795884 -3.3762218 -3.3761226 -2.0033821 -2.0033362 -2.0031769 -2.0031642 -2.0029452 -2.0029218 -2.0023924 -2.0023504 -2.0021673 -2.0020766 -1.4522433 -0.4086631 -0.4012414 -0.3661266 -0.2090104 -0.2064236 0.1979061 0.2167095 0.3207221 0.3233077 0.3546182 0.3766924 0.3938051 0.4089515 0.4138227 0.4536385 0.4645190 0.4771788 0.4995709 0.5070692 0.5721445 0.5781902 0.8213090 0.8969647 0.9173416 0.9474385 0.9859742 1.0148855 1.0430269 1.1148439 1.1550834 1.1693092 1.1822564 1.1937667 1.2040439 1.2101031 1.2131389 1.2474109 1.2987459 1.3695377 1.4269522 1.4433338 1.5042126 1.5174453 1.5988712 1.6238203 1.6743337 1.6867039 1.7681618 1.7881209 1.8083434 1.8246183 1.8870100 1.9151489 1.9205961 1.9801557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.60000 0.92000 3690 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855476 -3.3850651 -3.3800413 -3.3795671 -3.3762243 -3.3761206 -2.0033910 -2.0033445 -2.0031869 -2.0031669 -2.0029443 -2.0029413 -2.0023995 -2.0023535 -2.0021674 -2.0020835 -1.4522145 -0.4071337 -0.4028844 -0.3660920 -0.2089654 -0.2063116 0.1974645 0.2173578 0.3203117 0.3228845 0.3548405 0.3767685 0.3937405 0.4092284 0.4134588 0.4588177 0.4596665 0.4778379 0.4979258 0.5060152 0.5711998 0.5779048 0.8215717 0.8968961 0.9219870 0.9490321 1.0000370 1.0038449 1.0348198 1.1137010 1.1559515 1.1723795 1.1843505 1.1948918 1.2002229 1.2104192 1.2123500 1.2455570 1.2990333 1.3728835 1.4343090 1.4423899 1.5018797 1.5127191 1.5990326 1.6236693 1.6767157 1.6877483 1.7855002 1.7925636 1.7972082 1.8233404 1.8846728 1.9111435 1.9135404 1.9794470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.18000 0.94000 3691 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846282 -3.3846001 -3.3804017 -3.3803751 -3.3766455 -3.3757369 -2.0032825 -2.0032053 -2.0031778 -2.0031739 -2.0031682 -2.0030967 -2.0023132 -2.0022786 -2.0021746 -2.0021448 -1.4594011 -0.3947621 -0.3888559 -0.3557113 -0.2851350 -0.1858920 0.2210227 0.2902089 0.3058502 0.3113285 0.3469832 0.3641590 0.3703334 0.4545427 0.4598818 0.4855795 0.4899285 0.4926022 0.5712050 0.5929071 0.6962713 0.7007654 0.7215345 0.8476261 0.8653349 0.8967446 0.9658963 0.9705134 0.9780286 1.0287689 1.0475187 1.0837369 1.1009035 1.1419248 1.1616482 1.1688768 1.2191158 1.2314328 1.2691740 1.2833198 1.2984136 1.3456106 1.3484361 1.5538824 1.6079428 1.6183230 1.6233169 1.6561351 1.6949716 1.7235003 1.7656115 1.9086222 1.9385182 1.9421715 1.9999197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.20000 0.94000 3692 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846372 -3.3844090 -3.3805951 -3.3803694 -3.3766247 -3.3757556 -2.0032798 -2.0032111 -2.0031778 -2.0031671 -2.0031445 -2.0030932 -2.0023142 -2.0022893 -2.0021692 -2.0021408 -1.4590968 -0.3942489 -0.3924749 -0.3556383 -0.2799701 -0.1880450 0.2258333 0.2860227 0.3073810 0.3118843 0.3399630 0.3668842 0.3692306 0.4535107 0.4607399 0.4829438 0.4857599 0.4890591 0.5758719 0.5865215 0.6881242 0.6971550 0.7309443 0.8495443 0.8658763 0.9060413 0.9645749 0.9770175 0.9872745 1.0304601 1.0501831 1.0659029 1.1013601 1.1286134 1.1582020 1.1744156 1.2296085 1.2392684 1.2731228 1.2867211 1.2940273 1.3380825 1.3547883 1.5558962 1.6073838 1.6229288 1.6496592 1.6669373 1.6999180 1.7423733 1.7616531 1.8913632 1.9162473 1.9526058 1.9877814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.22000 0.94000 3693 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846626 -3.3841726 -3.3808345 -3.3803494 -3.3766010 -3.3757781 -2.0032929 -2.0032377 -2.0031859 -2.0031701 -2.0031501 -2.0030921 -2.0023194 -2.0022937 -2.0021745 -2.0021417 -1.4587434 -0.3983838 -0.3910222 -0.3561791 -0.2742412 -0.1904335 0.2305397 0.2817372 0.3090666 0.3131284 0.3313205 0.3687806 0.3699003 0.4522465 0.4613553 0.4799769 0.4812417 0.4857121 0.5796035 0.5809347 0.6782443 0.6928871 0.7425868 0.8524120 0.8675870 0.9124403 0.9588145 0.9785726 1.0037460 1.0276041 1.0462113 1.0638949 1.1064861 1.1125181 1.1588029 1.1792197 1.2394796 1.2465785 1.2771732 1.2865922 1.2916676 1.3340833 1.3632902 1.5511166 1.5929224 1.6354386 1.6789371 1.6812003 1.7022796 1.7572469 1.7675612 1.8743515 1.8954634 1.9515174 1.9880411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.24000 0.94000 3694 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846912 -3.3839055 -3.3811042 -3.3803266 -3.3765738 -3.3758035 -2.0033032 -2.0032581 -2.0031895 -2.0031779 -2.0031487 -2.0030900 -2.0023231 -2.0022852 -2.0021803 -2.0021365 -1.4583469 -0.4026371 -0.3889727 -0.3572498 -0.2681253 -0.1929661 0.2341404 0.2785321 0.3102017 0.3148680 0.3225039 0.3686142 0.3730313 0.4505730 0.4615009 0.4767810 0.4768331 0.4824512 0.5761188 0.5824481 0.6683274 0.6883775 0.7539803 0.8568384 0.8701420 0.9145144 0.9495030 0.9822760 1.0123644 1.0263533 1.0395058 1.0765080 1.0919539 1.1226330 1.1609484 1.1839379 1.2479668 1.2538854 1.2800424 1.2816180 1.2965858 1.3328893 1.3733664 1.5416575 1.5735859 1.6457552 1.6944388 1.7025546 1.7147939 1.7656567 1.7805249 1.8599299 1.8811123 1.9351022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.26000 0.94000 3695 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847229 -3.3836137 -3.3813995 -3.3803012 -3.3765443 -3.3758309 -2.0033053 -2.0032756 -2.0031848 -2.0031775 -2.0031441 -2.0030827 -2.0023205 -2.0022772 -2.0021816 -2.0021302 -1.4579140 -0.4065631 -0.3867458 -0.3587676 -0.2617851 -0.1955482 0.2353253 0.2778129 0.3064653 0.3167325 0.3186120 0.3683143 0.3762964 0.4482549 0.4609438 0.4728153 0.4734821 0.4793289 0.5724386 0.5840924 0.6588618 0.6837418 0.7639353 0.8630343 0.8723647 0.9129177 0.9399057 0.9837395 1.0053424 1.0270280 1.0497180 1.0833163 1.0889727 1.1395223 1.1638784 1.1883787 1.2559609 1.2589826 1.2762090 1.2841615 1.3036730 1.3331413 1.3846273 1.5285256 1.5510020 1.6527792 1.6975396 1.7230844 1.7426827 1.7623887 1.7987237 1.8525203 1.8756473 1.9163474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1162.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.28000 0.94000 3696 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847567 -3.3833010 -3.3817159 -3.3802735 -3.3765125 -3.3758604 -2.0033049 -2.0032859 -2.0031849 -2.0031766 -2.0031365 -2.0030583 -2.0023011 -2.0022808 -2.0021696 -2.0021276 -1.4574521 -0.4100818 -0.3844168 -0.3606571 -0.2553690 -0.1980846 0.2334393 0.2801788 0.2970667 0.3189549 0.3205959 0.3677083 0.3796069 0.4451323 0.4595037 0.4693049 0.4701918 0.4765162 0.5697540 0.5846725 0.6501261 0.6788800 0.7716649 0.8708573 0.8720457 0.9091958 0.9335361 0.9790087 0.9980157 1.0247512 1.0645113 1.0881716 1.1023207 1.1584746 1.1674109 1.1929426 1.2582424 1.2641865 1.2771314 1.2866368 1.3126817 1.3348324 1.3968513 1.5122759 1.5266367 1.6574838 1.6992143 1.7393472 1.7519208 1.7703849 1.8205119 1.8517475 1.8795555 1.9002870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.30000 0.94000 3697 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847921 -3.3829733 -3.3820493 -3.3802444 -3.3764790 -3.3758912 -2.0033043 -2.0032951 -2.0031880 -2.0031749 -2.0031178 -2.0030517 -2.0023079 -2.0022753 -2.0021695 -2.0021211 -1.4569686 -0.4131430 -0.3820493 -0.3628519 -0.2490143 -0.2004853 0.2292203 0.2828513 0.2887514 0.3218321 0.3236542 0.3667034 0.3828777 0.4412189 0.4571143 0.4661074 0.4670479 0.4742590 0.5678251 0.5842807 0.6423627 0.6734711 0.7768322 0.8670363 0.8797237 0.9063684 0.9309139 0.9679940 0.9953156 1.0245952 1.0779838 1.1024883 1.1176345 1.1703562 1.1780828 1.1971514 1.2527977 1.2730414 1.2816801 1.2891432 1.3230961 1.3380270 1.4094061 1.4934387 1.5018803 1.6607681 1.7014861 1.7235549 1.7655548 1.7942873 1.8434524 1.8540594 1.8794843 1.9015562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.32000 0.94000 3698 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3826345 -3.3823943 -3.3802147 -3.3764444 -3.3759232 -2.0033074 -2.0033019 -2.0031891 -2.0031762 -2.0030942 -2.0030398 -2.0023087 -2.0022677 -2.0021681 -2.0021115 -1.4564717 -0.4157112 -0.3797053 -0.3652945 -0.2428485 -0.2026681 0.2238893 0.2744327 0.2927825 0.3250419 0.3271278 0.3652988 0.3860037 0.4367343 0.4538466 0.4629097 0.4641900 0.4727412 0.5661760 0.5830519 0.6358054 0.6670208 0.7796294 0.8594432 0.8862888 0.9073784 0.9285857 0.9562150 0.9988865 1.0282421 1.0892585 1.1211353 1.1342151 1.1739560 1.1948062 1.2014055 1.2457323 1.2815235 1.2862183 1.2939329 1.3339990 1.3435314 1.4220221 1.4728996 1.4780707 1.6632298 1.7008169 1.7049991 1.7807653 1.8098767 1.8569893 1.8659358 1.8749381 1.9202630 1.9996697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.34000 0.94000 3699 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848660 -3.3827453 -3.3822898 -3.3801844 -3.3764094 -3.3759554 -2.0033130 -2.0032991 -2.0031877 -2.0031753 -2.0030505 -2.0030170 -2.0023108 -2.0022741 -2.0021624 -2.0021009 -1.4559691 -0.4177632 -0.3774442 -0.3679345 -0.2369907 -0.2045639 0.2183645 0.2640979 0.2993875 0.3284337 0.3308304 0.3636000 0.3888617 0.4319601 0.4498828 0.4595599 0.4617712 0.4719401 0.5641785 0.5811274 0.6305942 0.6590108 0.7806700 0.8523958 0.8886542 0.9088322 0.9255409 0.9508334 1.0087660 1.0348706 1.0989769 1.1411036 1.1506903 1.1770604 1.2048618 1.2092755 1.2379586 1.2859443 1.2895356 1.3040582 1.3437854 1.3534561 1.4344263 1.4509699 1.4580519 1.6647060 1.6800516 1.7080264 1.7938344 1.8102062 1.8594691 1.8824884 1.8842543 1.9365967 1.9801680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.36000 0.94000 3700 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849032 -3.3830965 -3.3819458 -3.3801544 -3.3763743 -3.3759877 -2.0033198 -2.0033039 -2.0031806 -2.0031738 -2.0030349 -2.0030115 -2.0023089 -2.0022756 -2.0021624 -2.0020960 -1.4554691 -0.4192886 -0.3753205 -0.3707266 -0.2315492 -0.2061212 0.2132313 0.2540535 0.3059502 0.3318803 0.3345308 0.3618548 0.3913193 0.4271365 0.4454711 0.4561039 0.4599276 0.4716790 0.5612615 0.5786163 0.6265865 0.6491421 0.7808281 0.8480592 0.8889018 0.9024442 0.9248346 0.9559676 1.0231841 1.0441287 1.1079501 1.1601092 1.1655081 1.1796676 1.2087880 1.2190471 1.2294419 1.2874666 1.2923573 1.3154800 1.3529718 1.3679642 1.4273834 1.4461340 1.4467354 1.6548160 1.6721876 1.7116609 1.8000972 1.8042277 1.8533108 1.8926379 1.9043582 1.9408571 1.9743837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 895.408 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.38000 0.94000 3701 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849395 -3.3834423 -3.3816074 -3.3801246 -3.3763396 -3.3760193 -2.0033250 -2.0033083 -2.0031747 -2.0031645 -2.0030188 -2.0029815 -2.0022918 -2.0022757 -2.0021513 -2.0020906 -1.4549794 -0.4202856 -0.3736700 -0.3733421 -0.2266172 -0.2073091 0.2088733 0.2445472 0.3119716 0.3351588 0.3378781 0.3605623 0.3932472 0.4224640 0.4408740 0.4526599 0.4588055 0.4717794 0.5571525 0.5755514 0.6232198 0.6375421 0.7811464 0.8473444 0.8867769 0.8959570 0.9226575 0.9690470 1.0397226 1.0561604 1.1166122 1.1749317 1.1772867 1.1837831 1.2122360 1.2204423 1.2259852 1.2874130 1.2950196 1.3227646 1.3635317 1.3842766 1.4056087 1.4466198 1.4577894 1.6365558 1.6759637 1.7153538 1.7864786 1.8074051 1.8423505 1.8936102 1.9262978 1.9469123 1.9666256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 626.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.40000 0.94000 3702 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3837778 -3.3812808 -3.3800960 -3.3763062 -3.3760503 -2.0033357 -2.0033134 -2.0031805 -2.0031643 -2.0030080 -2.0029807 -2.0022958 -2.0022808 -2.0021522 -2.0020868 -1.4545077 -0.4207636 -0.3766292 -0.3716467 -0.2222676 -0.2081212 0.2055428 0.2357023 0.3171772 0.3376214 0.3406441 0.3604849 0.3945506 0.4180953 0.4363253 0.4493538 0.4584997 0.4720937 0.5519241 0.5718149 0.6196221 0.6248192 0.7826750 0.8503737 0.8803440 0.8959544 0.9196092 0.9851562 1.0560487 1.0710668 1.1249719 1.1770099 1.1863117 1.1941343 1.2106560 1.2168323 1.2277167 1.2856749 1.2975988 1.3254759 1.3712995 1.3816940 1.4109744 1.4591777 1.4684924 1.6199104 1.6818753 1.7187229 1.7714849 1.7920546 1.8419247 1.8866811 1.9425912 1.9528782 1.9632679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.42000 0.94000 3703 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850093 -3.3840976 -3.3809703 -3.3800691 -3.3762743 -3.3760798 -2.0033555 -2.0033220 -2.0031811 -2.0031708 -2.0030016 -2.0029812 -2.0022985 -2.0022882 -2.0021531 -2.0020823 -1.4540610 -0.4207410 -0.3796733 -0.3701573 -0.2185450 -0.2085760 0.2033934 0.2276046 0.3213926 0.3381017 0.3432886 0.3622241 0.3952305 0.4141819 0.4320139 0.4463131 0.4590425 0.4725170 0.5458741 0.5670533 0.6119797 0.6150569 0.7862210 0.8566878 0.8744928 0.8983572 0.9172573 1.0018910 1.0714956 1.0877532 1.1330242 1.1725699 1.1917134 1.2024699 1.2046390 1.2186248 1.2254869 1.2836983 1.3010818 1.3276444 1.3536082 1.3925474 1.4334139 1.4771821 1.4823574 1.6060657 1.6895939 1.7211758 1.7561644 1.7658940 1.8487502 1.8753865 1.9321774 1.9601120 1.9813620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.44000 0.94000 3704 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850407 -3.3843968 -3.3806804 -3.3800438 -3.3762448 -3.3761072 -2.0033707 -2.0033230 -2.0031801 -2.0031697 -2.0029598 -2.0029568 -2.0022957 -2.0022781 -2.0021447 -2.0020643 -1.4536462 -0.4202451 -0.3827485 -0.3689101 -0.2154626 -0.2087158 0.2024839 0.2203178 0.3244827 0.3366832 0.3459142 0.3654798 0.3953840 0.4108819 0.4280612 0.4436767 0.4603806 0.4729665 0.5393515 0.5606087 0.6004209 0.6091888 0.7919653 0.8642212 0.8726719 0.9003072 0.9173510 1.0180447 1.0867504 1.1035134 1.1404352 1.1642722 1.1916459 1.2010003 1.2064351 1.2179446 1.2232575 1.2834097 1.3048439 1.3311580 1.3366834 1.4071392 1.4572226 1.4871221 1.5097049 1.5955664 1.6987620 1.7208773 1.7372895 1.7433418 1.8551380 1.8640174 1.9138063 1.9726418 1.9942739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.734 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.46000 0.94000 3705 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850696 -3.3846683 -3.3804172 -3.3800202 -3.3762172 -3.3761322 -2.0033801 -2.0033179 -2.0031718 -2.0031671 -2.0029543 -2.0029325 -2.0023078 -2.0022981 -2.0021359 -2.0020691 -1.4532692 -0.4193114 -0.3858355 -0.3678987 -0.2130023 -0.2086013 0.2027763 0.2138891 0.3263253 0.3343151 0.3483008 0.3694030 0.3951836 0.4083816 0.4245249 0.4416159 0.4623961 0.4733543 0.5326693 0.5518328 0.5913540 0.6023141 0.7991978 0.8669549 0.8809303 0.9004612 0.9211814 1.0325256 1.1017200 1.1151405 1.1458931 1.1532606 1.1869237 1.1984847 1.2066939 1.2154427 1.2236708 1.2852413 1.3021893 1.3264755 1.3414337 1.4208796 1.4796478 1.4965455 1.5411644 1.5889082 1.7039192 1.7112465 1.7163505 1.7373828 1.8494321 1.8626278 1.8981704 1.9814483 1.9978665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 777.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.48000 0.94000 3706 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850954 -3.3849103 -3.3801832 -3.3799996 -3.3761931 -3.3761544 -2.0033818 -2.0033153 -2.0031669 -2.0031623 -2.0029481 -2.0029343 -2.0023434 -2.0023353 -2.0021402 -2.0020799 -1.4529356 -0.4179818 -0.3889176 -0.3671058 -0.2111269 -0.2082945 0.2041194 0.2083627 0.3268438 0.3316885 0.3504028 0.3732040 0.3948009 0.4069035 0.4214035 0.4403547 0.4649068 0.4735818 0.5260837 0.5409471 0.5850912 0.5950128 0.8064341 0.8703148 0.8921403 0.9016160 0.9277948 1.0438936 1.1126574 1.1208502 1.1411722 1.1495738 1.1834594 1.1952891 1.2055993 1.2147639 1.2237162 1.2880463 1.2898810 1.3315024 1.3530984 1.4322612 1.4952547 1.5093732 1.5741691 1.5867226 1.6828456 1.6960676 1.7223728 1.7391597 1.8401594 1.8580206 1.8916899 1.9830736 1.9935072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.50000 0.94000 3707 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851184 -3.3851176 -3.3799824 -3.3799823 -3.3761737 -3.3761728 -2.0034091 -2.0033189 -2.0031680 -2.0031655 -2.0029332 -2.0029302 -2.0023653 -2.0023386 -2.0021340 -2.0020857 -1.4526502 -0.4163036 -0.3919785 -0.3665065 -0.2098028 -0.2078355 0.2036654 0.2063583 0.3261039 0.3292263 0.3522410 0.3762754 0.3943783 0.4065855 0.4186943 0.4401873 0.4677380 0.4735111 0.5197552 0.5291340 0.5809806 0.5879523 0.8120813 0.8777957 0.8944484 0.9133335 0.9359438 1.0499360 1.1048466 1.1288843 1.1353307 1.1534339 1.1794707 1.1959494 1.2038383 1.2144958 1.2231342 1.2762020 1.2913976 1.3411823 1.3686242 1.4404195 1.5017535 1.5248232 1.5874061 1.6087116 1.6611323 1.6811197 1.7282900 1.7473704 1.8329511 1.8463387 1.8937875 1.9736752 1.9875315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.52000 0.94000 3708 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852891 -3.3851362 -3.3799679 -3.3798179 -3.3761895 -3.3761559 -2.0034206 -2.0033284 -2.0031730 -2.0031671 -2.0029365 -2.0029264 -2.0023684 -2.0023564 -2.0021376 -2.0020820 -1.4524170 -0.4143301 -0.3950007 -0.3660724 -0.2089871 -0.2072604 0.1999842 0.2089618 0.3245252 0.3270507 0.3538089 0.3782878 0.3939991 0.4072750 0.4164084 0.4414798 0.4706328 0.4729685 0.5135369 0.5180305 0.5782684 0.5817165 0.8155195 0.8883409 0.8944557 0.9289163 0.9454978 1.0482088 1.0877371 1.1240917 1.1471392 1.1581134 1.1747324 1.2000401 1.2013555 1.2141339 1.2216455 1.2640692 1.2944150 1.3521142 1.3875464 1.4453871 1.5034785 1.5345068 1.5920768 1.6393795 1.6447692 1.6701952 1.7315395 1.7602217 1.8275687 1.8346809 1.8972762 1.9583640 1.9726711 1.9921027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.54000 0.94000 3709 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854192 -3.3851505 -3.3799569 -3.3796933 -3.3762017 -3.3761428 -2.0034081 -2.0033280 -2.0031824 -2.0031650 -2.0029467 -2.0029308 -2.0023856 -2.0023670 -2.0021489 -2.0020853 -1.4522392 -0.4121229 -0.3979574 -0.3657758 -0.2085469 -0.2066844 0.1972065 0.2115982 0.3227819 0.3251163 0.3550602 0.3793280 0.3937064 0.4084497 0.4145821 0.4445431 0.4709168 0.4739137 0.5059432 0.5105534 0.5763038 0.5769128 0.8172333 0.8908305 0.9049644 0.9417473 0.9585337 1.0391010 1.0679932 1.1206241 1.1588141 1.1622870 1.1734499 1.1980264 1.2044279 1.2140553 1.2186118 1.2541705 1.2968398 1.3627261 1.4087321 1.4477821 1.5018091 1.5342464 1.5975301 1.6311832 1.6636210 1.6694385 1.7377180 1.7739185 1.8222242 1.8255269 1.8987074 1.9427676 1.9483511 1.9856799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.56000 0.94000 3710 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855072 -3.3851600 -3.3799494 -3.3796070 -3.3762097 -3.3761339 -2.0033933 -2.0033356 -2.0031795 -2.0031600 -2.0029440 -2.0029250 -2.0023933 -2.0023518 -2.0021491 -2.0020781 -1.4521193 -0.4097745 -0.4007861 -0.3655927 -0.2083263 -0.2062428 0.1953555 0.2137500 0.3213468 0.3236088 0.3559349 0.3797596 0.3935098 0.4095096 0.4132761 0.4493769 0.4675854 0.4763478 0.4989738 0.5063284 0.5731849 0.5754900 0.8179636 0.8901616 0.9187728 0.9489556 0.9761207 1.0263233 1.0484246 1.1180483 1.1650799 1.1686474 1.1773716 1.1943829 1.2075072 1.2126443 1.2147911 1.2476308 1.2985077 1.3717903 1.4297552 1.4487366 1.4984798 1.5252034 1.6015835 1.6244758 1.6681775 1.6812975 1.7531869 1.7858113 1.8143217 1.8192086 1.8978051 1.9279349 1.9293642 1.9813331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.58000 0.94000 3711 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855519 -3.3851643 -3.3799456 -3.3795641 -3.3762138 -3.3761301 -2.0033880 -2.0033482 -2.0031835 -2.0031655 -2.0029340 -2.0029200 -2.0023977 -2.0023532 -2.0021639 -2.0020763 -1.4520589 -0.4076032 -0.4031915 -0.3655058 -0.2082345 -0.2060086 0.1944294 0.2149638 0.3205241 0.3227918 0.3563853 0.3798885 0.3934138 0.4101094 0.4125658 0.4554174 0.4622988 0.4778581 0.4953536 0.5040572 0.5714264 0.5749630 0.8182149 0.8897299 0.9284091 0.9518477 0.9951864 1.0124153 1.0337327 1.1162843 1.1670040 1.1743344 1.1826042 1.1916606 1.2053673 1.2116314 1.2132922 1.2445527 1.2993039 1.3771035 1.4438661 1.4505235 1.4954953 1.5148651 1.6033132 1.6219867 1.6734112 1.6832802 1.7762070 1.7929689 1.7991798 1.8160962 1.8958541 1.9182055 1.9201068 1.9787459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.16000 0.96000 3712 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847013 -3.3846807 -3.3803172 -3.3802964 -3.3766635 -3.3757193 -2.0032423 -2.0031942 -2.0031682 -2.0031641 -2.0031378 -2.0030622 -2.0022745 -2.0022424 -2.0021497 -2.0021305 -1.4596700 -0.3960279 -0.3841832 -0.3561023 -0.2900325 -0.1838967 0.2163617 0.2942647 0.3043142 0.3112437 0.3527702 0.3616967 0.3718762 0.4555335 0.4588107 0.4879049 0.4938061 0.4962734 0.5662864 0.5993559 0.7015939 0.7049247 0.7153920 0.8460781 0.8663943 0.8858020 0.9544539 0.9665553 0.9776631 1.0217550 1.0533848 1.0974274 1.1085093 1.1494015 1.1632731 1.1685737 1.2112179 1.2227671 1.2657728 1.2799033 1.3008373 1.3480213 1.3528983 1.5495880 1.6021028 1.6051298 1.6117339 1.6462817 1.6876711 1.7040296 1.7773744 1.9221908 1.9431727 1.9569498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1331.250 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.18000 0.96000 3713 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847130 -3.3845059 -3.3804953 -3.3802900 -3.3766445 -3.3757373 -2.0032688 -2.0032056 -2.0031851 -2.0031681 -2.0031466 -2.0030835 -2.0023086 -2.0022858 -2.0021668 -2.0021417 -1.4593825 -0.3945277 -0.3889199 -0.3560634 -0.2849837 -0.1858548 0.2211070 0.2900388 0.3058145 0.3117294 0.3458882 0.3642198 0.3709500 0.4546517 0.4597241 0.4854903 0.4894128 0.4928007 0.5707759 0.5930925 0.6924506 0.7017256 0.7244592 0.8487426 0.8662970 0.8953114 0.9648035 0.9710575 0.9777117 1.0327134 1.0459377 1.0769726 1.1083870 1.1371351 1.1643615 1.1686137 1.2214339 1.2298352 1.2697767 1.2836823 1.2978818 1.3405002 1.3544655 1.5534897 1.5990963 1.6143561 1.6371364 1.6575088 1.6955586 1.7245259 1.7651705 1.9075664 1.9284183 1.9560956 1.9957217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.20000 0.96000 3714 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847375 -3.3842857 -3.3807179 -3.3802712 -3.3766220 -3.3757582 -2.0032787 -2.0032136 -2.0031836 -2.0031685 -2.0031505 -2.0030931 -2.0023153 -2.0022893 -2.0021724 -2.0021404 -1.4590413 -0.3938781 -0.3924320 -0.3566477 -0.2793027 -0.1880847 0.2261443 0.2852886 0.3076345 0.3129139 0.3370711 0.3670208 0.3707517 0.4535808 0.4605102 0.4827119 0.4846714 0.4893906 0.5745259 0.5872735 0.6817558 0.6975049 0.7363072 0.8511318 0.8680437 0.9034472 0.9595145 0.9793596 0.9884360 1.0351496 1.0462780 1.0622259 1.1132033 1.1194222 1.1636935 1.1740496 1.2314998 1.2375269 1.2745574 1.2875143 1.2925910 1.3358882 1.3603456 1.5507062 1.5879416 1.6275642 1.6684052 1.6720968 1.7018421 1.7435254 1.7602622 1.8866195 1.9074874 1.9648499 1.9812940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.22000 0.96000 3715 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847647 -3.3840331 -3.3809743 -3.3802497 -3.3765967 -3.3757823 -2.0032913 -2.0032405 -2.0031983 -2.0031761 -2.0031520 -2.0030929 -2.0023248 -2.0022959 -2.0021802 -2.0021413 -1.4586522 -0.3981185 -0.3906076 -0.3577661 -0.2731789 -0.1905006 0.2307345 0.2809630 0.3095707 0.3146195 0.3272559 0.3700210 0.3707528 0.4521747 0.4609466 0.4796479 0.4799956 0.4859355 0.5773388 0.5821612 0.6712897 0.6929298 0.7482915 0.8540509 0.8713873 0.9081387 0.9509097 0.9832136 1.0035323 1.0310730 1.0370981 1.0726022 1.1001413 1.1227142 1.1644604 1.1792243 1.2394105 1.2462635 1.2788296 1.2854456 1.2929940 1.3343060 1.3677988 1.5432524 1.5724969 1.6389879 1.6912728 1.7002599 1.7046947 1.7572511 1.7662918 1.8637704 1.8915778 1.9479528 1.9961934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.24000 0.96000 3716 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847952 -3.3837534 -3.3812568 -3.3802257 -3.3765685 -3.3758086 -2.0033016 -2.0032686 -2.0031897 -2.0031822 -2.0031484 -2.0030870 -2.0023199 -2.0022737 -2.0021799 -2.0021315 -1.4582217 -0.4022419 -0.3884137 -0.3593313 -0.2667805 -0.1930104 0.2337146 0.2783497 0.3099443 0.3166247 0.3187505 0.3706178 0.3731855 0.4502265 0.4608053 0.4756252 0.4764133 0.4825361 0.5777796 0.5793102 0.6614147 0.6881732 0.7594501 0.8578937 0.8751615 0.9094434 0.9409297 0.9855894 1.0042510 1.0315023 1.0393315 1.0860809 1.0877961 1.1358236 1.1662943 1.1842626 1.2460841 1.2549444 1.2793043 1.2825190 1.2995639 1.3347149 1.3765002 1.5322169 1.5533008 1.6476272 1.7026616 1.7162459 1.7315439 1.7630350 1.7808117 1.8460010 1.8819557 1.9266699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.26000 0.96000 3717 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848282 -3.3834507 -3.3815629 -3.3801990 -3.3765374 -3.3758370 -2.0033010 -2.0032789 -2.0031831 -2.0031715 -2.0031421 -2.0030708 -2.0022969 -2.0022782 -2.0021719 -2.0021291 -1.4577571 -0.4060048 -0.3860783 -0.3612640 -0.2602571 -0.1955210 0.2338613 0.2787207 0.3023886 0.3177186 0.3194451 0.3701517 0.3764296 0.4475340 0.4598653 0.4717072 0.4731240 0.4793621 0.5745255 0.5801296 0.6523296 0.6832290 0.7689767 0.8628744 0.8769121 0.9085142 0.9325172 0.9822508 0.9966129 1.0300001 1.0556449 1.0875115 1.0987199 1.1528029 1.1687175 1.1892054 1.2533322 1.2601696 1.2762880 1.2852855 1.3081236 1.3363803 1.3862063 1.5179813 1.5314184 1.6542586 1.7029168 1.7381766 1.7567827 1.7600734 1.8028379 1.8385387 1.8800749 1.9068511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 792.928 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.28000 0.96000 3718 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848628 -3.3831301 -3.3818889 -3.3801705 -3.3765046 -3.3758671 -2.0032976 -2.0032892 -2.0031855 -2.0031751 -2.0031142 -2.0030515 -2.0023054 -2.0022588 -2.0021669 -2.0021163 -1.4572661 -0.4093460 -0.3836673 -0.3634955 -0.2537453 -0.1979406 0.2310288 0.2821146 0.2916457 0.3205722 0.3222720 0.3692372 0.3796877 0.4440226 0.4579901 0.4681674 0.4698952 0.4766568 0.5720281 0.5801371 0.6442151 0.6778866 0.7762281 0.8685591 0.8739133 0.9073240 0.9281875 0.9715858 0.9928236 1.0289108 1.0738687 1.0994554 1.1106358 1.1706513 1.1722674 1.1938968 1.2583984 1.2617327 1.2795687 1.2875864 1.3180103 1.3390675 1.3964805 1.5006614 1.5082936 1.6595466 1.7039293 1.7323747 1.7658092 1.7855180 1.8279019 1.8392687 1.8844239 1.8939631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.30000 0.96000 3719 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848994 -3.3827962 -3.3822291 -3.3801417 -3.3764705 -3.3758986 -2.0033019 -2.0032988 -2.0031887 -2.0031765 -2.0031026 -2.0030567 -2.0023209 -2.0022646 -2.0021762 -2.0021137 -1.4567567 -0.4122243 -0.3812424 -0.3659660 -0.2473721 -0.2001845 0.2262763 0.2797057 0.2885243 0.3240458 0.3254721 0.3678490 0.3828701 0.4398090 0.4551576 0.4647212 0.4668509 0.4746624 0.5699967 0.5793881 0.6372705 0.6717290 0.7809415 0.8650905 0.8755418 0.9082095 0.9259778 0.9572006 0.9958360 1.0312198 1.0901695 1.1171606 1.1238116 1.1739752 1.1894124 1.1983480 1.2525665 1.2713944 1.2843735 1.2906270 1.3286376 1.3429518 1.4069432 1.4806169 1.4853923 1.6637813 1.7051625 1.7115194 1.7825880 1.8063319 1.8422434 1.8516449 1.8782928 1.9081900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1211.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.32000 0.96000 3720 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825781 -3.3824540 -3.3801119 -3.3764356 -3.3759305 -2.0033111 -2.0033044 -2.0031881 -2.0031747 -2.0030877 -2.0030517 -2.0023209 -2.0022716 -2.0021766 -2.0021107 -1.4562373 -0.4146114 -0.3788644 -0.3686216 -0.2412568 -0.2021770 0.2207684 0.2688731 0.2949715 0.3277034 0.3290447 0.3660465 0.3858768 0.4351515 0.4514978 0.4611485 0.4641366 0.4734506 0.5678814 0.5780123 0.6316601 0.6642245 0.7833624 0.8564705 0.8804810 0.9099213 0.9225007 0.9461445 1.0057346 1.0366079 1.1033104 1.1363811 1.1397177 1.1766614 1.2021280 1.2048785 1.2454401 1.2801978 1.2892973 1.2973160 1.3398064 1.3487721 1.4174084 1.4599965 1.4631215 1.6667667 1.6878126 1.7099852 1.7962390 1.8146841 1.8473593 1.8662845 1.8873694 1.9306563 1.9981693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.34000 0.96000 3721 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849732 -3.3829297 -3.3821090 -3.3800813 -3.3764004 -3.3759628 -2.0033163 -2.0033005 -2.0031873 -2.0031684 -2.0030421 -2.0029989 -2.0023052 -2.0022728 -2.0021539 -2.0020984 -1.4557160 -0.4164904 -0.3765907 -0.3714152 -0.2355114 -0.2038568 0.2153022 0.2582421 0.3017682 0.3313423 0.3329107 0.3640093 0.3885835 0.4303119 0.4472352 0.4574331 0.4618982 0.4728884 0.5650806 0.5761260 0.6273538 0.6549259 0.7841865 0.8499476 0.8844114 0.9049458 0.9189990 0.9460443 1.0208025 1.0444230 1.1139113 1.1533136 1.1588982 1.1791771 1.2067920 1.2159894 1.2381198 1.2844796 1.2934373 1.3099269 1.3505948 1.3577703 1.4275081 1.4387003 1.4455547 1.6602632 1.6765049 1.7138752 1.8073797 1.8082316 1.8498168 1.8850796 1.9028336 1.9466570 1.9784251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.36000 0.96000 3722 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850104 -3.3832791 -3.3817668 -3.3800516 -3.3763654 -3.3759948 -2.0033209 -2.0033049 -2.0031741 -2.0031649 -2.0030259 -2.0029816 -2.0022903 -2.0022730 -2.0021497 -2.0020931 -1.4552012 -0.4178570 -0.3745011 -0.3742776 -0.2302376 -0.2051832 0.2103864 0.2481231 0.3082301 0.3348857 0.3367072 0.3621135 0.3908663 0.4255025 0.4426368 0.4536690 0.4602525 0.4727780 0.5611952 0.5737848 0.6239412 0.6437061 0.7844296 0.8470307 0.8877642 0.8945727 0.9156596 0.9559655 1.0388401 1.0544776 1.1230429 1.1678033 1.1770895 1.1812553 1.2109160 1.2235361 1.2300221 1.2855827 1.2968721 1.3222095 1.3609467 1.3710005 1.4148852 1.4376575 1.4391252 1.6415666 1.6797676 1.7183260 1.7946479 1.8170443 1.8456768 1.9031985 1.9164802 1.9440108 1.9729879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 827.437 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.38000 0.96000 3723 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3836207 -3.3814342 -3.3800226 -3.3763313 -3.3760263 -2.0033327 -2.0033108 -2.0031802 -2.0031648 -2.0030149 -2.0029808 -2.0022950 -2.0022786 -2.0021508 -2.0020894 -1.4547010 -0.4187155 -0.3772641 -0.3725463 -0.2255206 -0.2061353 0.2063556 0.2386436 0.3139984 0.3380953 0.3398937 0.3610754 0.3926070 0.4208891 0.4379704 0.4499827 0.4593227 0.4729549 0.5561674 0.5709587 0.6206326 0.6309000 0.7852552 0.8481358 0.8830442 0.8930178 0.9119053 0.9702974 1.0572537 1.0671682 1.1313323 1.1796078 1.1809949 1.1925507 1.2151247 1.2209163 1.2278926 1.2845093 1.2998259 1.3282686 1.3711478 1.3847253 1.3975069 1.4441060 1.4479888 1.6235927 1.6855693 1.7229270 1.7797400 1.8161090 1.8395213 1.9040419 1.9344628 1.9474264 1.9622168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.40000 0.96000 3724 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839493 -3.3811152 -3.3799950 -3.3762987 -3.3760565 -2.0033457 -2.0033205 -2.0031866 -2.0031703 -2.0030079 -2.0029815 -2.0022996 -2.0022834 -2.0021518 -2.0020851 -1.4542229 -0.4190806 -0.3802496 -0.3708498 -0.2214228 -0.2067167 0.2034253 0.2298946 0.3188394 0.3397945 0.3425988 0.3618832 0.3937533 0.4166256 0.4334617 0.4465003 0.4591881 0.4732995 0.5502185 0.5674434 0.6165058 0.6173743 0.7876806 0.8530603 0.8750184 0.8968501 0.9091925 0.9861997 1.0732571 1.0836156 1.1390367 1.1792610 1.1881275 1.2007907 1.2131744 1.2209819 1.2269716 1.2824524 1.3032979 1.3305225 1.3629381 1.3883706 1.4149447 1.4566901 1.4616261 1.6081059 1.6929845 1.7271728 1.7643999 1.7958719 1.8439210 1.8944511 1.9385573 1.9525498 1.9668658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.42000 0.96000 3725 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851152 -3.3842599 -3.3808145 -3.3799692 -3.3762678 -3.3760850 -2.0033694 -2.0033235 -2.0031812 -2.0031715 -2.0029843 -2.0029662 -2.0023078 -2.0022971 -2.0021462 -2.0020752 -1.4537744 -0.4189759 -0.3832416 -0.3693941 -0.2179781 -0.2069546 0.2017114 0.2219465 0.3225887 0.3389754 0.3454617 0.3648190 0.3943323 0.4128633 0.4292708 0.4433513 0.4598612 0.4737225 0.5436672 0.5627102 0.6040696 0.6113246 0.7921649 0.8610208 0.8699471 0.8979367 0.9106913 1.0023765 1.0876736 1.1009995 1.1461818 1.1743000 1.1927861 1.2021161 1.2087058 1.2217477 1.2267831 1.2813966 1.3072288 1.3338590 1.3438899 1.4007507 1.4394376 1.4668952 1.4855799 1.5956864 1.7018758 1.7296937 1.7498569 1.7689319 1.8509632 1.8807452 1.9222890 1.9617411 1.9857040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.44000 0.96000 3726 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851454 -3.3845454 -3.3805378 -3.3799452 -3.3762389 -3.3761112 -2.0033739 -2.0033199 -2.0031744 -2.0031678 -2.0029641 -2.0029547 -2.0023408 -2.0023075 -2.0021463 -2.0020827 -1.4533619 -0.4184330 -0.3862195 -0.3681819 -0.2151892 -0.2068969 0.2012333 0.2148530 0.3251240 0.3366625 0.3481517 0.3690633 0.3944667 0.4097829 0.4254824 0.4406983 0.4612853 0.4741429 0.5368216 0.5558455 0.5928111 0.6048811 0.7982561 0.8658885 0.8740953 0.8958295 0.9167663 1.0179688 1.1017391 1.1150012 1.1524424 1.1658499 1.1918701 1.1996613 1.2066082 1.2164671 1.2302117 1.2826404 1.3067062 1.3311966 1.3415673 1.4128781 1.4636853 1.4778018 1.5148199 1.5867848 1.7106964 1.7243974 1.7396718 1.7446134 1.8563869 1.8668110 1.9046104 1.9727611 1.9971616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.46000 0.96000 3727 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851729 -3.3848031 -3.3802882 -3.3799230 -3.3762131 -3.3761348 -2.0033838 -2.0033149 -2.0031707 -2.0031653 -2.0029494 -2.0029374 -2.0023449 -2.0023080 -2.0021344 -2.0020739 -1.4529917 -0.4174907 -0.3891665 -0.3672032 -0.2130276 -0.2066065 0.2019071 0.2086581 0.3263741 0.3337790 0.3505422 0.3736286 0.3943192 0.4076333 0.4221231 0.4387312 0.4633557 0.4744741 0.5299447 0.5461690 0.5847047 0.5977664 0.8046113 0.8682614 0.8865458 0.8938255 0.9246484 1.0319485 1.1149152 1.1214671 1.1546406 1.1575930 1.1882162 1.1960395 1.2050358 1.2145675 1.2312211 1.2856206 1.2951740 1.3345357 1.3521808 1.4232178 1.4826468 1.4927755 1.5470546 1.5817931 1.7068918 1.7085549 1.7299584 1.7437781 1.8520123 1.8584984 1.8929124 1.9806376 1.9987574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.48000 0.96000 3728 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850284 -3.3800705 -3.3799038 -3.3761908 -3.3761555 -2.0033840 -2.0033249 -2.0031678 -2.0031652 -2.0029440 -2.0029303 -2.0023622 -2.0023420 -2.0021383 -2.0020820 -1.4526692 -0.4161931 -0.3920695 -0.3664390 -0.2114384 -0.2061548 0.2032289 0.2037039 0.3263722 0.3308562 0.3526260 0.3776727 0.3940474 0.4066949 0.4191769 0.4377392 0.4659180 0.4746060 0.5232447 0.5343498 0.5795592 0.5906378 0.8096180 0.8751066 0.8893426 0.9041493 0.9331936 1.0428411 1.1123024 1.1305083 1.1431726 1.1622326 1.1841326 1.1949011 1.2034216 1.2146147 1.2307831 1.2806450 1.2892050 1.3434656 1.3667879 1.4313300 1.4929207 1.5122574 1.5794419 1.5823790 1.6844609 1.6913846 1.7371088 1.7478295 1.8424135 1.8488276 1.8917303 1.9829175 1.9924891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.50000 0.96000 3729 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852182 -3.3852178 -3.3798886 -3.3798877 -3.3761733 -3.3761722 -2.0034149 -2.0033293 -2.0031753 -2.0031674 -2.0029340 -2.0029266 -2.0023752 -2.0023580 -2.0021365 -2.0020858 -1.4523988 -0.4145879 -0.3949161 -0.3658644 -0.2103425 -0.2056196 0.1990381 0.2058717 0.3253274 0.3281974 0.3544049 0.3805590 0.3937652 0.4070812 0.4166435 0.4381214 0.4688208 0.4743611 0.5168091 0.5219679 0.5763624 0.5841007 0.8125680 0.8851013 0.8888851 0.9212075 0.9418780 1.0484169 1.0963647 1.1326183 1.1437076 1.1671655 1.1777790 1.1988017 1.2012651 1.2145395 1.2291460 1.2672610 1.2926721 1.3539573 1.3851387 1.4376341 1.4984547 1.5281341 1.5842802 1.6144790 1.6626498 1.6765571 1.7391848 1.7586414 1.8340199 1.8370392 1.8959951 1.9736088 1.9857576 1.9912557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.52000 0.96000 3730 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852344 -3.3798750 -3.3797427 -3.3761874 -3.3761571 -2.0034125 -2.0033387 -2.0031769 -2.0031670 -2.0029358 -2.0029213 -2.0023740 -2.0023622 -2.0021392 -2.0020816 -1.4521845 -0.4127269 -0.3976924 -0.3654527 -0.2096409 -0.2050859 0.1956671 0.2084409 0.3237024 0.3259263 0.3558561 0.3821189 0.3935306 0.4083866 0.4145533 0.4403758 0.4718284 0.4734362 0.5091880 0.5120816 0.5743357 0.5786360 0.8138931 0.8849644 0.9020108 0.9387744 0.9508884 1.0464927 1.0763460 1.1258341 1.1554120 1.1707745 1.1742640 1.1990097 1.2036244 1.2146731 1.2258947 1.2561783 1.2956460 1.3640099 1.4065249 1.4430228 1.4994744 1.5357027 1.5906717 1.6432067 1.6465989 1.6673537 1.7392081 1.7718250 1.8230358 1.8303804 1.9007908 1.9551046 1.9640203 1.9880547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1268.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1143.116 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.38000 0.54000 0.96000 3731 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854781 -3.3852462 -3.3798657 -3.3796373 -3.3761973 -3.3761460 -2.0034000 -2.0033380 -2.0031801 -2.0031613 -2.0029344 -2.0029256 -2.0023886 -2.0023597 -2.0021450 -2.0020812 -1.4520292 -0.4106712 -0.4003726 -0.3651789 -0.2092298 -0.2046368 0.1932555 0.2108010 0.3220650 0.3241187 0.3569359 0.3827341 0.3933668 0.4097819 0.4129675 0.4447749 0.4707651 0.4749798 0.4999469 0.5068328 0.5730701 0.5745609 0.8143375 0.8837232 0.9176820 0.9509041 0.9647458 1.0377166 1.0554530 1.1216977 1.1658864 1.1724092 1.1763578 1.1957950 1.2076526 1.2146820 1.2201523 1.2486919 1.2979150 1.3724926 1.4293293 1.4482095 1.4966317 1.5324366 1.5979189 1.6311444 1.6621565 1.6719461 1.7441311 1.7839790 1.8142141 1.8221457 1.9043603 1.9353645 1.9473448 1.9840906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.56000 0.96000 3732 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855449 -3.3852529 -3.3798602 -3.3795727 -3.3762033 -3.3761396 -2.0033935 -2.0033391 -2.0031803 -2.0031635 -2.0029312 -2.0029201 -2.0023960 -2.0023536 -2.0021468 -2.0020808 -1.4519352 -0.4085338 -0.4028720 -0.3650233 -0.2090214 -0.2043394 0.1918079 0.2124692 0.3208608 0.3229457 0.3576022 0.3828974 0.3932729 0.4107058 0.4119539 0.4510239 0.4659346 0.4773265 0.4940034 0.5033054 0.5720272 0.5723973 0.8144253 0.8829329 0.9312736 0.9551499 0.9844228 1.0243740 1.0376238 1.1191741 1.1740272 1.1764329 1.1787100 1.1921270 1.2097162 1.2130828 1.2147139 1.2449780 1.2992824 1.3781887 1.4491164 1.4543914 1.4921321 1.5214042 1.6041418 1.6222458 1.6680243 1.6795370 1.7603889 1.7927420 1.8063337 1.8093377 1.9064498 1.9245645 1.9343918 1.9783025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.58000 0.96000 3733 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855668 -3.3852553 -3.3798579 -3.3795512 -3.3762054 -3.3761369 -2.0033910 -2.0033303 -2.0031855 -2.0031606 -2.0029265 -2.0028941 -2.0023992 -2.0023545 -2.0021326 -2.0020682 -1.4519037 -0.4070897 -0.4044344 -0.3649728 -0.2089581 -0.2042360 0.1913254 0.2130723 0.3204161 0.3225417 0.3578295 0.3829176 0.3932430 0.4110401 0.4115811 0.4567997 0.4605576 0.4782737 0.4921129 0.5019796 0.5712040 0.5721578 0.8144279 0.8826657 0.9373539 0.9557802 1.0030808 1.0077410 1.0309209 1.1182473 1.1772765 1.1789495 1.1805517 1.1899191 1.2076598 1.2131791 1.2132045 1.2441051 1.2997874 1.3801998 1.4537147 1.4627735 1.4895562 1.5139183 1.6071671 1.6185166 1.6727970 1.6786249 1.7826811 1.7858470 1.7960192 1.8071549 1.9069873 1.9236894 1.9274291 1.9758180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.14000 0.98000 3734 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3847532 -3.3802423 -3.3802264 -3.3766799 -3.3757046 -2.0032273 -2.0031881 -2.0031762 -2.0031699 -2.0031372 -2.0030625 -2.0022686 -2.0022355 -2.0021430 -2.0021294 -1.4599179 -0.3972603 -0.3794944 -0.3564624 -0.2947050 -0.1821476 0.2120078 0.2980718 0.3028773 0.3112140 0.3581968 0.3594538 0.3732644 0.4563340 0.4577976 0.4899751 0.4978234 0.4998466 0.5616230 0.6053492 0.7066483 0.7082252 0.7113805 0.8422598 0.8689251 0.8758049 0.9393072 0.9663445 0.9772322 1.0119401 1.0631505 1.1116205 1.1171523 1.1556100 1.1574798 1.1747038 1.2035151 1.2145596 1.2615549 1.2756500 1.3010038 1.3513428 1.3607284 1.5426970 1.5910963 1.5962464 1.6008365 1.6357660 1.6790090 1.6842510 1.7935592 1.9232358 1.9560807 1.9765454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.16000 0.98000 3735 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847800 -3.3845940 -3.3804031 -3.3802191 -3.3766623 -3.3757203 -2.0032387 -2.0031947 -2.0031668 -2.0031566 -2.0031396 -2.0030663 -2.0022734 -2.0022533 -2.0021472 -2.0021318 -1.4596513 -0.3958658 -0.3842107 -0.3564630 -0.2898024 -0.1838986 0.2165177 0.2939744 0.3042966 0.3116522 0.3516232 0.3617633 0.3725327 0.4556209 0.4587236 0.4878055 0.4932265 0.4965024 0.5659409 0.5995801 0.6959016 0.7059545 0.7199521 0.8462244 0.8684242 0.8843537 0.9545116 0.9653571 0.9775327 1.0246427 1.0535632 1.0888140 1.1174329 1.1450844 1.1628581 1.1706337 1.2133837 1.2211694 1.2662603 1.2801145 1.3004973 1.3422891 1.3594909 1.5483975 1.5894280 1.6068574 1.6240366 1.6469603 1.6880078 1.7055339 1.7770489 1.9227220 1.9363230 1.9637225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.18000 0.98000 3736 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848029 -3.3843919 -3.3806089 -3.3802017 -3.3766416 -3.3757401 -2.0032654 -2.0032089 -2.0031930 -2.0031709 -2.0031492 -2.0030791 -2.0023046 -2.0022852 -2.0021674 -2.0021421 -1.4593267 -0.3941834 -0.3889052 -0.3570952 -0.2841949 -0.1859537 0.2215983 0.2890359 0.3060993 0.3127792 0.3429049 0.3643728 0.3725315 0.4547373 0.4596151 0.4852281 0.4882572 0.4930751 0.5696442 0.5938927 0.6845097 0.7018777 0.7314135 0.8487844 0.8696797 0.8935714 0.9593187 0.9724902 0.9795976 1.0377922 1.0465460 1.0681724 1.1208888 1.1281512 1.1638910 1.1730090 1.2240693 1.2276531 1.2713267 1.2842563 1.2967068 1.3356430 1.3629532 1.5475295 1.5808815 1.6195937 1.6551646 1.6612059 1.6975059 1.7271582 1.7637958 1.9027496 1.9193819 1.9686469 1.9867577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.20000 0.98000 3737 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848294 -3.3841549 -3.3808484 -3.3801816 -3.3766174 -3.3757626 -2.0032771 -2.0032180 -2.0031897 -2.0031700 -2.0031522 -2.0030908 -2.0023172 -2.0022879 -2.0021762 -2.0021394 -1.4589496 -0.3935289 -0.3921672 -0.3582646 -0.2780887 -0.1882328 0.2267068 0.2840521 0.3082147 0.3144239 0.3328634 0.3672237 0.3727145 0.4535927 0.4602745 0.4823267 0.4833440 0.4894678 0.5725384 0.5886049 0.6735930 0.6973496 0.7432808 0.8509426 0.8731321 0.9003519 0.9517552 0.9834698 0.9898178 1.0346286 1.0416709 1.0692485 1.1091042 1.1268018 1.1641635 1.1778410 1.2314607 1.2374564 1.2767217 1.2890646 1.2907302 1.3339858 1.3679419 1.5421413 1.5687035 1.6313095 1.6809657 1.6880233 1.7060025 1.7454541 1.7582782 1.8744629 1.9047875 1.9618521 1.9869201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 877.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.22000 0.98000 3738 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848584 -3.3838882 -3.3811186 -3.3801589 -3.3765905 -3.3757876 -2.0032891 -2.0032432 -2.0031915 -2.0031748 -2.0031491 -2.0030875 -2.0023215 -2.0022824 -2.0021780 -2.0021368 -1.4585263 -0.3977884 -0.3900543 -0.3598798 -0.2716609 -0.1906484 0.2309410 0.2800544 0.3102735 0.3164695 0.3223960 0.3702531 0.3727477 0.4519988 0.4604720 0.4786855 0.4791922 0.4857917 0.5745550 0.5839507 0.6633785 0.6925538 0.7549037 0.8532718 0.8777157 0.9040961 0.9423021 0.9869483 1.0007999 1.0276346 1.0393577 1.0845020 1.0934393 1.1357653 1.1651566 1.1828664 1.2370713 1.2481515 1.2807664 1.2838949 1.2955992 1.3345087 1.3740505 1.5333424 1.5527308 1.6408323 1.7049305 1.7084519 1.7220154 1.7574955 1.7649898 1.8482083 1.8923847 1.9387459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.24000 0.98000 3739 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848898 -3.3835965 -3.3814142 -3.3801331 -3.3765609 -3.3758147 -2.0032913 -2.0032719 -2.0031790 -2.0031652 -2.0031362 -2.0030706 -2.0023187 -2.0022485 -2.0021751 -2.0021207 -1.4580640 -0.4017641 -0.3877364 -0.3618585 -0.2650636 -0.1931087 0.2330266 0.2783826 0.3076839 0.3164127 0.3189142 0.3724307 0.3734138 0.4497418 0.4599798 0.4744327 0.4759425 0.4822329 0.5757090 0.5800858 0.6540107 0.6875550 0.7655942 0.8561622 0.8810796 0.9057367 0.9327840 0.9856222 0.9957734 1.0370923 1.0413427 1.0880688 1.0992527 1.1490196 1.1669600 1.1878016 1.2429879 1.2573476 1.2787334 1.2839108 1.3040073 1.3364025 1.3810539 1.5215556 1.5334483 1.6488466 1.7078846 1.7321822 1.7502590 1.7593726 1.7843160 1.8307715 1.8852114 1.9169874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.26000 0.98000 3740 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849236 -3.3832845 -3.3817310 -3.3801060 -3.3765290 -3.3758441 -2.0032924 -2.0032827 -2.0031830 -2.0031730 -2.0031209 -2.0030630 -2.0023135 -2.0022535 -2.0021720 -2.0021179 -1.4575702 -0.4053559 -0.3853078 -0.3641317 -0.2584321 -0.1955229 0.2320258 0.2799901 0.2971048 0.3186511 0.3216084 0.3716428 0.3766300 0.4466761 0.4586048 0.4705895 0.4726731 0.4790406 0.5760166 0.5770671 0.6456234 0.6822488 0.7746037 0.8598637 0.8795807 0.9067095 0.9260952 0.9764990 0.9907011 1.0354422 1.0613488 1.0960066 1.1112650 1.1657463 1.1692825 1.1926320 1.2501221 1.2615638 1.2769713 1.2862637 1.3136285 1.3392656 1.3886842 1.5065866 1.5120488 1.6557026 1.7078712 1.7403915 1.7631079 1.7753492 1.8113873 1.8259572 1.8851445 1.8977902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.28000 0.98000 3741 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849597 -3.3829566 -3.3820650 -3.3800776 -3.3764955 -3.3758750 -2.0032964 -2.0032934 -2.0031869 -2.0031739 -2.0031101 -2.0030582 -2.0023184 -2.0022598 -2.0021742 -2.0021155 -1.4570531 -0.4085167 -0.3828295 -0.3666359 -0.2518915 -0.1978038 0.2283413 0.2841274 0.2859147 0.3222306 0.3245872 0.3703305 0.3798301 0.4428118 0.4562592 0.4669186 0.4695127 0.4765138 0.5744039 0.5758597 0.6383764 0.6763200 0.7812871 0.8643604 0.8720398 0.9085268 0.9227161 0.9614954 0.9924915 1.0366296 1.0819694 1.1123500 1.1216465 1.1716939 1.1837047 1.1970383 1.2582768 1.2591252 1.2817407 1.2887326 1.3240113 1.3428782 1.3965079 1.4872681 1.4912639 1.6617497 1.7088454 1.7204004 1.7828664 1.7980391 1.8284265 1.8378599 1.8836603 1.8967820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.30000 0.98000 3742 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3826182 -3.3824103 -3.3800482 -3.3764609 -3.3759069 -2.0033040 -2.0032999 -2.0031900 -2.0031744 -2.0030977 -2.0030523 -2.0023226 -2.0022653 -2.0021756 -2.0021124 -1.4565212 -0.4112128 -0.3803621 -0.3693164 -0.2455602 -0.1998711 0.2231887 0.2739629 0.2907699 0.3262538 0.3278079 0.3685179 0.3829278 0.4383527 0.4529905 0.4631461 0.4665869 0.4748327 0.5720545 0.5749503 0.6324375 0.6692760 0.7853897 0.8617635 0.8698672 0.9110148 0.9195762 0.9462396 1.0016910 1.0409352 1.1010020 1.1317754 1.1328101 1.1743211 1.1997362 1.2012803 1.2523892 1.2696508 1.2879185 1.2926907 1.3349391 1.3476478 1.4043974 1.4655611 1.4710865 1.6666486 1.6967289 1.7120535 1.7984284 1.8153356 1.8335737 1.8516077 1.8885199 1.9175497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.32000 0.98000 3743 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850342 -3.3827619 -3.3822736 -3.3800184 -3.3764258 -3.3759389 -2.0033148 -2.0033061 -2.0031888 -2.0031676 -2.0030735 -2.0030380 -2.0023103 -2.0022741 -2.0021673 -2.0021074 -1.4559830 -0.4134229 -0.3779649 -0.3721238 -0.2395511 -0.2016569 0.2176109 0.2628065 0.2975749 0.3304588 0.3312829 0.3663246 0.3858158 0.4335630 0.4489730 0.4591832 0.4640234 0.4739254 0.5692342 0.5736089 0.6278598 0.6605926 0.7872460 0.8532141 0.8754696 0.9089917 0.9151691 0.9393326 1.0165878 1.0476822 1.1167354 1.1443399 1.1535607 1.1770116 1.2051705 1.2125367 1.2456824 1.2785401 1.2935152 1.3019248 1.3461193 1.3540049 1.4120993 1.4463564 1.4496396 1.6649676 1.6806787 1.7157505 1.8099521 1.8153535 1.8391672 1.8657176 1.9074081 1.9429295 1.9963434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.34000 0.98000 3744 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850714 -3.3831128 -3.3819291 -3.3799881 -3.3763905 -3.3759710 -2.0033160 -2.0033006 -2.0031734 -2.0031649 -2.0030326 -2.0029816 -2.0022882 -2.0022698 -2.0021478 -2.0020952 -1.4554470 -0.4151365 -0.3756952 -0.3750128 -0.2339700 -0.2031093 0.2122900 0.2521292 0.3043265 0.3343672 0.3351704 0.3640235 0.3883805 0.4286822 0.4444695 0.4551187 0.4619631 0.4735902 0.5654769 0.5718933 0.6243829 0.6499431 0.7877407 0.8479852 0.8815514 0.8984119 0.9106410 0.9452031 1.0350709 1.0564226 1.1287003 1.1580548 1.1733598 1.1800946 1.2094005 1.2214837 1.2387115 1.2823944 1.2981561 1.3169406 1.3571444 1.3623015 1.4180407 1.4284522 1.4343393 1.6473223 1.6825594 1.7204905 1.8033582 1.8202430 1.8423593 1.8880056 1.9236822 1.9563590 1.9767563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.36000 0.98000 3745 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851087 -3.3834590 -3.3815917 -3.3799590 -3.3763558 -3.3760029 -2.0033242 -2.0033073 -2.0031760 -2.0031664 -2.0030255 -2.0029787 -2.0022980 -2.0022919 -2.0021488 -2.0020960 -1.4549217 -0.4163557 -0.3779528 -0.3735927 -0.2289114 -0.2041975 0.2076637 0.2420603 0.3105635 0.3379105 0.3389486 0.3621632 0.3904968 0.4238860 0.4397569 0.4510724 0.4605012 0.4736231 0.5606050 0.5698112 0.6213282 0.6373969 0.7880874 0.8468850 0.8864711 0.8881440 0.9059596 0.9571239 1.0552524 1.0667694 1.1380422 1.1712789 1.1808521 1.1906723 1.2135280 1.2264255 1.2316225 1.2824815 1.3017581 1.3290332 1.3686097 1.3737764 1.4027123 1.4290288 1.4333352 1.6281887 1.6886256 1.7257769 1.7885456 1.8283600 1.8386836 1.9078121 1.9345214 1.9454250 1.9711514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.38000 0.98000 3746 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851448 -3.3837955 -3.3812654 -3.3799313 -3.3763225 -3.3760338 -2.0033428 -2.0033181 -2.0031870 -2.0031740 -2.0030227 -2.0029833 -2.0023261 -2.0022990 -2.0021504 -2.0020965 -1.4544153 -0.4170906 -0.3809012 -0.3717034 -0.2244511 -0.2049112 0.2040193 0.2326966 0.3159804 0.3408357 0.3418012 0.3617991 0.3920760 0.4193359 0.4350961 0.4471748 0.4597518 0.4738842 0.5547528 0.5672764 0.6178181 0.6234946 0.7894864 0.8499170 0.8765836 0.8947377 0.9019259 0.9714694 1.0748812 1.0793125 1.1459547 1.1816201 1.1821958 1.1994733 1.2163321 1.2271501 1.2288399 1.2806219 1.3052756 1.3335046 1.3705924 1.3868859 1.3963964 1.4369042 1.4443702 1.6112079 1.6961137 1.7311810 1.7730781 1.8222700 1.8374142 1.9108920 1.9374844 1.9524355 1.9596647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.40000 0.98000 3747 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851791 -3.3841160 -3.3809552 -3.3799045 -3.3762908 -3.3760632 -2.0033597 -2.0033223 -2.0031862 -2.0031769 -2.0030129 -2.0029804 -2.0023342 -2.0023016 -2.0021502 -2.0020905 -1.4539355 -0.4173616 -0.3838328 -0.3700481 -0.2206398 -0.2052647 0.2015330 0.2241157 0.3203693 0.3410102 0.3448256 0.3639196 0.3930954 0.4151772 0.4306926 0.4435512 0.4597818 0.4742757 0.5482040 0.5639663 0.6091561 0.6132143 0.7926748 0.8566590 0.8695520 0.8953570 0.9049014 0.9868391 1.0894990 1.0967951 1.1530956 1.1801981 1.1900820 1.2014861 1.2125593 1.2243857 1.2334006 1.2789998 1.3094957 1.3361881 1.3527213 1.3952334 1.4205106 1.4463607 1.4643482 1.5970507 1.7049234 1.7356682 1.7582814 1.7987885 1.8444451 1.9000042 1.9280091 1.9564689 1.9737048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1013.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.28000 0.42000 0.98000 3748 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852109 -3.3844139 -3.3806656 -3.3798792 -3.3762603 -3.3760905 -2.0033725 -2.0033197 -2.0031749 -2.0031686 -2.0029830 -2.0029618 -2.0023296 -2.0022958 -2.0021442 -2.0020742 -1.4534895 -0.4171973 -0.3867242 -0.3686378 -0.2174975 -0.2052951 0.2002810 0.2163799 0.3235801 0.3390080 0.3477681 0.3681268 0.3936129 0.4115764 0.4266694 0.4403510 0.4605901 0.4747132 0.5412506 0.5591068 0.5958471 0.6073192 0.7975192 0.8649771 0.8676257 0.8916837 0.9132256 1.0024000 1.1028822 1.1129602 1.1596107 1.1754915 1.1938571 1.2000297 1.2085715 1.2181128 1.2382241 1.2796486 1.3113061 1.3374080 1.3419949 1.4047695 1.4465055 1.4578491 1.4905537 1.5861182 1.7147714 1.7333872 1.7494933 1.7717901 1.8508566 1.8845240 1.9108634 1.9651324 1.9909037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.44000 0.98000 3749 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852398 -3.3846865 -3.3804024 -3.3798562 -3.3762333 -3.3761154 -2.0033782 -2.0033230 -2.0031739 -2.0031688 -2.0029588 -2.0029504 -2.0023440 -2.0023090 -2.0021447 -2.0020803 -1.4530840 -0.4166335 -0.3895584 -0.3674710 -0.2150110 -0.2050605 0.2002381 0.2095358 0.3255221 0.3360407 0.3504088 0.3732552 0.3937566 0.4087431 0.4230718 0.4377305 0.4621182 0.4751193 0.5341499 0.5514416 0.5853527 0.6005146 0.8028833 0.8663696 0.8794908 0.8882603 0.9223522 1.0174013 1.1160226 1.1223000 1.1652609 1.1671927 1.1925599 1.1967717 1.2049294 1.2141563 1.2399321 1.2824563 1.3014078 1.3376014 1.3511834 1.4129970 1.4686102 1.4741088 1.5208261 1.5786059 1.7184030 1.7233145 1.7469071 1.7512382 1.8543662 1.8688717 1.8951213 1.9745151 1.9996993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.46000 0.98000 3750 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3849282 -3.3801686 -3.3798352 -3.3762090 -3.3761376 -2.0033847 -2.0033241 -2.0031689 -2.0031664 -2.0029428 -2.0029331 -2.0023620 -2.0023422 -2.0021372 -2.0020838 -1.4527250 -0.4157118 -0.3923220 -0.3665349 -0.2131328 -0.2046336 0.2012714 0.2036253 0.3261960 0.3328238 0.3527233 0.3782873 0.3936891 0.4070163 0.4198998 0.4359376 0.4642812 0.4754134 0.5271222 0.5404968 0.5786177 0.5934220 0.8072081 0.8722574 0.8845215 0.8950465 0.9317308 1.0308394 1.1190472 1.1294683 1.1561881 1.1705586 1.1888399 1.1943289 1.2027225 1.2140139 1.2394040 1.2860301 1.2863871 1.3458488 1.3646696 1.4200261 1.4821402 1.4969787 1.5535769 1.5749609 1.7021973 1.7092395 1.7454795 1.7528423 1.8496132 1.8555332 1.8884065 1.9809103 1.9975569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.48000 0.98000 3751 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852889 -3.3851367 -3.3799676 -3.3798178 -3.3761886 -3.3761567 -2.0033935 -2.0033355 -2.0031701 -2.0031657 -2.0029427 -2.0029262 -2.0023663 -2.0023456 -2.0021371 -2.0020847 -1.4524176 -0.4144773 -0.3950050 -0.3658092 -0.2117880 -0.2040965 0.1986606 0.2031552 0.3257354 0.3297500 0.3547043 0.3823011 0.3935433 0.4067725 0.4171291 0.4353517 0.4669463 0.4754687 0.5203378 0.5276437 0.5747136 0.5866710 0.8096728 0.8814353 0.8837627 0.9118218 0.9409098 1.0412198 1.1053118 1.1416204 1.1447121 1.1757577 1.1817538 1.1975612 1.2010561 1.2146615 1.2375685 1.2713286 1.2903479 1.3557792 1.3821063 1.4267254 1.4923416 1.5172451 1.5755597 1.5874314 1.6849636 1.6861761 1.7500185 1.7590290 1.8372816 1.8455426 1.8912209 1.9814924 1.9870352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.50000 0.98000 3752 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853074 -3.3853074 -3.3798045 -3.3798034 -3.3761732 -3.3761717 -2.0034360 -2.0033404 -2.0031824 -2.0031683 -2.0029332 -2.0029252 -2.0023817 -2.0023612 -2.0021354 -2.0020860 -1.4521663 -0.4129768 -0.3975998 -0.3652694 -0.2108824 -0.2035352 0.1946795 0.2055216 0.3244526 0.3270536 0.3563426 0.3846667 0.3934061 0.4079743 0.4147771 0.4365438 0.4699716 0.4750494 0.5136687 0.5149139 0.5723898 0.5807966 0.8106101 0.8796652 0.8980889 0.9302860 0.9493464 1.0464921 1.0856274 1.1343950 1.1530045 1.1748848 1.1806380 1.1989306 1.2024278 1.2146029 1.2340185 1.2589190 1.2939300 1.3648029 1.4030567 1.4340682 1.4977510 1.5314345 1.5804685 1.6203702 1.6632815 1.6720124 1.7472166 1.7714677 1.8232488 1.8383181 1.8976726 1.9614506 1.9849957 1.9880469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 838.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.38000 0.52000 0.98000 3753 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854376 -3.3853208 -3.3797923 -3.3796784 -3.3761849 -3.3761580 -2.0034185 -2.0033316 -2.0031777 -2.0031625 -2.0029179 -2.0029150 -2.0023887 -2.0023681 -2.0021241 -2.0020795 -1.4519747 -0.4112589 -0.4000965 -0.3648907 -0.2103158 -0.2030305 0.1916865 0.2079425 0.3228147 0.3248826 0.3576117 0.3855943 0.3933114 0.4097284 0.4129021 0.4401228 0.4731100 0.4736600 0.5027082 0.5084480 0.5709751 0.5761671 0.8107359 0.8780348 0.9146162 0.9495335 0.9567291 1.0450341 1.0637260 1.1271318 1.1628189 1.1723425 1.1844693 1.1968348 1.2069594 1.2151053 1.2275408 1.2507534 1.2969164 1.3718229 1.4264754 1.4426930 1.4979813 1.5358189 1.5884307 1.6443257 1.6490001 1.6657454 1.7445850 1.7833246 1.8116300 1.8299324 1.9049673 1.9413298 1.9681869 1.9877149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.080 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.54000 0.98000 3754 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855255 -3.3853307 -3.3797849 -3.3795929 -3.3761929 -3.3761490 -2.0033984 -2.0033323 -2.0031811 -2.0031621 -2.0029228 -2.0029208 -2.0023904 -2.0023539 -2.0021300 -2.0020764 -1.4518455 -0.4093831 -0.4024703 -0.3646516 -0.2099967 -0.2026523 0.1896878 0.2099343 0.3213371 0.3233491 0.3584783 0.3857903 0.3932592 0.4110207 0.4116015 0.4461347 0.4698808 0.4761873 0.4940862 0.5038037 0.5701343 0.5729933 0.8105819 0.8769325 0.9306357 0.9589200 0.9722183 1.0366936 1.0431228 1.1227297 1.1707295 1.1747166 1.1871267 1.1937263 1.2104479 1.2151459 1.2184619 1.2468264 1.2989255 1.3766380 1.4498884 1.4526573 1.4940062 1.5289793 1.5975926 1.6294508 1.6620626 1.6727798 1.7494456 1.7926500 1.8031958 1.8152056 1.9122687 1.9300622 1.9532829 1.9808246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.56000 0.98000 3755 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855699 -3.3853353 -3.3797810 -3.3795499 -3.3761968 -3.3761448 -2.0033943 -2.0033328 -2.0031795 -2.0031607 -2.0029268 -2.0029073 -2.0023962 -2.0023549 -2.0021328 -2.0020769 -1.4517804 -0.4075238 -0.4045717 -0.3645363 -0.2098556 -0.2024501 0.1886878 0.2110623 0.3204631 0.3225572 0.3589188 0.3857701 0.3932382 0.4108565 0.4116868 0.4536023 0.4634641 0.4781746 0.4900011 0.5009961 0.5697421 0.5713882 0.8104427 0.8763776 0.9424227 0.9594282 0.9936467 1.0166934 1.0348538 1.1205734 1.1757014 1.1794343 1.1884564 1.1904410 1.2105317 1.2129199 1.2148019 1.2454144 1.2999286 1.3789405 1.4592682 1.4707660 1.4889553 1.5166428 1.6068638 1.6177007 1.6691641 1.6757953 1.7666640 1.7936104 1.7977596 1.7989857 1.9176110 1.9287065 1.9421335 1.9734265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 632.044 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.12000 1.00000 3756 MATRIX SIZE 689 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3848282 -3.3848162 -3.3801769 -3.3801653 -3.3766942 -3.3756914 -2.0032274 -2.0031881 -2.0031835 -2.0031640 -2.0031262 -2.0030610 -2.0022858 -2.0022531 -2.0021399 -2.0021350 -1.4601408 -0.3983995 -0.3749140 -0.3567861 -0.2991003 -0.1806625 0.2080881 0.3015203 0.3015823 0.3112277 0.3574511 0.3631391 0.3744899 0.4568818 0.4569453 0.4917812 0.5018875 0.5033126 0.5572371 0.6105018 0.7078079 0.7113139 0.7125814 0.8361160 0.8659339 0.8742895 0.9255440 0.9652334 0.9772436 1.0018276 1.0737850 1.1261429 1.1263317 1.1517192 1.1597032 1.1802710 1.1966432 1.2083568 1.2568059 1.2707304 1.2994291 1.3578525 1.3691838 1.5332520 1.5779784 1.5907478 1.5909110 1.6251748 1.6648372 1.6715648 1.8115312 1.9182436 1.9756034 1.9959382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.14000 1.00000 3757 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848390 -3.3846745 -3.3803200 -3.3801580 -3.3766790 -3.3757055 -2.0032282 -2.0031910 -2.0031804 -2.0031692 -2.0031425 -2.0030621 -2.0022792 -2.0022446 -2.0021460 -2.0021319 -1.4598990 -0.3971474 -0.3795165 -0.3568308 -0.2943828 -0.1821981 0.2122390 0.2976413 0.3029075 0.3116270 0.3570084 0.3595255 0.3739520 0.4563865 0.4577865 0.4898669 0.4971190 0.5001580 0.5613756 0.6055989 0.6981276 0.7095467 0.7182169 0.8419978 0.8717905 0.8741945 0.9395821 0.9642191 0.9774935 1.0147174 1.0638293 1.1010913 1.1275848 1.1502324 1.1593599 1.1754922 1.2050817 1.2136538 1.2619806 1.2758342 1.3008963 1.3458658 1.3671164 1.5405549 1.5795023 1.5996908 1.6115326 1.6356720 1.6794762 1.6862954 1.7928914 1.9238838 1.9514604 1.9787324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.16000 1.00000 3758 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3844904 -3.3805075 -3.3801420 -3.3766596 -3.3757235 -2.0032454 -2.0032031 -2.0031945 -2.0031702 -2.0031557 -2.0030730 -2.0023015 -2.0022816 -2.0021589 -2.0021408 -1.4595952 -0.3955818 -0.3842055 -0.3575136 -0.2888765 -0.1840654 0.2171657 0.2927236 0.3046182 0.3127057 0.3485845 0.3619408 0.3741317 0.4556903 0.4587317 0.4875080 0.4919453 0.4967685 0.5650370 0.6004022 0.6864483 0.7057858 0.7284193 0.8454154 0.8721518 0.8837973 0.9548762 0.9604358 0.9792684 1.0300735 1.0558668 1.0776494 1.1299326 1.1367145 1.1595452 1.1760235 1.2161769 1.2189085 1.2676426 1.2804709 1.2996690 1.3359589 1.3691385 1.5415501 1.5734329 1.6116807 1.6415434 1.6490137 1.6896572 1.7095214 1.7753550 1.9213610 1.9259307 1.9704763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.18000 1.00000 3759 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848835 -3.3842699 -3.3807305 -3.3801224 -3.3766368 -3.3757442 -2.0032428 -2.0032115 -2.0031920 -2.0031694 -2.0031436 -2.0030691 -2.0022996 -2.0022836 -2.0021611 -2.0021396 -1.4592346 -0.3937357 -0.3888250 -0.3587347 -0.2828129 -0.1861911 0.2224592 0.2874321 0.3067042 0.3142789 0.3386507 0.3646299 0.3744717 0.4547876 0.4595479 0.4847892 0.4868214 0.4930416 0.5680022 0.5952599 0.6752217 0.7014545 0.7394756 0.8475100 0.8751441 0.8921135 0.9519617 0.9741775 0.9829577 1.0357225 1.0503774 1.0678626 1.1184331 1.1337396 1.1598106 1.1797875 1.2241845 1.2282026 1.2738057 1.2852350 1.2951133 1.3322774 1.3725708 1.5380795 1.5639846 1.6234941 1.6684701 1.6743729 1.7016284 1.7309653 1.7615622 1.8891181 1.9180602 1.9761310 1.9784432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.20000 1.00000 3760 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849114 -3.3840176 -3.3809864 -3.3801002 -3.3766110 -3.3757679 -2.0032416 -2.0032190 -2.0031847 -2.0031619 -2.0031451 -2.0030907 -2.0023134 -2.0022659 -2.0021744 -2.0021202 -1.4588231 -0.3932585 -0.3916492 -0.3603986 -0.2763820 -0.1884929 0.2274435 0.2825641 0.3090797 0.3162433 0.3278113 0.3675237 0.3746596 0.4535275 0.4600173 0.4817897 0.4819249 0.4891156 0.5701850 0.5904423 0.6647362 0.6967218 0.7508635 0.8490647 0.8798666 0.8978797 0.9435078 0.9872205 0.9910657 1.0241229 1.0473648 1.0812101 1.1008324 1.1397033 1.1605199 1.1843197 1.2288511 1.2401922 1.2790467 1.2887995 1.2915929 1.3325099 1.3768563 1.5314216 1.5509088 1.6334082 1.6935904 1.7031142 1.7168540 1.7477579 1.7560505 1.8577136 1.9054201 1.9518525 1.9974166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.22000 1.00000 3761 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849421 -3.3837381 -3.3812689 -3.3800765 -3.3765827 -3.3757940 -2.0032691 -2.0032546 -2.0031728 -2.0031647 -2.0031380 -2.0030896 -2.0023232 -2.0022425 -2.0021841 -2.0021221 -1.4583678 -0.3974163 -0.3893693 -0.3624232 -0.2697404 -0.1908823 0.2310457 0.2792554 0.3107556 0.3174427 0.3185442 0.3705793 0.3744964 0.4517000 0.4599059 0.4773953 0.4786077 0.4851712 0.5715966 0.5861711 0.6551359 0.6917229 0.7620194 0.8505235 0.8843070 0.9014908 0.9341437 0.9882694 0.9952395 1.0260846 1.0454976 1.0904494 1.0987048 1.1484660 1.1620120 1.1887248 1.2337664 1.2511626 1.2820539 1.2825764 1.2997554 1.3346210 1.3815849 1.5219923 1.5341323 1.6418657 1.7119340 1.7219465 1.7430333 1.7568710 1.7664386 1.8313468 1.8942517 1.9287526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.24000 1.00000 3762 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3834366 -3.3815762 -3.3800507 -3.3765520 -3.3758227 -2.0032877 -2.0032756 -2.0031845 -2.0031719 -2.0031294 -2.0030830 -2.0023137 -2.0022499 -2.0021755 -2.0021191 -1.4578761 -0.4012291 -0.3869482 -0.3647372 -0.2630235 -0.1932693 0.2320000 0.2787970 0.3029348 0.3166457 0.3211410 0.3737325 0.3738561 0.4491000 0.4589969 0.4732904 0.4753437 0.4814634 0.5722995 0.5825548 0.6465359 0.6864475 0.7722548 0.8522946 0.8848713 0.9042024 0.9259056 0.9817246 0.9895937 1.0434605 1.0449076 1.0933034 1.1137670 1.1615221 1.1641992 1.1930712 1.2390298 1.2601347 1.2771879 1.2849087 1.3092750 1.3376003 1.3867609 1.5099087 1.5143850 1.6498436 1.7122326 1.7452557 1.7576091 1.7650385 1.7941549 1.8171734 1.8877278 1.9076277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.26000 1.00000 3763 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850108 -3.3831152 -3.3819027 -3.3800231 -3.3765192 -3.3758528 -2.0032910 -2.0032868 -2.0031872 -2.0031729 -2.0031167 -2.0030604 -2.0023156 -2.0022559 -2.0021719 -2.0021169 -1.4573561 -0.4046438 -0.3844427 -0.3672778 -0.2563526 -0.1955653 0.2298519 0.2816522 0.2911995 0.3200901 0.3240070 0.3726655 0.3769188 0.4456623 0.4571445 0.4694536 0.4721183 0.4783360 0.5723888 0.5795221 0.6390647 0.6806983 0.7807400 0.8548942 0.8786299 0.9071842 0.9207454 0.9676143 0.9896562 1.0436391 1.0669360 1.1069192 1.1252735 1.1667038 1.1780308 1.1973946 1.2464770 1.2625706 1.2784192 1.2873088 1.3197065 1.3413178 1.3920297 1.4926390 1.4952500 1.6574345 1.7125669 1.7308557 1.7785476 1.7863047 1.8171775 1.8249136 1.8900084 1.8908011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.28000 1.00000 3764 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850476 -3.3827815 -3.3822430 -3.3799942 -3.3764851 -3.3758842 -2.0032976 -2.0032953 -2.0031904 -2.0031697 -2.0031051 -2.0030435 -2.0023111 -2.0022618 -2.0021657 -2.0021141 -1.4568164 -0.4076219 -0.3819128 -0.3699887 -0.2498441 -0.1976878 0.2254617 0.2793418 0.2869593 0.3241529 0.3271017 0.3709169 0.3800646 0.4414870 0.4543195 0.4655397 0.4690465 0.4761016 0.5719626 0.5767588 0.6328759 0.6740551 0.7867251 0.8588731 0.8681282 0.9107781 0.9168743 0.9504872 0.9975789 1.0469896 1.0891377 1.1259608 1.1344953 1.1696156 1.1947941 1.2013189 1.2562916 1.2584070 1.2853354 1.2901494 1.3306354 1.3459080 1.3971043 1.4702629 1.4780887 1.6643091 1.7072514 1.7142211 1.7963978 1.8078567 1.8238184 1.8437219 1.8879812 1.9039320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 843.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.30000 1.00000 3765 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3825919 -3.3824397 -3.3799646 -3.3764501 -3.3759163 -2.0033073 -2.0032993 -2.0031926 -2.0031671 -2.0030856 -2.0030367 -2.0023160 -2.0022652 -2.0021670 -2.0021087 -1.4562657 -0.4101369 -0.3794185 -0.3728195 -0.2436097 -0.1995629 0.2200459 0.2677361 0.2934948 0.3285792 0.3303831 0.3686840 0.3830785 0.4368244 0.4506337 0.4613770 0.4662448 0.4747933 0.5711265 0.5737499 0.6280746 0.6659834 0.7899654 0.8577960 0.8645564 0.9122641 0.9124473 0.9370371 1.0117192 1.0528368 1.1102037 1.1431598 1.1468737 1.1729959 1.2048831 1.2086568 1.2525336 1.2679307 1.2923509 1.2955870 1.3418539 1.3516899 1.4018393 1.4492162 1.4587253 1.6677276 1.6862852 1.7174671 1.8077421 1.8208595 1.8318964 1.8487856 1.9069755 1.9284403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.32000 1.00000 3766 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851228 -3.3829448 -3.3820950 -3.3799354 -3.3764149 -3.3759484 -2.0033185 -2.0033072 -2.0031912 -2.0031717 -2.0030779 -2.0030369 -2.0023130 -2.0023114 -2.0021664 -2.0021163 -1.4557127 -0.4121745 -0.3770179 -0.3757243 -0.2377568 -0.2011317 0.2145020 0.2565640 0.3003490 0.3331844 0.3337968 0.3661514 0.3858512 0.4319306 0.4463085 0.4570269 0.4638287 0.4741987 0.5699537 0.5699831 0.6245243 0.6560154 0.7910398 0.8502963 0.8717848 0.9039241 0.9074459 0.9370722 1.0298082 1.0605731 1.1286185 1.1522593 1.1661805 1.1777450 1.2080955 1.2183742 1.2460104 1.2762975 1.2980337 1.3078053 1.3522991 1.3588798 1.4058874 1.4325931 1.4379668 1.6540188 1.6838291 1.7219578 1.8124431 1.8156633 1.8392649 1.8683410 1.9287608 1.9560893 1.9934700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.34000 1.00000 3767 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851599 -3.3832938 -3.3817528 -3.3799054 -3.3763798 -3.3759802 -2.0033195 -2.0033029 -2.0031755 -2.0031687 -2.0030368 -2.0029798 -2.0023115 -2.0022915 -2.0021469 -2.0021014 -1.4551662 -0.4137307 -0.3786606 -0.3747632 -0.2323846 -0.2023513 0.2094078 0.2459581 0.3069351 0.3372753 0.3376451 0.3637226 0.3882765 0.4270214 0.4416327 0.4526422 0.4619451 0.4740852 0.5651916 0.5685010 0.6216892 0.6440003 0.7911613 0.8468357 0.8799732 0.8912531 0.9022773 0.9462086 1.0501281 1.0700494 1.1428007 1.1632195 1.1760219 1.1895972 1.2119709 1.2249507 1.2403402 1.2791763 1.3031811 1.3246231 1.3624511 1.3671485 1.4065392 1.4199654 1.4252555 1.6340595 1.6904216 1.7275648 1.7979349 1.8225608 1.8446949 1.8925188 1.9438904 1.9620289 1.9764037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.36000 1.00000 3768 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851968 -3.3836367 -3.3814205 -3.3798773 -3.3763459 -3.3760117 -2.0033397 -2.0033195 -2.0031879 -2.0031807 -2.0030337 -2.0029867 -2.0023247 -2.0022987 -2.0021489 -2.0020995 -1.4546349 -0.4148139 -0.3815927 -0.3726983 -0.2275795 -0.2032020 0.2051364 0.2360228 0.3128570 0.3407263 0.3411843 0.3622365 0.3902390 0.4222506 0.4368805 0.4483520 0.4606669 0.4742605 0.5594057 0.5667289 0.6187087 0.6302122 0.7916842 0.8476797 0.8788332 0.8901085 0.8972157 0.9585071 1.0711230 1.0807144 1.1527218 1.1746399 1.1791981 1.1997475 1.2155883 1.2279027 1.2371905 1.2781878 1.3074948 1.3352709 1.3731217 1.3774678 1.3930185 1.4193558 1.4304214 1.6156724 1.6984621 1.7336331 1.7823371 1.8277042 1.8430360 1.9120477 1.9434286 1.9519047 1.9692754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 698.738 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.38000 1.00000 3769 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852321 -3.3839648 -3.3811016 -3.3798493 -3.3763127 -3.3760418 -2.0033471 -2.0033126 -2.0031814 -2.0031761 -2.0030195 -2.0029797 -2.0023284 -2.0022989 -2.0021482 -2.0020925 -1.4541268 -0.4154405 -0.3844877 -0.3708553 -0.2234056 -0.2036850 0.2019291 0.2268447 0.3178467 0.3425100 0.3440622 0.3630890 0.3916811 0.4177718 0.4323004 0.4442920 0.4601074 0.4746208 0.5528660 0.5644924 0.6147930 0.6153541 0.7936116 0.8525639 0.8704517 0.8924518 0.8996472 0.9724067 1.0915652 1.0923503 1.1604864 1.1809193 1.1850450 1.2023571 1.2151723 1.2267570 1.2410477 1.2762428 1.3120404 1.3386732 1.3619337 1.3916290 1.4012186 1.4264648 1.4462193 1.5999395 1.7076646 1.7393886 1.7675007 1.8228833 1.8391909 1.9157305 1.9313861 1.9597731 1.9639366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 944.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.40000 1.00000 3770 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852652 -3.3842748 -3.3808012 -3.3798233 -3.3762814 -3.3760702 -2.0033702 -2.0033171 -2.0031751 -2.0031692 -2.0029890 -2.0029619 -2.0023287 -2.0022955 -2.0021430 -2.0020774 -1.4536497 -0.4156366 -0.3873195 -0.3692536 -0.2199001 -0.2038263 0.1999195 0.2184930 0.3217129 0.3412004 0.3471861 0.3667593 0.3925997 0.4137278 0.4280581 0.4405855 0.4603051 0.4750628 0.5458398 0.5613158 0.6005356 0.6095660 0.7971399 0.8609705 0.8654137 0.8880785 0.9098244 0.9871327 1.1047291 1.1094971 1.1671111 1.1804044 1.1921895 1.2007820 1.2114971 1.2209405 1.2468721 1.2760242 1.3155031 1.3426056 1.3451188 1.3975107 1.4280989 1.4377022 1.4689864 1.5872183 1.7179551 1.7401663 1.7572749 1.8007758 1.8436611 1.9038453 1.9164536 1.9613952 1.9816208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.42000 1.00000 3771 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852960 -3.3845611 -3.3805248 -3.3797993 -3.3762530 -3.3760964 -2.0033770 -2.0033225 -2.0031744 -2.0031698 -2.0029794 -2.0029594 -2.0023473 -2.0023093 -2.0021460 -2.0020874 -1.4532109 -0.4154361 -0.3900679 -0.3679000 -0.2170672 -0.2036746 0.1991397 0.2110227 0.3243331 0.3383590 0.3500245 0.3721143 0.3930785 0.4102902 0.4242356 0.4373756 0.4612589 0.4755203 0.5385738 0.5560370 0.5875082 0.6032087 0.8014332 0.8647246 0.8723189 0.8841881 0.9202658 1.0020134 1.1172130 1.1219139 1.1729683 1.1762092 1.1948334 1.1972784 1.2065437 1.2146524 1.2494925 1.2785205 1.3084307 1.3411153 1.3503192 1.4026863 1.4522119 1.4550440 1.4966332 1.5775295 1.7279678 1.7285601 1.7583350 1.7746593 1.8482911 1.8870652 1.8989106 1.9693579 1.9954245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.44000 1.00000 3772 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853244 -3.3848188 -3.3802758 -3.3797775 -3.3762274 -3.3761202 -2.0033794 -2.0033393 -2.0031734 -2.0031712 -2.0029530 -2.0029467 -2.0023625 -2.0023443 -2.0021471 -2.0020896 -1.4528168 -0.4148782 -0.3927175 -0.3667887 -0.2148752 -0.2032960 0.1995180 0.2044795 0.3256681 0.3349884 0.3525378 0.3779541 0.3932569 0.4077488 0.4208430 0.4348619 0.4629241 0.4759261 0.5312796 0.5470197 0.5784062 0.5962659 0.8050471 0.8692933 0.8804140 0.8865310 0.9307439 1.0163993 1.1240206 1.1293836 1.1680722 1.1783135 1.1927794 1.1944103 1.2024374 1.2130290 1.2490382 1.2826163 1.2926013 1.3483062 1.3622915 1.4078590 1.4680536 1.4806553 1.5276425 1.5711993 1.7124863 1.7300071 1.7564125 1.7614595 1.8488200 1.8706419 1.8859475 1.9767827 1.9985160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.46000 1.00000 3773 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853486 -3.3850442 -3.3800578 -3.3797581 -3.3762041 -3.3761407 -2.0033799 -2.0033248 -2.0031693 -2.0031623 -2.0029413 -2.0029274 -2.0023649 -2.0023448 -2.0021249 -2.0020776 -1.4524732 -0.4140068 -0.3952583 -0.3659044 -0.2132607 -0.2027706 0.1988989 0.2008744 0.3257922 0.3316199 0.3547103 0.3832231 0.3932876 0.4065733 0.4178629 0.4333486 0.4652269 0.4761999 0.5241349 0.5345373 0.5733730 0.5893938 0.8070535 0.8776047 0.8792112 0.9023938 0.9409229 1.0292695 1.1138499 1.1412468 1.1574165 1.1836713 1.1860342 1.1967218 1.2001135 1.2141376 1.2468889 1.2765723 1.2873524 1.3574768 1.3785833 1.4145136 1.4827360 1.5038129 1.5607135 1.5686013 1.6956499 1.7100977 1.7616121 1.7619583 1.8397092 1.8573754 1.8842999 1.9818695 1.9870258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.48000 1.00000 3774 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853690 -3.3852345 -3.3798755 -3.3797423 -3.3761857 -3.3761580 -2.0033976 -2.0033298 -2.0031735 -2.0031633 -2.0029415 -2.0029217 -2.0023749 -2.0023615 -2.0021280 -2.0020835 -1.4521851 -0.4128668 -0.3976851 -0.3652265 -0.2121370 -0.2021850 0.1943044 0.2029179 0.3249347 0.3285516 0.3565253 0.3867925 0.3932761 0.4072352 0.4152715 0.4333689 0.4680493 0.4761912 0.5172991 0.5207190 0.5706721 0.5831732 0.8076294 0.8751818 0.8933312 0.9201667 0.9502776 1.0391839 1.0956962 1.1458770 1.1520331 1.1785178 1.1883952 1.1983514 1.2012557 1.2149508 1.2430078 1.2626802 1.2917012 1.3649028 1.3986383 1.4236578 1.4935687 1.5226836 1.5702836 1.5942651 1.6798329 1.6855114 1.7583434 1.7730434 1.8251742 1.8477386 1.8905560 1.9658642 1.9856998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.50000 1.00000 3775 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853854 -3.3853849 -3.3797304 -3.3797295 -3.3761724 -3.3761707 -2.0034230 -2.0033328 -2.0031843 -2.0031647 -2.0029205 -2.0029146 -2.0023901 -2.0023683 -2.0021236 -2.0020802 -1.4519566 -0.4115020 -0.3999949 -0.3647312 -0.2114044 -0.2016234 0.1907156 0.2052570 0.3234747 0.3259808 0.3579695 0.3882976 0.3932787 0.4092383 0.4131110 0.4357537 0.4712487 0.4755771 0.5073052 0.5109599 0.5691129 0.5780356 0.8074362 0.8732752 0.9099217 0.9394670 0.9580424 1.0444582 1.0739935 1.1355296 1.1610613 1.1732652 1.1922823 1.1970030 1.2059577 1.2152526 1.2353964 1.2537668 1.2953736 1.3698035 1.4217779 1.4352727 1.4987388 1.5340929 1.5765366 1.6262561 1.6625425 1.6681996 1.7520318 1.7842111 1.8107362 1.8385071 1.9000370 1.9457674 1.9888659 1.9903011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.52000 1.00000 3776 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854943 -3.3853966 -3.3797203 -3.3796241 -3.3761825 -3.3761593 -2.0034127 -2.0033343 -2.0031823 -2.0031645 -2.0029137 -2.0029117 -2.0023896 -2.0023509 -2.0021248 -2.0020736 -1.4517911 -0.4099560 -0.4021833 -0.3643960 -0.2109655 -0.2011614 0.1881452 0.2074312 0.3218944 0.3240476 0.3590193 0.3885708 0.3933021 0.4110732 0.4114603 0.4410516 0.4734289 0.4745660 0.4959761 0.5054054 0.5681841 0.5742447 0.8070071 0.8719101 0.9270889 0.9600497 0.9629984 1.0442876 1.0509535 1.1280186 1.1670689 1.1742403 1.1947910 1.1952490 1.2099350 1.2156777 1.2243878 1.2499814 1.2981183 1.3729233 1.4467023 1.4482317 1.4982228 1.5343967 1.5861894 1.6424191 1.6517973 1.6654213 1.7479352 1.7933650 1.7994316 1.8239873 1.9114484 1.9343203 1.9746896 1.9858163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.42000 0.54000 1.00000 3777 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855612 -3.3854043 -3.3797148 -3.3795606 -3.3761886 -3.3761533 -2.0034343 -2.0033361 -2.0031823 -2.0031695 -2.0029237 -2.0029181 -2.0023921 -2.0023587 -2.0021303 -2.0020836 -1.4516909 -0.4082861 -0.4042252 -0.3642030 -0.2107386 -0.2008592 0.1866001 0.2089761 0.3206880 0.3228476 0.3596562 0.3884589 0.3933295 0.4104133 0.4120379 0.4487326 0.4680088 0.4774008 0.4891072 0.5012266 0.5676803 0.5719343 0.8066506 0.8710873 0.9424616 0.9637127 0.9816459 1.0276549 1.0409911 1.1235831 1.1702812 1.1794703 1.1919081 1.1970661 1.2122551 1.2141765 1.2152378 1.2484741 1.2997608 1.3744860 1.4601905 1.4711488 1.4936790 1.5237403 1.5976600 1.6253711 1.6634649 1.6717615 1.7537693 1.7920799 1.7992882 1.8026021 1.9230913 1.9329195 1.9612518 1.9751835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.44000 0.56000 1.00000 3778 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855836 -3.3854065 -3.3797127 -3.3795387 -3.3761903 -3.3761513 -2.0034117 -2.0033351 -2.0031865 -2.0031652 -2.0029215 -2.0028936 -2.0024008 -2.0023575 -2.0021323 -2.0020775 -1.4516573 -0.4069749 -0.4056578 -0.3641399 -0.2106689 -0.2007542 0.1860847 0.2095357 0.3202385 0.3224422 0.3598714 0.3883843 0.3933435 0.4100542 0.4123082 0.4553685 0.4618496 0.4786255 0.4871740 0.4995633 0.5675206 0.5711621 0.8065182 0.8708130 0.9507213 0.9614774 1.0015842 1.0071204 1.0391158 1.1221684 1.1722714 1.1825872 1.1900809 1.1977241 1.2096466 1.2134022 1.2150653 1.2480696 1.3003196 1.3749807 1.4662285 1.4861541 1.4902107 1.5129038 1.6085479 1.6127542 1.6698890 1.6713389 1.7662874 1.7850360 1.7896892 1.8013098 1.9293649 1.9350767 1.9546455 1.9687395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.16000 0.16000 0.16000 3779 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851357 -3.3837185 -3.3812857 -3.3798826 -3.3766020 -3.3757752 -2.0032378 -2.0032302 -2.0031999 -2.0031586 -2.0031380 -2.0030582 -2.0023239 -2.0022755 -2.0021654 -2.0021278 -1.4585594 -0.3924430 -0.3864339 -0.3699568 -0.2721163 -0.1888372 0.2283971 0.2794043 0.3118862 0.3149723 0.3228274 0.3667551 0.3792206 0.4543109 0.4591530 0.4812502 0.4815792 0.4874576 0.5605814 0.6076214 0.6367436 0.6901048 0.7692547 0.8297559 0.8818621 0.9152720 0.9261134 0.9776071 0.9917984 1.0133358 1.0849561 1.0880717 1.1229825 1.1420352 1.1866990 1.1893364 1.2051720 1.2436177 1.2802941 1.2869667 1.2996946 1.3302810 1.4270094 1.4703641 1.5127461 1.6242171 1.7036474 1.7121400 1.7340698 1.7697673 1.7913538 1.8202802 1.9141111 1.9245425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 911.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.18000 0.18000 0.16000 3780 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851689 -3.3834161 -3.3815929 -3.3798568 -3.3765709 -3.3758035 -2.0032471 -2.0032338 -2.0032021 -2.0031492 -2.0031334 -2.0030526 -2.0022998 -2.0022795 -2.0021632 -2.0021251 -1.4580322 -0.3923157 -0.3878334 -0.3727701 -0.2654250 -0.1908169 0.2302244 0.2782962 0.3035164 0.3154172 0.3243304 0.3697516 0.3781068 0.4520384 0.4579124 0.4779575 0.4783712 0.4816486 0.5615572 0.6030290 0.6303167 0.6841882 0.7812015 0.8259758 0.8862074 0.9088751 0.9202497 0.9742725 1.0087006 1.0163474 1.0870912 1.0881977 1.1337595 1.1590369 1.1892022 1.1920338 1.2100564 1.2556717 1.2784222 1.2847886 1.3108977 1.3332018 1.4270917 1.4608868 1.4967868 1.6343590 1.7062718 1.7341678 1.7527907 1.7904675 1.7931767 1.8217556 1.9025908 1.9040618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.20000 0.16000 3781 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852056 -3.3830962 -3.3819206 -3.3798300 -3.3765387 -3.3758339 -2.0032752 -2.0032607 -2.0032104 -2.0031730 -2.0031298 -2.0030591 -2.0023075 -2.0022917 -2.0021685 -2.0021262 -1.4574744 -0.3950763 -0.3858746 -0.3757225 -0.2588367 -0.1927150 0.2289965 0.2803900 0.2911033 0.3194321 0.3269209 0.3726089 0.3766263 0.4487900 0.4556057 0.4751542 0.4757337 0.4758848 0.5621853 0.5977827 0.6256337 0.6776957 0.7942932 0.8210004 0.8839349 0.9055967 0.9145478 0.9645070 1.0093005 1.0417297 1.0908172 1.0984303 1.1416001 1.1807127 1.1919614 1.1955079 1.2137423 1.2685320 1.2732084 1.2854776 1.3216793 1.3359033 1.4257043 1.4473312 1.4810466 1.6460871 1.7025601 1.7471526 1.7712362 1.7716735 1.8160776 1.8586477 1.8856191 1.8948312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.294 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.22000 0.16000 3782 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827627 -3.3822613 -3.3798015 -3.3765044 -3.3758651 -2.0032867 -2.0032673 -2.0032099 -2.0031714 -2.0031193 -2.0030520 -2.0023129 -2.0022998 -2.0021696 -2.0021236 -1.4568950 -0.3980172 -0.3832891 -0.3787627 -0.2524390 -0.1944609 0.2252528 0.2786943 0.2851671 0.3239061 0.3298206 0.3732422 0.3768315 0.4446896 0.4522551 0.4702136 0.4720392 0.4744874 0.5625280 0.5919569 0.6225377 0.6702565 0.8083757 0.8156617 0.8737327 0.9091670 0.9099551 0.9471920 1.0190276 1.0674922 1.0962975 1.1123990 1.1521200 1.1935616 1.1953113 1.2085776 1.2168242 1.2685523 1.2820447 1.2873626 1.3332324 1.3390037 1.4226656 1.4296202 1.4670368 1.6593087 1.6952486 1.7379159 1.7685513 1.7913340 1.8497865 1.8647385 1.8924277 1.9007660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.24000 0.16000 3783 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852804 -3.3826105 -3.3824194 -3.3797722 -3.3764692 -3.3758968 -2.0032944 -2.0032729 -2.0031903 -2.0031693 -2.0030992 -2.0030139 -2.0023061 -2.0022926 -2.0021609 -2.0021197 -1.4563032 -0.4006330 -0.3818405 -0.3806226 -0.2463188 -0.1959955 0.2201596 0.2665521 0.2914555 0.3287835 0.3329021 0.3708392 0.3795416 0.4400218 0.4480554 0.4646106 0.4691221 0.4739758 0.5626094 0.5856588 0.6206217 0.6613572 0.8109554 0.8232430 0.8626530 0.9042608 0.9158628 0.9289243 1.0340422 1.0923388 1.1040679 1.1248706 1.1672062 1.1975966 1.1991502 1.2199016 1.2277866 1.2654950 1.2908697 1.2960276 1.3425126 1.3449772 1.4095712 1.4181825 1.4543599 1.6739038 1.6795221 1.7311683 1.7696759 1.8102694 1.8495899 1.8878800 1.8966657 1.9378443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.16000 3784 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853188 -3.3829635 -3.3820759 -3.3797428 -3.3764339 -3.3759291 -2.0033100 -2.0032809 -2.0031972 -2.0031685 -2.0030866 -2.0030147 -2.0023185 -2.0022987 -2.0021616 -2.0021186 -1.4557087 -0.4028446 -0.3849069 -0.3780072 -0.2405601 -0.1972737 0.2146877 0.2548472 0.2982712 0.3339305 0.3360797 0.3678558 0.3823828 0.4350384 0.4433196 0.4590474 0.4664960 0.4739525 0.5623791 0.5790422 0.6192465 0.6505848 0.8077208 0.8385134 0.8535896 0.9001280 0.9068295 0.9275779 1.0516622 1.1086385 1.1204929 1.1344582 1.1848150 1.2008226 1.2028154 1.2223295 1.2402103 1.2656479 1.2972281 1.3102370 1.3464144 1.3558580 1.3899868 1.4130500 1.4421742 1.6583996 1.6895683 1.7325234 1.7685716 1.8278619 1.8360294 1.9062955 1.9262946 1.9706155 1.9994187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 836.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.28000 0.16000 3785 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853568 -3.3833139 -3.3817348 -3.3797137 -3.3763988 -3.3759608 -2.0033213 -2.0032907 -2.0031868 -2.0031725 -2.0030716 -2.0030130 -2.0023239 -2.0022902 -2.0021590 -2.0021130 -1.4551208 -0.4046356 -0.3879144 -0.3755183 -0.2352407 -0.1982664 0.2094752 0.2437134 0.3049499 0.3390461 0.3392934 0.3649462 0.3850217 0.4299760 0.4384012 0.4535451 0.4642673 0.4742428 0.5615865 0.5725021 0.6175669 0.6379330 0.8062359 0.8477238 0.8533715 0.8913881 0.8975487 0.9357760 1.0705754 1.1182070 1.1422498 1.1426209 1.1984121 1.2048617 1.2064781 1.2249781 1.2461090 1.2680120 1.3085786 1.3247067 1.3502250 1.3640426 1.3743430 1.4102414 1.4308409 1.6371149 1.7062173 1.7379609 1.7648940 1.8252483 1.8445441 1.9187920 1.9610456 1.9842928 1.9964938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.30000 0.16000 3786 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853944 -3.3836566 -3.3814026 -3.3796855 -3.3763647 -3.3759925 -2.0033375 -2.0033065 -2.0031935 -2.0031740 -2.0030213 -2.0029926 -2.0023227 -2.0022986 -2.0021479 -2.0020898 -1.4545486 -0.4060147 -0.3908180 -0.3732111 -0.2304290 -0.1989620 0.2049290 0.2332594 0.3110336 0.3424638 0.3432821 0.3631230 0.3873167 0.4249985 0.4336030 0.4481844 0.4625300 0.4747190 0.5590980 0.5672748 0.6142080 0.6242985 0.8060509 0.8458025 0.8655228 0.8792361 0.8988000 0.9447267 1.0894478 1.1277958 1.1492097 1.1623561 1.2026353 1.2078302 1.2098397 1.2287934 1.2504780 1.2716052 1.3223627 1.3386704 1.3505794 1.3662583 1.3671757 1.4151431 1.4229147 1.6179838 1.7240090 1.7454710 1.7582256 1.8176317 1.8613163 1.9259717 1.9661223 1.9923154 1.9944176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.16000 3787 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854301 -3.3839847 -3.3810840 -3.3796578 -3.3763315 -3.3760225 -2.0033508 -2.0033154 -2.0031871 -2.0031719 -2.0030080 -2.0029744 -2.0023302 -2.0023005 -2.0021460 -2.0020847 -1.4540011 -0.4070075 -0.3935758 -0.3711260 -0.2261828 -0.1993641 0.2013080 0.2235763 0.3161874 0.3449189 0.3455259 0.3642596 0.3891813 0.4202264 0.4291702 0.4430845 0.4613877 0.4753040 0.5535160 0.5648876 0.6043619 0.6144638 0.8064233 0.8475942 0.8712007 0.8721824 0.9075358 0.9538208 1.1069430 1.1373936 1.1556878 1.1784486 1.2000766 1.2079484 1.2114626 1.2341576 1.2476256 1.2815530 1.3366084 1.3462404 1.3485825 1.3643337 1.3684789 1.4239608 1.4292036 1.6018611 1.7427085 1.7485354 1.7543740 1.8131186 1.8765667 1.9168355 1.9447426 1.9857168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.34000 0.16000 3788 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854637 -3.3842943 -3.3807839 -3.3796318 -3.3763005 -3.3760508 -2.0033570 -2.0033243 -2.0031863 -2.0031692 -2.0029850 -2.0029665 -2.0023333 -2.0023024 -2.0021433 -2.0020782 -1.4534867 -0.4076515 -0.3961493 -0.3692893 -0.2225487 -0.1994851 0.1987535 0.2147387 0.3201524 0.3434677 0.3484018 0.3690166 0.3905767 0.4157589 0.4252511 0.4383696 0.4609117 0.4759369 0.5463181 0.5639641 0.5885570 0.6083098 0.8068459 0.8507749 0.8714501 0.8728636 0.9226830 0.9627115 1.1208862 1.1467759 1.1616493 1.1903817 1.1917186 1.2091058 1.2108616 1.2395775 1.2409745 1.2899858 1.3408224 1.3490130 1.3517290 1.3606639 1.3819837 1.4356916 1.4492160 1.5891079 1.7370525 1.7624584 1.7631252 1.8107879 1.8755953 1.9068194 1.9206812 1.9783019 1.9948867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.16000 3789 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854942 -3.3845818 -3.3805068 -3.3796088 -3.3762722 -3.3760769 -2.0033764 -2.0033479 -2.0031838 -2.0031699 -2.0029752 -2.0029497 -2.0023578 -2.0023136 -2.0021418 -2.0020729 -1.4530131 -0.4079963 -0.3985037 -0.3677134 -0.2195603 -0.1993416 0.1973049 0.2068094 0.3227487 0.3405616 0.3510216 0.3759246 0.3915425 0.4116737 0.4218857 0.4341738 0.4611674 0.4765716 0.5386659 0.5634488 0.5716021 0.6017748 0.8069212 0.8540739 0.8697388 0.8821622 0.9407044 0.9709951 1.1273679 1.1553854 1.1668428 1.1844290 1.1987199 1.2077977 1.2094198 1.2309888 1.2474901 1.2896249 1.3320391 1.3467000 1.3577024 1.3772722 1.4005218 1.4528954 1.4732758 1.5798537 1.7240610 1.7710886 1.7831534 1.8094232 1.8469147 1.8969247 1.9129441 1.9717269 1.9753458 1.9993510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.16000 3790 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855219 -3.3848395 -3.3802586 -3.3795873 -3.3762461 -3.3761004 -2.0033813 -2.0033538 -2.0031759 -2.0031676 -2.0029710 -2.0029314 -2.0023867 -2.0023530 -2.0021479 -2.0020972 -1.4525876 -0.4081005 -0.4006074 -0.3663979 -0.2172314 -0.1989572 0.1969034 0.1998398 0.3239164 0.3373918 0.3533301 0.3838593 0.3922358 0.4080207 0.4190291 0.4306859 0.4622084 0.4771808 0.5309211 0.5544601 0.5630793 0.5948445 0.8063216 0.8597228 0.8675696 0.8970633 0.9600138 0.9780811 1.1226191 1.1631479 1.1709754 1.1826887 1.2019096 1.2046907 1.2084272 1.2249377 1.2520075 1.2797977 1.3249691 1.3426390 1.3693223 1.3999651 1.4216414 1.4711488 1.5004727 1.5741394 1.7102876 1.7771521 1.7996156 1.8073487 1.8176243 1.8750045 1.9108610 1.9556053 1.9659296 1.9953864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.16000 3791 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855464 -3.3850661 -3.3800411 -3.3795687 -3.3762242 -3.3761213 -2.0034168 -2.0033600 -2.0031797 -2.0031742 -2.0029646 -2.0029283 -2.0023931 -2.0023556 -2.0021498 -2.0021008 -1.4522164 -0.4080283 -0.4024338 -0.3653329 -0.2155389 -0.1983740 0.1938742 0.1973902 0.3238067 0.3344360 0.3552858 0.3915923 0.3933902 0.4048717 0.4165913 0.4281867 0.4640419 0.4777351 0.5232456 0.5374877 0.5627812 0.5880873 0.8051088 0.8654540 0.8687385 0.9151508 0.9799625 0.9831189 1.1094991 1.1692668 1.1755079 1.1820536 1.1935044 1.2064400 1.2089182 1.2223431 1.2538737 1.2644307 1.3210825 1.3412984 1.3848859 1.4228360 1.4447248 1.4881658 1.5299790 1.5718381 1.6962960 1.7724562 1.7805017 1.8017469 1.8320086 1.8555215 1.8949172 1.9418705 1.9627561 1.9955964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.16000 3792 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855672 -3.3852562 -3.3798590 -3.3795529 -3.3762053 -3.3761386 -2.0034204 -2.0033651 -2.0031856 -2.0031728 -2.0029555 -2.0029289 -2.0023962 -2.0023794 -2.0021514 -2.0020998 -1.4519050 -0.4078478 -0.4039596 -0.3645011 -0.2144105 -0.1976689 0.1889476 0.1985164 0.3228532 0.3317817 0.3568701 0.3929481 0.4004344 0.4022474 0.4145901 0.4273638 0.4666475 0.4782163 0.5157875 0.5209053 0.5625424 0.5820596 0.8036329 0.8635951 0.8807079 0.9350760 0.9851016 1.0001385 1.0935205 1.1707610 1.1768801 1.1810072 1.1853218 1.2062758 1.2121030 1.2217338 1.2477443 1.2538377 1.3200668 1.3412150 1.4032290 1.4432506 1.4695431 1.5027509 1.5609204 1.5725295 1.6830233 1.7368704 1.7807907 1.7915159 1.8389795 1.8528841 1.8740328 1.9376006 1.9609831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.16000 3793 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855835 -3.3854066 -3.3797134 -3.3795398 -3.3761902 -3.3761521 -2.0034090 -2.0033687 -2.0031846 -2.0031704 -2.0029348 -2.0029170 -2.0024182 -2.0023716 -2.0021544 -2.0020882 -1.4516580 -0.4076242 -0.4051658 -0.3638826 -0.2137289 -0.1969507 0.1850885 0.1999585 0.3216392 0.3293812 0.3580825 0.3934193 0.4001856 0.4060512 0.4133306 0.4297262 0.4699424 0.4786077 0.5048943 0.5087011 0.5623584 0.5771533 0.8022306 0.8620901 0.8948299 0.9553264 0.9835223 1.0200972 1.0773428 1.1609884 1.1716129 1.1838780 1.1849827 1.2079091 1.2145372 1.2209741 1.2331265 1.2531045 1.3207063 1.3414910 1.4228249 1.4592888 1.4958211 1.5150512 1.5746577 1.5921005 1.6717415 1.7017566 1.7762461 1.7795827 1.8261389 1.8388164 1.8866512 1.9422166 1.9598873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.16000 3794 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855948 -3.3855155 -3.3796082 -3.3795319 -3.3761789 -3.3761624 -2.0034301 -2.0033834 -2.0031752 -2.0031669 -2.0029035 -2.0028771 -2.0024273 -2.0023810 -2.0021541 -2.0020718 -1.4514790 -0.4074166 -0.4060378 -0.3634577 -0.2133616 -0.1963358 0.1823172 0.2013542 0.3206292 0.3273059 0.3589296 0.3938174 0.3987040 0.4077780 0.4131353 0.4365641 0.4736857 0.4788934 0.4896653 0.5022219 0.5622282 0.5735771 0.8011188 0.8609864 0.9102159 0.9679973 0.9849951 1.0389208 1.0614492 1.1463150 1.1665182 1.1868637 1.1870019 1.2067663 1.2162007 1.2174171 1.2260623 1.2524612 1.3218440 1.3418762 1.4416128 1.4693520 1.5227083 1.5256338 1.5755720 1.6214205 1.6643232 1.6684867 1.7619287 1.7748569 1.8120657 1.8178297 1.9122085 1.9522396 1.9598146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 791.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.16000 3795 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856020 -3.3855817 -3.3795435 -3.3795262 -3.3761722 -3.3761685 -2.0034229 -2.0033863 -2.0031867 -2.0031658 -2.0028811 -2.0028758 -2.0024226 -2.0023653 -2.0021470 -2.0020687 -1.4513705 -0.4072715 -0.4065653 -0.3632099 -0.2131926 -0.1959247 0.1806484 0.2023614 0.3200423 0.3258159 0.3594289 0.3941044 0.3978163 0.4076163 0.4132073 0.4463846 0.4756942 0.4773043 0.4790697 0.4969630 0.5621448 0.5714196 0.8004148 0.8603167 0.9255405 0.9608518 1.0015682 1.0455645 1.0543727 1.1327979 1.1632790 1.1886619 1.1900634 1.2007647 1.2158346 1.2171937 1.2250197 1.2520726 1.3227476 1.3421651 1.4572409 1.4724651 1.5343633 1.5482508 1.5736845 1.6361642 1.6482425 1.6614892 1.7501526 1.7708285 1.7894058 1.8135435 1.9345086 1.9623185 1.9629343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.16000 3796 MATRIX SIZE 680 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856050 -3.3856041 -3.3795243 -3.3795216 -3.3761701 -3.3761697 -2.0034112 -2.0033706 -2.0031919 -2.0031547 -2.0028811 -2.0028718 -2.0024270 -2.0023631 -2.0021252 -2.0020728 -1.4513342 -0.4072198 -0.4067418 -0.3631284 -0.2131450 -0.1957805 0.1800913 0.2027276 0.3198667 0.3252596 0.3595923 0.3942105 0.3975184 0.4074348 0.4131994 0.4538716 0.4669563 0.4791011 0.4791317 0.4946239 0.5621185 0.5707025 0.8001761 0.8600941 0.9350985 0.9530895 1.0136547 1.0347313 1.0610938 1.1266741 1.1622579 1.1892657 1.1922836 1.1966360 1.2159906 1.2175112 1.2248465 1.2520466 1.3230858 1.3422664 1.4660560 1.4701448 1.5382378 1.5619210 1.5718911 1.6228518 1.6566803 1.6611764 1.7454892 1.7693946 1.7797041 1.8122817 1.9431110 1.9671824 1.9680322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.16000 3797 MATRIX SIZE 681 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849939 -3.3849939 -3.3799915 -3.3799915 -3.3767346 -3.3756534 -2.0031836 -2.0031600 -2.0031600 -2.0031245 -2.0031245 -2.0031089 -2.0022874 -2.0021953 -2.0021605 -2.0020652 -1.4607976 -0.4032825 -0.3577388 -0.3577388 -0.3119967 -0.1786009 0.1986829 0.2968159 0.3109285 0.3109285 0.3516451 0.3785929 0.3785929 0.4551544 0.4573531 0.4968549 0.5181639 0.5181639 0.5407619 0.6215997 0.7013201 0.7243671 0.7243671 0.7958308 0.8562397 0.8801341 0.9131588 0.9606646 0.9606646 0.9782870 1.1152262 1.1291524 1.1291524 1.1679170 1.1907484 1.1907484 1.1941089 1.2013195 1.2401509 1.2401509 1.2924734 1.4152321 1.4152321 1.4577773 1.5527032 1.5629295 1.5800868 1.5930509 1.5930509 1.6559230 1.8508671 1.9449523 1.9831977 1.9831977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.18000 0.16000 0.18000 3798 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3835704 -3.3814364 -3.3798753 -3.3765862 -3.3757896 -2.0032430 -2.0032333 -2.0032009 -2.0031522 -2.0031366 -2.0030552 -2.0023258 -2.0022780 -2.0021664 -2.0021261 -1.4582950 -0.3923111 -0.3877700 -0.3709846 -0.2683373 -0.1900953 0.2301183 0.2782102 0.3095536 0.3136829 0.3232175 0.3683630 0.3783273 0.4531268 0.4588213 0.4793155 0.4799010 0.4846580 0.5615258 0.6044994 0.6348185 0.6854290 0.7736540 0.8285106 0.8824866 0.9127976 0.9256727 0.9754899 1.0038780 1.0149410 1.0806556 1.0887653 1.1308283 1.1508886 1.1825602 1.1945164 1.2085390 1.2494664 1.2794591 1.2853920 1.3047586 1.3327062 1.4275273 1.4637861 1.5068162 1.6283157 1.7031462 1.7186571 1.7457503 1.7840618 1.8030886 1.8117082 1.9030784 1.9162294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.18000 0.18000 3799 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851815 -3.3832586 -3.3817540 -3.3798490 -3.3765543 -3.3758190 -2.0032566 -2.0032488 -2.0032060 -2.0031589 -2.0031326 -2.0030564 -2.0023034 -2.0022849 -2.0021661 -2.0021237 -1.4577524 -0.3940065 -0.3870899 -0.3738629 -0.2617595 -0.1919930 0.2303982 0.2787417 0.2975262 0.3173904 0.3253917 0.3713124 0.3770221 0.4503735 0.4569454 0.4763542 0.4766748 0.4791730 0.5622845 0.5995914 0.6292428 0.6792046 0.7859383 0.8242013 0.8852583 0.9054819 0.9204203 0.9709616 1.0095347 1.0308971 1.0831084 1.0945934 1.1395074 1.1688313 1.1877473 1.1967936 1.2131226 1.2616529 1.2758894 1.2848153 1.3153033 1.3358196 1.4273488 1.4521464 1.4904998 1.6389595 1.7012295 1.7406339 1.7637870 1.7844834 1.8034558 1.8413442 1.8898510 1.9012596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 855.118 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.22000 0.20000 0.18000 3800 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852180 -3.3829311 -3.3820890 -3.3798213 -3.3765211 -3.3758497 -2.0032804 -2.0032619 -2.0032080 -2.0031709 -2.0031242 -2.0030515 -2.0023094 -2.0022959 -2.0021681 -2.0021247 -1.4571838 -0.3969557 -0.3846993 -0.3768541 -0.2553272 -0.1937771 0.2277622 0.2821247 0.2853799 0.3215839 0.3281216 0.3732978 0.3761653 0.4466833 0.4539730 0.4728043 0.4734962 0.4754213 0.5627180 0.5941422 0.6252056 0.6722769 0.7987588 0.8195384 0.8794982 0.9051887 0.9156461 0.9576741 1.0145660 1.0559941 1.0889746 1.1065976 1.1479384 1.1815932 1.1990373 1.2008791 1.2169379 1.2701361 1.2753832 1.2859042 1.3260430 1.3389909 1.4257257 1.4362906 1.4753239 1.6511250 1.6977711 1.7437705 1.7696897 1.7841125 1.8306704 1.8713292 1.8816058 1.8959300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.22000 0.18000 3801 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852560 -3.3825924 -3.3824347 -3.3797924 -3.3764864 -3.3758816 -2.0032916 -2.0032709 -2.0032063 -2.0031699 -2.0031125 -2.0030346 -2.0023115 -2.0023007 -2.0021667 -2.0021218 -1.4565982 -0.3997383 -0.3820591 -0.3798999 -0.2491251 -0.1953844 0.2232049 0.2727888 0.2881689 0.3262036 0.3311011 0.3717457 0.3783188 0.4422778 0.4500440 0.4675754 0.4704677 0.4742953 0.5628594 0.5881842 0.6225033 0.6641746 0.8082687 0.8192462 0.8688405 0.9073233 0.9145757 0.9392321 1.0268155 1.0810205 1.0963512 1.1204742 1.1597848 1.1873580 1.2019544 1.2168998 1.2227793 1.2666388 1.2880282 1.2887203 1.3368125 1.3429482 1.4172363 1.4226115 1.4618960 1.6645882 1.6891418 1.7334953 1.7698094 1.8012289 1.8563475 1.8667553 1.8966539 1.9189597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.24000 0.18000 3802 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852941 -3.3827864 -3.3822482 -3.3797630 -3.3764510 -3.3759135 -2.0033011 -2.0032783 -2.0031932 -2.0031681 -2.0030934 -2.0030146 -2.0023119 -2.0022959 -2.0021614 -2.0021188 -1.4560051 -0.4021524 -0.3829928 -0.3793752 -0.2432357 -0.1967652 0.2178414 0.2609183 0.2948048 0.3311433 0.3342496 0.3689962 0.3811843 0.4374393 0.4454448 0.4621636 0.4676877 0.4739874 0.5626992 0.5818249 0.6206723 0.6544194 0.8076406 0.8309426 0.8587563 0.9044230 0.9153875 0.9258185 1.0429072 1.1003653 1.1099084 1.1320820 1.1757348 1.1919574 1.2047038 1.2216802 1.2361165 1.2655722 1.2923772 1.3024117 1.3448710 1.3498665 1.3974891 1.4184401 1.4496316 1.6707292 1.6806778 1.7303425 1.7694376 1.8176111 1.8439786 1.8976851 1.9113917 1.9530585 1.9970264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.18000 3803 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853327 -3.3831389 -3.3819056 -3.3797337 -3.3764157 -3.3759459 -2.0033188 -2.0032916 -2.0031997 -2.0031710 -2.0030817 -2.0030204 -2.0023214 -2.0023025 -2.0021622 -2.0021162 -1.4554138 -0.4041547 -0.3860231 -0.3768095 -0.2377360 -0.1978853 0.2124546 0.2495287 0.3016171 0.3361039 0.3375847 0.3660403 0.3839429 0.4324140 0.4405272 0.4567272 0.4652519 0.4741079 0.5620701 0.5753355 0.6189896 0.6427897 0.8062992 0.8452774 0.8509982 0.9002565 0.9015825 0.9319700 1.0609138 1.1104039 1.1320604 1.1410866 1.1906845 1.1980106 1.2070347 1.2240413 1.2431073 1.2676179 1.3005810 1.3162206 1.3497471 1.3586594 1.3803270 1.4146488 1.4383501 1.6506677 1.6955860 1.7337546 1.7667216 1.8296631 1.8359745 1.9145308 1.9438318 1.9782904 1.9927281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.28000 0.18000 3804 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853703 -3.3834860 -3.3815679 -3.3797051 -3.3763812 -3.3759773 -2.0033284 -2.0033094 -2.0031928 -2.0031729 -2.0030580 -2.0030117 -2.0023258 -2.0022967 -2.0021577 -2.0021054 -1.4548338 -0.4057401 -0.3889768 -0.3743961 -0.2326954 -0.1987270 0.2075459 0.2387593 0.3080477 0.3401286 0.3414907 0.3635852 0.3864185 0.4274035 0.4356243 0.4513462 0.4632654 0.4744824 0.5602968 0.5695367 0.6163903 0.6297121 0.8063902 0.8465262 0.8586207 0.8863770 0.9006910 0.9409317 1.0796704 1.1199410 1.1480998 1.1536095 1.1969555 1.2060853 1.2087770 1.2265314 1.2487143 1.2696398 1.3124979 1.3296141 1.3515488 1.3645281 1.3706627 1.4151163 1.4295244 1.6305540 1.7117324 1.7406509 1.7616388 1.8231191 1.8495046 1.9254513 1.9706481 1.9832491 1.9901391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.18000 3805 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838222 -3.3812418 -3.3796772 -3.3763472 -3.3760082 -2.0033470 -2.0033213 -2.0031882 -2.0031733 -2.0030157 -2.0029839 -2.0023359 -2.0023063 -2.0021490 -2.0020883 -1.4542741 -0.4069250 -0.3918074 -0.3721869 -0.2281737 -0.1992880 0.2034330 0.2287121 0.3137049 0.3431818 0.3446324 0.3630770 0.3884913 0.4225476 0.4310037 0.4461381 0.4618252 0.4750101 0.5558630 0.5660518 0.6097029 0.6181256 0.8072662 0.8459499 0.8674668 0.8771280 0.9049397 0.9503170 1.0977680 1.1297791 1.1549916 1.1712579 1.1993535 1.2049587 1.2116137 1.2302080 1.2518250 1.2754472 1.3252322 1.3391669 1.3503370 1.3659307 1.3695631 1.4240171 1.4269322 1.6128533 1.7277072 1.7497404 1.7545846 1.8175354 1.8652966 1.9223986 1.9583177 1.9842728 1.9974168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.794 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.18000 3806 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3841417 -3.3809317 -3.3796503 -3.3763152 -3.3760374 -2.0033534 -2.0033286 -2.0031863 -2.0031710 -2.0029965 -2.0029650 -2.0023402 -2.0023069 -2.0021443 -2.0020823 -1.4537432 -0.4077402 -0.3944747 -0.3702163 -0.2242230 -0.1995760 0.2003081 0.2194714 0.3182899 0.3440478 0.3467160 0.3661161 0.3900983 0.4179555 0.4268665 0.4412355 0.4610183 0.4756152 0.5491865 0.5645662 0.5956228 0.6115525 0.8081080 0.8482341 0.8693827 0.8750988 0.9161860 0.9596760 1.1136533 1.1395103 1.1611656 1.1849248 1.1937485 1.2051287 1.2120967 1.2338578 1.2480892 1.2857601 1.3380225 1.3403205 1.3505208 1.3640337 1.3768256 1.4340795 1.4406539 1.5983202 1.7360374 1.7521239 1.7612758 1.8141117 1.8765856 1.9055275 1.9361139 1.9765630 1.9960326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 822.044 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.34000 0.18000 3807 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854738 -3.3844403 -3.3806427 -3.3796254 -3.3762854 -3.3760647 -2.0033597 -2.0033372 -2.0031852 -2.0031692 -2.0029800 -2.0029584 -2.0023435 -2.0023086 -2.0021426 -2.0020759 -1.4532493 -0.4082286 -0.3969423 -0.3685038 -0.2208877 -0.1996007 0.1982568 0.2111063 0.3215717 0.3419227 0.3493141 0.3720329 0.3912385 0.4137155 0.4233026 0.4367806 0.4609129 0.4762463 0.5417222 0.5635748 0.5795168 0.6053292 0.8085652 0.8508745 0.8705577 0.8788329 0.9319954 0.9686715 1.1243423 1.1486697 1.1665361 1.1846296 1.1952691 1.2064427 1.2107486 1.2324217 1.2466689 1.2903437 1.3331912 1.3474924 1.3584313 1.3631909 1.3932753 1.4483630 1.4624490 1.5874006 1.7277776 1.7612973 1.7768225 1.8119837 1.8601757 1.9047348 1.9127751 1.9685083 1.9839065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.18000 3808 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855030 -3.3847143 -3.3803798 -3.3796027 -3.3762586 -3.3760895 -2.0033854 -2.0033434 -2.0031827 -2.0031696 -2.0029744 -2.0029418 -2.0023748 -2.0023283 -2.0021468 -2.0020942 -1.4527999 -0.4084433 -0.3991779 -0.3670550 -0.2182026 -0.1993713 0.1972652 0.2036750 0.3234142 0.3390004 0.3517203 0.3794062 0.3920072 0.4098920 0.4202960 0.4329289 0.4615665 0.4768647 0.5340334 0.5598252 0.5659686 0.5985000 0.8084066 0.8545786 0.8696124 0.8907246 0.9497159 0.9769254 1.1251347 1.1567719 1.1706696 1.1809569 1.2020236 1.2042159 1.2091945 1.2263339 1.2492396 1.2852799 1.3257854 1.3496659 1.3611523 1.3841878 1.4134003 1.4649703 1.4880107 1.5802117 1.7153453 1.7694797 1.7949844 1.8098544 1.8289189 1.8900740 1.9084798 1.9583110 1.9711643 1.9988389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.18000 3809 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855291 -3.3849567 -3.3801460 -3.3795830 -3.3762344 -3.3761116 -2.0033982 -2.0033575 -2.0031750 -2.0031706 -2.0029676 -2.0029300 -2.0023900 -2.0023540 -2.0021492 -2.0021013 -1.4524016 -0.4084442 -0.4011543 -0.3658640 -0.2161774 -0.1989051 0.1970469 0.1974048 0.3238581 0.3361224 0.3538098 0.3873710 0.3926255 0.4065701 0.4177601 0.4299286 0.4630095 0.4774388 0.5263409 0.5448364 0.5638031 0.5915336 0.8075315 0.8613084 0.8678309 0.9074480 0.9675520 0.9843488 1.1154073 1.1639231 1.1746586 1.1816698 1.1976320 1.2068306 1.2078848 1.2218469 1.2508973 1.2724989 1.3218187 1.3476355 1.3735802 1.4073952 1.4356888 1.4810459 1.5163834 1.5768424 1.7020484 1.7731953 1.7895651 1.8075422 1.8206822 1.8694666 1.8998112 1.9486328 1.9606851 1.9965646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.40000 0.18000 3810 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855517 -3.3851653 -3.3799456 -3.3795664 -3.3762138 -3.3761309 -2.0034179 -2.0033701 -2.0031786 -2.0031733 -2.0029605 -2.0029268 -2.0023948 -2.0023690 -2.0021528 -2.0021004 -1.4520604 -0.4082948 -0.4028492 -0.3649166 -0.2147751 -0.1982532 0.1917782 0.1979567 0.3232320 0.3335119 0.3555432 0.3925554 0.3958353 0.4038881 0.4156298 0.4282186 0.4652287 0.4779445 0.5187605 0.5285683 0.5632924 0.5850223 0.8061825 0.8660063 0.8713177 0.9266963 0.9804970 0.9943793 1.1009905 1.1693862 1.1769081 1.1810692 1.1894370 1.2064593 1.2104570 1.2202480 1.2509558 1.2563573 1.3208617 1.3464592 1.3901106 1.4296456 1.4594653 1.4952443 1.5466849 1.5767756 1.6888467 1.7514315 1.7803301 1.7980718 1.8395567 1.8532287 1.8822138 1.9405966 1.9564010 1.9989455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1314.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.42000 0.18000 3811 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855709 -3.3853360 -3.3797823 -3.3795520 -3.3761968 -3.3761469 -2.0034328 -2.0033750 -2.0031867 -2.0031774 -2.0029467 -2.0029249 -2.0024043 -2.0023931 -2.0021534 -2.0020967 -1.4517813 -0.4080566 -0.4042471 -0.3641935 -0.2138987 -0.1975116 0.1873973 0.1991451 0.3221026 0.3311207 0.3569099 0.3931647 0.4003554 0.4037933 0.4140157 0.4288068 0.4681781 0.4783577 0.5109993 0.5130976 0.5629833 0.5794594 0.8047280 0.8644327 0.8839286 0.9468636 0.9830827 1.0112413 1.0860540 1.1657396 1.1751796 1.1801859 1.1862313 1.2065495 1.2130095 1.2197607 1.2404967 1.2501876 1.3215392 1.3460649 1.4087075 1.4485696 1.4843402 1.5075508 1.5772478 1.5794756 1.6768349 1.7174409 1.7784082 1.7862152 1.8328965 1.8490522 1.8774177 1.9400678 1.9548118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1098.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.44000 0.18000 3812 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855848 -3.3854656 -3.3796566 -3.3795407 -3.3761835 -3.3761587 -2.0034322 -2.0033774 -2.0031813 -2.0031740 -2.0029115 -2.0028913 -2.0024228 -2.0023821 -2.0021547 -2.0020753 -1.4515684 -0.4077808 -0.4053423 -0.3636738 -0.2134109 -0.1968056 0.1840909 0.2004776 0.3210144 0.3289394 0.3579155 0.3935925 0.3992385 0.4069273 0.4132717 0.4332733 0.4717248 0.4786306 0.4970520 0.5049408 0.5627790 0.5751534 0.8034626 0.8631922 0.8983449 0.9634798 0.9829880 1.0293537 1.0718296 1.1526626 1.1701837 1.1833653 1.1875841 1.2069234 1.2150208 1.2186406 1.2286755 1.2494752 1.3228685 1.3460196 1.4277164 1.4618604 1.5098774 1.5190293 1.5809609 1.6084481 1.6673508 1.6841147 1.7682262 1.7791082 1.8216084 1.8249338 1.8999608 1.9467542 1.9550572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.18000 3813 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855940 -3.3855535 -3.3795704 -3.3795333 -3.3761749 -3.3761664 -2.0034140 -2.0033910 -2.0031781 -2.0031740 -2.0028978 -2.0028794 -2.0024166 -2.0023638 -2.0021612 -2.0020677 -1.4514247 -0.4074997 -0.4061439 -0.3633392 -0.2131746 -0.1962583 0.1818774 0.2016121 0.3202808 0.3271530 0.3585704 0.3939361 0.3981585 0.4075520 0.4132273 0.4416111 0.4755071 0.4783116 0.4832252 0.4989219 0.5626491 0.5722452 0.8025498 0.8623418 0.9135364 0.9620507 0.9957361 1.0447701 1.0586004 1.1385061 1.1658859 1.1869779 1.1893918 1.2029619 1.2160669 1.2170094 1.2246260 1.2488477 1.3240276 1.3461486 1.4449780 1.4679015 1.5296033 1.5348117 1.5815365 1.6348401 1.6526935 1.6631591 1.7556334 1.7753550 1.7996166 1.8146696 1.9232850 1.9540201 1.9606515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.18000 3814 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855985 -3.3855977 -3.3795295 -3.3795276 -3.3761706 -3.3761700 -2.0033971 -2.0033918 -2.0031868 -2.0031715 -2.0028809 -2.0028723 -2.0024138 -2.0023617 -2.0021564 -2.0020619 -1.4513524 -0.4072337 -0.4066618 -0.3631755 -0.2130843 -0.1959609 0.1807667 0.2022621 0.3199598 0.3261031 0.3588924 0.3941348 0.3975954 0.4073801 0.4132376 0.4512463 0.4698060 0.4785859 0.4795314 0.4947865 0.5625813 0.5707875 0.8020761 0.8619107 0.9270767 0.9521124 1.0121953 1.0419241 1.0589608 1.1284003 1.1639003 1.1890718 1.1914122 1.1970090 1.2159248 1.2176312 1.2239295 1.2486511 1.3247053 1.3462414 1.4583936 1.4666462 1.5369717 1.5532244 1.5824116 1.6271144 1.6547154 1.6611392 1.7481701 1.7728693 1.7819313 1.8114783 1.9369598 1.9626259 1.9687823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.18000 3815 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849905 -3.3849899 -3.3799973 -3.3799965 -3.3767336 -3.3756557 -2.0032147 -2.0031850 -2.0031638 -2.0031610 -2.0031584 -2.0031224 -2.0022935 -2.0022039 -2.0021962 -2.0020990 -1.4607781 -0.4035639 -0.3583434 -0.3577106 -0.3106514 -0.1792124 0.1995801 0.2965340 0.3105575 0.3107634 0.3518091 0.3782843 0.3786336 0.4555194 0.4571782 0.4967088 0.5177098 0.5178019 0.5414745 0.6219501 0.6967831 0.7234468 0.7236208 0.7985812 0.8571698 0.8813056 0.9150686 0.9605727 0.9628180 0.9786693 1.1099894 1.1279866 1.1296252 1.1657254 1.1850154 1.1899447 1.1948476 1.2042235 1.2421285 1.2431213 1.2943137 1.4130663 1.4151356 1.4570618 1.5578750 1.5625372 1.5811228 1.5943259 1.5960182 1.6580266 1.8438895 1.9423965 1.9757327 1.9842946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.16000 0.20000 3816 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851477 -3.3834186 -3.3815912 -3.3798789 -3.3765689 -3.3758057 -2.0032520 -2.0032490 -2.0032050 -2.0031589 -2.0031382 -2.0030589 -2.0022999 -2.0022826 -2.0021653 -2.0021244 -1.4580140 -0.3937487 -0.3880742 -0.3714008 -0.2644328 -0.1914606 0.2312747 0.2777254 0.3038487 0.3155413 0.3238864 0.3701826 0.3770246 0.4514107 0.4582882 0.4772188 0.4780355 0.4822083 0.5629579 0.5997357 0.6348659 0.6802385 0.7774073 0.8283394 0.8819974 0.9070759 0.9288660 0.9737709 1.0085350 1.0254390 1.0738387 1.0924349 1.1392936 1.1565861 1.1813557 1.1989168 1.2131428 1.2555323 1.2775101 1.2846137 1.3087672 1.3363274 1.4247441 1.4576669 1.5025446 1.6326122 1.6983534 1.7291647 1.7578313 1.7921911 1.8025364 1.8221916 1.8897883 1.9130919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.18000 0.20000 3817 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851833 -3.3830982 -3.3819179 -3.3798514 -3.3765360 -3.3758357 -2.0032620 -2.0032554 -2.0032062 -2.0031554 -2.0031310 -2.0030529 -2.0023060 -2.0022909 -2.0021667 -2.0021225 -1.4574605 -0.3965419 -0.3860473 -0.3743076 -0.2580078 -0.1932654 0.2299466 0.2797985 0.2918660 0.3193962 0.3263725 0.3727178 0.3759239 0.4481763 0.4557184 0.4741023 0.4748219 0.4776840 0.5634475 0.5948455 0.6296713 0.6737293 0.7892172 0.8243202 0.8827556 0.9012249 0.9241919 0.9664727 1.0107786 1.0472628 1.0775646 1.1026750 1.1469882 1.1676161 1.1939830 1.2015835 1.2180998 1.2668728 1.2740238 1.2850333 1.3189304 1.3399042 1.4248703 1.4434604 1.4861019 1.6433450 1.6970371 1.7456929 1.7699979 1.7850073 1.8150998 1.8570094 1.8783272 1.9031215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.20000 0.20000 3818 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852201 -3.3827642 -3.3822592 -3.3798231 -3.3765022 -3.3758670 -2.0032854 -2.0032658 -2.0032061 -2.0031687 -2.0031182 -2.0030404 -2.0023099 -2.0022986 -2.0021668 -2.0021227 -1.4568855 -0.3994566 -0.3834655 -0.3773009 -0.2517665 -0.1949295 0.2261631 0.2785981 0.2856984 0.3236927 0.3292509 0.3722482 0.3773151 0.4441073 0.4521024 0.4700099 0.4717068 0.4751886 0.5636105 0.5895172 0.6257959 0.6663372 0.7995005 0.8223296 0.8747053 0.9039113 0.9203082 0.9506026 1.0192608 1.0714437 1.0847178 1.1170897 1.1555960 1.1744994 1.2033731 1.2105834 1.2240393 1.2673062 1.2818575 1.2864000 1.3289134 1.3441312 1.4237882 1.4256452 1.4711468 1.6552449 1.6938901 1.7405973 1.7696943 1.7964332 1.8421954 1.8656101 1.8890723 1.9074381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.22000 0.20000 3819 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852586 -3.3826084 -3.3824218 -3.3797939 -3.3764671 -3.3758989 -2.0032931 -2.0032754 -2.0031910 -2.0031675 -2.0031005 -2.0030220 -2.0023064 -2.0022964 -2.0021636 -2.0021190 -1.4562985 -0.4020603 -0.3809602 -0.3801707 -0.2457897 -0.1963985 0.2210851 0.2670655 0.2915557 0.3283154 0.3323871 0.3698306 0.3801565 0.4394726 0.4476975 0.4650644 0.4688002 0.4743029 0.5634488 0.5837111 0.6230505 0.6575501 0.8039765 0.8276699 0.8644777 0.9072234 0.9190483 0.9327804 1.0331652 1.0897072 1.0992112 1.1313034 1.1676918 1.1799727 1.2060361 1.2194414 1.2348226 1.2653211 1.2890441 1.2947746 1.3383144 1.3497648 1.4062667 1.4215679 1.4577441 1.6673106 1.6849168 1.7316085 1.7709795 1.8101633 1.8498446 1.8784723 1.9057818 1.9340338 1.9956449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.20000 3820 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852971 -3.3829617 -3.3820781 -3.3797650 -3.3764318 -3.3759313 -2.0033151 -2.0033003 -2.0031997 -2.0031712 -2.0030894 -2.0030239 -2.0023240 -2.0023077 -2.0021653 -2.0021187 -1.4557087 -0.4042673 -0.3834252 -0.3781124 -0.2401537 -0.1976335 0.2156550 0.2555503 0.2983146 0.3330055 0.3358092 0.3669949 0.3830063 0.4345401 0.4428384 0.4598680 0.4661902 0.4741276 0.5628558 0.5775732 0.6209260 0.6469948 0.8042928 0.8392753 0.8555245 0.9064429 0.9101060 0.9294319 1.0498761 1.0993985 1.1220808 1.1422330 1.1806516 1.1877891 1.2079014 1.2227372 1.2425738 1.2670981 1.2944599 1.3074476 1.3456581 1.3570383 1.3884081 1.4187501 1.4456927 1.6635512 1.6846263 1.7312911 1.7699471 1.8219435 1.8411162 1.9033708 1.9295059 1.9612770 1.9904470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.26000 0.20000 3821 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853351 -3.3833116 -3.3817373 -3.3797357 -3.3763967 -3.3759632 -2.0033223 -2.0033081 -2.0031943 -2.0031709 -2.0030727 -2.0030177 -2.0023294 -2.0023075 -2.0021631 -2.0021141 -1.4551255 -0.4060558 -0.3864004 -0.3756188 -0.2349270 -0.1986116 0.2104849 0.2445513 0.3049690 0.3371860 0.3397101 0.3642908 0.3856310 0.4295400 0.4378743 0.4546047 0.4639945 0.4743319 0.5613946 0.5716787 0.6185716 0.6347617 0.8049900 0.8489082 0.8521307 0.8949220 0.9052315 0.9375330 1.0679513 1.1091381 1.1438786 1.1507803 1.1867278 1.2012575 1.2091402 1.2242104 1.2469511 1.2694572 1.3042882 1.3197051 1.3492510 1.3652262 1.3764055 1.4175975 1.4360467 1.6442692 1.6977518 1.7369897 1.7665947 1.8254836 1.8424715 1.9191898 1.9585168 1.9777570 1.9867603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.20000 3822 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853727 -3.3836550 -3.3814047 -3.3797074 -3.3763629 -3.3759947 -2.0033453 -2.0033240 -2.0031957 -2.0031774 -2.0030422 -2.0030001 -2.0023412 -2.0023076 -2.0021551 -2.0021010 -1.4545579 -0.4074312 -0.3892874 -0.3733028 -0.2301701 -0.1993263 0.2059604 0.2342099 0.3110384 0.3405389 0.3434957 0.3626993 0.3878899 0.4246434 0.4330900 0.4493974 0.4623040 0.4747516 0.5578211 0.5673963 0.6140639 0.6223578 0.8067212 0.8457792 0.8624896 0.8836600 0.9064391 0.9471478 1.0861400 1.1193578 1.1567653 1.1638895 1.1908457 1.2045167 1.2113709 1.2264498 1.2536487 1.2705488 1.3154267 1.3298289 1.3483298 1.3702534 1.3739654 1.4219788 1.4313812 1.6253823 1.7109913 1.7456671 1.7615383 1.8210280 1.8549075 1.9222262 1.9665726 1.9801172 1.9900381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.20000 3823 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839824 -3.3810857 -3.3796795 -3.3763294 -3.3760247 -2.0033480 -2.0033188 -2.0031846 -2.0031745 -2.0030014 -2.0029633 -2.0023400 -2.0023028 -2.0021441 -2.0020851 -1.4540149 -0.4084154 -0.3920395 -0.3712108 -0.2259356 -0.1997814 0.2023259 0.2246262 0.3161814 0.3428563 0.3457578 0.3639245 0.3896954 0.4199771 0.4287211 0.4444139 0.4612161 0.4752989 0.5517574 0.5652029 0.6025476 0.6146792 0.8085712 0.8462451 0.8665458 0.8793371 0.9129851 0.9571553 1.1031071 1.1299773 1.1631326 1.1790082 1.1933851 1.1992834 1.2128520 1.2295894 1.2552567 1.2780451 1.3268239 1.3335078 1.3485189 1.3701555 1.3791544 1.4343627 1.4353600 1.6090898 1.7219632 1.7523515 1.7609612 1.8172976 1.8679187 1.9084526 1.9494145 1.9741720 1.9906189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 813.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.32000 0.20000 3824 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854419 -3.3842924 -3.3807858 -3.3796538 -3.3762984 -3.3760532 -2.0033562 -2.0033341 -2.0031859 -2.0031754 -2.0029910 -2.0029634 -2.0023453 -2.0023075 -2.0021439 -2.0020796 -1.4535047 -0.4090431 -0.3946206 -0.3693709 -0.2222733 -0.1999846 0.1997092 0.2158785 0.3201230 0.3424943 0.3476961 0.3684858 0.3910036 0.4156372 0.4249055 0.4397880 0.4607965 0.4758981 0.5445444 0.5636378 0.5875161 0.6087925 0.8098027 0.8484903 0.8679482 0.8804142 0.9251019 0.9671117 1.1168926 1.1399347 1.1683270 1.1842435 1.1923541 1.1998247 1.2116978 1.2297788 1.2525923 1.2867356 1.3302358 1.3384966 1.3512273 1.3700450 1.3901324 1.4465340 1.4538488 1.5962330 1.7248721 1.7528979 1.7736090 1.8145258 1.8653630 1.8976602 1.9282629 1.9652730 1.9833375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.20000 3825 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854727 -3.3845797 -3.3805088 -3.3796306 -3.3762704 -3.3760793 -2.0033816 -2.0033484 -2.0031843 -2.0031749 -2.0029755 -2.0029494 -2.0023509 -2.0023244 -2.0021424 -2.0020758 -1.4530351 -0.4093591 -0.3969984 -0.3677950 -0.2192302 -0.1999355 0.1981406 0.2080338 0.3226652 0.3401823 0.3500118 0.3750555 0.3918654 0.4117063 0.4216850 0.4356816 0.4611144 0.4765041 0.5369540 0.5606604 0.5734853 0.6022486 0.8103011 0.8509169 0.8704361 0.8865008 0.9402970 0.9767053 1.1238365 1.1481716 1.1721432 1.1790491 1.1990355 1.2020060 1.2089810 1.2257745 1.2516502 1.2879837 1.3223785 1.3474284 1.3625597 1.3717106 1.4079283 1.4616265 1.4776855 1.5872766 1.7178375 1.7586278 1.7893951 1.8114087 1.8399201 1.9010513 1.9063682 1.9547260 1.9783020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.20000 3826 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855005 -3.3848374 -3.3802606 -3.3796091 -3.3762443 -3.3761028 -2.0033866 -2.0033544 -2.0031763 -2.0031740 -2.0029710 -2.0029419 -2.0023818 -2.0023622 -2.0021521 -2.0021002 -1.4526132 -0.4094158 -0.3991472 -0.3664821 -0.2168459 -0.1996320 0.1975410 0.2011607 0.3237407 0.3375227 0.3521672 0.3825373 0.3924456 0.4082577 0.4189995 0.4323127 0.4622024 0.4770815 0.5292714 0.5504919 0.5667155 0.5952465 0.8099988 0.8553997 0.8704711 0.8999848 0.9562617 0.9857280 1.1194943 1.1553920 1.1750110 1.1793388 1.1996710 1.2041818 1.2074318 1.2206092 1.2513873 1.2796786 1.3174471 1.3555146 1.3652627 1.3904390 1.4291759 1.4766772 1.5049574 1.5824239 1.7065825 1.7640550 1.7947529 1.8113005 1.8183945 1.8844438 1.8977608 1.9481289 1.9714248 1.9998138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.38000 0.20000 3827 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850638 -3.3800430 -3.3795904 -3.3762222 -3.3761238 -2.0034160 -2.0033603 -2.0031795 -2.0031785 -2.0029641 -2.0029289 -2.0023861 -2.0023650 -2.0021500 -2.0021007 -1.4522451 -0.4092685 -0.4010482 -0.3654214 -0.2151246 -0.1990895 0.1951589 0.1979015 0.3235470 0.3350408 0.3540164 0.3899936 0.3930857 0.4054640 0.4167465 0.4299923 0.4640588 0.4775945 0.5216141 0.5355826 0.5650336 0.5883739 0.8089939 0.8631628 0.8692792 0.9177292 0.9705449 0.9947696 1.1074317 1.1627888 1.1764870 1.1806550 1.1935921 1.2064201 1.2080876 1.2173617 1.2504350 1.2652350 1.3169187 1.3563938 1.3772775 1.4123835 1.4522655 1.4900179 1.5345993 1.5813768 1.6941668 1.7568882 1.7791835 1.8055984 1.8297711 1.8652223 1.8862164 1.9444688 1.9595055 1.9996085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.20000 3828 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855454 -3.3852536 -3.3798607 -3.3795735 -3.3762032 -3.3761412 -2.0034295 -2.0033609 -2.0031822 -2.0031766 -2.0029484 -2.0029247 -2.0023907 -2.0023641 -2.0021460 -2.0020946 -1.4519364 -0.4089713 -0.4026911 -0.3645947 -0.2140065 -0.1983758 0.1903221 0.1987295 0.3225933 0.3327598 0.3555216 0.3928549 0.3970420 0.4039484 0.4149161 0.4293760 0.4666587 0.4780094 0.5138933 0.5204726 0.5643165 0.5822098 0.8076407 0.8678545 0.8740092 0.9372353 0.9791850 1.0062397 1.0939229 1.1665991 1.1732349 1.1803093 1.1894574 1.2058311 1.2106178 1.2168997 1.2488835 1.2496543 1.3183561 1.3554643 1.3944231 1.4330326 1.4761271 1.5012350 1.5654656 1.5833385 1.6820693 1.7285965 1.7765427 1.7947991 1.8368123 1.8535164 1.8769720 1.9406199 1.9532256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.42000 0.20000 3829 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855615 -3.3854045 -3.3797155 -3.3795613 -3.3761886 -3.3761547 -2.0034211 -2.0033833 -2.0031870 -2.0031814 -2.0029189 -2.0029161 -2.0024191 -2.0023730 -2.0021669 -2.0020835 -1.4516915 -0.4085699 -0.4040769 -0.3639813 -0.2133652 -0.1976124 0.1865108 0.1998937 0.3214765 0.3306063 0.3566726 0.3933280 0.3987554 0.4056321 0.4136921 0.4316836 0.4699063 0.4782409 0.5036390 0.5086810 0.5639008 0.5771637 0.8063038 0.8666084 0.8871334 0.9552574 0.9818695 1.0206599 1.0814116 1.1565301 1.1739180 1.1786229 1.1892326 1.2058717 1.2127297 1.2171248 1.2350816 1.2478980 1.3203056 1.3547491 1.4131431 1.4498188 1.4996308 1.5113994 1.5856304 1.5972992 1.6712943 1.6973952 1.7708878 1.7855951 1.8260341 1.8371509 1.8898822 1.9413333 1.9526194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.20000 3830 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855735 -3.3855130 -3.3796104 -3.3795517 -3.3761772 -3.3761648 -2.0034308 -2.0033852 -2.0031794 -2.0031748 -2.0029007 -2.0028899 -2.0024170 -2.0023750 -2.0021609 -2.0020736 -1.4515140 -0.4080940 -0.4052188 -0.3635604 -0.2130458 -0.1969425 0.1837725 0.2010455 0.3206118 0.3286746 0.3574810 0.3936894 0.3980072 0.4072634 0.4132879 0.4378515 0.4735597 0.4779752 0.4903269 0.5016823 0.5636402 0.5734811 0.8052255 0.8656500 0.9016758 0.9609050 0.9902526 1.0348267 1.0700220 1.1433609 1.1692556 1.1830438 1.1899219 1.2038360 1.2143903 1.2171929 1.2256296 1.2471404 1.3220643 1.3544584 1.4313439 1.4603224 1.5207446 1.5226237 1.5886772 1.6261592 1.6601025 1.6707292 1.7603892 1.7810287 1.8125969 1.8164057 1.9116189 1.9459531 1.9572147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.20000 3831 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855802 -3.3855794 -3.3795462 -3.3795448 -3.3761704 -3.3761701 -2.0033885 -2.0033861 -2.0031751 -2.0031705 -2.0028972 -2.0028762 -2.0024106 -2.0023580 -2.0021589 -2.0020590 -1.4514065 -0.4075526 -0.4061440 -0.3633151 -0.2129132 -0.1964885 0.1821243 0.2018815 0.3201486 0.3272578 0.3579561 0.3939461 0.3973314 0.4074309 0.4132701 0.4467423 0.4735127 0.4773741 0.4816355 0.4963898 0.5634987 0.5712517 0.8045383 0.8650549 0.9162031 0.9528441 1.0067776 1.0430274 1.0613074 1.1322573 1.1663105 1.1872432 1.1906076 1.1986445 1.2154530 1.2174687 1.2222470 1.2467221 1.3232121 1.3543386 1.4470287 1.4629840 1.5301969 1.5401048 1.5922501 1.6369347 1.6497435 1.6626187 1.7528082 1.7782717 1.7898994 1.8106094 1.9285526 1.9529743 1.9666539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.20000 3832 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856022 -3.3855825 -3.3795442 -3.3795240 -3.3761730 -3.3761679 -2.0034240 -2.0033825 -2.0031930 -2.0031779 -2.0028820 -2.0028756 -2.0024116 -2.0023595 -2.0021389 -2.0020652 -1.4513705 -0.4070230 -0.4067986 -0.3632347 -0.2128791 -0.1963288 0.1815730 0.2021857 0.3200199 0.3267228 0.3581126 0.3940387 0.3970874 0.4073527 0.4132651 0.4533016 0.4669105 0.4790409 0.4805336 0.4940543 0.5634483 0.5705084 0.8043021 0.8648523 0.9249110 0.9456596 1.0168300 1.0409692 1.0603082 1.1276283 1.1652644 1.1886365 1.1920354 1.1943613 1.2158173 1.2169838 1.2214355 1.2466504 1.3236324 1.3543085 1.4576592 1.4585446 1.5339647 1.5473935 1.5968160 1.6231413 1.6589272 1.6612216 1.7511129 1.7766522 1.7790569 1.8088097 1.9336063 1.9602764 1.9717384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.20000 3833 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849766 -3.3849749 -3.3800136 -3.3800114 -3.3767302 -3.3756587 -2.0032478 -2.0031857 -2.0031653 -2.0031604 -2.0031581 -2.0031074 -2.0022702 -2.0022526 -2.0021886 -2.0021231 -1.4607206 -0.4036772 -0.3600514 -0.3576277 -0.3082382 -0.1800619 0.2011690 0.2962274 0.3098521 0.3105857 0.3522959 0.3770713 0.3784701 0.4560475 0.4570314 0.4962751 0.5161172 0.5163532 0.5435029 0.6221218 0.6912353 0.7218619 0.7221191 0.8041058 0.8572945 0.8844822 0.9165659 0.9594598 0.9681582 0.9801077 1.1024513 1.1271796 1.1309066 1.1618759 1.1764720 1.1897143 1.1956961 1.2080385 1.2452015 1.2480903 1.2969713 1.4059161 1.4120655 1.4607104 1.5626723 1.5666813 1.5844232 1.5973450 1.6041245 1.6618366 1.8347374 1.9303157 1.9666702 1.9940822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.20000 3834 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849986 -3.3849734 -3.3800147 -3.3799904 -3.3767325 -3.3756574 -2.0032515 -2.0032171 -2.0031803 -2.0031609 -2.0031588 -2.0031019 -2.0022830 -2.0022552 -2.0021905 -2.0021334 -1.4607586 -0.4038775 -0.3586550 -0.3579507 -0.3092541 -0.1798748 0.2005312 0.2961895 0.3100455 0.3107637 0.3519648 0.3777071 0.3789626 0.4559197 0.4569943 0.4965611 0.5168415 0.5179472 0.5421341 0.6223623 0.6920661 0.7213730 0.7242044 0.8009604 0.8581401 0.8825189 0.9173849 0.9604673 0.9643292 0.9796055 1.1058888 1.1243517 1.1307736 1.1635157 1.1838548 1.1872042 1.1948935 1.2070388 1.2441411 1.2456330 1.2962454 1.4084026 1.4191023 1.4553336 1.5612135 1.5634802 1.5832434 1.5938715 1.6001355 1.6604139 1.8371621 1.9380274 1.9685191 1.9857109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.16000 0.22000 3835 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851380 -3.3832631 -3.3817500 -3.3798924 -3.3765499 -3.3758231 -2.0032562 -2.0032556 -2.0032052 -2.0031544 -2.0031350 -2.0030552 -2.0023026 -2.0022867 -2.0021658 -2.0021225 -1.4577208 -0.3965959 -0.3873100 -0.3713626 -0.2604526 -0.1929165 0.2317128 0.2779124 0.2983565 0.3173948 0.3246419 0.3719956 0.3755759 0.4491768 0.4574765 0.4750133 0.4760027 0.4802601 0.5647723 0.5943541 0.6357237 0.6746917 0.7803156 0.8293979 0.8809087 0.9003485 0.9344874 0.9716447 1.0081677 1.0416372 1.0672112 1.0978527 1.1470463 1.1553520 1.1868931 1.2016190 1.2202119 1.2612613 1.2752468 1.2845232 1.3120738 1.3411502 1.4205976 1.4508556 1.4989209 1.6362889 1.6945414 1.7400478 1.7684322 1.7914611 1.8080757 1.8352380 1.8781883 1.9139317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1302.643 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1113.370 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.24000 0.18000 0.22000 3836 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851743 -3.3829351 -3.3820843 -3.3798646 -3.3765163 -3.3758538 -2.0032734 -2.0032659 -2.0032051 -2.0031546 -2.0031244 -2.0030424 -2.0023120 -2.0022981 -2.0021702 -2.0021206 -1.4571609 -0.3996048 -0.3848308 -0.3742667 -0.2542160 -0.1946197 0.2289285 0.2802017 0.2877848 0.3213096 0.3273859 0.3723654 0.3764655 0.4454966 0.4542161 0.4717039 0.4728254 0.4767789 0.5649217 0.5897032 0.6305554 0.6679177 0.7904841 0.8267868 0.8791906 0.8981890 0.9299897 0.9611089 1.0121772 1.0639068 1.0725825 1.1116021 1.1545576 1.1615931 1.2009005 1.2057245 1.2266796 1.2669007 1.2769546 1.2853610 1.3214912 1.3458295 1.4215460 1.4344532 1.4822211 1.6464286 1.6941859 1.7498737 1.7678956 1.7964103 1.8241770 1.8644943 1.8728680 1.9105229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.26000 0.20000 0.22000 3837 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852115 -3.3825962 -3.3824305 -3.3798359 -3.3764820 -3.3758853 -2.0032890 -2.0032823 -2.0032003 -2.0031672 -2.0031074 -2.0030284 -2.0023122 -2.0023039 -2.0021686 -2.0021203 -1.4565844 -0.4023809 -0.3821801 -0.3772319 -0.2481966 -0.1961608 0.2243286 0.2728612 0.2889132 0.3255568 0.3304975 0.3703169 0.3792753 0.4411199 0.4500574 0.4675682 0.4698099 0.4749856 0.5647144 0.5846317 0.6265756 0.6600426 0.7973131 0.8284551 0.8701303 0.9039489 0.9259103 0.9442337 1.0228646 1.0784719 1.0896426 1.1277978 1.1623504 1.1678555 1.2055173 1.2153857 1.2359427 1.2648008 1.2861083 1.2885266 1.3304808 1.3515713 1.4156877 1.4216601 1.4670935 1.6571464 1.6913635 1.7384059 1.7714026 1.8067250 1.8461306 1.8664473 1.8939764 1.9224290 1.9942836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.22000 0.22000 3838 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852511 -3.3827826 -3.3822528 -3.3798067 -3.3764468 -3.3759180 -2.0033097 -2.0032958 -2.0031959 -2.0031757 -2.0030962 -2.0030325 -2.0023223 -2.0023062 -2.0021680 -2.0021184 -1.4560006 -0.4047800 -0.3804991 -0.3792577 -0.2424699 -0.1974958 0.2189941 0.2615717 0.2952026 0.3299175 0.3339624 0.3676916 0.3822109 0.4363273 0.4453272 0.4628261 0.4670585 0.4743378 0.5640749 0.5791014 0.6235791 0.6505753 0.7999896 0.8362072 0.8607154 0.9093027 0.9192134 0.9320205 1.0376198 1.0877074 1.1129919 1.1421967 1.1696870 1.1777867 1.2075513 1.2207101 1.2436738 1.2662535 1.2900485 1.2995108 1.3385889 1.3587643 1.3975120 1.4208827 1.4535681 1.6659401 1.6829329 1.7314183 1.7734539 1.8151726 1.8466848 1.8872338 1.9162240 1.9443556 1.9887328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.24000 0.22000 3839 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852893 -3.3831347 -3.3819097 -3.3797773 -3.3764115 -3.3759503 -2.0033201 -2.0033056 -2.0031994 -2.0031756 -2.0030817 -2.0030213 -2.0023306 -2.0023094 -2.0021652 -2.0021161 -1.4554188 -0.4067609 -0.3833252 -0.3768544 -0.2371034 -0.1985973 0.2136712 0.2504828 0.3018991 0.3340247 0.3378610 0.3649756 0.3849655 0.4313753 0.4403643 0.4578247 0.4646785 0.4742772 0.5627013 0.5734727 0.6209825 0.6393526 0.8016013 0.8470419 0.8529343 0.9043936 0.9109085 0.9353157 1.0544714 1.0977218 1.1353016 1.1525732 1.1750330 1.1929297 1.2087942 1.2224589 1.2463490 1.2701520 1.2974843 1.3106254 1.3438616 1.3678525 1.3836745 1.4202738 1.4425052 1.6575558 1.6849591 1.7338075 1.7724850 1.8211104 1.8439866 1.9084317 1.9415634 1.9639382 1.9843798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.26000 0.22000 3840 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853268 -3.3834812 -3.3815719 -3.3797481 -3.3763768 -3.3759818 -2.0033243 -2.0033110 -2.0031907 -2.0031731 -2.0030455 -2.0029965 -2.0023321 -2.0023034 -2.0021532 -2.0021021 -1.4548481 -0.4083163 -0.3862478 -0.3744552 -0.2321564 -0.1994547 0.2088257 0.2399414 0.3082602 0.3375702 0.3419038 0.3628221 0.3873962 0.4264691 0.4354674 0.4527527 0.4627780 0.4745412 0.5596322 0.5688374 0.6175932 0.6270203 0.8041555 0.8473319 0.8577482 0.8913230 0.9113257 0.9442024 1.0721742 1.1085814 1.1550143 1.1604704 1.1798287 1.2036000 1.2104742 1.2227985 1.2509711 1.2709329 1.3074143 1.3207953 1.3445820 1.3764064 1.3781766 1.4223279 1.4361583 1.6391378 1.6953287 1.7409993 1.7694710 1.8216778 1.8492622 1.9174928 1.9596972 1.9737788 1.9856215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.28000 0.22000 3841 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838177 -3.3812456 -3.3797203 -3.3763431 -3.3760126 -2.0033445 -2.0033272 -2.0031900 -2.0031746 -2.0030220 -2.0029784 -2.0023404 -2.0023034 -2.0021497 -2.0020922 -1.4542975 -0.4094587 -0.3890787 -0.3722573 -0.2276804 -0.2000707 0.2047518 0.2300886 0.3138685 0.3403812 0.3449889 0.3625570 0.3893849 0.4217571 0.4308789 0.4477821 0.4614412 0.4749855 0.5541223 0.5660350 0.6091499 0.6176809 0.8073493 0.8453049 0.8637551 0.8844614 0.9141691 0.9546421 1.0893462 1.1200804 1.1655172 1.1722625 1.1841646 1.1998761 1.2127662 1.2260539 1.2585823 1.2708989 1.3169337 1.3266986 1.3447246 1.3747447 1.3860153 1.4308315 1.4373427 1.6214154 1.7054014 1.7490157 1.7667231 1.8194632 1.8589816 1.9089376 1.9561479 1.9709729 1.9852933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.22000 3842 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853974 -3.3841374 -3.3809356 -3.3796932 -3.3763111 -3.3760419 -2.0033516 -2.0033374 -2.0031874 -2.0031736 -2.0029959 -2.0029642 -2.0023416 -2.0023089 -2.0021444 -2.0020830 -1.4537753 -0.4102133 -0.3917752 -0.3703010 -0.2237236 -0.2004521 0.2016225 0.2210219 0.3184155 0.3416806 0.3466501 0.3655025 0.3908665 0.4173567 0.4267896 0.4430768 0.4607587 0.4755305 0.5471907 0.5639702 0.5953218 0.6120451 0.8099877 0.8464708 0.8646103 0.8845158 0.9217007 0.9655222 1.1048510 1.1314763 1.1705824 1.1813657 1.1887112 1.1931510 1.2120992 1.2279535 1.2592254 1.2787167 1.3266961 1.3269489 1.3449651 1.3778001 1.3927694 1.4458189 1.4477915 1.6065328 1.7129137 1.7513590 1.7719474 1.8169340 1.8622826 1.8949548 1.9409816 1.9620953 1.9793961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 809.798 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.22000 3843 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3844363 -3.3806464 -3.3796682 -3.3762814 -3.3760691 -2.0033664 -2.0033357 -2.0031828 -2.0031736 -2.0029848 -2.0029516 -2.0023450 -2.0023066 -2.0021419 -2.0020786 -1.4532895 -0.4106159 -0.3943057 -0.3686059 -0.2203380 -0.2005978 0.1995078 0.2128174 0.3216501 0.3406226 0.3484534 0.3710290 0.3918450 0.4133536 0.4232933 0.4388094 0.4607918 0.4761086 0.5397251 0.5609917 0.5816280 0.6059585 0.8115310 0.8484829 0.8673192 0.8874607 0.9334284 0.9763318 1.1166328 1.1407287 1.1738149 1.1775520 1.1929063 1.1973352 1.2093517 1.2258791 1.2569534 1.2858381 1.3201165 1.3372890 1.3507821 1.3813184 1.4050201 1.4601890 1.4692671 1.5954711 1.7142833 1.7514638 1.7841999 1.8129391 1.8457177 1.8940624 1.9211293 1.9514856 1.9777684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.22000 3844 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854596 -3.3847098 -3.3803838 -3.3796454 -3.3762544 -3.3760941 -2.0033836 -2.0033484 -2.0031836 -2.0031736 -2.0029737 -2.0029507 -2.0023783 -2.0023286 -2.0021501 -2.0020943 -1.4528476 -0.4107110 -0.3966454 -0.3671770 -0.2175810 -0.2004931 0.1983768 0.2055446 0.3234147 0.3384518 0.3504929 0.3778349 0.3924322 0.4098206 0.4203797 0.4351655 0.4615776 0.4766709 0.5320793 0.5539000 0.5720433 0.5991334 0.8120684 0.8511447 0.8711763 0.8951360 0.9471861 0.9866303 1.1200208 1.1468003 1.1739446 1.1776495 1.1958156 1.2018853 1.2059099 1.2213270 1.2548610 1.2847791 1.3124969 1.3480633 1.3618762 1.3857609 1.4234947 1.4747410 1.4952838 1.5886679 1.7083400 1.7543968 1.7933237 1.8052913 1.8287850 1.8923701 1.8992928 1.9453152 1.9798147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.22000 3845 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854855 -3.3849521 -3.3801501 -3.3796253 -3.3762307 -3.3761164 -2.0034060 -2.0033640 -2.0031851 -2.0031762 -2.0029670 -2.0029408 -2.0023842 -2.0023511 -2.0021624 -2.0021011 -1.4524560 -0.4105469 -0.3987768 -0.3660068 -0.2154984 -0.2001191 0.1979138 0.1994611 0.3237585 0.3362192 0.3523729 0.3850527 0.3928344 0.4069028 0.4179633 0.4324086 0.4631164 0.4771748 0.5243895 0.5414808 0.5681235 0.5920774 0.8116841 0.8565603 0.8723502 0.9092819 0.9609340 0.9961133 1.1123768 1.1538070 1.1766001 1.1776080 1.1958723 1.2011066 1.2074788 1.2170275 1.2523714 1.2737848 1.3112491 1.3599700 1.3683825 1.3989894 1.4450099 1.4876600 1.5242377 1.5862180 1.6983740 1.7538366 1.7774799 1.8089916 1.8264826 1.8775827 1.8856137 1.9431838 1.9745050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.22000 3846 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855079 -3.3851603 -3.3799496 -3.3796078 -3.3762101 -3.3761357 -2.0034270 -2.0033699 -2.0031837 -2.0031802 -2.0029418 -2.0029307 -2.0023885 -2.0023529 -2.0021615 -2.0020925 -1.4521206 -0.4101729 -0.4006906 -0.3650796 -0.2140841 -0.1994980 0.1937569 0.1987753 0.3230826 0.3341527 0.3539665 0.3913609 0.3935571 0.4049424 0.4159592 0.4309804 0.4653840 0.4775763 0.5166250 0.5274366 0.5665302 0.5854114 0.8106414 0.8652976 0.8719010 0.9270441 0.9724244 1.0050818 1.1006972 1.1612426 1.1710725 1.1802635 1.1930177 1.2023472 1.2081744 1.2151589 1.2499226 1.2587376 1.3134655 1.3647715 1.3803259 1.4173285 1.4676779 1.4980862 1.5548804 1.5874291 1.6871117 1.7345276 1.7710070 1.8025934 1.8350332 1.8588303 1.8798315 1.9412724 1.9607323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.22000 3847 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855261 -3.3853310 -3.3797851 -3.3795934 -3.3761930 -3.3761512 -2.0034202 -2.0033736 -2.0031852 -2.0031811 -2.0029210 -2.0029174 -2.0023808 -2.0023738 -2.0021587 -2.0020852 -1.4518462 -0.4096340 -0.4023868 -0.3643744 -0.2132443 -0.1987263 0.1895008 0.1996651 0.3220038 0.3321629 0.3552365 0.3930113 0.3964542 0.4049401 0.4144117 0.4316924 0.4683066 0.4777878 0.5080130 0.5144854 0.5656907 0.5796607 0.8093630 0.8710018 0.8768399 0.9449940 0.9794955 1.0147898 1.0898386 1.1580853 1.1708666 1.1786000 1.1917749 1.2027121 1.2091885 1.2157315 1.2437641 1.2480920 1.3162736 1.3647441 1.3980994 1.4351980 1.4899328 1.5065542 1.5847569 1.5921506 1.6759508 1.7070421 1.7683650 1.7936940 1.8308810 1.8449795 1.8846247 1.9389729 1.9536355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.22000 3848 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855402 -3.3854612 -3.3796601 -3.3795824 -3.3761798 -3.3761629 -2.0034191 -2.0033765 -2.0031818 -2.0031764 -2.0029135 -2.0029070 -2.0024041 -2.0023725 -2.0021602 -2.0020814 -1.4516369 -0.4089653 -0.4038752 -0.3638694 -0.2128183 -0.1979585 0.1862721 0.2007291 0.3210335 0.3302496 0.3561763 0.3933976 0.3970807 0.4066311 0.4135269 0.4355936 0.4717079 0.4775587 0.4967724 0.5054626 0.5651857 0.5751714 0.8081884 0.8701245 0.8903561 0.9560482 0.9861682 1.0254977 1.0804232 1.1464075 1.1726576 1.1779193 1.1912985 1.2019648 1.2111635 1.2164899 1.2312910 1.2467672 1.3187306 1.3642756 1.4167367 1.4492594 1.5092589 1.5152572 1.5936582 1.6175881 1.6642784 1.6816910 1.7620530 1.7877644 1.8191608 1.8260296 1.9010662 1.9396810 1.9544413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.22000 3849 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855497 -3.3855486 -3.3795748 -3.3795746 -3.3761707 -3.3761704 -2.0033969 -2.0033782 -2.0031757 -2.0031708 -2.0029004 -2.0028856 -2.0024009 -2.0023652 -2.0021579 -2.0020632 -1.4514957 -0.4081878 -0.4051738 -0.3635450 -0.2126392 -0.1973505 0.1841092 0.2016494 0.3204234 0.3286298 0.3567963 0.3936715 0.3966393 0.4074278 0.4133003 0.4427040 0.4742281 0.4764414 0.4864416 0.4991668 0.5648907 0.5721301 0.8073236 0.8694667 0.9047760 0.9528196 1.0002975 1.0347605 1.0711767 1.1360380 1.1691348 1.1832462 1.1909877 1.1988097 1.2129482 1.2171381 1.2234795 1.2460834 1.3204988 1.3639988 1.4340558 1.4566843 1.5201440 1.5282934 1.5988397 1.6434521 1.6467374 1.6673936 1.7560658 1.7847026 1.8025675 1.8104416 1.9185317 1.9437944 1.9617706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.22000 3850 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855934 -3.3855542 -3.3795715 -3.3795313 -3.3761748 -3.3761662 -2.0033970 -2.0033871 -2.0031834 -2.0031732 -2.0028978 -2.0028769 -2.0024137 -2.0023588 -2.0021601 -2.0020603 -1.4514246 -0.4073067 -0.4063077 -0.3633867 -0.2125821 -0.1970174 0.1830247 0.2021783 0.3201748 0.3276639 0.3571015 0.3938235 0.3962960 0.4074668 0.4132904 0.4508299 0.4682655 0.4785429 0.4824829 0.4951053 0.5647532 0.5705956 0.8068693 0.8691201 0.9175204 0.9435725 1.0142716 1.0386493 1.0637363 1.1298854 1.1675893 1.1869999 1.1908147 1.1940576 1.2140758 1.2169835 1.2203520 1.2456519 1.3213957 1.3638424 1.4478386 1.4559653 1.5258180 1.5373496 1.6070312 1.6266449 1.6604286 1.6627343 1.7560384 1.7824909 1.7830448 1.8060353 1.9278239 1.9505817 1.9711520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.22000 3851 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849533 -3.3849499 -3.3800398 -3.3800361 -3.3767247 -3.3756638 -2.0032582 -2.0031880 -2.0031659 -2.0031609 -2.0031565 -2.0030746 -2.0022796 -2.0022488 -2.0021830 -2.0021282 -1.4606261 -0.4036174 -0.3626459 -0.3574907 -0.3049823 -0.1811272 0.2034097 0.2957452 0.3089851 0.3104025 0.3530975 0.3749561 0.3780936 0.4563527 0.4572812 0.4955757 0.5137427 0.5139320 0.5464731 0.6218461 0.6854002 0.7199451 0.7202350 0.8112135 0.8561067 0.8894906 0.9191925 0.9572674 0.9754375 0.9824745 1.0943918 1.1257875 1.1318699 1.1580986 1.1671160 1.1896810 1.1954688 1.2125736 1.2489316 1.2538407 1.3002106 1.3968331 1.4068159 1.4654797 1.5631654 1.5787816 1.5904955 1.6015878 1.6158431 1.6673840 1.8235247 1.9169598 1.9559834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.22000 3852 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849956 -3.3849469 -3.3800417 -3.3799936 -3.3767291 -3.3756601 -2.0032428 -2.0032021 -2.0031810 -2.0031597 -2.0031582 -2.0030917 -2.0022613 -2.0022519 -2.0021859 -2.0021236 -1.4607011 -0.4040182 -0.3601968 -0.3579811 -0.3068269 -0.1807643 0.2021630 0.2957821 0.3093065 0.3106997 0.3524467 0.3763110 0.3789906 0.4564519 0.4568790 0.4961418 0.5149793 0.5169353 0.5440096 0.6226230 0.6864132 0.7189386 0.7239037 0.8058589 0.8582313 0.8857825 0.9194143 0.9593186 0.9678045 0.9826490 1.0997761 1.1212772 1.1327191 1.1597753 1.1778974 1.1877326 1.1950264 1.2107131 1.2472029 1.2499721 1.2989500 1.4003047 1.4193071 1.4573986 1.5621113 1.5698627 1.5891148 1.5964303 1.6085754 1.6645642 1.8284860 1.9252578 1.9597355 1.9940614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.16000 0.24000 3853 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851185 -3.3831043 -3.3819118 -3.3799156 -3.3765294 -3.3758421 -2.0032670 -2.0032612 -2.0032070 -2.0031588 -2.0031264 -2.0030464 -2.0023062 -2.0022743 -2.0021667 -2.0021146 -1.4574199 -0.4000078 -0.3861362 -0.3710261 -0.2564467 -0.1944427 0.2313997 0.2782460 0.2937239 0.3191101 0.3255645 0.3721757 0.3756597 0.4464953 0.4563282 0.4729205 0.4738204 0.4786922 0.5668309 0.5890377 0.6365750 0.6689900 0.7820369 0.8318284 0.8796617 0.8943156 0.9414463 0.9687005 1.0068062 1.0585190 1.0618144 1.1048932 1.1457835 1.1588974 1.1943652 1.2029343 1.2297697 1.2643136 1.2750753 1.2847524 1.3145255 1.3475194 1.4166971 1.4432564 1.4946139 1.6383967 1.6924369 1.7517862 1.7694382 1.7980329 1.8134592 1.8445080 1.8708441 1.9191566 1.9970590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.18000 0.24000 3854 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851550 -3.3827700 -3.3822528 -3.3798873 -3.3764955 -3.3758731 -2.0032837 -2.0032727 -2.0032011 -2.0031588 -2.0031121 -2.0030312 -2.0023110 -2.0022918 -2.0021654 -2.0021196 -1.4568584 -0.4029401 -0.3835053 -0.3739078 -0.2504306 -0.1960380 0.2274762 0.2769296 0.2882018 0.3229399 0.3286210 0.3704402 0.3785143 0.4424290 0.4524689 0.4695650 0.4707162 0.4760454 0.5665519 0.5847058 0.6312490 0.6619633 0.7897333 0.8314264 0.8751115 0.8973841 0.9364615 0.9558232 1.0128972 1.0675600 1.0816699 1.1209892 1.1521877 1.1645626 1.2034547 1.2102870 1.2384185 1.2639867 1.2817115 1.2860003 1.3232026 1.3536259 1.4188050 1.4255917 1.4775813 1.6474520 1.6932669 1.7503102 1.7692388 1.8076157 1.8300881 1.8649877 1.8754533 1.9216864 1.9923512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1005.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.28000 0.20000 0.24000 3855 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851931 -3.3826028 -3.3824282 -3.3798584 -3.3764606 -3.3759053 -2.0033036 -2.0032898 -2.0031929 -2.0031724 -2.0031003 -2.0030315 -2.0023180 -2.0022926 -2.0021645 -2.0021176 -1.4562851 -0.4055200 -0.3808564 -0.3768278 -0.2446602 -0.1974561 0.2223897 0.2672188 0.2926080 0.3269365 0.3320874 0.3680696 0.3815408 0.4378205 0.4479315 0.4654788 0.4678371 0.4747478 0.5658217 0.5799333 0.6270677 0.6535892 0.7940739 0.8358426 0.8660322 0.9059803 0.9290953 0.9416178 1.0247575 1.0763680 1.1046867 1.1381851 1.1578116 1.1722844 1.2063097 1.2180136 1.2456860 1.2650836 1.2868050 1.2929820 1.3313137 1.3610058 1.4072158 1.4205868 1.4622928 1.6563293 1.6902577 1.7359387 1.7762184 1.8116958 1.8477281 1.8728277 1.8985795 1.9348423 1.9872832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.22000 0.24000 3856 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852320 -3.3829550 -3.3820846 -3.3798288 -3.3764253 -3.3759379 -2.0033135 -2.0032996 -2.0031954 -2.0031740 -2.0030871 -2.0030289 -2.0023259 -2.0022977 -2.0021650 -2.0021143 -1.4557093 -0.4076837 -0.3800399 -0.3780008 -0.2392025 -0.1986651 0.2170279 0.2563355 0.2990068 0.3308497 0.3359635 0.3654732 0.3844203 0.4329456 0.4430445 0.4608900 0.4652980 0.4743154 0.5643987 0.5748516 0.6237743 0.6434860 0.7965994 0.8442524 0.8575545 0.9129542 0.9153981 0.9376166 1.0397402 1.0866468 1.1268209 1.1524365 1.1631276 1.1841287 1.2078713 1.2209493 1.2467731 1.2710983 1.2920144 1.3027646 1.3376618 1.3704446 1.3920853 1.4217433 1.4493811 1.6620302 1.6815126 1.7317953 1.7787688 1.8151043 1.8488831 1.8943639 1.9220624 1.9511345 1.9827627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.24000 0.24000 3857 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852697 -3.3833048 -3.3817432 -3.3797993 -3.3763902 -3.3759698 -2.0033177 -2.0033049 -2.0031922 -2.0031729 -2.0030504 -2.0029971 -2.0023288 -2.0022928 -2.0021525 -2.0021030 -1.4551401 -0.4094110 -0.3828918 -0.3756215 -0.2341148 -0.1996505 0.2119542 0.2457385 0.3054786 0.3344371 0.3400786 0.3631057 0.3870086 0.4280459 0.4381005 0.4560689 0.4632064 0.4743605 0.5615275 0.5702831 0.6206415 0.6318115 0.7996446 0.8501781 0.8543581 0.8999293 0.9176013 0.9424075 1.0563064 1.0980599 1.1467855 1.1621895 1.1685811 1.1982304 1.2091337 1.2201910 1.2479105 1.2736449 1.3005981 1.3125915 1.3401621 1.3813876 1.3834300 1.4236646 1.4409358 1.6525271 1.6820719 1.7360050 1.7779456 1.8181787 1.8495964 1.9093572 1.9413019 1.9641910 1.9813429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.24000 3858 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836471 -3.3814106 -3.3797713 -3.3763558 -3.3760011 -2.0033373 -2.0033184 -2.0031855 -2.0031713 -2.0030369 -2.0029901 -2.0023364 -2.0023058 -2.0021524 -2.0020999 -1.4545863 -0.4107047 -0.3857792 -0.3733390 -0.2294462 -0.2004137 0.2075198 0.2357162 0.3114259 0.3374917 0.3437464 0.3618743 0.3891772 0.4232993 0.4333482 0.4512178 0.4616548 0.4746712 0.5564073 0.5671362 0.6151550 0.6207741 0.8038493 0.8460281 0.8613074 0.8903388 0.9193273 0.9521254 1.0732338 1.1103199 1.1626999 1.1686255 1.1747393 1.2010869 1.2120054 1.2213583 1.2531501 1.2722319 1.3087385 1.3202719 1.3407497 1.3796082 1.3924601 1.4293681 1.4398958 1.6349419 1.6898618 1.7432265 1.7752438 1.8192880 1.8537554 1.9067026 1.9487274 1.9667812 1.9853867 1.9996431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.28000 0.24000 3859 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853417 -3.3839759 -3.3810917 -3.3797438 -3.3763230 -3.3760312 -2.0033477 -2.0033267 -2.0031873 -2.0031700 -2.0030139 -2.0029654 -2.0023413 -2.0023043 -2.0021474 -2.0020884 -1.4540566 -0.4115802 -0.3885802 -0.3712797 -0.2252403 -0.2009634 0.2039404 0.2264077 0.3164819 0.3396058 0.3459914 0.3632203 0.3908315 0.4188489 0.4289984 0.4465299 0.4607452 0.4751299 0.5497381 0.5646935 0.6028964 0.6149631 0.8082456 0.8449703 0.8628048 0.8886896 0.9228560 0.9636203 1.0894262 1.1228948 1.1724113 1.1733024 1.1821002 1.1940589 1.2117339 1.2260185 1.2613989 1.2711960 1.3162770 1.3230835 1.3412486 1.3807446 1.4008884 1.4420465 1.4473418 1.6183540 1.6978351 1.7489210 1.7744465 1.8187502 1.8556596 1.8942074 1.9457984 1.9588124 1.9781257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.24000 3860 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853752 -3.3842860 -3.3807915 -3.3797180 -3.3762925 -3.3760595 -2.0033624 -2.0033421 -2.0031868 -2.0031733 -2.0029908 -2.0029559 -2.0023434 -2.0023083 -2.0021420 -2.0020819 -1.4535590 -0.4120656 -0.3912578 -0.3694754 -0.2215451 -0.2013036 0.2013247 0.2179081 0.3203633 0.3399649 0.3473615 0.3674758 0.3919413 0.4147946 0.4251949 0.4421772 0.4605381 0.4756542 0.5424077 0.5616081 0.5896690 0.6094637 0.8114883 0.8465547 0.8629978 0.8914792 0.9301652 0.9754950 1.1038129 1.1341374 1.1736880 1.1768722 1.1832129 1.1949690 1.2095576 1.2262120 1.2621756 1.2783789 1.3196347 1.3255574 1.3419706 1.3880141 1.4079558 1.4591535 1.4628539 1.6049956 1.7036069 1.7493327 1.7802251 1.8145530 1.8459554 1.8888254 1.9332524 1.9481795 1.9755051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.32000 0.24000 3861 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854062 -3.3845724 -3.3805149 -3.3796942 -3.3762645 -3.3760857 -2.0033685 -2.0033600 -2.0031878 -2.0031759 -2.0029813 -2.0029523 -2.0023553 -2.0023124 -2.0021574 -2.0020833 -1.4531011 -0.4121976 -0.3937861 -0.3679374 -0.2184225 -0.2014179 0.1996836 0.2102959 0.3228396 0.3386682 0.3490131 0.3734617 0.3925749 0.4112100 0.4219903 0.4383530 0.4610723 0.4761865 0.5348151 0.5559668 0.5789072 0.6030507 0.8132675 0.8484313 0.8673578 0.8958792 0.9407935 0.9869639 1.1140073 1.1407516 1.1697487 1.1784306 1.1861067 1.2004856 1.2058371 1.2232332 1.2593241 1.2849070 1.3102052 1.3362819 1.3498075 1.3947640 1.4200431 1.4741632 1.4871352 1.5958667 1.7047390 1.7481495 1.7884351 1.8020538 1.8356550 1.8863375 1.9126185 1.9437891 1.9794112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.34000 0.24000 3862 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854342 -3.3848311 -3.3802666 -3.3796724 -3.3762389 -3.3761094 -2.0033954 -2.0033569 -2.0031878 -2.0031746 -2.0029710 -2.0029480 -2.0023805 -2.0023516 -2.0021646 -2.0020995 -1.4526898 -0.4120190 -0.3961469 -0.3666633 -0.2159475 -0.2012663 0.1988999 0.2036739 0.3238198 0.3368632 0.3507662 0.3801532 0.3928985 0.4081940 0.4193382 0.4352746 0.4623470 0.4766780 0.5271271 0.5460842 0.5727073 0.5960424 0.8138318 0.8516697 0.8726127 0.9043123 0.9530063 0.9972662 1.1143811 1.1447853 1.1722357 1.1767014 1.1899464 1.1996161 1.2066363 1.2190486 1.2557512 1.2812559 1.3051450 1.3490096 1.3607524 1.4003442 1.4380850 1.4873122 1.5152831 1.5913881 1.7000082 1.7473505 1.7753530 1.8029129 1.8319997 1.8802561 1.8917038 1.9424835 1.9864650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.24000 3863 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854585 -3.3850564 -3.3800490 -3.3796534 -3.3762164 -3.3761304 -2.0034243 -2.0033673 -2.0031839 -2.0031809 -2.0029465 -2.0029341 -2.0023873 -2.0023514 -2.0021623 -2.0020937 -1.4523310 -0.4115751 -0.3983293 -0.3656396 -0.2141754 -0.2008148 0.1973793 0.1995321 0.3235382 0.3351268 0.3523501 0.3867147 0.3931371 0.4059744 0.4171457 0.4332690 0.4643305 0.4770649 0.5193555 0.5336195 0.5697762 0.5890471 0.8133998 0.8580681 0.8751153 0.9180682 0.9650489 1.0056867 1.1060730 1.1522907 1.1701811 1.1769895 1.1932668 1.1968774 1.2082929 1.2158179 1.2520877 1.2681019 1.3076339 1.3634503 1.3698592 1.4095870 1.4586170 1.4977391 1.5455550 1.5912902 1.6913436 1.7360306 1.7632163 1.8048783 1.8335980 1.8663525 1.8814672 1.9413805 1.9773502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.24000 3864 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854788 -3.3852463 -3.3798663 -3.3796374 -3.3761975 -3.3761477 -2.0034274 -2.0033718 -2.0031830 -2.0031819 -2.0029281 -2.0029245 -2.0023859 -2.0023641 -2.0021613 -2.0020873 -1.4520301 -0.4109114 -0.4003304 -0.3648464 -0.2130769 -0.2001043 0.1929493 0.1998570 0.3225789 0.3334409 0.3536712 0.3916499 0.3936950 0.4050718 0.4153606 0.4328760 0.4669511 0.4772634 0.5112116 0.5210836 0.5682395 0.5826709 0.8123775 0.8676626 0.8756402 0.9343215 0.9751469 1.0121776 1.0969551 1.1570539 1.1641195 1.1784479 1.1943220 1.1962712 1.2081304 1.2151041 1.2490170 1.2534292 1.3114106 1.3716718 1.3829100 1.4230114 1.4791912 1.5054465 1.5764860 1.5944854 1.6809355 1.7128507 1.7616953 1.7995651 1.8344953 1.8494605 1.8832827 1.9393421 1.9617270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.24000 3865 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854950 -3.3853969 -3.3797206 -3.3796247 -3.3761822 -3.3761612 -2.0034125 -2.0033747 -2.0031814 -2.0031758 -2.0029175 -2.0029073 -2.0023870 -2.0023711 -2.0021576 -2.0020823 -1.4517915 -0.4100679 -0.4021540 -0.3642609 -0.2125087 -0.1992779 0.1892896 0.2007281 0.3215420 0.3317189 0.3547013 0.3929978 0.3951163 0.4059577 0.4140722 0.4349044 0.4700564 0.4770794 0.5018508 0.5106254 0.5673387 0.5773858 0.8112190 0.8751785 0.8800002 0.9478176 0.9831149 1.0183734 1.0894381 1.1477107 1.1703252 1.1760272 1.1932073 1.1968824 1.2087755 1.2158581 1.2395722 1.2472998 1.3147346 1.3732106 1.4013512 1.4370191 1.4971946 1.5119777 1.5960983 1.6099957 1.6689414 1.6906237 1.7593582 1.7938457 1.8248129 1.8354432 1.8936272 1.9367594 1.9550573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.24000 3866 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855068 -3.3855059 -3.3796157 -3.3796153 -3.3761712 -3.3761708 -2.0034061 -2.0033772 -2.0031766 -2.0031711 -2.0029108 -2.0028984 -2.0024028 -2.0023736 -2.0021591 -2.0020717 -1.4516186 -0.4090771 -0.4038099 -0.3638610 -0.2122742 -0.1985257 0.1866489 0.2016313 0.3207864 0.3300839 0.3554351 0.3933171 0.3953982 0.4072049 0.4134305 0.4399001 0.4729215 0.4761925 0.4920567 0.5030647 0.5667953 0.5734833 0.8102347 0.8748171 0.8936625 0.9506386 0.9941770 1.0252753 1.0815219 1.1386367 1.1716670 1.1775810 1.1917381 1.1960605 1.2101724 1.2165296 1.2287707 1.2460640 1.3172066 1.3735235 1.4197651 1.4476411 1.5090077 1.5198416 1.6019747 1.6370311 1.6539457 1.6754039 1.7564206 1.7907485 1.8128228 1.8165209 1.9082299 1.9367681 1.9572997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.24000 3867 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855725 -3.3855140 -3.3796090 -3.3795505 -3.3761769 -3.3761643 -2.0033928 -2.0033728 -2.0031787 -2.0031697 -2.0029010 -2.0028852 -2.0023946 -2.0023533 -2.0021563 -2.0020601 -1.4515138 -0.4079633 -0.4053072 -0.3636289 -0.2122040 -0.1980089 0.1850585 0.2022954 0.3204033 0.3288505 0.3558735 0.3934849 0.3952059 0.4076312 0.4132834 0.4470398 0.4701303 0.4775277 0.4858435 0.4977570 0.5665088 0.5711022 0.8095918 0.8744859 0.9075081 0.9433618 1.0082538 1.0309456 1.0721097 1.1330149 1.1699960 1.1830549 1.1901084 1.1936402 1.2113820 1.2165383 1.2225058 1.2454776 1.3187260 1.3735751 1.4359088 1.4515980 1.5149209 1.5272517 1.6092393 1.6350384 1.6597060 1.6680518 1.7579653 1.7890251 1.7947093 1.8044675 1.9203748 1.9393988 1.9661795 1.9963814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.24000 3868 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855945 -3.3855163 -3.3796073 -3.3795293 -3.3761791 -3.3761622 -2.0033856 -2.0033798 -2.0031737 -2.0031725 -2.0029125 -2.0028783 -2.0023986 -2.0023540 -2.0021804 -2.0020531 -1.4514787 -0.4069277 -0.4064684 -0.3635530 -0.2121925 -0.1978257 0.1845272 0.2025386 0.3203015 0.3283810 0.3560185 0.3935378 0.3951017 0.4076666 0.4132799 0.4519870 0.4656679 0.4788907 0.4843214 0.4955624 0.5664201 0.5702984 0.8093690 0.8743618 0.9157294 0.9367556 1.0156234 1.0329453 1.0667836 1.1311183 1.1699831 1.1857877 1.1888358 1.1915755 1.2115722 1.2166222 1.2206765 1.2451848 1.3192070 1.3735446 1.4470404 1.4475922 1.5170076 1.5299298 1.6176813 1.6229415 1.6631605 1.6701279 1.7637795 1.7795515 1.7894285 1.8014891 1.9244777 1.9415183 1.9732424 1.9927639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.24000 3869 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849209 -3.3849150 -3.3800753 -3.3800698 -3.3767167 -3.3756708 -2.0032505 -2.0031898 -2.0031681 -2.0031564 -2.0031552 -2.0030694 -2.0022816 -2.0022493 -2.0021828 -2.0021287 -1.4604959 -0.4033815 -0.3659033 -0.3573020 -0.3011094 -0.1823843 0.2062492 0.2948742 0.3082107 0.3102328 0.3542046 0.3719649 0.3774971 0.4561025 0.4582301 0.4946010 0.5107296 0.5108877 0.5500827 0.6206975 0.6801486 0.7171995 0.7189308 0.8188652 0.8535879 0.8959319 0.9239594 0.9542939 0.9835666 0.9852089 1.0866295 1.1230722 1.1315939 1.1562083 1.1590837 1.1888063 1.1945389 1.2178619 1.2528601 1.2594832 1.3036426 1.3876374 1.3997352 1.4701430 1.5641116 1.5931663 1.5988567 1.6071950 1.6302514 1.6747022 1.8105567 1.9047239 1.9438683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1204.524 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.941 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.94000 0.24000 3870 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849830 -3.3849108 -3.3800785 -3.3800070 -3.3767235 -3.3756650 -2.0032525 -2.0031915 -2.0031791 -2.0031602 -2.0031570 -2.0030917 -2.0022727 -2.0022575 -2.0021883 -2.0021360 -1.4606066 -0.4039804 -0.3627095 -0.3578609 -0.3035815 -0.1818578 0.2044330 0.2951560 0.3085233 0.3105738 0.3532364 0.3741198 0.3786870 0.4563979 0.4575270 0.4954443 0.5124166 0.5148557 0.5468170 0.6224512 0.6805627 0.7164454 0.7229272 0.8122712 0.8569983 0.8909701 0.9224168 0.9568555 0.9723908 0.9875767 1.0925844 1.1182538 1.1339899 1.1561310 1.1702706 1.1880231 1.1947700 1.2149181 1.2507508 1.2550049 1.3020993 1.3911467 1.4153053 1.4612518 1.5628744 1.5784452 1.5976685 1.6013356 1.6199859 1.6703590 1.8179845 1.9110252 1.9492989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.24000 3871 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850058 -3.3849085 -3.3800802 -3.3799849 -3.3767258 -3.3756634 -2.0032495 -2.0032230 -2.0031837 -2.0031596 -2.0031588 -2.0031044 -2.0022835 -2.0022605 -2.0021935 -2.0021352 -1.4606437 -0.4041817 -0.3610660 -0.3585832 -0.3044463 -0.1816800 0.2038199 0.2952143 0.3084998 0.3108586 0.3529028 0.3745553 0.3793831 0.4566356 0.4571464 0.4957330 0.5129589 0.5164813 0.5454446 0.6230555 0.6806039 0.7159427 0.7248367 0.8096742 0.8585158 0.8891369 0.9221398 0.9588988 0.9669456 0.9885591 1.0959323 1.1142379 1.1353770 1.1559540 1.1795229 1.1840188 1.1934886 1.2140572 1.2503754 1.2530437 1.3015665 1.3912708 1.4250238 1.4556567 1.5621757 1.5726877 1.5960563 1.5995429 1.6175078 1.6689444 1.8205999 1.9134438 1.9520916 1.9966035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 900.674 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.16000 0.26000 3872 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850884 -3.3829437 -3.3820761 -3.3799498 -3.3765077 -3.3758619 -2.0032687 -2.0032647 -2.0031905 -2.0031511 -2.0031212 -2.0030470 -2.0023071 -2.0022731 -2.0021598 -2.0021107 -1.4571161 -0.4036139 -0.3847865 -0.3705064 -0.2524664 -0.1960148 0.2304329 0.2772552 0.2913760 0.3205270 0.3268045 0.3701964 0.3778369 0.4434708 0.4548543 0.4711084 0.4715103 0.4773115 0.5689734 0.5841825 0.6369347 0.6633774 0.7822810 0.8356184 0.8780440 0.8905565 0.9484870 0.9655918 1.0045901 1.0582225 1.0748181 1.1128918 1.1392954 1.1665851 1.1996287 1.2047902 1.2412052 1.2631209 1.2776878 1.2851911 1.3163205 1.3552636 1.4141973 1.4354441 1.4887578 1.6384871 1.6925287 1.7623956 1.7646241 1.8113864 1.8150000 1.8502567 1.8691776 1.9269439 1.9895629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.18000 0.26000 3873 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851257 -3.3826050 -3.3824227 -3.3799211 -3.3764736 -3.3758941 -2.0033007 -2.0032857 -2.0031989 -2.0031703 -2.0031091 -2.0030417 -2.0023117 -2.0022824 -2.0021657 -2.0021152 -1.4565577 -0.4063665 -0.3821117 -0.3733574 -0.2467007 -0.1974976 0.2257510 0.2717081 0.2912518 0.3241331 0.3302261 0.3680857 0.3809645 0.4390910 0.4505618 0.4677387 0.4685207 0.4753163 0.5681078 0.5802025 0.6313953 0.6560842 0.7875355 0.8374418 0.8710791 0.8990448 0.9404840 0.9537366 1.0121819 1.0658783 1.0967571 1.1300270 1.1455482 1.1716819 1.2037877 1.2140302 1.2480356 1.2637294 1.2835968 1.2884108 1.3242058 1.3626448 1.4162186 1.4192724 1.4716340 1.6459195 1.6940796 1.7445488 1.7776086 1.8110931 1.8380997 1.8671652 1.8791090 1.9324127 1.9857100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.20000 0.26000 3874 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851640 -3.3827743 -3.3822611 -3.3798924 -3.3764383 -3.3759263 -2.0033151 -2.0032969 -2.0031951 -2.0031732 -2.0030957 -2.0030317 -2.0023244 -2.0023083 -2.0021674 -2.0021174 -1.4559924 -0.4087077 -0.3795134 -0.3762277 -0.2412014 -0.1987959 0.2204691 0.2617647 0.2965797 0.3277871 0.3340544 0.3656899 0.3839667 0.4343314 0.4458212 0.4636965 0.4658333 0.4744091 0.5665416 0.5758721 0.6270326 0.6471944 0.7907009 0.8433339 0.8625099 0.9100540 0.9262165 0.9465935 1.0245525 1.0761512 1.1180969 1.1461154 1.1531857 1.1787808 1.2059826 1.2192417 1.2474344 1.2716960 1.2875892 1.2960422 1.3314081 1.3721858 1.4013105 1.4215492 1.4568743 1.6529492 1.6902052 1.7319720 1.7847548 1.8106240 1.8527170 1.8790338 1.9018637 1.9428488 1.9815316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.22000 0.26000 3875 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852010 -3.3831259 -3.3819175 -3.3798625 -3.3764029 -3.3759585 -2.0033202 -2.0033022 -2.0031957 -2.0031703 -2.0030703 -2.0029972 -2.0023279 -2.0023060 -2.0021603 -2.0021081 -1.4554292 -0.4106042 -0.3794182 -0.3767298 -0.2360252 -0.1998910 0.2152652 0.2513751 0.3028667 0.3313014 0.3381525 0.3633159 0.3867100 0.4294532 0.4409116 0.4592359 0.4635678 0.4741727 0.5636426 0.5717474 0.6234984 0.6365399 0.7938679 0.8510657 0.8552731 0.9091764 0.9210943 0.9452498 1.0394954 1.0878762 1.1369867 1.1571930 1.1631427 1.1899570 1.2074744 1.2192851 1.2459177 1.2764517 1.2947047 1.3052083 1.3356763 1.3832345 1.3911302 1.4249089 1.4460668 1.6568963 1.6793888 1.7310396 1.7868815 1.8125068 1.8536674 1.8974158 1.9212971 1.9531395 1.9790035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.26000 3876 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834720 -3.3815802 -3.3798335 -3.3763678 -3.3759904 -2.0033267 -2.0033123 -2.0031891 -2.0031715 -2.0030440 -2.0029936 -2.0023326 -2.0023072 -2.0021535 -2.0021020 -1.4548770 -0.4120481 -0.3822771 -0.3744354 -0.2312181 -0.2007831 0.2105548 0.2413297 0.3089695 0.3344658 0.3421085 0.3615747 0.3890607 0.4246726 0.4360729 0.4546081 0.4618238 0.4743116 0.5587129 0.5685747 0.6197699 0.6247687 0.7983742 0.8484212 0.8594212 0.8971883 0.9262299 0.9506572 1.0556390 1.1006555 1.1508811 1.1672515 1.1706302 1.2000594 1.2097778 1.2164901 1.2471532 1.2761110 1.3017027 1.3143445 1.3371047 1.3845795 1.3973012 1.4296584 1.4424221 1.6479173 1.6771944 1.7364934 1.7847631 1.8161243 1.8531165 1.9018909 1.9319210 1.9604141 1.9825224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 899.899 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.26000 0.26000 3877 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852751 -3.3838083 -3.3812536 -3.3798052 -3.3763345 -3.3760211 -2.0033400 -2.0033230 -2.0031852 -2.0031693 -2.0030247 -2.0029784 -2.0023387 -2.0023053 -2.0021478 -2.0020961 -1.4543442 -0.4130473 -0.3851530 -0.3722918 -0.2268178 -0.2014830 0.2065978 0.2318824 0.3143989 0.3369757 0.3450809 0.3616350 0.3909016 0.4201595 0.4315189 0.4500226 0.4607122 0.4746644 0.5522646 0.5659030 0.6102414 0.6174838 0.8040025 0.8449485 0.8624467 0.8924511 0.9284160 0.9614910 1.0720541 1.1139345 1.1596643 1.1752780 1.1777128 1.1959605 1.2112343 1.2220435 1.2523444 1.2738587 1.3072693 1.3194867 1.3385516 1.3832536 1.4087965 1.4392966 1.4478360 1.6313167 1.6830705 1.7431381 1.7810147 1.8191050 1.8501211 1.8929954 1.9370016 1.9573177 1.9824119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.26000 3878 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853096 -3.3841288 -3.3809433 -3.3797786 -3.3763034 -3.3760504 -2.0033588 -2.0033423 -2.0031883 -2.0031728 -2.0029949 -2.0029623 -2.0023405 -2.0023052 -2.0021552 -2.0020844 -1.4538393 -0.4136215 -0.3879553 -0.3703899 -0.2228632 -0.2020026 0.2035390 0.2231685 0.3188272 0.3382759 0.3466664 0.3644924 0.3921633 0.4160430 0.4274247 0.4456682 0.4602978 0.4751234 0.5450714 0.5627077 0.5975139 0.6126178 0.8093413 0.8447118 0.8611018 0.8950628 0.9316226 0.9741018 1.0877570 1.1267486 1.1651746 1.1777248 1.1798090 1.1935636 1.2093379 1.2258991 1.2608614 1.2727416 1.3134263 1.3204568 1.3374920 1.3885298 1.4168814 1.4557978 1.4604721 1.6159350 1.6899248 1.7469844 1.7797642 1.8161129 1.8421065 1.8857463 1.9385520 1.9448566 1.9761668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1327.550 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.30000 0.26000 3879 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844274 -3.3806542 -3.3797537 -3.3762738 -3.3760777 -2.0033647 -2.0033569 -2.0031886 -2.0031752 -2.0029850 -2.0029553 -2.0023445 -2.0023090 -2.0021540 -2.0020793 -1.4533697 -0.4138006 -0.3906529 -0.3687516 -0.2194073 -0.2023354 0.2014262 0.2152841 0.3219903 0.3379978 0.3479290 0.3695151 0.3928746 0.4124103 0.4238970 0.4417401 0.4606260 0.4756165 0.5375497 0.5577467 0.5863206 0.6068185 0.8130301 0.8465339 0.8619581 0.8998004 0.9379465 0.9866509 1.1015465 1.1364292 1.1646851 1.1763920 1.1792978 1.1988653 1.2063932 1.2247006 1.2626435 1.2789316 1.3122427 1.3237192 1.3400093 1.3991075 1.4236069 1.4737311 1.4804306 1.6042488 1.6952242 1.7458746 1.7832627 1.8001630 1.8383947 1.8808327 1.9230595 1.9433356 1.9772865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.26000 3880 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853712 -3.3847009 -3.3803913 -3.3797309 -3.3762469 -3.3761028 -2.0033927 -2.0033642 -2.0031923 -2.0031751 -2.0029770 -2.0029529 -2.0023637 -2.0023234 -2.0021592 -2.0020899 -1.4529425 -0.4136220 -0.3932247 -0.3673801 -0.2165323 -0.2024397 0.2002033 0.2083183 0.3236766 0.3367984 0.3493933 0.3755667 0.3931674 0.4093285 0.4209478 0.4384322 0.4616892 0.4760825 0.5298846 0.5497028 0.5785074 0.6001239 0.8149853 0.8485133 0.8678629 0.9053277 0.9473180 0.9979371 1.1103410 1.1392173 1.1644471 1.1766283 1.1803514 1.2006027 1.2057538 1.2214958 1.2592511 1.2849141 1.3015763 1.3356658 1.3487202 1.4083872 1.4343123 1.4878813 1.5074353 1.5972243 1.6969121 1.7425060 1.7728201 1.7946153 1.8372524 1.8758132 1.9026435 1.9442195 1.9859887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.26000 3881 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3849430 -3.3801581 -3.3797102 -3.3762230 -3.3761252 -2.0034211 -2.0033600 -2.0031881 -2.0031810 -2.0029521 -2.0029417 -2.0023839 -2.0023517 -2.0021652 -2.0020947 -1.4525642 -0.4131277 -0.3956575 -0.3662656 -0.2143431 -0.2022386 0.1995516 0.2025308 0.3239166 0.3354948 0.3508384 0.3818204 0.3932559 0.4069422 0.4185143 0.4360064 0.4634493 0.4764574 0.5221393 0.5389597 0.5740692 0.5930419 0.8155566 0.8525454 0.8744797 0.9137153 0.9583569 1.0067142 1.1090693 1.1429543 1.1676818 1.1714144 1.1850503 1.1989003 1.2080431 1.2178918 1.2548743 1.2772366 1.3011135 1.3500549 1.3597385 1.4145042 1.4504949 1.4988600 1.5372578 1.5951024 1.6934741 1.7346732 1.7553379 1.8000310 1.8350951 1.8711636 1.8852423 1.9434918 1.9953201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.26000 3882 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854192 -3.3851507 -3.3799575 -3.3796919 -3.3762018 -3.3761442 -2.0034248 -2.0033567 -2.0031832 -2.0031772 -2.0029297 -2.0029276 -2.0023762 -2.0023561 -2.0021602 -2.0020879 -1.4522402 -0.4123624 -0.3979440 -0.3653892 -0.2129044 -0.2016848 0.1966566 0.2005933 0.3231792 0.3342453 0.3521046 0.3873986 0.3933384 0.4055595 0.4165109 0.4348413 0.4658175 0.4766559 0.5142153 0.5273874 0.5716058 0.5862009 0.8151012 0.8599006 0.8784989 0.9258564 0.9695092 1.0118739 1.1026192 1.1507355 1.1603146 1.1737285 1.1891439 1.1974638 1.2088363 1.2156283 1.2509397 1.2630725 1.3059380 1.3664493 1.3702932 1.4209008 1.4686540 1.5064717 1.5682730 1.5968720 1.6857308 1.7154700 1.7521061 1.8004713 1.8337926 1.8577551 1.8825905 1.9415711 1.9774069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.26000 3883 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854381 -3.3853213 -3.3797927 -3.3796777 -3.3761846 -3.3761598 -2.0034139 -2.0033666 -2.0031817 -2.0031752 -2.0029303 -2.0029211 -2.0023761 -2.0023638 -2.0021609 -2.0020851 -1.4519752 -0.4113699 -0.4000835 -0.3647279 -0.2121392 -0.2008635 0.1927099 0.2011062 0.3221286 0.3328942 0.3531391 0.3910825 0.3935678 0.4056163 0.4149195 0.4354912 0.4686362 0.4765227 0.5058171 0.5167142 0.5701316 0.5801798 0.8141396 0.8701537 0.8803286 0.9386792 0.9795262 1.0141944 1.0968964 1.1475348 1.1623791 1.1743806 1.1909883 1.1960054 1.2079580 1.2155731 1.2472594 1.2498446 1.3102366 1.3766733 1.3853174 1.4294458 1.4853611 1.5115361 1.5950280 1.6047364 1.6743999 1.6964693 1.7524626 1.7969174 1.8303288 1.8418421 1.8891496 1.9378005 1.9619135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1973.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.26000 3884 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854518 -3.3854516 -3.3796672 -3.3796666 -3.3761714 -3.3761711 -2.0033944 -2.0033694 -2.0031798 -2.0031708 -2.0029125 -2.0029099 -2.0023931 -2.0023679 -2.0021593 -2.0020743 -1.4517731 -0.4101899 -0.4020778 -0.3642575 -0.2118336 -0.1999869 0.1896493 0.2018914 0.3212410 0.3314501 0.3539266 0.3924393 0.3939185 0.4067621 0.4138349 0.4385452 0.4713821 0.4759002 0.4971298 0.5081130 0.5692262 0.5754017 0.8131306 0.8793459 0.8842827 0.9458346 0.9893021 1.0170545 1.0906877 1.1399400 1.1702358 1.1725674 1.1903196 1.1947194 1.2085490 1.2160744 1.2364623 1.2465579 1.3135192 1.3803115 1.4043317 1.4388007 1.4975427 1.5155755 1.6020998 1.6306047 1.6604358 1.6834347 1.7533715 1.7939699 1.8192766 1.8278238 1.8996880 1.9329904 1.9569764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 710.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.26000 3885 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855396 -3.3854614 -3.3796591 -3.3795821 -3.3761794 -3.3761625 -2.0034007 -2.0033718 -2.0031790 -2.0031699 -2.0029107 -2.0028984 -2.0023946 -2.0023620 -2.0021574 -2.0020679 -1.4516367 -0.4088601 -0.4039268 -0.3639572 -0.2117609 -0.1992770 0.1875921 0.2025955 0.3207055 0.3301528 0.3544577 0.3927496 0.3940360 0.4076690 0.4133313 0.4439508 0.4707423 0.4765487 0.4902146 0.5017282 0.5687065 0.5721100 0.8123476 0.8801841 0.8972770 0.9427243 1.0013598 1.0214726 1.0815748 1.1357330 1.1711759 1.1768687 1.1882595 1.1934581 1.2093945 1.2159889 1.2273359 1.2454413 1.3157037 1.3819437 1.4222686 1.4453559 1.5035857 1.5193199 1.6066066 1.6426457 1.6582715 1.6761986 1.7568613 1.7929147 1.8061310 1.8107191 1.9112217 1.9306162 1.9605194 1.9950414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 635.216 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.44000 0.26000 3886 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855840 -3.3854664 -3.3796554 -3.3795385 -3.3761830 -3.3761587 -2.0033904 -2.0033788 -2.0031777 -2.0031672 -2.0029162 -2.0028891 -2.0024005 -2.0023549 -2.0021812 -2.0020586 -1.4515680 -0.4074569 -0.4055823 -0.3638113 -0.2117629 -0.1988857 0.1865605 0.2030048 0.3204927 0.3293608 0.3547243 0.3927984 0.3940354 0.4079523 0.4132109 0.4498861 0.4660327 0.4784641 0.4871502 0.4978691 0.5684965 0.5704103 0.8119280 0.8802291 0.9095589 0.9341208 1.0116747 1.0247603 1.0730291 1.1338840 1.1722915 1.1806612 1.1862650 1.1916410 1.2095721 1.2158757 1.2227714 1.2449171 1.3167515 1.3825292 1.4367726 1.4451975 1.5057256 1.5213550 1.6103982 1.6354352 1.6649293 1.6784660 1.7664087 1.7861138 1.7958359 1.8002011 1.9194745 1.9294543 1.9699042 1.9847904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.26000 3887 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848784 -3.3848703 -3.3801211 -3.3801125 -3.3767061 -3.3756798 -2.0032473 -2.0031792 -2.0031616 -2.0031483 -2.0031339 -2.0030688 -2.0022702 -2.0022374 -2.0021783 -2.0021232 -1.4603320 -0.4029702 -0.3696373 -0.3570644 -0.2968026 -0.1838080 0.2096178 0.2934029 0.3077909 0.3100972 0.3556016 0.3681440 0.3766791 0.4556415 0.4594823 0.4933467 0.5069839 0.5077386 0.5541475 0.6182471 0.6761966 0.7139940 0.7181684 0.8260324 0.8504913 0.9029915 0.9312242 0.9508659 0.9876021 0.9917756 1.0799008 1.1193732 1.1285384 1.1544179 1.1566973 1.1872192 1.1930295 1.2238777 1.2571095 1.2647254 1.3069787 1.3791781 1.3917909 1.4742664 1.5654618 1.6084316 1.6091431 1.6135781 1.6466194 1.6835350 1.7967462 1.8941912 1.9310812 1.9965315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.636 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.26000 3888 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849610 -3.3848649 -3.3801242 -3.3800298 -3.3767152 -3.3756720 -2.0032407 -2.0031887 -2.0031710 -2.0031544 -2.0031477 -2.0030856 -2.0022667 -2.0022550 -2.0021861 -2.0021331 -1.4604764 -0.4037609 -0.3658998 -0.3576735 -0.2997332 -0.1831296 0.2072860 0.2941155 0.3079039 0.3104370 0.3543274 0.3711052 0.3781037 0.4560519 0.4586156 0.4944759 0.5093487 0.5119808 0.5502891 0.6213891 0.6753816 0.7139028 0.7216874 0.8192361 0.8544984 0.8977368 0.9271892 0.9535811 0.9770131 0.9936368 1.0854324 1.1149225 1.1343737 1.1538856 1.1634592 1.1871766 1.1945762 1.2199952 1.2546766 1.2602285 1.3054639 1.3822101 1.4088661 1.4654218 1.5639097 1.5885894 1.6054093 1.6113180 1.6338772 1.6781858 1.8060190 1.8977662 1.9377968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 828.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.94000 0.26000 3889 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850051 -3.3848607 -3.3801286 -3.3799865 -3.3767201 -3.3756683 -2.0032548 -2.0032183 -2.0031777 -2.0031596 -2.0031570 -2.0030953 -2.0022654 -2.0022572 -2.0021899 -2.0021394 -1.4605492 -0.4041617 -0.3631482 -0.3587691 -0.3012839 -0.1827842 0.2060959 0.2943677 0.3077877 0.3109196 0.3536605 0.3720866 0.3793632 0.4564059 0.4580101 0.4950422 0.5103715 0.5148757 0.5477378 0.6231273 0.6746006 0.7131076 0.7249055 0.8148099 0.8577749 0.8944598 0.9255667 0.9568233 0.9678579 0.9959013 1.0906526 1.1083665 1.1376537 1.1530025 1.1746944 1.1846302 1.1923138 1.2177546 1.2539726 1.2571008 1.3045631 1.3820244 1.4255171 1.4567037 1.5629266 1.5773158 1.5982991 1.6124335 1.6290507 1.6750229 1.8113739 1.8994210 1.9427378 1.9983863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.16000 0.28000 3890 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3827807 -3.3822425 -3.3799946 -3.3764846 -3.3758834 -2.0033059 -2.0032718 -2.0031932 -2.0031502 -2.0031113 -2.0030418 -2.0023119 -2.0022795 -2.0021632 -2.0021165 -1.4568141 -0.4072390 -0.3833434 -0.3698809 -0.2485662 -0.1976032 0.2289871 0.2738101 0.2923003 0.3215768 0.3284377 0.3677345 0.3804757 0.4402236 0.4531380 0.4691032 0.4695874 0.4759815 0.5708640 0.5801722 0.6364814 0.6581255 0.7810472 0.8404227 0.8753997 0.8905936 0.9517754 0.9660479 1.0013300 1.0571020 1.0889521 1.1200897 1.1349418 1.1735199 1.2005754 1.2089780 1.2507255 1.2624683 1.2798870 1.2863232 1.3180186 1.3635337 1.4142611 1.4280322 1.4812614 1.6362646 1.6948086 1.7524935 1.7775778 1.8113456 1.8270191 1.8554578 1.8718106 1.9349022 1.9838727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.18000 0.28000 3891 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850854 -3.3825924 -3.3824390 -3.3799652 -3.3764501 -3.3759157 -2.0033059 -2.0032884 -2.0031892 -2.0031686 -2.0030976 -2.0030382 -2.0023155 -2.0022876 -2.0021677 -2.0021142 -1.4562636 -0.4097558 -0.3806827 -0.3727019 -0.2430765 -0.1989711 0.2239093 0.2662139 0.2951186 0.3249292 0.3321746 0.3655695 0.3836012 0.4356159 0.4486018 0.4661539 0.4663110 0.4745220 0.5690462 0.5767498 0.6307967 0.6505072 0.7845775 0.8439180 0.8674590 0.9031388 0.9378777 0.9591314 1.0098963 1.0665351 1.1087843 1.1343449 1.1458350 1.1779680 1.2033448 1.2167582 1.2483751 1.2719130 1.2838355 1.2910613 1.3254572 1.3725550 1.4110747 1.4203511 1.4647718 1.6422337 1.6969649 1.7355447 1.7890092 1.8085684 1.8486266 1.8694894 1.8844748 1.9390639 1.9806439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.20000 0.28000 3892 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851230 -3.3829442 -3.3820946 -3.3799352 -3.3764148 -3.3759481 -2.0033099 -2.0032915 -2.0031888 -2.0031680 -2.0030771 -2.0030014 -2.0023157 -2.0022887 -2.0021623 -2.0021050 -1.4557109 -0.4118224 -0.3781754 -0.3755260 -0.2378655 -0.2001559 0.2186736 0.2565338 0.3006903 0.3282880 0.3362040 0.3633083 0.3864955 0.4307836 0.4438037 0.4621699 0.4638621 0.4739365 0.5659319 0.5733807 0.6263609 0.6410990 0.7875977 0.8502249 0.8596418 0.9145099 0.9233888 0.9547755 1.0225878 1.0782429 1.1256920 1.1470822 1.1599032 1.1843480 1.2054959 1.2186679 1.2449020 1.2788178 1.2896829 1.2990164 1.3311618 1.3832961 1.3995416 1.4256884 1.4517535 1.6479137 1.6904664 1.7268125 1.7956927 1.8071422 1.8584469 1.8809340 1.9049073 1.9441019 1.9780685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.22000 0.28000 3893 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851603 -3.3832944 -3.3817531 -3.3799057 -3.3763799 -3.3759801 -2.0033204 -2.0032988 -2.0031885 -2.0031665 -2.0030465 -2.0029918 -2.0023143 -2.0022941 -2.0021520 -2.0020999 -1.4551647 -0.4134212 -0.3787087 -0.3754938 -0.2329772 -0.2011547 0.2137751 0.2467029 0.3066813 0.3314663 0.3402565 0.3613645 0.3890256 0.4259693 0.4389631 0.4578434 0.4619334 0.4738680 0.5610662 0.5704729 0.6227115 0.6300094 0.7918035 0.8518787 0.8582338 0.9050934 0.9300617 0.9539475 1.0375709 1.0911006 1.1375372 1.1608143 1.1710527 1.1940709 1.2069203 1.2153349 1.2436298 1.2792950 1.2957152 1.3090131 1.3340428 1.3885677 1.4008147 1.4314474 1.4451627 1.6510979 1.6762958 1.7294386 1.7946708 1.8110857 1.8561456 1.8923822 1.9154585 1.9514203 1.9793693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1174.869 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.24000 0.28000 3894 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851969 -3.3836361 -3.3814204 -3.3798774 -3.3763457 -3.3760113 -2.0033347 -2.0033272 -2.0031859 -2.0031678 -2.0030304 -2.0029821 -2.0023335 -2.0023012 -2.0021610 -2.0020982 -1.4546336 -0.4145518 -0.3815850 -0.3733188 -0.2284436 -0.2019802 0.2095191 0.2372627 0.3122917 0.3341920 0.3437391 0.3605793 0.3910624 0.4213787 0.4342873 0.4534441 0.4606281 0.4740940 0.5548212 0.5677105 0.6173321 0.6196308 0.7976947 0.8468097 0.8626477 0.8966875 0.9360479 0.9601986 1.0536853 1.1045847 1.1459698 1.1732020 1.1772093 1.1972940 1.2107495 1.2144443 1.2443669 1.2776241 1.2996567 1.3159252 1.3364769 1.3862339 1.4138823 1.4393050 1.4481208 1.6433894 1.6713479 1.7357161 1.7891187 1.8174200 1.8477709 1.8898611 1.9222286 1.9547654 1.9858562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.26000 0.28000 3895 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839648 -3.3811016 -3.3798499 -3.3763134 -3.3760417 -2.0033512 -2.0033399 -2.0031881 -2.0031709 -2.0030183 -2.0029781 -2.0023417 -2.0023068 -2.0021611 -2.0020953 -1.4541258 -0.4152268 -0.3844753 -0.3713353 -0.2242932 -0.2026522 0.2060840 0.2284386 0.3171168 0.3360377 0.3459279 0.3621026 0.3925044 0.4171694 0.4299606 0.4491664 0.4600275 0.4744775 0.5477882 0.5644205 0.6051336 0.6153359 0.8044985 0.8440553 0.8618872 0.8970302 0.9377852 0.9723002 1.0700276 1.1181063 1.1525927 1.1778443 1.1802341 1.1931133 1.2087735 1.2237242 1.2492212 1.2754508 1.3039639 1.3189749 1.3363779 1.3878066 1.4258099 1.4524928 1.4594700 1.6279251 1.6761644 1.7414901 1.7834614 1.8174412 1.8365540 1.8830489 1.9308733 1.9460428 1.9816258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.28000 3896 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3842749 -3.3808011 -3.3798232 -3.3762825 -3.3760701 -2.0033613 -2.0033416 -2.0031877 -2.0031696 -2.0029877 -2.0029617 -2.0023295 -2.0023003 -2.0021539 -2.0020811 -1.4536490 -0.4154692 -0.3873100 -0.3696071 -0.2205624 -0.2031802 0.2035531 0.2203647 0.3208673 0.3365694 0.3471738 0.3660457 0.3933325 0.4134585 0.4261254 0.4452118 0.4601813 0.4749304 0.5403540 0.5597905 0.5938349 0.6102639 0.8105510 0.8445080 0.8594826 0.9026992 0.9400110 0.9856539 1.0857493 1.1303067 1.1566853 1.1715420 1.1799929 1.1974743 1.2069045 1.2253696 1.2582332 1.2752070 1.3101840 1.3177062 1.3342209 1.3968470 1.4333426 1.4721508 1.4758501 1.6139221 1.6828959 1.7435633 1.7809607 1.7985231 1.8376742 1.8762684 1.9296800 1.9413520 1.9783652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.28000 3897 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852970 -3.3845610 -3.3805246 -3.3797993 -3.3762541 -3.3760965 -2.0033769 -2.0033562 -2.0031916 -2.0031720 -2.0029800 -2.0029549 -2.0023423 -2.0023083 -2.0021577 -2.0020827 -1.4532103 -0.4153112 -0.3900632 -0.3681462 -0.2173174 -0.2035410 0.2019103 0.2131400 0.3232746 0.3359977 0.3483677 0.3713679 0.3936406 0.4103144 0.4228518 0.4417615 0.4610810 0.4753697 0.5327346 0.5528956 0.5850352 0.6041390 0.8145794 0.8465009 0.8614332 0.9091521 0.9450337 0.9979678 1.0993080 1.1369831 1.1552976 1.1712905 1.1767121 1.2012138 1.2056374 1.2233715 1.2606299 1.2810550 1.3052810 1.3219853 1.3386969 1.4096181 1.4391512 1.4883832 1.5005671 1.6040584 1.6887509 1.7404037 1.7703585 1.7869423 1.8396171 1.8708176 1.9118987 1.9475567 1.9826679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.28000 3898 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853247 -3.3848198 -3.3802760 -3.3797775 -3.3762290 -3.3761202 -2.0034091 -2.0033612 -2.0031924 -2.0031749 -2.0029613 -2.0029447 -2.0023679 -2.0023276 -2.0021636 -2.0020892 -1.4528164 -0.4147912 -0.3927177 -0.3669473 -0.2146756 -0.2036512 0.2010114 0.2068946 0.3241624 0.3351339 0.3495989 0.3771656 0.3936249 0.4078165 0.4201240 0.4390278 0.4626766 0.4757313 0.5250386 0.5436388 0.5792587 0.5972557 0.8166671 0.8488563 0.8685962 0.9155027 0.9532742 1.0075474 1.1071474 1.1365987 1.1582580 1.1691293 1.1772811 1.2009591 1.2074783 1.2203164 1.2573843 1.2851032 1.2953133 1.3352085 1.3477023 1.4209399 1.4472982 1.5004103 1.5297545 1.5992728 1.6916209 1.7330168 1.7486557 1.7920233 1.8363804 1.8706651 1.8933704 1.9483996 1.9943775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.28000 3899 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853487 -3.3850446 -3.3800583 -3.3797583 -3.3762062 -3.3761410 -2.0034206 -2.0033647 -2.0031868 -2.0031763 -2.0029405 -2.0029329 -2.0023714 -2.0023475 -2.0021625 -2.0020882 -1.4524729 -0.4139524 -0.3952625 -0.3659937 -0.2127943 -0.2033766 0.1999352 0.2024490 0.3237745 0.3343812 0.3507089 0.3827088 0.3935136 0.4061522 0.4178739 0.4373041 0.4648542 0.4759315 0.5172713 0.5331812 0.5757464 0.5901943 0.8172312 0.8537862 0.8764521 0.9231188 0.9636395 1.0126301 1.1062634 1.1415517 1.1578864 1.1650330 1.1828803 1.2000195 1.2091126 1.2175059 1.2530118 1.2728882 1.2997756 1.3510764 1.3590349 1.4276445 1.4601002 1.5084201 1.5605757 1.5990188 1.6892064 1.7160140 1.7412529 1.7961734 1.8313972 1.8684897 1.8817005 1.9461683 1.9954148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.28000 3900 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852342 -3.3798748 -3.3797422 -3.3761867 -3.3761582 -2.0033961 -2.0033569 -2.0031791 -2.0031669 -2.0029289 -2.0029244 -2.0023662 -2.0023539 -2.0021603 -2.0020767 -1.4521850 -0.4128401 -0.3976913 -0.3652623 -0.2117400 -0.2026653 0.1963712 0.2019434 0.3227819 0.3335625 0.3516365 0.3871565 0.3934461 0.4056218 0.4160294 0.4369709 0.4674429 0.4758607 0.5093791 0.5229420 0.5735620 0.5835899 0.8167775 0.8619992 0.8820931 0.9324080 0.9746398 1.0128094 1.1027937 1.1456202 1.1541478 1.1676070 1.1867718 1.1985591 1.2089370 1.2159603 1.2492723 1.2589095 1.3052847 1.3688406 1.3705884 1.4318657 1.4745089 1.5127742 1.5898920 1.6028678 1.6801447 1.6994258 1.7426086 1.7964102 1.8288236 1.8528484 1.8861914 1.9416978 1.9752333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.28000 3901 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853850 -3.3853850 -3.3797297 -3.3797295 -3.3761718 -3.3761715 -2.0033873 -2.0033601 -2.0031780 -2.0031690 -2.0029186 -2.0029164 -2.0023755 -2.0023649 -2.0021594 -2.0020754 -1.4519566 -0.4114990 -0.4000008 -0.3647277 -0.2113350 -0.2017009 0.1929947 0.2024883 0.3217865 0.3325239 0.3523765 0.3897892 0.3934681 0.4063069 0.4145919 0.4384865 0.4699795 0.4754581 0.5015282 0.5139756 0.5721527 0.5779990 0.8159095 0.8726449 0.8856120 0.9402249 0.9850918 1.0112795 1.0981702 1.1401593 1.1620106 1.1688505 1.1874334 1.1965907 1.2080813 1.2157798 1.2444843 1.2480818 1.3095014 1.3797928 1.3879728 1.4361753 1.4863663 1.5144427 1.6001325 1.6243071 1.6670067 1.6894473 1.7467009 1.7945580 1.8243720 1.8375350 1.8938317 1.9337879 1.9625646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.28000 3902 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854949 -3.3853969 -3.3797203 -3.3796246 -3.3761818 -3.3761610 -2.0033992 -2.0033698 -2.0031814 -2.0031706 -2.0029117 -2.0029109 -2.0023962 -2.0023685 -2.0021598 -2.0020734 -1.4517912 -0.4099749 -0.4021838 -0.3643659 -0.2112747 -0.2007872 0.1905263 0.2031396 0.3210894 0.3313950 0.3529205 0.3908361 0.3935231 0.4074564 0.4136308 0.4420963 0.4703715 0.4758236 0.4947763 0.5068043 0.5712400 0.5738244 0.8150687 0.8822848 0.8904457 0.9410642 0.9952087 1.0124784 1.0899880 1.1378011 1.1674859 1.1714148 1.1858200 1.1946143 1.2081608 1.2154474 1.2342849 1.2456191 1.3123812 1.3858029 1.4070621 1.4406317 1.4927906 1.5147013 1.6017712 1.6455256 1.6593909 1.6843019 1.7532495 1.7929903 1.8135182 1.8241072 1.9024719 1.9256566 1.9592906 1.9958195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.28000 3903 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855608 -3.3854047 -3.3797145 -3.3795605 -3.3761876 -3.3761543 -2.0033984 -2.0033707 -2.0031766 -2.0031646 -2.0029201 -2.0029095 -2.0023949 -2.0023653 -2.0021617 -2.0020693 -1.4516910 -0.4083342 -0.4042060 -0.3641572 -0.2113227 -0.2001570 0.1890362 0.2036323 0.3207390 0.3304874 0.3532568 0.3911167 0.3935639 0.4081921 0.4131760 0.4471131 0.4669162 0.4776884 0.4907732 0.5017482 0.5705826 0.5714083 0.8144933 0.8850646 0.9018403 0.9339497 1.0051110 1.0154067 1.0807006 1.1368696 1.1705147 1.1760744 1.1841536 1.1923990 1.2084168 1.2151600 1.2269240 1.2447410 1.3140990 1.3889634 1.4241769 1.4423451 1.4941976 1.5143199 1.6023727 1.6453514 1.6660699 1.6868266 1.7637731 1.7922910 1.7986964 1.8117847 1.9107193 1.9208974 1.9629186 1.9842703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1214.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.44000 0.28000 3904 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855827 -3.3854072 -3.3797127 -3.3795388 -3.3761899 -3.3761523 -2.0033865 -2.0033788 -2.0031738 -2.0031735 -2.0029189 -2.0028980 -2.0023987 -2.0023581 -2.0021830 -2.0020580 -1.4516574 -0.4071018 -0.4055629 -0.3640891 -0.2113519 -0.1999343 0.1885384 0.2038141 0.3206437 0.3301357 0.3533705 0.3911590 0.3935811 0.4083927 0.4130681 0.4502740 0.4640550 0.4786219 0.4896796 0.4997610 0.5700846 0.5708748 0.8142906 0.8855001 0.9101749 0.9270041 1.0101113 1.0164504 1.0763398 1.1363461 1.1740284 1.1758613 1.1842640 1.1908101 1.2081728 1.2151411 1.2244415 1.2444288 1.3146430 1.3898953 1.4350092 1.4388940 1.4941195 1.5139300 1.6025823 1.6436969 1.6674096 1.6911315 1.7780002 1.7815224 1.7927506 1.8068759 1.9159185 1.9177521 1.9715190 1.9730655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.28000 3905 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848280 -3.3848161 -3.3801771 -3.3801648 -3.3766941 -3.3756908 -2.0032478 -2.0031798 -2.0031636 -2.0031467 -2.0031369 -2.0030689 -2.0022728 -2.0022379 -2.0021796 -2.0021235 -1.4601368 -0.4023898 -0.3737009 -0.3567813 -0.2921993 -0.1853716 0.2134330 0.2912172 0.3078740 0.3100157 0.3572608 0.3635719 0.3756314 0.4550146 0.4609182 0.4918204 0.5029256 0.5043862 0.5585523 0.6143334 0.6737694 0.7104388 0.7181745 0.8309050 0.8488080 0.9093825 0.9409903 0.9472345 0.9889222 0.9996351 1.0750307 1.1153463 1.1221867 1.1538740 1.1591093 1.1848641 1.1910587 1.2298260 1.2609286 1.2691836 1.3097770 1.3720160 1.3834977 1.4776849 1.5671366 1.6175189 1.6204601 1.6258595 1.6640359 1.6922380 1.7838021 1.8854834 1.9185156 1.9795900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 900.674 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.486 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.90000 0.28000 3906 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849294 -3.3848102 -3.3801803 -3.3800625 -3.3767052 -3.3756810 -2.0032441 -2.0031852 -2.0031746 -2.0031482 -2.0031329 -2.0030687 -2.0022661 -2.0022420 -2.0021767 -2.0021320 -1.4603125 -0.4033602 -0.3695776 -0.3574321 -0.2954597 -0.1845539 0.2106513 0.2924806 0.3076485 0.3103294 0.3556998 0.3672851 0.3772591 0.4555714 0.4599249 0.4932308 0.5058830 0.5086101 0.5542439 0.6189642 0.6715957 0.7111783 0.7206504 0.8257384 0.8515162 0.9051975 0.9339587 0.9499369 0.9809767 0.9999566 1.0791709 1.1113439 1.1328197 1.1524734 1.1602596 1.1852417 1.1940321 1.2253955 1.2584877 1.2650952 1.3087443 1.3740896 1.4012193 1.4691201 1.5651926 1.5994448 1.6123400 1.6247101 1.6493809 1.6869110 1.7934146 1.8862313 1.9261091 1.9916618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.28000 3907 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849950 -3.3848033 -3.3801857 -3.3799974 -3.3767120 -3.3756750 -2.0032316 -2.0032034 -2.0031741 -2.0031537 -2.0031472 -2.0030862 -2.0022567 -2.0022536 -2.0021858 -2.0021225 -1.4604190 -0.4039547 -0.3661144 -0.3586788 -0.2975360 -0.1840505 0.2089354 0.2930758 0.3073432 0.3109225 0.3547088 0.3689072 0.3789466 0.4560803 0.4591158 0.4940930 0.5073658 0.5123106 0.5507394 0.6223275 0.6693140 0.7103574 0.7244522 0.8204238 0.8560395 0.9014780 0.9302352 0.9534596 0.9702511 1.0033677 1.0843881 1.1040923 1.1392422 1.1515094 1.1685047 1.1841263 1.1927264 1.2220974 1.2577872 1.2616059 1.3076714 1.3734009 1.4214627 1.4598093 1.5642500 1.5840854 1.6030024 1.6262511 1.6423269 1.6831082 1.8011588 1.8858138 1.9324889 1.9983340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.28000 3908 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3848015 -3.3801874 -3.3799754 -3.3767141 -3.3756733 -2.0032464 -2.0032205 -2.0031778 -2.0031550 -2.0031411 -2.0030799 -2.0022645 -2.0022403 -2.0021795 -2.0021334 -1.4604548 -0.4041549 -0.3644060 -0.3596237 -0.2982502 -0.1838809 0.2083560 0.2932433 0.3072182 0.3111803 0.3543708 0.3693278 0.3796463 0.4563229 0.4587653 0.4943866 0.5078536 0.5137875 0.5493262 0.6235897 0.6683364 0.7100591 0.7259724 0.8183068 0.8581216 0.8999106 0.9291084 0.9562512 0.9647020 1.0046597 1.0880676 1.0995437 1.1409643 1.1509454 1.1770177 1.1814080 1.1895630 1.2210944 1.2580652 1.2598088 1.3073172 1.3732380 1.4325048 1.4533793 1.5629139 1.5794566 1.5986607 1.6268047 1.6404949 1.6816142 1.8040468 1.8856232 1.9348331 1.9973700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.16000 0.30000 3909 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849971 -3.3826173 -3.3824098 -3.3800478 -3.3764602 -3.3759060 -2.0033070 -2.0032747 -2.0031962 -2.0031496 -2.0030939 -2.0030326 -2.0023223 -2.0022711 -2.0021679 -2.0021084 -1.4565188 -0.4107756 -0.3818532 -0.3692027 -0.2448040 -0.1991729 0.2272575 0.2689417 0.2953034 0.3223438 0.3303738 0.3651012 0.3833075 0.4368692 0.4512995 0.4666577 0.4682852 0.4746199 0.5714757 0.5780056 0.6350449 0.6534631 0.7786647 0.8456175 0.8722056 0.8944048 0.9485193 0.9728412 0.9973332 1.0581795 1.0989817 1.1219361 1.1397362 1.1791184 1.2003627 1.2129600 1.2495916 1.2720451 1.2803592 1.2878953 1.3201805 1.3713469 1.4182314 1.4219294 1.4726934 1.6321722 1.6993190 1.7406185 1.7872334 1.8107610 1.8375513 1.8636119 1.8767210 1.9393313 1.9798796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.18000 0.30000 3910 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850347 -3.3827614 -3.3822736 -3.3800180 -3.3764255 -3.3759388 -2.0033134 -2.0032935 -2.0031937 -2.0031632 -2.0030821 -2.0030118 -2.0023046 -2.0022714 -2.0021624 -2.0021112 -1.4559809 -0.4130156 -0.3792500 -0.3720001 -0.2396123 -0.2004259 0.2220880 0.2607861 0.2993338 0.3254914 0.3342868 0.3630138 0.3863482 0.4321133 0.4466801 0.4640687 0.4648119 0.4736146 0.5681134 0.5755431 0.6293791 0.6454235 0.7814039 0.8501213 0.8644164 0.9092531 0.9331391 0.9677557 1.0066483 1.0690960 1.1135458 1.1362874 1.1546206 1.1828047 1.2029393 1.2177772 1.2441921 1.2799975 1.2856303 1.2939184 1.3269276 1.3812654 1.4085484 1.4263373 1.4578398 1.6370055 1.7011731 1.7247170 1.7977276 1.8080202 1.8550714 1.8707855 1.8925916 1.9382976 1.9778375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1049.850 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.34000 0.20000 0.30000 3911 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850724 -3.3831131 -3.3819300 -3.3799886 -3.3763907 -3.3759712 -2.0033193 -2.0033133 -2.0031989 -2.0031665 -2.0030530 -2.0030003 -2.0023067 -2.0022965 -2.0021691 -2.0021088 -1.4554452 -0.4147759 -0.3768713 -0.3747863 -0.2347011 -0.2015079 0.2170882 0.2515505 0.3048078 0.3286043 0.3383185 0.3610482 0.3890573 0.4272809 0.4419226 0.4608474 0.4619687 0.4732980 0.5633766 0.5729934 0.6249971 0.6355563 0.7849601 0.8549913 0.8585401 0.9130729 0.9287115 0.9640037 1.0197692 1.0816976 1.1239551 1.1531665 1.1686570 1.1879166 1.2049304 1.2156649 1.2412318 1.2806695 1.2908049 1.3042520 1.3314232 1.3895617 1.4048133 1.4341195 1.4484196 1.6419112 1.6890399 1.7222125 1.8025153 1.8071398 1.8605823 1.8758609 1.9055912 1.9420211 1.9781065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.22000 0.30000 3912 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851088 -3.3834596 -3.3815918 -3.3799591 -3.3763558 -3.3760027 -2.0033312 -2.0033142 -2.0031862 -2.0031646 -2.0030309 -2.0029810 -2.0023084 -2.0022937 -2.0021607 -2.0020967 -1.4549202 -0.4160485 -0.3779762 -0.3743217 -0.2300988 -0.2024307 0.2126149 0.2423304 0.3103492 0.3314468 0.3420707 0.3597953 0.3912996 0.4226027 0.4372164 0.4566961 0.4604781 0.4733801 0.5574192 0.5702185 0.6213125 0.6243048 0.7903597 0.8501057 0.8627190 0.9022958 0.9404415 0.9636004 1.0351397 1.0950769 1.1323267 1.1684041 1.1777304 1.1952961 1.2068526 1.2108992 1.2399721 1.2800086 1.2935723 1.3125183 1.3351028 1.3890091 1.4157307 1.4422598 1.4484201 1.6451929 1.6717666 1.7278682 1.7964166 1.8148322 1.8487481 1.8813251 1.9101199 1.9507326 1.9836410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.24000 0.30000 3913 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851452 -3.3837954 -3.3812653 -3.3799308 -3.3763228 -3.3760335 -2.0033458 -2.0033257 -2.0031871 -2.0031634 -2.0030182 -2.0029816 -2.0023114 -2.0022961 -2.0021595 -2.0020940 -1.4544141 -0.4168388 -0.3808863 -0.3722953 -0.2258244 -0.2032204 0.2088807 0.2335372 0.3153661 0.3336412 0.3448634 0.3602462 0.3929460 0.4182705 0.4327411 0.4525632 0.4597004 0.4736788 0.5506087 0.5668534 0.6124454 0.6176619 0.7974823 0.8454436 0.8639287 0.8984839 0.9461633 0.9710876 1.0516652 1.1085769 1.1397342 1.1767390 1.1808916 1.1936729 1.2081330 1.2176410 1.2396513 1.2784360 1.2961622 1.3165507 1.3372404 1.3875767 1.4312245 1.4522003 1.4583110 1.6388419 1.6653281 1.7342113 1.7888335 1.8183100 1.8319723 1.8782413 1.9200138 1.9472883 1.9879773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.26000 0.30000 3914 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851795 -3.3841150 -3.3809549 -3.3799038 -3.3762910 -3.3760628 -2.0033509 -2.0033327 -2.0031865 -2.0031625 -2.0029999 -2.0029659 -2.0023113 -2.0022952 -2.0021585 -2.0020836 -1.4539345 -0.4171634 -0.3838162 -0.3704907 -0.2218973 -0.2039021 0.2059958 0.2253769 0.3195337 0.3347453 0.3464573 0.3630587 0.3939316 0.4144358 0.4286553 0.4486507 0.4596967 0.4740811 0.5433027 0.5623744 0.6012580 0.6132790 0.8052168 0.8433369 0.8606926 0.9030150 0.9469514 0.9841221 1.0684405 1.1214177 1.1461762 1.1713619 1.1799854 1.1962605 1.2071386 1.2250352 1.2454813 1.2768703 1.3005934 1.3185771 1.3335479 1.3929220 1.4431299 1.4690502 1.4735460 1.6245455 1.6703220 1.7385241 1.7823861 1.7971323 1.8347722 1.8715381 1.9299438 1.9394275 1.9842892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.30000 3915 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852112 -3.3844140 -3.3806657 -3.3798790 -3.3762613 -3.3760903 -2.0033730 -2.0033395 -2.0031887 -2.0031660 -2.0029826 -2.0029611 -2.0023292 -2.0022984 -2.0021546 -2.0020786 -1.4534888 -0.4170491 -0.3867127 -0.3689498 -0.2183550 -0.2044810 0.2039784 0.2179810 0.3225773 0.3346883 0.3475892 0.3675799 0.3943006 0.4111951 0.4250694 0.4451346 0.4604625 0.4744987 0.5357512 0.5561559 0.5919012 0.6078739 0.8118056 0.8443478 0.8582499 0.9110479 0.9479693 0.9972616 1.0844932 1.1320535 1.1477981 1.1649665 1.1761044 1.2011110 1.2062218 1.2242845 1.2551997 1.2776818 1.3071735 1.3143388 1.3318662 1.4045536 1.4497203 1.4884568 1.4945450 1.6120381 1.6778525 1.7380906 1.7691139 1.7811343 1.8390106 1.8659008 1.9186639 1.9490549 1.9825307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1108.145 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.30000 0.30000 3916 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852401 -3.3846859 -3.3804027 -3.3798556 -3.3762342 -3.3761153 -2.0033836 -2.0033432 -2.0031867 -2.0031645 -2.0029557 -2.0029425 -2.0023447 -2.0023110 -2.0021555 -2.0020831 -1.4530835 -0.4165303 -0.3895528 -0.3676741 -0.2152839 -0.2049082 0.2027482 0.2114628 0.3242027 0.3341297 0.3486726 0.3728441 0.3942317 0.4086007 0.4220250 0.4422025 0.4619430 0.4748574 0.5281202 0.5479897 0.5850902 0.6014898 0.8161159 0.8465565 0.8612694 0.9191821 0.9515962 1.0078462 1.0982937 1.1352164 1.1461863 1.1667402 1.1711697 1.2028175 1.2070089 1.2221190 1.2577062 1.2838335 1.2991153 1.3205314 1.3377405 1.4186619 1.4541324 1.5017471 1.5229896 1.6042152 1.6852473 1.7323124 1.7434912 1.7838795 1.8360080 1.8676325 1.9023123 1.9551180 1.9884047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.30000 3917 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849292 -3.3801692 -3.3798355 -3.3762109 -3.3761377 -2.0034177 -2.0033551 -2.0031907 -2.0031751 -2.0029525 -2.0029376 -2.0023688 -2.0023441 -2.0021644 -2.0020891 -1.4527247 -0.4156481 -0.3923221 -0.3666502 -0.2128655 -0.2050326 0.2019972 0.2060713 0.3243238 0.3337592 0.3496188 0.3781325 0.3939580 0.4067501 0.4194876 0.4400685 0.4639917 0.4750719 0.5204849 0.5385502 0.5805566 0.5945152 0.8183120 0.8495135 0.8693340 0.9261161 0.9588427 1.0135812 1.1060807 1.1339734 1.1504639 1.1588411 1.1766484 1.2021560 1.2088808 1.2194298 1.2547034 1.2829433 1.2931319 1.3348379 1.3470165 1.4315025 1.4588744 1.5104764 1.5533659 1.6012613 1.6895503 1.7161081 1.7308569 1.7886609 1.8291329 1.8737777 1.8853080 1.9533621 1.9975150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.30000 3918 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852883 -3.3851365 -3.3799683 -3.3798178 -3.3761892 -3.3761564 -2.0033915 -2.0033573 -2.0031800 -2.0031648 -2.0029420 -2.0029265 -2.0023702 -2.0023521 -2.0021633 -2.0020788 -1.4524175 -0.4144472 -0.3950090 -0.3658553 -0.2113623 -0.2046096 0.1999692 0.2034316 0.3234849 0.3335257 0.3503684 0.3827933 0.3936876 0.4058332 0.4173905 0.4390267 0.4664138 0.4750724 0.5129135 0.5289581 0.5775657 0.5875862 0.8188734 0.8553583 0.8781923 0.9323233 0.9689530 1.0131901 1.1068342 1.1395704 1.1484628 1.1575956 1.1823568 1.2007847 1.2098153 1.2172346 1.2508102 1.2687297 1.2997827 1.3517150 1.3589734 1.4390906 1.4668040 1.5147030 1.5831368 1.6024250 1.6854775 1.6999784 1.7308042 1.7921746 1.8247072 1.8658973 1.8833332 1.9477200 1.9892789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.30000 3919 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853070 -3.3853063 -3.3798034 -3.3798032 -3.3761722 -3.3761718 -2.0033872 -2.0033501 -2.0031758 -2.0031652 -2.0029217 -2.0029201 -2.0023699 -2.0023576 -2.0021573 -2.0020771 -1.4521664 -0.4129753 -0.3976052 -0.3652635 -0.2107970 -0.2036304 0.1965427 0.2034806 0.3224192 0.3330789 0.3509456 0.3861684 0.3935072 0.4060186 0.4156711 0.4394073 0.4687576 0.4748689 0.5055958 0.5201308 0.5755100 0.5813652 0.8184529 0.8642754 0.8853978 0.9378555 0.9800806 1.0085957 1.1037799 1.1393121 1.1527186 1.1610049 1.1852852 1.1989951 1.2086449 1.2159133 1.2471799 1.2556093 1.3051083 1.3691849 1.3723573 1.4416480 1.4764233 1.5151496 1.5968190 1.6183994 1.6733124 1.6930957 1.7369407 1.7929502 1.8227500 1.8497109 1.8899943 1.9381496 1.9735463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.30000 3920 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853203 -3.3797922 -3.3796778 -3.3761837 -3.3761593 -2.0033870 -2.0033528 -2.0031755 -2.0031651 -2.0029200 -2.0029146 -2.0023737 -2.0023639 -2.0021595 -2.0020743 -1.4519748 -0.4112832 -0.4000987 -0.3648477 -0.2107754 -0.2024942 0.1937471 0.2039832 0.3215613 0.3323609 0.3513859 0.3880272 0.3934212 0.4070525 0.4143245 0.4414840 0.4695535 0.4752400 0.4991891 0.5126304 0.5738570 0.5765894 0.8177072 0.8749772 0.8909100 0.9399471 0.9902520 1.0051340 1.0964536 1.1393031 1.1588690 1.1662276 1.1848974 1.1965546 1.2077472 1.2153357 1.2418240 1.2468117 1.3088600 1.3813734 1.3906891 1.4423203 1.4828776 1.5131104 1.5960939 1.6425834 1.6644139 1.6906135 1.7468859 1.7921067 1.8182065 1.8360288 1.8960797 1.9258190 1.9637864 1.9972373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 892.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.40000 0.30000 3921 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853301 -3.3797848 -3.3795930 -3.3761916 -3.3761506 -2.0033968 -2.0033537 -2.0031742 -2.0031610 -2.0029258 -2.0029184 -2.0023907 -2.0023611 -2.0021633 -2.0020715 -1.4518457 -0.4094358 -0.4024590 -0.3645848 -0.2109178 -0.2015812 0.1918537 0.2044757 0.3210474 0.3315885 0.3516943 0.3887911 0.3933923 0.4081873 0.4133956 0.4450971 0.4672827 0.4769018 0.4948105 0.5068199 0.5717612 0.5743068 0.8170496 0.8840846 0.8976265 0.9351295 0.9982702 1.0063401 1.0875185 1.1398357 1.1627581 1.1731451 1.1832610 1.1939954 1.2075194 1.2146478 1.2329931 1.2447906 1.3112533 1.3894226 1.4095018 1.4419556 1.4838941 1.5101125 1.5940538 1.6521950 1.6658897 1.6946219 1.7594889 1.7905881 1.8078413 1.8251181 1.9009078 1.9170432 1.9602077 1.9855533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1225.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.42000 0.30000 3922 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855701 -3.3853361 -3.3797811 -3.3795497 -3.3761960 -3.3761469 -2.0034016 -2.0033767 -2.0031791 -2.0031686 -2.0029256 -2.0029151 -2.0024000 -2.0023578 -2.0021825 -2.0020658 -1.4517806 -0.4076359 -0.4045085 -0.3644580 -0.2110281 -0.2010866 0.1909018 0.2047677 0.3208342 0.3310838 0.3518549 0.3890228 0.3933829 0.4088318 0.4129275 0.4488050 0.4639333 0.4782646 0.4929844 0.5033573 0.5701851 0.5736626 0.8166750 0.8877396 0.9082827 0.9251240 1.0045270 1.0076982 1.0814477 1.1390740 1.1661536 1.1785182 1.1823593 1.1911968 1.2070906 1.2140254 1.2276671 1.2439572 1.3123386 1.3935703 1.4250719 1.4385777 1.4822221 1.5077874 1.5929596 1.6511498 1.6698731 1.7021492 1.7751313 1.7891817 1.7926539 1.8178361 1.9026180 1.9151395 1.9614876 1.9750717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.30000 3923 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847708 -3.3847531 -3.3802437 -3.3802267 -3.3766811 -3.3757042 -2.0032810 -2.0032014 -2.0031874 -2.0031755 -2.0031601 -2.0030832 -2.0022994 -2.0022895 -2.0021932 -2.0021365 -1.4599135 -0.4016569 -0.3779730 -0.3564571 -0.2874027 -0.1870464 0.2175959 0.2883688 0.3084477 0.3100042 0.3583626 0.3591617 0.3743531 0.4542132 0.4624584 0.4900225 0.4987826 0.5008814 0.5632189 0.6092063 0.6724841 0.7066438 0.7192278 0.8309915 0.8513336 0.9136903 0.9435759 0.9531358 0.9884867 1.0072254 1.0725435 1.1120763 1.1144035 1.1557706 1.1625163 1.1815847 1.1888956 1.2356012 1.2636877 1.2726620 1.3116470 1.3666514 1.3750521 1.4802441 1.5688457 1.6218926 1.6320606 1.6407866 1.6817037 1.6985894 1.7748628 1.8786688 1.9072326 1.9624936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.30000 3924 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848888 -3.3847470 -3.3802461 -3.3801056 -3.3766935 -3.3756920 -2.0032516 -2.0031985 -2.0031806 -2.0031533 -2.0031406 -2.0030711 -2.0022791 -2.0022645 -2.0021822 -2.0021372 -1.4601174 -0.4027844 -0.3735960 -0.3571437 -0.2908974 -0.1861025 0.2144442 0.2901904 0.3078425 0.3102873 0.3573249 0.3627377 0.3761673 0.4549384 0.4613944 0.4917097 0.5021119 0.5050097 0.5585563 0.6150063 0.6694368 0.7081441 0.7202826 0.8301335 0.8498526 0.9118716 0.9426166 0.9464480 0.9838279 1.0058911 1.0746420 1.1082667 1.1283526 1.1521230 1.1611189 1.1820332 1.1930361 1.2309001 1.2618441 1.2693083 1.3113007 1.3669669 1.3930892 1.4720166 1.5665709 1.6093808 1.6196284 1.6392671 1.6655581 1.6955506 1.7820108 1.8767413 1.9150144 1.9750338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.30000 3925 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849752 -3.3847374 -3.3802529 -3.3800187 -3.3767022 -3.3756839 -2.0032410 -2.0032008 -2.0031898 -2.0031503 -2.0031463 -2.0030846 -2.0022845 -2.0022626 -2.0021907 -2.0021360 -1.4602553 -0.4035614 -0.3696447 -0.3584675 -0.2933703 -0.1854524 0.2122654 0.2912227 0.3072844 0.3109201 0.3560278 0.3650239 0.3781729 0.4556246 0.4604212 0.4928646 0.5040383 0.5090779 0.5543003 0.6200867 0.6655547 0.7075502 0.7239064 0.8255707 0.8539530 0.9093065 0.9362459 0.9497871 0.9731019 1.0099408 1.0782873 1.1016126 1.1393180 1.1507056 1.1641618 1.1808978 1.1937504 1.2268147 1.2610646 1.2660467 1.3104053 1.3655745 1.4148203 1.4629606 1.5655979 1.5922320 1.6091386 1.6405144 1.6563879 1.6921531 1.7907069 1.8737850 1.9224585 1.9843741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.30000 3926 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850188 -3.3847323 -3.3802567 -3.3799752 -3.3767068 -3.3756799 -2.0032395 -2.0032144 -2.0031951 -2.0031510 -2.0031494 -2.0030859 -2.0022822 -2.0022633 -2.0021922 -2.0021400 -1.4603248 -0.4039567 -0.3667642 -0.3599802 -0.2946541 -0.1851211 0.2111539 0.2916738 0.3069843 0.3113565 0.3553533 0.3659262 0.3794701 0.4561168 0.4597710 0.4934476 0.5049828 0.5116414 0.5516123 0.6232790 0.6627260 0.7071623 0.7263685 0.8220900 0.8579252 0.9071349 0.9333174 0.9536699 0.9644077 1.0126712 1.0834828 1.0943173 1.1436020 1.1500031 1.1724551 1.1802544 1.1889957 1.2245444 1.2616447 1.2634895 1.3098322 1.3648103 1.4330647 1.4537676 1.5631333 1.5841516 1.6008576 1.6406388 1.6534122 1.6898894 1.7964098 1.8721352 1.9256922 1.9927916 1.9978272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.16000 0.32000 3927 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825773 -3.3824531 -3.3801119 -3.3764356 -3.3759296 -2.0033217 -2.0032858 -2.0031960 -2.0031512 -2.0030877 -2.0030245 -2.0023183 -2.0022711 -2.0021761 -2.0021084 -1.4562348 -0.4141472 -0.3803529 -0.3685097 -0.2412419 -0.2006841 0.2254168 0.2636487 0.2992357 0.3229794 0.3324538 0.3624096 0.3862504 0.4335044 0.4494545 0.4642144 0.4670880 0.4731755 0.5698218 0.5786103 0.6326637 0.6494627 0.7756251 0.8505806 0.8692630 0.9011392 0.9430066 0.9811932 0.9937773 1.0606746 1.1015510 1.1250413 1.1499991 1.1824291 1.2004715 1.2156119 1.2439937 1.2784342 1.2841497 1.2899473 1.3230676 1.3773350 1.4178798 1.4273366 1.4639253 1.6267346 1.7050313 1.7272918 1.7886471 1.8167376 1.8411659 1.8739465 1.8842245 1.9361113 1.9780916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 812.148 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.18000 0.32000 3928 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849739 -3.3829297 -3.3821087 -3.3800821 -3.3764010 -3.3759627 -2.0033238 -2.0033056 -2.0032001 -2.0031707 -2.0030546 -2.0029967 -2.0023058 -2.0022719 -2.0021686 -2.0021070 -1.4557139 -0.4160766 -0.3778451 -0.3712942 -0.2363656 -0.2018249 0.2203993 0.2555376 0.3036662 0.3259664 0.3363887 0.3605243 0.3891356 0.4286809 0.4448623 0.4619347 0.4635536 0.4725515 0.5655193 0.5762934 0.6272204 0.6409339 0.7783990 0.8554799 0.8621380 0.9154144 0.9301529 0.9770314 1.0035281 1.0726037 1.1108538 1.1432985 1.1643753 1.1849294 1.2032621 1.2164030 1.2391678 1.2797347 1.2881950 1.3003029 1.3292752 1.3867800 1.4105449 1.4370772 1.4523771 1.6311441 1.7037277 1.7149277 1.7968060 1.8150812 1.8539740 1.8701395 1.8993123 1.9347229 1.9781974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 666.695 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.20000 0.32000 3929 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850112 -3.3832789 -3.3817673 -3.3800523 -3.3763657 -3.3759948 -2.0033289 -2.0033163 -2.0031976 -2.0031702 -2.0030378 -2.0029904 -2.0023046 -2.0022801 -2.0021654 -2.0021040 -1.4551995 -0.4175024 -0.3756330 -0.3740506 -0.2317588 -0.2028166 0.2157887 0.2468393 0.3088106 0.3288455 0.3402257 0.3590521 0.3915858 0.4239197 0.4402173 0.4596828 0.4602677 0.4724642 0.5600332 0.5735075 0.6229466 0.6308342 0.7828792 0.8542119 0.8624411 0.9092355 0.9384571 0.9738050 1.0173156 1.0854666 1.1191622 1.1613697 1.1761712 1.1889902 1.2044464 1.2116324 1.2369131 1.2800097 1.2893976 1.3091984 1.3342595 1.3902464 1.4162504 1.4455828 1.4501774 1.6360155 1.6837761 1.7204906 1.7984479 1.8152898 1.8520414 1.8658909 1.9050638 1.9457328 1.9807647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.22000 0.32000 3930 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850477 -3.3836214 -3.3814344 -3.3800236 -3.3763322 -3.3760263 -2.0033429 -2.0033351 -2.0031974 -2.0031712 -2.0030302 -2.0029821 -2.0023148 -2.0023022 -2.0021641 -2.0021066 -1.4546996 -0.4184232 -0.3772688 -0.3732406 -0.2274348 -0.2036872 0.2118323 0.2382662 0.3137706 0.3312848 0.3434416 0.3587631 0.3934549 0.4194409 0.4356842 0.4557498 0.4593001 0.4726704 0.5535643 0.5700720 0.6182682 0.6207899 0.7894517 0.8485159 0.8657939 0.9010888 0.9511264 0.9742367 1.0333736 1.0983126 1.1273014 1.1739724 1.1807562 1.1940278 1.2040189 1.2109659 1.2347106 1.2796077 1.2899672 1.3137685 1.3384991 1.3878186 1.4321100 1.4534663 1.4591409 1.6398583 1.6653928 1.7268660 1.7926314 1.8180860 1.8305480 1.8686361 1.9121228 1.9485394 1.9896899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.24000 0.32000 3931 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850823 -3.3839495 -3.3811150 -3.3799953 -3.3762994 -3.3760561 -2.0033481 -2.0033242 -2.0031879 -2.0031676 -2.0030113 -2.0029772 -2.0023133 -2.0022945 -2.0021592 -2.0020947 -1.4542218 -0.4188494 -0.3802306 -0.3713879 -0.2233995 -0.2044720 0.2086672 0.2301516 0.3181258 0.3328352 0.3455346 0.3605179 0.3946437 0.4154406 0.4314268 0.4519443 0.4591418 0.4730328 0.5464570 0.5656523 0.6083889 0.6159067 0.7975952 0.8443205 0.8638863 0.9019889 0.9558348 0.9829904 1.0506815 1.1105535 1.1356171 1.1727493 1.1792795 1.1956455 1.2066781 1.2210080 1.2338309 1.2786410 1.2922824 1.3166789 1.3372751 1.3890803 1.4495153 1.4668894 1.4726051 1.6341956 1.6598783 1.7319211 1.7844754 1.7973430 1.8308634 1.8653110 1.9221604 1.9435537 1.9916998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.26000 0.32000 3932 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851155 -3.3842594 -3.3808143 -3.3799689 -3.3762683 -3.3760846 -2.0033580 -2.0033354 -2.0031878 -2.0031629 -2.0029961 -2.0029547 -2.0023136 -2.0022934 -2.0021583 -2.0020786 -1.4537735 -0.4188023 -0.3832246 -0.3697786 -0.2196649 -0.2052008 0.2063378 0.2226841 0.3216147 0.3332123 0.3468380 0.3641889 0.3951302 0.4120451 0.4275803 0.4484364 0.4597932 0.4734406 0.5390133 0.5598132 0.5988365 0.6111887 0.8060315 0.8427712 0.8595029 0.9096068 0.9557197 0.9959358 1.0682377 1.1214616 1.1422456 1.1624716 1.1750990 1.2003642 1.2069127 1.2244429 1.2428732 1.2778516 1.2973952 1.3179274 1.3303213 1.3978584 1.4601629 1.4881735 1.4889639 1.6209072 1.6664992 1.7334229 1.7683976 1.7789495 1.8357750 1.8610459 1.9212807 1.9485156 1.9884319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.28000 0.32000 3933 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3845447 -3.3805377 -3.3799443 -3.3762399 -3.3761111 -2.0033796 -2.0033400 -2.0031878 -2.0031617 -2.0029566 -2.0029452 -2.0023239 -2.0022961 -2.0021552 -2.0020748 -1.4533614 -0.4183119 -0.3862084 -0.3684348 -0.2162691 -0.2058747 0.2048016 0.2159971 0.3239502 0.3328083 0.3479217 0.3688718 0.3950576 0.4093273 0.4242293 0.4453911 0.4611864 0.4738056 0.5314555 0.5523611 0.5912988 0.6055050 0.8130422 0.8442375 0.8574665 0.9196387 0.9556201 1.0073749 1.0851884 1.1304960 1.1392086 1.1609076 1.1682962 1.2037489 1.2070120 1.2228808 1.2527132 1.2798473 1.3044323 1.3109467 1.3303868 1.4111457 1.4655150 1.5022856 1.5166921 1.6101213 1.6760729 1.7295022 1.7411935 1.7775108 1.8335112 1.8637009 1.9094909 1.9603653 1.9858686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.30000 0.32000 3934 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851733 -3.3848033 -3.3802888 -3.3799222 -3.3762147 -3.3761347 -2.0034038 -2.0033440 -2.0031865 -2.0031639 -2.0029530 -2.0029304 -2.0023524 -2.0023140 -2.0021625 -2.0020807 -1.4529914 -0.4174163 -0.3891623 -0.3673479 -0.2133201 -0.2064191 0.2038922 0.2102436 0.3247643 0.3325276 0.3488172 0.3738077 0.3946610 0.4073316 0.4213883 0.4429848 0.4631666 0.4740557 0.5239387 0.5437201 0.5858722 0.5989545 0.8176186 0.8467780 0.8612987 0.9294496 0.9577914 1.0141686 1.0997160 1.1314248 1.1380248 1.1565028 1.1702682 1.2043103 1.2084914 1.2209159 1.2546492 1.2863827 1.2938340 1.3191215 1.3370971 1.4258903 1.4680413 1.5121809 1.5466121 1.6041294 1.6855804 1.7165925 1.7225162 1.7805887 1.8267487 1.8715056 1.8944950 1.9625914 1.9904226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.32000 3935 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851973 -3.3850291 -3.3800708 -3.3799039 -3.3761920 -3.3761552 -2.0033884 -2.0033543 -2.0031822 -2.0031660 -2.0029514 -2.0029322 -2.0023672 -2.0023405 -2.0021644 -2.0020786 -1.4526690 -0.4161589 -0.3920713 -0.3664972 -0.2111320 -0.2065448 0.2029166 0.2060206 0.3242151 0.3327196 0.3494354 0.3784153 0.3941940 0.4061539 0.4190167 0.4414396 0.4654821 0.4741395 0.5165901 0.5347491 0.5820560 0.5920341 0.8199210 0.8504988 0.8698884 0.9368139 0.9640411 1.0143067 1.1080183 1.1310569 1.1431115 1.1489431 1.1769563 1.2031386 1.2100007 1.2187836 1.2519939 1.2789247 1.2939331 1.3344066 1.3470630 1.4393409 1.4691067 1.5168197 1.5760302 1.6026525 1.6893287 1.6988253 1.7188716 1.7850307 1.8212575 1.8782271 1.8800294 1.9556866 1.9929479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.32000 3936 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852179 -3.3852175 -3.3798878 -3.3798874 -3.3761729 -3.3761724 -2.0033828 -2.0033578 -2.0031790 -2.0031639 -2.0029324 -2.0029241 -2.0023623 -2.0023492 -2.0021590 -2.0020765 -1.4523988 -0.4145881 -0.3949212 -0.3658556 -0.2102391 -0.2057358 0.2001170 0.2049344 0.3231299 0.3329235 0.3498079 0.3821524 0.3938093 0.4059261 0.4170412 0.4409944 0.4676852 0.4741298 0.5096243 0.5262661 0.5792323 0.5854831 0.8204975 0.8572055 0.8794284 0.9411261 0.9740076 1.0085051 1.1074664 1.1360399 1.1444998 1.1513776 1.1819434 1.2012152 1.2096464 1.2169355 1.2483066 1.2650979 1.3003079 1.3518743 1.3594584 1.4477395 1.4712427 1.5168312 1.5924339 1.6133246 1.6786272 1.6947589 1.7254117 1.7885747 1.8187658 1.8622866 1.8873244 1.9441921 1.9844309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.080 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.36000 0.32000 3937 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853688 -3.3852334 -3.3798749 -3.3797425 -3.3761863 -3.3761579 -2.0033843 -2.0033592 -2.0031806 -2.0031653 -2.0029251 -2.0029184 -2.0023732 -2.0023624 -2.0021600 -2.0020755 -1.4521846 -0.4127574 -0.3976967 -0.3653943 -0.2103142 -0.2043311 0.1971262 0.2051674 0.3221218 0.3328154 0.3500294 0.3846445 0.3935486 0.4066357 0.4153964 0.4418825 0.4686148 0.4746451 0.5035131 0.5187932 0.5765907 0.5803925 0.8201478 0.8665966 0.8879289 0.9424830 0.9848739 1.0009900 1.1006270 1.1398764 1.1493068 1.1587514 1.1838027 1.1985826 1.2082145 1.2153817 1.2449502 1.2529758 1.3049973 1.3688235 1.3746323 1.4491267 1.4748176 1.5135412 1.5902087 1.6372967 1.6698216 1.6946804 1.7381622 1.7900716 1.8175139 1.8478750 1.8921632 1.9298612 1.9725028 1.9993383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.32000 3938 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854786 -3.3852455 -3.3798656 -3.3796369 -3.3761958 -3.3761472 -2.0033849 -2.0033513 -2.0031739 -2.0031622 -2.0029319 -2.0029268 -2.0023894 -2.0023575 -2.0021666 -2.0020726 -1.4520295 -0.4107318 -0.4003679 -0.3650865 -0.2106265 -0.2030673 0.1948984 0.2055838 0.3214277 0.3324409 0.3501763 0.3859656 0.3933981 0.4078754 0.4140581 0.4441421 0.4671553 0.4761868 0.4990302 0.5126638 0.5733366 0.5778791 0.8195515 0.8768986 0.8954665 0.9388795 0.9930249 0.9978599 1.0922750 1.1422852 1.1541405 1.1676952 1.1831924 1.1960045 1.2071329 1.2142310 1.2396671 1.2455832 1.3081584 1.3818179 1.3932657 1.4465008 1.4753208 1.5087672 1.5858126 1.6541337 1.6665178 1.7008500 1.7535127 1.7894577 1.8132612 1.8369006 1.8937309 1.9175310 1.9628940 1.9874706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.40000 0.32000 3939 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855449 -3.3852528 -3.3798601 -3.3795733 -3.3762021 -3.3761411 -2.0033969 -2.0033587 -2.0031746 -2.0031667 -2.0029383 -2.0029260 -2.0023963 -2.0023612 -2.0021862 -2.0020718 -1.4519355 -0.4086389 -0.4028355 -0.3649111 -0.2108804 -0.2022421 0.1935480 0.2059157 0.3210639 0.3320412 0.3502688 0.3865188 0.3933259 0.4090354 0.4130640 0.4471741 0.4642664 0.4776800 0.4967320 0.5083103 0.5707782 0.5768840 0.8190841 0.8846652 0.9045105 0.9293396 0.9962693 1.0007188 1.0862117 1.1417197 1.1582384 1.1758876 1.1830345 1.1927443 1.2062926 1.2133443 1.2325676 1.2437730 1.3099259 1.3908592 1.4114199 1.4415014 1.4718445 1.5045883 1.5830528 1.6565336 1.6707908 1.7110972 1.7702023 1.7874885 1.8033957 1.8294458 1.8917915 1.9130858 1.9567610 1.9772960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1298.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.42000 0.32000 3940 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855667 -3.3852546 -3.3798581 -3.3795507 -3.3762036 -3.3761384 -2.0033839 -2.0033522 -2.0031673 -2.0031574 -2.0029370 -2.0029169 -2.0023918 -2.0023536 -2.0021812 -2.0020624 -1.4519040 -0.4072780 -0.4043187 -0.3648540 -0.2109736 -0.2019579 0.1930978 0.2060398 0.3209584 0.3318725 0.3503025 0.3866646 0.3933074 0.4095488 0.4126437 0.4489008 0.4625311 0.4782709 0.4961842 0.5066306 0.5698689 0.5766023 0.8189139 0.8872169 0.9166126 0.9167135 0.9983288 1.0014980 1.0841054 1.1409630 1.1599079 1.1804344 1.1833734 1.1909507 1.2059475 1.2132938 1.2298187 1.2434319 1.3106261 1.3942600 1.4221060 1.4363245 1.4695469 1.5028819 1.5823260 1.6559478 1.6731699 1.7162395 1.7832113 1.7881011 1.7909619 1.8269333 1.8901870 1.9133804 1.9545455 1.9730678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.84000 0.32000 3941 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847026 -3.3846805 -3.3803182 -3.3802967 -3.3766650 -3.3757189 -2.0032749 -2.0032082 -2.0031903 -2.0031745 -2.0031533 -2.0030710 -2.0023008 -2.0022665 -2.0021884 -2.0021307 -1.4596653 -0.4008101 -0.3823334 -0.3560966 -0.2824944 -0.1888002 0.2219936 0.2850095 0.3094239 0.3100872 0.3526765 0.3613044 0.3728715 0.4532384 0.4640299 0.4879705 0.4947749 0.4972726 0.5681166 0.6033964 0.6716224 0.7027272 0.7215956 0.8277579 0.8569150 0.9148827 0.9400376 0.9672769 0.9858507 1.0152230 1.0719984 1.1074918 1.1111158 1.1580461 1.1673195 1.1778955 1.1889138 1.2413040 1.2669853 1.2752264 1.3124867 1.3642578 1.3673556 1.4819044 1.5711479 1.6241359 1.6441425 1.6538869 1.6992824 1.7003304 1.7742574 1.8736862 1.8989609 1.9468815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.32000 3942 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848397 -3.3846753 -3.3803203 -3.3801580 -3.3766795 -3.3757052 -2.0032663 -2.0031974 -2.0031891 -2.0031589 -2.0031462 -2.0030757 -2.0022829 -2.0022639 -2.0021850 -2.0021411 -1.4598941 -0.4020496 -0.3778337 -0.3568126 -0.2861499 -0.1877456 0.2185666 0.2873099 0.3084333 0.3103615 0.3574491 0.3593184 0.3748449 0.4541324 0.4629599 0.4899251 0.4981847 0.5013440 0.5631523 0.6098125 0.6685017 0.7047929 0.7209661 0.8303987 0.8518038 0.9159488 0.9422501 0.9544002 0.9851000 1.0115735 1.0723629 1.1066855 1.1221803 1.1539422 1.1643891 1.1786091 1.1916926 1.2364449 1.2648057 1.2727506 1.3130344 1.3618073 1.3851226 1.4741915 1.5682040 1.6159755 1.6290417 1.6538269 1.6812337 1.7021912 1.7751869 1.8694104 1.9059644 1.9590057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1042.886 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.88000 0.32000 3943 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849457 -3.3846636 -3.3803293 -3.3800499 -3.3766901 -3.3756949 -2.0032546 -2.0031993 -2.0031786 -2.0031503 -2.0031417 -2.0030870 -2.0022774 -2.0022631 -2.0021879 -2.0021349 -1.4600604 -0.4029874 -0.3735553 -0.3581824 -0.2889198 -0.1869608 0.2160015 0.2888021 0.3076236 0.3109684 0.3575583 0.3605350 0.3770901 0.4550071 0.4618811 0.4913655 0.5004681 0.5054901 0.5582851 0.6161718 0.6636284 0.7045612 0.7237235 0.8290454 0.8527740 0.9161587 0.9429804 0.9471512 0.9761322 1.0148378 1.0737879 1.1012393 1.1365623 1.1507417 1.1639740 1.1768538 1.1945343 1.2317066 1.2637574 1.2700927 1.3125924 1.3594407 1.4071696 1.4654466 1.5671376 1.6002895 1.6169246 1.6551124 1.6698826 1.7011236 1.7819494 1.8639203 1.9138488 1.9680039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.32000 3944 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850109 -3.3846556 -3.3803345 -3.3799847 -3.3766968 -3.3756888 -2.0032408 -2.0032105 -2.0031937 -2.0031532 -2.0031451 -2.0030858 -2.0022829 -2.0022537 -2.0021907 -2.0021384 -1.4601613 -0.4035673 -0.3699437 -0.3599650 -0.2906502 -0.1864776 0.2144190 0.2896077 0.3071276 0.3114897 0.3566048 0.3619191 0.3788687 0.4557474 0.4609945 0.4922499 0.5018294 0.5087056 0.5545224 0.6214627 0.6587402 0.7042369 0.7264767 0.8254383 0.8574397 0.9153057 0.9380974 0.9501687 0.9661529 1.0187868 1.0778178 1.0937894 1.1451720 1.1503200 1.1674903 1.1764379 1.1914538 1.2284449 1.2641627 1.2679621 1.3120428 1.3580154 1.4282296 1.4566038 1.5641962 1.5899004 1.6060400 1.6536288 1.6669932 1.6991501 1.7892379 1.8604584 1.9170570 1.9772759 1.9963015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.32000 3945 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850334 -3.3846531 -3.3803362 -3.3799633 -3.3766991 -3.3756868 -2.0032460 -2.0032122 -2.0031991 -2.0031464 -2.0031424 -2.0030716 -2.0022854 -2.0022520 -2.0021817 -2.0021418 -1.4601951 -0.4037631 -0.3682320 -0.3610528 -0.2912389 -0.1863143 0.2138845 0.2898559 0.3069596 0.3116922 0.3562709 0.3623303 0.3795384 0.4560674 0.4606217 0.4925456 0.5022838 0.5099539 0.5530600 0.6237091 0.6565374 0.7041501 0.7275628 0.8238195 0.8597979 0.9145750 0.9364684 0.9530986 0.9606642 1.0203165 1.0824288 1.0877603 1.1475518 1.1498117 1.1712562 1.1792755 1.1858837 1.2273344 1.2646369 1.2667870 1.3117513 1.3575674 1.4416407 1.4485955 1.5610342 1.5885062 1.6007225 1.6526159 1.6668472 1.6981061 1.7922227 1.8593132 1.9173787 1.9831730 1.9945539 1.9996360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.16000 0.34000 3946 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848660 -3.3827446 -3.3822895 -3.3801847 -3.3764094 -3.3759544 -2.0033241 -2.0032901 -2.0031966 -2.0031500 -2.0030739 -2.0030077 -2.0023063 -2.0022718 -2.0021691 -2.0021024 -1.4559668 -0.4172950 -0.3788773 -0.3678298 -0.2379447 -0.2020915 0.2236075 0.2583471 0.3035537 0.3236073 0.3345294 0.3597487 0.3892509 0.4302078 0.4476915 0.4618420 0.4659342 0.4716395 0.5674317 0.5803599 0.6296583 0.6459555 0.7724140 0.8549926 0.8668994 0.9097087 0.9371331 0.9855069 0.9953426 1.0638099 1.0991182 1.1324418 1.1608002 1.1826992 1.2018322 1.2164923 1.2378623 1.2763308 1.2874446 1.2974784 1.3275403 1.3815806 1.4172773 1.4402133 1.4567671 1.6209082 1.7075159 1.7169098 1.7859305 1.8226617 1.8410213 1.8777410 1.8937965 1.9308677 1.9795770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.18000 0.34000 3947 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849032 -3.3830955 -3.3819458 -3.3801549 -3.3763743 -3.3759875 -2.0033278 -2.0033048 -2.0031989 -2.0031684 -2.0030447 -2.0029959 -2.0023178 -2.0022742 -2.0021720 -2.0021042 -1.4554671 -0.4188846 -0.3765000 -0.3706153 -0.2333955 -0.2031250 0.2189347 0.2505388 0.3079390 0.3264546 0.3383292 0.3582132 0.3919121 0.4253873 0.4431979 0.4599571 0.4624012 0.4713500 0.5626336 0.5775657 0.6245907 0.6369906 0.7757964 0.8581940 0.8622997 0.9160359 0.9340322 0.9858462 1.0021496 1.0759298 1.1071036 1.1514512 1.1732112 1.1843358 1.2039595 1.2132970 1.2343394 1.2771316 1.2875249 1.3061639 1.3339304 1.3887200 1.4178857 1.4467397 1.4550137 1.6255608 1.6942899 1.7164555 1.7930980 1.8189519 1.8493151 1.8586717 1.9035732 1.9410215 1.9798184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.20000 0.34000 3948 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849402 -3.3834431 -3.3816079 -3.3801254 -3.3763406 -3.3760193 -2.0033395 -2.0033316 -2.0031994 -2.0031694 -2.0030316 -2.0029905 -2.0023068 -2.0022883 -2.0021663 -2.0021034 -1.4549778 -0.4199507 -0.3744976 -0.3733457 -0.2290931 -0.2040416 0.2148335 0.2424263 0.3125695 0.3290628 0.3417672 0.3574645 0.3940170 0.4207624 0.4387055 0.4584646 0.4590248 0.4714548 0.5566725 0.5740897 0.6203650 0.6270525 0.7813436 0.8526541 0.8665061 0.9058087 0.9487617 0.9840172 1.0163889 1.0879127 1.1158339 1.1683471 1.1800012 1.1890201 1.2011853 1.2101233 1.2319319 1.2775316 1.2871818 1.3110322 1.3396675 1.3880764 1.4310422 1.4517347 1.4646794 1.6312063 1.6743241 1.7217265 1.7925196 1.8163739 1.8336341 1.8558814 1.9089589 1.9503839 1.9862670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.22000 0.34000 3949 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849759 -3.3837784 -3.3812807 -3.3800968 -3.3763072 -3.3760501 -2.0033448 -2.0033376 -2.0031965 -2.0031665 -2.0030181 -2.0029804 -2.0022985 -2.0022888 -2.0021623 -2.0020988 -1.4545064 -0.4204973 -0.3766212 -0.3722763 -0.2250363 -0.2048808 0.2114651 0.2345208 0.3168570 0.3309940 0.3443150 0.3583417 0.3954371 0.4165627 0.4343703 0.4549794 0.4585277 0.4717659 0.5498678 0.5696911 0.6144913 0.6188495 0.7889596 0.8471973 0.8674439 0.9014988 0.9608045 0.9858544 1.0334883 1.0990094 1.1254754 1.1739774 1.1776113 1.1956759 1.2025081 1.2136037 1.2287976 1.2780878 1.2869503 1.3139739 1.3418815 1.3860380 1.4507888 1.4640563 1.4758952 1.6359364 1.6576116 1.7260704 1.7835546 1.8005709 1.8263937 1.8574198 1.9149439 1.9497468 1.9959712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.24000 0.34000 3950 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850094 -3.3840977 -3.3809700 -3.3800695 -3.3762755 -3.3760795 -2.0033499 -2.0033425 -2.0031935 -2.0031665 -2.0029990 -2.0029662 -2.0023004 -2.0022887 -2.0021614 -2.0020911 -1.4540600 -0.4205401 -0.3796531 -0.3706195 -0.2212222 -0.2056851 0.2088966 0.2271011 0.3205226 0.3318117 0.3459310 0.3611550 0.3961037 0.4129588 0.4303375 0.4515514 0.4590450 0.4721601 0.5425820 0.5640606 0.6056069 0.6140812 0.7978885 0.8434237 0.8632892 0.9064082 0.9645627 0.9949768 1.0518656 1.1088488 1.1353009 1.1635873 1.1736186 1.1997571 1.2070354 1.2230526 1.2289535 1.2780544 1.2890863 1.3166620 1.3360914 1.3909409 1.4676687 1.4832712 1.4892394 1.6291890 1.6563405 1.7276563 1.7656156 1.7815756 1.8299289 1.8566976 1.9177716 1.9519636 1.9966645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.34000 3951 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850412 -3.3843960 -3.3806811 -3.3800442 -3.3762459 -3.3761071 -2.0033765 -2.0033432 -2.0031939 -2.0031702 -2.0029623 -2.0029562 -2.0023227 -2.0023022 -2.0021564 -2.0020803 -1.4536455 -0.4201047 -0.3827332 -0.3692176 -0.2176575 -0.2064865 0.2071113 0.2203434 0.3233582 0.3315666 0.3471482 0.3652285 0.3960879 0.4100610 0.4267234 0.4484804 0.4603583 0.4725447 0.5351136 0.5570440 0.5976818 0.6091078 0.8068389 0.8423544 0.8586289 0.9162680 0.9639940 1.0062283 1.0706214 1.1173618 1.1401047 1.1549613 1.1665606 1.2036251 1.2076857 1.2221863 1.2421740 1.2782362 1.2945412 1.3170123 1.3273089 1.4022064 1.4763600 1.5017301 1.5112322 1.6167640 1.6660785 1.7236092 1.7410785 1.7741098 1.8289025 1.8599007 1.9124948 1.9621894 1.9913376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.28000 0.34000 3952 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850702 -3.3846677 -3.3804175 -3.3800207 -3.3762184 -3.3761321 -2.0033635 -2.0033468 -2.0031896 -2.0031666 -2.0029543 -2.0029327 -2.0023296 -2.0023139 -2.0021556 -2.0020701 -1.4532688 -0.4192252 -0.3858277 -0.3680760 -0.2143719 -0.2072898 0.2060008 0.2143943 0.3249778 0.3310758 0.3481350 0.3697646 0.3956186 0.4079122 0.4235895 0.4459230 0.4622969 0.4728494 0.5276967 0.5489413 0.5915477 0.6032419 0.8142081 0.8441992 0.8571134 0.9279583 0.9630695 1.0140664 1.0887065 1.1242567 1.1332400 1.1537483 1.1638696 1.2058067 1.2081826 1.2210059 1.2508901 1.2813155 1.3016618 1.3078953 1.3295545 1.4164022 1.4801443 1.5129762 1.5402292 1.6078488 1.6783565 1.7117075 1.7208771 1.7737006 1.8236628 1.8676880 1.9019546 1.9718919 1.9854088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.30000 0.34000 3953 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850959 -3.3849106 -3.3801834 -3.3800001 -3.3761948 -3.3761542 -2.0033842 -2.0033493 -2.0031848 -2.0031681 -2.0029542 -2.0029302 -2.0023541 -2.0023384 -2.0021647 -2.0020797 -1.4529355 -0.4179430 -0.3889172 -0.3671772 -0.2114608 -0.2080303 0.2052451 0.2095166 0.3249446 0.3313112 0.3487707 0.3741879 0.3949716 0.4065308 0.4209323 0.4440322 0.4645713 0.4730367 0.5205089 0.5404500 0.5869564 0.5966918 0.8190676 0.8472209 0.8614117 0.9393318 0.9637761 1.0154094 1.1040352 1.1241963 1.1337199 1.1456746 1.1708056 1.2052175 1.2097354 1.2198269 1.2520182 1.2866821 1.2907775 1.3178533 1.3369048 1.4311111 1.4802709 1.5185687 1.5689043 1.6036936 1.6893860 1.6963850 1.7096441 1.7769925 1.8184857 1.8762166 1.8888278 1.9652596 1.9889658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.34000 3954 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851180 -3.3851179 -3.3799825 -3.3799815 -3.3761733 -3.3761730 -2.0033800 -2.0033468 -2.0031777 -2.0031593 -2.0029412 -2.0029234 -2.0023517 -2.0023369 -2.0021606 -2.0020744 -1.4526502 -0.4163056 -0.3919835 -0.3664941 -0.2096804 -0.2079740 0.2034981 0.2069370 0.3239085 0.3320241 0.3490329 0.3780337 0.3943734 0.4059905 0.4186993 0.4430054 0.4666953 0.4732358 0.5137816 0.5323123 0.5833294 0.5901617 0.8214951 0.8517888 0.8701639 0.9470704 0.9686994 1.0098571 1.1089867 1.1274155 1.1402860 1.1419949 1.1772022 1.2034376 1.2100656 1.2184719 1.2493477 1.2749854 1.2954067 1.3339681 1.3473436 1.4439737 1.4777458 1.5188510 1.5869530 1.6097181 1.6820559 1.6949359 1.7135938 1.7815566 1.8155635 1.8730916 1.8856011 1.9512274 1.9880436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.34000 0.34000 3955 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851359 -3.3799673 -3.3798188 -3.3761889 -3.3761565 -2.0033877 -2.0033569 -2.0031822 -2.0031616 -2.0029368 -2.0029201 -2.0023711 -2.0023513 -2.0021625 -2.0020743 -1.4524172 -0.4143676 -0.3950075 -0.3659962 -0.2100202 -0.2061495 0.2005421 0.2067106 0.3227650 0.3325785 0.3490226 0.3809210 0.3939110 0.4063386 0.4168037 0.4430157 0.4676674 0.4739572 0.5078886 0.5250231 0.5797309 0.5848991 0.8221283 0.8592292 0.8800313 0.9491167 0.9780719 1.0004736 1.1025841 1.1354358 1.1437090 1.1501094 1.1811056 1.2006551 1.2091142 1.2162500 1.2458748 1.2619360 1.3008949 1.3516179 1.3604980 1.4518511 1.4741235 1.5152074 1.5843828 1.6313455 1.6740056 1.6963741 1.7285184 1.7855888 1.8147222 1.8592837 1.8902260 1.9353058 1.9797093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.34000 3956 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854195 -3.3851500 -3.3799568 -3.3796925 -3.3762007 -3.3761439 -2.0033899 -2.0033584 -2.0031824 -2.0031660 -2.0029354 -2.0029311 -2.0023753 -2.0023651 -2.0021650 -2.0020790 -1.4522395 -0.4121937 -0.3979589 -0.3656535 -0.2105940 -0.2044548 0.1980586 0.2069888 0.3218821 0.3328027 0.3488951 0.3827393 0.3936006 0.4074166 0.4151693 0.4441567 0.4667218 0.4755016 0.5033950 0.5188781 0.5755323 0.5819653 0.8218936 0.8687515 0.8894143 0.9460793 0.9876246 0.9923601 1.0947343 1.1400065 1.1491630 1.1609537 1.1822960 1.1978719 1.2075045 1.2141628 1.2427952 1.2508907 1.3048040 1.3682351 1.3768821 1.4521823 1.4702942 1.5096855 1.5778977 1.6505294 1.6689988 1.7051379 1.7459552 1.7876844 1.8140588 1.8474945 1.8899554 1.9215897 1.9681504 1.9917834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.34000 3957 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855074 -3.3851590 -3.3799492 -3.3796072 -3.3762082 -3.3761349 -2.0033833 -2.0033427 -2.0031670 -2.0031622 -2.0029399 -2.0029250 -2.0023909 -2.0023565 -2.0021688 -2.0020718 -1.4521196 -0.4098849 -0.4007667 -0.3654405 -0.2110354 -0.2032625 0.1963700 0.2073015 0.3213407 0.3327856 0.3487683 0.3836779 0.3934157 0.4088275 0.4137502 0.4462128 0.4644409 0.4770529 0.5007833 0.5141467 0.5719648 0.5805386 0.8214680 0.8780262 0.8985493 0.9374746 0.9894092 0.9940032 1.0892388 1.1419645 1.1528585 1.1708555 1.1834227 1.1952481 1.2061922 1.2129918 1.2382555 1.2445439 1.3073620 1.3814616 1.3956023 1.4465959 1.4643974 1.5045604 1.5733467 1.6590226 1.6701537 1.7178476 1.7643924 1.7871553 1.8101625 1.8397041 1.8847136 1.9141377 1.9570149 1.9806019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 965.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.40000 0.34000 3958 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855521 -3.3851640 -3.3799456 -3.3795641 -3.3762124 -3.3761312 -2.0033997 -2.0033507 -2.0031736 -2.0031677 -2.0029466 -2.0029356 -2.0023937 -2.0023534 -2.0021856 -2.0020731 -1.4520593 -0.4077912 -0.4031039 -0.3653390 -0.2112712 -0.2026509 0.1955218 0.2074901 0.3210987 0.3327056 0.3486966 0.3840493 0.3933322 0.4100529 0.4126223 0.4481804 0.4622373 0.4779313 0.4998742 0.5113757 0.5700123 0.5799164 0.8211899 0.8836336 0.9085068 0.9259676 0.9901409 0.9962572 1.0869074 1.1423209 1.1536025 1.1774376 1.1859390 1.1924583 1.2048854 1.2118613 1.2332854 1.2429915 1.3085328 1.3896797 1.4119145 1.4383036 1.4583236 1.5014611 1.5714312 1.6591734 1.6747207 1.7275155 1.7791935 1.7877747 1.8009456 1.8356249 1.8799179 1.9121594 1.9495657 1.9742784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.34000 3959 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846265 -3.3845992 -3.3804019 -3.3803748 -3.3766466 -3.3757353 -2.0032792 -2.0032104 -2.0031880 -2.0031724 -2.0031381 -2.0030658 -2.0023025 -2.0022673 -2.0021878 -2.0021301 -1.4593962 -0.3999508 -0.3866183 -0.3557053 -0.2775449 -0.1906008 0.2264853 0.2812610 0.3102771 0.3106947 0.3467129 0.3636357 0.3712098 0.4520913 0.4655015 0.4856736 0.4910597 0.4935669 0.5731815 0.5974453 0.6705123 0.6987926 0.7253317 0.8238095 0.8631726 0.9127765 0.9367045 0.9808837 0.9828057 1.0244556 1.0713014 1.1037034 1.1124148 1.1581947 1.1720109 1.1739368 1.1923429 1.2468020 1.2700957 1.2765717 1.3116353 1.3602513 1.3650413 1.4824606 1.5731452 1.6222715 1.6553578 1.6631014 1.6992913 1.7161664 1.7830519 1.8700134 1.8948766 1.9338662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 920.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.84000 0.34000 3960 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847804 -3.3845941 -3.3804035 -3.3802200 -3.3766639 -3.3757198 -2.0032765 -2.0032079 -2.0032012 -2.0031688 -2.0031478 -2.0030667 -2.0023010 -2.0022744 -2.0021913 -2.0021398 -1.4596460 -0.4011930 -0.3821719 -0.3564444 -0.2813013 -0.1894513 0.2229014 0.2839653 0.3092453 0.3106705 0.3518473 0.3613791 0.3733003 0.4531437 0.4645308 0.4878808 0.4943107 0.4976450 0.5679732 0.6039596 0.6680367 0.7012190 0.7229588 0.8275463 0.8566233 0.9162744 0.9388361 0.9675601 0.9843225 1.0180001 1.0717656 1.1068089 1.1170814 1.1562085 1.1686213 1.1757563 1.1910450 1.2417321 1.2676755 1.2750787 1.3135851 1.3587738 1.3783253 1.4754013 1.5698577 1.6185919 1.6394124 1.6669839 1.6933518 1.7071555 1.7766563 1.8642484 1.8999045 1.9444624 1.9992349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.34000 3961 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849076 -3.3845802 -3.3804142 -3.3800910 -3.3766765 -3.3757078 -2.0032574 -2.0031994 -2.0031825 -2.0031577 -2.0031450 -2.0030743 -2.0022768 -2.0022586 -2.0021820 -2.0021341 -1.4598373 -0.4022488 -0.3777118 -0.3578423 -0.2842888 -0.1885463 0.2200415 0.2858880 0.3082726 0.3111487 0.3552042 0.3596023 0.3757247 0.4542025 0.4634172 0.4896108 0.4967702 0.5017688 0.5625980 0.6109306 0.6631141 0.7013260 0.7243249 0.8297536 0.8537855 0.9195976 0.9420896 0.9547006 0.9793812 1.0180597 1.0715662 1.1035881 1.1311429 1.1520857 1.1669265 1.1729763 1.1945970 1.2368167 1.2664768 1.2736940 1.3138861 1.3554676 1.3995200 1.4670049 1.5684007 1.6065116 1.6259009 1.6699095 1.6812936 1.7091481 1.7778753 1.8564072 1.9078647 1.9524927 1.9932232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.34000 3962 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849935 -3.3845709 -3.3804216 -3.3800043 -3.3766851 -3.3756996 -2.0032483 -2.0032080 -2.0031868 -2.0031508 -2.0031406 -2.0030869 -2.0022830 -2.0022552 -2.0021885 -2.0021249 -1.4599666 -0.4029926 -0.3736340 -0.3597594 -0.2863664 -0.1879218 0.2180626 0.2870793 0.3076170 0.3116465 0.3570217 0.3584276 0.3778767 0.4551829 0.4623672 0.4907912 0.4984652 0.5052829 0.5579463 0.6177400 0.6568654 0.7011349 0.7267414 0.8277116 0.8571709 0.9221735 0.9430641 0.9477419 0.9695471 1.0220560 1.0736791 1.0967757 1.1442217 1.1505011 1.1660919 1.1718039 1.1940062 1.2325750 1.2660079 1.2720000 1.3134080 1.3532036 1.4214791 1.4588821 1.5654209 1.5953162 1.6140608 1.6648096 1.6802893 1.7088004 1.7838182 1.8512155 1.9105683 1.9608232 1.9891541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.34000 3963 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850370 -3.3845667 -3.3804256 -3.3799605 -3.3766895 -3.3756957 -2.0032446 -2.0032111 -2.0032005 -2.0031681 -2.0031423 -2.0030764 -2.0022843 -2.0022653 -2.0021824 -2.0021404 -1.4600319 -0.4033746 -0.3707054 -0.3615729 -0.2874315 -0.1876033 0.2170533 0.2876367 0.3072880 0.3119528 0.3573967 0.3582375 0.3791291 0.4558456 0.4616638 0.4913908 0.4993383 0.5073980 0.5551491 0.6227090 0.6518917 0.7011174 0.7283625 0.8252669 0.8613297 0.9231455 0.9392664 0.9505869 0.9608756 1.0250102 1.0785970 1.0886831 1.1498061 1.1513375 1.1661385 1.1761593 1.1878701 1.2305249 1.2660134 1.2709280 1.3130622 1.3520400 1.4395169 1.4509384 1.5595352 1.5936610 1.6039409 1.6611008 1.6818133 1.7074780 1.7887735 1.8489172 1.9094291 1.9697738 1.9860697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.16000 0.36000 3964 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847861 -3.3829107 -3.3821266 -3.3802665 -3.3763822 -3.3759801 -2.0033242 -2.0032934 -2.0031972 -2.0031485 -2.0030426 -2.0029973 -2.0023048 -2.0022720 -2.0021605 -2.0020970 -1.4557189 -0.4201710 -0.3774611 -0.3671859 -0.2349787 -0.2033472 0.2219389 0.2532359 0.3079454 0.3243144 0.3364729 0.3572077 0.3922552 0.4270373 0.4460673 0.4596177 0.4647674 0.4700230 0.5652119 0.5822566 0.6264831 0.6426707 0.7694006 0.8587042 0.8653202 0.9178946 0.9322646 0.9850467 1.0030295 1.0667764 1.0968138 1.1407933 1.1704804 1.1804733 1.2040001 1.2150256 1.2321407 1.2727216 1.2872757 1.3036880 1.3338974 1.3845974 1.4212686 1.4474589 1.4605358 1.6155857 1.6939273 1.7218617 1.7827648 1.8185072 1.8428270 1.8659448 1.9028403 1.9381655 1.9810630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 666.695 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.18000 0.36000 3965 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848232 -3.3832606 -3.3817847 -3.3802368 -3.3763479 -3.3760123 -2.0033345 -2.0033193 -2.0031973 -2.0031573 -2.0030372 -2.0029950 -2.0023035 -2.0022831 -2.0021588 -2.0021022 -1.4552444 -0.4213959 -0.3752478 -0.3699867 -0.2307628 -0.2042807 0.2177635 0.2458495 0.3119869 0.3270146 0.3399701 0.3562044 0.3946089 0.4222898 0.4417171 0.4582137 0.4613212 0.4700137 0.5599349 0.5788121 0.6218737 0.6334511 0.7737048 0.8573270 0.8658733 0.9123864 0.9421143 0.9930044 1.0047466 1.0779503 1.1054016 1.1591858 1.1787720 1.1823259 1.2028693 1.2106805 1.2296286 1.2730082 1.2866621 1.3085674 1.3404475 1.3876764 1.4302536 1.4493266 1.4710932 1.6213147 1.6796308 1.7220264 1.7878779 1.8117807 1.8382488 1.8480251 1.9084908 1.9525028 1.9820730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.20000 0.36000 3966 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3836026 -3.3814516 -3.3802079 -3.3763143 -3.3760445 -2.0033425 -2.0033350 -2.0031999 -2.0031686 -2.0030263 -2.0029910 -2.0023166 -2.0022908 -2.0021687 -2.0021013 -1.4547837 -0.4220804 -0.3735091 -0.3726823 -0.2267622 -0.2051344 0.2142678 0.2383423 0.3159650 0.3292714 0.3428297 0.3564200 0.3962871 0.4178771 0.4374028 0.4572246 0.4583037 0.4702783 0.5535621 0.5744712 0.6177048 0.6240327 0.7802883 0.8513284 0.8697138 0.9032646 0.9575526 0.9947675 1.0181562 1.0878359 1.1158262 1.1721659 1.1761006 1.1916004 1.1977768 1.2114053 1.2262850 1.2737170 1.2854203 1.3112577 1.3452401 1.3843701 1.4493013 1.4598140 1.4821114 1.6284973 1.6624593 1.7235597 1.7801274 1.8037766 1.8204946 1.8512468 1.9105392 1.9571908 1.9940854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.22000 0.36000 3967 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848940 -3.3839304 -3.3811320 -3.3801796 -3.3762818 -3.3760747 -2.0033467 -2.0033400 -2.0031970 -2.0031656 -2.0030073 -2.0029715 -2.0022983 -2.0022896 -2.0021612 -2.0020940 -1.4543438 -0.4222346 -0.3760600 -0.3714545 -0.2229681 -0.2059532 0.2115382 0.2311062 0.3195302 0.3305637 0.3447875 0.3584227 0.3971835 0.4140245 0.4332748 0.4543424 0.4582504 0.4706717 0.5465097 0.5689863 0.6116364 0.6170183 0.7887438 0.8461375 0.8680431 0.9031912 0.9683192 0.9979339 1.0364965 1.0965556 1.1272403 1.1660475 1.1719202 1.1994070 1.2036316 1.2163575 1.2227986 1.2751722 1.2850178 1.3137668 1.3436955 1.3846669 1.4706387 1.4769740 1.4933040 1.6329896 1.6504055 1.7232159 1.7618090 1.7863238 1.8211852 1.8533972 1.9117960 1.9596279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.24000 0.36000 3968 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842393 -3.3808315 -3.3801529 -3.3762511 -3.3761034 -2.0033683 -2.0033444 -2.0031984 -2.0031655 -2.0029778 -2.0029681 -2.0023004 -2.0022913 -2.0021599 -2.0020874 -1.4539313 -0.4218790 -0.3791793 -0.3700103 -0.2193789 -0.2067753 0.2095777 0.2243818 0.3225355 0.3306328 0.3462105 0.3618744 0.3973035 0.4108870 0.4294681 0.4513507 0.4594455 0.4710905 0.5391589 0.5622335 0.6040196 0.6122470 0.7982283 0.8427447 0.8626713 0.9111148 0.9719138 1.0057256 1.0562691 1.1043117 1.1375565 1.1531844 1.1649847 1.2031907 1.2083472 1.2203393 1.2295123 1.2765344 1.2867299 1.3164790 1.3340835 1.3929962 1.4843032 1.4988590 1.5086979 1.6232891 1.6567809 1.7172411 1.7405999 1.7737361 1.8220752 1.8570490 1.9106222 1.9659347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.26000 0.36000 3969 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849570 -3.3845253 -3.3805547 -3.3801284 -3.3762224 -3.3761309 -2.0033610 -2.0033550 -2.0031979 -2.0031673 -2.0029630 -2.0029473 -2.0023134 -2.0023026 -2.0021650 -2.0020853 -1.4535524 -0.4210441 -0.3823656 -0.3688235 -0.2160102 -0.2076213 0.2083091 0.2183393 0.3247879 0.3299188 0.3473800 0.3659890 0.3968141 0.4085311 0.4260772 0.4487385 0.4613399 0.4714634 0.5318216 0.5544541 0.5974387 0.6071303 0.8075353 0.8420883 0.8581902 0.9225817 0.9715628 1.0134767 1.0762945 1.1110427 1.1361185 1.1494872 1.1586183 1.2060626 1.2085688 1.2194775 1.2427040 1.2782459 1.2922017 1.3154806 1.3253271 1.4058545 1.4912089 1.5124227 1.5345662 1.6123052 1.6699377 1.7040826 1.7221860 1.7689478 1.8193982 1.8639430 1.9052429 1.9758193 1.9905783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1027.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.28000 0.36000 3970 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849839 -3.3847824 -3.3803048 -3.3801061 -3.3761968 -3.3761542 -2.0033680 -2.0033465 -2.0031831 -2.0031683 -2.0029549 -2.0029218 -2.0023141 -2.0022999 -2.0021648 -2.0020735 -1.4532126 -0.4197676 -0.3855899 -0.3678847 -0.2129080 -0.2084755 0.2075355 0.2131647 0.3256044 0.3296632 0.3481838 0.3701698 0.3960240 0.4069678 0.4231470 0.4466574 0.4636082 0.4717731 0.5247434 0.5462565 0.5922014 0.6012544 0.8152430 0.8442704 0.8571602 0.9354183 0.9703039 1.0161746 1.0952354 1.1151836 1.1297543 1.1438338 1.1639644 1.2070971 1.2092187 1.2194407 1.2496115 1.2822675 1.2988558 1.3056620 1.3293654 1.4203360 1.4927670 1.5196548 1.5618973 1.6058484 1.6832343 1.6923107 1.7065979 1.7697791 1.8156489 1.8723930 1.8963764 1.9757535 1.9853089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.36000 3971 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850085 -3.3850080 -3.3800876 -3.3800869 -3.3761752 -3.3761747 -2.0033849 -2.0033505 -2.0031874 -2.0031687 -2.0029462 -2.0029276 -2.0023549 -2.0023498 -2.0021692 -2.0020870 -1.4529166 -0.4180960 -0.3888310 -0.3671686 -0.2103163 -0.2091241 0.2065194 0.2095036 0.3247413 0.3305634 0.3485081 0.3739732 0.3952007 0.4061780 0.4206470 0.4452409 0.4657028 0.4721709 0.5181659 0.5383384 0.5878252 0.5950856 0.8204220 0.8478881 0.8615720 0.9478383 0.9697374 1.0117728 1.1073173 1.1166044 1.1319489 1.1398446 1.1711006 1.2053764 1.2097804 1.2189109 1.2498129 1.2836186 1.2914716 1.3167826 1.3369287 1.4342353 1.4898435 1.5207600 1.5803690 1.6079216 1.6818850 1.6935949 1.7038307 1.7735058 1.8131618 1.8774335 1.8876919 1.9588090 1.9878026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 663.775 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.32000 0.36000 3972 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850279 -3.3800707 -3.3799038 -3.3761922 -3.3761557 -2.0033806 -2.0033454 -2.0031809 -2.0031668 -2.0029509 -2.0029243 -2.0023512 -2.0023437 -2.0021729 -2.0020850 -1.4526687 -0.4160827 -0.3920653 -0.3666432 -0.2103602 -0.2074622 0.2039074 0.2085781 0.3234743 0.3316528 0.3484014 0.3770642 0.3945188 0.4062054 0.4185169 0.4446350 0.4667159 0.4731424 0.5124220 0.5312256 0.5834127 0.5898205 0.8230198 0.8533059 0.8701532 0.9558253 0.9725702 1.0021141 1.1023821 1.1252015 1.1407321 1.1434395 1.1764507 1.2029509 1.2097011 1.2178541 1.2469236 1.2711591 1.2964168 1.3334160 1.3479003 1.4451653 1.4833615 1.5176152 1.5785958 1.6255200 1.6765517 1.6946881 1.7202858 1.7785346 1.8124947 1.8688700 1.8894226 1.9411227 1.9819244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 662.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.34000 0.36000 3973 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853486 -3.3850442 -3.3800581 -3.3797590 -3.3762061 -3.3761413 -2.0033878 -2.0033564 -2.0031874 -2.0031701 -2.0029468 -2.0029339 -2.0023747 -2.0023513 -2.0021755 -2.0020883 -1.4524722 -0.4137916 -0.3952622 -0.3662759 -0.2110552 -0.2054930 0.2012408 0.2086880 0.3223999 0.3325043 0.3480197 0.3792408 0.3940126 0.4070014 0.4166518 0.4449256 0.4661097 0.4747939 0.5079342 0.5251963 0.5784155 0.5864782 0.8237684 0.8612632 0.8800443 0.9550970 0.9799413 0.9919748 1.0951327 1.1308532 1.1488216 1.1543350 1.1795543 1.1996991 1.2082734 1.2151665 1.2437231 1.2589951 1.3010306 1.3511523 1.3618696 1.4503492 1.4742740 1.5122906 1.5704581 1.6443541 1.6707251 1.7072486 1.7381890 1.7833413 1.8130468 1.8573795 1.8886855 1.9266564 1.9710525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.36000 3974 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854583 -3.3850553 -3.3800487 -3.3796523 -3.3762156 -3.3761305 -2.0033777 -2.0033548 -2.0031777 -2.0031632 -2.0029429 -2.0029285 -2.0023793 -2.0023394 -2.0021736 -2.0020814 -1.4523300 -0.4113116 -0.3983631 -0.3660371 -0.2116239 -0.2040056 0.1992676 0.2089490 0.3216615 0.3330650 0.3475648 0.3805493 0.3936762 0.4083571 0.4149631 0.4460627 0.4643584 0.4764132 0.5050958 0.5204226 0.5738436 0.5845987 0.8236906 0.8704046 0.8899352 0.9471372 0.9842719 0.9884219 1.0902635 1.1353583 1.1532953 1.1655206 1.1819436 1.1975262 1.2065551 1.2127125 1.2411137 1.2491039 1.3043651 1.3674733 1.3791124 1.4484428 1.4630460 1.5071753 1.5640178 1.6569181 1.6695724 1.7226948 1.7574179 1.7861099 1.8128551 1.8486219 1.8812209 1.9184874 1.9588847 1.9872742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.36000 3975 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855246 -3.3850625 -3.3800425 -3.3795892 -3.3762219 -3.3761237 -2.0034058 -2.0033573 -2.0031761 -2.0031660 -2.0029531 -2.0029366 -2.0023931 -2.0023444 -2.0021928 -2.0020804 -1.4522439 -0.4088458 -0.4011907 -0.3659039 -0.2119906 -0.2030846 0.1980762 0.2091587 0.3212522 0.3333655 0.3472124 0.3811913 0.3934827 0.4099419 0.4133796 0.4475826 0.4623022 0.4774528 0.5038747 0.5171606 0.5707491 0.5836018 0.8234463 0.8778732 0.8997547 0.9352565 0.9841377 0.9906310 1.0884861 1.1396616 1.1516362 1.1734217 1.1861749 1.1955491 1.2042797 1.2107142 1.2375227 1.2437288 1.3062754 1.3799603 1.3973451 1.4410986 1.4510543 1.5036629 1.5607756 1.6601397 1.6743458 1.7355643 1.7742139 1.7877393 1.8089598 1.8432495 1.8735644 1.9135782 1.9489162 1.9775436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.40000 0.36000 3976 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855460 -3.3850650 -3.3800395 -3.3795668 -3.3762234 -3.3761209 -2.0033815 -2.0033479 -2.0031620 -2.0031575 -2.0029566 -2.0029226 -2.0023886 -2.0023199 -2.0021920 -2.0020646 -1.4522150 -0.4074028 -0.4027520 -0.3658610 -0.2121169 -0.2027725 0.1976799 0.2092371 0.3211260 0.3334572 0.3470825 0.3813817 0.3934237 0.4111634 0.4122021 0.4483833 0.4612922 0.4778124 0.5036300 0.5159511 0.5696689 0.5832875 0.8233388 0.8807101 0.9060285 0.9277247 0.9846588 0.9910386 1.0883157 1.1429010 1.1484293 1.1770959 1.1886039 1.1953096 1.2032585 1.2104013 1.2352239 1.2427197 1.3070155 1.3852836 1.4081714 1.4344275 1.4454503 1.5024356 1.5600042 1.6603876 1.6770695 1.7410290 1.7782847 1.7958147 1.8015847 1.8417287 1.8711244 1.9114836 1.9450195 1.9742597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 960.504 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.80000 0.36000 3977 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845425 -3.3845095 -3.3804952 -3.3804618 -3.3766268 -3.3757536 -2.0032924 -2.0032140 -2.0031908 -2.0031713 -2.0031399 -2.0030713 -2.0023187 -2.0022727 -2.0021894 -2.0021333 -1.4591102 -0.3994086 -0.3904468 -0.3552893 -0.2726212 -0.1924108 0.2309041 0.2772299 0.3105854 0.3121733 0.3407311 0.3659917 0.3695280 0.4507952 0.4667130 0.4831351 0.4877747 0.4897677 0.5783500 0.5918031 0.6687757 0.6949487 0.7301768 0.8202853 0.8690541 0.9082289 0.9336283 0.9738379 0.9990079 1.0349262 1.0687097 1.1048172 1.1156978 1.1556967 1.1688163 1.1772263 1.1996925 1.2516616 1.2729486 1.2763852 1.3095339 1.3537854 1.3689637 1.4817420 1.5745903 1.6143496 1.6644492 1.6668907 1.7012445 1.7323389 1.7978437 1.8664231 1.8960412 1.9250737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.36000 3978 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847129 -3.3845050 -3.3804952 -3.3802906 -3.3766460 -3.3757364 -2.0032812 -2.0032109 -2.0032036 -2.0031762 -2.0031489 -2.0030675 -2.0023033 -2.0022809 -2.0021915 -2.0021396 -1.4593769 -0.4003095 -0.3864516 -0.3560450 -0.2764240 -0.1911863 0.2273075 0.2802615 0.3099440 0.3114713 0.3459270 0.3636978 0.3715664 0.4519763 0.4659694 0.4855935 0.4906846 0.4939225 0.5729516 0.5980140 0.6673398 0.6975590 0.7262886 0.8238696 0.8622263 0.9130049 0.9356853 0.9773085 0.9858261 1.0262120 1.0713768 1.1074525 1.1161991 1.1562256 1.1724880 1.1744328 1.1928113 1.2469141 1.2704140 1.2761714 1.3124959 1.3571516 1.3737966 1.4756245 1.5711238 1.6163957 1.6490587 1.6760817 1.6971056 1.7184577 1.7866998 1.8611473 1.8973316 1.9329529 1.9957086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.36000 3979 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848596 -3.3844892 -3.3805075 -3.3801422 -3.3766607 -3.3757224 -2.0032733 -2.0032096 -2.0031894 -2.0031671 -2.0031466 -2.0030646 -2.0022835 -2.0022755 -2.0021904 -2.0021339 -1.4595894 -0.4013813 -0.3819912 -0.3574592 -0.2795633 -0.1901767 0.2242643 0.2825865 0.3090693 0.3115690 0.3496662 0.3616502 0.3741085 0.4531920 0.4649238 0.4875932 0.4930966 0.4980409 0.5671594 0.6050207 0.6632030 0.6978730 0.7260001 0.8280879 0.8567785 0.9184235 0.9393383 0.9660239 0.9827892 1.0209211 1.0713155 1.1081331 1.1254746 1.1532153 1.1688739 1.1726108 1.1945416 1.2415654 1.2687991 1.2759613 1.3134215 1.3538658 1.3923843 1.4674773 1.5691906 1.6090151 1.6353065 1.6824717 1.6899450 1.7158834 1.7811518 1.8511831 1.9050934 1.9385917 1.9869291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.36000 3980 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849671 -3.3844782 -3.3805170 -3.3800339 -3.3766711 -3.3757126 -2.0032533 -2.0032098 -2.0031849 -2.0031642 -2.0031407 -2.0030858 -2.0022839 -2.0022740 -2.0021886 -2.0021323 -1.4597439 -0.4022485 -0.3776393 -0.3594465 -0.2819062 -0.1894242 0.2219801 0.2841661 0.3083535 0.3119065 0.3520902 0.3600343 0.3765432 0.4543947 0.4637975 0.4890753 0.4949911 0.5016553 0.5617718 0.6124922 0.6566861 0.6977683 0.7275643 0.8285848 0.8575005 0.9241203 0.9430219 0.9536480 0.9750097 1.0225477 1.0719877 1.1030293 1.1395857 1.1511147 1.1667551 1.1694029 1.1956011 1.2370436 1.2678915 1.2754701 1.3133205 1.3507294 1.4143279 1.4597732 1.5661150 1.5995238 1.6236171 1.6735053 1.6932804 1.7180253 1.7821439 1.8443970 1.9077827 1.9448318 1.9817554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.36000 3981 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850313 -3.3844711 -3.3805227 -3.3799687 -3.3766779 -3.3757061 -2.0032489 -2.0032129 -2.0031985 -2.0031600 -2.0031383 -2.0030835 -2.0022913 -2.0022745 -2.0021886 -2.0021416 -1.4598376 -0.4027970 -0.3739557 -0.3616479 -0.2833526 -0.1889600 0.2205694 0.2850691 0.3079125 0.3122063 0.3534812 0.3589461 0.3782780 0.4553889 0.4628447 0.4899796 0.4962067 0.5042650 0.5578284 0.6194965 0.6496771 0.6978827 0.7291824 0.8262656 0.8622750 0.9295304 0.9427045 0.9480502 0.9648734 1.0262891 1.0752922 1.0949996 1.1500338 1.1521641 1.1628626 1.1720306 1.1914432 1.2338433 1.2674090 1.2749904 1.3130354 1.3488061 1.4333695 1.4541662 1.5588094 1.5968306 1.6118835 1.6669113 1.6969325 1.7177686 1.7863028 1.8417411 1.9038660 1.9543046 1.9783772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.90000 0.36000 3982 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850534 -3.3844693 -3.3805247 -3.3799472 -3.3766799 -3.3757044 -2.0032558 -2.0032122 -2.0032010 -2.0031758 -2.0031381 -2.0030824 -2.0022924 -2.0022726 -2.0021858 -2.0021430 -1.4598691 -0.4029839 -0.3722580 -0.3628419 -0.2838415 -0.1888033 0.2200925 0.2853581 0.3077617 0.3123198 0.3539561 0.3585406 0.3789029 0.4558059 0.4624430 0.4902815 0.4966290 0.5052422 0.5563532 0.6229811 0.6460857 0.6979735 0.7298340 0.8250574 0.8647955 0.9325175 0.9389361 0.9502695 0.9590354 1.0279263 1.0786868 1.0896012 1.1515031 1.1553371 1.1603782 1.1779645 1.1855246 1.2329551 1.2672010 1.2745399 1.3128643 1.3481212 1.4418597 1.4518191 1.5540044 1.6011728 1.6028917 1.6649644 1.6983877 1.7168672 1.7883528 1.8414266 1.9011266 1.9598332 1.9761699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.16000 0.38000 3983 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846972 -3.3830752 -3.3819651 -3.3803574 -3.3763541 -3.3760076 -2.0033335 -2.0033081 -2.0031970 -2.0031454 -2.0030440 -2.0029973 -2.0023089 -2.0022868 -2.0021580 -2.0021166 -1.4554952 -0.4227370 -0.3761396 -0.3665953 -0.2324057 -0.2044064 0.2204910 0.2484450 0.3121693 0.3251638 0.3381597 0.3548919 0.3952070 0.4240338 0.4446183 0.4576194 0.4635467 0.4683659 0.5633340 0.5840228 0.6235388 0.6394177 0.7668145 0.8609856 0.8653474 0.9194313 0.9330469 0.9865121 1.0107273 1.0693408 1.0967135 1.1490244 1.1762806 1.1778878 1.2049643 1.2120125 1.2269440 1.2679652 1.2865385 1.3063478 1.3405035 1.3860852 1.4307350 1.4469294 1.4772051 1.6118332 1.6773657 1.7285983 1.7789154 1.8040201 1.8399396 1.8524055 1.9092078 1.9535783 1.9802678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1049.850 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.18000 0.38000 3984 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847339 -3.3834227 -3.3816268 -3.3803277 -3.3763208 -3.3760395 -2.0033395 -2.0033291 -2.0032003 -2.0031566 -2.0030306 -2.0029957 -2.0023043 -2.0022898 -2.0021654 -2.0021099 -1.4550494 -0.4235751 -0.3741212 -0.3694275 -0.2285253 -0.2052468 0.2169355 0.2415301 0.3156476 0.3276723 0.3411757 0.3546372 0.3971629 0.4194269 0.4404328 0.4567897 0.4603196 0.4685792 0.5575522 0.5798550 0.6194297 0.6301964 0.7721291 0.8562047 0.8696167 0.9080815 0.9489062 0.9998576 1.0109401 1.0784641 1.1066134 1.1654293 1.1744441 1.1844426 1.1998998 1.2110510 1.2242943 1.2679887 1.2856664 1.3089139 1.3464692 1.3843872 1.4470409 1.4552215 1.4886854 1.6194927 1.6641106 1.7263534 1.7755621 1.7996192 1.8176030 1.8505604 1.9088977 1.9652886 1.9880971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.20000 0.38000 3985 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3837576 -3.3812996 -3.3802988 -3.3762876 -3.3760712 -2.0033444 -2.0033380 -2.0032009 -2.0031673 -2.0030139 -2.0029766 -2.0023002 -2.0022909 -2.0021700 -2.0021046 -1.4546203 -0.4238601 -0.3727183 -0.3720571 -0.2248283 -0.2060410 0.2141202 0.2346230 0.3188883 0.3294436 0.3434144 0.3559298 0.3983326 0.4153039 0.4363127 0.4562203 0.4579146 0.4689730 0.5508270 0.5745648 0.6154686 0.6214800 0.7796028 0.8502684 0.8720318 0.9017492 0.9632531 1.0061516 1.0232777 1.0859741 1.1185972 1.1675304 1.1704384 1.1934578 1.1995054 1.2130280 1.2206796 1.2691772 1.2845869 1.3110073 1.3495673 1.3803403 1.4697592 1.4705695 1.4993152 1.6285807 1.6502089 1.7221170 1.7580902 1.7911804 1.8094661 1.8524804 1.9070902 1.9693664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.22000 0.38000 3986 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848026 -3.3840763 -3.3809890 -3.3802709 -3.3762560 -3.3761010 -2.0033643 -2.0033425 -2.0032019 -2.0031649 -2.0029853 -2.0029683 -2.0022929 -2.0022815 -2.0021597 -2.0020988 -1.4542144 -0.4236076 -0.3756042 -0.3707985 -0.2213150 -0.2068228 0.2120638 0.2280392 0.3217419 0.3299912 0.3450478 0.3587618 0.3986562 0.4118739 0.4323999 0.4538422 0.4584854 0.4694354 0.5436328 0.5680209 0.6098426 0.6152222 0.7886652 0.8453168 0.8681155 0.9056457 0.9731530 1.0093643 1.0432212 1.0927236 1.1307209 1.1551855 1.1637163 1.2027102 1.2056255 1.2172650 1.2196979 1.2713695 1.2841108 1.3135226 1.3438455 1.3841399 1.4866243 1.4942013 1.5107839 1.6277558 1.6490054 1.7120497 1.7398283 1.7753109 1.8131296 1.8555805 1.9060609 1.9735809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.24000 0.38000 3987 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848337 -3.3843741 -3.3806993 -3.3802455 -3.3762260 -3.3761286 -2.0033510 -2.0033461 -2.0031986 -2.0031622 -2.0029743 -2.0029519 -2.0023125 -2.0022853 -2.0021689 -2.0020829 -1.4538378 -0.4228435 -0.3788274 -0.3695782 -0.2180148 -0.2075972 0.2107098 0.2219922 0.3241715 0.3293782 0.3464267 0.3624524 0.3982315 0.4092664 0.4288161 0.4513236 0.4602786 0.4698933 0.5363691 0.5604311 0.6033827 0.6105011 0.7984967 0.8422810 0.8623221 0.9156782 0.9774519 1.0142602 1.0641221 1.0988015 1.1389523 1.1436932 1.1557980 1.2057861 1.2093773 1.2165908 1.2321783 1.2742169 1.2853554 1.3163276 1.3317514 1.3950124 1.4989184 1.5105517 1.5306615 1.6168387 1.6619268 1.6967056 1.7233295 1.7664938 1.8138321 1.8611169 1.9040691 1.9794432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.26000 0.38000 3988 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848621 -3.3846463 -3.3804351 -3.3802220 -3.3761990 -3.3761533 -2.0033551 -2.0033467 -2.0031946 -2.0031643 -2.0029595 -2.0029305 -2.0023101 -2.0023014 -2.0021642 -2.0020814 -1.4534959 -0.4216023 -0.3821373 -0.3686083 -0.2150273 -0.2082965 0.2099158 0.2166579 0.3259388 0.3283505 0.3474833 0.3663629 0.3973350 0.4074905 0.4256427 0.4491834 0.4625423 0.4703379 0.5293510 0.5523625 0.5977131 0.6054164 0.8080380 0.8420018 0.8582326 0.9281445 0.9780225 1.0171502 1.0846015 1.1036037 1.1304092 1.1420908 1.1570993 1.2079535 1.2092494 1.2172547 1.2437354 1.2776533 1.2903815 1.3136633 1.3242492 1.4087537 1.5036304 1.5194970 1.5553575 1.6089661 1.6735124 1.6878506 1.7066781 1.7643790 1.8123725 1.8687791 1.8995438 1.9830799 1.9889676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 961.256 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.28000 0.38000 3989 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848885 -3.3848878 -3.3802010 -3.3802008 -3.3761759 -3.3761754 -2.0033796 -2.0033477 -2.0031885 -2.0031680 -2.0029509 -2.0029196 -2.0023349 -2.0023023 -2.0021686 -2.0020838 -1.4531936 -0.4199273 -0.3855064 -0.3678676 -0.2126973 -0.2086068 0.2092791 0.2123833 0.3256196 0.3288617 0.3480296 0.3700561 0.3963013 0.4064930 0.4228944 0.4475507 0.4646500 0.4709517 0.5228537 0.5445063 0.5927313 0.5999071 0.8160664 0.8444990 0.8575789 0.9413566 0.9770588 1.0140977 1.1013248 1.1060848 1.1264293 1.1391018 1.1645134 1.2075517 1.2093998 1.2181845 1.2488178 1.2823299 1.2962356 1.3041832 1.3290843 1.4229050 1.5017903 1.5224041 1.5730989 1.6081057 1.6755039 1.6914953 1.6995245 1.7662269 1.8109213 1.8757695 1.8929163 1.9667787 1.9889183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.38000 3990 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850963 -3.3849099 -3.3801830 -3.3800002 -3.3761947 -3.3761550 -2.0033764 -2.0033420 -2.0031853 -2.0031681 -2.0029558 -2.0029240 -2.0023470 -2.0023198 -2.0021733 -2.0020793 -1.4529351 -0.4178708 -0.3889087 -0.3673239 -0.2118583 -0.2077215 0.2072032 0.2106534 0.3242209 0.3302725 0.3480213 0.3732141 0.3953719 0.4062477 0.4205274 0.4465432 0.4657286 0.4721814 0.5171847 0.5374399 0.5876694 0.5948859 0.8216081 0.8487646 0.8618274 0.9535428 0.9758081 1.0049624 1.0996995 1.1152324 1.1318159 1.1433679 1.1707903 1.2049978 1.2095020 1.2183785 1.2480939 1.2801633 1.2926896 1.3161018 1.3373224 1.4351865 1.4945286 1.5205201 1.5727406 1.6204314 1.6774504 1.6882402 1.7159691 1.7705624 1.8108748 1.8750783 1.8900010 1.9474735 1.9831185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1185.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.32000 0.38000 3991 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852665 -3.3849281 -3.3801678 -3.3798359 -3.3762105 -3.3761380 -2.0033894 -2.0033446 -2.0031822 -2.0031663 -2.0029520 -2.0029322 -2.0023559 -2.0023145 -2.0021754 -2.0020806 -1.4527240 -0.4154946 -0.3923117 -0.3669424 -0.2121647 -0.2060084 0.2043900 0.2106290 0.3229547 0.3315925 0.3475573 0.3756229 0.3946403 0.4067467 0.4184589 0.4462322 0.4653964 0.4740032 0.5126897 0.5314985 0.5820247 0.5912922 0.8244437 0.8549429 0.8699788 0.9604844 0.9760730 0.9936484 1.0937988 1.1210837 1.1431152 1.1528595 1.1751200 1.2018832 1.2087204 1.2170203 1.2450383 1.2679665 1.2973186 1.3330627 1.3487871 1.4429813 1.4830647 1.5162187 1.5636334 1.6373133 1.6706507 1.7064072 1.7326758 1.7764965 1.8123659 1.8660970 1.8892092 1.9317133 1.9717687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.34000 0.38000 3992 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3849419 -3.3801570 -3.3797100 -3.3762221 -3.3761254 -2.0033845 -2.0033536 -2.0031822 -2.0031633 -2.0029559 -2.0029323 -2.0023773 -2.0023358 -2.0021775 -2.0020829 -1.4525631 -0.4128805 -0.3956642 -0.3666898 -0.2126814 -0.2044209 0.2021634 0.2108521 0.3220094 0.3327202 0.3468273 0.3772280 0.3941110 0.4078927 0.4165753 0.4466240 0.4640776 0.4757395 0.5096764 0.5268224 0.5765283 0.5890055 0.8253800 0.8630518 0.8797041 0.9556590 0.9795836 0.9863400 1.0896996 1.1261867 1.1523477 1.1623629 1.1786123 1.1992052 1.2071731 1.2137553 1.2421380 1.2567180 1.3011277 1.3505786 1.3635408 1.4439499 1.4684786 1.5116340 1.5554093 1.6511889 1.6685365 1.7259924 1.7503547 1.7823282 1.8140261 1.8569561 1.8805705 1.9239623 1.9592334 1.9989569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.36000 0.38000 3993 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854850 -3.3849510 -3.3801502 -3.3796247 -3.3762302 -3.3761176 -2.0033822 -2.0033698 -2.0031863 -2.0031696 -2.0029567 -2.0029348 -2.0023980 -2.0023326 -2.0021939 -2.0020900 -1.4524547 -0.4101736 -0.3988468 -0.3665381 -0.2131067 -0.2032739 0.2006742 0.2110650 0.3214103 0.3335903 0.3460849 0.3781455 0.3937688 0.4094625 0.4147798 0.4475243 0.4623481 0.4769222 0.5081533 0.5234928 0.5722218 0.5876322 0.8254935 0.8710975 0.8898517 0.9432481 0.9812055 0.9854388 1.0886443 1.1319428 1.1538951 1.1689783 1.1841983 1.1986153 1.2049670 1.2103335 1.2398777 1.2478445 1.3035735 1.3660803 1.3810742 1.4387401 1.4518677 1.5082449 1.5506673 1.6579214 1.6727872 1.7410253 1.7683624 1.7867865 1.8137278 1.8501161 1.8704115 1.9185495 1.9497513 1.9845698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.38000 3994 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855290 -3.3849559 -3.3801464 -3.3795821 -3.3762339 -3.3761128 -2.0033865 -2.0033693 -2.0031792 -2.0031626 -2.0029648 -2.0029346 -2.0023966 -2.0023352 -2.0021954 -2.0020815 -1.4524001 -0.4078656 -0.4013874 -0.3664674 -0.2133394 -0.2026783 0.1999326 0.2111864 0.3211260 0.3340845 0.3456090 0.3785451 0.3936019 0.4112198 0.4130070 0.4483646 0.4610166 0.4774821 0.5076855 0.5216962 0.5698716 0.5869785 0.8254246 0.8761000 0.8988370 0.9316619 0.9818583 0.9855160 1.0892359 1.1391266 1.1474947 1.1742096 1.1886498 1.1995860 1.2023941 1.2086950 1.2376830 1.2435357 1.3049905 1.3764362 1.3974534 1.4321560 1.4367574 1.5064918 1.5488909 1.6596451 1.6778809 1.7501571 1.7756965 1.7963389 1.8086735 1.8457514 1.8668912 1.9126902 1.9453298 1.9765159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.38000 3995 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844506 -3.3844117 -3.3805958 -3.3805567 -3.3766053 -3.3757735 -2.0032964 -2.0032185 -2.0031929 -2.0031681 -2.0031393 -2.0030694 -2.0023208 -2.0022761 -2.0021886 -2.0021326 -1.4588118 -0.4002277 -0.3927323 -0.3548548 -0.2677907 -0.1941889 0.2350448 0.2730012 0.3110239 0.3137742 0.3350550 0.3664820 0.3697302 0.4493863 0.4674649 0.4803885 0.4850550 0.4858857 0.5835571 0.5868182 0.6663144 0.6913087 0.7355296 0.8178040 0.8736215 0.9030473 0.9308360 0.9652037 1.0150153 1.0444263 1.0669865 1.1100780 1.1204027 1.1513261 1.1640832 1.1823085 1.2102235 1.2558405 1.2749054 1.2756421 1.3068496 1.3481748 1.3756214 1.4797512 1.5755331 1.5999418 1.6668781 1.6708337 1.7077131 1.7484303 1.8154081 1.8617000 1.9030392 1.9218342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 830.036 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.38000 3996 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846363 -3.3844075 -3.3805953 -3.3803695 -3.3766259 -3.3757545 -2.0032863 -2.0032136 -2.0032008 -2.0031695 -2.0031399 -2.0030673 -2.0023116 -2.0022713 -2.0021890 -2.0021369 -1.4590910 -0.3996984 -0.3903215 -0.3556203 -0.2715869 -0.1929129 0.2316175 0.2762908 0.3104564 0.3127801 0.3400022 0.3660925 0.3697778 0.4506525 0.4671022 0.4830720 0.4874513 0.4902053 0.5780317 0.5924300 0.6659925 0.6939606 0.7306917 0.8205701 0.8675174 0.9073506 0.9329009 0.9723844 1.0003415 1.0358044 1.0703777 1.1088769 1.1200592 1.1532546 1.1721355 1.1775272 1.1989184 1.2516041 1.2727091 1.2765011 1.3102789 1.3547859 1.3738061 1.4747179 1.5716973 1.6083823 1.6565499 1.6789812 1.7013286 1.7334795 1.8020613 1.8595774 1.8978627 1.9266471 1.9932577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.82000 0.38000 3997 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3843904 -3.3806096 -3.3802027 -3.3766432 -3.3757388 -2.0032843 -2.0032132 -2.0031990 -2.0031719 -2.0031486 -2.0030687 -2.0023101 -2.0022844 -2.0021958 -2.0021386 -1.4593205 -0.4004747 -0.3862356 -0.3570407 -0.2748180 -0.1918187 0.2285264 0.2789871 0.3098194 0.3123763 0.3438504 0.3639468 0.3722728 0.4519778 0.4662546 0.4853323 0.4896209 0.4943671 0.5718956 0.5990536 0.6631366 0.6943129 0.7288350 0.8254975 0.8604874 0.9135476 0.9369919 0.9731936 0.9895679 1.0255596 1.0723571 1.1126160 1.1230387 1.1516745 1.1696596 1.1769565 1.1955676 1.2464196 1.2705761 1.2771895 1.3117690 1.3543240 1.3865825 1.4670248 1.5690649 1.6070394 1.6443337 1.6877314 1.6984787 1.7249376 1.7917620 1.8485406 1.9041956 1.9293326 1.9820157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.116 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.38000 3998 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849303 -3.3843773 -3.3806200 -3.3800736 -3.3766558 -3.3757270 -2.0032707 -2.0032150 -2.0031967 -2.0031664 -2.0031505 -2.0030758 -2.0022908 -2.0022825 -2.0021953 -2.0021326 -1.4594963 -0.4013698 -0.3818113 -0.3590629 -0.2773569 -0.1909535 0.2260448 0.2809600 0.3091962 0.3123842 0.3465977 0.3620656 0.3749066 0.4533620 0.4651606 0.4871089 0.4915303 0.4980188 0.5658995 0.6065139 0.6573024 0.6941465 0.7292321 0.8282716 0.8583458 0.9206167 0.9412389 0.9637798 0.9825715 1.0217412 1.0728692 1.1113178 1.1335507 1.1502647 1.1651487 1.1740963 1.1965628 1.2412707 1.2692998 1.2778761 1.3119415 1.3509025 1.4072174 1.4593911 1.5656738 1.6012230 1.6336276 1.6790966 1.7062025 1.7253444 1.7862995 1.8398270 1.9093979 1.9304038 1.9748262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.38000 3999 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850168 -3.3843686 -3.3806277 -3.3799870 -3.3766642 -3.3757191 -2.0032646 -2.0032186 -2.0031963 -2.0031704 -2.0031413 -2.0030929 -2.0022973 -2.0022780 -2.0021927 -2.0021406 -1.4596153 -0.4020463 -0.3776844 -0.3614662 -0.2791037 -0.1903558 0.2243228 0.2822219 0.3087384 0.3125245 0.3483814 0.3606640 0.3770276 0.4546538 0.4640634 0.4883207 0.4929732 0.5008620 0.5609910 0.6143619 0.6495946 0.6943403 0.7303983 0.8268506 0.8624501 0.9281579 0.9447083 0.9530772 0.9720662 1.0247902 1.0743200 1.1044515 1.1454404 1.1514309 1.1625544 1.1718809 1.1944191 1.2375574 1.2684648 1.2782533 1.3116922 1.3481351 1.4270126 1.4547835 1.5580733 1.5985935 1.6224481 1.6705561 1.7113792 1.7275328 1.7857428 1.8371650 1.9031840 1.9385216 1.9710330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.38000 4000 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850592 -3.3843638 -3.3806315 -3.3799430 -3.3766685 -3.3757146 -2.0032499 -2.0032146 -2.0031919 -2.0031781 -2.0031364 -2.0030779 -2.0022896 -2.0022722 -2.0021826 -2.0021389 -1.4596753 -0.4024017 -0.3747474 -0.3635115 -0.2799930 -0.1900502 0.2234438 0.2828369 0.3085022 0.3126325 0.3492836 0.3598994 0.3782037 0.4555160 0.4633094 0.4889414 0.4937552 0.5024711 0.5581795 0.6209487 0.6427677 0.6946202 0.7312511 0.8248635 0.8670261 0.9352057 0.9436776 0.9490864 0.9623559 1.0281711 1.0769369 1.0975324 1.1500864 1.1559040 1.1603052 1.1757425 1.1881677 1.2357113 1.2680861 1.2784423 1.3116629 1.3466737 1.4369866 1.4565241 1.5494754 1.6019985 1.6118576 1.6665753 1.7147645 1.7270817 1.7867752 1.8388084 1.8954094 1.9470994 1.9681745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.16000 0.40000 4001 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845992 -3.3832390 -3.3818055 -3.3804565 -3.3763260 -3.3760345 -2.0033347 -2.0033201 -2.0031919 -2.0031438 -2.0030331 -2.0029979 -2.0023070 -2.0022953 -2.0021560 -2.0021123 -1.4552994 -0.4249602 -0.3749473 -0.3660728 -0.2302744 -0.2052334 0.2193177 0.2440829 0.3160071 0.3262009 0.3394588 0.3529217 0.3980396 0.4212404 0.4433659 0.4559489 0.4622466 0.4667535 0.5618161 0.5855573 0.6210955 0.6361512 0.7647580 0.8611338 0.8677784 0.9146368 0.9375982 0.9920488 1.0167115 1.0722758 1.0989370 1.1567014 1.1707528 1.1818487 1.2029567 1.2108544 1.2223904 1.2622935 1.2859295 1.3070787 1.3455095 1.3855964 1.4442117 1.4515480 1.4948301 1.6107016 1.6605708 1.7331349 1.7696928 1.7882082 1.8211447 1.8545557 1.9093510 1.9705322 1.9838525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.18000 0.40000 4002 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846353 -3.3835803 -3.3814722 -3.3804272 -3.3762930 -3.3760664 -2.0033428 -2.0033317 -2.0032017 -2.0031558 -2.0030214 -2.0029965 -2.0023074 -2.0022966 -2.0021626 -2.0021116 -1.4548853 -0.4253934 -0.3731509 -0.3689524 -0.2267301 -0.2059851 0.2164787 0.2376477 0.3187750 0.3284077 0.3418728 0.3536130 0.3995138 0.4168540 0.4393606 0.4557620 0.4594049 0.4671163 0.5555413 0.5806280 0.6175121 0.6272044 0.7710109 0.8553044 0.8731072 0.9039467 0.9526193 1.0095244 1.0175026 1.0789070 1.1099181 1.1651634 1.1701417 1.1839457 1.2004048 1.2116993 1.2191705 1.2628504 1.2848888 1.3087125 1.3512783 1.3800083 1.4617054 1.4695514 1.5054975 1.6211417 1.6490874 1.7246309 1.7551775 1.7939240 1.7979425 1.8543031 1.9047077 1.9799399 1.9964367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 849.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.20000 0.40000 4003 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846696 -3.3839073 -3.3811525 -3.3803983 -3.3762601 -3.3760978 -2.0033436 -2.0033384 -2.0032034 -2.0031619 -2.0029926 -2.0029797 -2.0022963 -2.0022891 -2.0021654 -2.0020902 -1.4544904 -0.4252650 -0.3721500 -0.3714862 -0.2233532 -0.2067049 0.2143986 0.2313149 0.3212635 0.3295241 0.3436701 0.3558485 0.4001059 0.4130977 0.4354423 0.4554981 0.4578517 0.4676165 0.5485599 0.5743782 0.6139430 0.6192410 0.7791630 0.8494486 0.8735571 0.9012422 0.9658393 1.0170494 1.0315969 1.0841322 1.1225277 1.1570728 1.1636445 1.1962533 1.2026002 1.2142560 1.2162493 1.2646419 1.2839319 1.3107826 1.3523792 1.3768741 1.4809256 1.4922852 1.5155277 1.6279498 1.6433086 1.7087955 1.7400296 1.7776635 1.8025537 1.8560004 1.9016209 1.9836104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.22000 0.40000 4004 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847021 -3.3842162 -3.3808515 -3.3803710 -3.3762295 -3.3761265 -2.0033485 -2.0033436 -2.0032011 -2.0031609 -2.0029840 -2.0029746 -2.0022954 -2.0022769 -2.0021641 -2.0020866 -1.4541205 -0.4245963 -0.3752686 -0.3703280 -0.2201824 -0.2073859 0.2130365 0.2253479 0.3234645 0.3293173 0.3452252 0.3591117 0.3998312 0.4101704 0.4317483 0.4535231 0.4591324 0.4681611 0.5413725 0.5669555 0.6090057 0.6135270 0.7885988 0.8447218 0.8680936 0.9083804 0.9755557 1.0190820 1.0528026 1.0890042 1.1342839 1.1441008 1.1543974 1.2053398 1.2066947 1.2147249 1.2219734 1.2674909 1.2835094 1.3133305 1.3429890 1.3843376 1.4986989 1.5103689 1.5297131 1.6199684 1.6549710 1.6901697 1.7246240 1.7658675 1.8069045 1.8597276 1.9002715 1.9867090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.587 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.24000 0.40000 4005 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847315 -3.3845012 -3.3805742 -3.3803460 -3.3762012 -3.3761524 -2.0033446 -2.0033372 -2.0031968 -2.0031586 -2.0029669 -2.0029397 -2.0022953 -2.0022868 -2.0021606 -2.0020837 -1.4537810 -0.4234177 -0.3786098 -0.3693367 -0.2173344 -0.2079432 0.2122812 0.2199377 0.3254166 0.3281620 0.3465513 0.3627490 0.3988953 0.4081432 0.4283898 0.4514800 0.4613342 0.4687499 0.5343771 0.5589122 0.6033679 0.6089956 0.7985930 0.8420483 0.8623747 0.9197440 0.9809388 1.0204041 1.0737836 1.0932919 1.1319555 1.1403522 1.1507085 1.2077720 1.2098831 1.2142607 1.2349300 1.2713481 1.2848287 1.3162755 1.3295696 1.3969228 1.5101518 1.5190353 1.5501587 1.6124698 1.6636510 1.6833870 1.7072355 1.7611107 1.8082247 1.8658904 1.8988098 1.9877967 1.9997179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.40000 4006 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847586 -3.3847581 -3.3803242 -3.3803235 -3.3761765 -3.3761756 -2.0033558 -2.0033379 -2.0031870 -2.0031618 -2.0029435 -2.0029240 -2.0022916 -2.0022818 -2.0021535 -2.0020798 -1.4534769 -0.4217692 -0.3820569 -0.3685799 -0.2150935 -0.2081235 0.2119042 0.2152937 0.3265161 0.3272337 0.3474109 0.3663007 0.3976675 0.4069448 0.4254205 0.4497941 0.4634758 0.4695759 0.5278910 0.5509723 0.5979961 0.6043046 0.8082668 0.8421410 0.8587478 0.9325162 0.9828458 1.0177942 1.0915694 1.0968387 1.1243008 1.1388085 1.1575291 1.2088541 1.2095266 1.2159820 1.2450009 1.2764531 1.2891950 1.3116802 1.3239801 1.4109137 1.5111441 1.5237476 1.5656730 1.6100646 1.6649282 1.6904168 1.6975517 1.7607435 1.8083624 1.8730545 1.8954449 1.9755107 1.9931011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.28000 0.40000 4007 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849844 -3.3847826 -3.3803046 -3.3801064 -3.3761974 -3.3761540 -2.0033715 -2.0033536 -2.0031908 -2.0031662 -2.0029607 -2.0029272 -2.0023491 -2.0023137 -2.0021742 -2.0020898 -1.4532122 -0.4197008 -0.3855808 -0.3680272 -0.2139114 -0.2075065 0.2104971 0.2127346 0.3249200 0.3288174 0.3476634 0.3694477 0.3964679 0.4064729 0.4228278 0.4485652 0.4646565 0.4710607 0.5222239 0.5437836 0.5924607 0.5997993 0.8165821 0.8449643 0.8583642 0.9450421 0.9827095 1.0092803 1.0931645 1.1074183 1.1243227 1.1431032 1.1642833 1.2069595 1.2090479 1.2175964 1.2483412 1.2815838 1.2937700 1.3034438 1.3290354 1.4240099 1.5039419 1.5237946 1.5664795 1.6167674 1.6769234 1.6788488 1.7146369 1.7633959 1.8091169 1.8769188 1.8915104 1.9552107 1.9857517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.40000 4008 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851736 -3.3848027 -3.3802886 -3.3799232 -3.3762149 -3.3761357 -2.0033837 -2.0033613 -2.0031876 -2.0031721 -2.0029579 -2.0029367 -2.0023504 -2.0023181 -2.0021751 -2.0020956 -1.4529907 -0.4172716 -0.3891467 -0.3676417 -0.2137758 -0.2061289 0.2074918 0.2127083 0.3234770 0.3303492 0.3473311 0.3719858 0.3954727 0.4067047 0.4205580 0.4478691 0.4645769 0.4730986 0.5176792 0.5377770 0.5863424 0.5962044 0.8225099 0.8498277 0.8622770 0.9550483 0.9814903 0.9970203 1.0900089 1.1129096 1.1344559 1.1529950 1.1694274 1.2038116 1.2083962 1.2181663 1.2468633 1.2765987 1.2932964 1.3156333 1.3377942 1.4337709 1.4912197 1.5207750 1.5573727 1.6303781 1.6684610 1.7021310 1.7306629 1.7687614 1.8116784 1.8725575 1.8900856 1.9372385 1.9730704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.32000 0.40000 4009 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853245 -3.3848186 -3.3802756 -3.3797779 -3.3762282 -3.3761208 -2.0033831 -2.0033532 -2.0031824 -2.0031691 -2.0029634 -2.0029332 -2.0023769 -2.0023174 -2.0021797 -2.0020838 -1.4528153 -0.4145582 -0.3927071 -0.3673867 -0.2141133 -0.2045884 0.2050127 0.2129634 0.3223366 0.3318315 0.3465365 0.3738135 0.3947093 0.4075970 0.4185053 0.4477246 0.4636399 0.4750045 0.5145107 0.5331645 0.5800847 0.5936456 0.8256661 0.8565296 0.8698493 0.9575270 0.9801552 0.9867258 1.0876207 1.1174548 1.1463238 1.1629582 1.1736022 1.2007507 1.2073377 1.2161088 1.2437085 1.2650185 1.2976195 1.3326763 1.3498421 1.4373862 1.4748927 1.5166683 1.5479454 1.6440362 1.6658194 1.7270850 1.7452914 1.7759898 1.8151456 1.8644141 1.8822056 1.9288458 1.9588127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.34000 0.40000 4010 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854338 -3.3848300 -3.3802661 -3.3796715 -3.3762382 -3.3761100 -2.0033740 -2.0033543 -2.0031805 -2.0031678 -2.0029609 -2.0029386 -2.0023790 -2.0023062 -2.0021771 -2.0020855 -1.4526884 -0.4116772 -0.3961710 -0.3672300 -0.2145222 -0.2033058 0.2032521 0.2132041 0.3215386 0.3332184 0.3454969 0.3749730 0.3941759 0.4090108 0.4165705 0.4480541 0.4622815 0.4763430 0.5127332 0.5299707 0.5746121 0.5919372 0.8268637 0.8642373 0.8793623 0.9481738 0.9807944 0.9822991 1.0878766 1.1232212 1.1543247 1.1666464 1.1803102 1.2003411 1.2059574 1.2118897 1.2410660 1.2548128 1.3009565 1.3498751 1.3652418 1.4338758 1.4563814 1.5135840 1.5415729 1.6530521 1.6698567 1.7452206 1.7616978 1.7835056 1.8173817 1.8565902 1.8705082 1.9251047 1.9489624 1.9964462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.40000 4011 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848369 -3.3802606 -3.3796080 -3.3762444 -3.3761042 -2.0033926 -2.0033677 -2.0031877 -2.0031698 -2.0029677 -2.0029371 -2.0023964 -2.0023114 -2.0021963 -2.0020859 -1.4526116 -0.4089117 -0.3992772 -0.3671467 -0.2148206 -0.2024773 0.2022070 0.2133620 0.3210741 0.3343151 0.3445473 0.3755845 0.3938571 0.4107249 0.4146895 0.4485878 0.4610042 0.4770535 0.5120181 0.5281163 0.5708358 0.5909508 0.8271865 0.8704570 0.8893673 0.9349627 0.9803473 0.9819809 1.0896699 1.1309911 1.1506692 1.1707631 1.1866067 1.2026434 1.2036522 1.2073583 1.2393321 1.2474130 1.3027808 1.3639106 1.3824110 1.4263712 1.4375169 1.5119066 1.5384491 1.6566524 1.6771538 1.7549766 1.7730990 1.7933211 1.8156336 1.8497526 1.8652875 1.9174335 1.9475183 1.9827360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.40000 4012 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855223 -3.3848397 -3.3802595 -3.3795857 -3.3762464 -3.3761020 -2.0033811 -2.0033801 -2.0031957 -2.0031683 -2.0029735 -2.0029453 -2.0023972 -2.0023299 -2.0021976 -2.0020814 -1.4525858 -0.4074178 -0.4008832 -0.3671208 -0.2149282 -0.2021926 0.2018618 0.2134157 0.3209206 0.3347588 0.3441423 0.3757717 0.3937545 0.4121496 0.4132372 0.4488629 0.4604569 0.4772769 0.5118575 0.5275118 0.5694799 0.5906288 0.8272364 0.8728075 0.8950067 0.9279011 0.9797564 0.9822978 1.0906528 1.1399662 1.1416131 1.1733582 1.1894748 1.2007376 1.2052047 1.2059055 1.2384890 1.2446814 1.3032092 1.3699216 1.3929316 1.4231957 1.4254730 1.5113167 1.5376064 1.6576564 1.6805445 1.7590283 1.7736628 1.8064718 1.8073153 1.8474965 1.8652276 1.9128522 1.9482518 1.9772644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 981.849 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.76000 0.40000 4013 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843519 -3.3843053 -3.3807042 -3.3806591 -3.3765821 -3.3757952 -2.0033042 -2.0032236 -2.0031921 -2.0031636 -2.0031395 -2.0030841 -2.0023271 -2.0022797 -2.0021881 -2.0021268 -1.4585056 -0.4031489 -0.3927006 -0.3544084 -0.2631246 -0.1958898 0.2386492 0.2686591 0.3116021 0.3153859 0.3300893 0.3645030 0.3724268 0.4479083 0.4675608 0.4774486 0.4819269 0.4829807 0.5827560 0.5887163 0.6631784 0.6879860 0.7405480 0.8168256 0.8751767 0.9000770 0.9282748 0.9555696 1.0287566 1.0478542 1.0740463 1.1175464 1.1255774 1.1459190 1.1597119 1.1872352 1.2228363 1.2588595 1.2727092 1.2781700 1.3041465 1.3434314 1.3844148 1.4766905 1.5753390 1.5807506 1.6653157 1.6741883 1.7161923 1.7651698 1.8332836 1.8561911 1.9153942 1.9237926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.40000 4014 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843031 -3.3807032 -3.3804577 -3.3766044 -3.3757744 -2.0032975 -2.0032182 -2.0032032 -2.0031714 -2.0031413 -2.0030696 -2.0023202 -2.0022811 -2.0021929 -2.0021390 -1.4587927 -0.4003252 -0.3927734 -0.3551773 -0.2668596 -0.1945903 0.2356266 0.2721226 0.3109773 0.3143231 0.3344049 0.3667674 0.3697200 0.4492050 0.4677165 0.4803330 0.4846057 0.4866232 0.5831263 0.5875551 0.6638531 0.6905580 0.7355726 0.8182975 0.8716001 0.9011472 0.9305493 0.9641861 1.0162251 1.0440743 1.0710314 1.1127086 1.1258234 1.1487501 1.1692228 1.1821472 1.2089093 1.2555442 1.2728691 1.2770032 1.3074259 1.3508156 1.3786225 1.4726404 1.5706735 1.5950232 1.6609178 1.6785754 1.7083929 1.7497170 1.8195499 1.8578353 1.9012488 1.9271518 1.9923057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.40000 4015 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847365 -3.3842846 -3.3807187 -3.3802719 -3.3766236 -3.3757571 -2.0032895 -2.0032199 -2.0032017 -2.0031768 -2.0031576 -2.0030698 -2.0023125 -2.0022922 -2.0021956 -2.0021382 -1.4590349 -0.3998043 -0.3901149 -0.3565947 -0.2701242 -0.1934351 0.2326542 0.2751619 0.3104496 0.3135886 0.3380551 0.3664011 0.3702999 0.4505828 0.4672175 0.4828463 0.4864936 0.4907967 0.5767281 0.5934899 0.6624194 0.6908038 0.7326221 0.8230905 0.8639131 0.9066354 0.9352370 0.9709661 1.0032076 1.0323652 1.0740936 1.1137241 1.1271858 1.1477504 1.1726563 1.1801618 1.1999100 1.2508978 1.2714909 1.2780382 1.3091234 1.3554297 1.3834603 1.4655769 1.5671767 1.6003994 1.6520217 1.6883656 1.7050027 1.7383117 1.8069406 1.8486603 1.9014068 1.9286365 1.9791464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1380.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.40000 4016 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848837 -3.3842691 -3.3807311 -3.3801230 -3.3766384 -3.3757431 -2.0032770 -2.0032181 -2.0031922 -2.0031663 -2.0031494 -2.0030637 -2.0023098 -2.0022796 -2.0021894 -2.0021353 -1.4592279 -0.4004418 -0.3859833 -0.3586290 -0.2727949 -0.1924769 0.2301053 0.2775357 0.3099918 0.3131982 0.3409021 0.3643356 0.3730093 0.4520849 0.4662950 0.4849032 0.4882585 0.4944860 0.5702390 0.6004916 0.6578971 0.6903740 0.7318349 0.8273881 0.8592659 0.9139316 0.9400638 0.9709803 0.9930468 1.0222588 1.0757192 1.1188029 1.1296862 1.1468977 1.1672457 1.1797998 1.1980913 1.2457862 1.2702425 1.2795718 1.3098319 1.3531960 1.4009664 1.4579851 1.5633977 1.5999247 1.6430773 1.6831854 1.7159855 1.7332079 1.7964658 1.8380715 1.9103715 1.9236155 1.9689941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.40000 4017 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849916 -3.3842583 -3.3807404 -3.3800152 -3.3766491 -3.3757333 -2.0032701 -2.0032215 -2.0031949 -2.0031691 -2.0031523 -2.0030892 -2.0022886 -2.0022709 -2.0021930 -2.0021305 -1.4593683 -0.4011564 -0.3816719 -0.3611373 -0.2747717 -0.1917603 0.2281797 0.2791823 0.3096337 0.3130268 0.3429633 0.3626398 0.3754287 0.4536145 0.4651776 0.4864221 0.4897594 0.4974347 0.5645283 0.6083260 0.6505723 0.6904761 0.7322786 0.8272191 0.8617361 0.9219594 0.9440283 0.9636665 0.9820399 1.0217753 1.0760239 1.1154414 1.1381536 1.1486365 1.1640669 1.1763837 1.1969189 1.2412005 1.2690838 1.2807458 1.3094264 1.3498449 1.4207472 1.4532800 1.5561592 1.5991414 1.6336903 1.6734988 1.7252846 1.7348562 1.7889551 1.8344586 1.9087597 1.9235822 1.9641252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.40000 4018 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850561 -3.3842511 -3.3807459 -3.3799497 -3.3766550 -3.3757269 -2.0032566 -2.0032168 -2.0031875 -2.0031701 -2.0031335 -2.0030790 -2.0022921 -2.0022731 -2.0021801 -2.0021371 -1.4594535 -0.4016436 -0.3779764 -0.3636744 -0.2759842 -0.1913169 0.2269888 0.2801414 0.3094175 0.3129645 0.3442429 0.3615186 0.3770696 0.4548919 0.4641774 0.4873563 0.4907904 0.4993924 0.5605574 0.6162827 0.6422897 0.6909238 0.7329630 0.8247777 0.8674819 0.9298406 0.9464846 0.9565675 0.9696332 1.0265172 1.0764188 1.1084829 1.1428558 1.1559071 1.1637698 1.1751237 1.1920825 1.2388347 1.2686584 1.2818143 1.3092165 1.3475572 1.4318854 1.4576081 1.5458828 1.6019377 1.6235657 1.6671613 1.7297772 1.7373050 1.7849957 1.8387018 1.8951538 1.9330904 1.9612321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 693.359 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.40000 4019 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850778 -3.3842490 -3.3807479 -3.3799285 -3.3766573 -3.3757249 -2.0032620 -2.0032182 -2.0031934 -2.0031803 -2.0031367 -2.0030793 -2.0022992 -2.0022780 -2.0021856 -2.0021421 -1.4594821 -0.4018134 -0.3762989 -0.3649562 -0.2763928 -0.1911670 0.2265851 0.2804569 0.3093411 0.3129475 0.3446823 0.3611203 0.3776482 0.4554232 0.4637418 0.4876649 0.4911543 0.5000856 0.5591204 0.6208933 0.6374648 0.6911480 0.7332580 0.8236128 0.8702675 0.9339169 0.9470252 0.9546005 0.9628963 1.0289851 1.0766778 1.1050920 1.1438354 1.1587734 1.1642831 1.1779026 1.1864575 1.2378282 1.2683503 1.2819848 1.3089094 1.3466757 1.4334095 1.4633887 1.5400822 1.6051519 1.6172308 1.6651484 1.7321458 1.7366237 1.7838523 1.8426908 1.8880254 1.9373559 1.9596659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.16000 0.42000 4020 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844931 -3.3833984 -3.3816489 -3.3805630 -3.3762971 -3.3760625 -2.0033358 -2.0033210 -2.0031914 -2.0031419 -2.0030197 -2.0029989 -2.0023068 -2.0022816 -2.0021515 -2.0021098 -1.4551347 -0.4268139 -0.3739176 -0.3656299 -0.2286089 -0.2058162 0.2184454 0.2402526 0.3192497 0.3274364 0.3402542 0.3514344 0.4007015 0.4186857 0.4423246 0.4547016 0.4608339 0.4652998 0.5606306 0.5868048 0.6193223 0.6329346 0.7632375 0.8607437 0.8710702 0.9087911 0.9403851 1.0011533 1.0208168 1.0764874 1.1028409 1.1608345 1.1662844 1.1808133 1.2020856 1.2097858 1.2189597 1.2567048 1.2854230 1.3070569 1.3486601 1.3836086 1.4530075 1.4686218 1.5111632 1.6134901 1.6447090 1.7277350 1.7536927 1.7821871 1.8018969 1.8584506 1.9049835 1.9857559 1.9931099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.18000 0.42000 4021 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845278 -3.3837330 -3.3813217 -3.3805337 -3.3762637 -3.3760935 -2.0033346 -2.0033220 -2.0031916 -2.0031479 -2.0030089 -2.0029990 -2.0023056 -2.0022858 -2.0021489 -2.0020942 -1.4547548 -0.4268284 -0.3723656 -0.3685722 -0.2254038 -0.2064766 0.2163919 0.2342838 0.3212630 0.3291336 0.3421372 0.3530983 0.4016126 0.4145987 0.4385127 0.4551869 0.4585746 0.4657313 0.5539417 0.5811059 0.6162464 0.6245232 0.7702531 0.8546334 0.8763395 0.9002274 0.9538404 1.0208834 1.0234689 1.0806849 1.1141114 1.1563837 1.1657867 1.1859589 1.2030571 1.2100741 1.2167210 1.2579868 1.2845280 1.3086650 1.3550888 1.3754610 1.4714210 1.4915353 1.5206747 1.6240798 1.6387016 1.7066424 1.7419872 1.7804200 1.7917652 1.8583041 1.8991975 1.9946027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.20000 0.42000 4022 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845611 -3.3840516 -3.3810101 -3.3805058 -3.3762327 -3.3761239 -2.0033392 -2.0033293 -2.0032004 -2.0031584 -2.0029888 -2.0029763 -2.0022935 -2.0022760 -2.0021642 -2.0020885 -1.4543960 -0.4262772 -0.3717739 -0.3710332 -0.2223852 -0.2070814 0.2150781 0.2284883 0.3230446 0.3294756 0.3437885 0.3559398 0.4015675 0.4112976 0.4347994 0.4550317 0.4580942 0.4663306 0.5468487 0.5739921 0.6131980 0.6172871 0.7788493 0.8488383 0.8744971 0.9015732 0.9664107 1.0253859 1.0422071 1.0835737 1.1262638 1.1464284 1.1547686 1.1988013 1.2054330 1.2133485 1.2157582 1.2604084 1.2835823 1.3106814 1.3537278 1.3745278 1.4909831 1.5116415 1.5316873 1.6203434 1.6492516 1.6847609 1.7265665 1.7670224 1.7988504 1.8601636 1.8963765 1.9963302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.22000 0.42000 4023 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845922 -3.3843490 -3.3807205 -3.3804800 -3.3762033 -3.3761517 -2.0033424 -2.0033402 -2.0031991 -2.0031587 -2.0029844 -2.0029587 -2.0022989 -2.0022944 -2.0021679 -2.0020861 -1.4540634 -0.4251866 -0.3750621 -0.3700584 -0.2196633 -0.2075499 0.2144119 0.2230886 0.3246155 0.3286806 0.3453414 0.3593017 0.4006712 0.4089644 0.4313255 0.4534133 0.4599801 0.4670448 0.5398428 0.5659782 0.6089088 0.6120399 0.7884493 0.8443488 0.8682466 0.9110159 0.9762569 1.0263784 1.0625310 1.0865335 1.1323434 1.1385890 1.1463531 1.2061234 1.2075199 1.2136871 1.2245342 1.2638090 1.2832351 1.3132521 1.3415139 1.3850014 1.5074058 1.5216919 1.5473041 1.6151143 1.6549978 1.6788137 1.7079509 1.7602553 1.8029868 1.8643527 1.8953980 1.9954875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.24000 0.42000 4024 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846208 -3.3846203 -3.3804567 -3.3804560 -3.3761772 -3.3761766 -2.0033466 -2.0033449 -2.0031922 -2.0031641 -2.0029480 -2.0029335 -2.0022986 -2.0022823 -2.0021531 -2.0020871 -1.4537619 -0.4235927 -0.3785337 -0.3692944 -0.2174645 -0.2076857 0.2142478 0.2182471 0.3258617 0.3274627 0.3465348 0.3626988 0.3992711 0.4075559 0.4281831 0.4518275 0.4621411 0.4680617 0.5333082 0.5578642 0.6035071 0.6080562 0.7984545 0.8420694 0.8628734 0.9229682 0.9825549 1.0239328 1.0793603 1.0904613 1.1241224 1.1388495 1.1500660 1.2081836 1.2100820 1.2131675 1.2374146 1.2684137 1.2845073 1.3159476 1.3275679 1.3984870 1.5151913 1.5253722 1.5591045 1.6131367 1.6537949 1.6898679 1.6953063 1.7576430 1.8050690 1.8705060 1.8944700 1.9854995 1.9996299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.26000 0.42000 4025 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848622 -3.3846457 -3.3804353 -3.3802219 -3.3761996 -3.3761533 -2.0033641 -2.0033489 -2.0031882 -2.0031706 -2.0029577 -2.0029240 -2.0023109 -2.0022955 -2.0021646 -2.0020892 -1.4534956 -0.4215422 -0.3821280 -0.3687412 -0.2160979 -0.2072116 0.2138841 0.2146017 0.3252852 0.3278365 0.3471467 0.3658046 0.3977963 0.4069021 0.4253989 0.4505560 0.4634625 0.4697798 0.5275742 0.5503975 0.5976993 0.6042927 0.8081583 0.8425703 0.8597049 0.9351987 0.9855929 1.0159771 1.0837409 1.1011005 1.1201953 1.1425418 1.1573869 1.2080318 1.2093389 1.2154696 1.2461487 1.2745827 1.2881703 1.3095602 1.3236902 1.4121041 1.5102706 1.5269071 1.5597335 1.6150506 1.6683073 1.6764451 1.7141296 1.7581085 1.8067971 1.8759607 1.8925090 1.9651432 1.9902299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.42000 4026 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850705 -3.3846682 -3.3804172 -3.3800210 -3.3762190 -3.3761331 -2.0033721 -2.0033579 -2.0031913 -2.0031740 -2.0029591 -2.0029399 -2.0023319 -2.0023111 -2.0021669 -2.0020968 -1.4532682 -0.4190915 -0.3858097 -0.3683615 -0.2156441 -0.2060766 0.2105244 0.2148382 0.3238376 0.3291941 0.3471123 0.3684062 0.3964890 0.4069128 0.4229390 0.4496657 0.4636478 0.4720431 0.5229359 0.5441340 0.5912974 0.6009811 0.8166864 0.8457506 0.8595003 0.9457807 0.9861845 1.0033242 1.0828792 1.1084924 1.1259674 1.1524761 1.1630660 1.2054774 1.2081703 1.2175353 1.2482818 1.2801831 1.2913845 1.3034939 1.3294613 1.4235048 1.4974812 1.5248601 1.5514053 1.6246274 1.6645921 1.6964502 1.7310175 1.7618536 1.8103168 1.8759940 1.8907925 1.9445951 1.9762654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.30000 0.42000 4027 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852407 -3.3846860 -3.3804025 -3.3798563 -3.3762345 -3.3761163 -2.0033835 -2.0033592 -2.0031865 -2.0031693 -2.0029642 -2.0029370 -2.0023385 -2.0023195 -2.0021690 -2.0020918 -1.4530825 -0.4163122 -0.3895322 -0.3681156 -0.2157789 -0.2046320 0.2077859 0.2152204 0.3225586 0.3307185 0.3464850 0.3703900 0.3954477 0.4075588 0.4207280 0.4491805 0.4630681 0.4741586 0.5196024 0.5393985 0.5845280 0.5983498 0.8229817 0.8510749 0.8630165 0.9516795 0.9851986 0.9897699 1.0829812 1.1115894 1.1382820 1.1638857 1.1673103 1.2022040 1.2069056 1.2178356 1.2461552 1.2734077 1.2934038 1.3157108 1.3386499 1.4297859 1.4804687 1.5201931 1.5422951 1.6370324 1.6613747 1.7245831 1.7442674 1.7689563 1.8156178 1.8700469 1.8852369 1.9330472 1.9599058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.32000 0.42000 4028 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853709 -3.3846996 -3.3803909 -3.3797304 -3.3762465 -3.3761035 -2.0033810 -2.0033601 -2.0031853 -2.0031696 -2.0029680 -2.0029321 -2.0023763 -2.0023023 -2.0021808 -2.0020871 -1.4529412 -0.4133047 -0.3932204 -0.3679671 -0.2161278 -0.2032772 0.2057696 0.2155434 0.3215751 0.3323552 0.3453979 0.3717441 0.3946731 0.4087698 0.4186659 0.4490720 0.4620778 0.4756967 0.5175871 0.5362998 0.5780603 0.5964136 0.8265214 0.8579065 0.8699910 0.9482962 0.9806548 0.9838627 1.0856554 1.1157201 1.1495907 1.1667976 1.1755181 1.2010083 1.2056701 1.2150369 1.2429337 1.2624462 1.2975546 1.3324702 1.3511253 1.4286638 1.4610177 1.5165399 1.5351631 1.6471560 1.6649163 1.7487447 1.7552027 1.7782691 1.8206107 1.8615383 1.8738030 1.9313571 1.9465949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.42000 4029 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854587 -3.3847092 -3.3803836 -3.3796450 -3.3762546 -3.3760957 -2.0033833 -2.0033680 -2.0031935 -2.0031735 -2.0029788 -2.0029391 -2.0023787 -2.0022960 -2.0021955 -2.0020826 -1.4528459 -0.4102621 -0.3967033 -0.3678862 -0.2164591 -0.2022637 0.2044531 0.2157599 0.3209196 0.3339561 0.3441073 0.3725543 0.3941584 0.4103733 0.4166832 0.4492308 0.4610214 0.4765721 0.5166131 0.5346936 0.5728155 0.5951402 0.8280280 0.8645459 0.8792127 0.9367823 0.9764679 0.9834872 1.0897804 1.1223065 1.1529622 1.1675221 1.1829351 1.2022174 1.2058457 1.2094658 1.2406398 1.2534425 1.3002194 1.3486065 1.3666617 1.4214657 1.4407483 1.5157006 1.5300802 1.6523569 1.6740476 1.7576416 1.7690035 1.7894543 1.8220496 1.8530469 1.8673042 1.9237358 1.9474677 1.9943739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.36000 0.42000 4030 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855030 -3.3847137 -3.3803801 -3.3796023 -3.3762585 -3.3760911 -2.0033833 -2.0033784 -2.0031945 -2.0031683 -2.0029754 -2.0029453 -2.0023946 -2.0022989 -2.0021981 -2.0020741 -1.4527980 -0.4077995 -0.3993819 -0.3678511 -0.2166511 -0.2017269 0.2038051 0.2158644 0.3205940 0.3350955 0.3431083 0.3729222 0.3938990 0.4120427 0.4148938 0.4494260 0.4603226 0.4769404 0.5162709 0.5341323 0.5698056 0.5945126 0.8285218 0.8685649 0.8878123 0.9258390 0.9743419 0.9836806 1.0926489 1.1322156 1.1443718 1.1710955 1.1884762 1.2006644 1.2039724 1.2098082 1.2395207 1.2479262 1.3015502 1.3598763 1.3817895 1.4140341 1.4231266 1.5161552 1.5272488 1.6545068 1.6816522 1.7612201 1.7718507 1.8037752 1.8163417 1.8511206 1.8654213 1.9162820 1.9536452 1.9817441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 806.818 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.42000 4031 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842446 -3.3841928 -3.3808200 -3.3807695 -3.3765578 -3.3758182 -2.0033164 -2.0032400 -2.0031937 -2.0031700 -2.0031409 -2.0030694 -2.0023258 -2.0022893 -2.0022032 -2.0021265 -1.4581965 -0.4069882 -0.3915083 -0.3539578 -0.2586981 -0.1974632 0.2413920 0.2643328 0.3123231 0.3168036 0.3263500 0.3621334 0.3755453 0.4464121 0.4669152 0.4743422 0.4778861 0.4815058 0.5798208 0.5937306 0.6594578 0.6850860 0.7443519 0.8175224 0.8728384 0.9014618 0.9257335 0.9456251 1.0325233 1.0542993 1.0884026 1.1260708 1.1297229 1.1401088 1.1568211 1.1922006 1.2365407 1.2602091 1.2702761 1.2805615 1.3017979 1.3393239 1.3950397 1.4728439 1.5586592 1.5737503 1.6619460 1.6753586 1.7259508 1.7829732 1.8446086 1.8559843 1.9291912 1.9319651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.42000 4032 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844587 -3.3841923 -3.3808179 -3.3805536 -3.3765818 -3.3757961 -2.0033120 -2.0032365 -2.0032063 -2.0031699 -2.0031499 -2.0030733 -2.0023265 -2.0022878 -2.0022042 -2.0021380 -1.4584867 -0.4030699 -0.3928930 -0.3547227 -0.2623141 -0.1961733 0.2390850 0.2678251 0.3115966 0.3159114 0.3295482 0.3647382 0.3723966 0.4476822 0.4676264 0.4774055 0.4815712 0.4838339 0.5836041 0.5881919 0.6609527 0.6874776 0.7401026 0.8175182 0.8730168 0.8969355 0.9286492 0.9547557 1.0300092 1.0478325 1.0786304 1.1185571 1.1307611 1.1450387 1.1656415 1.1869409 1.2214449 1.2584933 1.2706833 1.2788627 1.3044449 1.3465320 1.3865644 1.4696232 1.5650208 1.5807288 1.6620038 1.6774350 1.7166641 1.7670965 1.8367517 1.8551916 1.9086533 1.9336009 1.9935891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.42000 4033 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846616 -3.3841714 -3.3808347 -3.3803493 -3.3766018 -3.3757768 -2.0032932 -2.0032227 -2.0032010 -2.0031705 -2.0031472 -2.0030658 -2.0023137 -2.0022825 -2.0021914 -2.0021365 -1.4587369 -0.4002697 -0.3926848 -0.3561290 -0.2655527 -0.1949857 0.2364385 0.2711703 0.3110522 0.3150510 0.3326284 0.3674823 0.3697272 0.4490438 0.4675963 0.4801474 0.4837265 0.4874774 0.5815809 0.5886705 0.6608229 0.6875263 0.7368364 0.8215718 0.8663182 0.8994091 0.9341620 0.9641616 1.0187295 1.0393933 1.0771166 1.1153420 1.1316956 1.1456791 1.1747625 1.1826211 1.2088469 1.2548039 1.2708557 1.2791653 1.3061866 1.3552121 1.3846514 1.4632035 1.5618852 1.5910363 1.6577495 1.6872185 1.7101521 1.7546563 1.8237795 1.8508194 1.8982788 1.9352195 1.9791763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.42000 4034 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3841545 -3.3808489 -3.3801816 -3.3766189 -3.3757610 -2.0032829 -2.0032239 -2.0031955 -2.0031662 -2.0031519 -2.0030688 -2.0023152 -2.0022839 -2.0021903 -2.0021349 -1.4589427 -0.3997214 -0.3898366 -0.3581594 -0.2682932 -0.1939586 0.2339774 0.2739515 0.3106717 0.3143625 0.3352812 0.3668147 0.3708999 0.4505829 0.4669917 0.4824712 0.4853297 0.4911303 0.5746929 0.5948996 0.6579095 0.6866311 0.7351988 0.8266203 0.8597655 0.9059805 0.9396869 0.9712628 1.0070659 1.0259075 1.0796412 1.1194205 1.1316397 1.1450566 1.1713322 1.1843514 1.2016934 1.2500455 1.2700705 1.2806477 1.3069566 1.3565927 1.3962581 1.4555607 1.5581485 1.5957490 1.6512331 1.6872437 1.7178733 1.7464951 1.8102420 1.8397694 1.9023003 1.9316362 1.9650899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.42000 4035 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849564 -3.3841411 -3.3808600 -3.3800534 -3.3766316 -3.3757492 -2.0032803 -2.0032248 -2.0031959 -2.0031665 -2.0031539 -2.0030813 -2.0023068 -2.0022851 -2.0021976 -2.0021312 -1.4591004 -0.4002097 -0.3857192 -0.3607177 -0.2704343 -0.1931419 0.2319759 0.2760171 0.3104493 0.3138290 0.3374210 0.3648493 0.3735299 0.4522671 0.4660068 0.4842848 0.4867395 0.4941442 0.5683278 0.6022143 0.6516891 0.6863800 0.7349001 0.8276858 0.8600841 0.9139505 0.9442328 0.9717318 0.9948771 1.0193052 1.0799371 1.1253988 1.1309440 1.1454336 1.1676392 1.1824296 1.1992311 1.2453013 1.2692583 1.2824362 1.3065989 1.3534013 1.4149532 1.4502408 1.5520140 1.5979901 1.6441658 1.6772097 1.7338463 1.7428860 1.7967291 1.8343731 1.9101887 1.9201256 1.9577040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1065.722 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.84000 0.42000 4036 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850426 -3.3841319 -3.3808680 -3.3799670 -3.3766403 -3.3757411 -2.0032822 -2.0032244 -2.0031995 -2.0031709 -2.0031465 -2.0030931 -2.0023069 -2.0022827 -2.0021943 -2.0021417 -1.4592072 -0.4007439 -0.3816462 -0.3635219 -0.2719006 -0.1925750 0.2305805 0.2773581 0.3103618 0.3134309 0.3389641 0.3633882 0.3755509 0.4538796 0.4649006 0.4855281 0.4878477 0.4962856 0.5633838 0.6102692 0.6433468 0.6868536 0.7352055 0.8249152 0.8660713 0.9225185 0.9470149 0.9669350 0.9804314 1.0234217 1.0784170 1.1202534 1.1344803 1.1530808 1.1670046 1.1789445 1.1955828 1.2416517 1.2685925 1.2840795 1.3060933 1.3502463 1.4271011 1.4548435 1.5422813 1.6010807 1.6357690 1.6682055 1.7430456 1.7450018 1.7858259 1.8385951 1.9011306 1.9206095 1.9547257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 640.336 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.42000 4037 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850863 -3.3841272 -3.3808713 -3.3799236 -3.3766442 -3.3757368 -2.0032682 -2.0032201 -2.0031882 -2.0031726 -2.0031333 -2.0030804 -2.0023012 -2.0022800 -2.0021829 -2.0021399 -1.4592610 -0.4010483 -0.3787331 -0.3657574 -0.2726447 -0.1922846 0.2298668 0.2780120 0.3103511 0.3132034 0.3397893 0.3626049 0.3766410 0.4549728 0.4640912 0.4861669 0.4884799 0.4974022 0.5606567 0.6176690 0.6354808 0.6873390 0.7355144 0.8225657 0.8711819 0.9298394 0.9472415 0.9642344 0.9687539 1.0288992 1.0765600 1.1151930 1.1359384 1.1615574 1.1683017 1.1783448 1.1890360 1.2404372 1.2683684 1.2852250 1.3057307 1.3485018 1.4285907 1.4672801 1.5324315 1.6055864 1.6277150 1.6638056 1.7453367 1.7484680 1.7801640 1.8480688 1.8864615 1.9258527 1.9529758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.16000 0.44000 4038 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843787 -3.3835539 -3.3814957 -3.3806772 -3.3762672 -3.3760909 -2.0033317 -2.0033152 -2.0031912 -2.0031340 -2.0030066 -2.0030015 -2.0023121 -2.0022836 -2.0021494 -2.0020972 -1.4550036 -0.4282773 -0.3730807 -0.3652760 -0.2273990 -0.2061745 0.2178698 0.2370628 0.3217590 0.3287758 0.3405306 0.3505009 0.4031235 0.4163887 0.4414995 0.4539642 0.4593028 0.4641242 0.5597482 0.5877436 0.6182834 0.6299023 0.7621922 0.8604284 0.8746359 0.9029342 0.9414606 1.0103538 1.0251093 1.0816610 1.1078549 1.1540478 1.1673398 1.1789501 1.2030739 1.2064242 1.2176196 1.2515695 1.2851621 1.3068942 1.3503168 1.3811510 1.4604309 1.4909277 1.5252841 1.6182729 1.6335884 1.7040646 1.7444025 1.7794610 1.7874166 1.8623022 1.8994243 1.9962145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 399.994 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.18000 0.44000 4039 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844126 -3.3838813 -3.3811758 -3.3806491 -3.3762352 -3.3761215 -2.0033368 -2.0033275 -2.0031940 -2.0031479 -2.0030021 -2.0030016 -2.0023123 -2.0022882 -2.0021496 -2.0020949 -1.4546600 -0.4278634 -0.3717905 -0.3682953 -0.2245433 -0.2067308 0.2166249 0.2315481 0.3230679 0.3297089 0.3421735 0.3529127 0.4033919 0.4126891 0.4378836 0.4550341 0.4578205 0.4645623 0.5527790 0.5813118 0.6156350 0.6222526 0.7697467 0.8541477 0.8792620 0.8971111 0.9538100 1.0249915 1.0351633 1.0836767 1.1184343 1.1467740 1.1575615 1.1899082 1.2052570 1.2069684 1.2163817 1.2536851 1.2840911 1.3084881 1.3580132 1.3711328 1.4800226 1.5121300 1.5348796 1.6177308 1.6443118 1.6801765 1.7286390 1.7706685 1.7901060 1.8622883 1.8939983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 398.820 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.20000 0.44000 4040 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844449 -3.3841895 -3.3808739 -3.3806221 -3.3762052 -3.3761504 -2.0033472 -2.0033348 -2.0031996 -2.0031503 -2.0029908 -2.0029838 -2.0023080 -2.0022785 -2.0021443 -2.0020918 -1.4543387 -0.4268837 -0.3715561 -0.3707566 -0.2219398 -0.2071576 0.2160582 0.2262724 0.3241626 0.3293508 0.3438652 0.3560040 0.4026412 0.4099880 0.4343913 0.4547980 0.4585294 0.4653170 0.5457527 0.5735217 0.6131566 0.6156643 0.7785622 0.8484156 0.8751007 0.9024690 0.9660147 1.0305568 1.0519835 1.0845923 1.1286928 1.1383219 1.1459653 1.2001460 1.2071537 1.2134921 1.2156854 1.2568292 1.2832419 1.3107384 1.3536459 1.3735513 1.4985922 1.5244983 1.5470539 1.6155442 1.6482511 1.6743002 1.7087385 1.7623105 1.7965878 1.8644906 1.8919286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1164.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.22000 0.44000 4041 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844746 -3.3844741 -3.3805972 -3.3805963 -3.3761779 -3.3761773 -2.0033433 -2.0033354 -2.0031955 -2.0031601 -2.0029723 -2.0029392 -2.0023021 -2.0022956 -2.0021630 -2.0020900 -1.4540442 -0.4253704 -0.3749905 -0.3699997 -0.2197740 -0.2072982 0.2160154 0.2214415 0.3249460 0.3283877 0.3453613 0.3592432 0.4011080 0.4083544 0.4311376 0.4535302 0.4606234 0.4664622 0.5391270 0.5652518 0.6091214 0.6110833 0.7881528 0.8442099 0.8686919 0.9132419 0.9759817 1.0304957 1.0666817 1.0873636 1.1256204 1.1391984 1.1426378 1.2060315 1.2081913 1.2134837 1.2266972 1.2608105 1.2830593 1.3131057 1.3398050 1.3860316 1.5119020 1.5277724 1.5550178 1.6163586 1.6434569 1.6889662 1.6932549 1.7573753 1.8007569 1.8688296 1.8916324 1.9962917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.24000 0.44000 4042 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845013 -3.3805739 -3.3803468 -3.3762019 -3.3761522 -2.0033536 -2.0033465 -2.0031921 -2.0031685 -2.0029721 -2.0029369 -2.0022927 -2.0022817 -2.0021633 -2.0020830 -1.4537808 -0.4233661 -0.3786019 -0.3694544 -0.2182906 -0.2069378 0.2160820 0.2174335 0.3249140 0.3279055 0.3463629 0.3622895 0.3993252 0.4075561 0.4282017 0.4523739 0.4621274 0.4683472 0.5332620 0.5574090 0.6032229 0.6081696 0.7980385 0.8423853 0.8637933 0.9249934 0.9827617 1.0239949 1.0730333 1.0954468 1.1200977 1.1412936 1.1504466 1.2075403 1.2102505 1.2127752 1.2392226 1.2657683 1.2843072 1.3152821 1.3258877 1.3997437 1.5133794 1.5279810 1.5532207 1.6149903 1.6591637 1.6751387 1.7134950 1.7553859 1.8037191 1.8740561 1.8913867 1.9770823 1.9961401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.26000 0.44000 4043 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849570 -3.3845248 -3.3805540 -3.3801283 -3.3762228 -3.3761306 -2.0033663 -2.0033487 -2.0031921 -2.0031711 -2.0029597 -2.0029368 -2.0023085 -2.0022844 -2.0021659 -2.0020873 -1.4535518 -0.4209241 -0.3823477 -0.3690897 -0.2176105 -0.2059873 0.2133329 0.2170751 0.3238512 0.3285399 0.3467268 0.3649235 0.3976735 0.4073979 0.4255784 0.4514636 0.4626030 0.4708200 0.5284636 0.5506993 0.5967623 0.6053951 0.8076778 0.8433508 0.8610480 0.9357332 0.9861069 1.0118771 1.0733445 1.1061910 1.1199321 1.1501259 1.1573348 1.2062794 1.2087289 1.2157005 1.2473137 1.2727114 1.2875860 1.3076486 1.3238708 1.4123634 1.5019903 1.5269148 1.5449982 1.6210621 1.6596866 1.6912854 1.7318290 1.7570146 1.8079657 1.8765030 1.8911343 1.9545412 1.9813804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.28000 0.44000 4044 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3845445 -3.3805375 -3.3799448 -3.3762401 -3.3761123 -2.0033748 -2.0033494 -2.0031896 -2.0031672 -2.0029581 -2.0029392 -2.0023242 -2.0023022 -2.0021662 -2.0020870 -1.4533604 -0.4181112 -0.3861833 -0.3688636 -0.2175622 -0.2046491 0.2104306 0.2175872 0.3225641 0.3297587 0.3464343 0.3670164 0.3963024 0.4078365 0.4232175 0.4508283 0.4623700 0.4731841 0.5249341 0.5455914 0.5897735 0.6029230 0.8163011 0.8469333 0.8609435 0.9431646 0.9861098 0.9975696 1.0747936 1.1107216 1.1293580 1.1598374 1.1643957 1.2034965 1.2068980 1.2178108 1.2485217 1.2782741 1.2891545 1.3041564 1.3300196 1.4211512 1.4849703 1.5203049 1.5383121 1.6317350 1.6557876 1.7199623 1.7457951 1.7630287 1.8147197 1.8729634 1.8888104 1.9379358 1.9637484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.30000 0.44000 4045 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852966 -3.3845607 -3.3805244 -3.3797996 -3.3762543 -3.3760972 -2.0033793 -2.0033619 -2.0031913 -2.0031758 -2.0029701 -2.0029376 -2.0023557 -2.0023037 -2.0021703 -2.0020870 -1.4532090 -0.4150174 -0.3900420 -0.3687359 -0.2178353 -0.2032621 0.2081980 0.2180399 0.3214409 0.3313283 0.3455478 0.3685319 0.3952335 0.4088390 0.4210345 0.4504465 0.4617424 0.4749607 0.5226875 0.5423513 0.5826392 0.6009156 0.8228736 0.8525596 0.8640386 0.9440652 0.9816811 0.9875065 1.0799986 1.1127016 1.1421069 1.1644372 1.1728228 1.2010757 1.2053528 1.2175582 1.2459568 1.2703613 1.2929363 1.3161608 1.3394812 1.4230298 1.4652092 1.5137592 1.5332104 1.6420088 1.6583585 1.7457824 1.7552994 1.7730202 1.8224921 1.8645690 1.8800620 1.9352498 1.9462444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1063.684 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.60000 0.32000 0.44000 4046 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854063 -3.3845723 -3.3805154 -3.3796934 -3.3762645 -3.3760875 -2.0033761 -2.0033712 -2.0031978 -2.0031808 -2.0029854 -2.0029466 -2.0023606 -2.0022924 -2.0021869 -2.0020898 -1.4530995 -0.4117898 -0.3937983 -0.3686718 -0.2181799 -0.2021020 0.2066405 0.2183556 0.3206004 0.3331227 0.3442157 0.3695170 0.3944685 0.4102966 0.4189502 0.4502815 0.4609805 0.4760328 0.5214694 0.5409706 0.5760901 0.5994485 0.8267813 0.8590504 0.8703956 0.9365670 0.9744857 0.9849690 1.0879301 1.1162429 1.1509030 1.1656477 1.1786422 1.2005947 1.2062619 1.2141214 1.2427633 1.2602130 1.2968870 1.3322422 1.3523194 1.4174079 1.4443410 1.5120126 1.5281006 1.6482834 1.6680054 1.7598291 1.7634907 1.7860892 1.8277551 1.8546082 1.8728215 1.9301521 1.9443618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.44000 4047 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854722 -3.3845792 -3.3805096 -3.3796294 -3.3762700 -3.3760809 -2.0033887 -2.0033654 -2.0031945 -2.0031679 -2.0029848 -2.0029483 -2.0023747 -2.0022984 -2.0021871 -2.0020797 -1.4530332 -0.4087879 -0.3971099 -0.3686443 -0.2184405 -0.2013433 0.2057267 0.2185309 0.3200880 0.3348353 0.3427761 0.3700569 0.3940064 0.4119869 0.4169927 0.4502552 0.4603627 0.4765433 0.5209138 0.5409251 0.5712173 0.5985595 0.8285551 0.8641356 0.8787808 0.9252970 0.9700006 0.9844215 1.0947407 1.1237025 1.1474773 1.1679985 1.1848792 1.1999909 1.2050264 1.2132694 1.2408802 1.2528641 1.2992251 1.3466436 1.3673271 1.4082597 1.4244500 1.5140835 1.5231863 1.6513106 1.6797194 1.7608150 1.7688205 1.8004375 1.8254825 1.8527472 1.8693761 1.9214148 1.9556406 1.9929088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1071.397 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.36000 0.44000 4048 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854939 -3.3845814 -3.3805069 -3.3796087 -3.3762723 -3.3760780 -2.0033853 -2.0033586 -2.0031897 -2.0031682 -2.0029730 -2.0029431 -2.0023625 -2.0023085 -2.0021767 -2.0020716 -1.4530110 -0.4072629 -0.3987367 -0.3686370 -0.2185358 -0.2010801 0.2054265 0.2185859 0.3199165 0.3356638 0.3420403 0.3702280 0.3938494 0.4130932 0.4158221 0.4502633 0.4601258 0.4766751 0.5207570 0.5411385 0.5693502 0.5982633 0.8290382 0.8660136 0.8836848 0.9191801 0.9684115 0.9843822 1.0971438 1.1335551 1.1377781 1.1696697 1.1899552 1.1991566 1.2008706 1.2154862 1.2402873 1.2499319 1.3000919 1.3532691 1.3765202 1.4035614 1.4133918 1.5167171 1.5198274 1.6522705 1.6852559 1.7593637 1.7696486 1.8127878 1.8164113 1.8552130 1.8682858 1.9184720 1.9640100 1.9826575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.44000 4049 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841315 -3.3840740 -3.3809410 -3.3808853 -3.3765314 -3.3758439 -2.0033155 -2.0032497 -2.0031918 -2.0031575 -2.0031528 -2.0030656 -2.0023217 -2.0022676 -2.0022022 -2.0021286 -1.4578893 -0.4109808 -0.3899014 -0.3535093 -0.2545896 -0.1988576 0.2428483 0.2602719 0.3131923 0.3176705 0.3244721 0.3595978 0.3788931 0.4449474 0.4656325 0.4711122 0.4737678 0.4804048 0.5781506 0.5984752 0.6552341 0.6827181 0.7463364 0.8194254 0.8693458 0.9059099 0.9224543 0.9365420 1.0273972 1.0674531 1.1050628 1.1308074 1.1327456 1.1366377 1.1573112 1.1970936 1.2485974 1.2577440 1.2723097 1.2830464 1.3003089 1.3360081 1.4070732 1.4688911 1.5350690 1.5704890 1.6568036 1.6755834 1.7364316 1.8020122 1.8407332 1.8694687 1.9360479 1.9513109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.44000 4050 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843586 -3.3840739 -3.3809384 -3.3806571 -3.3765571 -3.3758202 -2.0033222 -2.0032432 -2.0032073 -2.0031659 -2.0031494 -2.0030738 -2.0023292 -2.0022760 -2.0022058 -2.0021410 -1.4581777 -0.4068461 -0.3917394 -0.3542634 -0.2580256 -0.1976137 0.2416851 0.2635072 0.3123468 0.3173092 0.3259634 0.3623120 0.3755164 0.4461331 0.4667903 0.4743130 0.4778907 0.4822126 0.5808446 0.5930618 0.6573855 0.6848307 0.7434359 0.8183784 0.8709108 0.8966804 0.9270634 0.9450152 1.0338731 1.0557248 1.0920888 1.1250305 1.1311899 1.1455159 1.1628254 1.1918504 1.2352802 1.2595490 1.2685611 1.2811610 1.3018303 1.3426912 1.3965982 1.4660327 1.5486773 1.5730501 1.6599307 1.6761936 1.7257531 1.7856422 1.8454157 1.8588498 1.9194222 1.9440332 1.9975027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.44000 4051 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845783 -3.3840521 -3.3809572 -3.3804362 -3.3765793 -3.3757991 -2.0033135 -2.0032398 -2.0032068 -2.0031716 -2.0031527 -2.0030727 -2.0023343 -2.0022823 -2.0022125 -2.0021418 -1.4584311 -0.4028498 -0.3929310 -0.3556510 -0.2611760 -0.1964276 0.2396282 0.2670607 0.3117128 0.3165457 0.3280196 0.3653215 0.3724234 0.4474013 0.4672301 0.4772512 0.4809803 0.4847716 0.5847364 0.5864570 0.6583175 0.6846265 0.7407149 0.8213828 0.8669736 0.8936193 0.9337355 0.9554183 1.0318900 1.0456572 1.0835453 1.1189012 1.1300534 1.1502222 1.1737998 1.1861884 1.2208119 1.2576374 1.2685846 1.2806325 1.3031029 1.3530309 1.3902147 1.4600592 1.5508328 1.5821102 1.6609796 1.6838580 1.7164040 1.7724267 1.8388890 1.8539664 1.8998595 1.9439409 1.9832250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.44000 4052 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847637 -3.3840329 -3.3809729 -3.3802494 -3.3765979 -3.3757806 -2.0032968 -2.0032315 -2.0032034 -2.0031711 -2.0031507 -2.0030659 -2.0023265 -2.0022865 -2.0022051 -2.0021351 -1.4586451 -0.4000561 -0.3924747 -0.3576649 -0.2639230 -0.1953601 0.2374403 0.2702551 0.3112995 0.3157307 0.3301150 0.3683437 0.3697545 0.4488950 0.4670458 0.4798254 0.4827716 0.4880761 0.5791823 0.5900606 0.6570194 0.6831535 0.7388577 0.8265579 0.8594949 0.8981904 0.9400802 0.9661317 1.0224159 1.0320766 1.0841496 1.1180799 1.1297239 1.1512627 1.1758797 1.1861688 1.2095341 1.2537406 1.2687564 1.2817374 1.3038197 1.3596969 1.3942724 1.4523870 1.5490531 1.5899130 1.6577853 1.6907477 1.7160554 1.7629708 1.8245069 1.8457249 1.8950854 1.9423743 1.9656732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 948.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.80000 0.44000 4053 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849118 -3.3840176 -3.3809859 -3.3801014 -3.3766124 -3.3757668 -2.0032907 -2.0032251 -2.0032040 -2.0031667 -2.0031493 -2.0030804 -2.0023356 -2.0022800 -2.0021996 -2.0021338 -1.4588158 -0.3994499 -0.3895021 -0.3602383 -0.2661642 -0.1944672 0.2355113 0.2727824 0.3111151 0.3149307 0.3320502 0.3672860 0.3713733 0.4506266 0.4663433 0.4819277 0.4840653 0.4910900 0.5722832 0.5965309 0.6523606 0.6822395 0.7380839 0.8286354 0.8575267 0.9055768 0.9453509 0.9740963 1.0100912 1.0199179 1.0853469 1.1224125 1.1309906 1.1485083 1.1722057 1.1879829 1.2029727 1.2492737 1.2685747 1.2835709 1.3036868 1.3582537 1.4099947 1.4461755 1.5449504 1.5951539 1.6529486 1.6828353 1.7315231 1.7576250 1.8069119 1.8389275 1.8993995 1.9347842 1.9529058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.44000 4054 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850194 -3.3840064 -3.3809954 -3.3799937 -3.3766230 -3.3757567 -2.0032862 -2.0032253 -2.0032028 -2.0031753 -2.0031500 -2.0030813 -2.0023204 -2.0022763 -2.0022005 -2.0021340 -1.4589400 -0.3997827 -0.3854851 -0.3631834 -0.2678186 -0.1937947 0.2340386 0.2745587 0.3111528 0.3141658 0.3336679 0.3655008 0.3737053 0.4524677 0.4653013 0.4834850 0.4851131 0.4933483 0.5665332 0.6040475 0.6447531 0.6824872 0.7380334 0.8254351 0.8631380 0.9143608 0.9488106 0.9749905 0.9938319 1.0204237 1.0831221 1.1249805 1.1320065 1.1495880 1.1715324 1.1852490 1.1988555 1.2452707 1.2681584 1.2858809 1.3029239 1.3545993 1.4228325 1.4494633 1.5374919 1.5995940 1.6471900 1.6715025 1.7463046 1.7569405 1.7907459 1.8402467 1.9019467 1.9214296 1.9486270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1274.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 803.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.44000 4055 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850840 -3.3839991 -3.3810014 -3.3799284 -3.3766293 -3.3757505 -2.0032781 -2.0032248 -2.0031960 -2.0031764 -2.0031415 -2.0030802 -2.0023141 -2.0022726 -2.0021831 -2.0021356 -1.4590154 -0.4001409 -0.3818620 -0.3659972 -0.2688316 -0.1933772 0.2331243 0.2755999 0.3113474 0.3135236 0.3347667 0.3643428 0.3752324 0.4540544 0.4642519 0.4844427 0.4858440 0.4947112 0.5627098 0.6120132 0.6360911 0.6831490 0.7382230 0.8217278 0.8698001 0.9238118 0.9490900 0.9706821 0.9813492 1.0273868 1.0787263 1.1226917 1.1310065 1.1602997 1.1722487 1.1822923 1.1931498 1.2431701 1.2679666 1.2875232 1.3025536 1.3518092 1.4238999 1.4659282 1.5269788 1.6048003 1.6400026 1.6637091 1.7522565 1.7614795 1.7793761 1.8502787 1.8923745 1.9163581 1.9473472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.44000 4056 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851069 -3.3839970 -3.3810044 -3.3799077 -3.3766317 -3.3757487 -2.0032858 -2.0032261 -2.0032001 -2.0031992 -2.0031587 -2.0030926 -2.0023214 -2.0022839 -2.0021899 -2.0021390 -1.4590407 -0.4002775 -0.3802157 -0.3673563 -0.2691729 -0.1932359 0.2328136 0.2759361 0.3114802 0.3132342 0.3351579 0.3639330 0.3757607 0.4547314 0.4637631 0.4847554 0.4861066 0.4951568 0.5613585 0.6170129 0.6307492 0.6834575 0.7383186 0.8202773 0.8725797 0.9295342 0.9469326 0.9681331 0.9770137 1.0313706 1.0760090 1.1208784 1.1309343 1.1671407 1.1720995 1.1811629 1.1882315 1.2423057 1.2677490 1.2876901 1.3020007 1.3506578 1.4232018 1.4759104 1.5201447 1.6076199 1.6354358 1.6612026 1.7535329 1.7635400 1.7749890 1.8598527 1.8813588 1.9161838 1.9468975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 397.648 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.16000 0.46000 4057 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842570 -3.3837055 -3.3813464 -3.3807988 -3.3762381 -3.3761199 -2.0033391 -2.0033172 -2.0031956 -2.0031372 -2.0030067 -2.0029992 -2.0023016 -2.0022782 -2.0021499 -2.0020953 -1.4549084 -0.4293340 -0.3724628 -0.3650183 -0.2266015 -0.2063585 0.2175502 0.2346341 0.3235250 0.3299653 0.3404619 0.3500369 0.4052569 0.4143679 0.4409000 0.4537681 0.4577216 0.4632760 0.5591356 0.5883775 0.6179306 0.6272524 0.7615346 0.8602408 0.8784380 0.8973308 0.9417198 1.0146881 1.0331899 1.0862672 1.1133706 1.1460579 1.1616951 1.1824348 1.2001047 1.2064318 1.2176795 1.2472832 1.2848241 1.3067971 1.3511103 1.3788922 1.4671713 1.5123325 1.5379782 1.6131247 1.6398176 1.6757262 1.7298170 1.7770377 1.7819338 1.8658202 1.8944729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 263.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.18000 0.46000 4058 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842898 -3.3840237 -3.3810343 -3.3807707 -3.3762068 -3.3761496 -2.0033396 -2.0033204 -2.0031959 -2.0031407 -2.0029930 -2.0029884 -2.0022934 -2.0022724 -2.0021417 -2.0020889 -1.4546025 -0.4284859 -0.3714445 -0.3681267 -0.2241163 -0.2067833 0.2170591 0.2296092 0.3241717 0.3300497 0.3421686 0.3528501 0.4047620 0.4112351 0.4374928 0.4551989 0.4572191 0.4637779 0.5520841 0.5813087 0.6155380 0.6205857 0.7694014 0.8538116 0.8815980 0.8949659 0.9533500 1.0264869 1.0456486 1.0865600 1.1229751 1.1394004 1.1487582 1.1934633 1.2042308 1.2073295 1.2165282 1.2504608 1.2839361 1.3085879 1.3606999 1.3673409 1.4864990 1.5260546 1.5484948 1.6133253 1.6433307 1.6696791 1.7093632 1.7679246 1.7890734 1.8660529 1.8900902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 777.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 262.761 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.20000 0.46000 4059 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843208 -3.3843203 -3.3807446 -3.3807440 -3.3761777 -3.3761770 -2.0033314 -2.0033248 -2.0031912 -2.0031389 -2.0029788 -2.0029761 -2.0022928 -2.0022862 -2.0021398 -2.0020883 -1.4543194 -0.4270767 -0.3714831 -0.3706850 -0.2219885 -0.2069632 0.2170726 0.2249551 0.3245100 0.3293014 0.3438987 0.3559310 0.4031577 0.4093576 0.4342220 0.4547602 0.4589293 0.4648791 0.5453321 0.5730955 0.6134613 0.6146737 0.7782445 0.8481774 0.8755527 0.9036643 0.9652790 1.0329461 1.0560100 1.0871089 1.1288720 1.1357577 1.1401717 1.2012524 1.2078363 1.2147439 1.2150607 1.2544866 1.2832636 1.3107663 1.3526775 1.3738817 1.5028067 1.5295998 1.5539127 1.6185879 1.6343969 1.6860137 1.6929371 1.7605819 1.7952859 1.8684119 1.8888471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.22000 0.46000 4060 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845920 -3.3843490 -3.3807206 -3.3804804 -3.3762040 -3.3761515 -2.0033470 -2.0033413 -2.0031956 -2.0031645 -2.0029849 -2.0029570 -2.0022972 -2.0022948 -2.0021686 -2.0020907 -1.4540632 -0.4251453 -0.3750560 -0.3701552 -0.2204299 -0.2067157 0.2170923 0.2211590 0.3243470 0.3285725 0.3452725 0.3589108 0.4010381 0.4084554 0.4311863 0.4538758 0.4606518 0.4667990 0.5392826 0.5648815 0.6087617 0.6114646 0.7876843 0.8443280 0.8694370 0.9147964 0.9752228 1.0306232 1.0617533 1.0915036 1.1238025 1.1379179 1.1453658 1.2064502 1.2081128 1.2129708 1.2278874 1.2589655 1.2828794 1.3129352 1.3379209 1.3872733 1.5119660 1.5263327 1.5491251 1.6153533 1.6517391 1.6734899 1.7125750 1.7557528 1.7996008 1.8721725 1.8893992 1.9898832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.24000 0.46000 4061 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848338 -3.3843743 -3.3806993 -3.3802457 -3.3762265 -3.3761281 -2.0033534 -2.0033466 -2.0031970 -2.0031714 -2.0029809 -2.0029500 -2.0023127 -2.0022829 -2.0021735 -2.0020904 -1.4538373 -0.4227407 -0.3788121 -0.3698140 -0.2195847 -0.2059265 0.2155152 0.2197449 0.3235154 0.3285183 0.3460742 0.3615576 0.3989949 0.4081804 0.4284377 0.4531113 0.4614478 0.4694224 0.5342627 0.5575992 0.6025244 0.6092933 0.7973610 0.8430283 0.8650617 0.9255209 0.9818985 1.0200862 1.0629270 1.1012294 1.1208857 1.1440357 1.1542430 1.2058237 1.2098328 1.2130134 1.2406217 1.2639327 1.2843087 1.3140467 1.3246807 1.4006161 1.5050343 1.5256977 1.5379446 1.6197582 1.6544292 1.6872923 1.7321189 1.7549884 1.8045112 1.8750046 1.8906782 1.9666213 1.9879304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.26000 0.46000 4062 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850417 -3.3843956 -3.3806808 -3.3800440 -3.3762457 -3.3761083 -2.0033721 -2.0033516 -2.0031947 -2.0031732 -2.0029630 -2.0029454 -2.0023225 -2.0023040 -2.0021666 -2.0020885 -1.4536446 -0.4199253 -0.3827078 -0.3696176 -0.2193818 -0.2046998 0.2128309 0.2201046 0.3222988 0.3291972 0.3462182 0.3637373 0.3972439 0.4084538 0.4259483 0.4525027 0.4615573 0.4720383 0.5304910 0.5518811 0.5956460 0.6071723 0.8068341 0.8445214 0.8626748 0.9338700 0.9843429 1.0056491 1.0642954 1.1123516 1.1221231 1.1516414 1.1640749 1.2034286 1.2075475 1.2165085 1.2484474 1.2710012 1.2868326 1.3058611 1.3241416 1.4114858 1.4884349 1.5180377 1.5331437 1.6291437 1.6498782 1.7153587 1.7468275 1.7599854 1.8121438 1.8734375 1.8914987 1.9452221 1.9699559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1132.733 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.28000 0.46000 4063 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852116 -3.3844134 -3.3806658 -3.3798794 -3.3762618 -3.3760916 -2.0033788 -2.0033607 -2.0031943 -2.0031745 -2.0029810 -2.0029427 -2.0023204 -2.0023075 -2.0021640 -2.0020870 -1.4534876 -0.4167812 -0.3866832 -0.3695224 -0.2195793 -0.2033096 0.2104969 0.2206703 0.3210794 0.3304431 0.3456986 0.3653910 0.3958346 0.4092705 0.4236561 0.4520214 0.4612817 0.4740933 0.5279964 0.5481616 0.5882681 0.6052717 0.8154054 0.8485368 0.8625744 0.9374400 0.9819769 0.9922836 1.0702067 1.1155988 1.1331454 1.1577609 1.1727640 1.2005632 1.2056724 1.2183822 1.2490595 1.2757887 1.2871473 1.3051137 1.3305267 1.4165992 1.4687277 1.5079071 1.5315087 1.6390044 1.6512156 1.7388209 1.7594339 1.7691493 1.8222243 1.8662601 1.8872417 1.9356793 1.9514155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.30000 0.46000 4064 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853419 -3.3844274 -3.3806545 -3.3797536 -3.3762739 -3.3760789 -2.0033767 -2.0033670 -2.0031932 -2.0031781 -2.0029885 -2.0029508 -2.0023464 -2.0023052 -2.0021656 -2.0020909 -1.4533681 -0.4134287 -0.3906378 -0.3694888 -0.2199284 -0.2020352 0.2087503 0.2211197 0.3200656 0.3321336 0.3445841 0.3665371 0.3947682 0.4105722 0.4214809 0.4516542 0.4608466 0.4754144 0.5265521 0.5466697 0.5808559 0.6037413 0.8220842 0.8543346 0.8651508 0.9340419 0.9745319 0.9856970 1.0808963 1.1167234 1.1446382 1.1626224 1.1764633 1.1987389 1.2063459 1.2176618 1.2461811 1.2674356 1.2920312 1.3170406 1.3403903 1.4135741 1.4477462 1.5035894 1.5283697 1.6460053 1.6598102 1.7538239 1.7658518 1.7838986 1.8314899 1.8560341 1.8801493 1.9350136 1.9412267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.46000 4065 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854296 -3.3844364 -3.3806469 -3.3796678 -3.3762821 -3.3760708 -2.0033787 -2.0033717 -2.0031972 -2.0031791 -2.0029900 -2.0029554 -2.0023496 -2.0022950 -2.0021801 -2.0020900 -1.4532876 -0.4101076 -0.3943493 -0.3694853 -0.2202500 -0.2010811 0.2076099 0.2213988 0.3193543 0.3340576 0.3430666 0.3672406 0.3940527 0.4122097 0.4193984 0.4514014 0.4604351 0.4760852 0.5257802 0.5471568 0.5742493 0.6026763 0.8261942 0.8601683 0.8705792 0.9249184 0.9673415 0.9837486 1.0933273 1.1194066 1.1478030 1.1653553 1.1799812 1.1974815 1.2073314 1.2165983 1.2431930 1.2586722 1.2958588 1.3319058 1.3532248 1.4046098 1.4270572 1.5044956 1.5245405 1.6493690 1.6737896 1.7622474 1.7634402 1.7977137 1.8342522 1.8526590 1.8757644 1.9263898 1.9531955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.46000 4066 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854732 -3.3844410 -3.3806426 -3.3796249 -3.3762858 -3.3760658 -2.0033688 -2.0033622 -2.0031901 -2.0031702 -2.0029858 -2.0029444 -2.0023614 -2.0022954 -2.0021786 -2.0020786 -1.4532471 -0.4075351 -0.3971136 -0.3694890 -0.2204359 -0.2005735 0.2070503 0.2215253 0.3189910 0.3356599 0.3416786 0.3675722 0.3936904 0.4137895 0.4176470 0.4512720 0.4601903 0.4763440 0.5254325 0.5484031 0.5699382 0.6021336 0.8279905 0.8635706 0.8767599 0.9161370 0.9633991 0.9832873 1.1015139 1.1269440 1.1396114 1.1666865 1.1878637 1.1971640 1.2015372 1.2194239 1.2416887 1.2534269 1.2978013 1.3432007 1.3657667 1.3960668 1.4104251 1.5068507 1.5215004 1.6508673 1.6858381 1.7547688 1.7672310 1.8108071 1.8250019 1.8574113 1.8753961 1.9229994 1.9693621 1.9915326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.46000 4067 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840116 -3.3839485 -3.3810693 -3.3810083 -3.3765039 -3.3758698 -2.0033182 -2.0032570 -2.0031935 -2.0031623 -2.0031495 -2.0030511 -2.0023386 -2.0022854 -2.0022103 -2.0021247 -1.4575889 -0.4148812 -0.3881134 -0.3530705 -0.2508743 -0.2000247 0.2425022 0.2569400 0.3142126 0.3179848 0.3246078 0.3569477 0.3824041 0.4435551 0.4639454 0.4677963 0.4695786 0.4793731 0.5778271 0.6028307 0.6505597 0.6809754 0.7464012 0.8211187 0.8680737 0.9117894 0.9165620 0.9305102 1.0205543 1.0814653 1.1197463 1.1281638 1.1305927 1.1449223 1.1614117 1.2013071 1.2521481 1.2539929 1.2811112 1.2852998 1.3017609 1.3333508 1.4194213 1.4658936 1.5109498 1.5654931 1.6501667 1.6757651 1.7469331 1.8218741 1.8344510 1.8824935 1.9432302 1.9717985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.716 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.46000 4068 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842501 -3.3839492 -3.3810658 -3.3807678 -3.3765307 -3.3758446 -2.0033194 -2.0032518 -2.0032071 -2.0031553 -2.0031487 -2.0030664 -2.0023331 -2.0022848 -2.0022086 -2.0021373 -1.4578706 -0.4108177 -0.3901295 -0.3538068 -0.2540694 -0.1988638 0.2430329 0.2594043 0.3132382 0.3181130 0.3243186 0.3597254 0.3788446 0.4446153 0.4653548 0.4710898 0.4739643 0.4811035 0.5793664 0.5976613 0.6532555 0.6827041 0.7450079 0.8203123 0.8677856 0.8990984 0.9249380 0.9364989 1.0293298 1.0695860 1.1072936 1.1253100 1.1346540 1.1469201 1.1635392 1.1965198 1.2477601 1.2570130 1.2706324 1.2834050 1.3002857 1.3395417 1.4080899 1.4625490 1.5268136 1.5678906 1.6551410 1.6754628 1.7358272 1.8050162 1.8418474 1.8722261 1.9308376 1.9577832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.46000 4069 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844866 -3.3839264 -3.3810858 -3.3805305 -3.3765547 -3.3758220 -2.0033104 -2.0032460 -2.0032120 -2.0031605 -2.0031523 -2.0030656 -2.0023378 -2.0022850 -2.0022099 -2.0021402 -1.4581224 -0.4065587 -0.3918108 -0.3551685 -0.2570675 -0.1977155 0.2419333 0.2629164 0.3124775 0.3177202 0.3248769 0.3627973 0.3755295 0.4457239 0.4661393 0.4741976 0.4778264 0.4829924 0.5821118 0.5910246 0.6549980 0.6822101 0.7434754 0.8225797 0.8657292 0.8905759 0.9335537 0.9462724 1.0351853 1.0571800 1.0939518 1.1207124 1.1293560 1.1568933 1.1721105 1.1908589 1.2347740 1.2587440 1.2661341 1.2824781 1.3008260 1.3500736 1.3990661 1.4565705 1.5341806 1.5750878 1.6614207 1.6796008 1.7246289 1.7909155 1.8450517 1.8625553 1.9078825 1.9525647 1.9919334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 981.475 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.76000 0.46000 4070 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839059 -3.3811036 -3.3803263 -3.3765751 -3.3758028 -2.0033091 -2.0032408 -2.0032109 -2.0031664 -2.0031535 -2.0030738 -2.0023387 -2.0022838 -2.0022112 -2.0021408 -1.4583398 -0.4024907 -0.3928145 -0.3571551 -0.2597562 -0.1966417 0.2402414 0.2664728 0.3119549 0.3169901 0.3259729 0.3659769 0.3725336 0.4470706 0.4663524 0.4769893 0.4803484 0.4855515 0.5835958 0.5862123 0.6550900 0.6801649 0.7421297 0.8275795 0.8584214 0.8916468 0.9410248 0.9582652 1.0329043 1.0428087 1.0894052 1.1166601 1.1276783 1.1605097 1.1793150 1.1868759 1.2209555 1.2565610 1.2662211 1.2827604 1.3011154 1.3608279 1.3963493 1.4487217 1.5359649 1.5835851 1.6625057 1.6903085 1.7167204 1.7802336 1.8361855 1.8555366 1.8926078 1.9486051 1.9749694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.46000 4071 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848579 -3.3838882 -3.3811183 -3.3801586 -3.3765920 -3.3757868 -2.0033036 -2.0032344 -2.0032134 -2.0031621 -2.0031516 -2.0030659 -2.0023305 -2.0022818 -2.0022079 -2.0021369 -1.4585188 -0.3996857 -0.3921534 -0.3597197 -0.2620322 -0.1957013 0.2385505 0.2695101 0.3116865 0.3160966 0.3273351 0.3690006 0.3699367 0.4487352 0.4660147 0.4793655 0.4817688 0.4883709 0.5763006 0.5915844 0.6522097 0.6783404 0.7413791 0.8305145 0.8542132 0.8977742 0.9471520 0.9705824 1.0233788 1.0273230 1.0911134 1.1155069 1.1300238 1.1582609 1.1772141 1.1907009 1.2103293 1.2528502 1.2668138 1.2844095 1.3011345 1.3634063 1.4065047 1.4414832 1.5348453 1.5908254 1.6599290 1.6897635 1.7253368 1.7733891 1.8176195 1.8482570 1.8916803 1.9441175 1.9572530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.46000 4072 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849858 -3.3838749 -3.3811296 -3.3800302 -3.3766041 -3.3757740 -2.0032905 -2.0032283 -2.0032015 -2.0031611 -2.0031486 -2.0030737 -2.0023224 -2.0022674 -2.0021988 -2.0021259 -1.4586561 -0.3989960 -0.3891356 -0.3627324 -0.2638102 -0.1949464 0.2371421 0.2718034 0.3116857 0.3151241 0.3287370 0.3678155 0.3716012 0.4506715 0.4651905 0.4812272 0.4827266 0.4906928 0.5698976 0.5982014 0.6458679 0.6780128 0.7412318 0.8265453 0.8592682 0.9062460 0.9515096 0.9790710 1.0064265 1.0219786 1.0896393 1.1165646 1.1365261 1.1522049 1.1770033 1.1913766 1.2032667 1.2489733 1.2669610 1.2868143 1.3004962 1.3600762 1.4191490 1.4425311 1.5306220 1.5969493 1.6562782 1.6783906 1.7426904 1.7704497 1.7981386 1.8458651 1.8940964 1.9363077 1.9441632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.82000 0.46000 4073 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850719 -3.3838654 -3.3811378 -3.3799437 -3.3766128 -3.3757658 -2.0032742 -2.0032285 -2.0031983 -2.0031704 -2.0031446 -2.0030697 -2.0023133 -2.0022722 -2.0021815 -2.0021300 -1.4587490 -0.3991716 -0.3853520 -0.3658701 -0.2650278 -0.1944191 0.2361518 0.2733045 0.3119559 0.3141475 0.3299123 0.3662960 0.3734943 0.4526140 0.4640805 0.4825081 0.4834060 0.4922219 0.5651508 0.6057236 0.6374791 0.6786449 0.7413896 0.8211114 0.8669673 0.9165684 0.9528179 0.9773409 0.9943063 1.0255453 1.0838418 1.1165862 1.1387059 1.1562544 1.1776556 1.1887349 1.1972994 1.2461414 1.2669251 1.2891659 1.2996685 1.3562823 1.4194229 1.4601887 1.5225443 1.6030201 1.6518782 1.6665198 1.7543041 1.7716602 1.7836632 1.8519514 1.8933218 1.9199360 1.9424503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.84000 0.46000 4074 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851165 -3.3838611 -3.3811425 -3.3799015 -3.3766171 -3.3757618 -2.0032896 -2.0032290 -2.0031976 -2.0031897 -2.0031541 -2.0030870 -2.0023235 -2.0022880 -2.0021857 -2.0021378 -1.4587960 -0.3993665 -0.3825236 -0.3682675 -0.2656461 -0.1941485 0.2356431 0.2740357 0.3124695 0.3132581 0.3305860 0.3654907 0.3744902 0.4539884 0.4631605 0.4831469 0.4837805 0.4929522 0.5626193 0.6128334 0.6296218 0.6792378 0.7415458 0.8178903 0.8718950 0.9270354 0.9488649 0.9716078 0.9895792 1.0325560 1.0773811 1.1157795 1.1369671 1.1681265 1.1764821 1.1859362 1.1909666 1.2447786 1.2666866 1.2902942 1.2986528 1.3540484 1.4175082 1.4787113 1.5118551 1.6081662 1.6463176 1.6600203 1.7591150 1.7704982 1.7787637 1.8653379 1.8855217 1.9081270 1.9428426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 265.880 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.16000 0.48000 4075 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838523 -3.3812015 -3.3809273 -3.3762085 -3.3761493 -2.0033387 -2.0033191 -2.0031984 -2.0031422 -2.0030129 -2.0029979 -2.0023005 -2.0022830 -2.0021530 -2.0020926 -1.4548507 -0.4299726 -0.3720837 -0.3648619 -0.2261568 -0.2064335 0.2174135 0.2330980 0.3245941 0.3307368 0.3403170 0.3498542 0.4069771 0.4127215 0.4405330 0.4541264 0.4562322 0.4627706 0.5587773 0.5887381 0.6180541 0.6252945 0.7611801 0.8601469 0.8825047 0.8921113 0.9417195 1.0155234 1.0418501 1.0889605 1.1179570 1.1414161 1.1537709 1.1868102 1.1960046 1.2076588 1.2175482 1.2443198 1.2845680 1.3064614 1.3514613 1.3774280 1.4719414 1.5269847 1.5505020 1.6092978 1.6394019 1.6646974 1.7096710 1.7766250 1.7804770 1.8685002 1.8908628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2562.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.030 261.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.18000 0.48000 4076 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841601 -3.3841597 -3.3808997 -3.3808989 -3.3761784 -3.3761777 -2.0033290 -2.0033206 -2.0031927 -2.0031369 -2.0029831 -2.0029804 -2.0022890 -2.0022732 -2.0021364 -2.0020885 -1.4545831 -0.4286889 -0.3713403 -0.3680695 -0.2240781 -0.2066814 0.2174835 0.2287048 0.3245357 0.3301802 0.3421809 0.3527752 0.4053909 0.4105581 0.4373438 0.4553003 0.4570636 0.4635046 0.5518724 0.5811569 0.6155969 0.6198806 0.7691537 0.8536020 0.8826545 0.8945114 0.9528420 1.0270341 1.0499686 1.0883659 1.1264325 1.1371920 1.1420616 1.1961799 1.2028115 1.2078967 1.2164969 1.2487805 1.2838222 1.3085929 1.3621867 1.3653247 1.4896550 1.5308098 1.5548025 1.6190287 1.6267420 1.6814997 1.6936536 1.7672718 1.7884105 1.8688464 1.8877775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 395.309 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.20000 0.48000 4077 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844446 -3.3841894 -3.3808737 -3.3806219 -3.3762048 -3.3761501 -2.0033322 -2.0033239 -2.0031912 -2.0031392 -2.0029868 -2.0029812 -2.0023038 -2.0022780 -2.0021388 -2.0020919 -1.4543385 -0.4268545 -0.3715540 -0.3708247 -0.2224748 -0.2065559 0.2176154 0.2250467 0.3240640 0.3293588 0.3438824 0.3556858 0.4029080 0.4096191 0.4342957 0.4548913 0.4590916 0.4652215 0.5456050 0.5727874 0.6130384 0.6153355 0.7778753 0.8481365 0.8759092 0.9049563 0.9645006 1.0328609 1.0515372 1.0896464 1.1299227 1.1330828 1.1432135 1.2029505 1.2072798 1.2127970 1.2165126 1.2537548 1.2831345 1.3106447 1.3508821 1.3752733 1.5033254 1.5254404 1.5480686 1.6147774 1.6462888 1.6713096 1.7115849 1.7597126 1.7944468 1.8707742 1.8878811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.22000 0.48000 4078 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847013 -3.3842161 -3.3808510 -3.3803712 -3.3762296 -3.3761249 -2.0033417 -2.0033294 -2.0031931 -2.0031610 -2.0029839 -2.0029706 -2.0022919 -2.0022766 -2.0021538 -2.0020866 -1.4541201 -0.4245141 -0.3752570 -0.3705211 -0.2215084 -0.2059238 0.2168478 0.2230251 0.3231355 0.3288806 0.3451202 0.3583398 0.4004354 0.4092850 0.4314745 0.4544463 0.4602450 0.4678674 0.5403190 0.5649175 0.6081727 0.6128155 0.7870708 0.8447340 0.8703884 0.9155192 0.9741410 1.0265083 1.0523433 1.0950380 1.1278779 1.1361599 1.1525569 1.2052912 1.2091734 1.2120793 1.2285960 1.2587111 1.2831913 1.3127643 1.3359362 1.3887658 1.5062234 1.5191102 1.5337161 1.6194827 1.6496767 1.6843636 1.7317992 1.7563327 1.8000838 1.8727201 1.8902235 1.9798560 1.9953865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.24000 0.48000 4079 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849267 -3.3842394 -3.3808310 -3.3801529 -3.3762509 -3.3761039 -2.0033601 -2.0033403 -2.0031985 -2.0031661 -2.0029821 -2.0029518 -2.0022997 -2.0022836 -2.0021662 -2.0020852 -1.4539306 -0.4217257 -0.3791573 -0.3703642 -0.2211797 -0.2048177 0.2148207 0.2228865 0.3218704 0.3290263 0.3457410 0.3605892 0.3982661 0.4094247 0.4288850 0.4540400 0.4606764 0.4707084 0.5362527 0.5584231 0.6018675 0.6109927 0.7964683 0.8440154 0.8665325 0.9244439 0.9798183 1.0128381 1.0532087 1.1065956 1.1259334 1.1427019 1.1632557 1.2028574 1.2087949 1.2141791 1.2415631 1.2634327 1.2845635 1.3122898 1.3240490 1.4010439 1.4908106 1.5157487 1.5243630 1.6287967 1.6443809 1.7117892 1.7458597 1.7610067 1.8080691 1.8720918 1.8931534 1.9552487 1.9779001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.26000 0.48000 4080 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851164 -3.3842592 -3.3808147 -3.3799695 -3.3762687 -3.3760864 -2.0033741 -2.0033583 -2.0032011 -2.0031752 -2.0029987 -2.0029538 -2.0023169 -2.0023033 -2.0021720 -2.0020902 -1.4537724 -0.4185642 -0.3831937 -0.3703124 -0.2213100 -0.2034499 0.2126001 0.2234438 0.3205240 0.3298258 0.3456814 0.3623688 0.3964707 0.4100732 0.4264996 0.4536426 0.4607216 0.4730791 0.5334800 0.5539027 0.5947076 0.6093197 0.8056819 0.8460568 0.8644136 0.9298033 0.9801347 0.9978326 1.0582262 1.1202207 1.1256811 1.1494035 1.1726882 1.1996445 1.2064528 1.2174666 1.2493382 1.2698879 1.2860045 1.3043509 1.3246177 1.4091132 1.4712545 1.5025206 1.5258937 1.6378209 1.6451995 1.7323972 1.7615956 1.7687435 1.8196911 1.8667320 1.8932906 1.9375463 1.9594051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.28000 0.48000 4081 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3842744 -3.3808014 -3.3798239 -3.3762827 -3.3760714 -2.0033719 -2.0033582 -2.0031935 -2.0031765 -2.0029914 -2.0029533 -2.0023417 -2.0023043 -2.0021655 -2.0020923 -1.4536474 -0.4151333 -0.3872808 -0.3703223 -0.2216636 -0.2020899 0.2107626 0.2240254 0.3193179 0.3312225 0.3449472 0.3636744 0.3950614 0.4112158 0.4242503 0.4532277 0.4606102 0.4746953 0.5318099 0.5518053 0.5870242 0.6078689 0.8140524 0.8504676 0.8641782 0.9296556 0.9750830 0.9864686 1.0693779 1.1231383 1.1359785 1.1562696 1.1768238 1.1968793 1.2065042 1.2189803 1.2498423 1.2730049 1.2855453 1.3066326 1.3312861 1.4094183 1.4506219 1.4951178 1.5253071 1.6463154 1.6509905 1.7452936 1.7711126 1.7829085 1.8322798 1.8579054 1.8882276 1.9327347 1.9459518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.30000 0.48000 4082 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853753 -3.3842855 -3.3807916 -3.3797173 -3.3762928 -3.3760611 -2.0033641 -2.0033543 -2.0031960 -2.0031799 -2.0029908 -2.0029472 -2.0023435 -2.0022905 -2.0021786 -2.0020899 -1.4535571 -0.4116104 -0.3912586 -0.3703576 -0.2220454 -0.2009638 0.2094482 0.2244405 0.3183860 0.3330683 0.3436315 0.3645466 0.3940410 0.4127607 0.4220785 0.4528281 0.4604695 0.4755815 0.5308424 0.5522738 0.5793398 0.6067420 0.8205985 0.8563471 0.8659275 0.9236875 0.9665827 0.9818056 1.0845184 1.1234382 1.1438227 1.1627747 1.1762590 1.1950143 1.2084867 1.2193433 1.2468121 1.2648897 1.2908713 1.3183641 1.3413125 1.4018991 1.4299427 1.4945682 1.5230979 1.6498979 1.6647650 1.7556795 1.7670433 1.7963034 1.8418058 1.8522543 1.8831754 1.9296109 1.9496826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.32000 0.48000 4083 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854409 -3.3842929 -3.3807858 -3.3796528 -3.3762993 -3.3760540 -2.0033765 -2.0033558 -2.0031929 -2.0031725 -2.0029928 -2.0029515 -2.0023465 -2.0022916 -2.0021799 -2.0020913 -1.4535026 -0.4084253 -0.3947110 -0.3703903 -0.2223234 -0.2002284 0.2086714 0.2246689 0.3178015 0.3350189 0.3420293 0.3650384 0.3934192 0.4144921 0.4200550 0.4525239 0.4603667 0.4759617 0.5302926 0.5546956 0.5725950 0.6060310 0.8245536 0.8615091 0.8695133 0.9152676 0.9599442 0.9804434 1.0997615 1.1250124 1.1416025 1.1636972 1.1828974 1.1935069 1.2050907 1.2219821 1.2439210 1.2580022 1.2944388 1.3312311 1.3531290 1.3915794 1.4112166 1.4971194 1.5205492 1.6512949 1.6812711 1.7534235 1.7636427 1.8067404 1.8342588 1.8595924 1.8830760 1.9277517 1.9662730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.34000 0.48000 4084 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854629 -3.3842953 -3.3807838 -3.3796323 -3.3763013 -3.3760519 -2.0033744 -2.0033559 -2.0031905 -2.0031710 -2.0030009 -2.0029435 -2.0023606 -2.0023053 -2.0021823 -2.0020929 -1.4534843 -0.4068835 -0.3963411 -0.3704030 -0.2224241 -0.1999734 0.2084146 0.2247390 0.3176036 0.3360755 0.3410939 0.3651963 0.3932054 0.4155609 0.4189016 0.4524107 0.4603281 0.4760531 0.5301052 0.5565603 0.5693066 0.6057871 0.8258304 0.8633613 0.8720605 0.9109191 0.9575303 0.9801774 1.1071333 1.1310413 1.1322196 1.1635422 1.1891477 1.1946856 1.1987747 1.2237375 1.2427865 1.2554210 1.2954970 1.3374701 1.3599736 1.3862848 1.4017686 1.4986118 1.5193468 1.6516949 1.6903731 1.7449373 1.7658465 1.8171896 1.8234352 1.8616394 1.8859680 1.9274003 1.9861425 1.9896333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.48000 4085 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838851 -3.3838171 -3.3812036 -3.3811364 -3.3764752 -3.3758971 -2.0033326 -2.0032684 -2.0031944 -2.0031617 -2.0031391 -2.0030376 -2.0023247 -2.0022523 -2.0022048 -2.0021068 -1.4573001 -0.4185844 -0.3862447 -0.3526480 -0.2476167 -0.2009279 0.2401205 0.2546915 0.3153859 0.3186076 0.3258460 0.3542208 0.3860876 0.4422643 0.4620537 0.4644434 0.4653232 0.4781909 0.5788523 0.6066848 0.6454670 0.6799217 0.7448741 0.8211034 0.8708414 0.9079026 0.9185521 0.9279648 1.0136897 1.0948350 1.1194374 1.1235549 1.1426952 1.1537476 1.1672475 1.2058063 1.2450734 1.2534660 1.2875412 1.2886676 1.3115689 1.3313525 1.4300299 1.4654283 1.4877166 1.5591517 1.6424276 1.6767717 1.7570710 1.8262194 1.8424320 1.8926042 1.9501453 1.9909308 1.9928155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.48000 4086 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841353 -3.3838190 -3.3811986 -3.3808847 -3.3765031 -3.3758704 -2.0033187 -2.0032539 -2.0032042 -2.0031500 -2.0031477 -2.0030496 -2.0023306 -2.0022790 -2.0022048 -2.0021330 -1.4575703 -0.4147116 -0.3883243 -0.3533603 -0.2505157 -0.1998817 0.2426283 0.2559827 0.3142753 0.3183715 0.3246774 0.3570322 0.3823553 0.4431657 0.4635406 0.4677737 0.4699475 0.4800555 0.5792394 0.6018608 0.6486407 0.6811606 0.7447489 0.8218503 0.8670099 0.9018810 0.9199656 0.9325171 1.0230116 1.0839066 1.1151912 1.1288590 1.1392882 1.1475242 1.1687311 1.2010453 1.2512719 1.2532156 1.2798199 1.2855961 1.3014050 1.3369780 1.4198445 1.4603257 1.5035582 1.5620407 1.6481759 1.6756002 1.7461583 1.8245283 1.8366256 1.8842540 1.9409875 1.9738961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 877.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.48000 4087 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843875 -3.3837951 -3.3812199 -3.3806329 -3.3765285 -3.3758466 -2.0033194 -2.0032521 -2.0032110 -2.0031531 -2.0031518 -2.0030681 -2.0023373 -2.0022873 -2.0022088 -2.0021388 -1.4578157 -0.4105019 -0.3901993 -0.3546891 -0.2532986 -0.1988079 0.2430082 0.2589213 0.3133703 0.3180409 0.3239759 0.3601300 0.3788385 0.4440554 0.4644987 0.4710081 0.4743317 0.4817751 0.5807139 0.5953657 0.6510158 0.6803164 0.7445857 0.8244317 0.8643091 0.8900029 0.9309059 0.9400980 1.0318527 1.0719401 1.1049169 1.1184611 1.1354617 1.1597404 1.1738776 1.1954475 1.2476105 1.2558953 1.2677788 1.2842872 1.2995372 1.3471914 1.4095335 1.4534653 1.5142218 1.5686015 1.6576615 1.6769900 1.7339864 1.8095832 1.8437562 1.8748141 1.9198550 1.9616023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.48000 4088 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846083 -3.3837725 -3.3812398 -3.3804116 -3.3765508 -3.3758254 -2.0033112 -2.0032467 -2.0032121 -2.0031594 -2.0031527 -2.0030645 -2.0023375 -2.0022858 -2.0022094 -2.0021393 -1.4580316 -0.4061307 -0.3917198 -0.3566392 -0.2558628 -0.1977634 0.2421109 0.2626450 0.3126936 0.3174904 0.3238131 0.3633479 0.3756203 0.4451823 0.4649977 0.4739959 0.4776888 0.4837322 0.5834655 0.5878993 0.6521692 0.6777932 0.7442966 0.8295328 0.8572712 0.8869587 0.9414269 0.9502052 1.0354004 1.0584696 1.0959928 1.1130855 1.1311037 1.1685087 1.1807635 1.1897925 1.2347914 1.2576446 1.2635309 1.2840297 1.2992283 1.3599160 1.4027045 1.4449982 1.5197799 1.5770973 1.6651353 1.6849354 1.7226624 1.7975384 1.8435226 1.8668346 1.8969748 1.9523144 1.9896650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.48000 4089 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847940 -3.3837534 -3.3812562 -3.3802247 -3.3765692 -3.3758075 -2.0033005 -2.0032394 -2.0032059 -2.0031524 -2.0031450 -2.0030600 -2.0023295 -2.0022817 -2.0022062 -2.0021353 -1.4582142 -0.4019996 -0.3925451 -0.3591778 -0.2581072 -0.1968081 0.2408415 0.2661987 0.3122385 0.3167276 0.3241729 0.3664504 0.3727866 0.4466719 0.4649967 0.4766193 0.4796627 0.4861132 0.5802896 0.5875855 0.6509968 0.6749979 0.7441335 0.8337362 0.8505188 0.8911317 0.9491942 0.9636224 1.0290110 1.0439953 1.0960966 1.1092958 1.1305887 1.1686719 1.1824428 1.1911150 1.2215051 1.2555789 1.2640999 1.2851233 1.2991163 1.3678147 1.4057028 1.4365990 1.5220643 1.5853669 1.6653915 1.6947580 1.7196480 1.7889937 1.8289417 1.8599627 1.8877403 1.9436251 1.9742778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.48000 4090 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849426 -3.3837381 -3.3812694 -3.3800773 -3.3765843 -3.3757936 -2.0033060 -2.0032368 -2.0032123 -2.0031593 -2.0031530 -2.0030755 -2.0023387 -2.0022852 -2.0022160 -2.0021370 -1.4583599 -0.3991677 -0.3917327 -0.3622119 -0.2599436 -0.1959991 0.2396417 0.2691028 0.3119843 0.3158483 0.3249244 0.3690141 0.3705890 0.4485407 0.4644607 0.4787642 0.4806995 0.4883756 0.5733605 0.5930399 0.6463050 0.6737130 0.7443091 0.8285235 0.8551606 0.8987681 0.9546504 0.9773365 1.0145066 1.0331746 1.0966805 1.1079923 1.1352544 1.1613117 1.1829079 1.1946353 1.2108018 1.2522841 1.2647549 1.2867885 1.2984185 1.3663662 1.4160858 1.4350224 1.5214708 1.5928903 1.6627510 1.6878555 1.7351062 1.7835841 1.8076233 1.8545918 1.8881738 1.9372933 1.9575406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.48000 4091 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850497 -3.3837264 -3.3812796 -3.3799697 -3.3765948 -3.3757835 -2.0032979 -2.0032340 -2.0032109 -2.0031644 -2.0031520 -2.0030659 -2.0023211 -2.0022771 -2.0022058 -2.0021327 -1.4584660 -0.3983746 -0.3887739 -0.3655225 -0.2613021 -0.1953841 0.2387082 0.2711853 0.3119167 0.3149898 0.3258162 0.3683508 0.3715867 0.4506526 0.4634554 0.4803588 0.4813048 0.4900313 0.5678603 0.5996524 0.6387554 0.6740086 0.7447384 0.8208247 0.8637962 0.9090655 0.9573998 0.9833955 1.0028118 1.0285992 1.0910720 1.1082069 1.1440866 1.1559403 1.1840910 1.1946091 1.2023069 1.2493429 1.2651141 1.2895474 1.2976208 1.3620185 1.4150050 1.4522978 1.5174346 1.6001271 1.6596709 1.6750126 1.7511881 1.7803316 1.7912700 1.8560013 1.8882067 1.9320030 1.9421098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.48000 4092 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851149 -3.3837198 -3.3812858 -3.3799054 -3.3766011 -3.3757765 -2.0032924 -2.0032321 -2.0031981 -2.0031832 -2.0031542 -2.0030681 -2.0023233 -2.0022906 -2.0021855 -2.0021373 -1.4585305 -0.3983987 -0.3854384 -0.3685687 -0.2621354 -0.1950002 0.2381254 0.2724170 0.3119799 0.3143155 0.3265270 0.3672154 0.3729349 0.4525995 0.4622633 0.4813366 0.4816474 0.4909686 0.5643345 0.6067920 0.6304320 0.6747447 0.7451583 0.8154503 0.8702842 0.9215013 0.9544699 0.9765116 1.0016056 1.0325480 1.0821301 1.1074928 1.1457240 1.1637965 1.1835702 1.1925846 1.1949917 1.2475108 1.2652039 1.2916599 1.2962483 1.3585645 1.4116594 1.4739358 1.5089222 1.6069307 1.6572862 1.6624084 1.7599030 1.7725428 1.7890932 1.8664767 1.8861198 1.9137607 1.9405172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.48000 4093 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851378 -3.3837177 -3.3812882 -3.3798839 -3.3766030 -3.3757744 -2.0032937 -2.0032318 -2.0031874 -2.0031865 -2.0031499 -2.0030816 -2.0023255 -2.0022922 -2.0021819 -2.0021367 -1.4585522 -0.3984593 -0.3838610 -0.3699971 -0.2624161 -0.1948698 0.2379283 0.2728185 0.3120405 0.3140422 0.3267984 0.3668160 0.3734057 0.4534850 0.4616452 0.4816642 0.4817670 0.4912614 0.5631186 0.6111838 0.6255467 0.6750821 0.7453274 0.8135527 0.8726199 0.9303546 0.9480028 0.9737276 1.0012418 1.0370654 1.0768563 1.1070986 1.1450875 1.1753295 1.1775265 1.1908138 1.1923173 1.2470136 1.2651459 1.2931002 1.2952142 1.3573071 1.4103889 1.4889862 1.4988541 1.6106089 1.6550879 1.6577599 1.7640909 1.7666812 1.7901695 1.8794567 1.8835373 1.8993324 1.9412511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 848.070 Mflops Seclr4(Backtransform (CPU)) : 0.030 264.318 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.16000 0.50000 4094 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839933 -3.3839930 -3.3810616 -3.3810615 -3.3761792 -3.3761784 -2.0033282 -2.0033225 -2.0031949 -2.0031419 -2.0030043 -2.0029908 -2.0022889 -2.0022853 -2.0021460 -2.0020905 -1.4548313 -0.4301861 -0.3719558 -0.3648094 -0.2260150 -0.2064512 0.2173807 0.2325702 0.3249593 0.3309917 0.3402596 0.3498093 0.4077790 0.4119470 0.4404113 0.4549124 0.4550597 0.4626025 0.5586585 0.5888546 0.6182079 0.6245259 0.7610692 0.8601215 0.8860500 0.8881718 0.9416978 1.0156120 1.0455633 1.0896851 1.1196263 1.1415658 1.1489654 1.1892651 1.1937797 1.2082871 1.2177812 1.2432234 1.2845438 1.3065001 1.3515739 1.3769927 1.4736864 1.5318340 1.5567268 1.6174484 1.6205131 1.6762815 1.6946804 1.7768071 1.7801530 1.8695926 1.8895187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 792.955 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.18000 0.50000 4095 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842898 -3.3840237 -3.3810345 -3.3807707 -3.3762068 -3.3761497 -2.0033397 -2.0033234 -2.0031969 -2.0031431 -2.0029926 -2.0029891 -2.0022955 -2.0022794 -2.0021435 -2.0020893 -1.4546024 -0.4284706 -0.3714825 -0.3681246 -0.2243929 -0.2064625 0.2176941 0.2290488 0.3241541 0.3301079 0.3422176 0.3526478 0.4048994 0.4110406 0.4374405 0.4550882 0.4575753 0.4637861 0.5521461 0.5809086 0.6154808 0.6204475 0.7689862 0.8535184 0.8819762 0.8961675 0.9524318 1.0269671 1.0456369 1.0890739 1.1243449 1.1413141 1.1427387 1.1981723 1.2013680 1.2070752 1.2164177 1.2489761 1.2836941 1.3083946 1.3597579 1.3676169 1.4890403 1.5259847 1.5487107 1.6126609 1.6423627 1.6683401 1.7105832 1.7670613 1.7878734 1.8695632 1.8881077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.20000 0.50000 4096 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845609 -3.3840516 -3.3810103 -3.3805066 -3.3762326 -3.3761231 -2.0033452 -2.0033311 -2.0031958 -2.0031516 -2.0029982 -2.0029882 -2.0023095 -2.0022866 -2.0021432 -2.0020965 -1.4543957 -0.4262193 -0.3717800 -0.3711596 -0.2233404 -0.2059936 0.2175113 0.2267135 0.3229616 0.3293447 0.3438563 0.3553026 0.4019632 0.4106938 0.4346104 0.4551824 0.4591453 0.4662040 0.5465644 0.5726285 0.6126414 0.6168691 0.7774833 0.8483203 0.8760790 0.9062680 0.9637103 1.0300131 1.0417716 1.0902777 1.1276099 1.1380472 1.1509183 1.2043926 1.2057994 1.2101487 1.2176074 1.2548185 1.2829607 1.3103456 1.3484965 1.3775011 1.4999828 1.5130044 1.5332011 1.6186518 1.6455295 1.6818274 1.7311665 1.7609395 1.7944669 1.8702637 1.8901105 1.9929150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.22000 0.50000 4097 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3840761 -3.3809884 -3.3802708 -3.3762548 -3.3760998 -2.0033461 -2.0033300 -2.0031965 -2.0031489 -2.0029822 -2.0029661 -2.0022919 -2.0022792 -2.0021378 -2.0020847 -1.4542138 -0.4234852 -0.3755886 -0.3710874 -0.2229123 -0.2050207 0.2162789 0.2260179 0.3214860 0.3290635 0.3449586 0.3576226 0.3993634 0.4107371 0.4319798 0.4552226 0.4598420 0.4691933 0.5421777 0.5653218 0.6079284 0.6145745 0.7863780 0.8454419 0.8713400 0.9154127 0.9724023 1.0188279 1.0424281 1.0977630 1.1332503 1.1361215 1.1620122 1.2024037 1.2098223 1.2110215 1.2293217 1.2600938 1.2834135 1.3123639 1.3337787 1.3903540 1.4918203 1.5111932 1.5157478 1.6286041 1.6401840 1.7095023 1.7442502 1.7647898 1.8026765 1.8698404 1.8942787 1.9672156 1.9867826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.24000 0.50000 4098 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850107 -3.3840980 -3.3809704 -3.3800698 -3.3762754 -3.3760802 -2.0033700 -2.0033479 -2.0032041 -2.0031656 -2.0030075 -2.0029737 -2.0023214 -2.0023047 -2.0021631 -2.0020942 -1.4540591 -0.4203375 -0.3796265 -0.3710908 -0.2229884 -0.2036993 0.2144309 0.2263982 0.3199076 0.3294197 0.3453964 0.3595228 0.3971561 0.4112331 0.4295349 0.4551281 0.4601270 0.4718798 0.5390899 0.5597974 0.6015771 0.6130034 0.7954483 0.8453157 0.8679586 0.9219825 0.9758083 1.0036860 1.0457889 1.1111757 1.1334123 1.1409345 1.1720327 1.1987058 1.2073011 1.2151406 1.2423609 1.2642381 1.2848164 1.3098063 1.3236526 1.4007190 1.4723700 1.4992628 1.5158326 1.6339670 1.6444835 1.7276164 1.7601492 1.7729235 1.8152012 1.8661068 1.8972480 1.9436257 1.9686213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.26000 0.50000 4099 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851798 -3.3841153 -3.3809551 -3.3799048 -3.3762914 -3.3760639 -2.0033736 -2.0033459 -2.0031982 -2.0031686 -2.0030075 -2.0029651 -2.0023213 -2.0023089 -2.0021729 -2.0020943 -1.4539331 -0.4168673 -0.3837831 -0.3711566 -0.2233529 -0.2022805 0.2126480 0.2270619 0.3184393 0.3304450 0.3451212 0.3609958 0.3953645 0.4122157 0.4272282 0.4548568 0.4602904 0.4738350 0.5371807 0.5566612 0.5942319 0.6116934 0.8043358 0.8478475 0.8659914 0.9242769 0.9735062 0.9892134 1.0558929 1.1257557 1.1324535 1.1482970 1.1775662 1.1950534 1.2065560 1.2182887 1.2504567 1.2693836 1.2850214 1.3036220 1.3253432 1.4046161 1.4524919 1.4881357 1.5178043 1.6412224 1.6505797 1.7372686 1.7764271 1.7830109 1.8304000 1.8592882 1.8958998 1.9305599 1.9535962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.50000 4100 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853096 -3.3841283 -3.3809431 -3.3797785 -3.3763039 -3.3760511 -2.0033684 -2.0033524 -2.0031927 -2.0031729 -2.0029961 -2.0029516 -2.0023395 -2.0023034 -2.0021654 -2.0021039 -1.4538375 -0.4132164 -0.3879328 -0.3712450 -0.2237997 -0.2010054 0.2112380 0.2276293 0.3172313 0.3320570 0.3441613 0.3620500 0.3939979 0.4136449 0.4250038 0.4544348 0.4604319 0.4749977 0.5360427 0.5563348 0.5863319 0.6106153 0.8123509 0.8524576 0.8654150 0.9213908 0.9667306 0.9798030 1.0714437 1.1309650 1.1376114 1.1573622 1.1757733 1.1921828 1.2084654 1.2203505 1.2506626 1.2700186 1.2844388 1.3088008 1.3320970 1.3995759 1.4324722 1.4851379 1.5176770 1.6532236 1.6545468 1.7470947 1.7734142 1.7964073 1.8457592 1.8529612 1.8909441 1.9288508 1.9494154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.50000 4101 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853972 -3.3841372 -3.3809357 -3.3796924 -3.3763118 -3.3760433 -2.0033705 -2.0033657 -2.0031946 -2.0031757 -2.0029991 -2.0029563 -2.0023437 -2.0022937 -2.0021797 -2.0021008 -1.4537732 -0.4096690 -0.3918048 -0.3713231 -0.2241768 -0.2000572 0.2102940 0.2279925 0.3163829 0.3340260 0.3426798 0.3627227 0.3930725 0.4153867 0.4228433 0.4540113 0.4605567 0.4755428 0.5353087 0.5587924 0.5783945 0.6098375 0.8184680 0.8581704 0.8658545 0.9149139 0.9583220 0.9764500 1.0892331 1.1303727 1.1414145 1.1619845 1.1770162 1.1898017 1.2076114 1.2232808 1.2472558 1.2629815 1.2894297 1.3199790 1.3415840 1.3890282 1.4132898 1.4875085 1.5163821 1.6541834 1.6721046 1.7529775 1.7624598 1.8032552 1.8424972 1.8622801 1.8896866 1.9310307 1.9605041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.32000 0.50000 4102 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854408 -3.3841425 -3.3809316 -3.3796507 -3.3763162 -3.3760385 -2.0033757 -2.0033615 -2.0031925 -2.0031750 -2.0030071 -2.0029502 -2.0023580 -2.0023069 -2.0021828 -2.0020945 -1.4537408 -0.4070203 -0.3946135 -0.3713678 -0.2243884 -0.1995540 0.2098254 0.2281598 0.3159478 0.3357636 0.3412045 0.3630498 0.3925961 0.4170611 0.4210005 0.4537450 0.4606289 0.4757172 0.5349162 0.5632660 0.5712417 0.6094290 0.8217414 0.8630249 0.8662223 0.9092184 0.9530954 0.9755772 1.1046373 1.1294360 1.1374216 1.1601021 1.1855361 1.1901704 1.2012694 1.2263104 1.2442318 1.2587776 1.2921809 1.3298467 1.3505678 1.3797582 1.3988731 1.4902234 1.5151114 1.6542768 1.6894309 1.7391998 1.7636804 1.8130499 1.8298440 1.8667891 1.8961439 1.9323470 1.9823124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.50000 4103 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837533 -3.3836803 -3.3813433 -3.3812706 -3.3764453 -3.3759252 -2.0033362 -2.0032751 -2.0031970 -2.0031600 -2.0031266 -2.0030403 -2.0023245 -2.0022638 -2.0022035 -2.0021097 -1.4570274 -0.4220280 -0.3843602 -0.3522490 -0.2448547 -0.2015569 0.2362658 0.2532664 0.3167072 0.3200406 0.3274262 0.3514466 0.3899085 0.4411007 0.4600004 0.4610020 0.4612170 0.4767627 0.5811593 0.6099488 0.6399704 0.6795480 0.7422638 0.8193234 0.8772119 0.8985056 0.9261953 0.9271137 1.0072213 1.1051124 1.1170559 1.1181937 1.1570917 1.1638759 1.1734599 1.2092971 1.2369658 1.2501736 1.2897190 1.2911634 1.3298582 1.3299077 1.4360971 1.4584449 1.4784772 1.5520872 1.6341292 1.6785380 1.7666807 1.8139439 1.8632217 1.8993122 1.9544058 1.9667538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 785.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.50000 4104 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836834 -3.3813364 -3.3810090 -3.3764744 -3.3758974 -2.0033192 -2.0032616 -2.0032073 -2.0031549 -2.0031397 -2.0030448 -2.0023314 -2.0022711 -2.0022075 -2.0021221 -1.4572816 -0.4184150 -0.3864324 -0.3529308 -0.2474189 -0.2006421 0.2401950 0.2536711 0.3154600 0.3190236 0.3260238 0.3542650 0.3860209 0.4418096 0.4615131 0.4643893 0.4659282 0.4788360 0.5804562 0.6055488 0.6436107 0.6802249 0.7429881 0.8216474 0.8702329 0.9018091 0.9152342 0.9329239 1.0164998 1.0967539 1.1120947 1.1368025 1.1435877 1.1534409 1.1758322 1.2051224 1.2441299 1.2523249 1.2871487 1.2888565 1.3104614 1.3351812 1.4294246 1.4613368 1.4808359 1.5554253 1.6399511 1.6765590 1.7562597 1.8267015 1.8467783 1.8933685 1.9498582 1.9853793 1.9954236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.50000 4105 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842806 -3.3836581 -3.3813586 -3.3807416 -3.3765010 -3.3758721 -2.0033200 -2.0032539 -2.0032085 -2.0031515 -2.0031360 -2.0030514 -2.0023280 -2.0022642 -2.0022006 -2.0021265 -1.4575157 -0.4143817 -0.3883812 -0.3542204 -0.2499318 -0.1996711 0.2424559 0.2554658 0.3144041 0.3180243 0.3248992 0.3573676 0.3823254 0.4424375 0.4625231 0.4677266 0.4707011 0.4806480 0.5806406 0.5993112 0.6465338 0.6789442 0.7439606 0.8254886 0.8654342 0.8906791 0.9231534 0.9401322 1.0265901 1.0860688 1.1067447 1.1257476 1.1433714 1.1574888 1.1803519 1.2001614 1.2501207 1.2531358 1.2770947 1.2862794 1.3008054 1.3448193 1.4202001 1.4522826 1.4928203 1.5618851 1.6502217 1.6768539 1.7440380 1.8258583 1.8426283 1.8853242 1.9327040 1.9722940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.50000 4106 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845181 -3.3836346 -3.3813799 -3.3805050 -3.3765248 -3.3758497 -2.0033204 -2.0032526 -2.0032107 -2.0031539 -2.0031504 -2.0030663 -2.0023305 -2.0022752 -2.0022081 -2.0021293 -1.4577253 -0.4100385 -0.3901071 -0.3561261 -0.2523082 -0.1986901 0.2427869 0.2588673 0.3135427 0.3170174 0.3240860 0.3605984 0.3788942 0.4432804 0.4631793 0.4708750 0.4747070 0.4823942 0.5819806 0.5919113 0.6484509 0.6760282 0.7448624 0.8312794 0.8579662 0.8840846 0.9360742 0.9479072 1.0340613 1.0738762 1.1007588 1.1126011 1.1380684 1.1710444 1.1847079 1.1940719 1.2481737 1.2547623 1.2642790 1.2851618 1.2986749 1.3580179 1.4115330 1.4420573 1.5016689 1.5702922 1.6634410 1.6797986 1.7313673 1.8138203 1.8472355 1.8771118 1.9076354 1.9577182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.50000 4107 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847221 -3.3836137 -3.3813984 -3.3803004 -3.3765451 -3.3758300 -2.0033100 -2.0032468 -2.0032102 -2.0031471 -2.0031441 -2.0030621 -2.0023287 -2.0022654 -2.0022038 -2.0021283 -1.4579066 -0.4055709 -0.3914646 -0.3586250 -0.2544546 -0.1977545 0.2421603 0.2627971 0.3127796 0.3161643 0.3235897 0.3637557 0.3758261 0.4445046 0.4634182 0.4737162 0.4774385 0.4843541 0.5840239 0.5847812 0.6486545 0.6724277 0.7456654 0.8381085 0.8475125 0.8859021 0.9492573 0.9572023 1.0331548 1.0604389 1.0982801 1.1061534 1.1347353 1.1767702 1.1878875 1.1913064 1.2351125 1.2565324 1.2609882 1.2854365 1.2980669 1.3702539 1.4084992 1.4321077 1.5073886 1.5791102 1.6694388 1.6917912 1.7211457 1.8036098 1.8405893 1.8712196 1.8885229 1.9445958 1.9899991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.50000 4108 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848897 -3.3835966 -3.3814140 -3.3801334 -3.3765622 -3.3758141 -2.0033111 -2.0032425 -2.0032187 -2.0031541 -2.0031512 -2.0030642 -2.0023301 -2.0022722 -2.0022054 -2.0021277 -1.4580561 -0.4013909 -0.3921256 -0.3616488 -0.2562827 -0.1969224 0.2413094 0.2663842 0.3119685 0.3156526 0.3234079 0.3665761 0.3732300 0.4461796 0.4631561 0.4761286 0.4788811 0.4864278 0.5768177 0.5887608 0.6457810 0.6699455 0.7465814 0.8316352 0.8516215 0.8922893 0.9575948 0.9713374 1.0215105 1.0486398 1.1000516 1.1031419 1.1351247 1.1708129 1.1890509 1.1954597 1.2218806 1.2549004 1.2618573 1.2866952 1.2974147 1.3728676 1.4139223 1.4281316 1.5104674 1.5875456 1.6680530 1.6970287 1.7257473 1.7955462 1.8203460 1.8638326 1.8862228 1.9348311 1.9761638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.50000 4109 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3835828 -3.3814256 -3.3800054 -3.3765747 -3.3758020 -2.0033057 -2.0032386 -2.0032134 -2.0031583 -2.0031500 -2.0030737 -2.0023254 -2.0022633 -2.0022135 -2.0021292 -1.4581708 -0.3985230 -0.3912272 -0.3650431 -0.2577181 -0.1962465 0.2405538 0.2692109 0.3111309 0.3154704 0.3235131 0.3686010 0.3714592 0.4482642 0.4623452 0.4780214 0.4795499 0.4881492 0.5707160 0.5941616 0.6394992 0.6695134 0.7476890 0.8211947 0.8612561 0.9019353 0.9620111 0.9852002 1.0068487 1.0400811 1.0973675 1.1019666 1.1420618 1.1630637 1.1908082 1.1976491 1.2109506 1.2524481 1.2627150 1.2886103 1.2967815 1.3689334 1.4103469 1.4443918 1.5107250 1.5959895 1.6646191 1.6874001 1.7440054 1.7879614 1.8016822 1.8607202 1.8867912 1.9306120 1.9587425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.50000 4110 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851041 -3.3835739 -3.3814337 -3.3799193 -3.3765834 -3.3757937 -2.0033052 -2.0032367 -2.0032097 -2.0031748 -2.0031582 -2.0030635 -2.0023191 -2.0022629 -2.0022053 -2.0021275 -1.4582485 -0.3976149 -0.3884737 -0.3684584 -0.2587048 -0.1957705 0.2400162 0.2711150 0.3104402 0.3154457 0.3237668 0.3686909 0.3715595 0.4505172 0.4610772 0.4793272 0.4798341 0.4892576 0.5663679 0.6005289 0.6315054 0.6701527 0.7487833 0.8132847 0.8689136 0.9146650 0.9616320 0.9824678 1.0079167 1.0364203 1.0895044 1.0995624 1.1518186 1.1611156 1.1910485 1.1970008 1.2018233 1.2505371 1.2630789 1.2907317 1.2960457 1.3643174 1.4054502 1.4658430 1.5074349 1.6042549 1.6607362 1.6750469 1.7572485 1.7763137 1.7973666 1.8659418 1.8850880 1.9253187 1.9437045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 799.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.82000 0.50000 4111 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851490 -3.3835697 -3.3814377 -3.3798763 -3.3765870 -3.3757902 -2.0032929 -2.0032334 -2.0031907 -2.0031800 -2.0031499 -2.0030661 -2.0023174 -2.0022851 -2.0021962 -2.0021287 -1.4582878 -0.3975095 -0.3859200 -0.3709953 -0.2592070 -0.1955246 0.2397410 0.2720585 0.3100531 0.3154548 0.3239729 0.3681199 0.3722223 0.4522777 0.4598571 0.4799375 0.4799955 0.4897692 0.5641112 0.6064254 0.6245061 0.6707428 0.7494943 0.8090188 0.8729879 0.9285945 0.9524318 0.9772979 1.0129741 1.0396385 1.0797912 1.0984170 1.1531052 1.1717801 1.1853054 1.1958549 1.1972664 1.2497318 1.2631698 1.2918272 1.2954880 1.3615504 1.4028454 1.4845307 1.4995557 1.6111555 1.6571022 1.6660886 1.7631544 1.7679632 1.7988861 1.8788261 1.8844156 1.9066363 1.9418864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 799.988 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.18000 0.52000 4112 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844126 -3.3838813 -3.3811758 -3.3806491 -3.3762354 -3.3761214 -2.0033419 -2.0033225 -2.0031966 -2.0031452 -2.0030035 -2.0030005 -2.0023120 -2.0022885 -2.0021482 -2.0020989 -1.4546598 -0.4278329 -0.3718665 -0.3682910 -0.2250473 -0.2061393 0.2177000 0.2306237 0.3230918 0.3297401 0.3422963 0.3525087 0.4035745 0.4123979 0.4377798 0.4549328 0.4584134 0.4645739 0.5528985 0.5805830 0.6154323 0.6220192 0.7689246 0.8535828 0.8801385 0.8992697 0.9520958 1.0260371 1.0353807 1.0876569 1.1196853 1.1472714 1.1513452 1.1958301 1.2036668 1.2053642 1.2164249 1.2510300 1.2836483 1.3082591 1.3566156 1.3712053 1.4848106 1.5123281 1.5347741 1.6165149 1.6422448 1.6790412 1.7305370 1.7686003 1.7878864 1.8678781 1.8913507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 758.901 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.20000 0.52000 4113 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846690 -3.3839072 -3.3811526 -3.3803978 -3.3762595 -3.3760966 -2.0033376 -2.0033274 -2.0031938 -2.0031482 -2.0029938 -2.0029755 -2.0022950 -2.0022815 -2.0021435 -2.0020850 -1.4544899 -0.4251788 -0.3722007 -0.3716344 -0.2245450 -0.2053160 0.2172110 0.2294844 0.3213012 0.3291138 0.3438396 0.3548974 0.4005404 0.4123599 0.4351610 0.4556650 0.4593474 0.4675089 0.5481777 0.5726028 0.6127675 0.6187824 0.7771415 0.8487575 0.8758400 0.9076700 0.9625870 1.0231209 1.0319214 1.0900580 1.1240583 1.1473065 1.1602245 1.2017005 1.2043012 1.2099230 1.2195484 1.2574245 1.2832198 1.3101275 1.3455690 1.3804969 1.4903061 1.4973596 1.5169104 1.6265320 1.6374379 1.7080015 1.7433688 1.7703197 1.7960293 1.8672770 1.8951347 1.9799733 1.9947981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.22000 0.52000 4114 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848940 -3.3839302 -3.3811325 -3.3801796 -3.3762807 -3.3760752 -2.0033471 -2.0033385 -2.0031999 -2.0031536 -2.0030086 -2.0029710 -2.0023042 -2.0022926 -2.0021506 -2.0020888 -1.4543430 -0.4220734 -0.3760430 -0.3718374 -0.2245828 -0.2040642 0.2159285 0.2295687 0.3193898 0.3290825 0.3447643 0.3569329 0.3979141 0.4127148 0.4326986 0.4561943 0.4596908 0.4704839 0.5447553 0.5660131 0.6082672 0.6165589 0.7857056 0.8464430 0.8719433 0.9147646 0.9690626 1.0092395 1.0339774 1.1004652 1.1300592 1.1461443 1.1706870 1.1980716 1.2073723 1.2113930 1.2313200 1.2625803 1.2837281 1.3111155 1.3311700 1.3919041 1.4719027 1.4986900 1.5025697 1.6282798 1.6466008 1.7252155 1.7578958 1.7786481 1.8090617 1.8647183 1.8995621 1.9533710 1.9783233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.24000 0.52000 4115 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850834 -3.3839494 -3.3811153 -3.3799956 -3.3762990 -3.3760569 -2.0033660 -2.0033321 -2.0031995 -2.0031680 -2.0030135 -2.0029794 -2.0023205 -2.0023100 -2.0021664 -2.0020969 -1.4542207 -0.4185987 -0.3802017 -0.3719747 -0.2249687 -0.2026125 0.2143729 0.2302280 0.3175620 0.3297372 0.3449697 0.3585844 0.3957185 0.4135401 0.4303753 0.4563597 0.4599542 0.4728221 0.5425844 0.5615881 0.6019404 0.6151885 0.7944308 0.8468451 0.8689525 0.9187867 0.9692478 0.9939814 1.0419168 1.1145117 1.1362618 1.1465291 1.1776237 1.1937588 1.2068241 1.2152826 1.2438802 1.2660248 1.2854755 1.3069474 1.3237397 1.3990569 1.4527780 1.4839129 1.5064990 1.6331313 1.6555814 1.7307571 1.7794937 1.7854296 1.8265017 1.8595565 1.9015629 1.9330642 1.9621437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1005.404 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.26000 0.52000 4116 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852328 -3.3839651 -3.3811013 -3.3798501 -3.3763140 -3.3760418 -2.0033654 -2.0033511 -2.0031971 -2.0031704 -2.0030168 -2.0029636 -2.0023394 -2.0023019 -2.0021663 -2.0021039 -1.4541242 -0.4148733 -0.3844440 -0.3721301 -0.2254908 -0.2012106 0.2129741 0.2309380 0.3159958 0.3310541 0.3444318 0.3598483 0.3939737 0.4148311 0.4281347 0.4561120 0.4603171 0.4743169 0.5412948 0.5599158 0.5945466 0.6141818 0.8029284 0.8495982 0.8669920 0.9185167 0.9650734 0.9803630 1.0567612 1.1255778 1.1422484 1.1509875 1.1772137 1.1896046 1.2080303 1.2188744 1.2514002 1.2692937 1.2837746 1.3040678 1.3260757 1.3973394 1.4341903 1.4769279 1.5085212 1.6441826 1.6593531 1.7385109 1.7800180 1.7980313 1.8447740 1.8553026 1.8987332 1.9258616 1.9532168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.28000 0.52000 4117 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853421 -3.3839757 -3.3810917 -3.3797433 -3.3763243 -3.3760325 -2.0033685 -2.0033533 -2.0031974 -2.0031808 -2.0030190 -2.0029603 -2.0023433 -2.0022931 -2.0021871 -2.0021072 -1.4540546 -0.4111037 -0.3885733 -0.3722693 -0.2259787 -0.2000650 0.2119267 0.2314662 0.3148143 0.3328809 0.3432393 0.3607320 0.3927000 0.4165115 0.4259165 0.4556679 0.4607086 0.4750734 0.5404268 0.5612326 0.5866756 0.6134250 0.8104323 0.8537993 0.8659924 0.9144388 0.9578184 0.9725857 1.0751536 1.1298649 1.1460516 1.1594459 1.1730208 1.1862256 1.2086575 1.2226610 1.2507354 1.2673240 1.2837356 1.3115523 1.3324153 1.3876987 1.4156133 1.4780974 1.5089589 1.6594756 1.6608844 1.7471069 1.7687982 1.8013263 1.8490621 1.8644118 1.8959707 1.9308397 1.9561796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.52000 4118 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854073 -3.3839826 -3.3810857 -3.3796788 -3.3763301 -3.3760254 -2.0033550 -2.0033464 -2.0031889 -2.0031713 -2.0030088 -2.0029557 -2.0023387 -2.0022908 -2.0021802 -2.0020941 -1.4540126 -0.4077793 -0.3921094 -0.3723641 -0.2263154 -0.1993204 0.2112942 0.2317661 0.3140857 0.3348560 0.3416828 0.3612558 0.3919240 0.4183993 0.4237887 0.4552808 0.4609923 0.4753674 0.5398397 0.5651378 0.5789479 0.6129444 0.8157701 0.8580722 0.8655510 0.9093831 0.9504778 0.9701577 1.0936721 1.1290982 1.1461735 1.1583387 1.1800103 1.1848764 1.2048335 1.2271604 1.2463301 1.2627541 1.2877587 1.3220653 1.3405777 1.3763625 1.3992905 1.4818765 1.5085528 1.6588319 1.6811603 1.7404367 1.7615501 1.8077778 1.8372616 1.8733268 1.9034007 1.9360374 1.9737050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1274.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.780 544.636 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.68000 0.32000 0.52000 4119 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3839844 -3.3810833 -3.3796580 -3.3763321 -3.3760230 -2.0033477 -2.0033345 -2.0031814 -2.0031680 -2.0030053 -2.0029442 -2.0023481 -2.0023044 -2.0021790 -2.0020954 -1.4539985 -0.4062301 -0.3937286 -0.3723975 -0.2264348 -0.1990627 0.2110831 0.2318606 0.3138403 0.3359505 0.3407374 0.3614284 0.3916585 0.4196439 0.4224749 0.4551326 0.4610998 0.4754285 0.5396304 0.5694511 0.5733936 0.6127785 0.8177230 0.8601739 0.8652492 0.9070727 0.9475450 0.9696769 1.1042284 1.1256307 1.1441815 1.1574537 1.1813087 1.1919345 1.1984184 1.2293380 1.2438285 1.2612080 1.2893266 1.3276951 1.3448882 1.3708227 1.3917344 1.4836998 1.5082193 1.6584876 1.6954433 1.7262768 1.7632170 1.8147582 1.8278976 1.8738950 1.9099046 1.9373413 1.9934417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1183.816 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.64000 0.52000 4120 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836170 -3.3835391 -3.3814868 -3.3814090 -3.3764151 -3.3759547 -2.0033434 -2.0032894 -2.0032014 -2.0031624 -2.0031233 -2.0030416 -2.0022906 -2.0022705 -2.0021944 -2.0021086 -1.4567754 -0.4251665 -0.3825145 -0.3518798 -0.2425887 -0.2019374 0.2317822 0.2522264 0.3181722 0.3222057 0.3290399 0.3486515 0.3938711 0.4400824 0.4566186 0.4573292 0.4587437 0.4750959 0.5846127 0.6125974 0.6340909 0.6797622 0.7390721 0.8167941 0.8853783 0.8894674 0.9271034 0.9349204 1.0013682 1.1047508 1.1126724 1.1245887 1.1663504 1.1766534 1.1789735 1.2128366 1.2286030 1.2458526 1.2917517 1.2922827 1.3287108 1.3506692 1.4357231 1.4403523 1.4911888 1.5449757 1.6260009 1.6809137 1.7752530 1.7962280 1.8841509 1.9009281 1.9363435 1.9658852 1.9994062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.52000 4121 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838863 -3.3835432 -3.3814794 -3.3811385 -3.3764447 -3.3759257 -2.0033344 -2.0032724 -2.0032093 -2.0031537 -2.0031289 -2.0030432 -2.0023066 -2.0022582 -2.0022002 -2.0021151 -1.4570091 -0.4218623 -0.3845222 -0.3525250 -0.2448048 -0.2011470 0.2362785 0.2522476 0.3167925 0.3205061 0.3276469 0.3514568 0.3898368 0.4405661 0.4592719 0.4609315 0.4621187 0.4773590 0.5829346 0.6086310 0.6382276 0.6798673 0.7402252 0.8198661 0.8767250 0.8958096 0.9161855 0.9356787 1.0102930 1.1012908 1.1150733 1.1322690 1.1580755 1.1605667 1.1834864 1.2091531 1.2361382 1.2488069 1.2890542 1.2917970 1.3266555 1.3356356 1.4340711 1.4538331 1.4742667 1.5485294 1.6314608 1.6783805 1.7656329 1.8145381 1.8672309 1.8993523 1.9570869 1.9632218 1.9952862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.52000 4122 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841660 -3.3835165 -3.3815025 -3.3808580 -3.3764723 -3.3758990 -2.0033178 -2.0032601 -2.0032088 -2.0031476 -2.0031226 -2.0030425 -2.0023079 -2.0022656 -2.0021941 -2.0021228 -1.4572273 -0.4180782 -0.3864722 -0.3537698 -0.2470107 -0.2002915 0.2400510 0.2529599 0.3155781 0.3187168 0.3264830 0.3545402 0.3859635 0.4408936 0.4603613 0.4643795 0.4670589 0.4793558 0.5818584 0.6027369 0.6417107 0.6780555 0.7418886 0.8248948 0.8701423 0.8914376 0.9153090 0.9423796 1.0208065 1.0943246 1.1077723 1.1385040 1.1499932 1.1553052 1.1878902 1.2046411 1.2433006 1.2516850 1.2859116 1.2888426 1.3090057 1.3433821 1.4277985 1.4561303 1.4712676 1.5550049 1.6411867 1.6781248 1.7539944 1.8266367 1.8539588 1.8933212 1.9442415 1.9801312 1.9941444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.52000 4123 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844197 -3.3834917 -3.3815247 -3.3806060 -3.3764977 -3.3758749 -2.0033211 -2.0032557 -2.0032087 -2.0031528 -2.0031359 -2.0030496 -2.0023088 -2.0022766 -2.0022013 -2.0021250 -1.4574258 -0.4138967 -0.3882805 -0.3556242 -0.2491458 -0.1993992 0.2420384 0.2553873 0.3145270 0.3168846 0.3255399 0.3577642 0.3823301 0.4414077 0.4611002 0.4676679 0.4715344 0.4811507 0.5817381 0.5955608 0.6442042 0.6747690 0.7437382 0.8314241 0.8624774 0.8825993 0.9269650 0.9499066 1.0305242 1.0854650 1.1011805 1.1210563 1.1464569 1.1686736 1.1915007 1.1989514 1.2489731 1.2534584 1.2734418 1.2863726 1.3006176 1.3560365 1.4200301 1.4422698 1.4827087 1.5632563 1.6556328 1.6790688 1.7411086 1.8253482 1.8518698 1.8855195 1.9212866 1.9661432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.52000 4124 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846407 -3.3834692 -3.3815454 -3.3803849 -3.3765195 -3.3758535 -2.0033089 -2.0032520 -2.0032075 -2.0031464 -2.0031408 -2.0030582 -2.0023067 -2.0022726 -2.0022015 -2.0021276 -1.4576010 -0.4094362 -0.3898510 -0.3580728 -0.2511319 -0.1985146 0.2423711 0.2592747 0.3132757 0.3155407 0.3247651 0.3609506 0.3790312 0.4423021 0.4614845 0.4706913 0.4749619 0.4829287 0.5827926 0.5878688 0.6453642 0.6706289 0.7455347 0.8397693 0.8497964 0.8820363 0.9420538 0.9575589 1.0347371 1.0745530 1.0963603 1.1101665 1.1416789 1.1797594 1.1922927 1.1952836 1.2492358 1.2536387 1.2604036 1.2855883 1.2984559 1.3704113 1.4139428 1.4296311 1.4916793 1.5722870 1.6705564 1.6839163 1.7288049 1.8158748 1.8512536 1.8797437 1.8958013 1.9486623 1.9959317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.52000 4125 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848273 -3.3834499 -3.3815624 -3.3801984 -3.3765382 -3.3758358 -2.0033094 -2.0032454 -2.0032137 -2.0031443 -2.0031367 -2.0030584 -2.0023045 -2.0022737 -2.0022004 -2.0021234 -1.4577493 -0.4048932 -0.3910455 -0.3610635 -0.2528866 -0.1976915 0.2420129 0.2634631 0.3114844 0.3152077 0.3240935 0.3638815 0.3761670 0.4436790 0.4614251 0.4733474 0.4770443 0.4847983 0.5800974 0.5855547 0.6441302 0.6670246 0.7473888 0.8356431 0.8498291 0.8869706 0.9573403 0.9662949 1.0280842 1.0637641 1.0936609 1.1079770 1.1386168 1.1788144 1.1932907 1.1977436 1.2351760 1.2557276 1.2586948 1.2861379 1.2975758 1.3787603 1.4120197 1.4240471 1.4982298 1.5814499 1.6726729 1.6996056 1.7211833 1.8063347 1.8356417 1.8720841 1.8875619 1.9351368 1.9889420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.090 94.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.76000 0.52000 4126 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3834347 -3.3815759 -3.3800510 -3.3765533 -3.3758217 -2.0033065 -2.0032416 -2.0032128 -2.0031518 -2.0031363 -2.0030616 -2.0023121 -2.0022551 -2.0022069 -2.0021156 -1.4578679 -0.4006873 -0.3915590 -0.3644845 -0.2543338 -0.1969840 0.2415271 0.2671710 0.3096263 0.3155255 0.3235021 0.3663021 0.3738815 0.4455642 0.4608224 0.4755225 0.4780095 0.4865172 0.5735999 0.5894501 0.6394291 0.6655042 0.7494570 0.8227535 0.8600317 0.8955547 0.9658681 0.9808910 1.0132301 1.0547832 1.0916006 1.1080201 1.1403628 1.1713675 1.1968212 1.1995642 1.2217799 1.2550303 1.2597219 1.2873212 1.2971156 1.3767140 1.4051354 1.4383087 1.5024797 1.5906391 1.6691356 1.6995837 1.7336293 1.7960652 1.8145074 1.8637912 1.8910692 1.9277411 1.9764429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 0.52000 4127 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850831 -3.3834237 -3.3815860 -3.3799440 -3.3765638 -3.3758123 -2.0033093 -2.0032409 -2.0032100 -2.0031698 -2.0031554 -2.0030525 -2.0022908 -2.0022672 -2.0022088 -2.0021277 -1.4579543 -0.3977911 -0.3906535 -0.3680983 -0.2554118 -0.1964408 0.2411262 0.2699964 0.3080756 0.3161320 0.3229930 0.3678788 0.3724312 0.4478533 0.4596277 0.4771365 0.4783456 0.4877692 0.5685934 0.5946395 0.6322016 0.6657218 0.7516689 0.8121878 0.8684954 0.9077228 0.9684248 0.9886556 1.0063319 1.0478261 1.0897960 1.1008510 1.1496987 1.1661739 1.1980928 1.1993741 1.2111170 1.2535973 1.2604343 1.2885672 1.2969564 1.3712509 1.3987913 1.4584093 1.5043690 1.6000824 1.6640871 1.6894294 1.7513753 1.7816282 1.8046123 1.8624900 1.8912804 1.9266145 1.9586808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.80000 0.52000 4128 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851494 -3.3834178 -3.3815920 -3.3798797 -3.3765704 -3.3758062 -2.0033104 -2.0032392 -2.0032091 -2.0031741 -2.0031651 -2.0030649 -2.0022927 -2.0022847 -2.0022091 -2.0021335 -1.4580069 -0.3967767 -0.3883181 -0.3713389 -0.2560758 -0.1960993 0.2408763 0.2717424 0.3070511 0.3167090 0.3226173 0.3683759 0.3720078 0.4501857 0.4580407 0.4781304 0.4784056 0.4884693 0.5654793 0.6003310 0.6247040 0.6663859 0.7535620 0.8050359 0.8738271 0.9227516 0.9614976 0.9814691 1.0192429 1.0444162 1.0859175 1.0912081 1.1592855 1.1675593 1.1926527 1.1999083 1.2044737 1.2525447 1.2607228 1.2889368 1.2971904 1.3667639 1.3949742 1.4756009 1.5036425 1.6092185 1.6584521 1.6789963 1.7610455 1.7701700 1.8041533 1.8682274 1.8908282 1.9205231 1.9463641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 973.050 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.82000 0.52000 4129 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851716 -3.3834154 -3.3815938 -3.3798574 -3.3765724 -3.3758040 -2.0033029 -2.0032361 -2.0032037 -2.0031771 -2.0031566 -2.0030484 -2.0022956 -2.0022853 -2.0022164 -2.0021266 -1.4580245 -0.3966098 -0.3869565 -0.3728313 -0.2562999 -0.1959824 0.2407928 0.2723322 0.3066941 0.3169503 0.3224747 0.3683750 0.3720354 0.4514325 0.4570621 0.4784038 0.4784782 0.4886876 0.5644261 0.6035735 0.6207781 0.6666902 0.7543482 0.8024562 0.8756219 0.9342532 0.9507684 0.9803195 1.0253824 1.0449478 1.0797065 1.0897697 1.1604568 1.1768041 1.1843903 1.2003875 1.2028424 1.2524096 1.2607902 1.2891045 1.2975445 1.3651078 1.3937355 1.4833655 1.5020623 1.6142617 1.6551085 1.6745703 1.7635908 1.7662859 1.8051173 1.8732394 1.8947755 1.9089799 1.9450948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.18000 0.54000 4130 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845278 -3.3837330 -3.3813220 -3.3805337 -3.3762637 -3.3760938 -2.0033366 -2.0033255 -2.0031960 -2.0031482 -2.0030091 -2.0029988 -2.0023057 -2.0022871 -2.0021496 -2.0020949 -1.4547546 -0.4267831 -0.3724802 -0.3685655 -0.2260489 -0.2057027 0.2177034 0.2332003 0.3213910 0.3290418 0.3423600 0.3525012 0.4017951 0.4142550 0.4383599 0.4551146 0.4593625 0.4657373 0.5541115 0.5801642 0.6158223 0.6241970 0.7690407 0.8538295 0.8776955 0.9031364 0.9515634 1.0210121 1.0256454 1.0847338 1.1151202 1.1563876 1.1598995 1.1914000 1.2026196 1.2078381 1.2170602 1.2545381 1.2837971 1.3082287 1.3531854 1.3753986 1.4776538 1.4920964 1.5202839 1.6227554 1.6355155 1.7063690 1.7436081 1.7773891 1.7886021 1.8646716 1.8966492 1.9927234 1.9988684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.20000 0.54000 4131 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3837575 -3.3812999 -3.3802987 -3.3762866 -3.3760708 -2.0033435 -2.0033359 -2.0032007 -2.0031526 -2.0030138 -2.0029768 -2.0023002 -2.0022932 -2.0021520 -2.0020897 -1.4546198 -0.4237467 -0.3728762 -0.3721649 -0.2260662 -0.2045441 0.2170729 0.2329605 0.3190808 0.3286821 0.3437097 0.3546880 0.3987544 0.4144760 0.4359326 0.4563725 0.4598066 0.4688848 0.5503688 0.5726308 0.6135691 0.6209318 0.7769532 0.8494547 0.8748872 0.9093670 0.9602401 1.0130137 1.0241300 1.0903824 1.1204470 1.1572150 1.1684992 1.1975498 1.2004844 1.2102963 1.2233638 1.2610068 1.2834113 1.3098203 1.3416923 1.3839529 1.4701946 1.4867499 1.5013529 1.6228052 1.6477689 1.7252435 1.7556471 1.7849639 1.8016299 1.8627542 1.9011616 1.9651609 1.9870792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.22000 0.54000 4132 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849762 -3.3837783 -3.3812810 -3.3800968 -3.3763066 -3.3760505 -2.0033505 -2.0033459 -2.0031994 -2.0031581 -2.0030204 -2.0029816 -2.0023059 -2.0022913 -2.0021524 -2.0021047 -1.4545054 -0.4202987 -0.3766072 -0.3727487 -0.2264881 -0.2030844 0.2159100 0.2335266 0.3168139 0.3290042 0.3443641 0.3565452 0.3961532 0.4151408 0.4336273 0.4573539 0.4598915 0.4716127 0.5479227 0.5668651 0.6093850 0.6186562 0.7851898 0.8476635 0.8717430 0.9141639 0.9630725 0.9994386 1.0285508 1.1027967 1.1275579 1.1564796 1.1765987 1.1930012 1.2056843 1.2103772 1.2350706 1.2657452 1.2845503 1.3095075 1.3284245 1.3930406 1.4513724 1.4827705 1.4928893 1.6259405 1.6604138 1.7268136 1.7791831 1.7903197 1.8214480 1.8587946 1.9046117 1.9406552 1.9710784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.24000 0.54000 4133 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3837955 -3.3812653 -3.3799317 -3.3763228 -3.3760340 -2.0033608 -2.0033326 -2.0031966 -2.0031633 -2.0030242 -2.0029802 -2.0023228 -2.0023135 -2.0021534 -2.0021091 -1.4544127 -0.4165419 -0.3808589 -0.3729935 -0.2270999 -0.2015773 0.2146458 0.2343440 0.3148048 0.3300198 0.3442609 0.3580501 0.3940078 0.4162817 0.4314031 0.4576849 0.4601977 0.4735024 0.5464962 0.5635956 0.6032177 0.6174400 0.7935619 0.8483370 0.8690181 0.9158803 0.9605605 0.9842589 1.0415721 1.1148712 1.1375074 1.1567120 1.1785168 1.1877548 1.2074823 1.2143306 1.2460366 1.2682631 1.2860301 1.3043334 1.3237626 1.3950645 1.4343929 1.4710297 1.4965290 1.6350009 1.6667042 1.7307670 1.7855412 1.8009510 1.8419655 1.8561490 1.9043937 1.9262117 1.9589540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1113.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.64000 0.26000 0.54000 4134 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852753 -3.3838085 -3.3812536 -3.3798055 -3.3763354 -3.3760210 -2.0033612 -2.0033319 -2.0031926 -2.0031741 -2.0030281 -2.0029855 -2.0023419 -2.0023102 -2.0021705 -2.0021118 -1.4543424 -0.4126373 -0.3851301 -0.3732097 -0.2277138 -0.2002496 0.2135758 0.2350553 0.3132066 0.3316349 0.3434302 0.3591810 0.3923595 0.4178604 0.4292035 0.4574003 0.4607970 0.4745544 0.5455549 0.5632719 0.5960630 0.6166950 0.8016167 0.8506249 0.8671130 0.9140822 0.9558864 0.9715059 1.0597396 1.1220971 1.1503975 1.1578272 1.1733099 1.1833921 1.2086922 1.2195917 1.2513975 1.2692072 1.2825719 1.3060791 1.3265091 1.3873758 1.4174756 1.4693118 1.4987989 1.6495766 1.6669906 1.7394021 1.7777669 1.8011419 1.8536725 1.8649208 1.9026065 1.9270881 1.9557998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.28000 0.54000 4135 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853625 -3.3838176 -3.3812456 -3.3797193 -3.3763437 -3.3760129 -2.0033613 -2.0033409 -2.0031928 -2.0031722 -2.0030333 -2.0029618 -2.0023405 -2.0022955 -2.0021819 -2.0021023 -1.4542953 -0.4089095 -0.3890977 -0.3733720 -0.2281939 -0.1992715 0.2128310 0.2355256 0.3121103 0.3336103 0.3420404 0.3599359 0.3912379 0.4197672 0.4269957 0.4569666 0.4613427 0.4749969 0.5448098 0.5656064 0.5888517 0.6162122 0.8084338 0.8529557 0.8664275 0.9104290 0.9491876 0.9650519 1.0793899 1.1248490 1.1548523 1.1588355 1.1745953 1.1798406 1.2068419 1.2252244 1.2485913 1.2665706 1.2832473 1.3152818 1.3321430 1.3751982 1.4008963 1.4733659 1.4998205 1.6650696 1.6692881 1.7423167 1.7625752 1.8038090 1.8438255 1.8797017 1.9081881 1.9365333 1.9652224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.54000 4136 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854063 -3.3838214 -3.3812412 -3.3796765 -3.3763478 -3.3760087 -2.0033353 -2.0033317 -2.0031825 -2.0031675 -2.0030114 -2.0029508 -2.0023336 -2.0022989 -2.0021793 -2.0020967 -1.4542716 -0.4062098 -0.3919155 -0.3734588 -0.2284546 -0.1987549 0.2124546 0.2357480 0.3115554 0.3353618 0.3406069 0.3603127 0.3906661 0.4217117 0.4249363 0.4566889 0.4616523 0.4751184 0.5443688 0.5689497 0.5831609 0.6159650 0.8125458 0.8540430 0.8667431 0.9076730 0.9437753 0.9632972 1.0958454 1.1231363 1.1475617 1.1617429 1.1752316 1.1879599 1.2007525 1.2300711 1.2431657 1.2644084 1.2858469 1.3244135 1.3372912 1.3654032 1.3891410 1.4769772 1.5000474 1.6638156 1.6912992 1.7236101 1.7622470 1.8104736 1.8318818 1.8818375 1.9199921 1.9407509 1.9857420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1241.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.62000 0.54000 4137 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834758 -3.3833938 -3.3816339 -3.3815522 -3.3763829 -3.3759851 -2.0033350 -2.0032712 -2.0032018 -2.0031617 -2.0030971 -2.0030239 -2.0022926 -2.0022715 -2.0021883 -2.0020895 -1.4565480 -0.4279638 -0.3807584 -0.3515465 -0.2407719 -0.2021397 0.2272573 0.2514024 0.3197725 0.3248271 0.3305401 0.3458690 0.3979492 0.4392331 0.4521839 0.4542064 0.4570077 0.4732693 0.5890581 0.6146749 0.6278654 0.6803698 0.7357488 0.8143879 0.8812939 0.8936512 0.9276595 0.9449041 0.9962580 1.1006600 1.1072412 1.1354888 1.1727572 1.1837161 1.1863762 1.2157477 1.2214804 1.2431032 1.2932166 1.2936993 1.3277933 1.3685375 1.4187504 1.4419721 1.5093053 1.5386425 1.6186121 1.6837416 1.7720257 1.7835653 1.8887250 1.9049053 1.9239601 1.9714939 1.9979035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.54000 4138 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837536 -3.3833989 -3.3816264 -3.3812739 -3.3764145 -3.3759551 -2.0033401 -2.0032851 -2.0032144 -2.0031531 -2.0031116 -2.0030355 -2.0023115 -2.0022673 -2.0021986 -2.0021139 -1.4567572 -0.4250067 -0.3826495 -0.3521496 -0.2426588 -0.2014373 0.2317471 0.2512533 0.3182635 0.3226994 0.3292721 0.3486353 0.3937776 0.4394455 0.4563766 0.4574764 0.4590663 0.4756446 0.5865311 0.6110189 0.6325914 0.6799729 0.7369610 0.8175542 0.8844886 0.8877974 0.9197068 0.9405517 1.0046178 1.0972688 1.1224706 1.1306737 1.1668599 1.1703183 1.1910788 1.2125560 1.2279848 1.2444128 1.2903760 1.2934804 1.3307904 1.3510888 1.4319928 1.4370139 1.4882861 1.5420516 1.6232525 1.6807576 1.7742509 1.7964341 1.8875020 1.9008717 1.9371376 1.9653481 1.9926964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.54000 4139 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840449 -3.3833713 -3.3816511 -3.3809817 -3.3764430 -3.3759270 -2.0033320 -2.0032755 -2.0032106 -2.0031499 -2.0031189 -2.0030401 -2.0023029 -2.0022749 -2.0021954 -2.0021219 -1.4569550 -0.4215228 -0.3845433 -0.3533449 -0.2445476 -0.2006851 0.2362348 0.2513162 0.3168914 0.3203234 0.3282073 0.3516790 0.3897348 0.4394290 0.4580770 0.4610110 0.4635135 0.4778152 0.5842675 0.6055127 0.6367066 0.6775699 0.7388555 0.8232806 0.8768958 0.8903534 0.9112149 0.9455499 1.0150743 1.0916357 1.1181159 1.1455452 1.1527726 1.1609652 1.1952645 1.2087179 1.2353416 1.2476496 1.2875874 1.2924666 1.3242045 1.3439490 1.4304983 1.4492140 1.4680774 1.5483617 1.6316072 1.6800969 1.7631381 1.8155669 1.8722782 1.8987750 1.9528885 1.9614803 1.9911735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.68000 0.54000 4140 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843134 -3.3833450 -3.3816745 -3.3807142 -3.3764694 -3.3759017 -2.0033255 -2.0032605 -2.0032113 -2.0031512 -2.0031262 -2.0030426 -2.0023131 -2.0022673 -2.0021942 -2.0021241 -1.4571379 -0.4175788 -0.3863608 -0.3551418 -0.2464071 -0.1998890 0.2397514 0.2525486 0.3156701 0.3177523 0.3273262 0.3548745 0.3859128 0.4395876 0.4589063 0.4644066 0.4682850 0.4797627 0.5826660 0.5987364 0.6397012 0.6738818 0.7412081 0.8302759 0.8702095 0.8821512 0.9182319 0.9527320 1.0259044 1.0858906 1.1098080 1.1322271 1.1551102 1.1646971 1.1976946 1.2041330 1.2422242 1.2512698 1.2833822 1.2886173 1.3080388 1.3546198 1.4238607 1.4496109 1.4638625 1.5563289 1.6450845 1.6806501 1.7508418 1.8258983 1.8631855 1.8923300 1.9340488 1.9760924 1.9859102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1506.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1132.902 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.70000 0.54000 4141 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845517 -3.3833214 -3.3816967 -3.3804772 -3.3764928 -3.3758790 -2.0033221 -2.0032558 -2.0032117 -2.0031464 -2.0031352 -2.0030541 -2.0023161 -2.0022778 -2.0021997 -2.0021281 -1.4573021 -0.4132646 -0.3880206 -0.3575308 -0.2481821 -0.1990764 0.2414272 0.2557222 0.3139376 0.3158566 0.3265269 0.3580647 0.3823929 0.4401136 0.4593689 0.4675871 0.4722765 0.4815612 0.5820619 0.5912633 0.6414813 0.6694007 0.7437214 0.8379287 0.8584264 0.8793491 0.9325779 0.9602729 1.0337735 1.0796574 1.1011790 1.1177428 1.1497790 1.1781731 1.1956512 1.2022254 1.2478354 1.2541934 1.2691462 1.2859527 1.3010748 1.3694194 1.4165379 1.4337739 1.4758584 1.5652592 1.6633945 1.6816458 1.7381116 1.8238162 1.8614003 1.8856063 1.9085318 1.9555383 1.9905546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.54000 4142 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847552 -3.3833003 -3.3817153 -3.3802729 -3.3765129 -3.3758589 -2.0033069 -2.0032484 -2.0032068 -2.0031403 -2.0031215 -2.0030410 -2.0023107 -2.0022661 -2.0021948 -2.0021243 -1.4574444 -0.4087074 -0.3894313 -0.3604721 -0.2498035 -0.1982897 0.2417645 0.2601459 0.3111617 0.3154134 0.3257208 0.3610636 0.3792805 0.4411313 0.4594395 0.4704515 0.4750449 0.4833373 0.5818608 0.5847063 0.6414454 0.6650127 0.7463902 0.8387118 0.8521393 0.8828621 0.9497042 0.9676391 1.0329337 1.0733197 1.0931820 1.1122119 1.1452407 1.1841395 1.1933923 1.2035275 1.2495377 1.2528593 1.2570910 1.2856535 1.2989901 1.3824667 1.4089272 1.4258363 1.4854955 1.5746927 1.6761150 1.6906224 1.7272466 1.8156576 1.8511862 1.8804114 1.8907549 1.9384751 1.9907470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.54000 4143 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849236 -3.3832834 -3.3817308 -3.3801064 -3.3765302 -3.3758437 -2.0033151 -2.0032477 -2.0032143 -2.0031536 -2.0031317 -2.0030647 -2.0023171 -2.0022760 -2.0022129 -2.0021249 -1.4575621 -0.4041172 -0.3904645 -0.3638817 -0.2512001 -0.1975803 0.2416234 0.2646855 0.3082873 0.3156770 0.3248451 0.3636620 0.3766713 0.4426910 0.4590016 0.4728780 0.4765235 0.4850339 0.5763260 0.5856909 0.6383638 0.6622866 0.7493954 0.8258928 0.8605772 0.8901633 0.9660622 0.9763740 1.0210989 1.0676033 1.0871608 1.1134989 1.1420333 1.1784247 1.1977947 1.2043671 1.2340822 1.2551045 1.2573100 1.2856735 1.2980574 1.3846343 1.3995177 1.4349527 1.4930791 1.5843544 1.6737591 1.7075042 1.7238934 1.8045610 1.8292254 1.8665785 1.8969221 1.9271493 1.9862725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.116 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.54000 4144 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850521 -3.3832704 -3.3817428 -3.3799788 -3.3765428 -3.3758316 -2.0033151 -2.0032441 -2.0032122 -2.0031667 -2.0031474 -2.0030526 -2.0022966 -2.0022710 -2.0022083 -2.0021267 -1.4576525 -0.3999251 -0.3908493 -0.3675903 -0.2523067 -0.1969969 0.2414104 0.2686369 0.3057106 0.3164262 0.3238762 0.3656506 0.3747158 0.4447899 0.4579630 0.4747872 0.4770927 0.4864057 0.5708845 0.5893672 0.6322193 0.6617422 0.7528555 0.8132049 0.8693255 0.9012634 0.9735576 0.9905852 1.0063216 1.0616547 1.0836992 1.1100811 1.1461868 1.1729436 1.2005745 1.2043415 1.2212066 1.2561576 1.2575773 1.2865897 1.2979398 1.3789284 1.3920231 1.4530936 1.4992241 1.5946324 1.6682631 1.7031058 1.7415867 1.7892050 1.8124815 1.8597867 1.9010626 1.9240498 1.9744854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.54000 4145 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851393 -3.3832615 -3.3817508 -3.3798926 -3.3765518 -3.3758233 -2.0033196 -2.0032428 -2.0032083 -2.0031789 -2.0031500 -2.0030523 -2.0022926 -2.0022706 -2.0022233 -2.0021279 -1.4577138 -0.3970450 -0.3900279 -0.3712336 -0.2530728 -0.1965822 0.2412522 0.2715536 0.3037218 0.3174562 0.3228549 0.3668610 0.3735320 0.4472689 0.4563101 0.4761059 0.4771885 0.4872885 0.5670866 0.5941457 0.6248677 0.6622352 0.7564825 0.8029462 0.8755305 0.9159669 0.9716154 0.9860096 1.0164451 1.0559906 1.0818734 1.0978775 1.1577156 1.1705789 1.1981263 1.2040755 1.2124979 1.2558379 1.2580938 1.2868752 1.2987249 1.3723187 1.3876029 1.4694261 1.5043205 1.6054511 1.6616045 1.6931224 1.7568653 1.7741447 1.8071319 1.8596568 1.9000014 1.9267383 1.9577752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.54000 4146 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851839 -3.3832572 -3.3817546 -3.3798495 -3.3765561 -3.3758192 -2.0033173 -2.0032394 -2.0031991 -2.0031775 -2.0031552 -2.0030432 -2.0022966 -2.0022872 -2.0022182 -2.0021311 -1.4577449 -0.3959939 -0.3883941 -0.3738921 -0.2534644 -0.1963667 0.2411731 0.2731123 0.3026186 0.3183611 0.3220131 0.3673409 0.3730591 0.4495932 0.4544336 0.4767807 0.4771469 0.4877001 0.5651538 0.5984655 0.6190124 0.6627143 0.7591646 0.7968214 0.8786515 0.9320525 0.9572184 0.9838893 1.0330763 1.0508308 1.0813174 1.0852223 1.1665626 1.1740932 1.1892669 1.2045389 1.2090693 1.2555637 1.2583585 1.2866067 1.2993592 1.3682898 1.3855556 1.4784652 1.5078132 1.6147847 1.6552302 1.6850036 1.7630657 1.7662616 1.8075753 1.8636157 1.8999787 1.9228592 1.9495163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.18000 0.56000 4147 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846350 -3.3835800 -3.3814722 -3.3804271 -3.3762919 -3.3760662 -2.0033338 -2.0033146 -2.0031931 -2.0031499 -2.0030194 -2.0029949 -2.0023068 -2.0022962 -2.0021520 -2.0020977 -1.4548850 -0.4253338 -0.3733039 -0.3689430 -0.2274151 -0.2051320 0.2178927 0.2365423 0.3190356 0.3281415 0.3421873 0.3528612 0.3996850 0.4164790 0.4391651 0.4557222 0.4603774 0.4671144 0.5557514 0.5796151 0.6168444 0.6267397 0.7694348 0.8542827 0.8748300 0.9074468 0.9501365 1.0095492 1.0209118 1.0821633 1.1110681 1.1651886 1.1663606 1.1878178 1.1995486 1.2103907 1.2197297 1.2589264 1.2840982 1.3083435 1.3490295 1.3799635 1.4665936 1.4723349 1.5055165 1.6178751 1.6470516 1.7267186 1.7540055 1.7895198 1.7958698 1.8605957 1.9027575 1.9777247 1.9915268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.20000 0.56000 4148 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3836026 -3.3814517 -3.3802078 -3.3763137 -3.3760447 -2.0033422 -2.0033310 -2.0031983 -2.0031550 -2.0030300 -2.0029964 -2.0023188 -2.0022904 -2.0021623 -2.0021075 -1.4547830 -0.4219412 -0.3737917 -0.3727323 -0.2278907 -0.2036881 0.2172417 0.2369520 0.3162861 0.3281785 0.3432104 0.3549567 0.3966845 0.4169804 0.4369212 0.4573704 0.4605173 0.4701926 0.5530566 0.5726309 0.6151584 0.6232153 0.7770513 0.8503659 0.8729856 0.9116136 0.9554231 1.0036290 1.0174417 1.0912172 1.1176460 1.1648528 1.1747067 1.1938834 1.1970024 1.2094830 1.2289445 1.2651556 1.2839888 1.3091474 1.3369366 1.3875516 1.4491566 1.4767381 1.4858118 1.6198037 1.6632002 1.7261470 1.7771855 1.7946056 1.8165590 1.8574431 1.9062812 1.9512338 1.9794839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.22000 0.56000 4149 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850486 -3.3836214 -3.3814342 -3.3800235 -3.3763316 -3.3760266 -2.0033556 -2.0033309 -2.0031992 -2.0031590 -2.0030305 -2.0029848 -2.0023176 -2.0023058 -2.0021533 -2.0021113 -1.4546985 -0.4181894 -0.3772647 -0.3737944 -0.2286101 -0.2020968 0.2162436 0.2378248 0.3137660 0.3289108 0.3435066 0.3567374 0.3941421 0.4179573 0.4347557 0.4586861 0.4604341 0.4725324 0.5515008 0.5677432 0.6114566 0.6207532 0.7849845 0.8488729 0.8703484 0.9143405 0.9545232 0.9897798 1.0267108 1.1031732 1.1275065 1.1643226 1.1789649 1.1879027 1.2055655 1.2083148 1.2395028 1.2690577 1.2857779 1.3068170 1.3259747 1.3927228 1.4327728 1.4682961 1.4830941 1.6270745 1.6738534 1.7248991 1.7887997 1.8044526 1.8387992 1.8549663 1.9066548 1.9323712 1.9655609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.24000 0.56000 4150 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851977 -3.3836363 -3.3814205 -3.3798770 -3.3763458 -3.3760116 -2.0033500 -2.0033293 -2.0031925 -2.0031616 -2.0030312 -2.0029890 -2.0023206 -2.0023043 -2.0021553 -2.0021117 -1.4546321 -0.4142110 -0.3815639 -0.3741218 -0.2293698 -0.2006029 0.2152435 0.2387200 0.3116743 0.3302879 0.3430649 0.3581532 0.3921019 0.4194013 0.4326147 0.4590649 0.4608557 0.4739529 0.5505626 0.5656114 0.6056644 0.6196598 0.7930114 0.8491426 0.8679738 0.9144213 0.9510219 0.9745522 1.0438881 1.1120497 1.1415090 1.1642811 1.1750643 1.1834659 1.2081087 1.2137178 1.2479099 1.2703928 1.2857642 1.3032242 1.3238937 1.3879619 1.4183034 1.4618366 1.4868656 1.6395712 1.6756547 1.7315345 1.7864435 1.8025942 1.8561776 1.8633913 1.9071646 1.9252137 1.9579072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.26000 0.56000 4151 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836470 -3.3814107 -3.3797709 -3.3763562 -3.3760017 -2.0033594 -2.0033285 -2.0031939 -2.0031734 -2.0030413 -2.0029869 -2.0023376 -2.0022982 -2.0021831 -2.0021087 -1.4545843 -0.4102391 -0.3857719 -0.3743709 -0.2300148 -0.1994002 0.2144471 0.2393977 0.3101282 0.3321497 0.3419642 0.3591721 0.3906045 0.4212401 0.4304380 0.4587327 0.4616423 0.4746117 0.5497343 0.5663032 0.5991803 0.6191434 0.8005635 0.8495196 0.8669631 0.9122751 0.9469251 0.9627111 1.0638201 1.1172090 1.1544965 1.1618169 1.1716750 1.1794566 1.2072118 1.2208106 1.2493129 1.2695765 1.2817504 1.3097309 1.3265703 1.3759440 1.4027468 1.4648893 1.4894805 1.6567832 1.6729319 1.7393393 1.7699201 1.8016288 1.8495122 1.8837518 1.9122916 1.9327530 1.9598491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.28000 0.56000 4152 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853716 -3.3836533 -3.3814046 -3.3797062 -3.3763624 -3.3759948 -2.0033404 -2.0033245 -2.0031929 -2.0031699 -2.0030325 -2.0029585 -2.0023335 -2.0022955 -2.0021814 -2.0020933 -1.4545556 -0.4068119 -0.3893396 -0.3745299 -0.2304407 -0.1986248 0.2139507 0.2397924 0.3091898 0.3341509 0.3404711 0.3597867 0.3896900 0.4233434 0.4282192 0.4583847 0.4622126 0.4748162 0.5490661 0.5686301 0.5935292 0.6188829 0.8064492 0.8487611 0.8676850 0.9099285 0.9415650 0.9573515 1.0827658 1.1191631 1.1482728 1.1648201 1.1752553 1.1813177 1.2034197 1.2273499 1.2434497 1.2677834 1.2826145 1.3200398 1.3304747 1.3635270 1.3890739 1.4698734 1.4908591 1.6700646 1.6787340 1.7294522 1.7617612 1.8057626 1.8374549 1.8901519 1.9253148 1.9410718 1.9749088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 800.599 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.30000 0.56000 4153 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853940 -3.3836557 -3.3814028 -3.3796855 -3.3763650 -3.3759920 -2.0033438 -2.0033325 -2.0031936 -2.0031688 -2.0030521 -2.0029582 -2.0023505 -2.0023104 -2.0021887 -2.0020942 -1.4545460 -0.4052629 -0.3909358 -0.3745846 -0.2305889 -0.1983576 0.2137824 0.2399185 0.3088746 0.3352795 0.3395205 0.3599881 0.3893754 0.4250306 0.4265102 0.4582455 0.4624118 0.4748430 0.5488115 0.5700451 0.5910357 0.6187977 0.8087882 0.8480701 0.8683665 0.9089961 0.9387760 0.9562329 1.0925547 1.1182324 1.1425452 1.1670335 1.1726178 1.1911405 1.1972463 1.2312758 1.2382825 1.2671364 1.2836289 1.3265684 1.3314834 1.3573901 1.3831335 1.4720146 1.4912480 1.6691804 1.7004571 1.7076010 1.7630296 1.8091541 1.8302787 1.8904357 1.9335415 1.9427611 1.9858290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.56000 4154 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833305 -3.3832462 -3.3817845 -3.3816992 -3.3763505 -3.3760165 -2.0033297 -2.0032773 -2.0032060 -2.0031707 -2.0030878 -2.0030367 -2.0022978 -2.0022716 -2.0021835 -2.0020895 -1.4563490 -0.4303904 -0.3791408 -0.3512549 -0.2393164 -0.2022726 0.2230490 0.2508053 0.3214932 0.3275903 0.3318170 0.3431286 0.4021345 0.4385603 0.4477051 0.4511537 0.4556140 0.4713665 0.5942725 0.6162806 0.6213725 0.6810901 0.7326704 0.8125467 0.8743269 0.9009916 0.9286655 0.9559355 0.9919744 1.0967606 1.1020715 1.1449441 1.1773433 1.1872955 1.1873853 1.2168295 1.2180954 1.2450410 1.2942771 1.2954187 1.3268345 1.3721665 1.4119622 1.4502976 1.5295765 1.5337791 1.6121918 1.6867316 1.7444324 1.7895394 1.8631866 1.9236958 1.9251321 1.9762423 1.9888581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.56000 4155 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836160 -3.3832509 -3.3817764 -3.3814130 -3.3763823 -3.3759857 -2.0033302 -2.0032711 -2.0032147 -2.0031610 -2.0030818 -2.0030269 -2.0022943 -2.0022700 -2.0021848 -2.0020982 -1.4565299 -0.4278109 -0.3808662 -0.3518108 -0.2409232 -0.2015941 0.2271953 0.2505072 0.3198694 0.3253170 0.3307668 0.3458296 0.3978396 0.4384457 0.4525391 0.4543096 0.4569518 0.4737770 0.5910846 0.6125429 0.6269653 0.6803467 0.7336481 0.8154937 0.8800956 0.8918778 0.9236841 0.9477875 0.9996298 1.0926792 1.1194777 1.1394405 1.1725321 1.1781616 1.1965160 1.2156578 1.2213180 1.2420262 1.2915029 1.2950769 1.3299198 1.3684848 1.4151245 1.4398586 1.5058937 1.5371525 1.6159644 1.6835002 1.7725235 1.7820059 1.8878935 1.9087747 1.9242685 1.9713130 1.9888542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.56000 4156 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832226 -3.3818026 -3.3811114 -3.3764130 -3.3759563 -2.0033407 -2.0032852 -2.0032141 -2.0031537 -2.0031110 -2.0030346 -2.0023119 -2.0022668 -2.0021984 -2.0021138 -1.4567034 -0.4246673 -0.3826517 -0.3529520 -0.2425161 -0.2009039 0.2317896 0.2501744 0.3183405 0.3226289 0.3298926 0.3488108 0.3936302 0.4380396 0.4556302 0.4576986 0.4602295 0.4760521 0.5876908 0.6074607 0.6317765 0.6773588 0.7353859 0.8216293 0.8828700 0.8861405 0.9137025 0.9495358 1.0097309 1.0868277 1.1288884 1.1423834 1.1623731 1.1681736 1.2017114 1.2123424 1.2273597 1.2429001 1.2884428 1.2947203 1.3331160 1.3537971 1.4294478 1.4324126 1.4833435 1.5428969 1.6225292 1.6825091 1.7713395 1.7979993 1.8892141 1.9012011 1.9380596 1.9602657 1.9873556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.56000 4157 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841999 -3.3831952 -3.3818284 -3.3808300 -3.3764403 -3.3759296 -2.0033363 -2.0032766 -2.0032146 -2.0031521 -2.0031178 -2.0030428 -2.0023109 -2.0022727 -2.0021918 -2.0021245 -1.4568661 -0.4210141 -0.3844210 -0.3546868 -0.2440924 -0.2001872 0.2361945 0.2504728 0.3169614 0.3195626 0.3291681 0.3519580 0.3896204 0.4378221 0.4566956 0.4611457 0.4650346 0.4781478 0.5845975 0.6013348 0.6352150 0.6732225 0.7377881 0.8290173 0.8775788 0.8831715 0.9120246 0.9558700 1.0209267 1.0814497 1.1221826 1.1432182 1.1602932 1.1628992 1.2024720 1.2096520 1.2345835 1.2466692 1.2854825 1.2928205 1.3220984 1.3546290 1.4244827 1.4456624 1.4630724 1.5501806 1.6340958 1.6828863 1.7596745 1.8165565 1.8780722 1.8975490 1.9419823 1.9621985 1.9897037 1.9933252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 866.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.68000 0.56000 4158 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844538 -3.3831701 -3.3818513 -3.3805776 -3.3764651 -3.3759053 -2.0033254 -2.0032683 -2.0032143 -2.0031468 -2.0031266 -2.0030453 -2.0023163 -2.0022831 -2.0021969 -2.0021261 -1.4570148 -0.4169246 -0.3860971 -0.3570088 -0.2456247 -0.1994498 0.2393282 0.2524304 0.3151742 0.3169040 0.3284646 0.3551294 0.3858951 0.4379696 0.4572074 0.4644431 0.4694582 0.4800649 0.5822654 0.5943529 0.6373959 0.6684932 0.7406035 0.8363546 0.8691914 0.8776297 0.9235020 0.9632811 1.0309821 1.0764472 1.1134354 1.1270669 1.1579464 1.1748896 1.1990291 1.2086751 1.2414168 1.2510334 1.2798818 1.2882137 1.3077571 1.3681761 1.4156600 1.4445839 1.4611950 1.5585968 1.6513108 1.6835783 1.7475640 1.8246563 1.8725078 1.8909484 1.9216920 1.9636125 1.9769292 1.9983102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.56000 4159 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846757 -3.3831475 -3.3818714 -3.3803562 -3.3764867 -3.3758845 -2.0033196 -2.0032563 -2.0032103 -2.0031492 -2.0031161 -2.0030404 -2.0023140 -2.0022731 -2.0021996 -2.0021243 -1.4571464 -0.4124961 -0.3876021 -0.3598877 -0.2470653 -0.1987168 0.2406644 0.2564236 0.3118025 0.3160715 0.3276761 0.3581627 0.3825471 0.4385941 0.4573391 0.4674766 0.4728546 0.4818669 0.5808687 0.5873400 0.6380977 0.6636767 0.7437585 0.8396290 0.8595841 0.8799889 0.9401456 0.9705775 1.0352821 1.0721139 1.1032697 1.1176720 1.1530170 1.1854914 1.1941766 1.2090506 1.2470327 1.2545896 1.2651694 1.2854971 1.3019636 1.3835457 1.4057427 1.4332553 1.4731670 1.5677908 1.6723555 1.6842510 1.7361829 1.8219979 1.8647030 1.8884518 1.8974016 1.9431747 1.9834765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.56000 4160 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848619 -3.3831284 -3.3818885 -3.3801702 -3.3765051 -3.3758662 -2.0033111 -2.0032497 -2.0031987 -2.0031459 -2.0031167 -2.0030345 -2.0023006 -2.0022790 -2.0022024 -2.0021215 -1.4572582 -0.4078681 -0.3888504 -0.3632587 -0.2483540 -0.1980286 0.2409826 0.2614337 0.3080525 0.3160813 0.3267360 0.3608792 0.3796635 0.4397698 0.4570225 0.4701343 0.4749685 0.4835798 0.5782620 0.5834796 0.6363398 0.6599749 0.7474112 0.8303692 0.8632892 0.8859508 0.9588853 0.9775613 1.0284896 1.0698134 1.0936203 1.1169771 1.1479238 1.1843520 1.1968639 1.2092354 1.2466652 1.2515288 1.2577847 1.2851656 1.2999341 1.3915968 1.3947009 1.4352099 1.4834219 1.5777005 1.6782516 1.7000676 1.7272271 1.8130103 1.8448327 1.8711375 1.9013962 1.9297051 1.9856882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.74000 0.56000 4161 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850109 -3.3831137 -3.3819031 -3.3800239 -3.3765205 -3.3758522 -2.0033275 -2.0032496 -2.0032049 -2.0031644 -2.0031452 -2.0030630 -2.0023156 -2.0022822 -2.0022134 -2.0021308 -1.4573478 -0.4032701 -0.3897249 -0.3669973 -0.2494303 -0.1974313 0.2409856 0.2664400 0.3043910 0.3166668 0.3255992 0.3630993 0.3773502 0.4415263 0.4561381 0.4723011 0.4759418 0.4850556 0.5730599 0.5848952 0.6314234 0.6584550 0.7517948 0.8169277 0.8714882 0.8956474 0.9748269 0.9870769 1.0133565 1.0689650 1.0850183 1.1178470 1.1452491 1.1790484 1.2007365 1.2088625 1.2317314 1.2539314 1.2586552 1.2850491 1.2990434 1.3833840 1.3897473 1.4501185 1.4925918 1.5883475 1.6728831 1.7144089 1.7294508 1.7984964 1.8224728 1.8589171 1.9108093 1.9217303 1.9829662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 685.652 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.56000 4162 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851193 -3.3831031 -3.3819127 -3.3799165 -3.3765313 -3.3758421 -2.0033251 -2.0032477 -2.0032020 -2.0031786 -2.0031435 -2.0030518 -2.0022962 -2.0022730 -2.0022227 -2.0021269 -1.4574132 -0.3991600 -0.3900000 -0.3708555 -0.2502395 -0.1969679 0.2409420 0.2707850 0.3011268 0.3177377 0.3242683 0.3646799 0.3757209 0.4438256 0.4546009 0.4739263 0.4762160 0.4861190 0.5687919 0.5883181 0.6245379 0.6585096 0.7569771 0.8042507 0.8781937 0.9093799 0.9797330 0.9916635 1.0100974 1.0678688 1.0781333 1.1087074 1.1530148 1.1762718 1.2011394 1.2079273 1.2207657 1.2553277 1.2591067 1.2852847 1.2997054 1.3737298 1.3859116 1.4660170 1.5018693 1.6000616 1.6658161 1.7071968 1.7486574 1.7810020 1.8102141 1.8539370 1.9097279 1.9270252 1.9709461 1.9985276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1194.140 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.78000 0.56000 4163 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851845 -3.3830960 -3.3819186 -3.3798517 -3.3765377 -3.3758355 -2.0033257 -2.0032422 -2.0031876 -2.0031745 -2.0031459 -2.0030313 -2.0022986 -2.0022836 -2.0022185 -2.0021278 -1.4574531 -0.3964203 -0.3893582 -0.3742569 -0.2507415 -0.1966741 0.2409164 0.2738746 0.2987123 0.3191210 0.3228071 0.3655684 0.3748011 0.4464776 0.4524579 0.4749272 0.4761917 0.4867270 0.5661570 0.5924187 0.6179071 0.6589798 0.7623661 0.7940751 0.8822750 0.9258966 0.9683314 0.9869737 1.0302861 1.0633591 1.0748730 1.0942887 1.1659452 1.1756112 1.1949433 1.2073165 1.2156395 1.2559925 1.2593297 1.2849383 1.3010305 1.3671354 1.3832067 1.4758038 1.5105570 1.6123927 1.6579925 1.6973063 1.7602817 1.7691422 1.8072957 1.8543455 1.9060585 1.9338004 1.9563881 1.9977940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.56000 4164 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852070 -3.3830936 -3.3819205 -3.3798304 -3.3765404 -3.3758334 -2.0033152 -2.0032407 -2.0031826 -2.0031819 -2.0031497 -2.0030286 -2.0022986 -2.0022833 -2.0022148 -2.0021303 -1.4574664 -0.3955884 -0.3886457 -0.3758090 -0.2509117 -0.1965737 0.2409091 0.2750308 0.2977814 0.3201554 0.3217597 0.3658412 0.3745143 0.4485145 0.4505990 0.4752679 0.4761414 0.4869180 0.5652668 0.5946468 0.6147672 0.6591997 0.7652314 0.7895697 0.8836412 0.9385889 0.9551538 0.9871993 1.0465937 1.0538217 1.0750582 1.0866512 1.1730636 1.1779382 1.1871504 1.2073238 1.2142704 1.2561530 1.2592729 1.2847259 1.3018277 1.3647312 1.3822835 1.4788342 1.5143450 1.6192066 1.6531157 1.6924638 1.7635446 1.7650825 1.8077892 1.8558984 1.9048262 1.9341761 1.9517431 1.9995681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.18000 0.58000 4165 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847338 -3.3834226 -3.3816268 -3.3803277 -3.3763203 -3.3760395 -2.0033397 -2.0033275 -2.0031989 -2.0031531 -2.0030309 -2.0029947 -2.0023040 -2.0022897 -2.0021580 -2.0021080 -1.4550491 -0.4235022 -0.3743131 -0.3694153 -0.2291581 -0.2044103 0.2183714 0.2404832 0.3160196 0.3272371 0.3415265 0.3537973 0.3973170 0.4190225 0.4401930 0.4567695 0.4614423 0.4685601 0.5577812 0.5788916 0.6185689 0.6294965 0.7702242 0.8549156 0.8716090 0.9120073 0.9466584 1.0002653 1.0147039 1.0807387 1.1078141 1.1649393 1.1741812 1.1867719 1.1973835 1.2102027 1.2251468 1.2638310 1.2847239 1.3081650 1.3437226 1.3845328 1.4470965 1.4623877 1.4894536 1.6147781 1.6630895 1.7287070 1.7740347 1.7940776 1.8160332 1.8559979 1.9078286 1.9626017 1.9838648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.20000 0.58000 4166 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849402 -3.3834430 -3.3816077 -3.3801253 -3.3763400 -3.3760194 -2.0033389 -2.0033279 -2.0031969 -2.0031553 -2.0030321 -2.0029889 -2.0023059 -2.0022880 -2.0021555 -2.0021084 -1.4549770 -0.4197874 -0.3748860 -0.3733553 -0.2300066 -0.2027549 0.2177561 0.2413559 0.3129623 0.3277153 0.3421487 0.3558829 0.3943887 0.4198247 0.4381221 0.4586601 0.4614321 0.4713643 0.5561319 0.5725324 0.6175918 0.6255353 0.7775812 0.8512871 0.8701622 0.9145508 0.9477426 0.9952703 1.0133570 1.0912176 1.1169795 1.1654041 1.1790455 1.1913411 1.1965360 1.2084388 1.2346966 1.2693869 1.2854293 1.3077420 1.3317027 1.3904844 1.4304769 1.4665171 1.4716488 1.6206019 1.6788066 1.7221781 1.7891260 1.8071575 1.8363284 1.8531938 1.9076738 1.9412826 1.9723122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.22000 0.58000 4167 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851102 -3.3834594 -3.3815918 -3.3799601 -3.3763561 -3.3760032 -2.0033528 -2.0033242 -2.0031980 -2.0031619 -2.0030392 -2.0029835 -2.0023160 -2.0023103 -2.0021551 -2.0021127 -1.4549190 -0.4157823 -0.3779925 -0.3749441 -0.2309348 -0.2011107 0.2169238 0.2424181 0.3103157 0.3288463 0.3420756 0.3576163 0.3919509 0.4211101 0.4360793 0.4601752 0.4612717 0.4732291 0.5552714 0.5685817 0.6146131 0.6227324 0.7852496 0.8494465 0.8679897 0.9158347 0.9447879 0.9799620 1.0280872 1.1008453 1.1305786 1.1646341 1.1762736 1.1888766 1.2040081 1.2084225 1.2433403 1.2720110 1.2872576 1.3033294 1.3243039 1.3895049 1.4173963 1.4566106 1.4744499 1.6309996 1.6846304 1.7241332 1.7922358 1.8063796 1.8559802 1.8604369 1.9070420 1.9295082 1.9610735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.24000 0.58000 4168 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852390 -3.3834725 -3.3815803 -3.3798338 -3.3763683 -3.3759911 -2.0033482 -2.0033274 -2.0032006 -2.0031715 -2.0030462 -2.0029911 -2.0023353 -2.0023109 -2.0021703 -2.0021156 -1.4548753 -0.4116663 -0.3822685 -0.3753334 -0.2317687 -0.1996937 0.2161469 0.2433332 0.3082472 0.3305296 0.3413275 0.3589367 0.3900659 0.4228345 0.4340018 0.4604595 0.4618854 0.4741935 0.5544903 0.5675607 0.6094099 0.6217525 0.7929479 0.8478633 0.8668383 0.9151175 0.9417722 0.9649003 1.0476666 1.1075874 1.1459555 1.1629611 1.1685967 1.1871825 1.2054744 1.2147990 1.2478987 1.2721450 1.2836739 1.3046696 1.3241211 1.3786064 1.4040878 1.4566758 1.4783759 1.6458064 1.6815061 1.7335959 1.7803723 1.8006858 1.8539530 1.8832004 1.9159897 1.9279049 1.9571038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.26000 0.58000 4169 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853257 -3.3834812 -3.3815721 -3.3797475 -3.3763768 -3.3759813 -2.0033367 -2.0033248 -2.0031945 -2.0031707 -2.0030448 -2.0029840 -2.0023321 -2.0022982 -2.0021752 -2.0020983 -1.4548460 -0.4077982 -0.3862632 -0.3755880 -0.2323864 -0.1986622 0.2155775 0.2439509 0.3068441 0.3325495 0.3400240 0.3598192 0.3887802 0.4249110 0.4318362 0.4601481 0.4627394 0.4745323 0.5536176 0.5688372 0.6040132 0.6214552 0.7999194 0.8451130 0.8677949 0.9134029 0.9389190 0.9540365 1.0677567 1.1121473 1.1494035 1.1586236 1.1731907 1.1854584 1.2041897 1.2219123 1.2445981 1.2709776 1.2808868 1.3139710 1.3267521 1.3649498 1.3901138 1.4624194 1.4811567 1.6649834 1.6773527 1.7345943 1.7640900 1.8027358 1.8430185 1.8969265 1.9254261 1.9394733 1.9648803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1024.854 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.70000 0.28000 0.58000 4170 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853701 -3.3834850 -3.3815682 -3.3797048 -3.3763806 -3.3759771 -2.0033308 -2.0033164 -2.0031947 -2.0031680 -2.0030610 -2.0029837 -2.0023342 -2.0023099 -2.0021875 -2.0021003 -1.4548314 -0.4050684 -0.3890583 -0.3757188 -0.2327133 -0.1981210 0.2152807 0.2442491 0.3061380 0.3343905 0.3385741 0.3602564 0.3881224 0.4271672 0.4295779 0.4599330 0.4632029 0.4745845 0.5530541 0.5704663 0.6004112 0.6213584 0.8045001 0.8424171 0.8693983 0.9122854 0.9355579 0.9496522 1.0830997 1.1142568 1.1395431 1.1584133 1.1831620 1.1872232 1.1987977 1.2284637 1.2362559 1.2701892 1.2815642 1.3232827 1.3293323 1.3537688 1.3805766 1.4666757 1.4825151 1.6746910 1.6881215 1.7138450 1.7639567 1.8059280 1.8328570 1.8993784 1.9383153 1.9438449 1.9784016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.58000 4171 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831820 -3.3830945 -3.3819374 -3.3818488 -3.3763167 -3.3760486 -2.0033250 -2.0032775 -2.0032043 -2.0031653 -2.0030829 -2.0030382 -2.0022966 -2.0022738 -2.0021821 -2.0020899 -1.4561816 -0.4324226 -0.3777077 -0.3510092 -0.2381082 -0.2024651 0.2193923 0.2504968 0.3233182 0.3302244 0.3327846 0.3404748 0.4064184 0.4381014 0.4431943 0.4483146 0.4545558 0.4694955 0.5999154 0.6148439 0.6175493 0.6815959 0.7301520 0.8114378 0.8688636 0.9070360 0.9300544 0.9672670 0.9886430 1.0939489 1.0973258 1.1512280 1.1793628 1.1820691 1.1899986 1.2141069 1.2200676 1.2525918 1.2958809 1.2970170 1.3256529 1.3598822 1.4155964 1.4685225 1.5311440 1.5506502 1.6079441 1.6898097 1.7138387 1.7940963 1.8351813 1.9258031 1.9442997 1.9783734 1.9794863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.58000 4172 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834737 -3.3830999 -3.3819294 -3.3815572 -3.3763500 -3.3760169 -2.0033300 -2.0032768 -2.0032148 -2.0031603 -2.0030720 -2.0030279 -2.0022957 -2.0022712 -2.0021818 -2.0020984 -1.4563310 -0.4302457 -0.3792219 -0.3515142 -0.2395046 -0.2017306 0.2229772 0.2500111 0.3215968 0.3280485 0.3320341 0.3430741 0.4020022 0.4375194 0.4484727 0.4512954 0.4553896 0.4718406 0.5963767 0.6124565 0.6222675 0.6807237 0.7306689 0.8140444 0.8734839 0.8980076 0.9274669 0.9571435 0.9954317 1.0886399 1.1145626 1.1481946 1.1766039 1.1819598 1.1955497 1.2170680 1.2185263 1.2446883 1.2925534 1.2967493 1.3283056 1.3719856 1.4093760 1.4493254 1.5220048 1.5372773 1.6099281 1.6863979 1.7445063 1.7884247 1.8629731 1.9215510 1.9295084 1.9765232 1.9827992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.58000 4173 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837857 -3.3830705 -3.3819563 -3.3812456 -3.3763810 -3.3759862 -2.0033280 -2.0032694 -2.0032035 -2.0031523 -2.0030810 -2.0030252 -2.0023077 -2.0022669 -2.0021876 -2.0020989 -1.4564764 -0.4274737 -0.3808495 -0.3525975 -0.2408504 -0.2010367 0.2272984 0.2493601 0.3199193 0.3253168 0.3314372 0.3459687 0.3976346 0.4366959 0.4528812 0.4545529 0.4574518 0.4741490 0.5918929 0.6082738 0.6273923 0.6772422 0.7319745 0.8204808 0.8788863 0.8886722 0.9207956 0.9545744 1.0049980 1.0824147 1.1320031 1.1448483 1.1701133 1.1739036 1.2050936 1.2153689 1.2214116 1.2399851 1.2891748 1.2966001 1.3329236 1.3696990 1.4141070 1.4365962 1.4999656 1.5401621 1.6145683 1.6852398 1.7711678 1.7820426 1.8844977 1.9115486 1.9271066 1.9646849 1.9833695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.58000 4174 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840790 -3.3830420 -3.3819837 -3.3809528 -3.3764097 -3.3759580 -2.0033348 -2.0032643 -2.0032046 -2.0031495 -2.0030996 -2.0030355 -2.0023077 -2.0022766 -2.0021891 -2.0021089 -1.4566148 -0.4241528 -0.3825187 -0.3542661 -0.2421652 -0.2003556 0.2319628 0.2490041 0.3183740 0.3220457 0.3309515 0.3490438 0.3934435 0.4361057 0.4545346 0.4579597 0.4618502 0.4763382 0.5872386 0.6032722 0.6310724 0.6726347 0.7340617 0.8283356 0.8792179 0.8857511 0.9125442 0.9592141 1.0161206 1.0767805 1.1336208 1.1512722 1.1581619 1.1695378 1.2062995 1.2148048 1.2268689 1.2414183 1.2860655 1.2956761 1.3337933 1.3599334 1.4262919 1.4298317 1.4786809 1.5459306 1.6238456 1.6854921 1.7673200 1.8002909 1.8884604 1.9019527 1.9386718 1.9522922 1.9834861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 986.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.66000 0.58000 4175 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843480 -3.3830154 -3.3820084 -3.3806850 -3.3764361 -3.3759326 -2.0033278 -2.0032745 -2.0032012 -2.0031428 -2.0031077 -2.0030349 -2.0023077 -2.0022708 -2.0021908 -2.0021175 -1.4567435 -0.4203432 -0.3841546 -0.3565154 -0.2434492 -0.1996727 0.2361677 0.2497396 0.3167545 0.3186825 0.3304232 0.3521754 0.3895237 0.4358794 0.4550997 0.4613161 0.4665624 0.4783731 0.5831378 0.5971498 0.6334561 0.6676767 0.7367845 0.8357343 0.8763527 0.8801707 0.9164995 0.9662387 1.0272447 1.0719012 1.1262787 1.1371748 1.1643310 1.1717372 1.2021188 1.2143103 1.2344814 1.2460847 1.2827818 1.2931520 1.3200411 1.3674944 1.4156848 1.4453757 1.4609313 1.5531582 1.6387933 1.6861966 1.7562655 1.8174712 1.8835664 1.8958089 1.9300594 1.9597820 1.9740165 1.9895593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.58000 4176 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845868 -3.3829919 -3.3820302 -3.3804479 -3.3764595 -3.3759102 -2.0033211 -2.0032691 -2.0032018 -2.0031489 -2.0031086 -2.0030398 -2.0023116 -2.0022783 -2.0021984 -2.0021240 -1.4568598 -0.4161251 -0.3856823 -0.3593222 -0.2446802 -0.1989928 0.2387872 0.2525923 0.3134575 0.3170611 0.3297437 0.3552149 0.3859490 0.4361103 0.4552390 0.4644761 0.4705003 0.4802665 0.5800396 0.5903826 0.6345474 0.6626719 0.7400555 0.8400807 0.8693768 0.8786563 0.9308923 0.9735047 1.0351462 1.0677556 1.1160485 1.1253698 1.1605572 1.1835613 1.1967297 1.2131345 1.2414825 1.2507881 1.2761747 1.2878664 1.3077306 1.3828454 1.4042309 1.4439593 1.4625980 1.5614755 1.6591113 1.6863452 1.7452715 1.8233849 1.8759056 1.8930838 1.9095545 1.9453358 1.9728295 1.9978617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.58000 4177 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847910 -3.3829713 -3.3820492 -3.3802442 -3.3764796 -3.3758902 -2.0033208 -2.0032638 -2.0032013 -2.0031427 -2.0031058 -2.0030264 -2.0023084 -2.0022732 -2.0021984 -2.0021219 -1.4569610 -0.4116052 -0.3870280 -0.3626353 -0.2458173 -0.1983388 0.2397809 0.2574161 0.3091571 0.3167215 0.3288475 0.3580085 0.3828126 0.4368762 0.4549838 0.4673140 0.4732626 0.4820365 0.5778279 0.5842707 0.6336700 0.6583660 0.7439879 0.8351766 0.8684847 0.8831123 0.9494045 0.9802648 1.0341646 1.0653480 1.1060484 1.1209583 1.1554340 1.1887926 1.1950509 1.2121389 1.2470602 1.2520914 1.2641364 1.2850814 1.3028879 1.3907404 1.3971698 1.4395661 1.4743933 1.5709766 1.6800635 1.6876057 1.7359805 1.8193901 1.8589204 1.8792221 1.9045776 1.9323659 1.9767642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.58000 4178 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849593 -3.3829549 -3.3820651 -3.3800778 -3.3764966 -3.3758742 -2.0033185 -2.0032604 -2.0032006 -2.0031621 -2.0031223 -2.0030359 -2.0023137 -2.0022710 -2.0022088 -2.0021153 -1.4570450 -0.4069394 -0.3881130 -0.3663595 -0.2468099 -0.1977472 0.2400521 0.2630435 0.3046614 0.3170301 0.3276897 0.3603940 0.3801996 0.4382261 0.4542228 0.4697252 0.4747863 0.4836216 0.5746095 0.5816834 0.6298780 0.6559165 0.7488213 0.8229073 0.8750195 0.8911815 0.9689717 0.9870078 1.0222154 1.0653402 1.0976205 1.1223584 1.1491945 1.1843447 1.2001499 1.2113134 1.2413254 1.2508660 1.2611044 1.2847381 1.3008875 1.3795778 1.3976762 1.4496021 1.4854818 1.5816529 1.6777611 1.7104777 1.7289580 1.8082259 1.8351419 1.8602380 1.9156969 1.9237426 1.9801733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.74000 0.58000 4179 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850890 -3.3829425 -3.3820774 -3.3799509 -3.3765097 -3.3758623 -2.0033374 -2.0032532 -2.0032065 -2.0031784 -2.0031380 -2.0030513 -2.0023045 -2.0022858 -2.0022224 -2.0021281 -1.4571097 -0.4023896 -0.3888325 -0.3703186 -0.2476067 -0.1972581 0.2401248 0.2686237 0.3002168 0.3179067 0.3262691 0.3622350 0.3782043 0.4401655 0.4528474 0.4716177 0.4753778 0.4848635 0.5704276 0.5830794 0.6236139 0.6553313 0.7547951 0.8092838 0.8817871 0.9035069 0.9823921 0.9968373 1.0073606 1.0664329 1.0891112 1.1189918 1.1495829 1.1814358 1.2019777 1.2101169 1.2288501 1.2529359 1.2621000 1.2845405 1.3005986 1.3691156 1.3927286 1.4649917 1.4972060 1.5937365 1.6706245 1.7199063 1.7366179 1.7905326 1.8158210 1.8505937 1.9165366 1.9277424 1.9799248 1.9909202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.58000 4180 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851757 -3.3829337 -3.3820851 -3.3798642 -3.3765180 -3.3758538 -2.0033274 -2.0032479 -2.0031976 -2.0031740 -2.0031357 -2.0030359 -2.0022999 -2.0022807 -2.0022177 -2.0021248 -1.4571537 -0.3984793 -0.3890152 -0.3741427 -0.2481637 -0.1969077 0.2401611 0.2735396 0.2961566 0.3192673 0.3246156 0.3634493 0.3768962 0.4426244 0.4508228 0.4729333 0.4754745 0.4856757 0.5672791 0.5862719 0.6167064 0.6555859 0.7619756 0.7964181 0.8865056 0.9193497 0.9804395 0.9890072 1.0230552 1.0680580 1.0798609 1.1055279 1.1606107 1.1806294 1.1993710 1.2080263 1.2217962 1.2540105 1.2631790 1.2841334 1.3019616 1.3609675 1.3882398 1.4756599 1.5098764 1.6074555 1.6624079 1.7107155 1.7539991 1.7748336 1.8068831 1.8472102 1.9114642 1.9379618 1.9666663 1.9914705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.58000 4181 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852197 -3.3829288 -3.3820890 -3.3798218 -3.3765223 -3.3758496 -2.0033348 -2.0032454 -2.0031860 -2.0031766 -2.0031428 -2.0030239 -2.0023026 -2.0022958 -2.0022197 -2.0021279 -1.4571760 -0.3961587 -0.3886234 -0.3769070 -0.2484504 -0.1967251 0.2401818 0.2768289 0.2933153 0.3209603 0.3228030 0.3640336 0.3762575 0.4454161 0.4482611 0.4736011 0.4754169 0.4860618 0.5656596 0.5893660 0.6115951 0.6558826 0.7694814 0.7859262 0.8889155 0.9361434 0.9626253 0.9896987 1.0455633 1.0661968 1.0695761 1.0943054 1.1736817 1.1800685 1.1906132 1.2072553 1.2194230 1.2543579 1.2638598 1.2835419 1.3035291 1.3563209 1.3857928 1.4802916 1.5187019 1.6200934 1.6539357 1.7017836 1.7609821 1.7680120 1.8054954 1.8472665 1.9084486 1.9448514 1.9541547 1.9968662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.18000 0.60000 4182 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848232 -3.3832613 -3.3817850 -3.3802368 -3.3763476 -3.3760133 -2.0033366 -2.0033258 -2.0032002 -2.0031558 -2.0030380 -2.0029943 -2.0023072 -2.0022872 -2.0021581 -2.0021098 -1.4552440 -0.4213109 -0.3754781 -0.3699713 -0.2312759 -0.2035325 0.2191732 0.2449076 0.3124300 0.3264502 0.3403032 0.3553340 0.3947461 0.4218558 0.4414329 0.4582076 0.4625615 0.4699775 0.5601634 0.5779831 0.6209704 0.6323646 0.7715179 0.8555178 0.8682326 0.9165019 0.9405229 0.9949231 1.0072940 1.0796469 1.1064549 1.1593796 1.1785022 1.1851538 1.1995105 1.2095396 1.2308193 1.2687627 1.2856637 1.3073278 1.3374127 1.3884100 1.4292071 1.4559005 1.4727658 1.6155244 1.6798664 1.7236604 1.7857855 1.8070422 1.8366035 1.8521030 1.9086300 1.9494092 1.9772901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.20000 0.60000 4183 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850112 -3.3832793 -3.3817674 -3.3800522 -3.3763655 -3.3759950 -2.0033346 -2.0033217 -2.0031973 -2.0031570 -2.0030380 -2.0029881 -2.0023071 -2.0022823 -2.0021553 -2.0021099 -1.4551986 -0.4173177 -0.3761106 -0.3740340 -0.2323980 -0.2017538 0.2186118 0.2461037 0.3092150 0.3273377 0.3405439 0.3574140 0.3919334 0.4229633 0.4395234 0.4602135 0.4625005 0.4723613 0.5594495 0.5723426 0.6208054 0.6278448 0.7786701 0.8515590 0.8670473 0.9180327 0.9385777 0.9862772 1.0131535 1.0891785 1.1192304 1.1598677 1.1761815 1.1929413 1.1983460 1.2085617 1.2395084 1.2730858 1.2871510 1.3043910 1.3272402 1.3913798 1.4153132 1.4540134 1.4634790 1.6242111 1.6925745 1.7184274 1.7935125 1.8122807 1.8513021 1.8599405 1.9058352 1.9353185 1.9656086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.22000 0.60000 4184 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851617 -3.3832943 -3.3817533 -3.3799060 -3.3763798 -3.3759799 -2.0033419 -2.0033218 -2.0031982 -2.0031653 -2.0030515 -2.0029946 -2.0023171 -2.0023045 -2.0021525 -2.0021086 -1.4551634 -0.4131261 -0.3787609 -0.3761640 -0.2334473 -0.2001336 0.2179271 0.2472713 0.3065676 0.3288040 0.3401536 0.3590770 0.3896558 0.4245485 0.4375906 0.4617817 0.4623518 0.4737295 0.5589069 0.5695168 0.6188657 0.6244648 0.7861372 0.8479397 0.8661429 0.9187170 0.9353374 0.9700048 1.0314895 1.0968970 1.1350273 1.1588097 1.1688954 1.1949635 1.2003757 1.2111650 1.2456946 1.2744124 1.2864066 1.3010640 1.3240197 1.3834042 1.4042571 1.4492638 1.4680102 1.6367410 1.6905641 1.7270893 1.7913114 1.8005226 1.8562016 1.8787778 1.9147462 1.9286063 1.9564099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.24000 0.60000 4185 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852694 -3.3833048 -3.3817433 -3.3797995 -3.3763896 -3.3759697 -2.0033436 -2.0033162 -2.0031971 -2.0031655 -2.0030547 -2.0029909 -2.0023305 -2.0022988 -2.0021607 -2.0021070 -1.4551383 -0.4089925 -0.3829013 -0.3766014 -0.2342853 -0.1988515 0.2173348 0.2481639 0.3046238 0.3307103 0.3391650 0.3602698 0.3879815 0.4265191 0.4355646 0.4618927 0.4632076 0.4742796 0.5578970 0.5696581 0.6143444 0.6236873 0.7935399 0.8432588 0.8672246 0.9179278 0.9335777 0.9554378 1.0518384 1.1029739 1.1454155 1.1556667 1.1655142 1.1945921 1.2015958 1.2166433 1.2455365 1.2738813 1.2807910 1.3072011 1.3256165 1.3694790 1.3912409 1.4544321 1.4718131 1.6530287 1.6845621 1.7352150 1.7710340 1.8013876 1.8480235 1.8975989 1.9238614 1.9378007 1.9557872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.26000 0.60000 4186 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853348 -3.3833110 -3.3817372 -3.3797354 -3.3763958 -3.3759629 -2.0033240 -2.0033089 -2.0031923 -2.0031623 -2.0030677 -2.0029867 -2.0023312 -2.0023084 -2.0021712 -2.0021018 -1.4551232 -0.4054936 -0.3864420 -0.3768365 -0.2348217 -0.1980329 0.2169476 0.2486955 0.3034440 0.3327812 0.3377200 0.3609781 0.3869538 0.4287515 0.4334012 0.4616805 0.4639720 0.4743739 0.5569361 0.5711348 0.6102197 0.6236257 0.7997879 0.8382629 0.8695500 0.9168580 0.9324633 0.9455348 1.0699689 1.1078735 1.1393829 1.1499492 1.1785938 1.1936720 1.1995926 1.2223929 1.2380624 1.2731261 1.2796681 1.3151473 1.3299448 1.3555544 1.3799792 1.4606236 1.4742473 1.6729003 1.6805334 1.7236505 1.7650773 1.8031941 1.8370861 1.9073559 1.9296887 1.9488094 1.9683454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 786.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.28000 0.60000 4187 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853570 -3.3833134 -3.3817354 -3.3797136 -3.3763985 -3.3759608 -2.0033169 -2.0033165 -2.0031958 -2.0031683 -2.0030735 -2.0030073 -2.0023272 -2.0023028 -2.0021855 -2.0021093 -1.4551182 -0.4039502 -0.3880013 -0.3769148 -0.2350061 -0.1977521 0.2168141 0.2488684 0.3030497 0.3341132 0.3366076 0.3612108 0.3866104 0.4308995 0.4312937 0.4615932 0.4642307 0.4743599 0.5565704 0.5719375 0.6085576 0.6236316 0.8024907 0.8358856 0.8707696 0.9165210 0.9315034 0.9423734 1.0782255 1.1105795 1.1324862 1.1486732 1.1901802 1.1917781 1.1947738 1.2277275 1.2307952 1.2728151 1.2799693 1.3186934 1.3348896 1.3469091 1.3753935 1.4630774 1.4750632 1.6789127 1.6904121 1.7056033 1.7669243 1.8043768 1.8319218 1.9085406 1.9346438 1.9530766 1.9746505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 655.067 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.56000 0.60000 4188 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830298 -3.3829401 -3.3820924 -3.3820005 -3.3762832 -3.3760806 -2.0033285 -2.0032775 -2.0031937 -2.0031506 -2.0030532 -2.0030392 -2.0022895 -2.0022789 -2.0021771 -2.0020891 -1.4560485 -0.4340401 -0.3765011 -0.3508132 -0.2370300 -0.2028447 0.2164476 0.2505408 0.3251983 0.3324867 0.3333634 0.3379630 0.4107792 0.4378935 0.4386614 0.4457879 0.4538619 0.4677457 0.6039403 0.6102323 0.6186237 0.6815728 0.7284364 0.8110900 0.8651434 0.9117896 0.9317728 0.9774689 0.9866632 1.0926224 1.0930827 1.1510903 1.1718128 1.1840154 1.1908858 1.2130913 1.2219647 1.2610107 1.2983241 1.2984779 1.3240413 1.3456251 1.4190653 1.4943396 1.5308484 1.5703547 1.6077102 1.6820828 1.6926816 1.7914702 1.8131878 1.9280006 1.9585731 1.9703271 1.9806510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.60000 4189 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833271 -3.3829460 -3.3820841 -3.3817049 -3.3763167 -3.3760482 -2.0033262 -2.0032692 -2.0032046 -2.0031565 -2.0030645 -2.0030285 -2.0022921 -2.0022726 -2.0021798 -2.0020983 -1.4561637 -0.4322862 -0.3777629 -0.3512646 -0.2382900 -0.2019740 0.2193226 0.2498219 0.3234244 0.3306069 0.3330005 0.3404114 0.4062531 0.4365459 0.4445615 0.4485023 0.4542368 0.4699442 0.6021513 0.6091349 0.6203926 0.6808077 0.7283331 0.8133057 0.8683453 0.9028867 0.9308619 0.9676098 0.9921435 1.0857366 1.1097739 1.1529228 1.1781329 1.1819476 1.1922324 1.2151947 1.2203640 1.2523284 1.2938789 1.2985954 1.3255375 1.3614877 1.4134234 1.4685413 1.5269752 1.5515117 1.6060331 1.6891823 1.7139872 1.7936780 1.8345512 1.9233566 1.9464421 1.9746665 1.9811839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.60000 4190 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836480 -3.3829166 -3.3821125 -3.3813844 -3.3763485 -3.3760173 -2.0033265 -2.0032727 -2.0032066 -2.0031491 -2.0030713 -2.0030307 -2.0022919 -2.0022682 -2.0021808 -2.0020988 -1.4562777 -0.4299122 -0.3791868 -0.3522875 -0.2394554 -0.2011971 0.2231198 0.2488589 0.3216145 0.3280588 0.3327680 0.3431864 0.4017254 0.4353228 0.4498229 0.4516351 0.4553399 0.4721867 0.5964228 0.6075187 0.6243682 0.6769847 0.7290400 0.8199798 0.8728751 0.8923057 0.9289521 0.9610234 1.0009931 1.0789195 1.1277762 1.1516033 1.1755241 1.1769269 1.2019086 1.2172672 1.2194567 1.2416978 1.2899313 1.2982184 1.3297794 1.3763009 1.4076812 1.4480068 1.5140801 1.5432208 1.6080992 1.6879394 1.7449088 1.7867737 1.8608497 1.9197455 1.9333322 1.9678366 1.9803308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.60000 4191 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839525 -3.3828872 -3.3821404 -3.3810808 -3.3763783 -3.3759879 -2.0033271 -2.0032661 -2.0032051 -2.0031473 -2.0030797 -2.0030272 -2.0023003 -2.0022645 -2.0021832 -2.0020995 -1.4563882 -0.4269562 -0.3807067 -0.3538870 -0.2405556 -0.2004858 0.2276038 0.2479969 0.3198987 0.3248551 0.3325941 0.3461631 0.3973566 0.4344009 0.4524533 0.4549251 0.4588230 0.4743966 0.5900528 0.6045729 0.6276976 0.6719296 0.7305751 0.8284139 0.8768029 0.8862004 0.9209544 0.9627745 1.0117607 1.0728659 1.1402937 1.1517513 1.1646741 1.1739523 1.2087645 1.2178046 1.2211807 1.2372461 1.2863959 1.2976557 1.3355298 1.3722629 1.4171769 1.4326378 1.4944965 1.5448987 1.6147249 1.6882249 1.7678895 1.7839119 1.8789323 1.9124348 1.9329419 1.9531901 1.9797272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 860.877 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.64000 0.60000 4192 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842347 -3.3828596 -3.3821666 -3.3808001 -3.3764055 -3.3759613 -2.0033273 -2.0032609 -2.0032025 -2.0031451 -2.0030967 -2.0030283 -2.0023026 -2.0022732 -2.0021935 -2.0021086 -1.4564928 -0.4234698 -0.3822507 -0.3560594 -0.2416124 -0.1998128 0.2322739 0.2477734 0.3182697 0.3212397 0.3323153 0.3492308 0.3932417 0.4338389 0.4531164 0.4582739 0.4636277 0.4765103 0.5842394 0.5997586 0.6299812 0.6667364 0.7328981 0.8361114 0.8757302 0.8866779 0.9155008 0.9689945 1.0231648 1.0677790 1.1375561 1.1470038 1.1645779 1.1730739 1.2048627 1.2180579 1.2277623 1.2406212 1.2830552 1.2963751 1.3322913 1.3690813 1.4192824 1.4344634 1.4756805 1.5498925 1.6269754 1.6889417 1.7632711 1.8029151 1.8854548 1.9020856 1.9345142 1.9489723 1.9743113 1.9947590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.60000 4193 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844894 -3.3828347 -3.3821901 -3.3805479 -3.3764305 -3.3759372 -2.0033215 -2.0032687 -2.0032024 -2.0031468 -2.0031079 -2.0030309 -2.0023110 -2.0022846 -2.0022006 -2.0021191 -1.4565893 -0.4195195 -0.3837456 -0.3587866 -0.2426290 -0.1991631 0.2361113 0.2491542 0.3156894 0.3184808 0.3318167 0.3522537 0.3894591 0.4337038 0.4532255 0.4615024 0.4680052 0.4784960 0.5795245 0.5934685 0.6311868 0.6616706 0.7359726 0.8409120 0.8752460 0.8825597 0.9234352 0.9761008 1.0331309 1.0636843 1.1276700 1.1350376 1.1662115 1.1809536 1.1991962 1.2151860 1.2362390 1.2460206 1.2793921 1.2930872 1.3177349 1.3812003 1.4060442 1.4491592 1.4616093 1.5565653 1.6450877 1.6892344 1.7534597 1.8178489 1.8851612 1.8942618 1.9200110 1.9448238 1.9665671 1.9898225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.60000 4194 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847119 -3.3828128 -3.3822109 -3.3803269 -3.3764523 -3.3759159 -2.0033334 -2.0032658 -2.0032038 -2.0031480 -2.0031012 -2.0030346 -2.0023145 -2.0022789 -2.0021970 -2.0021218 -1.4566754 -0.4151930 -0.3851198 -0.3620268 -0.2435884 -0.1985398 0.2381189 0.2529964 0.3113330 0.3176068 0.3310387 0.3550925 0.3860906 0.4340670 0.4529679 0.4644774 0.4713792 0.4803495 0.5762126 0.5867577 0.6307999 0.6570886 0.7398782 0.8393023 0.8756014 0.8822254 0.9400270 0.9827268 1.0373493 1.0608325 1.1169090 1.1282762 1.1625299 1.1903556 1.1939895 1.2129688 1.2432232 1.2495102 1.2733257 1.2874872 1.3075032 1.3901761 1.3992699 1.4477891 1.4672824 1.5649776 1.6677373 1.6880418 1.7444378 1.8216067 1.8700381 1.8903122 1.9081435 1.9296090 1.9677313 1.9978833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.60000 4195 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848983 -3.3827943 -3.3822287 -3.3801416 -3.3764711 -3.3758976 -2.0033222 -2.0032618 -2.0032001 -2.0031664 -2.0031125 -2.0030323 -2.0023148 -2.0022886 -2.0022195 -2.0021215 -1.4567489 -0.4106095 -0.3863043 -0.3657065 -0.2444569 -0.1979633 0.2387936 0.2585917 0.3064091 0.3175724 0.3299449 0.3576015 0.3832085 0.4349905 0.4522794 0.4670818 0.4735275 0.4820430 0.5741038 0.5810771 0.6278581 0.6539396 0.7448032 0.8298796 0.8799520 0.8882116 0.9598180 0.9886969 1.0305123 1.0605353 1.1102380 1.1258412 1.1560828 1.1884242 1.1981758 1.2113938 1.2462306 1.2483337 1.2663536 1.2844627 1.3034732 1.3779939 1.4053453 1.4515179 1.4791610 1.5750629 1.6818014 1.6953294 1.7376059 1.8158417 1.8486922 1.8650747 1.9161147 1.9264831 1.9692079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.60000 4196 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3827801 -3.3822426 -3.3799947 -3.3764860 -3.3758836 -2.0033366 -2.0032596 -2.0031997 -2.0031757 -2.0031256 -2.0030296 -2.0023040 -2.0022905 -2.0022185 -2.0021252 -1.4568081 -0.4059488 -0.3872267 -0.3696938 -0.2451921 -0.1974645 0.2389955 0.2648151 0.3012531 0.3181595 0.3285383 0.3596472 0.3808998 0.4365025 0.4510490 0.4692247 0.4745763 0.4834551 0.5715743 0.5788307 0.6222264 0.6526590 0.7509755 0.8168974 0.8862259 0.8987696 0.9784964 0.9961353 1.0151673 1.0620427 1.1036504 1.1265744 1.1498935 1.1857482 1.2011015 1.2103897 1.2356434 1.2514255 1.2654979 1.2845186 1.3019897 1.3658292 1.4018064 1.4658474 1.4916182 1.5870456 1.6756925 1.7204381 1.7320659 1.8014720 1.8251044 1.8493006 1.9166205 1.9330395 1.9743385 1.9920413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1109.375 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.74000 0.60000 4197 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851562 -3.3827693 -3.3822529 -3.3798875 -3.3764965 -3.3758734 -2.0033322 -2.0032596 -2.0031979 -2.0031771 -2.0031310 -2.0030292 -2.0023012 -2.0022850 -2.0022207 -2.0021245 -1.4568516 -0.4015302 -0.3877953 -0.3737396 -0.2457523 -0.1970775 0.2390806 0.2710294 0.2960151 0.3192964 0.3268588 0.3611345 0.3792387 0.4385746 0.4492214 0.4708198 0.4749114 0.4844748 0.5683855 0.5803970 0.6152668 0.6525330 0.7585778 0.8033168 0.8912524 0.9134157 0.9875711 0.9941486 1.0151646 1.0640286 1.0953312 1.1172180 1.1554894 1.1850468 1.2011284 1.2074662 1.2273327 1.2530308 1.2668918 1.2842921 1.3027329 1.3556464 1.3961532 1.4777284 1.5065172 1.6011575 1.6675161 1.7238715 1.7435025 1.7831725 1.8094619 1.8422694 1.9136397 1.9405529 1.9772444 1.9829896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.76000 0.60000 4198 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852216 -3.3827628 -3.3822589 -3.3798232 -3.3765026 -3.3758670 -2.0033355 -2.0032461 -2.0031933 -2.0031739 -2.0031340 -2.0030292 -2.0023067 -2.0022952 -2.0022172 -2.0021268 -1.4568781 -0.3980210 -0.3878998 -0.3772697 -0.2461032 -0.1968315 0.2391322 0.2767377 0.2909594 0.3208435 0.3250088 0.3620162 0.3782494 0.4410679 0.4468816 0.4718024 0.4749197 0.4850712 0.5661644 0.5834163 0.6089404 0.6527387 0.7676906 0.7902956 0.8944558 0.9302793 0.9743633 0.9906091 1.0379119 1.0657619 1.0824635 1.1049846 1.1681399 1.1849274 1.1954429 1.2045051 1.2240479 1.2535132 1.2684525 1.2832946 1.3047695 1.3484802 1.3920784 1.4836243 1.5198061 1.6166890 1.6582023 1.7131167 1.7567231 1.7725269 1.8028584 1.8396760 1.9109235 1.9460563 1.9622940 1.9940296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 810.316 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.60000 4199 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852441 -3.3827602 -3.3822613 -3.3798019 -3.3765053 -3.3758647 -2.0033261 -2.0032468 -2.0031854 -2.0031817 -2.0031365 -2.0030290 -2.0023136 -2.0022901 -2.0022144 -2.0021315 -1.4568870 -0.3966014 -0.3877525 -0.3788798 -0.2462228 -0.1967472 0.2391515 0.2800138 0.2879086 0.3221347 0.3236209 0.3623053 0.3779196 0.4431322 0.4448670 0.4721376 0.4748780 0.4852624 0.5653925 0.5851468 0.6060804 0.6528463 0.7777166 0.7789203 0.8955650 0.9427473 0.9609085 0.9912606 1.0607431 1.0616606 1.0676031 1.1008147 1.1794100 1.1818546 1.1887901 1.2041036 1.2234005 1.2536071 1.2690796 1.2826292 1.3058026 1.3457113 1.3906254 1.4853926 1.5250744 1.6265523 1.6513620 1.7072964 1.7599509 1.7701718 1.8022127 1.8390989 1.9098096 1.9500609 1.9537538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.18000 0.62000 4200 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849032 -3.3830958 -3.3819457 -3.3801550 -3.3763740 -3.3759868 -2.0033313 -2.0033105 -2.0031973 -2.0031556 -2.0030458 -2.0030006 -2.0023182 -2.0022782 -2.0021565 -2.0021037 -1.4554666 -0.4187887 -0.3767667 -0.3705967 -0.2337493 -0.2025084 0.2202894 0.2497262 0.3084190 0.3258087 0.3386217 0.3573416 0.3920386 0.4249502 0.4428767 0.4599618 0.4637285 0.4713012 0.5628409 0.5769257 0.6238994 0.6353183 0.7733986 0.8552459 0.8655105 0.9195083 0.9338626 0.9909814 1.0016111 1.0776216 1.1077539 1.1515805 1.1741009 1.1864679 1.2020355 1.2111932 1.2358275 1.2732975 1.2867024 1.3045991 1.3309641 1.3906299 1.4153847 1.4510835 1.4584913 1.6191053 1.6964025 1.7170647 1.7901458 1.8172756 1.8457512 1.8617733 1.9046832 1.9381440 1.9724671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.20000 0.62000 4201 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850727 -3.3831124 -3.3819298 -3.3799891 -3.3763900 -3.3759706 -2.0033336 -2.0033025 -2.0031998 -2.0031605 -2.0030568 -2.0030015 -2.0023144 -2.0023014 -2.0021547 -2.0021092 -1.4554442 -0.4145729 -0.3774255 -0.3747515 -0.2350425 -0.2006979 0.2197785 0.2511407 0.3051805 0.3270334 0.3385475 0.3593827 0.3893868 0.4263559 0.4411161 0.4619671 0.4636886 0.4731785 0.5627424 0.5722603 0.6244506 0.6303091 0.7804227 0.8496288 0.8652998 0.9206536 0.9309318 0.9765410 1.0158507 1.0856536 1.1231866 1.1519980 1.1685642 1.1918876 1.2015500 1.2115256 1.2431418 1.2760892 1.2875656 1.2991579 1.3250985 1.3896365 1.4029405 1.4434284 1.4601774 1.6296368 1.6996096 1.7204761 1.7968123 1.8048397 1.8542553 1.8747595 1.9091711 1.9310538 1.9599884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.22000 0.62000 4202 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852016 -3.3831251 -3.3819179 -3.3798622 -3.3764022 -3.3759585 -2.0033414 -2.0033035 -2.0031976 -2.0031648 -2.0030802 -2.0030023 -2.0023259 -2.0023017 -2.0021715 -2.0021105 -1.4554277 -0.4102852 -0.3795311 -0.3774158 -0.2361299 -0.1991729 0.2192182 0.2523545 0.3026359 0.3287466 0.3379106 0.3609346 0.3873240 0.4281916 0.4392777 0.4634560 0.4636617 0.4740510 0.5618073 0.5710853 0.6241153 0.6258399 0.7877784 0.8431195 0.8664471 0.9221080 0.9277393 0.9601638 1.0356555 1.0926231 1.1360682 1.1526899 1.1611543 1.1940901 1.2023892 1.2143087 1.2456811 1.2762502 1.2817138 1.3010293 1.3252768 1.3771483 1.3917286 1.4457912 1.4644569 1.6432305 1.6916563 1.7329226 1.7811351 1.8008169 1.8515260 1.8898881 1.9233224 1.9335844 1.9524978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.24000 0.62000 4203 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852885 -3.3831333 -3.3819095 -3.3797762 -3.3764104 -3.3759496 -2.0033170 -2.0032962 -2.0031925 -2.0031619 -2.0030783 -2.0029971 -2.0023252 -2.0022992 -2.0021697 -2.0021066 -1.4554169 -0.4063129 -0.3833565 -0.3779004 -0.2369070 -0.1980778 0.2187760 0.2531925 0.3009011 0.3307670 0.3367427 0.3619626 0.3859156 0.4303376 0.4373061 0.4634066 0.4646824 0.4742487 0.5603372 0.5723298 0.6198747 0.6257450 0.7949314 0.8360555 0.8690697 0.9222476 0.9269935 0.9463288 1.0550715 1.0991803 1.1364859 1.1456663 1.1698722 1.1951428 1.2017222 1.2185985 1.2407328 1.2753075 1.2782623 1.3073175 1.3292433 1.3624743 1.3802134 1.4533385 1.4674923 1.6600679 1.6858600 1.7318266 1.7673364 1.8023001 1.8415124 1.9072865 1.9239656 1.9513003 1.9536632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.26000 0.62000 4204 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853325 -3.3831379 -3.3819054 -3.3797340 -3.3764148 -3.3759454 -2.0033195 -2.0032995 -2.0031928 -2.0031650 -2.0030821 -2.0030106 -2.0023260 -2.0023098 -2.0021721 -2.0021111 -1.4554115 -0.4035693 -0.3860836 -0.3780917 -0.2373109 -0.1975070 0.2185365 0.2536071 0.3000262 0.3327912 0.3351906 0.3624664 0.3851973 0.4325374 0.4352530 0.4633237 0.4652415 0.4741938 0.5594394 0.5736641 0.6169883 0.6259371 0.8001663 0.8306596 0.8714116 0.9217864 0.9281394 0.9373689 1.0685532 1.1050976 1.1291692 1.1390160 1.1844502 1.1936583 1.1990280 1.2229103 1.2320844 1.2750874 1.2780816 1.3114918 1.3369456 1.3485428 1.3728844 1.4586027 1.4688861 1.6779665 1.6828910 1.7135225 1.7694009 1.8023199 1.8339246 1.9166520 1.9242321 1.9580764 1.9666402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.62000 4205 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828759 -3.3827844 -3.3822490 -3.3821553 -3.3762496 -3.3761137 -2.0033293 -2.0032811 -2.0031943 -2.0031505 -2.0030502 -2.0030410 -2.0022903 -2.0022807 -2.0021757 -2.0020895 -1.4559520 -0.4352279 -0.3755564 -0.3506713 -0.2359799 -0.2035173 0.2143215 0.2509874 0.3270071 0.3332748 0.3343743 0.3357203 0.4151997 0.4341199 0.4380003 0.4436211 0.4535435 0.4661915 0.5994305 0.6143734 0.6196272 0.6807418 0.7277033 0.8114672 0.8633366 0.9154097 0.9337681 0.9820199 0.9892540 1.0894069 1.0930172 1.1434006 1.1635306 1.1870721 1.1903447 1.2144273 1.2230338 1.2654555 1.2996900 1.3011414 1.3218670 1.3368014 1.4218440 1.5240091 1.5332413 1.5830654 1.6151485 1.6508073 1.6952331 1.7691601 1.8107872 1.9296760 1.9503776 1.9793339 1.9819731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1268.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.56000 0.62000 4206 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831775 -3.3827908 -3.3822405 -3.3818551 -3.3762831 -3.3760809 -2.0033368 -2.0032782 -2.0032085 -2.0031559 -2.0030592 -2.0030344 -2.0022927 -2.0022806 -2.0021764 -2.0020979 -1.4560307 -0.4339124 -0.3765315 -0.3510662 -0.2371672 -0.2024454 0.2163853 0.2499980 0.3253077 0.3325761 0.3337384 0.3379168 0.4105708 0.4350812 0.4413414 0.4460227 0.4534830 0.4681646 0.6032707 0.6082335 0.6208529 0.6803111 0.7268724 0.8132461 0.8649736 0.9068078 0.9338522 0.9775242 0.9900097 1.0842921 1.1053867 1.1504567 1.1721271 1.1840061 1.1911144 1.2149597 1.2218502 1.2595816 1.2955258 1.3008512 1.3210772 1.3510174 1.4172703 1.4946696 1.5290452 1.5697401 1.6058027 1.6810682 1.6930608 1.7938736 1.8097597 1.9247604 1.9536595 1.9739747 1.9834828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.62000 4207 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835056 -3.3827608 -3.3822700 -3.3815280 -3.3763158 -3.3760487 -2.0033279 -2.0032680 -2.0032066 -2.0031483 -2.0030640 -2.0030322 -2.0022938 -2.0022710 -2.0021789 -2.0020992 -1.4561105 -0.4319576 -0.3777100 -0.3520266 -0.2382224 -0.2015071 0.2194871 0.2487098 0.3234055 0.3305248 0.3338567 0.3405122 0.4058788 0.4337951 0.4467845 0.4489696 0.4538542 0.4702675 0.5995604 0.6062718 0.6233396 0.6763559 0.7269056 0.8200502 0.8680439 0.8953882 0.9359054 0.9688642 0.9978807 1.0768370 1.1224199 1.1540945 1.1756202 1.1802198 1.1965189 1.2171481 1.2205017 1.2472981 1.2910193 1.2999655 1.3245648 1.3715079 1.4100649 1.4684588 1.5219458 1.5555309 1.6039026 1.6900171 1.7150977 1.7922280 1.8328349 1.9203981 1.9457096 1.9680634 1.9817943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.62000 4208 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838204 -3.3827310 -3.3822991 -3.3812146 -3.3763466 -3.3760191 -2.0033281 -2.0032734 -2.0032062 -2.0031541 -2.0030690 -2.0030290 -2.0022919 -2.0022679 -2.0021854 -2.0021006 -1.4561898 -0.4293941 -0.3790347 -0.3535553 -0.2391706 -0.2006888 0.2234948 0.2474046 0.3215262 0.3276546 0.3340491 0.3433498 0.4013278 0.4326527 0.4504173 0.4521362 0.4561061 0.4724100 0.5920125 0.6057006 0.6255901 0.6709278 0.7277722 0.8291574 0.8722400 0.8870181 0.9319706 0.9666813 1.0080438 1.0701511 1.1381803 1.1546032 1.1718301 1.1752388 1.2066755 1.2172824 1.2212431 1.2362586 1.2868176 1.2990655 1.3316294 1.3823240 1.4089966 1.4465728 1.5080973 1.5495834 1.6072726 1.6906297 1.7453790 1.7852642 1.8565256 1.9183595 1.9363067 1.9573803 1.9780883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.62000 4209 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841148 -3.3827022 -3.3823266 -3.3809222 -3.3763750 -3.3759908 -2.0033277 -2.0032660 -2.0032039 -2.0031443 -2.0030691 -2.0030223 -2.0023082 -2.0022731 -2.0021841 -2.0021055 -1.4562667 -0.4262650 -0.3804383 -0.3556482 -0.2400434 -0.1999614 0.2281134 0.2464590 0.3197706 0.3241727 0.3340798 0.3463244 0.3970260 0.4318190 0.4513334 0.4553981 0.4607015 0.4745327 0.5849830 0.6023969 0.6272867 0.6654914 0.7295095 0.8373800 0.8746252 0.8863709 0.9234942 0.9714327 1.0192688 1.0647213 1.1451721 1.1536241 1.1638871 1.1757754 1.2073176 1.2187939 1.2231741 1.2355920 1.2832620 1.2983161 1.3369318 1.3755263 1.4248086 1.4292354 1.4908160 1.5502907 1.6164950 1.6916560 1.7640340 1.7868152 1.8716166 1.9122910 1.9388273 1.9424750 1.9732286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.62000 4210 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843836 -3.3826761 -3.3823520 -3.3806549 -3.3764011 -3.3759649 -2.0033215 -2.0032623 -2.0032020 -2.0031466 -2.0030791 -2.0030241 -2.0023026 -2.0022707 -2.0021867 -2.0021072 -1.4563393 -0.4226270 -0.3818498 -0.3582900 -0.2408652 -0.1992972 0.2326829 0.2465257 0.3177792 0.3206722 0.3338257 0.3493082 0.3930534 0.4313686 0.4513694 0.4586278 0.4654006 0.4765771 0.5790246 0.5966667 0.6283075 0.6604219 0.7321580 0.8422746 0.8759568 0.8888986 0.9211676 0.9782141 1.0300733 1.0606685 1.1377577 1.1449253 1.1675794 1.1801241 1.2013170 1.2152819 1.2320498 1.2410665 1.2798889 1.2967693 1.3290728 1.3795018 1.4126931 1.4436792 1.4746339 1.5541633 1.6318553 1.6922279 1.7597050 1.8054048 1.8799471 1.9004237 1.9271184 1.9471973 1.9618275 1.9893049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.62000 4211 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846228 -3.3826528 -3.3823744 -3.3804182 -3.3764241 -3.3759422 -2.0033251 -2.0032531 -2.0032010 -2.0031517 -2.0030941 -2.0030234 -2.0023091 -2.0022815 -2.0021940 -2.0021050 -1.4564057 -0.4185544 -0.3831983 -0.3614469 -0.2416423 -0.1986810 0.2359479 0.2487571 0.3140864 0.3188265 0.3332296 0.3521654 0.3894670 0.4313662 0.4510498 0.4616820 0.4693132 0.4785099 0.5745388 0.5896745 0.6281178 0.6557868 0.7358091 0.8424134 0.8797699 0.8868578 0.9321590 0.9846366 1.0377628 1.0578126 1.1255965 1.1382474 1.1676457 1.1884971 1.1951699 1.2117979 1.2398696 1.2457961 1.2764866 1.2929507 1.3150016 1.3908360 1.4013506 1.4566071 1.4651815 1.5604980 1.6524191 1.6914336 1.7518933 1.8177665 1.8791110 1.8928831 1.9148692 1.9262847 1.9633076 1.9910095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.62000 4212 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848281 -3.3826328 -3.3823939 -3.3802149 -3.3764450 -3.3759223 -2.0033411 -2.0032672 -2.0032027 -2.0031624 -2.0031054 -2.0030306 -2.0023142 -2.0022786 -2.0022112 -2.0021216 -1.4564643 -0.4141435 -0.3844164 -0.3650597 -0.2423625 -0.1981139 0.2373148 0.2535690 0.3091644 0.3183354 0.3322623 0.3547641 0.3863444 0.4318765 0.4503691 0.4644319 0.4720980 0.4802909 0.5718106 0.5827193 0.6257320 0.6522090 0.7406072 0.8364308 0.8852039 0.8881207 0.9503719 0.9900691 1.0369809 1.0568189 1.1188525 1.1328068 1.1632597 1.1905608 1.1955044 1.2093812 1.2458657 1.2465891 1.2725003 1.2869158 1.3069384 1.3800872 1.4101856 1.4566733 1.4749947 1.5692799 1.6759385 1.6887976 1.7455341 1.8192544 1.8599930 1.8759577 1.9170822 1.9191870 1.9612840 1.9981594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.62000 4213 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849971 -3.3826165 -3.3824098 -3.3800486 -3.3764618 -3.3759063 -2.0033392 -2.0032646 -2.0032011 -2.0031745 -2.0031139 -2.0030180 -2.0023055 -2.0022931 -2.0022155 -2.0021230 -1.4565133 -0.4095304 -0.3854397 -0.3690278 -0.2429988 -0.1976123 0.2377091 0.2597972 0.3037715 0.3185711 0.3309342 0.3569746 0.3837537 0.4329483 0.4492363 0.4667754 0.4737031 0.4818556 0.5706914 0.5770527 0.6206467 0.6503036 0.7467108 0.8255171 0.8909692 0.8960528 0.9703234 0.9955168 1.0252217 1.0586377 1.1160414 1.1310910 1.1549817 1.1883568 1.1982348 1.2091043 1.2395204 1.2507743 1.2700960 1.2844734 1.3038739 1.3662384 1.4109402 1.4678034 1.4869301 1.5804814 1.6802557 1.7043601 1.7408207 1.8110614 1.8372245 1.8510622 1.9143051 1.9358365 1.9610251 1.9969297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 785.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.62000 4214 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851261 -3.3826037 -3.3824217 -3.3799212 -3.3764743 -3.3758940 -2.0033376 -2.0032622 -2.0031946 -2.0031759 -2.0031169 -2.0030025 -2.0023052 -2.0022924 -2.0022169 -2.0021215 -1.4565513 -0.4049328 -0.3862026 -0.3731728 -0.2435169 -0.1972014 0.2378301 0.2664896 0.2980971 0.3194078 0.3292915 0.3586945 0.3817736 0.4345807 0.4475841 0.4686269 0.4743966 0.4830788 0.5691958 0.5751147 0.6137395 0.6497071 0.7542232 0.8125636 0.8961632 0.9088418 0.9847823 1.0041546 1.0102697 1.0613997 1.1102260 1.1277864 1.1522724 1.1881379 1.1979827 1.2079243 1.2314986 1.2531675 1.2706363 1.2848496 1.3034290 1.3537952 1.4053853 1.4814553 1.5015897 1.5943734 1.6726846 1.7289250 1.7357269 1.7939670 1.8163092 1.8389896 1.9124167 1.9437064 1.9700528 1.9878804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.62000 4215 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852132 -3.3825955 -3.3824308 -3.3798358 -3.3764827 -3.3758855 -2.0033413 -2.0032621 -2.0031981 -2.0031735 -2.0031273 -2.0030293 -2.0023137 -2.0023027 -2.0022170 -2.0021284 -1.4565773 -0.4007747 -0.3866248 -0.3771297 -0.2438840 -0.1969091 0.2378900 0.2732082 0.2922008 0.3207156 0.3274475 0.3598504 0.3804447 0.4366639 0.4454672 0.4698946 0.4745698 0.4838886 0.5666360 0.5773152 0.6066131 0.6496772 0.7631022 0.7994114 0.9000677 0.9245907 0.9867701 0.9897065 1.0290301 1.0639029 1.0986712 1.1165877 1.1622243 1.1886470 1.1968408 1.2012888 1.2276575 1.2538865 1.2724737 1.2842968 1.3052314 1.3436341 1.3998910 1.4887434 1.5179538 1.6106878 1.6636440 1.7255833 1.7486259 1.7786242 1.8034185 1.8337503 1.9108210 1.9453522 1.9682469 1.9921810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.62000 4216 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852575 -3.3825912 -3.3824348 -3.3797933 -3.3764873 -3.3758815 -2.0033488 -2.0032513 -2.0031968 -2.0031850 -2.0031300 -2.0030295 -2.0023155 -2.0023094 -2.0022189 -2.0021326 -1.4565905 -0.3979951 -0.3866623 -0.3799865 -0.2440746 -0.1967567 0.2379226 0.2797636 0.2860935 0.3221171 0.3257800 0.3604261 0.3797791 0.4387728 0.4433322 0.4705471 0.4745478 0.4842871 0.5651162 0.5801133 0.6014524 0.6497524 0.7726853 0.7875440 0.9021644 0.9407974 0.9685896 0.9908982 1.0530723 1.0653868 1.0787320 1.1110372 1.1751120 1.1869607 1.1912443 1.1974135 1.2267682 1.2539149 1.2745432 1.2828247 1.3078864 1.3373328 1.3967830 1.4917698 1.5282905 1.6272251 1.6532443 1.7148838 1.7574685 1.7736680 1.7985610 1.8314559 1.9098850 1.9471815 1.9574359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.18000 0.64000 4217 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849739 -3.3829293 -3.3821086 -3.3800820 -3.3764005 -3.3759620 -2.0033253 -2.0032918 -2.0031966 -2.0031594 -2.0030552 -2.0029956 -2.0023051 -2.0022705 -2.0021605 -2.0020986 -1.4557134 -0.4159718 -0.3781457 -0.3712723 -0.2365451 -0.2013600 0.2216816 0.2548604 0.3041592 0.3252805 0.3366327 0.3596564 0.3892564 0.4282459 0.4445043 0.4619461 0.4649228 0.4724947 0.5656774 0.5758701 0.6270211 0.6384639 0.7758751 0.8524619 0.8650436 0.9162782 0.9331490 0.9834393 1.0018577 1.0744646 1.1110483 1.1431625 1.1654771 1.1868145 1.2023772 1.2146510 1.2404163 1.2768770 1.2875770 1.2983088 1.3265114 1.3902488 1.4059513 1.4402801 1.4563339 1.6244069 1.7083487 1.7140135 1.7936974 1.8145512 1.8478928 1.8747120 1.9018177 1.9312422 1.9686080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.20000 0.64000 4218 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829445 -3.3820945 -3.3799354 -3.3764154 -3.3759477 -2.0033326 -2.0033017 -2.0032032 -2.0031674 -2.0030808 -2.0030062 -2.0023164 -2.0022991 -2.0021687 -2.0021148 -1.4557099 -0.4116054 -0.3787940 -0.3754793 -0.2379116 -0.1996032 0.2212099 0.2564201 0.3009969 0.3267513 0.3363243 0.3616140 0.3868143 0.4299180 0.4428738 0.4638716 0.4649731 0.4738211 0.5652923 0.5729972 0.6275231 0.6336946 0.7828709 0.8445555 0.8660794 0.9170212 0.9312109 0.9666422 1.0198831 1.0816957 1.1251070 1.1451315 1.1594258 1.1878809 1.2038936 1.2152877 1.2451964 1.2779507 1.2828170 1.2959656 1.3249719 1.3873380 1.3909573 1.4371286 1.4604580 1.6356787 1.6980234 1.7298619 1.7920523 1.8004287 1.8520582 1.8809312 1.9119335 1.9343248 1.9572116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1072.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.70000 0.22000 0.64000 4219 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852320 -3.3829550 -3.3820846 -3.3798289 -3.3764256 -3.3759378 -2.0033406 -2.0033030 -2.0032058 -2.0031681 -2.0030934 -2.0030170 -2.0023258 -2.0023061 -2.0021779 -2.0021204 -1.4557078 -0.4073482 -0.3802624 -0.3786421 -0.2389610 -0.1982368 0.2207475 0.2576414 0.2986340 0.3285914 0.3355190 0.3630119 0.3850174 0.4319476 0.4411283 0.4649979 0.4653114 0.4742246 0.5633168 0.5739355 0.6267323 0.6301885 0.7902475 0.8358418 0.8685288 0.9190383 0.9290894 0.9507721 1.0394335 1.0890205 1.1280716 1.1456373 1.1605007 1.1883435 1.2051305 1.2175312 1.2432300 1.2750204 1.2787197 1.3002070 1.3275741 1.3727955 1.3805010 1.4442949 1.4635714 1.6494883 1.6904891 1.7369556 1.7718920 1.8029287 1.8447793 1.8949608 1.9238588 1.9380630 1.9552185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.24000 0.64000 4220 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852970 -3.3829614 -3.3820780 -3.3797648 -3.3764316 -3.3759309 -2.0033049 -2.0032987 -2.0031976 -2.0031604 -2.0030890 -2.0030134 -2.0023242 -2.0023084 -2.0021665 -2.0021156 -1.4557067 -0.4038040 -0.3834763 -0.3792070 -0.2396181 -0.1973724 0.2204270 0.2583944 0.2971834 0.3305994 0.3342379 0.3638370 0.3839194 0.4341122 0.4392728 0.4650309 0.4661979 0.4741500 0.5616975 0.5757705 0.6238338 0.6297257 0.7972104 0.8277371 0.8714462 0.9219861 0.9276636 0.9380720 1.0558176 1.0968375 1.1245798 1.1342281 1.1759892 1.1892811 1.2031224 1.2210210 1.2348733 1.2740783 1.2784502 1.3040280 1.3333317 1.3583267 1.3726610 1.4524046 1.4649686 1.6651807 1.6862779 1.7240358 1.7705910 1.8020621 1.8370007 1.9074955 1.9266031 1.9490710 1.9592096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.26000 0.64000 4221 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853190 -3.3829635 -3.3820759 -3.3797428 -3.3764337 -3.3759288 -2.0032987 -2.0032951 -2.0031976 -2.0031589 -2.0030889 -2.0030134 -2.0023188 -2.0023001 -2.0021623 -2.0021159 -1.4557064 -0.4022717 -0.3849678 -0.3793279 -0.2398416 -0.1970769 0.2203139 0.2586454 0.2966951 0.3325302 0.3325681 0.3641061 0.3835538 0.4355342 0.4379801 0.4650453 0.4665006 0.4740603 0.5611343 0.5766022 0.6224861 0.6297663 0.8007298 0.8237749 0.8728206 0.9258564 0.9259351 0.9317978 1.0626598 1.1020309 1.1215701 1.1277123 1.1858395 1.1892238 1.1998247 1.2238893 1.2288149 1.2745116 1.2783531 1.3054506 1.3390318 1.3495266 1.3696434 1.4559656 1.4649976 1.6752109 1.6848708 1.7121792 1.7738912 1.8005687 1.8340429 1.9126053 1.9251317 1.9597441 1.9619321 1.9895675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.64000 4222 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827202 -3.3826277 -3.3824058 -3.3823114 -3.3762157 -3.3761472 -2.0033267 -2.0032834 -2.0031945 -2.0031500 -2.0030425 -2.0030359 -2.0022905 -2.0022818 -2.0021740 -2.0020849 -1.4558935 -0.4359744 -0.3749003 -0.3505854 -0.2348876 -0.2045506 0.2130750 0.2518754 0.3283183 0.3326600 0.3341847 0.3355505 0.4196498 0.4296022 0.4384871 0.4418935 0.4535879 0.4649052 0.5928526 0.6206582 0.6207416 0.6789589 0.7280830 0.8125159 0.8635236 0.9180473 0.9359913 0.9815881 0.9946961 1.0863784 1.0945204 1.1328691 1.1549960 1.1883456 1.1894125 1.2173076 1.2236633 1.2641055 1.3007062 1.3012766 1.3192352 1.3389404 1.4248556 1.5383551 1.5551694 1.5846333 1.6219476 1.6332434 1.6973832 1.7422854 1.8144099 1.9305832 1.9363074 1.9760734 1.9963450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.64000 4223 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830249 -3.3826348 -3.3823985 -3.3820086 -3.3762495 -3.3761139 -2.0033332 -2.0032820 -2.0032067 -2.0031605 -2.0030588 -2.0030504 -2.0022930 -2.0022821 -2.0021759 -2.0020990 -1.4559342 -0.4351088 -0.3755631 -0.3509225 -0.2360407 -0.2032420 0.2142679 0.2505881 0.3271368 0.3329928 0.3346751 0.3359785 0.4149288 0.4323783 0.4396464 0.4439270 0.4531268 0.4665821 0.5968446 0.6137614 0.6225652 0.6790346 0.7264468 0.8137957 0.8635647 0.9100536 0.9364810 0.9837467 0.9906742 1.0844406 1.1015022 1.1417645 1.1635813 1.1869124 1.1897607 1.2169373 1.2227974 1.2626013 1.2970564 1.3037224 1.3161430 1.3459252 1.4204626 1.5241455 1.5332856 1.5816980 1.6137235 1.6502464 1.6950194 1.7713822 1.8074723 1.9252559 1.9447344 1.9819354 1.9877063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1132.909 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.56000 0.64000 4224 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833593 -3.3826042 -3.3824281 -3.3816747 -3.3762824 -3.3760815 -2.0033281 -2.0032737 -2.0032097 -2.0031511 -2.0030542 -2.0030361 -2.0022941 -2.0022765 -2.0021805 -2.0021012 -1.4559777 -0.4335895 -0.3764612 -0.3518193 -0.2370460 -0.2020791 0.2165550 0.2489595 0.3252563 0.3322469 0.3347548 0.3381020 0.4100670 0.4319166 0.4441709 0.4466357 0.4529021 0.4684697 0.5970569 0.6089776 0.6241156 0.6751664 0.7257819 0.8205050 0.8649730 0.8982292 0.9409810 0.9769928 0.9957808 1.0767052 1.1167806 1.1497011 1.1706279 1.1843572 1.1926951 1.2177608 1.2220987 1.2523346 1.2925719 1.3020614 1.3180886 1.3657189 1.4136343 1.4950706 1.5272120 1.5715678 1.6038177 1.6795966 1.6964200 1.7950257 1.8058539 1.9198343 1.9465310 1.9746436 1.9858924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.64000 4225 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836825 -3.3825731 -3.3824585 -3.3813535 -3.3763142 -3.3760502 -2.0033311 -2.0032748 -2.0032077 -2.0031538 -2.0030609 -2.0030305 -2.0022941 -2.0022727 -2.0021832 -2.0020995 -1.4560230 -0.4314405 -0.3775487 -0.3532762 -0.2379075 -0.2010782 0.2198844 0.2472349 0.3232435 0.3301107 0.3352740 0.3406825 0.4053314 0.4307988 0.4483796 0.4496971 0.4539162 0.4704741 0.5917866 0.6076198 0.6250790 0.6694824 0.7259617 0.8302733 0.8678307 0.8885731 0.9420899 0.9711422 1.0052214 1.0692134 1.1325293 1.1545083 1.1727442 1.1786376 1.2017103 1.2182043 1.2222484 1.2385211 1.2878562 1.3004526 1.3258654 1.3851655 1.4064619 1.4686527 1.5179280 1.5612938 1.6022663 1.6917159 1.7170775 1.7903448 1.8296062 1.9170338 1.9423123 1.9638165 1.9803430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.64000 4226 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839881 -3.3825439 -3.3824872 -3.3810495 -3.3763437 -3.3760210 -2.0033287 -2.0032712 -2.0032032 -2.0031414 -2.0030594 -2.0030232 -2.0023012 -2.0022628 -2.0021820 -2.0020998 -1.4560688 -0.4286975 -0.3787663 -0.3552882 -0.2386537 -0.2002230 0.2240902 0.2457067 0.3213304 0.3270754 0.3356634 0.3435057 0.4008495 0.4297997 0.4497887 0.4527740 0.4578588 0.4725274 0.5848059 0.6052836 0.6256642 0.6638046 0.7270343 0.8393279 0.8719269 0.8847694 0.9354584 0.9734693 1.0159022 1.0631402 1.1453178 1.1547902 1.1698787 1.1753408 1.2088403 1.2169843 1.2222268 1.2323099 1.2838079 1.2996117 1.3347148 1.3838669 1.4176773 1.4460532 1.5043861 1.5561162 1.6078852 1.6939082 1.7456166 1.7845143 1.8499648 1.9172150 1.9347329 1.9525564 1.9734149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.64000 4227 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842708 -3.3825169 -3.3825140 -3.3807699 -3.3763711 -3.3759939 -2.0033292 -2.0032672 -2.0032031 -2.0031458 -2.0030657 -2.0030189 -2.0023087 -2.0022735 -2.0021828 -2.0021049 -1.4561138 -0.4254083 -0.3800468 -0.3578415 -0.2393197 -0.1994833 0.2287948 0.2447892 0.3194607 0.3235485 0.3357107 0.3464157 0.3966858 0.4290958 0.4497318 0.4559394 0.4627151 0.4745681 0.5782272 0.6000644 0.6261171 0.6587410 0.7291157 0.8441545 0.8764061 0.8886026 0.9275931 0.9797419 1.0267058 1.0589721 1.1455209 1.1520935 1.1658898 1.1802198 1.2030704 1.2142659 1.2283398 1.2366703 1.2800954 1.2986984 1.3363194 1.3794114 1.4248715 1.4394789 1.4891321 1.5555806 1.6199199 1.6949843 1.7602464 1.7902891 1.8625992 1.9113606 1.9292505 1.9468690 1.9637826 1.9962289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.64000 4228 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845251 -3.3825385 -3.3824921 -3.3805175 -3.3763963 -3.3759693 -2.0033330 -2.0032637 -2.0032011 -2.0031665 -2.0030686 -2.0030182 -2.0023045 -2.0022682 -2.0021962 -2.0021056 -1.4561565 -0.4216359 -0.3813206 -0.3609073 -0.2399315 -0.1988311 0.2330984 0.2453215 0.3167841 0.3206226 0.3353548 0.3492687 0.3929099 0.4287799 0.4492885 0.4589982 0.4670715 0.4765375 0.5728537 0.5928362 0.6258748 0.6541871 0.7323493 0.8447376 0.8814891 0.8929897 0.9285678 0.9859242 1.0359634 1.0566157 1.1339021 1.1475496 1.1685224 1.1869805 1.1955263 1.2104749 1.2368493 1.2419499 1.2768984 1.2969283 1.3245009 1.3884326 1.4097370 1.4569376 1.4754577 1.5586769 1.6378363 1.6947206 1.7571929 1.8074734 1.8717162 1.8966571 1.9217076 1.9331729 1.9592714 1.9871016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1173.552 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.66000 0.64000 4229 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847484 -3.3825595 -3.3824707 -3.3802970 -3.3764174 -3.3759479 -2.0033420 -2.0032550 -2.0032034 -2.0031595 -2.0030911 -2.0030208 -2.0023135 -2.0022812 -2.0022081 -2.0021047 -1.4561956 -0.4174619 -0.3825196 -0.3644377 -0.2404986 -0.1982499 0.2355869 0.2485641 0.3123959 0.3193963 0.3345722 0.3519295 0.3895678 0.4289198 0.4485537 0.4618341 0.4704582 0.4783927 0.5691866 0.5850822 0.6238182 0.6504169 0.7368774 0.8415194 0.8866730 0.8945730 0.9420350 0.9908098 1.0403304 1.0554119 1.1246935 1.1423530 1.1683958 1.1889885 1.1942688 1.2071532 1.2439774 1.2445249 1.2746522 1.2923821 1.3120219 1.3858392 1.4118730 1.4655350 1.4736300 1.5651243 1.6600485 1.6921514 1.7521332 1.8168398 1.8683981 1.8865834 1.9070710 1.9192433 1.9585098 1.9937362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.64000 4230 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849356 -3.3825774 -3.3824522 -3.3801122 -3.3764362 -3.3759298 -2.0033303 -2.0032683 -2.0031990 -2.0031654 -2.0030926 -2.0030025 -2.0023218 -2.0022766 -2.0022158 -2.0021089 -1.4562298 -0.4129947 -0.3835812 -0.3683531 -0.2410132 -0.1977383 0.2363614 0.2541920 0.3071373 0.3191952 0.3333767 0.3542746 0.3867310 0.4295718 0.4474571 0.4643264 0.4726835 0.4800664 0.5675609 0.5779318 0.6191744 0.6480276 0.7428029 0.8337184 0.8923664 0.8993450 0.9609957 0.9949527 1.0342388 1.0568550 1.1229264 1.1378806 1.1619950 1.1870801 1.1958779 1.2074381 1.2407269 1.2503731 1.2741066 1.2864281 1.3062152 1.3711810 1.4186418 1.4704320 1.4853462 1.5748429 1.6808834 1.6910502 1.7483804 1.8162451 1.8484990 1.8598358 1.9095920 1.9285694 1.9539729 1.9991483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.64000 4231 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825920 -3.3824381 -3.3799652 -3.3764510 -3.3759157 -2.0033439 -2.0032691 -2.0032018 -2.0031749 -2.0031092 -2.0030142 -2.0023071 -2.0023008 -2.0022146 -2.0021240 -1.4562577 -0.4083949 -0.3844471 -0.3725207 -0.2414546 -0.1973088 0.2365269 0.2608198 0.3014665 0.3196716 0.3318120 0.3561910 0.3844628 0.4307554 0.4459250 0.4663801 0.4738442 0.4814682 0.5679216 0.5722109 0.6123714 0.6469423 0.7501390 0.8225043 0.8994497 0.9077422 0.9783722 1.0020096 1.0192776 1.0603931 1.1224111 1.1355084 1.1532018 1.1874462 1.1938025 1.2084537 1.2337159 1.2540064 1.2745860 1.2847677 1.3043063 1.3566332 1.4151434 1.4856198 1.4971241 1.5876428 1.6773173 1.7128095 1.7447817 1.8051085 1.8265078 1.8381969 1.9091475 1.9455960 1.9540781 1.9960578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.64000 4232 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826020 -3.3824276 -3.3798579 -3.3764612 -3.3759052 -2.0033363 -2.0032638 -2.0031935 -2.0031697 -2.0031090 -2.0030035 -2.0023056 -2.0022946 -2.0022118 -2.0021211 -1.4562784 -0.4039432 -0.3850578 -0.3766924 -0.2417960 -0.1969803 0.2365654 0.2676523 0.2955795 0.3206857 0.3300053 0.3576014 0.3828243 0.4324145 0.4439869 0.4679184 0.4742898 0.4824972 0.5669729 0.5713084 0.6047242 0.6465799 0.7587333 0.8100273 0.9050699 0.9205440 0.9861382 0.9996697 1.0203839 1.0639721 1.1139716 1.1281299 1.1570156 1.1882482 1.1922838 1.2041474 1.2300625 1.2554882 1.2758564 1.2859679 1.3050909 1.3438097 1.4090120 1.4953304 1.5139648 1.6038566 1.6691392 1.7347376 1.7388099 1.7872697 1.8088910 1.8295265 1.9083516 1.9446963 1.9660173 1.9943739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.64000 4233 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852596 -3.3826086 -3.3824215 -3.3797940 -3.3764676 -3.3758989 -2.0033437 -2.0032648 -2.0031918 -2.0031742 -2.0031181 -2.0030252 -2.0023176 -2.0023038 -2.0022159 -2.0021263 -1.4562911 -0.4002523 -0.3853373 -0.3803114 -0.2420126 -0.1967737 0.2365849 0.2741242 0.2897622 0.3219665 0.3282334 0.3584536 0.3818344 0.4342746 0.4419224 0.4688593 0.4743727 0.4831110 0.5645427 0.5746569 0.5978504 0.6464918 0.7679026 0.7981665 0.9084167 0.9361203 0.9798965 0.9888998 1.0436852 1.0665684 1.0948320 1.1224304 1.1689110 1.1878442 1.1920535 1.1946219 1.2294904 1.2554494 1.2785341 1.2851201 1.3087436 1.3333546 1.4043213 1.4994466 1.5284448 1.6224909 1.6592460 1.7247763 1.7522187 1.7776623 1.7980799 1.8254136 1.9079621 1.9445022 1.9595541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.64000 4234 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852816 -3.3826113 -3.3824196 -3.3797737 -3.3764708 -3.3758968 -2.0033529 -2.0032776 -2.0032018 -2.0031883 -2.0031249 -2.0030288 -2.0023325 -2.0023186 -2.0022190 -2.0021297 -1.4562954 -0.3986575 -0.3853218 -0.3819928 -0.2420871 -0.1967032 0.2365923 0.2780323 0.2860857 0.3227119 0.3273205 0.3587377 0.3814976 0.4353289 0.4407873 0.4691771 0.4743558 0.4833109 0.5636822 0.5767219 0.5946266 0.6464790 0.7735975 0.7915240 0.9095412 0.9473171 0.9677117 0.9890972 1.0628852 1.0682838 1.0756697 1.1207532 1.1806348 1.1826315 1.1874076 1.1929337 1.2293151 1.2552096 1.2810295 1.2829337 1.3117131 1.3283021 1.4025652 1.5006525 1.5338123 1.6362967 1.6495407 1.7176262 1.7572258 1.7759976 1.7946164 1.8237139 1.9078863 1.9463768 1.9528472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.18000 0.66000 4235 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850346 -3.3827610 -3.3822732 -3.3800185 -3.3764258 -3.3759382 -2.0033225 -2.0032881 -2.0031941 -2.0031642 -2.0030846 -2.0030056 -2.0023109 -2.0022749 -2.0021686 -2.0021079 -1.4559803 -0.4129048 -0.3795801 -0.3719755 -0.2396198 -0.2001158 0.2232888 0.2602330 0.2998262 0.3248075 0.3344777 0.3621494 0.3864637 0.4316950 0.4462902 0.4640854 0.4661600 0.4735527 0.5681564 0.5753793 0.6298093 0.6421029 0.7788572 0.8472527 0.8667836 0.9090562 0.9375209 0.9740457 1.0053156 1.0709086 1.1134935 1.1357744 1.1556158 1.1842906 1.2026355 1.2169984 1.2445861 1.2789676 1.2837064 1.2923365 1.3243175 1.3855267 1.4020105 1.4304961 1.4603637 1.6302931 1.7029389 1.7275042 1.7955702 1.8057614 1.8479501 1.8762695 1.8965253 1.9357749 1.9666954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 855.118 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.20000 0.66000 4236 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851642 -3.3827734 -3.3822611 -3.3798912 -3.3764381 -3.3759265 -2.0033315 -2.0032895 -2.0032020 -2.0031693 -2.0030973 -2.0030142 -2.0023131 -2.0022900 -2.0021760 -2.0021118 -1.4559913 -0.4084829 -0.3801795 -0.3761757 -0.2409715 -0.1984872 0.2228419 0.2618990 0.2968033 0.3264029 0.3340307 0.3639755 0.3842900 0.4335881 0.4447862 0.4658560 0.4663751 0.4743167 0.5661324 0.5755492 0.6291420 0.6386348 0.7859610 0.8375123 0.8685677 0.9109475 0.9359353 0.9572105 1.0239570 1.0784970 1.1187320 1.1422961 1.1528488 1.1823902 1.2053097 1.2180751 1.2459544 1.2737267 1.2802153 1.2945350 1.3255924 1.3785743 1.3881336 1.4343934 1.4632465 1.6415536 1.6944610 1.7394001 1.7791366 1.8044985 1.8455107 1.8827691 1.9075063 1.9384370 1.9604352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.22000 0.66000 4237 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852504 -3.3827823 -3.3822526 -3.3798059 -3.3764461 -3.3759174 -2.0032978 -2.0032844 -2.0031976 -2.0031606 -2.0030953 -2.0030238 -2.0023193 -2.0023005 -2.0021669 -2.0021113 -1.4559990 -0.4044397 -0.3809701 -0.3796975 -0.2419147 -0.1973319 0.2224586 0.2631096 0.2946759 0.3282083 0.3331690 0.3651739 0.3828094 0.4356930 0.4431635 0.4666044 0.4670738 0.4743008 0.5636566 0.5779042 0.6271515 0.6368176 0.7935638 0.8275140 0.8713923 0.9143932 0.9335278 0.9430767 1.0415557 1.0871078 1.1155131 1.1349141 1.1665562 1.1820607 1.2054998 1.2203601 1.2389076 1.2710172 1.2801268 1.2971741 1.3295560 1.3657358 1.3786693 1.4439709 1.4643225 1.6544537 1.6892772 1.7346964 1.7706479 1.8040587 1.8393448 1.8923034 1.9258298 1.9334883 1.9606868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.24000 0.66000 4238 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852944 -3.3827865 -3.3822484 -3.3797630 -3.3764505 -3.3759132 -2.0032903 -2.0032841 -2.0031978 -2.0031603 -2.0030973 -2.0030241 -2.0023159 -2.0023013 -2.0021647 -2.0021137 -1.4560030 -0.4016983 -0.3830502 -0.3804988 -0.2423985 -0.1967334 0.2222427 0.2637381 0.2935770 0.3299215 0.3319892 0.3657546 0.3820641 0.4375293 0.4416526 0.4667753 0.4677006 0.4740581 0.5623373 0.5796722 0.6252675 0.6363153 0.8003774 0.8193243 0.8736892 0.9195497 0.9272368 0.9367283 1.0530407 1.0952213 1.1138590 1.1220759 1.1787829 1.1858538 1.2010553 1.2234009 1.2296949 1.2718796 1.2800357 1.2985332 1.3345602 1.3554532 1.3734052 1.4515571 1.4634937 1.6661866 1.6867318 1.7191851 1.7762089 1.7998008 1.8361562 1.8985957 1.9290319 1.9460410 1.9589847 1.9930593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.66000 4239 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825639 -3.3825627 -3.3824710 -3.3824685 -3.3761822 -3.3761813 -2.0033249 -2.0032916 -2.0031950 -2.0031531 -2.0030362 -2.0030307 -2.0022931 -2.0022824 -2.0021693 -2.0020851 -1.4558742 -0.4362728 -0.3745493 -0.3505568 -0.2337275 -0.2059620 0.2127280 0.2532306 0.3281465 0.3312700 0.3343377 0.3361433 0.4236737 0.4255596 0.4393938 0.4406471 0.4539537 0.4639406 0.5863073 0.6217777 0.6271880 0.6761993 0.7296479 0.8141737 0.8656726 0.9197867 0.9383904 0.9808870 0.9976850 1.0840571 1.0942676 1.1239019 1.1470137 1.1846004 1.1902486 1.2194238 1.2238620 1.2592523 1.2993757 1.3014826 1.3163099 1.3500648 1.4283103 1.5458484 1.5684179 1.5888709 1.6096663 1.6496264 1.6990442 1.7192339 1.8191359 1.9208627 1.9301365 1.9716621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.66000 4240 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828702 -3.3825563 -3.3824782 -3.3821635 -3.3762159 -3.3761477 -2.0033331 -2.0032925 -2.0032121 -2.0031638 -2.0030521 -2.0030453 -2.0022946 -2.0022907 -2.0021750 -2.0020950 -1.4558758 -0.4358639 -0.3748843 -0.3508354 -0.2348459 -0.2044243 0.2130264 0.2516288 0.3285195 0.3322679 0.3337617 0.3364448 0.4192913 0.4286382 0.4393746 0.4422961 0.4531511 0.4652578 0.5902903 0.6179090 0.6259523 0.6768617 0.7271590 0.8148896 0.8641909 0.9127710 0.9388327 0.9843650 0.9949124 1.0856431 1.0982127 1.1308493 1.1546797 1.1859167 1.1899832 1.2197707 1.2234010 1.2606871 1.2977121 1.3043082 1.3145182 1.3479660 1.4238113 1.5387193 1.5559565 1.5838060 1.6209805 1.6322890 1.6970278 1.7439277 1.8116318 1.9232055 1.9336182 1.9795789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.66000 4241 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832092 -3.3825870 -3.3824475 -3.3818253 -3.3762492 -3.3761145 -2.0033349 -2.0032908 -2.0032098 -2.0031551 -2.0030575 -2.0030380 -2.0022924 -2.0022880 -2.0021800 -2.0021015 -1.4558814 -0.4347922 -0.3754753 -0.3516691 -0.2358386 -0.2030011 0.2144238 0.2496477 0.3270974 0.3327088 0.3346802 0.3370772 0.4142522 0.4294761 0.4423288 0.4447233 0.4524266 0.4668635 0.5918564 0.6130008 0.6263999 0.6733062 0.7257787 0.8211595 0.8639977 0.9009671 0.9445034 0.9833896 0.9950899 1.0788337 1.1107849 1.1403350 1.1630672 1.1872492 1.1895361 1.2198792 1.2233950 1.2542420 1.2945472 1.3051473 1.3121516 1.3626170 1.4169936 1.5240041 1.5340241 1.5820721 1.6127458 1.6496691 1.6972889 1.7725868 1.8039418 1.9173569 1.9390589 1.9835918 1.9917649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.66000 4242 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835402 -3.3826181 -3.3824154 -3.3814961 -3.3762813 -3.3760823 -2.0033297 -2.0032802 -2.0032119 -2.0031515 -2.0030495 -2.0030327 -2.0022946 -2.0022808 -2.0021801 -2.0020996 -1.4558904 -0.4330750 -0.3762901 -0.3530550 -0.2366694 -0.2017562 0.2169357 0.2475120 0.3250186 0.3318487 0.3359663 0.3385795 0.4093247 0.4287544 0.4464244 0.4476407 0.4524190 0.4686610 0.5892031 0.6104426 0.6261937 0.6675088 0.7252977 0.8313094 0.8649937 0.8905986 0.9496498 0.9760178 1.0034001 1.0705856 1.1256893 1.1486800 1.1678165 1.1841465 1.1968204 1.2193805 1.2242777 1.2414091 1.2897420 1.3016438 1.3201977 1.3833166 1.4081656 1.4957999 1.5259565 1.5757662 1.6019145 1.6786464 1.7011488 1.7947651 1.8016596 1.9132496 1.9409593 1.9742799 1.9859717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.66000 4243 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838556 -3.3826484 -3.3823854 -3.3811827 -3.3763119 -3.3760517 -2.0033308 -2.0032797 -2.0032090 -2.0031428 -2.0030582 -2.0030272 -2.0022901 -2.0022720 -2.0021770 -2.0020987 -1.4559023 -0.4307409 -0.3772800 -0.3549861 -0.2373491 -0.2007012 0.2204858 0.2454722 0.3229534 0.3296151 0.3369378 0.3409198 0.4046610 0.4277451 0.4484731 0.4505219 0.4552153 0.4705770 0.5834383 0.6083927 0.6253448 0.6616040 0.7257131 0.8415659 0.8679419 0.8850247 0.9474074 0.9750562 1.0133621 1.0635519 1.1394191 1.1528600 1.1712703 1.1771969 1.2071177 1.2176707 1.2236883 1.2307314 1.2849091 1.3004289 1.3301260 1.3908374 1.4114869 1.4696708 1.5155699 1.5677327 1.6015834 1.6938329 1.7195025 1.7885938 1.8243752 1.9127367 1.9374634 1.9628973 1.9768195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1195.662 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.60000 0.66000 4244 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841510 -3.3826766 -3.3823576 -3.3808912 -3.3763406 -3.3760237 -2.0033345 -2.0032867 -2.0032093 -2.0031458 -2.0030625 -2.0030232 -2.0023136 -2.0022829 -2.0021820 -2.0021058 -1.4559164 -0.4278305 -0.3783845 -0.3574488 -0.2379107 -0.1998170 0.2248664 0.2438175 0.3210096 0.3265205 0.3373951 0.3436483 0.4003201 0.4268750 0.4483632 0.4535179 0.4600035 0.4725430 0.5769395 0.6036717 0.6247609 0.6565350 0.7271716 0.8464883 0.8756427 0.8857332 0.9388879 0.9806603 1.0236327 1.0588937 1.1483928 1.1519909 1.1683618 1.1777505 1.2055363 1.2143110 1.2244632 1.2336942 1.2807317 1.2996971 1.3378417 1.3816022 1.4312872 1.4482179 1.5027736 1.5621436 1.6097494 1.6970725 1.7451666 1.7850834 1.8412120 1.9157570 1.9273485 1.9533471 1.9677121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.66000 4245 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844199 -3.3827024 -3.3823315 -3.3806241 -3.3763670 -3.3759975 -2.0033274 -2.0032747 -2.0032044 -2.0031658 -2.0030547 -2.0030170 -2.0023040 -2.0022771 -2.0021928 -2.0021065 -1.4559317 -0.4243967 -0.3795368 -0.3604185 -0.2383914 -0.1990715 0.2295802 0.2430304 0.3188964 0.3231966 0.3373488 0.3464513 0.3963690 0.4263068 0.4477415 0.4565183 0.4646787 0.4745022 0.5710686 0.5962309 0.6242063 0.6521364 0.7298820 0.8466465 0.8839561 0.8928900 0.9326966 0.9867209 1.0331849 1.0569705 1.1412297 1.1537378 1.1654782 1.1855074 1.1957582 1.2106592 1.2333248 1.2388455 1.2772777 1.2989637 1.3329228 1.3842618 1.4247570 1.4560340 1.4893750 1.5607401 1.6245931 1.6976867 1.7571477 1.7940014 1.8522200 1.9088742 1.9206681 1.9421804 1.9594932 1.9883265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.66000 4246 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846601 -3.3827257 -3.3823084 -3.3803884 -3.3763903 -3.3759749 -2.0033532 -2.0032736 -2.0032080 -2.0031704 -2.0030671 -2.0030066 -2.0023154 -2.0022880 -2.0021979 -2.0021050 -1.4559473 -0.4205092 -0.3806696 -0.3638551 -0.2388194 -0.1984360 0.2333729 0.2442416 0.3155587 0.3209264 0.3368076 0.3491455 0.3928368 0.4261246 0.4468835 0.4593564 0.4685916 0.4763801 0.5665878 0.5877603 0.6223121 0.6483445 0.7340283 0.8449053 0.8888177 0.9006838 0.9369857 0.9911062 1.0402345 1.0567090 1.1308214 1.1499027 1.1687418 1.1866430 1.1930883 1.2067462 1.2413607 1.2421626 1.2748897 1.2969003 1.3190726 1.3909020 1.4155396 1.4731809 1.4782498 1.5636550 1.6444178 1.6957382 1.7563381 1.8087116 1.8613732 1.8914113 1.9139261 1.9206323 1.9564092 1.9893150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.66000 4247 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827457 -3.3822887 -3.3801846 -3.3764096 -3.3759547 -2.0033428 -2.0032661 -2.0032058 -2.0031604 -2.0030808 -2.0030058 -2.0023085 -2.0022790 -2.0022055 -2.0020975 -1.4559622 -0.4162582 -0.3817190 -0.3676946 -0.2392064 -0.1978923 0.2349571 0.2485366 0.3108189 0.3200984 0.3357939 0.3515947 0.3897851 0.4263979 0.4457579 0.4619387 0.4714406 0.4781315 0.5640312 0.5796146 0.6180156 0.6456256 0.7397030 0.8403357 0.8929373 0.9060196 0.9521719 0.9941977 1.0405715 1.0573706 1.1262922 1.1457664 1.1679071 1.1814076 1.1956520 1.2059517 1.2404202 1.2492142 1.2750473 1.2915554 1.3092369 1.3798852 1.4232271 1.4751907 1.4873144 1.5707315 1.6670720 1.6918376 1.7540328 1.8148740 1.8563339 1.8738933 1.8981743 1.9216804 1.9519147 1.9980529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.66000 4248 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850348 -3.3827620 -3.3822726 -3.3800185 -3.3764260 -3.3759386 -2.0033392 -2.0032639 -2.0032026 -2.0031672 -2.0030924 -2.0030020 -2.0023075 -2.0023029 -2.0022108 -2.0021068 -1.4559754 -0.4117685 -0.3826284 -0.3718344 -0.2395495 -0.1974362 0.2352495 0.2547041 0.3054133 0.3201413 0.3343598 0.3536838 0.3872671 0.4271611 0.4442886 0.4641446 0.4731662 0.4796665 0.5636883 0.5725878 0.6113847 0.6440954 0.7468630 0.8319270 0.8993075 0.9122456 0.9698850 0.9987161 1.0298965 1.0610642 1.1284282 1.1421781 1.1587708 1.1803360 1.1938840 1.2084174 1.2347654 1.2547629 1.2774207 1.2856848 1.3056249 1.3643735 1.4245140 1.4868696 1.4978616 1.5818396 1.6798487 1.6973325 1.7519124 1.8117893 1.8371309 1.8444424 1.9033412 1.9356859 1.9467260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.66000 4249 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851638 -3.3827743 -3.3822602 -3.3798916 -3.3764392 -3.3759260 -2.0033446 -2.0032753 -2.0031953 -2.0031684 -2.0031018 -2.0029969 -2.0023095 -2.0023069 -2.0022106 -2.0021204 -1.4559862 -0.4072382 -0.3833484 -0.3760939 -0.2398328 -0.1970752 0.2352382 0.2613830 0.2997467 0.3208023 0.3326228 0.3553219 0.3853426 0.4283919 0.4424727 0.4658935 0.4739816 0.4808842 0.5654871 0.5671664 0.6034459 0.6433484 0.7552854 0.8209409 0.9073989 0.9205547 0.9808927 1.0089931 1.0155212 1.0655695 1.1267450 1.1381487 1.1537367 1.1788926 1.1932958 1.2066787 1.2308046 1.2575902 1.2789808 1.2860201 1.3048896 1.3494394 1.4189730 1.5026922 1.5091602 1.5969673 1.6736891 1.7200519 1.7478907 1.7978800 1.8177961 1.8270461 1.9043227 1.9423789 1.9552537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.66000 4250 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852512 -3.3827831 -3.3822520 -3.3798060 -3.3764478 -3.3759177 -2.0033450 -2.0032842 -2.0031943 -2.0031734 -2.0031069 -2.0030017 -2.0023259 -2.0023023 -2.0022141 -2.0021240 -1.4559937 -0.4030573 -0.3838334 -0.3801046 -0.2400368 -0.1968232 0.2352029 0.2677404 0.2942245 0.3218572 0.3308145 0.3564409 0.3840465 0.4299265 0.4404911 0.4671011 0.4742592 0.4817144 0.5633239 0.5692265 0.5954412 0.6429966 0.7643681 0.8094478 0.9134094 0.9327656 0.9836916 0.9935192 1.0341520 1.0692218 1.1103166 1.1336042 1.1625372 1.1770229 1.1941437 1.1985275 1.2309056 1.2580201 1.2805069 1.2883101 1.3072789 1.3360723 1.4130738 1.5081035 1.5261220 1.6155943 1.6651520 1.7340487 1.7437716 1.7831824 1.8027084 1.8206840 1.9044133 1.9410465 1.9597627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 921.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.74000 0.66000 4251 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852955 -3.3827876 -3.3822483 -3.3797633 -3.3764526 -3.3759138 -2.0033507 -2.0032873 -2.0031995 -2.0031840 -2.0031122 -2.0030258 -2.0023243 -2.0023097 -2.0022168 -2.0021284 -1.4559976 -0.4001624 -0.3839911 -0.3830040 -0.2401442 -0.1966934 0.2351867 0.2724368 0.2899900 0.3228200 0.3294591 0.3570042 0.3833950 0.4312314 0.4389309 0.4677163 0.4742984 0.4821312 0.5614522 0.5731791 0.5892166 0.6428496 0.7720350 0.8003930 0.9161828 0.9467268 0.9750071 0.9859125 1.0575809 1.0711321 1.0882429 1.1315309 1.1743410 1.1762479 1.1871417 1.1949904 1.2314708 1.2575275 1.2830231 1.2877258 1.3135387 1.3248224 1.4095815 1.5103050 1.5362402 1.6356041 1.6538797 1.7227031 1.7552082 1.7779399 1.7939712 1.8174807 1.9045794 1.9436471 1.9514490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.18000 0.68000 4252 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850859 -3.3825918 -3.3824388 -3.3799649 -3.3764496 -3.3759154 -2.0033194 -2.0032769 -2.0031924 -2.0031610 -2.0030993 -2.0030240 -2.0023149 -2.0022922 -2.0021600 -2.0021129 -1.4562631 -0.4096424 -0.3810354 -0.3726760 -0.2429251 -0.1988072 0.2250257 0.2657547 0.2956123 0.3242985 0.3322957 0.3647062 0.3837185 0.4352323 0.4481930 0.4663017 0.4674686 0.4744800 0.5689747 0.5768190 0.6317408 0.6465391 0.7821191 0.8408737 0.8696946 0.9026029 0.9427924 0.9647773 1.0094669 1.0679549 1.1090037 1.1332791 1.1466015 1.1794180 1.2033873 1.2170802 1.2480515 1.2725658 1.2808391 1.2902234 1.3229672 1.3764067 1.4039221 1.4252446 1.4663780 1.6357995 1.6974939 1.7402088 1.7866137 1.8058290 1.8422550 1.8749343 1.8875676 1.9397822 1.9689690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 758.462 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.20000 0.68000 4253 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851935 -3.3826022 -3.3824283 -3.3798584 -3.3764601 -3.3759051 -2.0032943 -2.0032784 -2.0031948 -2.0031631 -2.0031033 -2.0030242 -2.0023172 -2.0022952 -2.0021668 -2.0021119 -1.4562840 -0.4052973 -0.3815477 -0.3767795 -0.2441854 -0.1973690 0.2245932 0.2675338 0.2927418 0.3258507 0.3318383 0.3663427 0.3818625 0.4372518 0.4468145 0.4678463 0.4679221 0.4746936 0.5656942 0.5795485 0.6296376 0.6445745 0.7894800 0.8298213 0.8718526 0.9063158 0.9397929 0.9501005 1.0269357 1.0767963 1.1061886 1.1339959 1.1561427 1.1758592 1.2057647 1.2188761 1.2430867 1.2675476 1.2814045 1.2914323 1.3257331 1.3669307 1.3927026 1.4340389 1.4669603 1.6461236 1.6916916 1.7441613 1.7710590 1.8073014 1.8384479 1.8798231 1.9028432 1.9358821 1.9653811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.22000 0.68000 4254 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852586 -3.3826084 -3.3824218 -3.3797943 -3.3764666 -3.3758987 -2.0032960 -2.0032776 -2.0031938 -2.0031632 -2.0031036 -2.0030240 -2.0023145 -2.0023049 -2.0021694 -2.0021136 -1.4562969 -0.4017350 -0.3818583 -0.3802044 -0.2449632 -0.1964668 0.2242770 0.2687343 0.2908688 0.3273482 0.3311285 0.3672871 0.3807451 0.4392159 0.4454043 0.4683701 0.4688150 0.4743205 0.5634515 0.5823719 0.6271559 0.6437505 0.7975990 0.8190895 0.8743691 0.9116824 0.9306351 0.9441242 1.0410282 1.0861885 1.1025796 1.1229523 1.1709567 1.1775417 1.2034892 1.2211478 1.2324167 1.2688634 1.2814597 1.2919778 1.3299090 1.3569551 1.3851302 1.4445107 1.4653477 1.6565731 1.6883986 1.7295789 1.7749587 1.8018549 1.8377400 1.8843955 1.9198652 1.9330612 1.9627068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.24000 0.68000 4255 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852807 -3.3826102 -3.3824200 -3.3797722 -3.3764687 -3.3758966 -2.0032848 -2.0032757 -2.0031915 -2.0031619 -2.0031052 -2.0030286 -2.0023062 -2.0023003 -2.0021672 -2.0021128 -1.4563012 -0.4002213 -0.3818803 -0.3817555 -0.2452260 -0.1961597 0.2241630 0.2691616 0.2902122 0.3281325 0.3306304 0.3675880 0.3803800 0.4402254 0.4446142 0.4685899 0.4691428 0.4740660 0.5626992 0.5835427 0.6260301 0.6435589 0.8038762 0.8118844 0.8755205 0.9174851 0.9222046 0.9431646 1.0467650 1.0895937 1.1085514 1.1103376 1.1725442 1.1882562 1.1973430 1.2243580 1.2253189 1.2699097 1.2815423 1.2920143 1.3325479 1.3523658 1.3823765 1.4497826 1.4634887 1.6620290 1.6874320 1.7208268 1.7804623 1.7966210 1.8380673 1.8865087 1.9229256 1.9398984 1.9588528 1.9939633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1094.063 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.48000 0.68000 4256 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826269 -3.3824069 -3.3823141 -3.3762160 -3.3761479 -2.0033291 -2.0033086 -2.0032020 -2.0031585 -2.0030507 -2.0030406 -2.0022974 -2.0022894 -2.0021629 -2.0020907 -1.4558942 -0.4361203 -0.3745083 -0.3505866 -0.2325373 -0.2077006 0.2132633 0.2550674 0.3266816 0.3290582 0.3359966 0.3361689 0.4203745 0.4288815 0.4397644 0.4408772 0.4545704 0.4633545 0.5800914 0.6230008 0.6333889 0.6725673 0.7324055 0.8163813 0.8696532 0.9206091 0.9409111 0.9802150 0.9978755 1.0824931 1.0889235 1.1176242 1.1425019 1.1796404 1.1896457 1.2180142 1.2235293 1.2559695 1.2975863 1.3018635 1.3133819 1.3646623 1.4325820 1.5442600 1.5555548 1.6020542 1.6262305 1.6542848 1.7001439 1.7110500 1.8246692 1.9044726 1.9272882 1.9672212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.68000 4257 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827141 -3.3827130 -3.3823212 -3.3823194 -3.3761822 -3.3761815 -2.0033164 -2.0032940 -2.0032020 -2.0031586 -2.0030388 -2.0030304 -2.0022945 -2.0022888 -2.0021727 -2.0020919 -1.4558565 -0.4361705 -0.3745113 -0.3508064 -0.2335610 -0.2060037 0.2126768 0.2531462 0.3283473 0.3309433 0.3335327 0.3372364 0.4232669 0.4248623 0.4399588 0.4411890 0.4535153 0.4642455 0.5839135 0.6204442 0.6309464 0.6738145 0.7290579 0.8164934 0.8667898 0.9149752 0.9409830 0.9837672 0.9977283 1.0863141 1.0947933 1.1210131 1.1468855 1.1817380 1.1909561 1.2209276 1.2237303 1.2570761 1.2975759 1.3033936 1.3141888 1.3568852 1.4278982 1.5470174 1.5686670 1.5900671 1.6082247 1.6492422 1.6985346 1.7203685 1.8166063 1.9124213 1.9287175 1.9752420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.68000 4258 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830563 -3.3827447 -3.3822899 -3.3819781 -3.3762156 -3.3761478 -2.0033325 -2.0032929 -2.0032092 -2.0031542 -2.0030403 -2.0030352 -2.0022927 -2.0022875 -2.0021777 -2.0020956 -1.4558231 -0.4355541 -0.3747786 -0.3515782 -0.2345413 -0.2043255 0.2131479 0.2508061 0.3286983 0.3319078 0.3331516 0.3379752 0.4183838 0.4264216 0.4414419 0.4433446 0.4523779 0.4655100 0.5861266 0.6163358 0.6300396 0.6707505 0.7269351 0.8219434 0.8652169 0.9036350 0.9469811 0.9863324 0.9961801 1.0830591 1.1042248 1.1292024 1.1548703 1.1839937 1.1907718 1.2221127 1.2242727 1.2536404 1.2959337 1.3079430 1.3091819 1.3633581 1.4208710 1.5397015 1.5565904 1.5847886 1.6201291 1.6317918 1.6990242 1.7450644 1.8085104 1.9108961 1.9322649 1.9846749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.68000 4259 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833938 -3.3827770 -3.3822585 -3.3816431 -3.3762480 -3.3761152 -2.0033403 -2.0032927 -2.0032130 -2.0031467 -2.0030504 -2.0030359 -2.0022969 -2.0022860 -2.0021770 -2.0020997 -1.4557942 -0.4342815 -0.3752935 -0.3528948 -0.2353772 -0.2028011 0.2147519 0.2482606 0.3268001 0.3325581 0.3346200 0.3386728 0.4132578 0.4264318 0.4447961 0.4460018 0.4516064 0.4670334 0.5852115 0.6133521 0.6287886 0.6650087 0.7258191 0.8318418 0.8645011 0.8929520 0.9544423 0.9802277 1.0027436 1.0745337 1.1178184 1.1389814 1.1607480 1.1880656 1.1914300 1.2209641 1.2262067 1.2437290 1.2922521 1.3029296 1.3160296 1.3808691 1.4113952 1.5245640 1.5350312 1.5841855 1.6120918 1.6493465 1.7013309 1.7720414 1.8005596 1.9071602 1.9359641 1.9835541 1.9937442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1225.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.56000 0.68000 4260 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837178 -3.3828081 -3.3822278 -3.3813216 -3.3762797 -3.3760836 -2.0033331 -2.0032931 -2.0032105 -2.0031480 -2.0030466 -2.0030302 -2.0022963 -2.0022816 -2.0021781 -2.0020987 -1.4557700 -0.4323746 -0.3760200 -0.3547464 -0.2360422 -0.2014875 0.2174827 0.2457427 0.3246159 0.3314837 0.3368656 0.3396742 0.4084104 0.4256241 0.4473185 0.4487817 0.4529528 0.4687444 0.5810034 0.6113904 0.6264991 0.6589106 0.7256240 0.8433387 0.8647753 0.8866649 0.9574149 0.9761675 1.0119073 1.0663571 1.1313224 1.1465456 1.1645411 1.1833175 1.2026391 1.2190571 1.2285272 1.2299848 1.2869266 1.3008973 1.3257271 1.3962948 1.4061610 1.4972274 1.5255619 1.5814720 1.6003559 1.6784309 1.7062309 1.7932128 1.7969453 1.9055163 1.9371123 1.9740015 1.9836976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1122.854 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.58000 0.68000 4261 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840243 -3.3828378 -3.3821989 -3.3810182 -3.3763092 -3.3760540 -2.0033337 -2.0032908 -2.0032101 -2.0031458 -2.0030498 -2.0030233 -2.0023047 -2.0022758 -2.0021779 -2.0021001 -1.4557504 -0.4298668 -0.3769072 -0.3571187 -0.2365537 -0.2003905 0.2212380 0.2434866 0.3225550 0.3291629 0.3385249 0.3413778 0.4039118 0.4246978 0.4472934 0.4514746 0.4573496 0.4705781 0.5751194 0.6073465 0.6243714 0.6538150 0.7264695 0.8491581 0.8716900 0.8858872 0.9505707 0.9810619 1.0213988 1.0607157 1.1433487 1.1481364 1.1707171 1.1758137 1.2083782 1.2165569 1.2208403 1.2327398 1.2821220 1.3003060 1.3359211 1.3852136 1.4276739 1.4720295 1.5151237 1.5741448 1.6020081 1.6959913 1.7217507 1.7875733 1.8169869 1.9075928 1.9328708 1.9620984 1.9735151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.68000 4262 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843069 -3.3828654 -3.3821719 -3.3807393 -3.3763370 -3.3760266 -2.0033385 -2.0032887 -2.0032077 -2.0031673 -2.0030566 -2.0030155 -2.0023124 -2.0022860 -2.0021950 -2.0021047 -1.4557350 -0.4268032 -0.3778941 -0.3599898 -0.2369487 -0.1994875 0.2257597 0.2417793 0.3205682 0.3261119 0.3390711 0.3438506 0.3997983 0.4239456 0.4464507 0.4543165 0.4621814 0.4724635 0.5691367 0.5998317 0.6231643 0.6496004 0.7286047 0.8484644 0.8863066 0.8886831 0.9420007 0.9873865 1.0304691 1.0586105 1.1442835 1.1532807 1.1640369 1.1813913 1.1983643 1.2126274 1.2291221 1.2371446 1.2780519 1.2999270 1.3382999 1.3808272 1.4411699 1.4586250 1.5032498 1.5678252 1.6131228 1.6997306 1.7441938 1.7871923 1.8308213 1.9123634 1.9208464 1.9488465 1.9660029 1.9950071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.386 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.62000 0.68000 4263 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845621 -3.3828906 -3.3821473 -3.3804868 -3.3763617 -3.3760021 -2.0033377 -2.0032910 -2.0032053 -2.0031693 -2.0030524 -2.0030097 -2.0023087 -2.0022792 -2.0021918 -2.0021067 -1.4557233 -0.4232427 -0.3789153 -0.3633252 -0.2372664 -0.1987450 0.2303610 0.2412314 0.3181317 0.3231532 0.3388764 0.3464957 0.3961072 0.4235013 0.4454120 0.4570948 0.4665076 0.4743276 0.5640827 0.5906783 0.6212907 0.6459125 0.7322829 0.8470376 0.8917610 0.9019738 0.9383096 0.9915161 1.0384324 1.0593851 1.1368409 1.1533450 1.1636361 1.1883294 1.1899088 1.2086231 1.2375961 1.2411265 1.2753291 1.2992456 1.3269160 1.3893184 1.4285273 1.4745166 1.4916028 1.5659774 1.6300155 1.6989976 1.7552330 1.7974954 1.8411523 1.9027505 1.9164932 1.9283530 1.9566500 1.9877069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1564.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.64000 0.68000 4264 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847857 -3.3829122 -3.3821262 -3.3802670 -3.3763830 -3.3759806 -2.0033448 -2.0032870 -2.0032078 -2.0031663 -2.0030639 -2.0030136 -2.0023174 -2.0022898 -2.0021986 -2.0021069 -1.4557149 -0.4192619 -0.3799068 -0.3670726 -0.2375367 -0.1981322 0.2333257 0.2433762 0.3143609 0.3214153 0.3381118 0.3490070 0.3928726 0.4234452 0.4441896 0.4596779 0.4699309 0.4760997 0.5606411 0.5815985 0.6172905 0.6429987 0.7376353 0.8448451 0.8948736 0.9123404 0.9455507 0.9936957 1.0431592 1.0605741 1.1299400 1.1491131 1.1685660 1.1792219 1.1951202 1.2057874 1.2392645 1.2477235 1.2746585 1.2965338 1.3136078 1.3891752 1.4269821 1.4834100 1.4913204 1.5692155 1.6507713 1.6954141 1.7571345 1.8085282 1.8506713 1.8843828 1.8987433 1.9191977 1.9495129 1.9952831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.66000 0.68000 4265 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849741 -3.3829304 -3.3821081 -3.3800821 -3.3764007 -3.3759624 -2.0033446 -2.0032690 -2.0032025 -2.0031662 -2.0030601 -2.0029960 -2.0023139 -2.0022883 -2.0022005 -2.0021019 -1.4557091 -0.4149620 -0.3808110 -0.3711496 -0.2377740 -0.1976291 0.2340262 0.2485670 0.3094914 0.3208805 0.3368634 0.3512376 0.3901437 0.4238280 0.4427204 0.4619724 0.4722670 0.4777117 0.5592626 0.5735637 0.6108966 0.6410928 0.7446002 0.8397874 0.8992761 0.9188626 0.9609161 0.9964154 1.0386385 1.0634181 1.1300261 1.1463544 1.1654455 1.1738411 1.1943761 1.2078178 1.2350356 1.2549005 1.2773026 1.2900397 1.3072090 1.3755128 1.4323646 1.4869757 1.5036443 1.5775617 1.6719140 1.6918178 1.7569958 1.8112291 1.8446421 1.8587464 1.8927909 1.9241941 1.9442892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.68000 0.68000 4266 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851234 -3.3829450 -3.3820940 -3.3799352 -3.3764158 -3.3759480 -2.0033471 -2.0032770 -2.0032006 -2.0031728 -2.0030887 -2.0029865 -2.0023133 -2.0023050 -2.0022116 -2.0021052 -1.4557052 -0.4104915 -0.3815832 -0.3754184 -0.2379784 -0.1972285 0.2339688 0.2549127 0.3041615 0.3211151 0.3352438 0.3530792 0.3879730 0.4246541 0.4409751 0.4638764 0.4735693 0.4790782 0.5599644 0.5672353 0.6028798 0.6399569 0.7529115 0.8312698 0.9067202 0.9252407 0.9739244 1.0048235 1.0250599 1.0684097 1.1337861 1.1440760 1.1552489 1.1709411 1.1937758 1.2081839 1.2307431 1.2596283 1.2816408 1.2852428 1.3054788 1.3596144 1.4293780 1.5032827 1.5121692 1.5908231 1.6763617 1.7043226 1.7552626 1.8057282 1.8269758 1.8314966 1.8983014 1.9351493 1.9439514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1308.331 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.70000 0.68000 4267 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852317 -3.3829555 -3.3820836 -3.3798282 -3.3764260 -3.3759375 -2.0033420 -2.0032725 -2.0031942 -2.0031666 -2.0030891 -2.0029860 -2.0023122 -2.0022948 -2.0022081 -2.0021034 -1.4557029 -0.4061086 -0.3822289 -0.3795851 -0.2381394 -0.1969330 0.2338309 0.2611885 0.2988755 0.3218598 0.3334597 0.3544483 0.3864014 0.4258355 0.4390585 0.4653057 0.4741438 0.4801109 0.5605302 0.5649652 0.5942740 0.6392799 0.7620294 0.8208754 0.9153047 0.9333054 0.9789687 1.0049235 1.0257333 1.0730131 1.1242614 1.1425240 1.1568645 1.1669637 1.1949819 1.2022593 1.2309000 1.2612234 1.2821692 1.2896548 1.3058458 1.3446375 1.4230752 1.5175192 1.5222730 1.6085236 1.6697572 1.7252861 1.7491414 1.7911784 1.8108803 1.8179386 1.8999844 1.9359158 1.9549612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.72000 0.68000 4268 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852976 -3.3829621 -3.3820778 -3.3797646 -3.3764333 -3.3759313 -2.0033488 -2.0032886 -2.0031993 -2.0031801 -2.0030992 -2.0030023 -2.0023273 -2.0023064 -2.0022128 -2.0021248 -1.4557017 -0.4023985 -0.3836295 -0.3821621 -0.2382435 -0.1967509 0.2337434 0.2663089 0.2944374 0.3227659 0.3318922 0.3552866 0.3854473 0.4270616 0.4373351 0.4661883 0.4743070 0.4807426 0.5583913 0.5688944 0.5861248 0.6389031 0.7706277 0.8110861 0.9210680 0.9447396 0.9797781 0.9878515 1.0483361 1.0757243 1.1033907 1.1418411 1.1627526 1.1684138 1.1916295 1.1967082 1.2324876 1.2605605 1.2836090 1.2930597 1.3099572 1.3311649 1.4179673 1.5204642 1.5360651 1.6289247 1.6611095 1.7289435 1.7496207 1.7810584 1.7979711 1.8128463 1.9004713 1.9378903 1.9531072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.74000 0.68000 4269 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853201 -3.3829639 -3.3820754 -3.3797437 -3.3764353 -3.3759296 -2.0033708 -2.0032858 -2.0031940 -2.0031868 -2.0030971 -2.0029819 -2.0023412 -2.0023156 -2.0022153 -2.0021281 -1.4557013 -0.4007514 -0.3850974 -0.3824318 -0.2382797 -0.1966889 0.2337146 0.2684740 0.2925136 0.3232200 0.3312116 0.3555720 0.3851240 0.4276506 0.4365729 0.4664902 0.4743304 0.4809561 0.5574963 0.5724465 0.5813262 0.6387806 0.7748604 0.8063983 0.9228575 0.9536056 0.9751557 0.9818067 1.0671604 1.0735276 1.0882938 1.1416784 1.1618969 1.1782474 1.1819321 1.1969279 1.2335060 1.2599758 1.2848221 1.2935262 1.3167400 1.3217690 1.4160249 1.5214210 1.5410264 1.6471977 1.6489756 1.7217963 1.7570324 1.7773212 1.7930395 1.8110538 1.9006586 1.9429917 1.9459797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1090.276 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.72000 0.18000 0.70000 4270 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851263 -3.3826045 -3.3824222 -3.3799209 -3.3764730 -3.3758942 -2.0033007 -2.0032748 -2.0031983 -2.0031683 -2.0031104 -2.0030369 -2.0023086 -2.0022843 -2.0021673 -2.0021169 -1.4565571 -0.4062566 -0.3824768 -0.3733319 -0.2464104 -0.1974654 0.2267863 0.2712788 0.2917763 0.3236199 0.3302452 0.3672271 0.3810872 0.4387639 0.4501533 0.4685321 0.4688957 0.4753031 0.5680808 0.5803163 0.6326311 0.6517821 0.7852463 0.8342647 0.8732306 0.8981957 0.9462303 0.9579648 1.0130464 1.0665345 1.0973485 1.1289886 1.1454831 1.1731992 1.2038444 1.2151961 1.2471045 1.2646214 1.2814229 1.2877105 1.3218166 1.3660714 1.4096282 1.4237445 1.4726765 1.6401152 1.6935607 1.7503072 1.7739768 1.8101652 1.8327357 1.8725929 1.8799433 1.9360882 1.9735429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.20000 0.70000 4271 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852121 -3.3825957 -3.3824302 -3.3798359 -3.3764816 -3.3758852 -2.0032905 -2.0032720 -2.0031905 -2.0031640 -2.0031080 -2.0030232 -2.0023100 -2.0022987 -2.0021689 -2.0021137 -1.4565833 -0.4021759 -0.3828657 -0.3771965 -0.2475139 -0.1962659 0.2263631 0.2732602 0.2889798 0.3248958 0.3299583 0.3685969 0.3796062 0.4407608 0.4489278 0.4696396 0.4698289 0.4749939 0.5648030 0.5841920 0.6294175 0.6509690 0.7929014 0.8225914 0.8753687 0.9038210 0.9358495 0.9518244 1.0279618 1.0766743 1.0919254 1.1230057 1.1625537 1.1693914 1.2048092 1.2175424 1.2351347 1.2663159 1.2820999 1.2868542 1.3253490 1.3569142 1.4005323 1.4353778 1.4703819 1.6485314 1.6899407 1.7413716 1.7715458 1.8055609 1.8349648 1.8740232 1.8975959 1.9295679 1.9701218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.76000 0.22000 0.70000 4272 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852561 -3.3825917 -3.3824343 -3.3797924 -3.3764859 -3.3758811 -2.0032799 -2.0032715 -2.0031913 -2.0031632 -2.0031111 -2.0030325 -2.0023029 -2.0022976 -2.0021672 -2.0021149 -1.4565965 -0.3994574 -0.3829637 -0.3799091 -0.2480750 -0.1956479 0.2261199 0.2744897 0.2873284 0.3257713 0.3296508 0.3692296 0.3788961 0.4422775 0.4478959 0.4703198 0.4704907 0.4743610 0.5631192 0.5868464 0.6269898 0.6507239 0.8016726 0.8116344 0.8770709 0.9108422 0.9239939 0.9504706 1.0376801 1.0803484 1.0964249 1.1106843 1.1653018 1.1827129 1.1991584 1.2198706 1.2252165 1.2686459 1.2825314 1.2856767 1.3286790 1.3502569 1.3954396 1.4451841 1.4666595 1.6550896 1.6884355 1.7276439 1.7800652 1.7961370 1.8391674 1.8751420 1.9113836 1.9254974 1.9673145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.70000 4273 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828770 -3.3827839 -3.3822501 -3.3821579 -3.3762499 -3.3761148 -2.0033317 -2.0033165 -2.0032024 -2.0031634 -2.0030665 -2.0030412 -2.0023060 -2.0022880 -2.0021625 -2.0020972 -1.4559533 -0.4355174 -0.3747714 -0.3506732 -0.2314527 -0.2096138 0.2146294 0.2573856 0.3248727 0.3260376 0.3356929 0.3382027 0.4159471 0.4333916 0.4394568 0.4427075 0.4553653 0.4631834 0.5743765 0.6242850 0.6392094 0.6683052 0.7362770 0.8190865 0.8752600 0.9203665 0.9435045 0.9794724 0.9957769 1.0810210 1.0817098 1.1099570 1.1427407 1.1736187 1.1879811 1.2126423 1.2227189 1.2568765 1.2963514 1.3015897 1.3110305 1.3799312 1.4375273 1.5184311 1.5672894 1.6030542 1.6394712 1.6598523 1.7006583 1.7234871 1.8312998 1.8873663 1.9220661 1.9641069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.48000 0.70000 4274 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828703 -3.3825570 -3.3824769 -3.3821651 -3.3762161 -3.3761481 -2.0033305 -2.0033124 -2.0032040 -2.0031630 -2.0030460 -2.0030406 -2.0023022 -2.0022883 -2.0021682 -2.0020938 -1.4558766 -0.4360259 -0.3744493 -0.3508364 -0.2322261 -0.2079259 0.2131983 0.2551532 0.3267885 0.3286946 0.3344578 0.3380019 0.4200239 0.4280813 0.4406172 0.4412078 0.4541505 0.4635880 0.5778991 0.6223101 0.6364039 0.6700073 0.7321319 0.8185958 0.8711746 0.9165406 0.9429993 0.9829577 0.9981372 1.0843537 1.0900522 1.1134709 1.1420015 1.1767374 1.1901198 1.2180234 1.2234091 1.2558903 1.2968327 1.3028037 1.3126581 1.3699072 1.4325886 1.5428261 1.5603238 1.6003513 1.6271641 1.6554937 1.7000844 1.7104340 1.8222747 1.8968400 1.9259255 1.9701746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.70000 4275 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829016 -3.3829011 -3.3821336 -3.3821329 -3.3761815 -3.3761809 -2.0033186 -2.0032921 -2.0032049 -2.0031634 -2.0030335 -2.0030266 -2.0022925 -2.0022878 -2.0021615 -2.0020865 -1.4558038 -0.4358678 -0.3743871 -0.3515486 -0.2331362 -0.2060588 0.2127414 0.2524562 0.3288506 0.3306854 0.3322072 0.3390059 0.4221615 0.4231090 0.4414623 0.4425895 0.4526986 0.4644559 0.5804064 0.6189039 0.6345550 0.6675539 0.7292451 0.8229344 0.8684748 0.9061765 0.9487484 0.9864834 0.9977435 1.0878723 1.0966092 1.1186552 1.1470893 1.1789350 1.1918616 1.2227686 1.2236815 1.2534768 1.2963992 1.3055941 1.3118988 1.3686206 1.4255414 1.5479774 1.5704702 1.5913820 1.6067757 1.6492777 1.7000734 1.7218197 1.8135870 1.8993270 1.9281698 1.9821736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.70000 4276 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832431 -3.3829342 -3.3821018 -3.3817932 -3.3762138 -3.3761479 -2.0033191 -2.0032926 -2.0032020 -2.0031460 -2.0030375 -2.0030300 -2.0022913 -2.0022858 -2.0021647 -2.0020862 -1.4557360 -0.4350483 -0.3745842 -0.3527985 -0.2339784 -0.2042575 0.2133890 0.2495028 0.3284955 0.3319961 0.3325554 0.3398111 0.4170732 0.4237578 0.4437317 0.4449375 0.4513639 0.4656514 0.5806127 0.6158804 0.6325118 0.6620408 0.7274929 0.8318165 0.8665218 0.8955403 0.9572432 0.9825246 1.0031217 1.0808473 1.1088216 1.1278948 1.1527527 1.1851327 1.1914266 1.2223764 1.2267307 1.2466500 1.2944325 1.3043775 1.3141621 1.3799749 1.4157768 1.5414596 1.5567410 1.5872549 1.6196231 1.6318130 1.7027685 1.7449298 1.8053357 1.8981017 1.9312982 1.9875269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.70000 4277 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835753 -3.3829668 -3.3820708 -3.3814643 -3.3762458 -3.3761159 -2.0033399 -2.0032945 -2.0032113 -2.0031475 -2.0030471 -2.0030333 -2.0022966 -2.0022859 -2.0021663 -2.0020895 -1.4556741 -0.4335824 -0.3750195 -0.3545732 -0.2346627 -0.2026494 0.2151945 0.2465209 0.3262753 0.3324392 0.3347190 0.3405684 0.4120499 0.4233854 0.4463059 0.4475925 0.4513133 0.4670969 0.5778365 0.6139245 0.6291207 0.6558011 0.7267287 0.8436033 0.8642841 0.8891143 0.9644310 0.9767500 1.0116688 1.0717200 1.1219662 1.1372749 1.1561761 1.1878738 1.1969600 1.2205720 1.2286673 1.2359222 1.2896968 1.3013791 1.3225395 1.3990033 1.4041367 1.5261939 1.5362411 1.5874900 1.6120889 1.6495363 1.7062495 1.7692037 1.7978523 1.8969850 1.9340060 1.9833137 1.9930215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.70000 4278 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838912 -3.3829974 -3.3820410 -3.3811508 -3.3762767 -3.3760850 -2.0033327 -2.0032935 -2.0032086 -2.0031557 -2.0030343 -2.0030245 -2.0022915 -2.0022741 -2.0021731 -2.0020897 -1.4556185 -0.4314962 -0.3756540 -0.3568568 -0.2351716 -0.2012833 0.2181311 0.2437270 0.3241119 0.3311619 0.3373763 0.3413860 0.4074025 0.4225475 0.4465316 0.4499293 0.4548643 0.4687329 0.5728550 0.6107740 0.6251252 0.6506715 0.7270012 0.8518158 0.8666312 0.8884861 0.9601936 0.9812259 1.0204073 1.0646077 1.1344095 1.1418450 1.1622116 1.1818722 1.2079441 1.2182093 1.2216522 1.2341786 1.2842250 1.3006472 1.3330654 1.3895301 1.4229129 1.4997812 1.5267824 1.5881877 1.5993319 1.6789501 1.7110063 1.7893015 1.7931895 1.8981562 1.9341863 1.9732383 1.9809682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.70000 4279 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841866 -3.3830270 -3.3820128 -3.3808603 -3.3763064 -3.3760564 -2.0033378 -2.0032920 -2.0032095 -2.0031670 -2.0030377 -2.0030127 -2.0023152 -2.0022863 -2.0021882 -2.0021050 -1.4555695 -0.4288279 -0.3764350 -0.3596290 -0.2355294 -0.2001596 0.2220690 0.2413283 0.3220990 0.3287968 0.3396008 0.3424130 0.4031442 0.4216931 0.4454555 0.4525174 0.4596562 0.4704841 0.5670881 0.6035484 0.6227691 0.6466541 0.7285532 0.8504280 0.8804327 0.8918251 0.9515350 0.9885790 1.0285772 1.0615263 1.1409778 1.1456667 1.1667342 1.1767291 1.2027758 1.2157226 1.2246641 1.2374900 1.2796021 1.3004481 1.3406689 1.3795451 1.4446943 1.4769505 1.5165644 1.5799724 1.6039897 1.6980258 1.7233512 1.7879798 1.8077470 1.9021389 1.9289699 1.9570429 1.9735150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1229.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.60000 0.70000 4280 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844564 -3.3830535 -3.3819875 -3.3805941 -3.3763323 -3.3760302 -2.0033394 -2.0032918 -2.0032081 -2.0031685 -2.0030435 -2.0030070 -2.0023145 -2.0022830 -2.0021892 -2.0021041 -1.4555273 -0.4256280 -0.3773018 -0.3628589 -0.2357763 -0.1992504 0.2266848 0.2396206 0.3200536 0.3258767 0.3404766 0.3442887 0.3993189 0.4210453 0.4441764 0.4551265 0.4642486 0.4722859 0.5617045 0.5938052 0.6207511 0.6431394 0.7317058 0.8485614 0.8926660 0.9007614 0.9446668 0.9929420 1.0363763 1.0625716 1.1380801 1.1552418 1.1563053 1.1845774 1.1932623 1.2115565 1.2332305 1.2414662 1.2763605 1.3004260 1.3340713 1.3844714 1.4467617 1.4761919 1.5058689 1.5731233 1.6174636 1.7013907 1.7431659 1.7906236 1.8196241 1.9056125 1.9180854 1.9389375 1.9620112 1.9903289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.62000 0.70000 4281 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846963 -3.3830772 -3.3819652 -3.3803581 -3.3763554 -3.3760071 -2.0033564 -2.0032988 -2.0032113 -2.0031676 -2.0030577 -2.0030106 -2.0023160 -2.0022924 -2.0021958 -2.0021057 -1.4554918 -0.4219612 -0.3781918 -0.3665028 -0.2359537 -0.1985208 0.2309717 0.2394692 0.3173263 0.3233325 0.3401822 0.3466631 0.3959393 0.4207129 0.4427959 0.4576277 0.4681489 0.4740432 0.5575401 0.5838186 0.6170116 0.6401439 0.7366576 0.8475360 0.8971096 0.9155017 0.9438051 0.9943546 1.0431864 1.0650257 1.1336111 1.1463648 1.1635839 1.1839365 1.1925547 1.2075333 1.2370960 1.2468974 1.2749396 1.2995100 1.3196240 1.3932956 1.4364038 1.4908541 1.4989029 1.5714789 1.6354673 1.6988019 1.7548053 1.7998567 1.8307881 1.8942872 1.9104407 1.9185444 1.9481746 1.9937139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.70000 4282 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849037 -3.3830974 -3.3819457 -3.3801550 -3.3763754 -3.3759874 -2.0033491 -2.0032970 -2.0032100 -2.0031703 -2.0030614 -2.0030103 -2.0023265 -2.0022845 -2.0022021 -2.0021004 -1.4554628 -0.4179118 -0.3790464 -0.3704939 -0.2360924 -0.1979378 0.2327892 0.2427668 0.3133434 0.3219955 0.3392147 0.3489561 0.3930410 0.4207610 0.4412637 0.4599284 0.4710761 0.4756852 0.5551642 0.5747567 0.6109151 0.6379371 0.7433734 0.8454138 0.9004607 0.9254765 0.9529627 0.9954870 1.0444428 1.0674870 1.1312399 1.1420602 1.1677344 1.1755722 1.1946950 1.2071254 1.2345041 1.2544482 1.2762011 1.2952882 1.3093562 1.3874458 1.4385745 1.4910961 1.5102976 1.5756979 1.6561157 1.6941616 1.7590191 1.8059691 1.8414109 1.8732480 1.8883790 1.9192076 1.9404901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 796.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.70000 4283 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850726 -3.3831137 -3.3819296 -3.3799885 -3.3763912 -3.3759711 -2.0033395 -2.0032940 -2.0032029 -2.0031679 -2.0030624 -2.0029830 -2.0023144 -2.0023067 -2.0021996 -2.0021038 -1.4554401 -0.4135961 -0.3798231 -0.3747204 -0.2362090 -0.1974789 0.2327930 0.2484971 0.3085326 0.3216870 0.3377838 0.3509585 0.3906658 0.4212195 0.4395345 0.4619215 0.4729559 0.4771379 0.5548060 0.5673395 0.6030065 0.6364318 0.7515793 0.8401279 0.9059610 0.9317528 0.9658493 1.0007361 1.0353692 1.0721679 1.1348243 1.1406185 1.1615691 1.1701949 1.1938012 1.2087263 1.2301866 1.2611607 1.2808894 1.2881207 1.3064472 1.3726640 1.4394311 1.5005969 1.5207516 1.5861429 1.6726189 1.6941120 1.7600513 1.8054620 1.8346647 1.8449232 1.8887668 1.9248705 1.9374158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.70000 4284 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3831263 -3.3819174 -3.3798619 -3.3764039 -3.3759585 -2.0033515 -2.0032888 -2.0031998 -2.0031663 -2.0030830 -2.0029842 -2.0023174 -2.0023063 -2.0022072 -2.0021042 -1.4554233 -0.4091973 -0.3806110 -0.3788785 -0.2363063 -0.1971336 0.2325084 0.2546213 0.3035312 0.3220335 0.3360907 0.3525480 0.3888515 0.4220452 0.4376551 0.4635117 0.4739291 0.4783199 0.5556627 0.5627335 0.5942026 0.6353998 0.7607571 0.8317826 0.9142928 0.9378041 0.9731186 1.0110882 1.0236555 1.0774202 1.1342359 1.1423937 1.1531730 1.1650343 1.1947239 1.2049954 1.2296036 1.2644210 1.2840260 1.2881317 1.3059933 1.3568387 1.4339629 1.5179827 1.5273486 1.6019529 1.6720733 1.7104237 1.7573134 1.7978521 1.8187500 1.8217703 1.8941790 1.9288490 1.9448444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.70000 4285 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852892 -3.3831350 -3.3819095 -3.3797768 -3.3764125 -3.3759502 -2.0033516 -2.0032893 -2.0032031 -2.0031763 -2.0030876 -2.0029893 -2.0023331 -2.0023021 -2.0022089 -2.0021081 -1.4554123 -0.4050787 -0.3833701 -0.3806181 -0.2363787 -0.1969007 0.2322908 0.2600115 0.2990334 0.3227220 0.3344491 0.3536474 0.3876284 0.4230600 0.4358588 0.4646195 0.4743227 0.4791527 0.5546769 0.5639606 0.5853147 0.6347267 0.7699320 0.8223961 0.9227019 0.9455868 0.9754874 0.9988029 1.0393467 1.0810942 1.1176432 1.1440009 1.1564330 1.1626793 1.1943353 1.1984857 1.2319778 1.2641222 1.2842010 1.2956097 1.3071384 1.3422097 1.4277103 1.5305696 1.5343753 1.6215132 1.6659278 1.7265853 1.7500334 1.7862064 1.8049598 1.8104059 1.8961304 1.9308066 1.9519751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.70000 4286 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853335 -3.3831390 -3.3819048 -3.3797339 -3.3764171 -3.3759459 -2.0033606 -2.0032895 -2.0031915 -2.0031857 -2.0030878 -2.0029789 -2.0023452 -2.0023076 -2.0022110 -2.0021216 -1.4554069 -0.4021624 -0.3861911 -0.3809078 -0.2364178 -0.1967826 0.2321846 0.2633923 0.2961397 0.3233165 0.3333577 0.3542110 0.3870118 0.4238432 0.4346541 0.4651942 0.4744348 0.4795806 0.5532060 0.5692981 0.5770692 0.6343896 0.7767322 0.8152728 0.9273913 0.9555095 0.9765769 0.9831314 1.0619738 1.0799433 1.0989506 1.1465833 1.1525077 1.1720638 1.1855606 1.1985382 1.2341412 1.2628105 1.2857506 1.2993589 1.3117231 1.3308349 1.4238347 1.5325092 1.5431904 1.6407762 1.6585337 1.7231442 1.7551643 1.7785144 1.7954854 1.8067040 1.8967003 1.9355054 1.9481741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1005.404 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.74000 0.18000 0.72000 4287 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851551 -3.3827700 -3.3822527 -3.3798877 -3.3764953 -3.3758731 -2.0032826 -2.0032698 -2.0032021 -2.0031644 -2.0031148 -2.0030305 -2.0023105 -2.0022921 -2.0021670 -2.0021145 -1.4568578 -0.4028433 -0.3838676 -0.3738856 -0.2500250 -0.1961191 0.2284386 0.2763955 0.2888531 0.3226063 0.3285020 0.3695934 0.3786407 0.4421780 0.4520950 0.4705074 0.4707245 0.4760744 0.5666037 0.5847977 0.6326173 0.6575735 0.7876052 0.8283742 0.8769158 0.8963504 0.9421632 0.9591932 1.0152535 1.0671305 1.0826231 1.1196766 1.1515491 1.1659658 1.2038171 1.2118159 1.2380704 1.2643877 1.2801790 1.2850815 1.3206552 1.3563887 1.4175151 1.4249608 1.4782716 1.6424698 1.6913878 1.7534266 1.7674623 1.8091845 1.8256822 1.8697519 1.8739996 1.9275008 1.9793126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.20000 0.72000 4288 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852208 -3.3827639 -3.3822589 -3.3798232 -3.3765018 -3.3758669 -2.0032754 -2.0032686 -2.0032027 -2.0031647 -2.0031175 -2.0030421 -2.0023055 -2.0022982 -2.0021686 -2.0021169 -1.4568844 -0.3992962 -0.3841044 -0.3772864 -0.2509168 -0.1951942 0.2280353 0.2788406 0.2858645 0.3233990 0.3285222 0.3705827 0.3776260 0.4439372 0.4510753 0.4716241 0.4717252 0.4752760 0.5638387 0.5890405 0.6288039 0.6574750 0.7950007 0.8173028 0.8786491 0.9036481 0.9287502 0.9576744 1.0268683 1.0715592 1.0838782 1.1116724 1.1594541 1.1724366 1.2021111 1.2135932 1.2255386 1.2678653 1.2795917 1.2838029 1.3239724 1.3490309 1.4103932 1.4375977 1.4732435 1.6481062 1.6896866 1.7370909 1.7756692 1.7979667 1.8341692 1.8693719 1.8918382 1.9179988 1.9770621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.22000 0.72000 4289 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827618 -3.3822610 -3.3798015 -3.3765040 -3.3758649 -2.0032751 -2.0032705 -2.0032063 -2.0031659 -2.0031207 -2.0030365 -2.0023079 -2.0022971 -2.0021676 -2.0021174 -1.4568934 -0.3978164 -0.3841164 -0.3787863 -0.2512167 -0.1948800 0.2278892 0.2802997 0.2842187 0.3236995 0.3285227 0.3708631 0.3773314 0.4447370 0.4505644 0.4720615 0.4723867 0.4745605 0.5629091 0.5908222 0.6271250 0.6574930 0.8003770 0.8106588 0.8793982 0.9096036 0.9204014 0.9572965 1.0318827 1.0683943 1.0974651 1.0991106 1.1580399 1.1873380 1.1936112 1.2139003 1.2211878 1.2694903 1.2789594 1.2833037 1.3258107 1.3458827 1.4078492 1.4439619 1.4698336 1.6506555 1.6892029 1.7300405 1.7831237 1.7895951 1.8378503 1.8691927 1.9045876 1.9088358 1.9761796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.44000 0.72000 4290 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830308 -3.3829396 -3.3820931 -3.3820028 -3.3762833 -3.3760816 -2.0033275 -2.0033084 -2.0032038 -2.0031606 -2.0030765 -2.0030352 -2.0023026 -2.0022771 -2.0021765 -2.0021064 -1.4560505 -0.4344689 -0.3753220 -0.3508157 -0.2307659 -0.2113893 0.2167456 0.2601646 0.3222973 0.3230608 0.3347855 0.3406147 0.4115444 0.4379316 0.4395437 0.4449881 0.4562600 0.4634556 0.5693059 0.6254940 0.6445882 0.6637559 0.7410840 0.8222423 0.8822491 0.9187205 0.9461235 0.9783671 0.9921844 1.0739495 1.0817896 1.1001754 1.1429593 1.1667390 1.1860758 1.2074579 1.2218947 1.2602515 1.2951300 1.3006043 1.3098038 1.3926060 1.4431580 1.4968976 1.5804413 1.5948096 1.6309021 1.6895862 1.7005677 1.7437325 1.8392146 1.8699216 1.9146395 1.9624817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.72000 4291 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830251 -3.3826340 -3.3823994 -3.3820090 -3.3762498 -3.3761147 -2.0033327 -2.0033081 -2.0032021 -2.0031609 -2.0030564 -2.0030360 -2.0022987 -2.0022836 -2.0021663 -2.0020986 -1.4559357 -0.4354303 -0.3746921 -0.3509245 -0.2309821 -0.2100312 0.2145389 0.2576511 0.3248636 0.3256406 0.3348502 0.3393656 0.4157089 0.4321151 0.4407946 0.4429455 0.4549897 0.4633270 0.5724054 0.6239788 0.6416741 0.6656766 0.7362967 0.8211955 0.8770944 0.9172272 0.9449294 0.9817860 0.9966806 1.0778525 1.0875109 1.1060051 1.1399144 1.1717914 1.1885349 1.2119958 1.2229154 1.2582175 1.2961976 1.3022623 1.3109792 1.3839409 1.4379391 1.5184359 1.5718937 1.6010373 1.6410490 1.6614629 1.7017910 1.7213608 1.8287828 1.8800536 1.9217857 1.9659449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 659.321 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.48000 0.72000 4292 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830572 -3.3827456 -3.3822895 -3.3819790 -3.3762160 -3.3761480 -2.0033303 -2.0033111 -2.0032050 -2.0031720 -2.0030516 -2.0030378 -2.0022979 -2.0022856 -2.0021681 -2.0020979 -1.4558239 -0.4357306 -0.3743062 -0.3515809 -0.2316652 -0.2081444 0.2131826 0.2546095 0.3270681 0.3285886 0.3328796 0.3400390 0.4189468 0.4262585 0.4422405 0.4425624 0.4533144 0.4637245 0.5749627 0.6210454 0.6392942 0.6638555 0.7326638 0.8242948 0.8734518 0.9084622 0.9499862 0.9852261 0.9984302 1.0856506 1.0929547 1.1099235 1.1402115 1.1744251 1.1910597 1.2188352 1.2230631 1.2554429 1.2960783 1.3040449 1.3126539 1.3778935 1.4304125 1.5408060 1.5674397 1.5965586 1.6287581 1.6566682 1.7020537 1.7111432 1.8190762 1.8847029 1.9249814 1.9777708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.72000 4293 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830902 -3.3830897 -3.3819468 -3.3819460 -3.3761811 -3.3761806 -2.0033197 -2.0032971 -2.0032021 -2.0031471 -2.0030311 -2.0030261 -2.0022941 -2.0022878 -2.0021597 -2.0020855 -1.4557168 -0.4353680 -0.3741784 -0.3527679 -0.2324589 -0.2061279 0.2128612 0.2512529 0.3293862 0.3302437 0.3312865 0.3409959 0.4205943 0.4208060 0.4433722 0.4445652 0.4515683 0.4645414 0.5758840 0.6180565 0.6368042 0.6587036 0.7302542 0.8316168 0.8706540 0.8982579 0.9587922 0.9826964 1.0038897 1.0880875 1.0986366 1.1169977 1.1442545 1.1798392 1.1925442 1.2228956 1.2244454 1.2508710 1.2955066 1.3047924 1.3144147 1.3819330 1.4207127 1.5488418 1.5727403 1.5927537 1.6062794 1.6498547 1.7030119 1.7230095 1.8102611 1.8860825 1.9277331 1.9878298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 0.72000 4294 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831230 -3.3819153 -3.3816111 -3.3762131 -3.3761483 -2.0033268 -2.0032972 -2.0032044 -2.0031471 -2.0030350 -2.0030283 -2.0022950 -2.0022867 -2.0021638 -2.0020858 -1.4556161 -0.4343521 -0.3743039 -0.3544697 -0.2331647 -0.2042250 0.2136825 0.2478129 0.3278411 0.3319853 0.3326641 0.3418385 0.4155129 0.4209659 0.4455761 0.4468937 0.4504615 0.4656701 0.5742832 0.6159629 0.6328555 0.6523773 0.7289318 0.8422829 0.8668409 0.8921007 0.9684656 0.9766217 1.0123044 1.0790497 1.1113003 1.1268024 1.1468720 1.1898883 1.1923256 1.2218535 1.2270652 1.2434612 1.2924500 1.3021268 1.3207480 1.3967287 1.4083207 1.5442269 1.5566354 1.5904381 1.6198096 1.6325965 1.7075108 1.7430236 1.8024244 1.8866380 1.9305223 1.9882868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.72000 4295 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3831558 -3.3818850 -3.3812894 -3.3762446 -3.3761167 -2.0033302 -2.0032945 -2.0032044 -2.0031581 -2.0030412 -2.0030330 -2.0022936 -2.0022790 -2.0021743 -2.0020911 -1.4555228 -0.4327023 -0.3746574 -0.3566685 -0.2337034 -0.2025541 0.2156790 0.2445059 0.3256323 0.3321959 0.3351341 0.3426267 0.4107247 0.4203878 0.4460765 0.4489635 0.4526979 0.4670520 0.5703027 0.6135703 0.6271797 0.6472409 0.7286651 0.8531239 0.8635212 0.8921465 0.9661832 0.9816103 1.0207573 1.0704079 1.1237172 1.1334751 1.1515770 1.1870684 1.2035691 1.2196053 1.2240450 1.2387270 1.2869977 1.3008828 1.3304096 1.3940532 1.4178411 1.5288492 1.5382353 1.5909265 1.6131331 1.6504027 1.7112478 1.7639295 1.7960253 1.8882636 1.9322978 1.9831618 1.9903232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.72000 4296 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840597 -3.3831862 -3.3818560 -3.3809873 -3.3762743 -3.3760867 -2.0033376 -2.0032960 -2.0032089 -2.0031660 -2.0030324 -2.0030146 -2.0023062 -2.0022787 -2.0021763 -2.0020913 -1.4554380 -0.4304496 -0.3751973 -0.3593428 -0.2340671 -0.2011550 0.2188019 0.2415172 0.3235843 0.3308489 0.3378055 0.3433507 0.4063530 0.4195416 0.4447734 0.4512074 0.4572037 0.4686223 0.5649918 0.6071854 0.6230554 0.6434645 0.7296537 0.8526362 0.8736230 0.8964222 0.9582307 0.9908507 1.0280626 1.0656575 1.1325044 1.1371124 1.1604698 1.1797610 1.2067111 1.2185862 1.2210941 1.2400165 1.2817849 1.3008513 1.3406191 1.3808330 1.4409429 1.5036665 1.5294422 1.5952395 1.5985206 1.6799925 1.7147378 1.7818085 1.7921635 1.8919261 1.9310839 1.9693463 1.9803102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.72000 4297 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843430 -3.3832139 -3.3818295 -3.3807081 -3.3763014 -3.3760592 -2.0033383 -2.0032947 -2.0032076 -2.0031678 -2.0030243 -2.0030081 -2.0023151 -2.0022844 -2.0021742 -2.0020953 -1.4553624 -0.4276366 -0.3758702 -0.3624657 -0.2342858 -0.2000205 0.2228942 0.2390269 0.3216536 0.3285062 0.3401457 0.3440265 0.4024151 0.4187580 0.4432147 0.4535634 0.4618872 0.4703080 0.5595175 0.5970718 0.6206555 0.6401568 0.7322430 0.8499864 0.8876557 0.9037783 0.9511693 0.9963677 1.0348122 1.0660719 1.1317419 1.1473770 1.1600077 1.1786931 1.1989006 1.2146717 1.2291475 1.2433146 1.2779467 1.3011792 1.3401184 1.3796915 1.4587099 1.4861284 1.5201426 1.5849322 1.6073563 1.6996692 1.7240688 1.7901095 1.7974033 1.8968322 1.9251581 1.9498416 1.9704959 1.9974535 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.72000 4298 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845990 -3.3832397 -3.3818057 -3.3804569 -3.3763263 -3.3760345 -2.0033532 -2.0033025 -2.0032134 -2.0031710 -2.0030407 -2.0030035 -2.0023196 -2.0022839 -2.0021795 -2.0020953 -1.4552966 -0.4243191 -0.3766170 -0.3659992 -0.2344035 -0.1991197 0.2275400 0.2373584 0.3195509 0.3257863 0.3413772 0.3452048 0.3989238 0.4182012 0.4416165 0.4558862 0.4661200 0.4720227 0.5548047 0.5862531 0.6171327 0.6371432 0.7367190 0.8491542 0.8972546 0.9157987 0.9469724 0.9973583 1.0421948 1.0693753 1.1300845 1.1470594 1.1575040 1.1864838 1.1916994 1.2104734 1.2340071 1.2479068 1.2757485 1.3012423 1.3264901 1.3911432 1.4530386 1.4938506 1.5119685 1.5782911 1.6220730 1.7014926 1.7425877 1.7940353 1.8092111 1.8979209 1.9150455 1.9293900 1.9506292 1.9950465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.62000 0.72000 4299 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848229 -3.3832619 -3.3817852 -3.3802372 -3.3763477 -3.3760129 -2.0033595 -2.0033099 -2.0032116 -2.0031719 -2.0030489 -2.0030017 -2.0023085 -2.0022875 -2.0021854 -2.0020892 -1.4552407 -0.4205684 -0.3773798 -0.3698876 -0.2344626 -0.1984138 0.2311553 0.2378921 0.3166270 0.3236346 0.3411510 0.3471211 0.3958969 0.4179651 0.4399596 0.4580909 0.4695573 0.4736747 0.5515484 0.5761854 0.6113848 0.6346986 0.7431171 0.8488909 0.9019705 0.9295710 0.9485832 0.9968594 1.0472628 1.0726318 1.1297191 1.1368993 1.1647905 1.1826171 1.1937007 1.2074562 1.2333051 1.2546133 1.2762646 1.2995704 1.3128309 1.3960375 1.4469516 1.4988229 1.5169807 1.5775826 1.6402960 1.6973644 1.7554821 1.7990111 1.8239060 1.8847993 1.8980952 1.9179056 1.9373953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 0.72000 4300 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850118 -3.3832800 -3.3817674 -3.3800528 -3.3763655 -3.3759950 -2.0033640 -2.0033005 -2.0032044 -2.0031749 -2.0030583 -2.0029891 -2.0023244 -2.0023149 -2.0021894 -2.0020992 -1.4551950 -0.4164787 -0.3781175 -0.3740381 -0.2344951 -0.1978678 0.2317061 0.2423350 0.3126112 0.3226068 0.3400854 0.3491240 0.3933611 0.4180953 0.4381903 0.4600887 0.4720172 0.4751670 0.5501370 0.5676231 0.6037164 0.6328497 0.7511751 0.8468046 0.9061364 0.9383467 0.9577293 0.9991014 1.0438458 1.0767026 1.1301489 1.1345660 1.1657203 1.1759429 1.1938129 1.2082495 1.2289999 1.2621485 1.2794243 1.2928440 1.3076267 1.3864628 1.4485408 1.5015866 1.5291438 1.5837307 1.6593167 1.6932150 1.7613736 1.8005897 1.8349592 1.8600559 1.8823217 1.9192244 1.9316424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.72000 4301 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851610 -3.3832947 -3.3817532 -3.3799056 -3.3763795 -3.3759802 -2.0033505 -2.0032930 -2.0031981 -2.0031656 -2.0030570 -2.0029815 -2.0023178 -2.0023082 -2.0021862 -2.0020939 -1.4551595 -0.4121866 -0.3791178 -0.3779909 -0.2345186 -0.1974567 0.2312676 0.2481542 0.3080423 0.3224477 0.3385974 0.3508611 0.3913548 0.4185844 0.4363162 0.4617741 0.4735151 0.4764336 0.5503672 0.5613597 0.5949715 0.6314595 0.7603901 0.8413949 0.9127810 0.9438611 0.9665873 1.0077851 1.0324768 1.0822071 1.1292496 1.1402965 1.1555888 1.1715021 1.1942926 1.2069226 1.2275885 1.2674683 1.2854986 1.2868168 1.3072611 1.3712885 1.4453347 1.5147400 1.5372347 1.5967128 1.6697675 1.6984051 1.7625329 1.7978659 1.8266791 1.8338981 1.8856484 1.9215497 1.9343959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.72000 4302 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852697 -3.3833055 -3.3817435 -3.3797995 -3.3763897 -3.3759699 -2.0033529 -2.0032942 -2.0032021 -2.0031699 -2.0030789 -2.0029870 -2.0023361 -2.0023035 -2.0021975 -2.0020953 -1.4551342 -0.4079312 -0.3828394 -0.3790196 -0.2345390 -0.1971671 0.2308560 0.2536718 0.3036267 0.3227974 0.3370030 0.3521804 0.3899009 0.4193330 0.4344746 0.4630535 0.4742650 0.4774054 0.5503729 0.5593734 0.5859658 0.6304517 0.7699579 0.8335007 0.9214331 0.9494376 0.9706674 1.0085730 1.0329482 1.0867249 1.1267580 1.1358143 1.1540308 1.1668205 1.1951213 1.2012270 1.2300615 1.2679320 1.2850078 1.2944481 1.3079061 1.3558333 1.4387067 1.5308312 1.5417261 1.6145521 1.6677942 1.7146393 1.7578485 1.7901902 1.8123101 1.8143321 1.8910556 1.9231955 1.9448892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 0.72000 4303 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853351 -3.3833116 -3.3817371 -3.3797350 -3.3763962 -3.3759636 -2.0033507 -2.0033040 -2.0031916 -2.0031768 -2.0030759 -2.0029637 -2.0023344 -2.0022976 -2.0021956 -2.0020944 -1.4551190 -0.4042655 -0.3864834 -0.3793468 -0.2345539 -0.1969935 0.2306099 0.2578019 0.3002285 0.3233003 0.3357128 0.3530063 0.3890211 0.4200864 0.4330125 0.4638602 0.4745462 0.4780251 0.5488938 0.5626976 0.5774096 0.6298319 0.7782911 0.8257031 0.9286895 0.9570279 0.9724513 0.9932794 1.0532469 1.0874258 1.1118912 1.1325377 1.1608917 1.1661716 1.1892328 1.2000670 1.2334370 1.2659824 1.2866692 1.3028132 1.3092453 1.3427879 1.4331545 1.5421255 1.5446665 1.6334602 1.6642468 1.7230597 1.7534519 1.7824297 1.8002415 1.8050738 1.8931602 1.9272358 1.9491366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.72000 4304 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853579 -3.3833138 -3.3817350 -3.3797145 -3.3763982 -3.3759620 -2.0033771 -2.0032943 -2.0031960 -2.0031787 -2.0030754 -2.0029563 -2.0023501 -2.0023086 -2.0021981 -2.0020871 -1.4551139 -0.4026011 -0.3881460 -0.3794524 -0.2345598 -0.1969357 0.2305282 0.2593821 0.2989020 0.3235420 0.3351983 0.3532852 0.3887196 0.4204200 0.4324280 0.4641317 0.4746079 0.4782372 0.5481416 0.5672300 0.5713674 0.6296204 0.7820023 0.8220906 0.9313215 0.9631673 0.9740905 0.9827413 1.0721534 1.0781633 1.1034810 1.1326172 1.1603392 1.1719558 1.1828891 1.2002599 1.2345935 1.2647806 1.2875116 1.3061004 1.3112213 1.3364952 1.4310078 1.5441251 1.5476425 1.6430538 1.6624887 1.7192849 1.7583279 1.7770836 1.7951177 1.8025613 1.8935741 1.9305246 1.9474287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.18000 0.74000 4305 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851743 -3.3829350 -3.3820846 -3.3798649 -3.3765164 -3.3758537 -2.0032805 -2.0032668 -2.0032060 -2.0031672 -2.0031267 -2.0030428 -2.0023129 -2.0022998 -2.0021717 -2.0021194 -1.4571603 -0.3995387 -0.3851658 -0.3742509 -0.2537194 -0.1947941 0.2298242 0.2795134 0.2885697 0.3211566 0.3271574 0.3715764 0.3765610 0.4453283 0.4539153 0.4723773 0.4728328 0.4768728 0.5650383 0.5897588 0.6319665 0.6636071 0.7883709 0.8242109 0.8800990 0.8974410 0.9349125 0.9640410 1.0159185 1.0643052 1.0720952 1.1098699 1.1556316 1.1614537 1.2020644 1.2064191 1.2269305 1.2665739 1.2759845 1.2842834 1.3191778 1.3482423 1.4254810 1.4287455 1.4827218 1.6423995 1.6909989 1.7467560 1.7708763 1.7990187 1.8235356 1.8671678 1.8706940 1.9165519 1.9869275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.20000 0.74000 4306 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852185 -3.3829308 -3.3820887 -3.3798213 -3.3765207 -3.3758498 -2.0032710 -2.0032659 -2.0032085 -2.0031676 -2.0031259 -2.0030465 -2.0023075 -2.0022943 -2.0021687 -2.0021193 -1.4571826 -0.3968828 -0.3852424 -0.3768596 -0.2543527 -0.1941674 0.2294786 0.2813514 0.2864378 0.3215021 0.3273960 0.3719852 0.3761871 0.4466331 0.4531851 0.4735132 0.4738957 0.4756216 0.5630218 0.5936762 0.6282642 0.6638441 0.7938042 0.8160022 0.8813535 0.9053342 0.9228144 0.9636490 1.0241756 1.0571374 1.0865611 1.1006158 1.1520495 1.1797398 1.1967035 1.2054655 1.2195041 1.2700001 1.2735988 1.2838132 1.3216368 1.3434103 1.4213398 1.4392464 1.4765431 1.6451504 1.6906426 1.7351194 1.7791846 1.7882932 1.8295446 1.8689132 1.8869650 1.9037368 1.9862236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42000 0.74000 4307 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831823 -3.3830936 -3.3819378 -3.3818500 -3.3763168 -3.3760490 -2.0033274 -2.0033061 -2.0032035 -2.0031614 -2.0030818 -2.0030337 -2.0023011 -2.0022747 -2.0021744 -2.0021085 -1.4561842 -0.4329833 -0.3761355 -0.3510118 -0.2309560 -0.2125265 0.2195030 0.2633500 0.3180058 0.3213360 0.3335203 0.3431206 0.4071976 0.4399847 0.4424642 0.4476436 0.4572287 0.4641118 0.5650001 0.6263249 0.6495321 0.6594207 0.7465222 0.8257990 0.8903537 0.9152675 0.9487207 0.9763634 0.9885748 1.0693154 1.0826945 1.0895800 1.1385721 1.1589536 1.1828248 1.2070706 1.2204500 1.2641245 1.2942000 1.2987395 1.3095992 1.3968612 1.4505992 1.4844593 1.5753607 1.5944468 1.6333987 1.6998633 1.7153367 1.7667724 1.8480931 1.8523001 1.9068070 1.9617661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.44000 0.74000 4308 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827907 -3.3822416 -3.3818559 -3.3762830 -3.3760817 -2.0033265 -2.0033082 -2.0031994 -2.0031604 -2.0030683 -2.0030313 -2.0023008 -2.0022755 -2.0021761 -2.0021040 -1.4560329 -0.4343887 -0.3752234 -0.3510697 -0.2301459 -0.2119820 0.2166168 0.2606204 0.3215810 0.3232212 0.3343348 0.3413983 0.4113813 0.4355739 0.4419682 0.4451586 0.4559477 0.4634742 0.5675637 0.6254643 0.6465005 0.6612081 0.7413554 0.8242770 0.8842724 0.9166081 0.9467510 0.9799028 0.9942387 1.0707486 1.0856819 1.0980736 1.1364378 1.1673800 1.1864095 1.2068290 1.2219305 1.2620521 1.2951673 1.3009986 1.3100326 1.3953855 1.4439365 1.4977088 1.5844832 1.5942847 1.6323605 1.6899442 1.7029274 1.7417358 1.8362593 1.8627353 1.9157709 1.9630707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1195.662 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.46000 0.74000 4309 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832100 -3.3825879 -3.3824470 -3.3818255 -3.3762496 -3.3761150 -2.0033313 -2.0033120 -2.0032079 -2.0031744 -2.0030571 -2.0030426 -2.0023004 -2.0022836 -2.0021779 -2.0021059 -1.4558830 -0.4351426 -0.3745291 -0.3516742 -0.2302727 -0.2104173 0.2144201 0.2572676 0.3245471 0.3259702 0.3334430 0.3413441 0.4149224 0.4296918 0.4432874 0.4437581 0.4541557 0.4633665 0.5699879 0.6229687 0.6437467 0.6599403 0.7370962 0.8261704 0.8797855 0.9102852 0.9507039 0.9829306 0.9982776 1.0762825 1.0922216 1.1042389 1.1334461 1.1722944 1.1895256 1.2125720 1.2225581 1.2593834 1.2953992 1.3028455 1.3122441 1.3890320 1.4361361 1.5179904 1.5778655 1.5968462 1.6427381 1.6631027 1.7072130 1.7192078 1.8252653 1.8687462 1.9213792 1.9731378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1257.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.48000 0.74000 4310 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832438 -3.3829346 -3.3821014 -3.3817932 -3.3762145 -3.3761479 -2.0033236 -2.0033068 -2.0031956 -2.0031487 -2.0030349 -2.0030331 -2.0022927 -2.0022822 -2.0021641 -2.0020937 -1.4557369 -0.4352375 -0.3740806 -0.3528034 -0.2308615 -0.2083530 0.2131497 0.2535186 0.3270514 0.3289609 0.3316074 0.3421804 0.4173215 0.4240486 0.4437633 0.4449645 0.4521197 0.4637380 0.5713248 0.6200384 0.6410781 0.6552176 0.7340268 0.8317235 0.8763169 0.9009890 0.9594431 0.9812852 1.0043813 1.0865739 1.0950726 1.1072572 1.1357085 1.1765137 1.1923033 1.2198571 1.2230236 1.2557413 1.2957210 1.3043801 1.3152137 1.3872425 1.4260602 1.5396105 1.5749275 1.5921721 1.6308120 1.6580251 1.7035045 1.7146320 1.8155218 1.8720585 1.9247320 1.9855576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.74000 4311 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832782 -3.3832769 -3.3817622 -3.3817618 -3.3761812 -3.3761808 -2.0033423 -2.0033090 -2.0032044 -2.0031491 -2.0030343 -2.0030273 -2.0022943 -2.0022893 -2.0021589 -2.0020952 -1.4555969 -0.4346764 -0.3738880 -0.3544378 -0.2315378 -0.2062124 0.2129654 0.2496233 0.3289851 0.3296180 0.3318063 0.3431107 0.4182131 0.4188344 0.4452598 0.4468058 0.4503195 0.4644951 0.5706347 0.6177115 0.6371509 0.6487621 0.7321247 0.8404942 0.8714041 0.8954627 0.9702865 0.9756313 1.0130391 1.0865964 1.0998512 1.1163428 1.1377441 1.1856301 1.1929330 1.2223467 1.2243900 1.2504907 1.2943004 1.3027988 1.3200613 1.3956252 1.4136448 1.5501443 1.5736360 1.5950642 1.6073518 1.6509835 1.7058722 1.7239535 1.8070412 1.8744211 1.9275127 1.9903738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.74000 4312 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836097 -3.3833110 -3.3817310 -3.3814329 -3.3762127 -3.3761485 -2.0033298 -2.0033051 -2.0032039 -2.0031633 -2.0030308 -2.0030240 -2.0022957 -2.0022900 -2.0021743 -2.0020869 -1.4554650 -0.4334728 -0.3739412 -0.3565561 -0.2321096 -0.2042330 0.2139541 0.2458095 0.3270064 0.3315206 0.3336352 0.3439760 0.4138241 0.4181838 0.4459213 0.4486507 0.4510216 0.4655767 0.5676358 0.6156321 0.6303832 0.6437055 0.7313318 0.8512265 0.8647813 0.8963789 0.9682853 0.9823885 1.0219001 1.0772807 1.1121125 1.1247534 1.1405981 1.1905197 1.1989149 1.2209881 1.2244049 1.2456390 1.2900280 1.3012037 1.3285776 1.3988461 1.4133383 1.5479581 1.5568549 1.5936132 1.6209598 1.6342896 1.7124561 1.7390981 1.8002354 1.8773928 1.9297550 1.9881684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.74000 4313 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839261 -3.3833424 -3.3817014 -3.3811199 -3.3762427 -3.3761176 -2.0033331 -2.0032967 -2.0032007 -2.0031635 -2.0030264 -2.0030171 -2.0022914 -2.0022766 -2.0021686 -2.0020873 -1.4553427 -0.4316511 -0.3742118 -0.3591365 -0.2325097 -0.2025227 0.2161270 0.2422656 0.3250073 0.3318178 0.3358538 0.3447598 0.4093658 0.4174763 0.4444224 0.4504763 0.4549572 0.4669138 0.5629446 0.6104360 0.6240855 0.6402738 0.7317699 0.8549197 0.8676501 0.9013472 0.9612499 0.9936496 1.0291077 1.0706138 1.1219719 1.1285896 1.1495683 1.1854517 1.2076759 1.2191050 1.2214695 1.2445879 1.2845822 1.3011561 1.3393655 1.3839610 1.4353963 1.5321709 1.5417804 1.5939772 1.6155590 1.6518611 1.7156718 1.7567140 1.7954231 1.8816783 1.9300839 1.9821313 1.9873766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 849.632 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.56000 0.74000 4314 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842223 -3.3833717 -3.3816741 -3.3808294 -3.3762712 -3.3760887 -2.0033391 -2.0032989 -2.0032077 -2.0031671 -2.0030191 -2.0030100 -2.0023151 -2.0022870 -2.0021724 -2.0020959 -1.4552314 -0.4292467 -0.3746563 -0.3621535 -0.2327396 -0.2011117 0.2194137 0.2391411 0.3231325 0.3305108 0.3383213 0.3453820 0.4053358 0.4166358 0.4425488 0.4524785 0.4595254 0.4684358 0.5575840 0.6003422 0.6209544 0.6371680 0.7337752 0.8515963 0.8808763 0.9083851 0.9551219 1.0016198 1.0344043 1.0695121 1.1224907 1.1380707 1.1582599 1.1780100 1.2038061 1.2169946 1.2258236 1.2465571 1.2800187 1.3015818 1.3445004 1.3764303 1.4576465 1.5092687 1.5339726 1.5984117 1.6021199 1.6813857 1.7168996 1.7730348 1.7929096 1.8870882 1.9271956 1.9638722 1.9782346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.74000 4315 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844924 -3.3833988 -3.3816491 -3.3805637 -3.3762974 -3.3760624 -2.0033401 -2.0033049 -2.0032102 -2.0031702 -2.0030211 -2.0030037 -2.0023147 -2.0022852 -2.0021742 -2.0020950 -1.4551324 -0.4263069 -0.3752217 -0.3655732 -0.2328347 -0.1999852 0.2236260 0.2365898 0.3212974 0.3282555 0.3405119 0.3458659 0.4017632 0.4159133 0.4406871 0.4545268 0.4639270 0.4700678 0.5525189 0.5888538 0.6175851 0.6341444 0.7377102 0.8503724 0.8935367 0.9172406 0.9509625 1.0034357 1.0409140 1.0729455 1.1207629 1.1480227 1.1540260 1.1806456 1.1973589 1.2134336 1.2309993 1.2503588 1.2771644 1.3021697 1.3333591 1.3863285 1.4686499 1.4993364 1.5263417 1.5890825 1.6113614 1.7003632 1.7239885 1.7867575 1.7938417 1.8918705 1.9200678 1.9433204 1.9585057 1.9992159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.74000 4316 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847333 -3.3834229 -3.3816270 -3.3803279 -3.3763203 -3.3760389 -2.0033616 -2.0033058 -2.0032116 -2.0031702 -2.0030383 -2.0030003 -2.0023147 -2.0022948 -2.0021811 -2.0020926 -1.4550463 -0.4228930 -0.3758524 -0.3693490 -0.2328417 -0.1991073 0.2282054 0.2350139 0.3191526 0.3257824 0.3418016 0.3466127 0.3986456 0.4154398 0.4388461 0.4565384 0.4677277 0.4717255 0.5485155 0.5778698 0.6122107 0.6314857 0.7437041 0.8508829 0.9019853 0.9290116 0.9499468 1.0014255 1.0480231 1.0773384 1.1195183 1.1407753 1.1593379 1.1870927 1.1923807 1.2094722 1.2314348 1.2560448 1.2767754 1.3021281 1.3180160 1.3981472 1.4610879 1.5062354 1.5252013 1.5835415 1.6261163 1.7001272 1.7426938 1.7918746 1.8055393 1.8901048 1.9076089 1.9246375 1.9374470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 684.394 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.62000 0.74000 4317 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849403 -3.3834433 -3.3816082 -3.3801254 -3.3763400 -3.3760193 -2.0033646 -2.0033157 -2.0032071 -2.0031765 -2.0030447 -2.0029815 -2.0023150 -2.0022899 -2.0021841 -2.0020851 -1.4549739 -0.4190834 -0.3765102 -0.3733997 -0.2328044 -0.1984359 0.2305728 0.2367172 0.3161343 0.3239816 0.3417305 0.3480040 0.3960028 0.4152830 0.4369815 0.4584372 0.4706631 0.4732966 0.5461022 0.5682027 0.6048719 0.6293154 0.7515478 0.8511790 0.9067177 0.9416515 0.9529524 1.0006735 1.0497953 1.0815161 1.1183581 1.1355386 1.1650634 1.1829402 1.1940340 1.2078733 1.2276106 1.2633305 1.2789392 1.2978721 1.3091258 1.3979385 1.4579674 1.5069769 1.5365853 1.5845216 1.6435747 1.6954119 1.7568127 1.7935184 1.8223254 1.8738588 1.8879172 1.9177280 1.9274009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.74000 4318 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851098 -3.3834600 -3.3815926 -3.3799593 -3.3763559 -3.3760031 -2.0033492 -2.0033161 -2.0032012 -2.0031715 -2.0030524 -2.0029815 -2.0023215 -2.0023110 -2.0021850 -2.0020955 -1.4549156 -0.4149852 -0.3779827 -0.3767940 -0.2327547 -0.1979341 0.2301284 0.2418955 0.3122314 0.3231756 0.3407362 0.3496227 0.3938494 0.4154644 0.4350704 0.4601357 0.4726885 0.4746370 0.5454075 0.5604960 0.5963265 0.6275635 0.7607472 0.8489808 0.9118011 0.9494119 0.9601833 1.0052064 1.0423815 1.0868777 1.1170760 1.1386845 1.1609747 1.1783826 1.1940199 1.2077678 1.2247602 1.2700673 1.2835971 1.2897712 1.3084607 1.3861876 1.4566150 1.5140811 1.5465691 1.5932280 1.6595598 1.6937283 1.7634809 1.7932169 1.8308230 1.8479604 1.8780470 1.9162042 1.9268382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1063.684 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.66000 0.74000 4319 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834726 -3.3815802 -3.3798327 -3.3763678 -3.3759905 -2.0033553 -2.0033092 -2.0031979 -2.0031685 -2.0030501 -2.0029777 -2.0023201 -2.0023062 -2.0021835 -2.0020925 -1.4548716 -0.4107656 -0.3821692 -0.3774331 -0.2327116 -0.1975740 0.2294636 0.2473865 0.3080811 0.3230727 0.3393739 0.3510436 0.3922126 0.4159357 0.4331897 0.4615271 0.4739318 0.4756489 0.5455751 0.5558890 0.5874236 0.6261999 0.7705829 0.8435861 0.9191892 0.9539601 0.9662951 1.0123699 1.0340770 1.0921291 1.1166668 1.1428827 1.1500246 1.1749585 1.1948437 1.2036069 1.2271523 1.2718625 1.2857258 1.2921509 1.3102059 1.3710412 1.4506863 1.5283011 1.5518728 1.6085805 1.6657169 1.7027373 1.7638740 1.7896781 1.8200366 1.8254306 1.8834012 1.9161750 1.9346388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.74000 4320 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853263 -3.3834812 -3.3815720 -3.3797475 -3.3763761 -3.3759821 -2.0033507 -2.0033001 -2.0031897 -2.0031718 -2.0030493 -2.0029619 -2.0023340 -2.0022987 -2.0021812 -2.0020873 -1.4548422 -0.4067602 -0.3862405 -0.3777856 -0.2326826 -0.1973402 0.2290057 0.2519820 0.3044689 0.3233226 0.3380738 0.3520687 0.3911094 0.4165419 0.4315589 0.4625209 0.4745640 0.4763454 0.5446355 0.5561511 0.5789847 0.6252547 0.7798707 0.8365393 0.9271452 0.9592805 0.9694951 1.0033604 1.0457786 1.0943229 1.1166069 1.1266870 1.1578934 1.1715572 1.1919278 1.2009856 1.2313165 1.2690968 1.2873863 1.3014478 1.3121335 1.3567426 1.4438829 1.5418727 1.5543376 1.6260695 1.6656924 1.7160298 1.7583401 1.7843177 1.8065437 1.8088953 1.8890150 1.9190661 1.9447991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 872.221 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.70000 0.74000 4321 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853707 -3.3834856 -3.3815679 -3.3797049 -3.3763804 -3.3759780 -2.0033644 -2.0032994 -2.0031910 -2.0031778 -2.0030658 -2.0029514 -2.0023521 -2.0022984 -2.0021941 -2.0020835 -1.4548275 -0.4038611 -0.3891754 -0.3779641 -0.2326688 -0.1972248 0.2287817 0.2546787 0.3022890 0.3235818 0.3372607 0.3526012 0.3905515 0.4169914 0.4305627 0.4630367 0.4747988 0.4767127 0.5433772 0.5593645 0.5724150 0.6247664 0.7862474 0.8310295 0.9320819 0.9668350 0.9711135 0.9895066 1.0663216 1.0868061 1.1126900 1.1185865 1.1665431 1.1692684 1.1850127 1.2015657 1.2338009 1.2665301 1.2889129 1.3091274 1.3132057 1.3466883 1.4395547 1.5499696 1.5550773 1.6379504 1.6679492 1.7177697 1.7581321 1.7795227 1.7965196 1.8014687 1.8911684 1.9230923 1.9483322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.18000 0.76000 4322 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851833 -3.3830982 -3.3819182 -3.3798517 -3.3765361 -3.3758357 -2.0032649 -2.0032613 -2.0032076 -2.0031685 -2.0031322 -2.0030537 -2.0023059 -2.0022928 -2.0021680 -2.0021215 -1.4574599 -0.3965424 -0.3863127 -0.3743008 -0.2574450 -0.1935124 0.2307823 0.2793077 0.2923919 0.3193675 0.3261143 0.3723303 0.3756587 0.4480811 0.4555279 0.4744677 0.4748288 0.4778699 0.5636053 0.5948648 0.6310744 0.6696138 0.7869680 0.8224799 0.8823469 0.9012806 0.9282698 0.9686880 1.0156338 1.0482872 1.0759589 1.1007292 1.1486283 1.1675276 1.1964132 1.2005688 1.2189238 1.2659675 1.2735940 1.2842024 1.3168557 1.3420276 1.4302849 1.4365156 1.4865269 1.6401166 1.6925341 1.7397555 1.7732487 1.7890513 1.8182137 1.8585141 1.8767929 1.9067829 1.9960957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.20000 0.76000 4323 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852056 -3.3830961 -3.3819203 -3.3798301 -3.3765383 -3.3758338 -2.0032671 -2.0032613 -2.0032101 -2.0031698 -2.0031313 -2.0030576 -2.0023069 -2.0022910 -2.0021697 -2.0021212 -1.4574733 -0.3951451 -0.3862732 -0.3757345 -0.2577797 -0.1931971 0.2305611 0.2796980 0.2919012 0.3194552 0.3263318 0.3721171 0.3759166 0.4487561 0.4551562 0.4751711 0.4757853 0.4767469 0.5625160 0.5974605 0.6285463 0.6698618 0.7893809 0.8185740 0.8832268 0.9068111 0.9205411 0.9687322 1.0203459 1.0429527 1.0894103 1.0911753 1.1454933 1.1853737 1.1865986 1.1981267 1.2163259 1.2665599 1.2731336 1.2840132 1.3179868 1.3398133 1.4328320 1.4381792 1.4821401 1.6407830 1.6926625 1.7347910 1.7757395 1.7847432 1.8201706 1.8631985 1.8858999 1.8960393 1.9961181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.40000 0.76000 4324 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833308 -3.3832453 -3.3817843 -3.3816988 -3.3763498 -3.3760169 -2.0033263 -2.0033020 -2.0032001 -2.0031616 -2.0030806 -2.0030261 -2.0022949 -2.0022709 -2.0021709 -2.0021080 -1.4563522 -0.4310733 -0.3771805 -0.3512577 -0.2324737 -0.2125529 0.2227673 0.2668290 0.3134285 0.3197372 0.3319720 0.3456721 0.4029319 0.4407186 0.4469736 0.4505958 0.4582723 0.4650602 0.5615884 0.6262479 0.6541134 0.6560156 0.7521789 0.8296984 0.8993156 0.9097481 0.9512703 0.9725504 0.9870139 1.0672947 1.0790528 1.0843870 1.1295160 1.1508868 1.1766592 1.2126159 1.2186003 1.2677547 1.2935463 1.2965108 1.3103043 1.3883852 1.4613580 1.4833606 1.5536983 1.6088464 1.6406821 1.6986360 1.7334075 1.7919595 1.8349499 1.8560785 1.9018986 1.9611145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.76000 4325 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833272 -3.3829459 -3.3820850 -3.3817050 -3.3763164 -3.3760492 -2.0033262 -2.0033061 -2.0031991 -2.0031612 -2.0030736 -2.0030298 -2.0022992 -2.0022732 -2.0021739 -2.0021062 -1.4561665 -0.4329093 -0.3760185 -0.3512693 -0.2302675 -0.2132062 0.2193253 0.2640103 0.3171659 0.3214704 0.3332376 0.3437403 0.4070882 0.4379635 0.4445589 0.4477672 0.4569869 0.4639988 0.5634936 0.6264902 0.6505598 0.6574082 0.7469989 0.8278054 0.8924234 0.9141872 0.9483867 0.9771242 0.9920130 1.0658062 1.0810350 1.0929730 1.1291936 1.1619002 1.1829401 1.2067147 1.2204822 1.2659349 1.2943035 1.2990745 1.3099191 1.3982409 1.4517987 1.4862141 1.5738321 1.6006513 1.6340714 1.7005096 1.7172757 1.7655439 1.8440089 1.8456964 1.9093461 1.9613104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.44000 0.76000 4326 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833596 -3.3826039 -3.3824296 -3.3816753 -3.3762828 -3.3760821 -2.0033257 -2.0033137 -2.0032049 -2.0031641 -2.0030666 -2.0030319 -2.0022976 -2.0022801 -2.0021764 -2.0021077 -1.4559801 -0.4341087 -0.3750399 -0.3518270 -0.2293004 -0.2125150 0.2163748 0.2604127 0.3208511 0.3238351 0.3333078 0.3430808 0.4108094 0.4326468 0.4449781 0.4457619 0.4551539 0.4633811 0.5656262 0.6246305 0.6472796 0.6565675 0.7423454 0.8286368 0.8871307 0.9113011 0.9506772 0.9798375 0.9977568 1.0678498 1.0866867 1.1018325 1.1256603 1.1719067 1.1871493 1.2074208 1.2216813 1.2637670 1.2948050 1.3013878 1.3117232 1.3982881 1.4424607 1.4979855 1.5839797 1.5967609 1.6343260 1.6894270 1.7107178 1.7398134 1.8322312 1.8522578 1.9170050 1.9689579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.76000 4327 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833946 -3.3827773 -3.3822581 -3.3816431 -3.3762484 -3.3761151 -2.0033270 -2.0033131 -2.0032008 -2.0031498 -2.0030534 -2.0030334 -2.0022927 -2.0022831 -2.0021737 -2.0021050 -1.4557959 -0.4346571 -0.3742844 -0.3529049 -0.2293332 -0.2107660 0.2142056 0.2562982 0.3239758 0.3268241 0.3322731 0.3435084 0.4136865 0.4270802 0.4448656 0.4461560 0.4529333 0.4632667 0.5671436 0.6218693 0.6444574 0.6523152 0.7386892 0.8324587 0.8830038 0.9035846 0.9590859 0.9789054 1.0042935 1.0759317 1.0948236 1.1015154 1.1280000 1.1761122 1.1908517 1.2141234 1.2224150 1.2608717 1.2952667 1.3033271 1.3153210 1.3947887 1.4320728 1.5176611 1.5821494 1.5942917 1.6446564 1.6648285 1.7155955 1.7170832 1.8212500 1.8568613 1.9217863 1.9819855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.080 1315.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.48000 0.76000 4328 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834291 -3.3831234 -3.3819150 -3.3816108 -3.3762138 -3.3761485 -2.0033266 -2.0033095 -2.0031955 -2.0031638 -2.0030328 -2.0030268 -2.0022920 -2.0022834 -2.0021734 -2.0020954 -1.4556170 -0.4345518 -0.3737760 -0.3544778 -0.2298251 -0.2085514 0.2130294 0.2519526 0.3265787 0.3293384 0.3312816 0.3443742 0.4153303 0.4217572 0.4454696 0.4474844 0.4506964 0.4636057 0.5671267 0.6193243 0.6413855 0.6452648 0.7362015 0.8391337 0.8770296 0.8990817 0.9702448 0.9742469 1.0131545 1.0862654 1.0934360 1.1067047 1.1307920 1.1828596 1.1931922 1.2204601 1.2226588 1.2570664 1.2950920 1.3034089 1.3201248 1.3972319 1.4194730 1.5392444 1.5790334 1.5910688 1.6331719 1.6597737 1.7024930 1.7208157 1.8119248 1.8609107 1.9249982 1.9902253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.76000 4329 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834628 -3.3834615 -3.3815803 -3.3815796 -3.3761808 -3.3761802 -2.0033382 -2.0033064 -2.0031958 -2.0031622 -2.0030263 -2.0030166 -2.0022902 -2.0022858 -2.0021686 -2.0020922 -1.4554459 -0.4338001 -0.3735196 -0.3565224 -0.2303834 -0.2063148 0.2129836 0.2476298 0.3277283 0.3296366 0.3329281 0.3452920 0.4155616 0.4169855 0.4460710 0.4489967 0.4499974 0.4643382 0.5650181 0.6171673 0.6340610 0.6404379 0.7348669 0.8481095 0.8686349 0.9009212 0.9677580 0.9829690 1.0227400 1.0824092 1.1005452 1.1167557 1.1314873 1.1916257 1.1956538 1.2218001 1.2233509 1.2528471 1.2926022 1.3018116 1.3274708 1.4036883 1.4105062 1.5522464 1.5730554 1.5990560 1.6096916 1.6527596 1.7068814 1.7254817 1.8045115 1.8654133 1.9275370 1.9906659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.76000 4330 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837871 -3.3834954 -3.3815501 -3.3812585 -3.3762114 -3.3761487 -2.0033319 -2.0033044 -2.0032005 -2.0031636 -2.0030202 -2.0030109 -2.0022914 -2.0022821 -2.0021665 -2.0020840 -1.4552850 -0.4324202 -0.3735011 -0.3590144 -0.2308249 -0.2042869 0.2141328 0.2435330 0.3262400 0.3311055 0.3348025 0.3461561 0.4120880 0.4155022 0.4444018 0.4503797 0.4530624 0.4653977 0.5610340 0.6129611 0.6257496 0.6375060 0.7347544 0.8559534 0.8642076 0.9063406 0.9616138 0.9956588 1.0308932 1.0748752 1.1115507 1.1208853 1.1383037 1.1897073 1.2055276 1.2199999 1.2224429 1.2505249 1.2875795 1.3014321 1.3377713 1.3883403 1.4293610 1.5521429 1.5581908 1.5964128 1.6230269 1.6367262 1.7168963 1.7334832 1.7992235 1.8708648 1.9285038 1.9876097 1.9993762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.54000 0.76000 4331 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840948 -3.3835263 -3.3815220 -3.3809567 -3.3762409 -3.3761188 -2.0033383 -2.0033054 -2.0032049 -2.0031692 -2.0030276 -2.0030133 -2.0023046 -2.0022827 -2.0021729 -2.0020906 -1.4551365 -0.4304407 -0.3736892 -0.3619289 -0.2310944 -0.2025630 0.2164668 0.2398171 0.3245230 0.3313589 0.3367899 0.3468901 0.4080260 0.4146782 0.4421988 0.4519475 0.4572912 0.4667162 0.5559672 0.6033879 0.6215891 0.6344759 0.7361607 0.8534537 0.8743500 0.9130861 0.9565772 1.0066429 1.0356767 1.0720141 1.1141236 1.1280930 1.1493488 1.1831720 1.2072006 1.2183331 1.2237568 1.2510353 1.2824298 1.3019212 1.3468441 1.3757902 1.4519001 1.5358156 1.5471910 1.5958104 1.6189787 1.6536430 1.7186284 1.7484025 1.7960611 1.8772304 1.9268447 1.9788056 1.9844845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 0.76000 4332 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843784 -3.3835545 -3.3814961 -3.3806783 -3.3762681 -3.3760912 -2.0033359 -2.0033133 -2.0032036 -2.0031741 -2.0030162 -2.0030050 -2.0023122 -2.0022886 -2.0021739 -2.0020956 -1.4550019 -0.4279015 -0.3740395 -0.3652344 -0.2312023 -0.2011621 0.2198920 0.2365988 0.3228419 0.3301317 0.3389598 0.3474196 0.4043953 0.4138526 0.4400324 0.4536131 0.4616738 0.4682212 0.5507385 0.5915143 0.6182873 0.6313445 0.7394970 0.8516119 0.8874738 0.9199236 0.9536490 1.0116582 1.0399708 1.0749015 1.1119713 1.1394689 1.1552304 1.1774511 1.2024008 1.2156661 1.2285099 1.2538910 1.2789130 1.3028664 1.3399617 1.3811635 1.4721000 1.5166733 1.5406690 1.5987567 1.6082447 1.6827022 1.7171808 1.7641142 1.7953500 1.8835522 1.9217228 1.9588209 1.9687950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.58000 0.76000 4333 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846349 -3.3835802 -3.3814728 -3.3804271 -3.3762925 -3.3760661 -2.0033585 -2.0033176 -2.0032112 -2.0031731 -2.0030231 -2.0030024 -2.0023201 -2.0022866 -2.0021760 -2.0020938 -1.4548829 -0.4248550 -0.3745011 -0.3688915 -0.2311891 -0.2000623 0.2241856 0.2340036 0.3210977 0.3280178 0.3408760 0.3477934 0.4012231 0.4131884 0.4379574 0.4553268 0.4656852 0.4698523 0.5461496 0.5797933 0.6132948 0.6284406 0.7449987 0.8521402 0.8990873 0.9272446 0.9536070 1.0094118 1.0474752 1.0800672 1.1100770 1.1450656 1.1531555 1.1823563 1.1971217 1.2120608 1.2298039 1.2586631 1.2777058 1.3035891 1.3240439 1.3956566 1.4768252 1.5124530 1.5367571 1.5928895 1.6150173 1.6996845 1.7237627 1.7768603 1.7987045 1.8871978 1.9127927 1.9389741 1.9436668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.76000 4334 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848590 -3.3836024 -3.3814522 -3.3802072 -3.3763138 -3.3760443 -2.0033610 -2.0033189 -2.0032068 -2.0031752 -2.0030241 -2.0029632 -2.0022993 -2.0022880 -2.0021754 -2.0020785 -1.4547805 -0.4213679 -0.3750402 -0.3728270 -0.2311038 -0.1992219 0.2284990 0.2326612 0.3189224 0.3258182 0.3420175 0.3483305 0.3985118 0.4127886 0.4359416 0.4570274 0.4689206 0.4715581 0.5428292 0.5691502 0.6063402 0.6259439 0.7525395 0.8537401 0.9064207 0.9371592 0.9560360 1.0059550 1.0531524 1.0850033 1.1084553 1.1382032 1.1609935 1.1872739 1.1938777 1.2087301 1.2266917 1.2652369 1.2792563 1.3023611 1.3114603 1.4041491 1.4705411 1.5149380 1.5433786 1.5892727 1.6289285 1.6977780 1.7434543 1.7837018 1.8093333 1.8821280 1.8977312 1.9206158 1.9282365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.62000 0.76000 4335 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3836215 -3.3814348 -3.3800237 -3.3763315 -3.3760262 -2.0033719 -2.0033133 -2.0032038 -2.0031709 -2.0030455 -2.0029791 -2.0023258 -2.0023210 -2.0021824 -2.0020959 -1.4546956 -0.4175274 -0.3771682 -0.3754062 -0.2309910 -0.1985958 0.2290833 0.2359721 0.3158999 0.3243056 0.3420506 0.3493086 0.3962629 0.4126936 0.4339500 0.4586366 0.4712155 0.4731887 0.5411107 0.5601713 0.5980715 0.6238260 0.7616514 0.8542472 0.9111685 0.9480704 0.9597800 1.0061123 1.0508681 1.0902397 1.1065788 1.1375790 1.1633233 1.1842830 1.1944166 1.2076172 1.2221496 1.2724754 1.2825449 1.2935205 1.3099500 1.3995224 1.4678665 1.5172341 1.5547722 1.5925528 1.6448870 1.6937620 1.7582169 1.7861059 1.8236368 1.8623479 1.8803300 1.9121581 1.9243773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.64000 0.76000 4336 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851979 -3.3836362 -3.3814212 -3.3798769 -3.3763454 -3.3760120 -2.0033594 -2.0033127 -2.0031986 -2.0031701 -2.0030432 -2.0029792 -2.0023234 -2.0023088 -2.0021799 -2.0020881 -1.4546289 -0.4134579 -0.3814541 -0.3759007 -0.2308822 -0.1981443 0.2281362 0.2412502 0.3122409 0.3236291 0.3412718 0.3505175 0.3944990 0.4128952 0.4320104 0.4600649 0.4727988 0.4744201 0.5407421 0.5535839 0.5893387 0.6220918 0.7716508 0.8518703 0.9169916 0.9551731 0.9647966 1.0112947 1.0422702 1.0958314 1.1057691 1.1432507 1.1540355 1.1816411 1.1946250 1.2054172 1.2227860 1.2757625 1.2863604 1.2907655 1.3123244 1.3866147 1.4632122 1.5272712 1.5614177 1.6039093 1.6577355 1.6954152 1.7649583 1.7857817 1.8271864 1.8379867 1.8750600 1.9100371 1.9273561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 0.76000 4337 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853062 -3.3836469 -3.3814106 -3.3797708 -3.3763555 -3.3760013 -2.0033532 -2.0033038 -2.0031892 -2.0031720 -2.0030392 -2.0029503 -2.0023358 -2.0022937 -2.0021791 -2.0020826 -1.4545810 -0.4093756 -0.3857081 -0.3762571 -0.2307969 -0.1978386 0.2273938 0.2460929 0.3086623 0.3234926 0.3402188 0.3515844 0.3932249 0.4133020 0.4302599 0.4611975 0.4739207 0.4750979 0.5403138 0.5507801 0.5809976 0.6207929 0.7815562 0.8467537 0.9242343 0.9594656 0.9695397 1.0107626 1.0424787 1.0994550 1.1057287 1.1373829 1.1523025 1.1792322 1.1936489 1.2019470 1.2275120 1.2722165 1.2881581 1.2992320 1.3160520 1.3719760 1.4559086 1.5405647 1.5641592 1.6190933 1.6635226 1.7058422 1.7646160 1.7829911 1.8132269 1.8193569 1.8823221 1.9117866 1.9360482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.76000 4338 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853722 -3.3836537 -3.3814046 -3.3797070 -3.3763619 -3.3759949 -2.0033619 -2.0033043 -2.0031890 -2.0031753 -2.0030417 -2.0029497 -2.0023519 -2.0022978 -2.0021810 -2.0020828 -1.4545521 -0.4057942 -0.3893910 -0.3764812 -0.2307440 -0.1976612 0.2269566 0.2495637 0.3059798 0.3235818 0.3393469 0.3522893 0.3924517 0.4137236 0.4289736 0.4619268 0.4746845 0.4753029 0.5389533 0.5519065 0.5741635 0.6199826 0.7896777 0.8410781 0.9301726 0.9654282 0.9724718 0.9985542 1.0584690 1.0960180 1.1050351 1.1239985 1.1611727 1.1766792 1.1878435 1.2024166 1.2315518 1.2680900 1.2901140 1.3077739 1.3194359 1.3595942 1.4496389 1.5509184 1.5650892 1.6307841 1.6691999 1.7144979 1.7604784 1.7810894 1.8000805 1.8053590 1.8884408 1.9150997 1.9459120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.70000 0.76000 4339 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853946 -3.3836559 -3.3814026 -3.3796848 -3.3763639 -3.3759932 -2.0033689 -2.0033044 -2.0031931 -2.0031780 -2.0030565 -2.0029483 -2.0023545 -2.0022885 -2.0021922 -2.0020843 -1.4545425 -0.4041268 -0.3910918 -0.3765579 -0.2307263 -0.1976029 0.2268132 0.2508431 0.3049697 0.3236470 0.3390094 0.3525341 0.3921958 0.4139075 0.4284877 0.4621790 0.4750731 0.4752228 0.5382488 0.5532443 0.5711592 0.6197063 0.7930783 0.8384056 0.9323082 0.9703933 0.9740285 0.9899358 1.0753122 1.0829918 1.1049575 1.1204196 1.1663610 1.1753369 1.1838098 1.2029697 1.2330429 1.2665515 1.2908433 1.3117319 1.3208113 1.3542145 1.4471989 1.5548340 1.5651628 1.6344022 1.6744381 1.7143151 1.7612816 1.7795779 1.7941694 1.8004498 1.8904181 1.9169275 1.9495167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.80000 0.18000 0.78000 4340 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851815 -3.3832586 -3.3817540 -3.3798490 -3.3765543 -3.3758189 -2.0032564 -2.0032515 -2.0032061 -2.0031562 -2.0031333 -2.0030558 -2.0023031 -2.0022850 -2.0021666 -2.0021226 -1.4577518 -0.3941462 -0.3872091 -0.3738645 -0.2611546 -0.1922923 0.2311763 0.2783349 0.2978699 0.3174347 0.3251790 0.3712236 0.3765120 0.4503233 0.4568826 0.4764527 0.4766840 0.4794392 0.5624609 0.5995978 0.6305846 0.6753668 0.7836058 0.8230491 0.8836655 0.9065553 0.9235541 0.9721755 1.0151813 1.0319367 1.0810805 1.0927560 1.1411664 1.1713464 1.1875688 1.1961522 1.2141631 1.2607476 1.2754760 1.2843649 1.3137893 1.3377316 1.4330833 1.4449705 1.4910184 1.6363189 1.6954508 1.7335353 1.7667717 1.7882470 1.8097198 1.8447162 1.8879101 1.9016078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38000 0.78000 4341 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834757 -3.3833940 -3.3816335 -3.3815519 -3.3763822 -3.3759856 -2.0033241 -2.0032977 -2.0031994 -2.0031619 -2.0030859 -2.0030248 -2.0022918 -2.0022672 -2.0021682 -2.0021098 -1.4565517 -0.4287548 -0.3784223 -0.3515502 -0.2353388 -0.2114267 0.2263756 0.2703756 0.3089482 0.3182793 0.3302170 0.3482369 0.3987496 0.4416805 0.4514445 0.4537642 0.4594083 0.4661780 0.5591726 0.6246286 0.6543262 0.6584324 0.7575387 0.8338404 0.9023334 0.9088710 0.9537533 0.9672544 0.9880816 1.0649752 1.0714746 1.0867215 1.1177307 1.1425874 1.1681589 1.2163046 1.2211082 1.2706362 1.2924214 1.2942019 1.3112759 1.3719159 1.4697062 1.4919763 1.5355836 1.6225992 1.6495451 1.6969662 1.7431303 1.8167046 1.8183749 1.8592311 1.9041162 1.9594338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.40000 0.78000 4342 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834735 -3.3830993 -3.3819299 -3.3815573 -3.3763494 -3.3760172 -2.0033248 -2.0033027 -2.0031985 -2.0031617 -2.0030788 -2.0030284 -2.0022969 -2.0022702 -2.0021715 -2.0021081 -1.4563345 -0.4310047 -0.3770468 -0.3515202 -0.2318631 -0.2131653 0.2225330 0.2677139 0.3124155 0.3198781 0.3317683 0.3462102 0.4028554 0.4395672 0.4482021 0.4506823 0.4580914 0.4648256 0.5603149 0.6264592 0.6518920 0.6570868 0.7528031 0.8317206 0.9012436 0.9095994 0.9496795 0.9736731 0.9910856 1.0636008 1.0724143 1.0921997 1.1194253 1.1544438 1.1766477 1.2124408 1.2186118 1.2693422 1.2933406 1.2968340 1.3104563 1.3888237 1.4625614 1.4859206 1.5527168 1.6147429 1.6410753 1.7002601 1.7341500 1.7915117 1.8286204 1.8515801 1.9050355 1.9598791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.42000 0.78000 4343 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835064 -3.3827611 -3.3822709 -3.3815280 -3.3763160 -3.3760499 -2.0033269 -2.0033103 -2.0032058 -2.0031663 -2.0030777 -2.0030287 -2.0022992 -2.0022752 -2.0021742 -2.0021108 -1.4561137 -0.4326372 -0.3758146 -0.3520373 -0.2293784 -0.2137855 0.2189436 0.2640022 0.3163484 0.3220465 0.3325172 0.3451726 0.4066730 0.4350974 0.4475009 0.4482268 0.4562538 0.4637534 0.5620046 0.6256778 0.6481860 0.6559525 0.7481020 0.8316974 0.8951499 0.9110054 0.9495069 0.9766613 0.9973262 1.0615400 1.0788514 1.0997913 1.1176175 1.1694466 1.1832450 1.2069320 1.2202132 1.2677065 1.2939825 1.2993894 1.3115384 1.3994906 1.4506750 1.4868512 1.5690603 1.6082117 1.6351910 1.7019935 1.7232498 1.7640415 1.8357153 1.8398480 1.9122499 1.9654249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.44000 0.78000 4344 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835412 -3.3826186 -3.3824159 -3.3814959 -3.3762813 -3.3760827 -2.0033256 -2.0033158 -2.0032025 -2.0031518 -2.0030560 -2.0030293 -2.0022975 -2.0022797 -2.0021721 -2.0021062 -1.4558929 -0.4336318 -0.3747742 -0.3530703 -0.2282412 -0.2129787 0.2159551 0.2595766 0.3201251 0.3248072 0.3323518 0.3451225 0.4098837 0.4297997 0.4465892 0.4480735 0.4539423 0.4631366 0.5635054 0.6233777 0.6446228 0.6525086 0.7440504 0.8339733 0.8902976 0.9058728 0.9570160 0.9763717 1.0038936 1.0664130 1.0877717 1.0980988 1.1232365 1.1778637 1.1881504 1.2090109 1.2213848 1.2656714 1.2946816 1.3021570 1.3150714 1.4012968 1.4387716 1.4978942 1.5780862 1.6037760 1.6368519 1.6891496 1.7212712 1.7380247 1.8275587 1.8414831 1.9186865 1.9775784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.46000 0.78000 4345 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835762 -3.3829671 -3.3820705 -3.3814640 -3.3762472 -3.3761161 -2.0033285 -2.0033170 -2.0031991 -2.0031642 -2.0030449 -2.0030284 -2.0022922 -2.0022823 -2.0021817 -2.0021059 -1.4556759 -0.4339791 -0.3739619 -0.3545899 -0.2281755 -0.2110745 0.2138315 0.2547942 0.3233179 0.3278110 0.3316862 0.3457188 0.4121105 0.4245100 0.4462904 0.4488980 0.4514338 0.4630106 0.5639356 0.6207500 0.6409607 0.6464234 0.7410232 0.8386033 0.8831501 0.9028671 0.9674784 0.9736421 1.0123321 1.0755541 1.0916749 1.0984660 1.1285670 1.1824895 1.1920141 1.2157678 1.2220662 1.2628249 1.2949237 1.3034208 1.3200710 1.4010512 1.4257961 1.5175258 1.5789954 1.5992684 1.6467396 1.6667227 1.7138974 1.7259745 1.8171321 1.8466780 1.9228263 1.9886242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 957.034 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.48000 0.78000 4346 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836106 -3.3833099 -3.3817310 -3.3814325 -3.3762129 -3.3761487 -2.0033281 -2.0033139 -2.0031979 -2.0031625 -2.0030294 -2.0030240 -2.0022912 -2.0022823 -2.0021825 -2.0020989 -1.4554659 -0.4336809 -0.3733965 -0.3565683 -0.2285683 -0.2087403 0.2127606 0.2499569 0.3258383 0.3292798 0.3322140 0.3465762 0.4131306 0.4195351 0.4465341 0.4496509 0.4500256 0.4633540 0.5625914 0.6183294 0.6352144 0.6401691 0.7391391 0.8454770 0.8734422 0.9055595 0.9658402 0.9828582 1.0222800 1.0806253 1.0905533 1.1099313 1.1282277 1.1902558 1.1947790 1.2206811 1.2224588 1.2596011 1.2940042 1.3026812 1.3268462 1.4065806 1.4119583 1.5398168 1.5763090 1.5969089 1.6357855 1.6620588 1.6994380 1.7279352 1.8089296 1.8525577 1.9257804 1.9912622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.78000 4347 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836447 -3.3836430 -3.3814026 -3.3814020 -3.3761807 -3.3761802 -2.0033499 -2.0033162 -2.0032039 -2.0031716 -2.0030204 -2.0030127 -2.0022901 -2.0022819 -2.0021680 -2.0020906 -1.4552660 -0.4327489 -0.3730786 -0.3589791 -0.2290093 -0.2064395 0.2128569 0.2452970 0.3267406 0.3296099 0.3342705 0.3474764 0.4129135 0.4151655 0.4447103 0.4508872 0.4516965 0.4641021 0.5593450 0.6145538 0.6272264 0.6361529 0.7384683 0.8536048 0.8656150 0.9111706 0.9605781 0.9963579 1.0317808 1.0749089 1.1013603 1.1172757 1.1291263 1.1921701 1.2027273 1.2209217 1.2222399 1.2568336 1.2903256 1.3018846 1.3363050 1.3937097 1.4236840 1.5549740 1.5713484 1.6040998 1.6126849 1.6549364 1.7046997 1.7280032 1.8031356 1.8593857 1.9273053 1.9896954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.78000 4348 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839608 -3.3836765 -3.3813732 -3.3810899 -3.3762104 -3.3761492 -2.0033450 -2.0033151 -2.0031997 -2.0031736 -2.0030186 -2.0030101 -2.0022902 -2.0022795 -2.0021684 -2.0020885 -1.4550790 -0.4312059 -0.3729900 -0.3617961 -0.2293248 -0.2043927 0.2141635 0.2409871 0.3257109 0.3307210 0.3360899 0.3483211 0.4103023 0.4130159 0.4421682 0.4520020 0.4553290 0.4651930 0.5547139 0.6058564 0.6224319 0.6325618 0.7392621 0.8552292 0.8690278 0.9173777 0.9566212 1.0095463 1.0378682 1.0713769 1.1094950 1.1186308 1.1395000 1.1882692 1.2084191 1.2191383 1.2230609 1.2563637 1.2851612 1.3023456 1.3471843 1.3780492 1.4446699 1.5553265 1.5616937 1.5986221 1.6257483 1.6392735 1.7194216 1.7273406 1.7995867 1.8670291 1.9263486 1.9860440 1.9956194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.78000 4349 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842570 -3.3837065 -3.3813465 -3.3808000 -3.3762388 -3.3761198 -2.0033417 -2.0033218 -2.0032006 -2.0031768 -2.0030156 -2.0030086 -2.0023129 -2.0022958 -2.0021721 -2.0020932 -1.4549073 -0.4290850 -0.3730976 -0.3649904 -0.2294722 -0.2026817 0.2166455 0.2371472 0.3242838 0.3308702 0.3378624 0.3490067 0.4067434 0.4120494 0.4396717 0.4531898 0.4594908 0.4665424 0.5495035 0.5940531 0.6191675 0.6290174 0.7419479 0.8530486 0.8809652 0.9224352 0.9552881 1.0193270 1.0399942 1.0735505 1.1074538 1.1294250 1.1498448 1.1807754 1.2058595 1.2169218 1.2266246 1.2581772 1.2810285 1.3033257 1.3461548 1.3766947 1.4671270 1.5400012 1.5545144 1.5968848 1.6228439 1.6553638 1.7196700 1.7404604 1.7981891 1.8747223 1.9219662 1.9746047 1.9779389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.56000 0.78000 4350 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845278 -3.3837333 -3.3813221 -3.3805345 -3.3762643 -3.3760939 -2.0033522 -2.0033172 -2.0032039 -2.0031748 -2.0030121 -2.0030004 -2.0023173 -2.0022887 -2.0021725 -2.0020941 -1.4547530 -0.4264302 -0.3733574 -0.3685267 -0.2294702 -0.2013137 0.2201832 0.2338633 0.3227743 0.3297182 0.3397084 0.3494752 0.4035559 0.4112303 0.4373213 0.4544880 0.4635605 0.4680910 0.5445130 0.5818914 0.6145569 0.6257291 0.7468675 0.8531992 0.8937219 0.9261186 0.9570361 1.0195855 1.0460941 1.0787694 1.1052243 1.1408348 1.1523051 1.1780832 1.2018957 1.2142647 1.2283074 1.2620156 1.2791444 1.3046921 1.3306184 1.3913177 1.4840607 1.5253349 1.5500325 1.5992856 1.6133049 1.6835951 1.7159732 1.7561790 1.7992339 1.8810136 1.9143241 1.9550927 1.9552260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.58000 0.78000 4351 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837572 -3.3813003 -3.3802986 -3.3762871 -3.3760702 -2.0033661 -2.0033177 -2.0031974 -2.0031717 -2.0030137 -2.0029675 -2.0023133 -2.0022808 -2.0021735 -2.0020822 -1.4546178 -0.4232990 -0.3737427 -0.3723377 -0.2293641 -0.2002585 0.2245146 0.2312395 0.3210876 0.3277801 0.3412982 0.3498149 0.4008157 0.4106204 0.4351045 0.4558757 0.4669933 0.4698695 0.5404123 0.5704712 0.6080104 0.6228529 0.7540024 0.8552278 0.9040540 0.9313586 0.9605945 1.0145661 1.0542938 1.0835035 1.1044149 1.1415363 1.1550594 1.1839862 1.1977354 1.2108394 1.2259749 1.2677869 1.2797604 1.3054374 1.3153611 1.4049785 1.4850264 1.5231014 1.5514474 1.5967497 1.6175913 1.6976052 1.7240688 1.7686138 1.8040687 1.8826944 1.9038375 1.9286243 1.9382322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.78000 4352 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849756 -3.3837784 -3.3812811 -3.3800968 -3.3763067 -3.3760502 -2.0033772 -2.0033226 -2.0032053 -2.0031759 -2.0030246 -2.0029643 -2.0023178 -2.0023082 -2.0021769 -2.0020907 -1.4545031 -0.4197644 -0.3765080 -0.3740600 -0.2292051 -0.1994695 0.2279067 0.2307226 0.3188820 0.3258438 0.3422349 0.3502529 0.3985219 0.4102821 0.4329858 0.4572936 0.4693938 0.4718705 0.5376834 0.5604091 0.6000643 0.6203478 0.7629399 0.8574771 0.9100994 0.9406831 0.9642184 1.0110516 1.0570906 1.0873174 1.1038658 1.1379815 1.1615125 1.1874605 1.1954761 1.2079129 1.2206765 1.2748437 1.2823687 1.2979649 1.3113952 1.4087953 1.4801224 1.5239137 1.5613785 1.5953002 1.6302297 1.6949559 1.7444538 1.7760933 1.8140165 1.8734852 1.8883681 1.9105236 1.9284108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 758.462 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.78000 4353 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851456 -3.3837950 -3.3812658 -3.3799307 -3.3763220 -3.3760336 -2.0033523 -2.0033094 -2.0031939 -2.0031637 -2.0030336 -2.0029620 -2.0023243 -2.0023081 -2.0021760 -2.0020852 -1.4544100 -0.4159240 -0.3807547 -0.3744600 -0.2290363 -0.1988977 0.2268995 0.2353537 0.3159324 0.3245385 0.3423451 0.3509654 0.3966817 0.4102339 0.4309595 0.4586732 0.4710082 0.4736178 0.5364139 0.5522797 0.5915304 0.6182287 0.7730065 0.8579127 0.9149359 0.9505034 0.9675492 1.0118305 1.0517909 1.0903878 1.1051328 1.1410007 1.1590613 1.1864037 1.1954120 1.2067067 1.2184237 1.2795308 1.2868071 1.2910229 1.3145301 1.4010430 1.4759813 1.5290878 1.5698102 1.6013211 1.6451080 1.6929239 1.7593842 1.7795385 1.8250715 1.8522198 1.8743082 1.9043807 1.9263890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.78000 4354 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852754 -3.3838081 -3.3812541 -3.3798045 -3.3763345 -3.3760215 -2.0033617 -2.0033159 -2.0031948 -2.0031707 -2.0030339 -2.0029540 -2.0023244 -2.0023026 -2.0021774 -2.0020804 -1.4543396 -0.4119279 -0.3850487 -0.3747937 -0.2288900 -0.1985024 0.2257991 0.2402548 0.3126303 0.3238997 0.3418603 0.3518125 0.3952913 0.4104249 0.4291019 0.4598892 0.4721986 0.4747105 0.5359236 0.5469765 0.5832501 0.6165508 0.7833113 0.8554625 0.9209341 0.9570684 0.9714425 1.0138136 1.0458508 1.0923487 1.1074838 1.1467601 1.1478925 1.1852470 1.1945793 1.2033585 1.2223597 1.2753348 1.2888884 1.2977482 1.3194399 1.3876516 1.4689276 1.5400417 1.5730851 1.6128111 1.6575049 1.6973558 1.7661625 1.7798565 1.8215365 1.8312288 1.8735306 1.9051971 1.9295165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.66000 0.78000 4355 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853627 -3.3838171 -3.3812461 -3.3797194 -3.3763427 -3.3760130 -2.0033573 -2.0033151 -2.0031922 -2.0031730 -2.0030336 -2.0029512 -2.0023392 -2.0022960 -2.0021775 -2.0020824 -1.4542922 -0.4080780 -0.3890905 -0.3750355 -0.2287851 -0.1982536 0.2250740 0.2442324 0.3097341 0.3236697 0.3412151 0.3525295 0.3943597 0.4107376 0.4276020 0.4608085 0.4730696 0.4752067 0.5348154 0.5455392 0.5761888 0.6153881 0.7925463 0.8510524 0.9268099 0.9626391 0.9749781 1.0067066 1.0530106 1.0937143 1.1045447 1.1341494 1.1561919 1.1832506 1.1904669 1.2029544 1.2275248 1.2697693 1.2910677 1.3067702 1.3250246 1.3741440 1.4612334 1.5511696 1.5740114 1.6228289 1.6673941 1.7071305 1.7658665 1.7794813 1.8052986 1.8152662 1.8827967 1.9082259 1.9385459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.78000 4356 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838217 -3.3812415 -3.3796769 -3.3763469 -3.3760086 -2.0033639 -2.0033092 -2.0031874 -2.0031782 -2.0030165 -2.0029455 -2.0023518 -2.0022989 -2.0021674 -2.0020817 -1.4542685 -0.4052201 -0.3920421 -0.3751625 -0.2287311 -0.1981332 0.2247194 0.2464981 0.3080170 0.3236214 0.3407846 0.3529304 0.3938890 0.4109789 0.4267382 0.4613068 0.4735730 0.4753270 0.5335834 0.5463305 0.5717701 0.6147925 0.7985068 0.8473313 0.9301282 0.9692914 0.9772013 0.9955569 1.0694215 1.0911930 1.0945213 1.1293930 1.1631824 1.1812947 1.1855869 1.2038555 1.2310248 1.2663704 1.2922597 1.3135615 1.3289416 1.3648902 1.4562747 1.5580333 1.5740299 1.6273536 1.6769177 1.7123347 1.7638959 1.7808595 1.7941616 1.8036070 1.8895630 1.9099691 1.9490555 1.9993417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.82000 0.18000 0.80000 4357 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851689 -3.3834160 -3.3815929 -3.3798567 -3.3765709 -3.3758034 -2.0032468 -2.0032377 -2.0032017 -2.0031459 -2.0031340 -2.0030522 -2.0022996 -2.0022796 -2.0021637 -2.0021240 -1.4580316 -0.3927008 -0.3877017 -0.3727745 -0.2648013 -0.1911491 0.2309418 0.2778928 0.3037220 0.3155036 0.3242199 0.3697316 0.3775918 0.4519973 0.4579752 0.4779866 0.4783800 0.4818472 0.5617320 0.6030928 0.6315036 0.6806841 0.7789912 0.8252497 0.8838295 0.9109130 0.9225379 0.9742554 1.0147835 1.0170420 1.0845732 1.0872001 1.1350936 1.1636166 1.1865252 1.1923250 1.2110157 1.2549332 1.2777963 1.2847550 1.3097957 1.3348636 1.4324806 1.4538044 1.4976729 1.6320977 1.6993573 1.7267486 1.7563118 1.7907403 1.8026766 1.8268955 1.9005657 1.9020339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1080.809 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.36000 0.80000 4358 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836177 -3.3835396 -3.3814856 -3.3814085 -3.3764133 -3.3759556 -2.0033290 -2.0032831 -2.0031956 -2.0031641 -2.0031178 -2.0030362 -2.0022954 -2.0022628 -2.0021604 -2.0021162 -1.4567796 -0.4260480 -0.3798243 -0.3518840 -0.2392097 -0.2094690 0.2301237 0.2735565 0.3051810 0.3169687 0.3283386 0.3507884 0.3946700 0.4428091 0.4558636 0.4570774 0.4606234 0.4673769 0.5578518 0.6212402 0.6546927 0.6625990 0.7620056 0.8380386 0.8937910 0.9187530 0.9561766 0.9615794 0.9912214 1.0562179 1.0726958 1.0894291 1.1047258 1.1347152 1.1577947 1.2133770 1.2300882 1.2727171 1.2910917 1.2918748 1.3125651 1.3533528 1.4672369 1.5065547 1.5282396 1.6347109 1.6587400 1.6950835 1.7459213 1.8032795 1.8363060 1.8562019 1.9149119 1.9564866 1.9969155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 0.80000 4359 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836162 -3.3832507 -3.3817768 -3.3814128 -3.3763811 -3.3759862 -2.0033211 -2.0032861 -2.0031988 -2.0031630 -2.0030935 -2.0030278 -2.0022961 -2.0022669 -2.0021573 -2.0021090 -1.4565340 -0.4286910 -0.3782739 -0.3518183 -0.2348923 -0.2118783 0.2260813 0.2715112 0.3077318 0.3184360 0.3300470 0.3487302 0.3987012 0.4409512 0.4522464 0.4538244 0.4592719 0.4658513 0.5581342 0.6246625 0.6513537 0.6603393 0.7582473 0.8359143 0.9026275 0.9107623 0.9503776 0.9703337 0.9919426 1.0625886 1.0638971 1.0926323 1.1091524 1.1457689 1.1681411 1.2161303 1.2209483 1.2720893 1.2921557 1.2945033 1.3113195 1.3720929 1.4707569 1.4946047 1.5349192 1.6281053 1.6500232 1.6993214 1.7432584 1.8087279 1.8208023 1.8554169 1.9062059 1.9575871 1.9989851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 672.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.40000 0.80000 4360 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836489 -3.3829166 -3.3821134 -3.3813840 -3.3763487 -3.3760183 -2.0033258 -2.0033072 -2.0032036 -2.0031670 -2.0030835 -2.0030259 -2.0022969 -2.0022697 -2.0021715 -2.0021117 -1.4562815 -0.4307405 -0.3768230 -0.3523015 -0.2310863 -0.2136271 0.2220015 0.2679457 0.3114450 0.3204566 0.3312474 0.3474872 0.4025564 0.4371854 0.4506275 0.4510517 0.4574336 0.4644287 0.5592411 0.6253761 0.6470629 0.6584539 0.7539528 0.8353026 0.9032671 0.9090310 0.9470936 0.9743514 0.9975333 1.0572589 1.0708537 1.0949873 1.1124725 1.1632176 1.1769366 1.2124064 1.2183574 1.2710228 1.2930238 1.2972577 1.3118857 1.3893222 1.4615156 1.4865894 1.5485333 1.6212162 1.6423998 1.7043078 1.7377655 1.7894287 1.8217868 1.8466184 1.9085978 1.9622752 1.9985760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.42000 0.80000 4361 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836835 -3.3825736 -3.3824595 -3.3813529 -3.3763142 -3.3760507 -2.0033258 -2.0033140 -2.0032035 -2.0031572 -2.0030674 -2.0030329 -2.0022961 -2.0022775 -2.0021706 -2.0021086 -1.4560263 -0.4321697 -0.3755266 -0.3532978 -0.2283087 -0.2142467 0.2183027 0.2633190 0.3155835 0.3230237 0.3318079 0.3470464 0.4059848 0.4322677 0.4488281 0.4505704 0.4550953 0.4633362 0.5605401 0.6240108 0.6425919 0.6554214 0.7498194 0.8362992 0.8976531 0.9077567 0.9523615 0.9746884 1.0036597 1.0584478 1.0806615 1.0905809 1.1219151 1.1776371 1.1839034 1.2078567 1.2197310 1.2696792 1.2937767 1.3005269 1.3148430 1.4006970 1.4473634 1.4865271 1.5621885 1.6162166 1.6375245 1.7025517 1.7335461 1.7620334 1.8270093 1.8342970 1.9153899 1.9727089 1.9996381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.44000 0.80000 4362 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837188 -3.3828087 -3.3822276 -3.3813212 -3.3762796 -3.3760840 -2.0033220 -2.0033200 -2.0031967 -2.0031635 -2.0030539 -2.0030271 -2.0022913 -2.0022791 -2.0021802 -2.0021077 -1.4557727 -0.4329629 -0.3744305 -0.3547722 -0.2269842 -0.2133665 0.2153057 0.2581325 0.3194437 0.3260086 0.3318260 0.3472663 0.4086649 0.4270860 0.4477225 0.4508875 0.4524675 0.4627208 0.5612142 0.6216189 0.6380236 0.6504295 0.7464054 0.8390554 0.8893253 0.9067909 0.9621172 0.9735461 1.0109708 1.0654189 1.0842358 1.0921792 1.1301750 1.1841333 1.1896102 1.2111257 1.2210143 1.2677835 1.2944960 1.3028647 1.3197192 1.4044228 1.4329152 1.4975416 1.5705507 1.6119477 1.6398683 1.6890177 1.7301237 1.7389158 1.8227715 1.8327130 1.9208595 1.9854760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.46000 0.80000 4363 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837540 -3.3831556 -3.3818848 -3.3812898 -3.3762459 -3.3761169 -2.0033304 -2.0033238 -2.0031983 -2.0031725 -2.0030419 -2.0030271 -2.0022934 -2.0022820 -2.0021825 -2.0021047 -1.4555247 -0.4331157 -0.3735660 -0.3566932 -0.2268141 -0.2113421 0.2132506 0.2527783 0.3226810 0.3286284 0.3319564 0.3479030 0.4103090 0.4220686 0.4473616 0.4499880 0.4516182 0.4626325 0.5604791 0.6189350 0.6329189 0.6439293 0.7440097 0.8437926 0.8787195 0.9101180 0.9629480 0.9817944 1.0202793 1.0720755 1.0816845 1.1040663 1.1318659 1.1891809 1.1940182 1.2171977 1.2217223 1.2653241 1.2944508 1.3035476 1.3263347 1.4077009 1.4175849 1.5176606 1.5729175 1.6070162 1.6489940 1.6688585 1.7101007 1.7362263 1.8136121 1.8394762 1.9246031 1.9904967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.80000 4364 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837889 -3.3834940 -3.3815507 -3.3812587 -3.3762120 -3.3761495 -2.0033316 -2.0033249 -2.0032032 -2.0031777 -2.0030294 -2.0030142 -2.0022940 -2.0022811 -2.0021842 -2.0020973 -1.4552860 -0.4326341 -0.3729475 -0.3590313 -0.2271061 -0.2089227 0.2123019 0.2475399 0.3251488 0.3292918 0.3336304 0.3487405 0.4108324 0.4174422 0.4453343 0.4507987 0.4521323 0.4630613 0.5579513 0.6150710 0.6273147 0.6375070 0.7427813 0.8503561 0.8694830 0.9156113 0.9588490 0.9957901 1.0304052 1.0692083 1.0908868 1.1157160 1.1278173 1.1928767 1.2005765 1.2203160 1.2222936 1.2630305 1.2924532 1.3027226 1.3351192 1.3999274 1.4190210 1.5409410 1.5719137 1.6041797 1.6385988 1.6648888 1.6947450 1.7344349 1.8072734 1.8475050 1.9266812 1.9899763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 794.519 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.80000 4365 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838218 -3.3838202 -3.3812293 -3.3812290 -3.3761802 -3.3761797 -2.0033540 -2.0033195 -2.0032015 -2.0031724 -2.0030090 -2.0030063 -2.0022890 -2.0022801 -2.0021633 -2.0020892 -1.4550601 -0.4315346 -0.3725710 -0.3617584 -0.2274308 -0.2065910 0.2125517 0.2426166 0.3261595 0.3295732 0.3357293 0.3496350 0.4103255 0.4134477 0.4424570 0.4525931 0.4537985 0.4639224 0.5538533 0.6073001 0.6231926 0.6321365 0.7429520 0.8555558 0.8665473 0.9209043 0.9561189 1.0102425 1.0385231 1.0662340 1.1030581 1.1177690 1.1314651 1.1917041 1.2076368 1.2199326 1.2227586 1.2619025 1.2881102 1.3027984 1.3462752 1.3826530 1.4370386 1.5584208 1.5694873 1.6089787 1.6163269 1.6571173 1.7004917 1.7304528 1.8034951 1.8564639 1.9264983 1.9878432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.80000 4366 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838529 -3.3812012 -3.3809267 -3.3762089 -3.3761496 -2.0033485 -2.0033190 -2.0031969 -2.0031744 -2.0030076 -2.0030021 -2.0022882 -2.0022781 -2.0021637 -2.0020863 -1.4548501 -0.4298440 -0.3724154 -0.3648465 -0.2276254 -0.2045562 0.2140173 0.2381475 0.3255354 0.3303500 0.3374498 0.3504660 0.4084092 0.4108827 0.4396207 0.4532469 0.4575148 0.4651090 0.5488280 0.5961693 0.6201258 0.6275425 0.7449489 0.8545739 0.8750979 0.9240235 0.9565303 1.0236407 1.0409037 1.0684044 1.1086070 1.1194054 1.1424844 1.1863498 1.2083858 1.2180905 1.2255797 1.2628401 1.2835720 1.3039450 1.3514759 1.3738152 1.4591819 1.5576647 1.5672738 1.6005828 1.6288583 1.6413550 1.7170641 1.7247537 1.8016820 1.8655916 1.9225885 1.9824516 1.9914286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.80000 4367 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844126 -3.3838820 -3.3811755 -3.3806496 -3.3762360 -3.3761213 -2.0033450 -2.0033214 -2.0031967 -2.0031753 -2.0030106 -2.0030031 -2.0023098 -2.0022924 -2.0021704 -2.0020915 -1.4546588 -0.4276000 -0.3724463 -0.3682637 -0.2276598 -0.2028847 0.2166374 0.2342213 0.3243418 0.3303721 0.3390159 0.3511299 0.4055091 0.4096650 0.4369620 0.4540137 0.4614759 0.4665383 0.5436192 0.5840188 0.6159210 0.6235583 0.7491992 0.8543331 0.8873575 0.9250344 0.9598234 1.0296002 1.0439074 1.0737957 1.1059184 1.1315123 1.1504903 1.1792175 1.2051969 1.2156649 1.2273698 1.2658448 1.2807790 1.3054919 1.3373751 1.3865225 1.4807595 1.5448458 1.5634505 1.5973107 1.6264251 1.6567343 1.7182837 1.7344762 1.8017010 1.8738133 1.9149570 1.9668791 1.9718461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.80000 4368 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846692 -3.3839076 -3.3811523 -3.3803985 -3.3762601 -3.3760959 -2.0033547 -2.0033197 -2.0031890 -2.0031696 -2.0030082 -2.0029840 -2.0023116 -2.0022879 -2.0021709 -2.0020871 -1.4544885 -0.4248510 -0.3726496 -0.3719423 -0.2275605 -0.2015713 0.2202615 0.2308969 0.3229353 0.3292861 0.3405493 0.3516031 0.4028130 0.4088284 0.4344985 0.4549635 0.4650655 0.4682442 0.5389140 0.5721223 0.6098016 0.6201719 0.7558160 0.8562603 0.8993937 0.9267161 0.9640504 1.0249879 1.0537307 1.0779258 1.1060564 1.1412614 1.1511206 1.1796611 1.2018496 1.2128584 1.2257550 1.2708502 1.2806657 1.3073165 1.3206927 1.4025957 1.4940269 1.5343737 1.5619443 1.5995336 1.6171980 1.6837639 1.7139972 1.7501706 1.8039214 1.8792495 1.9050834 1.9419789 1.9532215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.80000 4369 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848937 -3.3839295 -3.3811321 -3.3801790 -3.3762807 -3.3760741 -2.0033610 -2.0033094 -2.0031823 -2.0031663 -2.0030005 -2.0029563 -2.0023059 -2.0022898 -2.0021677 -2.0020676 -1.4543412 -0.4216594 -0.3759618 -0.3728497 -0.2273773 -0.2005775 0.2245782 0.2282650 0.3212425 0.3275290 0.3418324 0.3519681 0.4005254 0.4082662 0.4322066 0.4560865 0.4676327 0.4704105 0.5352605 0.5612101 0.6022042 0.6172219 0.7644721 0.8593280 0.9077788 0.9330018 0.9675962 1.0194244 1.0608158 1.0803963 1.1075356 1.1398760 1.1568856 1.1856426 1.1984889 1.2095454 1.2207488 1.2774699 1.2828033 1.3030537 1.3130050 1.4131041 1.4934188 1.5325544 1.5674111 1.6000201 1.6193708 1.6946597 1.7249807 1.7625703 1.8092177 1.8780795 1.8938127 1.9169794 1.9386328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.80000 4370 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850825 -3.3839488 -3.3811152 -3.3799957 -3.3762985 -3.3760563 -2.0033788 -2.0033090 -2.0031875 -2.0031655 -2.0030133 -2.0029413 -2.0023243 -2.0023052 -2.0021696 -2.0020770 -1.4542185 -0.4181052 -0.3801121 -0.3731452 -0.2271616 -0.1998515 0.2257694 0.2297918 0.3190026 0.3258084 0.3426109 0.3523817 0.3986578 0.4079836 0.4300591 0.4573131 0.4692491 0.4726231 0.5329592 0.5518382 0.5938896 0.6146815 0.7745048 0.8617932 0.9126766 0.9434634 0.9700563 1.0162041 1.0602220 1.0824253 1.1091389 1.1401766 1.1601179 1.1884133 1.1969432 1.2071944 1.2157056 1.2827815 1.2869739 1.2930362 1.3164598 1.4124833 1.4888086 1.5342954 1.5762500 1.6011961 1.6318065 1.6924443 1.7456982 1.7705745 1.8179710 1.8651199 1.8799015 1.9020869 1.9310975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 626.556 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.62000 0.80000 4371 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839642 -3.3811019 -3.3798490 -3.3763127 -3.3760417 -2.0033629 -2.0033132 -2.0031944 -2.0031687 -2.0030258 -2.0029529 -2.0023261 -2.0023024 -2.0021751 -2.0020804 -1.4541218 -0.4142999 -0.3843615 -0.3734264 -0.2269565 -0.1993425 0.2242538 0.2345708 0.3162002 0.3246153 0.3428226 0.3529208 0.3972119 0.4079621 0.4280894 0.4585498 0.4704089 0.4742387 0.5318319 0.5446570 0.5856691 0.6126078 0.7850536 0.8620571 0.9175903 0.9530686 0.9724678 1.0156449 1.0537219 1.0844513 1.1118543 1.1451459 1.1535153 1.1892481 1.1957032 1.2050243 1.2168264 1.2784769 1.2896305 1.2973283 1.3224985 1.4025972 1.4825016 1.5414149 1.5805541 1.6075062 1.6482226 1.6924678 1.7606490 1.7748697 1.8241743 1.8444984 1.8695711 1.8988590 1.9294148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.80000 4372 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853416 -3.3839754 -3.3810919 -3.3797433 -3.3763228 -3.3760311 -2.0033591 -2.0033129 -2.0031917 -2.0031705 -2.0030254 -2.0029496 -2.0023411 -2.0022958 -2.0021752 -2.0020818 -1.4540520 -0.4104347 -0.3885318 -0.3736568 -0.2267928 -0.1990074 0.2231666 0.2388325 0.3133516 0.3239488 0.3426545 0.3534873 0.3961791 0.4081276 0.4264184 0.4596421 0.4712654 0.4751511 0.5308741 0.5406518 0.5784098 0.6110721 0.7949955 0.8598745 0.9229218 0.9601326 0.9755742 1.0124462 1.0520861 1.0864433 1.1108527 1.1429369 1.1524929 1.1889082 1.1926502 1.2035226 1.2221508 1.2715501 1.2917951 1.3066188 1.3299585 1.3894044 1.4741086 1.5516236 1.5814680 1.6147442 1.6636777 1.6985473 1.7676946 1.7768070 1.8130850 1.8273277 1.8736801 1.9023190 1.9323666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.80000 4373 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854076 -3.3839823 -3.3810861 -3.3796795 -3.3763292 -3.3760250 -2.0033643 -2.0033197 -2.0031897 -2.0031754 -2.0030106 -2.0029461 -2.0023542 -2.0022994 -2.0021655 -2.0020814 -1.4540099 -0.4069730 -0.3921713 -0.3738072 -0.2266888 -0.1988176 0.2225295 0.2418218 0.3112010 0.3236331 0.3423969 0.3539116 0.3955555 0.4083398 0.4252571 0.4604035 0.4718255 0.4755272 0.5294011 0.5399056 0.5731493 0.6101279 0.8026578 0.8567318 0.9267624 0.9672926 0.9780175 1.0028368 1.0617504 1.0879143 1.1004114 1.1381539 1.1596893 1.1857297 1.1890618 1.2045290 1.2270015 1.2664841 1.2931936 1.3149033 1.3363809 1.3778287 1.4668849 1.5601055 1.5811767 1.6190536 1.6758958 1.7075459 1.7684757 1.7796989 1.7971664 1.8123594 1.8850633 1.9044043 1.9427653 1.9929400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 0.80000 4374 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854302 -3.3839845 -3.3810838 -3.3796574 -3.3763311 -3.3760232 -2.0033702 -2.0033138 -2.0031897 -2.0031790 -2.0030095 -2.0029449 -2.0023549 -2.0022897 -2.0021666 -2.0020827 -1.4539958 -0.4053107 -0.3938921 -0.3738594 -0.2266534 -0.1987561 0.2223203 0.2429064 0.3103959 0.3235426 0.3422837 0.3540678 0.3953493 0.4084355 0.4248338 0.4606790 0.4720253 0.4756212 0.5286702 0.5401129 0.5711581 0.6098090 0.8056805 0.8551771 0.9280304 0.9721622 0.9789621 0.9961945 1.0720119 1.0882714 1.0898633 1.1374435 1.1634920 1.1828749 1.1881112 1.2051098 1.2290215 1.2645374 1.2937426 1.3185888 1.3390585 1.3729222 1.4640250 1.5634089 1.5808138 1.6202615 1.6814416 1.7115452 1.7677165 1.7823645 1.7906755 1.8049293 1.8915625 1.9028756 1.9526684 1.9816660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 858.847 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.34000 0.82000 4375 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837541 -3.3836808 -3.3813429 -3.3812703 -3.3764442 -3.3759261 -2.0033297 -2.0032791 -2.0031948 -2.0031642 -2.0031354 -2.0030421 -2.0023311 -2.0022592 -2.0021737 -2.0021192 -1.4570320 -0.4229755 -0.3813501 -0.3522538 -0.2437361 -0.2070108 0.2337407 0.2756719 0.3030263 0.3158076 0.3264444 0.3533078 0.3906937 0.4440596 0.4602315 0.4604271 0.4618618 0.4686516 0.5576938 0.6164953 0.6567940 0.6667133 0.7649426 0.8419635 0.8853066 0.9286545 0.9561050 0.9585662 0.9958952 1.0466272 1.0769826 1.0913213 1.0919368 1.1282201 1.1457994 1.2098344 1.2389527 1.2735180 1.2891334 1.2896425 1.3141856 1.3355519 1.4539181 1.5185699 1.5377867 1.6438243 1.6675559 1.6930922 1.7432936 1.7907059 1.8461732 1.8520106 1.9221220 1.9616973 1.9778409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.36000 0.82000 4376 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837548 -3.3833993 -3.3816263 -3.3812736 -3.3764128 -3.3759561 -2.0033302 -2.0032847 -2.0031977 -2.0031653 -2.0031245 -2.0030392 -2.0023172 -2.0022650 -2.0021671 -2.0021189 -1.4567618 -0.4259880 -0.3796639 -0.3521585 -0.2389193 -0.2097607 0.2297725 0.2749506 0.3037404 0.3171466 0.3281753 0.3512594 0.3946371 0.4423276 0.4563946 0.4571165 0.4605125 0.4669989 0.5570367 0.6209810 0.6523823 0.6640677 0.7627363 0.8401989 0.8945002 0.9202019 0.9501322 0.9679602 0.9945987 1.0527207 1.0661728 1.0899705 1.1023205 1.1370970 1.1578812 1.2130386 1.2299901 1.2737190 1.2906921 1.2921182 1.3125221 1.3535467 1.4680870 1.5081531 1.5285211 1.6394825 1.6595734 1.6981628 1.7456190 1.7964540 1.8377767 1.8551642 1.9146495 1.9537849 1.9956212 1.9980882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.38000 0.82000 4377 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837865 -3.3830704 -3.3819572 -3.3812448 -3.3763802 -3.3759870 -2.0033217 -2.0032897 -2.0032019 -2.0031560 -2.0030840 -2.0030252 -2.0023141 -2.0022665 -2.0021619 -2.0021109 -1.4564808 -0.4284350 -0.3780314 -0.3526151 -0.2342870 -0.2121558 0.2253987 0.2720569 0.3065192 0.3190403 0.3296450 0.3499250 0.3984871 0.4390808 0.4539807 0.4542494 0.4586985 0.4653354 0.5574405 0.6230461 0.6471323 0.6617431 0.7593907 0.8393449 0.9031575 0.9129553 0.9441634 0.9732243 0.9988205 1.0533900 1.0645906 1.0866472 1.1117268 1.1545662 1.1688709 1.2157591 1.2208921 1.2736043 1.2920184 1.2951419 1.3127678 1.3725620 1.4701840 1.4944322 1.5307078 1.6328528 1.6526017 1.7050488 1.7455798 1.7985382 1.8239001 1.8524245 1.9081498 1.9583314 1.9950431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 662.213 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.40000 0.82000 4378 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838214 -3.3827313 -3.3822997 -3.3812147 -3.3763463 -3.3760199 -2.0033249 -2.0032993 -2.0032019 -2.0031782 -2.0030750 -2.0030306 -2.0023178 -2.0022689 -2.0021711 -2.0021106 -1.4561939 -0.4302834 -0.3765124 -0.3535833 -0.2301695 -0.2139149 0.2211312 0.2674580 0.3105949 0.3214512 0.3307390 0.3492251 0.4020463 0.4345730 0.4514604 0.4534366 0.4563841 0.4638366 0.5583658 0.6228730 0.6416853 0.6587711 0.7556094 0.8393962 0.9032503 0.9102508 0.9455208 0.9741619 1.0041852 1.0516989 1.0741545 1.0816339 1.1224622 1.1721629 1.1781346 1.2127024 1.2176534 1.2729117 1.2928926 1.2984123 1.3148660 1.3899216 1.4583072 1.4855535 1.5418770 1.6273148 1.6457415 1.7075112 1.7456270 1.7848999 1.8177281 1.8412499 1.9122495 1.9675968 1.9953320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.82000 4379 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838569 -3.3826488 -3.3823860 -3.3811826 -3.3763123 -3.3760528 -2.0033279 -2.0033201 -2.0032010 -2.0031750 -2.0030608 -2.0030262 -2.0022980 -2.0022747 -2.0021796 -2.0021090 -1.4559059 -0.4315118 -0.3751591 -0.3550220 -0.2270868 -0.2145714 0.2173654 0.2619385 0.3149526 0.3243157 0.3314342 0.3490804 0.4050583 0.4295542 0.4496928 0.4530075 0.4540087 0.4627294 0.5590820 0.6211008 0.6364153 0.6542884 0.7520847 0.8405198 0.8950297 0.9109417 0.9544066 0.9735080 1.0099296 1.0563400 1.0745036 1.0875753 1.1324989 1.1831932 1.1873344 1.2091179 1.2194687 1.2718185 1.2937396 1.3016781 1.3192588 1.4019313 1.4419291 1.4852535 1.5541230 1.6239151 1.6410700 1.7018215 1.7462776 1.7595102 1.8209258 1.8288573 1.9187567 1.9805380 1.9969835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 915.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.44000 0.82000 4380 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838929 -3.3829981 -3.3820409 -3.3811516 -3.3762778 -3.3760859 -2.0033369 -2.0033240 -2.0032017 -2.0031737 -2.0030523 -2.0030260 -2.0022960 -2.0022789 -2.0021828 -2.0021077 -1.4556213 -0.4321095 -0.3740135 -0.3568956 -0.2255497 -0.2136728 0.2143968 0.2560762 0.3189191 0.3272871 0.3319124 0.3493812 0.4072294 0.4245368 0.4486242 0.4507766 0.4537353 0.4621902 0.5587904 0.6183448 0.6314170 0.6480672 0.7493058 0.8431975 0.8842230 0.9144598 0.9587959 0.9795874 1.0174608 1.0620548 1.0725869 1.0998064 1.1376780 1.1881421 1.1936656 1.2132078 1.2205134 1.2702131 1.2942087 1.3038115 1.3256714 1.4078239 1.4250814 1.4969806 1.5626680 1.6198629 1.6431941 1.6887150 1.7297055 1.7486481 1.8186406 1.8273013 1.9237235 1.9884699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.46000 0.82000 4381 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839279 -3.3833418 -3.3817021 -3.3811202 -3.3762440 -3.3761184 -2.0033338 -2.0033287 -2.0032034 -2.0031815 -2.0030304 -2.0030266 -2.0022952 -2.0022808 -2.0021824 -2.0021031 -1.4553446 -0.4320764 -0.3731022 -0.3591708 -0.2252663 -0.2115701 0.2124419 0.2502431 0.3222365 0.3292091 0.3330415 0.3500102 0.4083768 0.4197984 0.4462537 0.4506841 0.4537654 0.4622939 0.5569155 0.6142555 0.6269941 0.6407775 0.7475622 0.8477843 0.8742495 0.9194634 0.9566458 0.9936857 1.0266409 1.0606235 1.0808565 1.1121698 1.1352724 1.1919866 1.1995452 1.2182648 1.2215330 1.2684195 1.2935863 1.3040083 1.3340720 1.4072425 1.4153683 1.5181011 1.5666833 1.6143228 1.6514085 1.6712047 1.7057266 1.7451401 1.8117327 1.8358663 1.9267950 1.9887608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.48000 0.82000 4382 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839618 -3.3836751 -3.3813733 -3.3810900 -3.3762108 -3.3761497 -2.0033412 -2.0033271 -2.0032040 -2.0031724 -2.0030157 -2.0030102 -2.0022880 -2.0022795 -2.0021777 -2.0020954 -1.4550801 -0.4314233 -0.3724351 -0.3618172 -0.2254556 -0.2091025 0.2116414 0.2446833 0.3247778 0.3294640 0.3352175 0.3508464 0.4085225 0.4155184 0.4430489 0.4527079 0.4537352 0.4629657 0.5534067 0.6073713 0.6237468 0.6336224 0.7471176 0.8533864 0.8680919 0.9234170 0.9554530 1.0092095 1.0355441 1.0586936 1.0932178 1.1230842 1.1289594 1.1932548 1.2062508 1.2202113 1.2226100 1.2673235 1.2906279 1.3036002 1.3448577 1.3888059 1.4297434 1.5427321 1.5676407 1.6103505 1.6418375 1.6681880 1.6892511 1.7391432 1.8077370 1.8458478 1.9274451 1.9874936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.50000 0.82000 4383 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839942 -3.3839931 -3.3810615 -3.3810611 -3.3761796 -3.3761792 -2.0033597 -2.0033228 -2.0032003 -2.0031747 -2.0030056 -2.0029944 -2.0022884 -2.0022789 -2.0021590 -2.0020877 -1.4548313 -0.4301710 -0.3720043 -0.3648065 -0.2256659 -0.2067750 0.2120622 0.2395587 0.3260585 0.3295235 0.3372522 0.3517580 0.4078360 0.4118722 0.4398766 0.4536821 0.4558784 0.4640270 0.5486970 0.5974936 0.6210342 0.6273802 0.7484000 0.8555560 0.8709381 0.9244971 0.9575236 1.0243682 1.0399346 1.0616582 1.1061624 1.1185000 1.1368448 1.1907106 1.2091187 1.2187328 1.2248145 1.2674782 1.2861549 1.3044931 1.3547503 1.3738944 1.4500176 1.5620768 1.5677199 1.6120106 1.6212845 1.6587463 1.6960954 1.7317017 1.8057493 1.8562545 1.9242243 1.9849133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.82000 4384 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842899 -3.3840244 -3.3810347 -3.3807713 -3.3762072 -3.3761501 -2.0033531 -2.0033230 -2.0031943 -2.0031756 -2.0030024 -2.0029976 -2.0023085 -2.0022928 -2.0021657 -2.0020941 -1.4546019 -0.4283507 -0.3717861 -0.3681089 -0.2257457 -0.2047831 0.2136946 0.2349746 0.3257554 0.3299746 0.3388468 0.3526156 0.4063554 0.4092061 0.4368944 0.4538357 0.4595461 0.4653304 0.5434521 0.5859410 0.6173095 0.6221948 0.7519063 0.8555468 0.8811550 0.9235734 0.9616745 1.0367903 1.0406515 1.0684495 1.1101001 1.1217638 1.1465444 1.1842753 1.2077520 1.2164854 1.2267670 1.2697354 1.2827966 1.3062050 1.3443223 1.3819207 1.4726122 1.5597200 1.5735184 1.6024123 1.6314629 1.6430142 1.7121941 1.7243354 1.8052201 1.8661030 1.9165418 1.9760590 1.9879989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1036.137 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.54000 0.82000 4385 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845613 -3.3840519 -3.3810104 -3.3805065 -3.3762326 -3.3761228 -2.0033617 -2.0033171 -2.0031845 -2.0031742 -2.0030045 -2.0029888 -2.0023137 -2.0022910 -2.0021663 -2.0020816 -1.4543947 -0.4260041 -0.3718203 -0.3716155 -0.2256766 -0.2031762 0.2164452 0.2309973 0.3246723 0.3298834 0.3402181 0.3533280 0.4042190 0.4076750 0.4341497 0.4542386 0.4632011 0.4668582 0.5383266 0.5739861 0.6116432 0.6180476 0.7578894 0.8572016 0.8932760 0.9230727 0.9657755 1.0343317 1.0522872 1.0734298 1.1091660 1.1338360 1.1513586 1.1789865 1.2049564 1.2142760 1.2257824 1.2740408 1.2817543 1.3084823 1.3269000 1.3987762 1.4927046 1.5503153 1.5732167 1.5971540 1.6291168 1.6579964 1.7149563 1.7312764 1.8060252 1.8741488 1.9058167 1.9562693 1.9696004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.82000 4386 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848021 -3.3840760 -3.3809884 -3.3802708 -3.3762550 -3.3760991 -2.0033558 -2.0033141 -2.0031793 -2.0031647 -2.0029866 -2.0029531 -2.0022931 -2.0022764 -2.0021586 -2.0020679 -1.4542125 -0.4231842 -0.3755299 -0.3718199 -0.2254930 -0.2019374 0.2201292 0.2276581 0.3232488 0.3288575 0.3414914 0.3538734 0.4020920 0.4067698 0.4316384 0.4549376 0.4660928 0.4688598 0.5339010 0.5625197 0.6044133 0.6145431 0.7661376 0.8604437 0.9037454 0.9262520 0.9686741 1.0293609 1.0624443 1.0756907 1.1115365 1.1405004 1.1525548 1.1820669 1.2019669 1.2114551 1.2215742 1.2801198 1.2831768 1.3081235 1.3147880 1.4132633 1.5028044 1.5433095 1.5745693 1.5990421 1.6206684 1.6832943 1.7124105 1.7465046 1.8085546 1.8781190 1.8943376 1.9314015 1.9529179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.58000 0.82000 4387 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850096 -3.3840971 -3.3809698 -3.3800691 -3.3762745 -3.3760790 -2.0033768 -2.0033116 -2.0031780 -2.0031596 -2.0029975 -2.0029419 -2.0023152 -2.0022980 -2.0021632 -2.0020721 -1.4540574 -0.4199585 -0.3795553 -0.3719862 -0.2252481 -0.2010200 0.2242855 0.2251352 0.3214745 0.3272414 0.3425599 0.3543098 0.4002759 0.4062356 0.4293312 0.4559108 0.4678131 0.4713260 0.5305899 0.5521824 0.5963444 0.6115218 0.7760236 0.8640240 0.9098219 0.9355804 0.9702725 1.0241219 1.0664579 1.0776494 1.1132495 1.1407428 1.1575802 1.1875959 1.1988171 1.2084606 1.2154618 1.2848687 1.2876045 1.2966938 1.3181162 1.4195805 1.5014185 1.5422251 1.5804329 1.6017251 1.6231754 1.6914023 1.7264092 1.7587804 1.8134052 1.8731321 1.8834565 1.9089222 1.9407147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1448.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.60000 0.82000 4388 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851795 -3.3841141 -3.3809550 -3.3799040 -3.3762902 -3.3760625 -2.0033721 -2.0033098 -2.0031801 -2.0031583 -2.0030082 -2.0029456 -2.0023267 -2.0023078 -2.0021675 -2.0020766 -1.4539312 -0.4164150 -0.3837093 -0.3721844 -0.2249929 -0.2003672 0.2227953 0.2291336 0.3192210 0.3256542 0.3432811 0.3547306 0.3988317 0.4060036 0.4272325 0.4570869 0.4689043 0.4734492 0.5285139 0.5435617 0.5882002 0.6090203 0.7866845 0.8664230 0.9142343 0.9472698 0.9713875 1.0200196 1.0624171 1.0803906 1.1150439 1.1445308 1.1566799 1.1905564 1.1975453 1.2066054 1.2126675 1.2817658 1.2902358 1.2980002 1.3250017 1.4153789 1.4960515 1.5455069 1.5851511 1.6039957 1.6385327 1.6902507 1.7475749 1.7673492 1.8198455 1.8581800 1.8721260 1.8970310 1.9345919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.62000 0.82000 4389 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841276 -3.3809432 -3.3797778 -3.3763029 -3.3760498 -2.0033650 -2.0033112 -2.0031763 -2.0031665 -2.0029993 -2.0029481 -2.0023206 -2.0022997 -2.0021623 -2.0020770 -1.4538353 -0.4126855 -0.3878775 -0.3723734 -0.2247699 -0.1999260 0.2212751 0.2334846 0.3166447 0.3244948 0.3436376 0.3551557 0.3977578 0.4060086 0.4254089 0.4583193 0.4696543 0.4748470 0.5272106 0.5374160 0.5807781 0.6070912 0.7970682 0.8667366 0.9190073 0.9570932 0.9733704 1.0164115 1.0560530 1.0834860 1.1153434 1.1491750 1.1511277 1.1926487 1.1944416 1.2047253 1.2163069 1.2737671 1.2922485 1.3073781 1.3339257 1.4043935 1.4878394 1.5531784 1.5862449 1.6078880 1.6581725 1.6917752 1.7625703 1.7728671 1.8191141 1.8401178 1.8668605 1.8963941 1.9326988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.64000 0.82000 4390 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3841371 -3.3809356 -3.3796932 -3.3763108 -3.3760417 -2.0033660 -2.0033175 -2.0031891 -2.0031726 -2.0030029 -2.0029444 -2.0023558 -2.0022991 -2.0021631 -2.0020808 -1.4537708 -0.4090336 -0.3918130 -0.3725192 -0.2246076 -0.1996547 0.2202850 0.2369622 0.3143195 0.3237926 0.3437394 0.3555209 0.3970449 0.4061424 0.4240070 0.4593881 0.4701291 0.4755951 0.5256874 0.5345683 0.5749328 0.6057825 0.8057852 0.8653915 0.9230568 0.9650751 0.9759829 1.0094439 1.0567373 1.0862016 1.1078333 1.1456916 1.1572407 1.1891252 1.1930863 1.2049716 1.2216444 1.2670757 1.2938222 1.3163651 1.3428358 1.3920514 1.4789842 1.5617314 1.5855040 1.6114021 1.6739576 1.6993351 1.7702727 1.7774718 1.8039900 1.8242321 1.8756378 1.9006313 1.9357660 1.9943468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.66000 0.82000 4391 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854418 -3.3841416 -3.3809322 -3.3796497 -3.3763149 -3.3760381 -2.0033640 -2.0033305 -2.0031933 -2.0031792 -2.0030051 -2.0029482 -2.0023585 -2.0022918 -2.0021634 -2.0020796 -1.4537384 -0.4062404 -0.3947450 -0.3725982 -0.2245230 -0.1995258 0.2197983 0.2389187 0.3129288 0.3234648 0.3437391 0.3557360 0.3966894 0.4062668 0.4232285 0.4600227 0.4703591 0.4758827 0.5243075 0.5340663 0.5716174 0.6051186 0.8110035 0.8639085 0.9250976 0.9722234 0.9776821 1.0005734 1.0640121 1.0887107 1.0955815 1.1453662 1.1627362 1.1841605 1.1922118 1.2059664 1.2253290 1.2631753 1.2945274 1.3227080 1.3486248 1.3835011 1.4731517 1.5674507 1.5842587 1.6132639 1.6815146 1.7091402 1.7726363 1.7821019 1.7909520 1.8113832 1.8886924 1.8987654 1.9488133 1.9729771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 960.504 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.32000 0.84000 4392 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838855 -3.3838185 -3.3812037 -3.3811363 -3.3764741 -3.3758978 -2.0033322 -2.0032734 -2.0031960 -2.0031651 -2.0031485 -2.0030427 -2.0023297 -2.0022572 -2.0021722 -2.0021253 -1.4573050 -0.4195638 -0.3829646 -0.3526535 -0.2486745 -0.2042773 0.2368397 0.2761863 0.3032636 0.3147971 0.3246855 0.3557739 0.3868438 0.4453940 0.4626199 0.4640945 0.4645321 0.4701080 0.5587279 0.6109696 0.6601080 0.6708542 0.7657455 0.8451409 0.8781112 0.9382156 0.9509660 0.9609956 1.0016416 1.0379772 1.0773572 1.0832360 1.0932338 1.1243014 1.1324530 1.2061027 1.2471310 1.2732853 1.2861201 1.2874108 1.3159590 1.3200760 1.4358489 1.5280369 1.5566853 1.6486370 1.6751547 1.6905205 1.7367663 1.7819615 1.8387025 1.8570779 1.9163879 1.9570784 1.9811177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.34000 0.84000 4393 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838875 -3.3835436 -3.3814795 -3.3811381 -3.3764436 -3.3759266 -2.0033309 -2.0032804 -2.0031966 -2.0031634 -2.0031329 -2.0030438 -2.0023142 -2.0022593 -2.0021676 -2.0021208 -1.4570142 -0.4229183 -0.3811808 -0.3525350 -0.2435611 -0.2071765 0.2333446 0.2772154 0.3014621 0.3160120 0.3262684 0.3537698 0.3906838 0.4437459 0.4603803 0.4605376 0.4618446 0.4682792 0.5570881 0.6159974 0.6549625 0.6678957 0.7656469 0.8442667 0.8861059 0.9295509 0.9487571 0.9670367 0.9987645 1.0434729 1.0696290 1.0814882 1.1016293 1.1296818 1.1461748 1.2098043 1.2389472 1.2745360 1.2888556 1.2898525 1.3141508 1.3359477 1.4542911 1.5193402 1.5388395 1.6477616 1.6688406 1.6968267 1.7428626 1.7848200 1.8442901 1.8556989 1.9204818 1.9551490 1.9806570 1.9970605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.36000 0.84000 4394 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839193 -3.3832225 -3.3818025 -3.3811108 -3.3764115 -3.3759571 -2.0033298 -2.0032853 -2.0031957 -2.0031603 -2.0031132 -2.0030371 -2.0023184 -2.0022625 -2.0021666 -2.0021151 -1.4567084 -0.4257403 -0.3794049 -0.3529735 -0.2384458 -0.2098868 0.2289488 0.2759255 0.3021544 0.3177882 0.3278281 0.3524201 0.3944929 0.4408918 0.4572600 0.4577517 0.4601011 0.4664238 0.5566790 0.6189098 0.6489799 0.6652025 0.7638410 0.8436380 0.8962847 0.9213272 0.9416122 0.9729770 1.0013293 1.0474809 1.0620277 1.0775576 1.1131471 1.1447850 1.1594392 1.2127904 1.2300346 1.2752138 1.2906248 1.2928755 1.3140494 1.3542119 1.4680329 1.5062582 1.5245078 1.6422385 1.6637022 1.7055213 1.7468129 1.7883663 1.8387821 1.8571414 1.9131467 1.9516791 1.9905938 1.9970892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 0.84000 4395 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839536 -3.3828872 -3.3821411 -3.3810809 -3.3763782 -3.3759891 -2.0033240 -2.0032974 -2.0032009 -2.0031698 -2.0030882 -2.0030273 -2.0023164 -2.0022685 -2.0021713 -2.0021150 -1.4563930 -0.4279895 -0.3776987 -0.3539222 -0.2335429 -0.2122436 0.2243037 0.2718600 0.3054619 0.3200744 0.3292761 0.3515826 0.3981167 0.4367908 0.4543838 0.4563121 0.4579705 0.4646024 0.5570804 0.6196772 0.6427731 0.6621462 0.7609464 0.8431649 0.9032369 0.9160736 0.9384055 0.9744121 1.0057358 1.0456491 1.0667295 1.0750251 1.1240456 1.1627022 1.1716195 1.2151855 1.2208829 1.2753282 1.2918444 1.2962045 1.3154314 1.3731831 1.4677954 1.4918578 1.5235091 1.6364501 1.6577385 1.7102801 1.7511406 1.7894134 1.8266247 1.8495947 1.9098713 1.9610648 1.9900284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.40000 0.84000 4396 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839892 -3.3825447 -3.3824882 -3.3810498 -3.3763437 -3.3760219 -2.0033239 -2.0033074 -2.0031994 -2.0031773 -2.0030671 -2.0030241 -2.0023199 -2.0022717 -2.0021706 -2.0021095 -1.4560731 -0.4296386 -0.3761195 -0.3553355 -0.2291466 -0.2140059 0.2199059 0.2661651 0.3099899 0.3228100 0.3305265 0.3511545 0.4013502 0.4319840 0.4520957 0.4545376 0.4565689 0.4630298 0.5576518 0.6185998 0.6368645 0.6579532 0.7577164 0.8429731 0.8995501 0.9155246 0.9447436 0.9735559 1.0098268 1.0481462 1.0647750 1.0844989 1.1346280 1.1763973 1.1843798 1.2131492 1.2171865 1.2749641 1.2928427 1.3000207 1.3191016 1.3906570 1.4530371 1.4829376 1.5337048 1.6327530 1.6508564 1.7078167 1.7571878 1.7791849 1.8176255 1.8359384 1.9158928 1.9738880 1.9908880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 915.827 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.42000 0.84000 4397 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840254 -3.3828383 -3.3821991 -3.3810185 -3.3763091 -3.3760551 -2.0033276 -2.0033139 -2.0032037 -2.0031775 -2.0030580 -2.0030233 -2.0023176 -2.0022746 -2.0021738 -2.0021071 -1.4557541 -0.4306709 -0.3747171 -0.3571723 -0.2257516 -0.2147371 0.2161241 0.2598247 0.3145869 0.3258271 0.3315629 0.3510950 0.4039389 0.4270017 0.4503102 0.4519175 0.4562330 0.4620236 0.5576185 0.6160648 0.6316525 0.6521094 0.7548014 0.8437346 0.8897176 0.9185088 0.9525271 0.9766553 1.0149561 1.0521924 1.0642784 1.0973667 1.1425588 1.1844116 1.1950431 1.2106068 1.2187522 1.2741658 1.2936786 1.3033829 1.3249866 1.4032311 1.4346721 1.4832699 1.5456408 1.6309680 1.6451844 1.6998541 1.7546694 1.7615691 1.8185887 1.8244122 1.9225330 1.9848600 1.9952008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 0.84000 4398 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840615 -3.3831858 -3.3818566 -3.3809873 -3.3762751 -3.3760878 -2.0033320 -2.0033270 -2.0032012 -2.0031820 -2.0030421 -2.0030225 -2.0023147 -2.0022742 -2.0021879 -2.0021041 -1.4554410 -0.4310808 -0.3735288 -0.3593955 -0.2239638 -0.2138916 0.2132297 0.2533877 0.3186936 0.3285285 0.3326658 0.3513902 0.4056529 0.4221808 0.4474283 0.4512119 0.4557718 0.4618479 0.5562937 0.6120771 0.6274867 0.6447190 0.7526600 0.8462398 0.8795247 0.9225946 0.9537431 0.9894232 1.0217042 1.0516381 1.0722511 1.1101546 1.1440066 1.1896007 1.2000859 1.2152898 1.2202775 1.2730147 1.2937884 1.3050970 1.3330193 1.4115260 1.4158789 1.4965470 1.5548911 1.6267282 1.6466787 1.6880375 1.7272204 1.7588281 1.8166235 1.8258239 1.9272074 1.9860732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 0.84000 4399 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840965 -3.3835251 -3.3815221 -3.3809564 -3.3762417 -3.3761196 -2.0033326 -2.0033296 -2.0032010 -2.0031770 -2.0030223 -2.0030142 -2.0023070 -2.0022744 -2.0021855 -2.0020968 -1.4551385 -0.4308728 -0.3725770 -0.3619721 -0.2235522 -0.2117617 0.2114149 0.2471686 0.3221370 0.3297884 0.3345747 0.3520142 0.4063925 0.4177256 0.4439215 0.4523515 0.4550590 0.4624196 0.5533812 0.6060948 0.6244616 0.6365772 0.7516495 0.8505610 0.8718784 0.9248468 0.9545303 1.0061036 1.0290824 1.0512504 1.0841854 1.1222667 1.1383170 1.1928611 1.2051358 1.2191781 1.2218926 1.2720242 1.2923446 1.3050288 1.3432844 1.3962587 1.4230435 1.5190042 1.5605261 1.6198399 1.6541234 1.6738389 1.7016371 1.7511082 1.8126724 1.8358284 1.9292808 1.9852044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 745.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.48000 0.84000 4400 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841293 -3.3838521 -3.3812012 -3.3809277 -3.3762094 -3.3761501 -2.0033464 -2.0033303 -2.0032032 -2.0031749 -2.0030071 -2.0030041 -2.0023031 -2.0022820 -2.0021793 -2.0020938 -1.4548512 -0.4300624 -0.3718668 -0.3648720 -0.2236368 -0.2092855 0.2107957 0.2413624 0.3248385 0.3297608 0.3368812 0.3528938 0.4062552 0.4137799 0.4404294 0.4543267 0.4547123 0.4634274 0.5490922 0.5977393 0.6218961 0.6287639 0.7522200 0.8548153 0.8698867 0.9240287 0.9578769 1.0227007 1.0348828 1.0550825 1.0974903 1.1282377 1.1342926 1.1931414 1.2088465 1.2191463 1.2244181 1.2720200 1.2886081 1.3053523 1.3550748 1.3778489 1.4405635 1.5449472 1.5632915 1.6140863 1.6459435 1.6718123 1.6840855 1.7411574 1.8106342 1.8470786 1.9269663 1.9844726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.84000 4401 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841610 -3.3841599 -3.3809002 -3.3808995 -3.3761791 -3.3761787 -2.0033637 -2.0033242 -2.0031957 -2.0031740 -2.0030005 -2.0029889 -2.0023006 -2.0022837 -2.0021697 -2.0020837 -1.4545831 -0.4286744 -0.3713869 -0.3680664 -0.2237351 -0.2069972 0.2114116 0.2360942 0.3264339 0.3294566 0.3388051 0.3538827 0.4054736 0.4104755 0.4371209 0.4538137 0.4578817 0.4646422 0.5439603 0.5873718 0.6186196 0.6219844 0.7549274 0.8564810 0.8760846 0.9217362 0.9620549 1.0362414 1.0396234 1.0632111 1.1108289 1.1196620 1.1440608 1.1893173 1.2089812 1.2172286 1.2263488 1.2735689 1.2848434 1.3068295 1.3514689 1.3778712 1.4623431 1.5635606 1.5683072 1.6123372 1.6275397 1.6597817 1.6935857 1.7311925 1.8097446 1.8581819 1.9195592 1.9811515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 786.696 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.84000 4402 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844457 -3.3841900 -3.3808739 -3.3806222 -3.3762053 -3.3761509 -2.0033827 -2.0033184 -2.0031889 -2.0031770 -2.0029929 -2.0029815 -2.0023113 -2.0022901 -2.0021582 -2.0020831 -1.4543381 -0.4267444 -0.3715313 -0.3711051 -0.2237067 -0.2050772 0.2132218 0.2314401 0.3263186 0.3295891 0.3402658 0.3548481 0.4042379 0.4079479 0.4340774 0.4536051 0.4614147 0.4659735 0.5386049 0.5758863 0.6134879 0.6166635 0.7601637 0.8581550 0.8868090 0.9199521 0.9652638 1.0386326 1.0521978 1.0708134 1.1130807 1.1251708 1.1513937 1.1826665 1.2070889 1.2151316 1.2257067 1.2771071 1.2831373 1.3094292 1.3336609 1.3944080 1.4848396 1.5612915 1.5794484 1.6044591 1.6319881 1.6460328 1.7087882 1.7233633 1.8096032 1.8681304 1.9081214 1.9686862 1.9858857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.54000 0.84000 4403 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847019 -3.3842160 -3.3808509 -3.3803714 -3.3762291 -3.3761252 -2.0033757 -2.0033180 -2.0031804 -2.0031726 -2.0029823 -2.0029453 -2.0022862 -2.0022788 -2.0021561 -2.0020709 -1.4541192 -0.4243179 -0.3752193 -0.3709978 -0.2235445 -0.2035583 0.2160958 0.2274475 0.3251520 0.3294298 0.3414831 0.3556845 0.4027235 0.4062729 0.4313092 0.4537872 0.4646805 0.4675481 0.5335947 0.5642482 0.6066230 0.6124318 0.7678638 0.8612711 0.8981053 0.9208610 0.9669865 1.0378782 1.0637010 1.0743905 1.1142385 1.1354258 1.1534282 1.1805545 1.2046886 1.2128318 1.2224409 1.2825083 1.2837024 1.3119075 1.3180877 1.4109378 1.5030547 1.5558845 1.5814097 1.5977612 1.6309413 1.6599459 1.7113807 1.7304426 1.8103906 1.8755600 1.8950079 1.9475032 1.9688427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.84000 4404 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849264 -3.3842390 -3.3808309 -3.3801533 -3.3762503 -3.3761027 -2.0033703 -2.0033154 -2.0031782 -2.0031603 -2.0029862 -2.0029434 -2.0023156 -2.0023048 -2.0021593 -2.0020687 -1.4539294 -0.4214525 -0.3791056 -0.3710082 -0.2232904 -0.2024119 0.2198073 0.2241260 0.3235768 0.3284281 0.3426026 0.3563516 0.4011897 0.4052842 0.4288025 0.4543865 0.4668051 0.4698089 0.5293928 0.5532346 0.5988354 0.6088206 0.7774693 0.8652413 0.9060578 0.9277754 0.9675260 1.0338933 1.0705467 1.0768546 1.1168537 1.1401523 1.1549014 1.1850953 1.2014572 1.2098480 1.2166281 1.2856191 1.2889227 1.3014093 1.3195404 1.4223528 1.5105727 1.5518662 1.5827806 1.5995296 1.6254385 1.6824415 1.7116329 1.7448990 1.8124290 1.8767462 1.8831844 1.9238807 1.9540145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.58000 0.84000 4405 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842584 -3.3808142 -3.3799693 -3.3762679 -3.3760843 -2.0033831 -2.0033165 -2.0031777 -2.0031635 -2.0029932 -2.0029390 -2.0023263 -2.0023032 -2.0021623 -2.0020717 -1.4537709 -0.4182208 -0.3831335 -0.3710939 -0.2229990 -0.2015826 0.2214659 0.2240257 0.3216815 0.3268741 0.3435895 0.3568834 0.3998642 0.4047668 0.4265465 0.4553818 0.4679021 0.4722808 0.5262865 0.5434913 0.5907986 0.6058322 0.7881126 0.8689102 0.9107916 0.9398511 0.9676363 1.0277524 1.0698120 1.0807802 1.1172521 1.1447365 1.1567038 1.1900314 1.1987848 1.2074912 1.2116598 1.2846768 1.2906771 1.2995228 1.3269393 1.4246200 1.5084813 1.5521144 1.5845352 1.6034676 1.6326678 1.6882561 1.7288545 1.7572591 1.8159392 1.8675268 1.8749111 1.9043751 1.9438441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.60000 0.84000 4406 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852657 -3.3842734 -3.3808006 -3.3798223 -3.3762815 -3.3760695 -2.0033561 -2.0033102 -2.0031725 -2.0031572 -2.0029821 -2.0029386 -2.0023158 -2.0022952 -2.0021537 -2.0020733 -1.4536457 -0.4147210 -0.3872254 -0.3712115 -0.2227213 -0.2010098 0.2194500 0.2282930 0.3194643 0.3253333 0.3443502 0.3573179 0.3988274 0.4045898 0.4245704 0.4566793 0.4685036 0.4742178 0.5241981 0.5356815 0.5832619 0.6034881 0.7987350 0.8713154 0.9152881 0.9522425 0.9684592 1.0214321 1.0629047 1.0849210 1.1176741 1.1508771 1.1536118 1.1936943 1.1968052 1.2067484 1.2112858 1.2762121 1.2925287 1.3085038 1.3369341 1.4178667 1.5016599 1.5564396 1.5852079 1.6055347 1.6516130 1.6878311 1.7503964 1.7666231 1.8185521 1.8531208 1.8666317 1.8951496 1.9383380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.62000 0.84000 4407 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853748 -3.3842850 -3.3807910 -3.3797179 -3.3762924 -3.3760588 -2.0033702 -2.0033113 -2.0031780 -2.0031640 -2.0029933 -2.0029430 -2.0023389 -2.0022991 -2.0021586 -2.0020787 -1.4535552 -0.4111178 -0.3912368 -0.3713242 -0.2224975 -0.2006408 0.2180400 0.2320476 0.3171902 0.3241815 0.3448464 0.3576603 0.3980878 0.4046241 0.4229645 0.4580674 0.4687538 0.4754202 0.5224488 0.5306773 0.5769776 0.6017973 0.8080705 0.8722673 0.9194693 0.9619866 0.9711288 1.0148237 1.0567006 1.0886746 1.1131682 1.1507901 1.1570705 1.1919733 1.1960369 1.2057556 1.2155962 1.2683417 1.2943162 1.3179993 1.3479221 1.4065636 1.4922350 1.5633692 1.5844322 1.6078039 1.6713484 1.6906307 1.7656571 1.7740337 1.8115949 1.8368970 1.8670552 1.8959004 1.9356636 1.9981622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1454.607 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.64000 0.84000 4408 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854412 -3.3842920 -3.3807857 -3.3796536 -3.3762982 -3.3760526 -2.0033683 -2.0033212 -2.0031788 -2.0031636 -2.0029959 -2.0029448 -2.0023591 -2.0022976 -2.0021609 -2.0020760 -1.4535005 -0.4078141 -0.3947792 -0.3714036 -0.2223538 -0.2004352 0.2172095 0.2346632 0.3154412 0.3235024 0.3451093 0.3578916 0.3976443 0.4047373 0.4218874 0.4592077 0.4687723 0.4760311 0.5205810 0.5287637 0.5727274 0.6007796 0.8146612 0.8723145 0.9220709 0.9684620 0.9755649 1.0064345 1.0569736 1.0916068 1.1031576 1.1516626 1.1625434 1.1865609 1.1963321 1.2065407 1.2202156 1.2626775 1.2953026 1.3262766 1.3570245 1.3959672 1.4838191 1.5700891 1.5824693 1.6098902 1.6804501 1.7022545 1.7741702 1.7813114 1.7962529 1.8220681 1.8784303 1.8988166 1.9388213 1.9766758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.66000 0.84000 4409 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854639 -3.3842945 -3.3807835 -3.3796316 -3.3763002 -3.3760501 -2.0033743 -2.0033143 -2.0031721 -2.0031651 -2.0029955 -2.0029462 -2.0023597 -2.0022895 -2.0021620 -2.0020731 -1.4534822 -0.4061649 -0.3965067 -0.3714320 -0.2223045 -0.2003693 0.2169347 0.2356072 0.3147815 0.3232828 0.3451898 0.3579746 0.3974987 0.4047901 0.4215048 0.4596650 0.4687378 0.4762081 0.5197263 0.5284333 0.5712102 0.6004378 0.8170761 0.8722056 0.9228503 0.9706089 0.9792081 1.0010020 1.0592576 1.0939078 1.0962753 1.1524577 1.1654698 1.1835760 1.1960948 1.2070436 1.2222096 1.2606471 1.2957245 1.3299942 1.3606687 1.3914417 1.4803897 1.5734440 1.5807998 1.6107043 1.6821258 1.7100160 1.7791728 1.7820102 1.7897454 1.8143182 1.8884995 1.8953701 1.9508142 1.9578767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.30000 0.86000 4410 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840113 -3.3839497 -3.3810706 -3.3810077 -3.3765033 -3.3758706 -2.0033313 -2.0032725 -2.0031972 -2.0031757 -2.0031469 -2.0030595 -2.0023393 -2.0022811 -2.0021778 -2.0021372 -1.4575941 -0.4158432 -0.3846357 -0.3530761 -0.2538638 -0.2014148 0.2388724 0.2756742 0.3055469 0.3139307 0.3233832 0.3581674 0.3831238 0.4467819 0.4632597 0.4674634 0.4687693 0.4718906 0.5609396 0.6050808 0.6642446 0.6750936 0.7639969 0.8471782 0.8730475 0.9460054 0.9469618 0.9636011 1.0076719 1.0315959 1.0641383 1.0897465 1.0925238 1.1181076 1.1241091 1.2016926 1.2537765 1.2723494 1.2812456 1.2852890 1.3084155 1.3183088 1.4170596 1.5373705 1.5773242 1.6490274 1.6808506 1.6858387 1.7278103 1.7778515 1.8271058 1.8599602 1.9109265 1.9370821 1.9926570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.32000 0.86000 4411 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840147 -3.3836837 -3.3813368 -3.3810090 -3.3764737 -3.3758983 -2.0033303 -2.0032751 -2.0031950 -2.0031704 -2.0031385 -2.0030425 -2.0023342 -2.0022737 -2.0021726 -2.0021268 -1.4572871 -0.4195086 -0.3827906 -0.3529421 -0.2485748 -0.2043519 0.2364214 0.2775860 0.3018563 0.3150267 0.3244724 0.3562359 0.3868428 0.4452016 0.4623585 0.4640431 0.4648615 0.4698098 0.5583108 0.6103337 0.6585848 0.6718273 0.7664019 0.8476927 0.8787007 0.9382632 0.9465749 0.9674247 1.0038956 1.0355088 1.0676054 1.0778714 1.1009004 1.1254308 1.1335527 1.2057980 1.2471674 1.2742119 1.2858472 1.2875959 1.3159500 1.3210302 1.4358484 1.5289047 1.5570489 1.6521698 1.6763472 1.6944913 1.7367398 1.7770278 1.8377649 1.8603589 1.9145424 1.9499171 1.9824185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 969.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.34000 0.86000 4412 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840460 -3.3833711 -3.3816513 -3.3809819 -3.3764421 -3.3759278 -2.0033300 -2.0032813 -2.0031945 -2.0031609 -2.0031303 -2.0030431 -2.0023164 -2.0022587 -2.0021675 -2.0021184 -1.4569606 -0.4226793 -0.3809084 -0.3533706 -0.2431628 -0.2072021 0.2324065 0.2786619 0.2994415 0.3166981 0.3259114 0.3549303 0.3905885 0.4426621 0.4604019 0.4607159 0.4622475 0.4677415 0.5570182 0.6137231 0.6520730 0.6687774 0.7667199 0.8478935 0.8882604 0.9292709 0.9398089 0.9732892 1.0048592 1.0404693 1.0602238 1.0713817 1.1144578 1.1356883 1.1491209 1.2094731 1.2388982 1.2757900 1.2888314 1.2902185 1.3155461 1.3369600 1.4539139 1.5164174 1.5345907 1.6492631 1.6736531 1.7057437 1.7437157 1.7782176 1.8432280 1.8612035 1.9179834 1.9449527 1.9845993 1.9928583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.36000 0.86000 4413 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840800 -3.3830421 -3.3819841 -3.3809527 -3.3764095 -3.3759592 -2.0033258 -2.0032942 -2.0032019 -2.0031802 -2.0031022 -2.0030314 -2.0023174 -2.0022660 -2.0021730 -2.0021187 -1.4566202 -0.4253077 -0.3790516 -0.3543095 -0.2378020 -0.2098412 0.2276485 0.2762261 0.3006576 0.3188757 0.3275340 0.3540439 0.3942276 0.4389564 0.4575041 0.4583615 0.4604916 0.4656396 0.5567626 0.6151114 0.6453221 0.6655441 0.7653019 0.8474330 0.8987729 0.9228638 0.9331948 0.9751120 1.0080383 1.0400687 1.0582482 1.0720218 1.1261537 1.1514569 1.1641664 1.2121620 1.2298820 1.2767710 1.2904746 1.2936507 1.3163473 1.3550665 1.4669512 1.5012252 1.5168316 1.6441505 1.6699619 1.7130008 1.7495243 1.7825688 1.8389382 1.8606964 1.9104605 1.9497534 1.9856152 1.9965251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.38000 0.86000 4414 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841160 -3.3827030 -3.3823271 -3.3809220 -3.3763751 -3.3759919 -2.0033253 -2.0033031 -2.0032054 -2.0031759 -2.0030818 -2.0030264 -2.0023197 -2.0022679 -2.0021731 -2.0021144 -1.4562718 -0.4273598 -0.3772804 -0.3557077 -0.2326842 -0.2121304 0.2228021 0.2707314 0.3047772 0.3214999 0.3291911 0.3534379 0.3976029 0.4344110 0.4548092 0.4559195 0.4595093 0.4636299 0.5570114 0.6146221 0.6388880 0.6614936 0.7628778 0.8463417 0.9020372 0.9205604 0.9343588 0.9738800 1.0104125 1.0406816 1.0564372 1.0824972 1.1367388 1.1664616 1.1791988 1.2145131 1.2209624 1.2772147 1.2917595 1.2978911 1.3193323 1.3739811 1.4634372 1.4874598 1.5143254 1.6399604 1.6640025 1.7116124 1.7591594 1.7847199 1.8292803 1.8472023 1.9115155 1.9636881 1.9846494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.40000 0.86000 4415 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841519 -3.3826770 -3.3823579 -3.3808910 -3.3763405 -3.3760246 -2.0033257 -2.0033119 -2.0032029 -2.0031780 -2.0030636 -2.0030212 -2.0023169 -2.0022716 -2.0021722 -2.0021091 -1.4559209 -0.4288131 -0.3756500 -0.3575189 -0.2280583 -0.2138781 0.2183399 0.2639889 0.3097824 0.3244687 0.3307646 0.3530688 0.4005013 0.4295118 0.4522228 0.4534372 0.4589823 0.4621245 0.5570486 0.6125126 0.6332652 0.6560125 0.7601999 0.8454097 0.8949063 0.9222299 0.9434861 0.9741158 1.0130092 1.0428374 1.0579848 1.0961764 1.1459686 1.1776271 1.1935494 1.2135620 1.2166603 1.2772012 1.2928033 1.3021988 1.3244943 1.3914823 1.4459165 1.4789764 1.5249034 1.6380048 1.6560939 1.7052261 1.7685901 1.7763956 1.8206438 1.8314929 1.9195660 1.9786213 1.9849847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.86000 4416 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841884 -3.3830267 -3.3820134 -3.3808598 -3.3763057 -3.3760575 -2.0033258 -2.0033172 -2.0031978 -2.0031822 -2.0030473 -2.0030203 -2.0023147 -2.0022720 -2.0021718 -2.0021042 -1.4555733 -0.4296564 -0.3742065 -0.3597019 -0.2243565 -0.2147123 0.2146023 0.2569502 0.3146159 0.3274781 0.3322387 0.3529792 0.4026940 0.4246374 0.4487991 0.4523619 0.4579232 0.4618186 0.5561361 0.6089430 0.6288150 0.6488511 0.7578871 0.8458363 0.8850826 0.9249454 0.9493994 0.9832217 1.0168372 1.0433775 1.0658516 1.1097877 1.1510982 1.1853618 1.2023863 1.2123692 1.2185290 1.2767915 1.2935006 1.3055336 1.3319913 1.4046970 1.4259458 1.4810267 1.5371568 1.6373738 1.6488374 1.6969869 1.7532487 1.7721968 1.8190348 1.8237079 1.9268233 1.9820887 1.9956589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.44000 0.86000 4417 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842241 -3.3833714 -3.3816748 -3.3808292 -3.3762715 -3.3760898 -2.0033288 -2.0033222 -2.0031976 -2.0031832 -2.0030375 -2.0030190 -2.0023148 -2.0022737 -2.0021724 -2.0021000 -1.4552344 -0.4298886 -0.3729832 -0.3622205 -0.2222618 -0.2140127 0.2118362 0.2500561 0.3188691 0.3297461 0.3339743 0.3532524 0.4040059 0.4200297 0.4450385 0.4526181 0.4564273 0.4624484 0.5537862 0.6038183 0.6255568 0.6403669 0.7564280 0.8483269 0.8766571 0.9253085 0.9528222 0.9999087 1.0214295 1.0450858 1.0771561 1.1224075 1.1490509 1.1905816 1.2052340 1.2172748 1.2207332 1.2762875 1.2931413 1.3067627 1.3417150 1.4045880 1.4166423 1.4963795 1.5471582 1.6313478 1.6504271 1.6873849 1.7255866 1.7650128 1.8185285 1.8279035 1.9313205 1.9810072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.46000 0.86000 4418 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842584 -3.3837044 -3.3813464 -3.3807990 -3.3762387 -3.3761207 -2.0033336 -2.0033243 -2.0031925 -2.0031715 -2.0030101 -2.0030059 -2.0023042 -2.0022724 -2.0021762 -2.0020892 -1.4549094 -0.4295190 -0.3719976 -0.3650423 -0.2216951 -0.2119202 0.2102085 0.2435469 0.3224435 0.3305113 0.3362994 0.3539282 0.4044234 0.4158608 0.4412647 0.4541110 0.4549911 0.4634470 0.5499773 0.5968951 0.6228942 0.6314686 0.7563344 0.8524649 0.8719403 0.9229158 0.9569380 1.0186429 1.0266280 1.0498141 1.0900966 1.1337913 1.1411496 1.1933920 1.2081744 1.2191530 1.2240842 1.2762999 1.2906939 1.3068544 1.3536680 1.3847610 1.4312396 1.5203497 1.5542000 1.6223414 1.6577682 1.6769465 1.6989647 1.7530524 1.8170078 1.8387029 1.9309025 1.9813231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.48000 0.86000 4419 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842912 -3.3840236 -3.3810347 -3.3807709 -3.3762076 -3.3761505 -2.0033500 -2.0033266 -2.0031941 -2.0031745 -2.0030022 -2.0029981 -2.0023020 -2.0022779 -2.0021734 -2.0020855 -1.4546029 -0.4285675 -0.3712509 -0.3681381 -0.2216716 -0.2094773 0.2098082 0.2375687 0.3252953 0.3301759 0.3385773 0.3549297 0.4040913 0.4122392 0.4376474 0.4538083 0.4566023 0.4645810 0.5450869 0.5880453 0.6198037 0.6231777 0.7582194 0.8562799 0.8733175 0.9196622 0.9604036 1.0315988 1.0376059 1.0575330 1.1036925 1.1302502 1.1442132 1.1926248 1.2093917 1.2179417 1.2261411 1.2773144 1.2869435 1.3079629 1.3582512 1.3749229 1.4511551 1.5475280 1.5586034 1.6144144 1.6515220 1.6752751 1.6813541 1.7404013 1.8156519 1.8504652 1.9241009 1.9820794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 203.492 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.86000 4420 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843215 -3.3843206 -3.3807452 -3.3807442 -3.3761784 -3.3761780 -2.0033726 -2.0033276 -2.0031894 -2.0031743 -2.0029870 -2.0029745 -2.0023099 -2.0022998 -2.0021697 -2.0020874 -1.4543194 -0.4270632 -0.3714793 -0.3707281 -0.2216613 -0.2072620 0.2106450 0.2322141 0.3271689 0.3293827 0.3403744 0.3560987 0.4032692 0.4092672 0.4342897 0.4529892 0.4597591 0.4657553 0.5396653 0.5775804 0.6153053 0.6162349 0.7626107 0.8589215 0.8809825 0.9171018 0.9622240 1.0378561 1.0531896 1.0670527 1.1166605 1.1212504 1.1523947 1.1877627 1.2084536 1.2156030 1.2260075 1.2800089 1.2845737 1.3104517 1.3409440 1.3899499 1.4738153 1.5607861 1.5725736 1.6101374 1.6342466 1.6614278 1.6936951 1.7291205 1.8146737 1.8617025 1.9123693 1.9773681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.86000 4421 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845925 -3.3843487 -3.3807203 -3.3804801 -3.3762031 -3.3761510 -2.0033835 -2.0033201 -2.0031792 -2.0031703 -2.0029834 -2.0029389 -2.0023031 -2.0022905 -2.0021609 -2.0020691 -1.4540628 -0.4250456 -0.3750367 -0.3704007 -0.2215320 -0.2054412 0.2126415 0.2275405 0.3270497 0.3292115 0.3417327 0.3572619 0.4021864 0.4070183 0.4312404 0.4526139 0.4631265 0.4669617 0.5342626 0.5662486 0.6087145 0.6111087 0.7696150 0.8620086 0.8915602 0.9166564 0.9625607 1.0425462 1.0658402 1.0746514 1.1163930 1.1287803 1.1568054 1.1825541 1.2066318 1.2135436 1.2233283 1.2838496 1.2852697 1.3138624 1.3235654 1.4073215 1.4957374 1.5612293 1.5841313 1.6072278 1.6309943 1.6516916 1.7070758 1.7224643 1.8141202 1.8711651 1.8980863 1.9624678 1.9849306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 851.828 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.54000 0.86000 4422 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848340 -3.3843737 -3.3806991 -3.3802450 -3.3762256 -3.3761273 -2.0033786 -2.0033195 -2.0031785 -2.0031666 -2.0029767 -2.0029398 -2.0022981 -2.0022860 -2.0021564 -2.0020691 -1.4538365 -0.4225640 -0.3787780 -0.3702310 -0.2212882 -0.2040313 0.2156253 0.2235727 0.3255689 0.3290230 0.3428866 0.3582826 0.4010296 0.4054832 0.4284966 0.4527441 0.4659889 0.4684783 0.5293509 0.5549153 0.6012902 0.6066900 0.7787869 0.8659356 0.9011100 0.9209142 0.9620317 1.0428683 1.0749364 1.0783383 1.1189329 1.1355599 1.1570117 1.1835814 1.2038751 1.2110268 1.2183211 1.2857630 1.2905887 1.3070261 1.3208348 1.4218963 1.5118454 1.5598628 1.5834115 1.6031397 1.6330018 1.6630073 1.7083929 1.7312420 1.8141307 1.8774147 1.8834350 1.9411725 1.9693413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.56000 0.86000 4423 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850412 -3.3843954 -3.3806808 -3.3800437 -3.3762450 -3.3761066 -2.0033800 -2.0033197 -2.0031769 -2.0031614 -2.0029820 -2.0029397 -2.0023304 -2.0022989 -2.0021653 -2.0020725 -1.4536435 -0.4196801 -0.3826631 -0.3701765 -0.2209774 -0.2029911 0.2193034 0.2203336 0.3237705 0.3279606 0.3439891 0.3590960 0.3999407 0.4045799 0.4260504 0.4534165 0.4674516 0.4708194 0.5252915 0.5443380 0.5934276 0.6030931 0.7892681 0.8700847 0.9071226 0.9316297 0.9613672 1.0375658 1.0760228 1.0842696 1.1195411 1.1417659 1.1575868 1.1886138 1.2005077 1.2083907 1.2131449 1.2868833 1.2914048 1.3019703 1.3284843 1.4297324 1.5174215 1.5589438 1.5810150 1.6053723 1.6335808 1.6812927 1.7125022 1.7454265 1.8150364 1.8705332 1.8780063 1.9192909 1.9563804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.58000 0.86000 4424 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852111 -3.3844129 -3.3806652 -3.3798790 -3.3762609 -3.3760893 -2.0033844 -2.0033204 -2.0031699 -2.0031568 -2.0029713 -2.0029332 -2.0023329 -2.0023033 -2.0021595 -2.0020670 -1.4534862 -0.4164724 -0.3866353 -0.3701942 -0.2206551 -0.2022581 0.2177450 0.2233512 0.3217854 0.3263711 0.3450058 0.3597097 0.3990215 0.4041656 0.4239064 0.4546114 0.4679955 0.4731675 0.5222231 0.5352116 0.5858275 0.6002811 0.7999598 0.8737929 0.9118376 0.9451431 0.9614344 1.0292421 1.0709609 1.0895792 1.1185728 1.1500502 1.1563628 1.1932413 1.1983055 1.2069856 1.2097720 1.2790427 1.2923776 1.3099322 1.3390696 1.4285184 1.5141303 1.5604514 1.5797516 1.6077189 1.6464080 1.6850282 1.7325379 1.7580911 1.8162884 1.8600107 1.8715469 1.9025812 1.9474793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.60000 0.86000 4425 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853412 -3.3844264 -3.3806536 -3.3797532 -3.3762733 -3.3760767 -2.0033714 -2.0033247 -2.0031773 -2.0031591 -2.0029795 -2.0029382 -2.0023415 -2.0022965 -2.0021532 -2.0020732 -1.4533665 -0.4130539 -0.3906045 -0.3702456 -0.2203714 -0.2017701 0.2158588 0.2271895 0.3196786 0.3248344 0.3458350 0.3601427 0.3983205 0.4040850 0.4221141 0.4562123 0.4680126 0.4749089 0.5198665 0.5283328 0.5792088 0.5981959 0.8096047 0.8768105 0.9162088 0.9566732 0.9642909 1.0206086 1.0617893 1.0939707 1.1162629 1.1528368 1.1590389 1.1946997 1.1968519 1.2072210 1.2103563 1.2700912 1.2942792 1.3196159 1.3515740 1.4201845 1.5057795 1.5641896 1.5792400 1.6090692 1.6666019 1.6847169 1.7543681 1.7685450 1.8145296 1.8479523 1.8651681 1.8951474 1.9414776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1180.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.62000 0.86000 4426 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854294 -3.3844355 -3.3806460 -3.3796684 -3.3762813 -3.3760681 -2.0033722 -2.0033211 -2.0031797 -2.0031591 -2.0029899 -2.0029443 -2.0023588 -2.0022938 -2.0021577 -2.0020742 -1.4532859 -0.4096457 -0.3943684 -0.3702986 -0.2201635 -0.2014751 0.2146203 0.2302576 0.3177796 0.3237356 0.3464059 0.3604234 0.3978515 0.4041722 0.4207830 0.4579225 0.4676359 0.4759696 0.5175537 0.5245838 0.5742540 0.5968170 0.8169368 0.8791552 0.9192655 0.9615991 0.9729101 1.0121567 1.0548768 1.0970241 1.1095466 1.1546133 1.1646171 1.1893688 1.1990791 1.2071557 1.2144966 1.2629562 1.2957821 1.3290841 1.3635780 1.4094096 1.4958616 1.5684019 1.5790488 1.6106755 1.6797095 1.6922992 1.7699227 1.7782343 1.8047224 1.8337324 1.8692388 1.8964098 1.9367539 1.9822339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.64000 0.86000 4427 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854740 -3.3844398 -3.3806419 -3.3796246 -3.3762848 -3.3760637 -2.0033654 -2.0033120 -2.0031707 -2.0031537 -2.0029870 -2.0029430 -2.0023588 -2.0022844 -2.0021568 -2.0020698 -1.4532454 -0.4069437 -0.3972445 -0.3703308 -0.2200542 -0.2013363 0.2140078 0.2319788 0.3166299 0.3231844 0.3466935 0.3605649 0.3976184 0.4042701 0.4200620 0.4591609 0.4671706 0.4764503 0.5157891 0.5233945 0.5715796 0.5961306 0.8208970 0.8805708 0.9205419 0.9637251 0.9811406 1.0043319 1.0530198 1.0972382 1.1043048 1.1573040 1.1687046 1.1847552 1.1997469 1.2078323 1.2177526 1.2587829 1.2966284 1.3357603 1.3713798 1.4016119 1.4889622 1.5710485 1.5789190 1.6118410 1.6807479 1.7061763 1.7791198 1.7862986 1.7920826 1.8222210 1.8795025 1.8981580 1.9360872 1.9647303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.237 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.28000 0.88000 4428 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841327 -3.3840755 -3.3809430 -3.3808857 -3.3765309 -3.3758447 -2.0033289 -2.0032683 -2.0031962 -2.0031771 -2.0031583 -2.0030885 -2.0023527 -2.0023105 -2.0021931 -2.0021473 -1.4578947 -0.4118468 -0.3863340 -0.3535154 -0.2591899 -0.1985236 0.2392369 0.2755250 0.3083631 0.3132046 0.3232155 0.3604752 0.3795403 0.4481948 0.4633690 0.4708312 0.4729280 0.4740770 0.5642627 0.5990829 0.6689544 0.6794553 0.7596692 0.8482077 0.8700309 0.9407431 0.9542578 0.9666009 1.0123443 1.0291208 1.0512463 1.0903333 1.0962682 1.1042346 1.1274251 1.1965173 1.2569644 1.2696899 1.2760472 1.2828720 1.3010413 1.3210885 1.3992322 1.5460774 1.5972219 1.6459616 1.6781158 1.6837285 1.7179438 1.7769727 1.8126756 1.8601372 1.9126535 1.9202498 1.9950132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.30000 0.88000 4429 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841361 -3.3838192 -3.3811987 -3.3808861 -3.3765024 -3.3758711 -2.0033274 -2.0032745 -2.0031941 -2.0031708 -2.0031503 -2.0030633 -2.0023393 -2.0022855 -2.0021804 -2.0021321 -1.4575761 -0.4157888 -0.3844616 -0.3533733 -0.2538057 -0.2014268 0.2384747 0.2767195 0.3045032 0.3141900 0.3230694 0.3586402 0.3831301 0.4466783 0.4629738 0.4674370 0.4688242 0.4717626 0.5606829 0.6043903 0.6628923 0.6758991 0.7646253 0.8500921 0.8731398 0.9422241 0.9474822 0.9687136 1.0089795 1.0302496 1.0572158 1.0831450 1.0971856 1.1194331 1.1270645 1.2013630 1.2537226 1.2729530 1.2807548 1.2854535 1.3090739 1.3188168 1.4168769 1.5383010 1.5762118 1.6529324 1.6807587 1.6902999 1.7284682 1.7742139 1.8263506 1.8621798 1.9091387 1.9331278 1.9890999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.32000 0.88000 4430 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841665 -3.3835163 -3.3815032 -3.3808601 -3.3764718 -3.3758997 -2.0033278 -2.0032767 -2.0031937 -2.0031618 -2.0031375 -2.0030432 -2.0023207 -2.0022895 -2.0021678 -2.0021287 -1.4572333 -0.4192788 -0.3825086 -0.3538003 -0.2482047 -0.2043186 0.2354264 0.2791708 0.2997180 0.3157632 0.3240263 0.3574231 0.3867839 0.4444056 0.4617342 0.4640250 0.4655679 0.4694638 0.5584787 0.6080454 0.6559210 0.6725004 0.7675109 0.8517202 0.8805798 0.9348866 0.9399244 0.9740229 1.0087253 1.0345937 1.0540501 1.0721928 1.1114356 1.1308195 1.1389105 1.2053731 1.2471055 1.2752331 1.2853962 1.2878758 1.3168968 1.3228659 1.4352152 1.5258433 1.5510146 1.6538218 1.6805884 1.7044474 1.7392317 1.7706919 1.8379676 1.8647812 1.9117154 1.9360873 1.9876479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.34000 0.88000 4431 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842003 -3.3831952 -3.3818284 -3.3808315 -3.3764399 -3.3759308 -2.0033307 -2.0032920 -2.0032081 -2.0031834 -2.0031189 -2.0030353 -2.0023250 -2.0022953 -2.0021760 -2.0021313 -1.4568720 -0.4222614 -0.3805372 -0.3547390 -0.2425503 -0.2070871 0.2309429 0.2797659 0.2971657 0.3178437 0.3256234 0.3565593 0.3904001 0.4410832 0.4597437 0.4607483 0.4634886 0.4670934 0.5574656 0.6098676 0.6486946 0.6690301 0.7681526 0.8519375 0.8916248 0.9274509 0.9320680 0.9761513 1.0103763 1.0352129 1.0508324 1.0713084 1.1267545 1.1411409 1.1560382 1.2083450 1.2387159 1.2771014 1.2886127 1.2905816 1.3176386 1.3382130 1.4527285 1.5101201 1.5261524 1.6504973 1.6797730 1.7161788 1.7443459 1.7747724 1.8429856 1.8674391 1.9135710 1.9346314 1.9860586 1.9922236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.36000 0.88000 4432 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842357 -3.3828602 -3.3821671 -3.3808007 -3.3764058 -3.3759624 -2.0033227 -2.0032994 -2.0032042 -2.0031764 -2.0030880 -2.0030248 -2.0023234 -2.0022826 -2.0021720 -2.0021204 -1.4564986 -0.4246956 -0.3786087 -0.3561325 -0.2370052 -0.2096217 0.2259003 0.2754768 0.2996380 0.3203754 0.3275326 0.3558685 0.3938575 0.4368457 0.4571632 0.4578654 0.4623902 0.4646737 0.5572353 0.6098882 0.6417765 0.6650039 0.7671063 0.8504960 0.9012980 0.9243152 0.9268306 0.9746204 1.0108185 1.0338877 1.0509501 1.0811824 1.1387453 1.1549927 1.1729173 1.2113133 1.2299233 1.2785276 1.2904006 1.2951222 1.3200972 1.3562089 1.4648316 1.4937150 1.5064960 1.6467011 1.6765132 1.7157570 1.7532747 1.7835899 1.8392577 1.8645505 1.9072257 1.9468104 1.9815397 1.9980791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 663.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.38000 0.88000 4433 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842720 -3.3825176 -3.3825151 -3.3807702 -3.3763713 -3.3759950 -2.0033269 -2.0033111 -2.0032035 -2.0031805 -2.0030801 -2.0030260 -2.0023257 -2.0022891 -2.0021743 -2.0021180 -1.4561191 -0.4265533 -0.3767822 -0.3579298 -0.2317380 -0.2118105 0.2209315 0.2685225 0.3046697 0.3232725 0.3295389 0.3552753 0.3969703 0.4320863 0.4539422 0.4555887 0.4618687 0.4624895 0.5571553 0.6082815 0.6356502 0.6598170 0.7651427 0.8481971 0.8994093 0.9253823 0.9324658 0.9725766 1.0109382 1.0342998 1.0547489 1.0954406 1.1484534 1.1681783 1.1888948 1.2135351 1.2210880 1.2793290 1.2915952 1.3001694 1.3244387 1.3750278 1.4570325 1.4816348 1.5042648 1.6441322 1.6696415 1.7082737 1.7660596 1.7876254 1.8327015 1.8457747 1.9132095 1.9632351 1.9800573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.40000 0.88000 4434 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843085 -3.3828655 -3.3821726 -3.3807391 -3.3763364 -3.3760276 -2.0033229 -2.0033130 -2.0031963 -2.0031840 -2.0030575 -2.0030209 -2.0023224 -2.0022885 -2.0021690 -2.0021062 -1.4557397 -0.4278169 -0.3751100 -0.3600849 -0.2269487 -0.2135120 0.2164770 0.2609035 0.3100853 0.3263708 0.3314937 0.3548299 0.3995398 0.4272022 0.4502833 0.4540557 0.4597638 0.4625506 0.5564911 0.6052602 0.6306946 0.6530158 0.7630014 0.8466337 0.8906907 0.9263928 0.9426761 0.9767421 1.0122496 1.0360561 1.0625196 1.1101733 1.1558395 1.1787421 1.2024968 1.2134958 1.2163606 1.2796549 1.2926612 1.3049496 1.3312283 1.3925083 1.4372223 1.4741839 1.5160366 1.6435869 1.6595323 1.7010447 1.7711644 1.7833168 1.8251089 1.8308675 1.9233954 1.9777290 1.9799431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.42000 0.88000 4435 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843447 -3.3832137 -3.3818301 -3.3807084 -3.3763019 -3.3760600 -2.0033251 -2.0033158 -2.0031906 -2.0031820 -2.0030421 -2.0030162 -2.0023166 -2.0022888 -2.0021670 -2.0021013 -1.4553664 -0.4284801 -0.3736344 -0.3625581 -0.2229733 -0.2144533 0.2128496 0.2533278 0.3151010 0.3292420 0.3334105 0.3546727 0.4013675 0.4224717 0.4463527 0.4535214 0.4575416 0.4632304 0.5546248 0.6009179 0.6269883 0.6445962 0.7613045 0.8470834 0.8819638 0.9249740 0.9495517 0.9905393 1.0149994 1.0399538 1.0728679 1.1238491 1.1580290 1.1863795 1.2074740 1.2146450 1.2188491 1.2796851 1.2930448 1.3080364 1.3402554 1.4057861 1.4167861 1.4789341 1.5286207 1.6422986 1.6513202 1.6946225 1.7527940 1.7780839 1.8214787 1.8291284 1.9319297 1.9756728 1.9949704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.44000 0.88000 4436 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843800 -3.3835539 -3.3814958 -3.3806779 -3.3762681 -3.3760917 -2.0033280 -2.0033172 -2.0031891 -2.0031762 -2.0030305 -2.0030042 -2.0023061 -2.0022712 -2.0021607 -2.0020930 -1.4550049 -0.4285469 -0.3723843 -0.3653145 -0.2204968 -0.2140128 0.2102705 0.2461033 0.3194592 0.3310465 0.3356265 0.3549749 0.4023468 0.4180895 0.4423512 0.4541214 0.4555185 0.4641306 0.5513187 0.5951825 0.6240750 0.6351370 0.7606590 0.8499069 0.8757229 0.9213995 0.9541189 1.0093105 1.0200224 1.0460854 1.0849205 1.1359113 1.1532713 1.1914673 1.2078283 1.2182684 1.2230611 1.2799957 1.2919652 1.3089523 1.3516724 1.3931863 1.4219098 1.4967027 1.5391499 1.6320320 1.6553459 1.6879753 1.7254816 1.7659396 1.8248144 1.8327284 1.9352321 1.9753674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.46000 0.88000 4437 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844138 -3.3838807 -3.3811756 -3.3806484 -3.3762355 -3.3761222 -2.0033484 -2.0033177 -2.0031896 -2.0031733 -2.0030001 -2.0029878 -2.0023011 -2.0022713 -2.0021551 -2.0020839 -1.4546608 -0.4280313 -0.3713728 -0.3683230 -0.2197227 -0.2120490 0.2088794 0.2394010 0.3231014 0.3314044 0.3381005 0.3558043 0.4025132 0.4141932 0.4384568 0.4537760 0.4558204 0.4651332 0.5467627 0.5878501 0.6210242 0.6256426 0.7617496 0.8543895 0.8735665 0.9174814 0.9564909 1.0257958 1.0312650 1.0538780 1.0979902 1.1427924 1.1471746 1.1936876 1.2090439 1.2184689 1.2259405 1.2809463 1.2889102 1.3097060 1.3625381 1.3755187 1.4396382 1.5221384 1.5470910 1.6209297 1.6629853 1.6810377 1.6982062 1.7513883 1.8236364 1.8436348 1.9302524 1.9788837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.48000 0.88000 4438 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844453 -3.3841896 -3.3808741 -3.3806208 -3.3762051 -3.3761508 -2.0033576 -2.0033273 -2.0031810 -2.0031704 -2.0029902 -2.0029624 -2.0022962 -2.0022655 -2.0021697 -2.0020690 -1.4543391 -0.4269573 -0.3715574 -0.3705953 -0.2195848 -0.2096833 0.2087366 0.2333271 0.3259808 0.3307202 0.3402894 0.3570592 0.4020600 0.4108961 0.4347960 0.4523950 0.4583777 0.4661635 0.5414133 0.5787998 0.6168747 0.6171606 0.7652305 0.8588425 0.8768685 0.9144457 0.9568471 1.0351974 1.0504590 1.0628665 1.1112979 1.1320825 1.1552558 1.1919095 1.2091239 1.2166917 1.2264034 1.2831569 1.2860642 1.3117895 1.3487499 1.3856204 1.4613354 1.5496750 1.5536259 1.6115968 1.6586829 1.6773443 1.6832521 1.7375211 1.8216066 1.8552887 1.9184452 1.9810708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 791.024 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 0.88000 4439 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844753 -3.3844746 -3.3805969 -3.3805956 -3.3761773 -3.3761772 -2.0033860 -2.0033298 -2.0031809 -2.0031681 -2.0029763 -2.0029501 -2.0023076 -2.0022975 -2.0021674 -2.0020735 -1.4540442 -0.4253582 -0.3749862 -0.3700381 -0.2194698 -0.2075732 0.2098168 0.2279465 0.3279541 0.3293998 0.3419846 0.3585184 0.4012366 0.4082685 0.4314462 0.4514574 0.4614734 0.4671535 0.5357890 0.5683079 0.6099249 0.6114686 0.7713952 0.8625905 0.8850406 0.9132742 0.9559330 1.0435656 1.0672675 1.0726118 1.1217437 1.1240677 1.1610743 1.1867511 1.2078619 1.2141633 1.2238462 1.2846795 1.2873623 1.3152010 1.3302948 1.4030436 1.4843325 1.5556979 1.5775722 1.6063495 1.6405571 1.6653409 1.6958756 1.7262416 1.8196676 1.8658793 1.9033064 1.9743007 1.9998833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 0.88000 4440 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847321 -3.3845015 -3.3805733 -3.3803468 -3.3762015 -3.3761512 -2.0033916 -2.0033304 -2.0031766 -2.0031683 -2.0029711 -2.0029354 -2.0023000 -2.0022805 -2.0021563 -2.0020640 -1.4537804 -0.4232772 -0.3785839 -0.3696682 -0.2192486 -0.2058760 0.2120026 0.2233020 0.3276018 0.3289396 0.3433226 0.3599502 0.4002722 0.4063655 0.4284419 0.4510613 0.4646821 0.4681187 0.5303550 0.5570991 0.6033916 0.6055146 0.7799644 0.8664003 0.8949389 0.9155521 0.9545389 1.0485294 1.0792138 1.0808021 1.1195344 1.1310856 1.1623727 1.1842219 1.2057367 1.2118164 1.2195602 1.2859504 1.2922264 1.3128422 1.3221589 1.4193674 1.5052021 1.5576347 1.5872857 1.6114128 1.6306979 1.6588337 1.7060793 1.7227259 1.8179907 1.8740656 1.8876699 1.9578908 1.9848671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.54000 0.88000 4441 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849568 -3.3845247 -3.3805532 -3.3801282 -3.3762219 -3.3761289 -2.0033772 -2.0033156 -2.0031675 -2.0031577 -2.0029626 -2.0029407 -2.0023100 -2.0022956 -2.0021547 -2.0020758 -1.4535511 -0.4207670 -0.3823178 -0.3694492 -0.2189355 -0.2045914 0.2150688 0.2194144 0.3257215 0.3286371 0.3445370 0.3611770 0.3993233 0.4051594 0.4257748 0.4512867 0.4672085 0.4694617 0.5255063 0.5460199 0.5960170 0.6008991 0.7901215 0.8704590 0.9029282 0.9236308 0.9533405 1.0469413 1.0828921 1.0882920 1.1219810 1.1351879 1.1618008 1.1874831 1.2027468 1.2093923 1.2152132 1.2880539 1.2931771 1.3054645 1.3296948 1.4312086 1.5191864 1.5583740 1.5836568 1.6110594 1.6368992 1.6666846 1.7067678 1.7337641 1.8168771 1.8718079 1.8801740 1.9371594 1.9708536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1128.097 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.28000 0.56000 0.88000 4442 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851459 -3.3845444 -3.3805366 -3.3799450 -3.3762395 -3.3761100 -2.0033855 -2.0033173 -2.0031716 -2.0031569 -2.0029639 -2.0029362 -2.0023277 -2.0022983 -2.0021569 -2.0020673 -1.4533594 -0.4178934 -0.3861462 -0.3693407 -0.2185822 -0.2036671 0.2162130 0.2187544 0.3237518 0.3273791 0.3457210 0.3621236 0.3984857 0.4045507 0.4234381 0.4521918 0.4680860 0.4717645 0.5214798 0.5358597 0.5884452 0.5975004 0.8007112 0.8746562 0.9086140 0.9364753 0.9530682 1.0391124 1.0796743 1.0953393 1.1198516 1.1445251 1.1609708 1.1921833 1.1999383 1.2068301 1.2116866 1.2819978 1.2920329 1.3118479 1.3405108 1.4354817 1.5229758 1.5588345 1.5799838 1.6112175 1.6448505 1.6793422 1.7155250 1.7481304 1.8161708 1.8606599 1.8787518 1.9170647 1.9593760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 0.88000 4443 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852961 -3.3845600 -3.3805240 -3.3797986 -3.3762538 -3.3760952 -2.0033741 -2.0033297 -2.0031691 -2.0031621 -2.0029646 -2.0029313 -2.0023331 -2.0022934 -2.0021573 -2.0020666 -1.4532078 -0.4147416 -0.3900085 -0.3693038 -0.2182450 -0.2030357 0.2138153 0.2224871 0.3217550 0.3256989 0.3468009 0.3627824 0.3978124 0.4043944 0.4214517 0.4537679 0.4680251 0.4739771 0.5182611 0.5274205 0.5815750 0.5949886 0.8104283 0.8790613 0.9133230 0.9487622 0.9562875 1.0287022 1.0701908 1.1006315 1.1179944 1.1522074 1.1614425 1.1964575 1.1974118 1.2063655 1.2099238 1.2721618 1.2940837 1.3212900 1.3539425 1.4316116 1.5181583 1.5590876 1.5793065 1.6119878 1.6607068 1.6814815 1.7375018 1.7613870 1.8148043 1.8518563 1.8721117 1.9025585 1.9506621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1209.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.60000 0.88000 4444 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854056 -3.3845710 -3.3805139 -3.3796940 -3.3762638 -3.3760844 -2.0033782 -2.0033159 -2.0031731 -2.0031531 -2.0029668 -2.0029356 -2.0023663 -2.0022980 -2.0021597 -2.0020717 -1.4530981 -0.4114477 -0.3937914 -0.3693040 -0.2179714 -0.2026340 0.2121099 0.2258118 0.3198422 0.3242096 0.3476575 0.3631918 0.3973287 0.4044919 0.4198918 0.4558654 0.4673282 0.4755748 0.5153654 0.5217477 0.5760741 0.5932449 0.8180574 0.8836633 0.9166740 0.9532918 0.9681672 1.0184404 1.0585826 1.1036042 1.1148128 1.1552069 1.1673329 1.1927633 1.2001677 1.2078670 1.2098679 1.2638417 1.2959589 1.3313582 1.3681711 1.4225789 1.5085726 1.5591746 1.5811402 1.6130504 1.6792468 1.6817838 1.7597432 1.7732581 1.8101039 1.8426379 1.8674513 1.8962703 1.9423322 1.9869286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 0.88000 4445 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854721 -3.3845780 -3.3805083 -3.3796293 -3.3762697 -3.3760779 -2.0033678 -2.0033124 -2.0031748 -2.0031530 -2.0029841 -2.0029416 -2.0023676 -2.0022804 -2.0021648 -2.0020717 -1.4530317 -0.4083461 -0.3971786 -0.3693153 -0.2177951 -0.2024135 0.2110973 0.2281318 0.3183745 0.3232581 0.3482017 0.3634150 0.3970397 0.4046567 0.4188725 0.4580336 0.4661822 0.4765011 0.5126721 0.5192492 0.5724982 0.5922139 0.8228017 0.8876437 0.9182019 0.9558151 0.9803851 1.0093303 1.0499058 1.1019919 1.1129314 1.1591593 1.1726162 1.1872374 1.2023447 1.2084549 1.2124514 1.2578554 1.2970944 1.3401292 1.3799455 1.4133222 1.4990265 1.5590920 1.5834119 1.6141481 1.6791533 1.6982899 1.7751827 1.7841529 1.8007894 1.8316812 1.8714794 1.8976902 1.9315851 1.9715341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.64000 0.88000 4446 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854950 -3.3845804 -3.3805066 -3.3796076 -3.3762714 -3.3760762 -2.0033761 -2.0033124 -2.0031715 -2.0031568 -2.0029863 -2.0029421 -2.0023852 -2.0022820 -2.0021822 -2.0020738 -1.4530095 -0.4067197 -0.3988989 -0.3693210 -0.2177344 -0.2023438 0.2107610 0.2289675 0.3178162 0.3229392 0.3483866 0.3634839 0.3969424 0.4047273 0.4185121 0.4591459 0.4654473 0.4767956 0.5115451 0.5186443 0.5712542 0.5918731 0.8243909 0.8893165 0.9185075 0.9568485 0.9869149 1.0040463 1.0468990 1.0999087 1.1129796 1.1611043 1.1752047 1.1840090 1.2025670 1.2087497 1.2137151 1.2556000 1.2974287 1.3436352 1.3847222 1.4092055 1.4948957 1.5590575 1.5843252 1.6145784 1.6787493 1.7056858 1.7816758 1.7909058 1.7930673 1.8256895 1.8760572 1.9004123 1.9243144 1.9655511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.237 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.26000 0.90000 4447 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842461 -3.3841948 -3.3808207 -3.3807693 -3.3765571 -3.3758201 -2.0033246 -2.0032616 -2.0031942 -2.0031772 -2.0031651 -2.0030914 -2.0023507 -2.0023077 -2.0021919 -2.0021490 -1.4582020 -0.4076103 -0.3880330 -0.3539641 -0.2645664 -0.1956769 0.2376604 0.2766860 0.3099281 0.3126132 0.3252559 0.3626822 0.3761188 0.4496178 0.4630517 0.4741087 0.4766547 0.4770156 0.5685980 0.5931348 0.6740717 0.6839492 0.7531975 0.8489123 0.8681230 0.9344738 0.9595787 0.9700742 1.0148068 1.0278391 1.0430828 1.0874717 1.0884334 1.1065169 1.1328724 1.1915503 1.2544601 1.2631835 1.2774780 1.2805100 1.2965686 1.3244310 1.3833720 1.5534051 1.6146008 1.6407494 1.6677862 1.6832258 1.7089064 1.7756746 1.7961966 1.8617670 1.9094007 1.9208893 1.9935315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.28000 0.90000 4448 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842514 -3.3839502 -3.3810664 -3.3807686 -3.3765302 -3.3758453 -2.0033279 -2.0032685 -2.0031948 -2.0031806 -2.0031628 -2.0030799 -2.0023492 -2.0022988 -2.0021880 -2.0021440 -1.4578766 -0.4117917 -0.3861651 -0.3538215 -0.2591455 -0.1984967 0.2389147 0.2762036 0.3077317 0.3134958 0.3226983 0.3609637 0.3795578 0.4481593 0.4630724 0.4707970 0.4725644 0.4743258 0.5641435 0.5983895 0.6676552 0.6801313 0.7603358 0.8514564 0.8695341 0.9385288 0.9536898 0.9706191 1.0124792 1.0294253 1.0462406 1.0878104 1.0928531 1.1078449 1.1309852 1.1964322 1.2572086 1.2701117 1.2756433 1.2831480 1.3015619 1.3214532 1.3990347 1.5469285 1.5937035 1.6510537 1.6782838 1.6874247 1.7188873 1.7748970 1.8115298 1.8614799 1.9070466 1.9225397 1.9907292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 810.316 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.30000 0.90000 4449 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842806 -3.3836574 -3.3813600 -3.3807438 -3.3765004 -3.3758727 -2.0033247 -2.0032750 -2.0031920 -2.0031622 -2.0031494 -2.0030644 -2.0023400 -2.0022867 -2.0021808 -2.0021310 -1.4575220 -0.4155690 -0.3841744 -0.3542554 -0.2534274 -0.2013663 0.2375279 0.2780054 0.3026950 0.3149801 0.3223887 0.3598732 0.3831058 0.4461174 0.4623606 0.4673938 0.4688612 0.4718376 0.5610433 0.6021894 0.6602224 0.6764075 0.7659104 0.8547006 0.8742648 0.9346162 0.9446802 0.9751087 1.0118537 1.0317759 1.0460461 1.0767705 1.1021937 1.1261391 1.1353837 1.2008205 1.2536934 1.2738367 1.2796969 1.2859594 1.3104640 1.3206575 1.4161980 1.5350457 1.5673751 1.6559393 1.6834485 1.7011306 1.7333820 1.7682568 1.8267462 1.8660338 1.9036486 1.9239970 1.9909428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.32000 0.90000 4450 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843135 -3.3833449 -3.3816760 -3.3807163 -3.3764693 -3.3759029 -2.0033300 -2.0032916 -2.0032067 -2.0031844 -2.0031407 -2.0030566 -2.0023231 -2.0022929 -2.0021813 -2.0021353 -1.4571443 -0.4188780 -0.3821229 -0.3552034 -0.2475733 -0.2041800 0.2338835 0.2808767 0.2968267 0.3169763 0.3236560 0.3590880 0.3866720 0.4431634 0.4607962 0.4640393 0.4661962 0.4692926 0.5592154 0.6043319 0.6525216 0.6726693 0.7690648 0.8563132 0.8836248 0.9272118 0.9362397 0.9774895 1.0119284 1.0313511 1.0459047 1.0723087 1.1188053 1.1388323 1.1480132 1.2044011 1.2465759 1.2766075 1.2846955 1.2881969 1.3185876 1.3250158 1.4338720 1.5192886 1.5403241 1.6552340 1.6856281 1.7175435 1.7417814 1.7666832 1.8392272 1.8700223 1.9077346 1.9207421 1.9934202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.116 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.34000 0.90000 4451 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843487 -3.3830167 -3.3820083 -3.3806867 -3.3764358 -3.3759341 -2.0033305 -2.0032962 -2.0032042 -2.0031844 -2.0031172 -2.0030377 -2.0023274 -2.0022962 -2.0021766 -2.0021306 -1.4567499 -0.4216705 -0.3800718 -0.3566033 -0.2417393 -0.2068337 0.2290047 0.2799468 0.2952079 0.3194230 0.3256513 0.3583851 0.3901525 0.4392723 0.4584664 0.4609228 0.4645252 0.4667787 0.5583749 0.6047975 0.6451093 0.6685760 0.7699519 0.8552152 0.8959620 0.9201980 0.9305707 0.9758244 1.0103781 1.0278354 1.0492010 1.0802704 1.1358609 1.1474508 1.1659464 1.2072914 1.2385685 1.2788556 1.2883835 1.2916961 1.3212325 1.3399003 1.4507524 1.5010620 1.5148840 1.6526321 1.6857172 1.7221158 1.7449243 1.7793601 1.8441718 1.8733812 1.9067292 1.9261259 1.9844508 1.9968589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.36000 0.90000 4452 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843845 -3.3826768 -3.3823524 -3.3806562 -3.3764015 -3.3759658 -2.0033160 -2.0033039 -2.0031969 -2.0031764 -2.0030846 -2.0030213 -2.0023242 -2.0023003 -2.0021686 -2.0021168 -1.4563453 -0.4239119 -0.3780820 -0.3583979 -0.2360765 -0.2092316 0.2237641 0.2733584 0.2994627 0.3222510 0.3279652 0.3576638 0.3934035 0.4347224 0.4554346 0.4582460 0.4631162 0.4648354 0.5580055 0.6037093 0.6384476 0.6635948 0.7692429 0.8520284 0.9025493 0.9196980 0.9292715 0.9719465 1.0084368 1.0269462 1.0548932 1.0946633 1.1495691 1.1580268 1.1832670 1.2102685 1.2298651 1.2805805 1.2903096 1.2972988 1.3250480 1.3576748 1.4614366 1.4844821 1.4945104 1.6502635 1.6822262 1.7112165 1.7592970 1.7912032 1.8415119 1.8672570 1.9043676 1.9424814 1.9784596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.38000 0.90000 4453 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844215 -3.3827027 -3.3823326 -3.3806250 -3.3763662 -3.3759985 -2.0033186 -2.0033116 -2.0031898 -2.0031817 -2.0030688 -2.0030233 -2.0023254 -2.0023046 -2.0021699 -2.0021095 -1.4559372 -0.4255797 -0.3762105 -0.3605378 -0.2307314 -0.2112840 0.2187554 0.2652189 0.3052320 0.3253482 0.3303578 0.3569395 0.3962517 0.4298852 0.4518158 0.4561992 0.4608546 0.4644084 0.5574131 0.6012654 0.6329114 0.6571779 0.7677113 0.8486656 0.8960726 0.9254707 0.9347944 0.9714615 1.0081449 1.0294542 1.0626568 1.1105205 1.1587409 1.1698587 1.1986889 1.2126634 1.2212059 1.2817380 1.2915605 1.3033373 1.3309530 1.3763260 1.4488296 1.4745732 1.4943648 1.6491621 1.6726496 1.7026965 1.7719680 1.7939880 1.8390357 1.8456192 1.9149460 1.9588731 1.9767438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.40000 0.90000 4454 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844583 -3.3830531 -3.3819881 -3.3805943 -3.3763314 -3.3760311 -2.0033223 -2.0033160 -2.0031824 -2.0031819 -2.0030589 -2.0030208 -2.0023215 -2.0023045 -2.0021696 -2.0021054 -1.4555321 -0.4266616 -0.3745065 -0.3629790 -0.2258604 -0.2128957 0.2143843 0.2569667 0.3109096 0.3284916 0.3326752 0.3563570 0.3985075 0.4250729 0.4478152 0.4549744 0.4583546 0.4647249 0.5559110 0.5976379 0.6286550 0.6490570 0.7660900 0.8470030 0.8874935 0.9237879 0.9441791 0.9798072 1.0105924 1.0349008 1.0720215 1.1255752 1.1640311 1.1799337 1.2105160 1.2128388 1.2167259 1.2823850 1.2923890 1.3083854 1.3390735 1.3937213 1.4272604 1.4692199 1.5072189 1.6495106 1.6591245 1.6981903 1.7730996 1.7881259 1.8277609 1.8391580 1.9277119 1.9700429 1.9778735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.42000 0.90000 4455 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844941 -3.3833983 -3.3816493 -3.3805640 -3.3762971 -3.3760631 -2.0033267 -2.0033154 -2.0031818 -2.0031767 -2.0030360 -2.0030114 -2.0023126 -2.0022995 -2.0021644 -2.0020976 -1.4551363 -0.4271560 -0.3730084 -0.3656838 -0.2216896 -0.2139045 0.2109351 0.2490258 0.3160134 0.3311373 0.3349560 0.3561646 0.4000128 0.4205061 0.4436488 0.4547477 0.4559547 0.4653638 0.5530786 0.5928819 0.6253836 0.6394666 0.7650885 0.8479946 0.8803637 0.9195826 0.9492371 0.9955992 1.0169988 1.0425625 1.0827367 1.1388264 1.1636972 1.1874681 1.2090283 1.2165617 1.2214053 1.2829380 1.2922085 1.3110058 1.3496396 1.4014249 1.4128425 1.4774400 1.5198204 1.6417667 1.6556335 1.6947591 1.7539475 1.7777165 1.8270330 1.8386635 1.9376001 1.9684132 1.9914901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.44000 0.90000 4456 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845289 -3.3837327 -3.3813216 -3.3805343 -3.3762638 -3.3760943 -2.0033309 -2.0033168 -2.0031797 -2.0031745 -2.0029990 -2.0029851 -2.0023057 -2.0022848 -2.0021544 -2.0020827 -1.4547560 -0.4270722 -0.3717407 -0.3686183 -0.2187638 -0.2138302 0.2086014 0.2415950 0.3203834 0.3324929 0.3374491 0.3566139 0.4007155 0.4163463 0.4395181 0.4537666 0.4555911 0.4661627 0.5489146 0.5868724 0.6223058 0.6291770 0.7654775 0.8516695 0.8760549 0.9152394 0.9505860 1.0133892 1.0281457 1.0517508 1.0946600 1.1494946 1.1575055 1.1922558 1.2083964 1.2181722 1.2258482 1.2841489 1.2902476 1.3119444 1.3620518 1.3820129 1.4278695 1.4976666 1.5304611 1.6281992 1.6619759 1.6908883 1.7267437 1.7629214 1.8332850 1.8394493 1.9372280 1.9716563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.46000 0.90000 4457 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845615 -3.3840510 -3.3810103 -3.3805059 -3.3762320 -3.3761237 -2.0033522 -2.0033180 -2.0031798 -2.0031685 -2.0029848 -2.0029672 -2.0023025 -2.0022895 -2.0021543 -2.0020757 -1.4543967 -0.4264283 -0.3717593 -0.3707074 -0.2176703 -0.2121461 0.2074950 0.2347934 0.3239565 0.3324322 0.3399375 0.3577579 0.4007050 0.4127229 0.4355777 0.4518884 0.4574195 0.4670204 0.5437479 0.5793489 0.6184076 0.6193247 0.7680289 0.8571488 0.8754710 0.9119447 0.9497374 1.0287116 1.0443977 1.0618059 1.1072558 1.1454288 1.1599726 1.1938056 1.2087004 1.2173546 1.2266216 1.2859299 1.2873593 1.3135578 1.3569649 1.3816175 1.4480749 1.5245026 1.5388559 1.6162687 1.6702917 1.6863717 1.6991485 1.7474003 1.8310595 1.8495711 1.9262020 1.9792803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.48000 0.90000 4458 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845924 -3.3843497 -3.3807205 -3.3804794 -3.3762028 -3.3761513 -2.0033706 -2.0033212 -2.0031803 -2.0031679 -2.0029859 -2.0029538 -2.0023057 -2.0022933 -2.0021555 -2.0020735 -1.4540638 -0.4252527 -0.3750689 -0.3699125 -0.2174043 -0.2099089 0.2076428 0.2286957 0.3266486 0.3313694 0.3420408 0.3594123 0.4001867 0.4097386 0.4319361 0.4504160 0.4599903 0.4678604 0.5380480 0.5701534 0.6106499 0.6133008 0.7732412 0.8625514 0.8796035 0.9104589 0.9478964 1.0407120 1.0631979 1.0721062 1.1193679 1.1338940 1.1663265 1.1910819 1.2084210 1.2149349 1.2245845 1.2853206 1.2895866 1.3166981 1.3377447 1.3983710 1.4708677 1.5439572 1.5550330 1.6068589 1.6664577 1.6800201 1.6881896 1.7334084 1.8274218 1.8604010 1.9105724 1.9812004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 831.109 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.50000 0.90000 4459 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846211 -3.3846207 -3.3804564 -3.3804557 -3.3761766 -3.3761763 -2.0033868 -2.0033378 -2.0031752 -2.0031716 -2.0029492 -2.0029339 -2.0022972 -2.0022871 -2.0021549 -2.0020705 -1.4537619 -0.4235823 -0.3785291 -0.3693276 -0.2171890 -0.2079330 0.2089815 0.2233518 0.3282507 0.3297507 0.3437165 0.3612564 0.3994004 0.4074795 0.4286469 0.4494664 0.4630092 0.4686196 0.5322718 0.5595920 0.6037646 0.6067805 0.7810312 0.8667143 0.8880495 0.9116449 0.9459019 1.0494607 1.0805563 1.0822278 1.1241326 1.1287672 1.1689976 1.1871271 1.2073104 1.2122890 1.2207817 1.2858240 1.2941665 1.3185699 1.3240103 1.4154628 1.4937114 1.5479350 1.5828135 1.6025015 1.6460001 1.6717627 1.6994724 1.7236149 1.8239941 1.8696898 1.8943511 1.9721232 1.9985284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5171.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.52000 0.90000 4460 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848626 -3.3846461 -3.3804338 -3.3802220 -3.3761992 -3.3761519 -2.0033950 -2.0033239 -2.0031729 -2.0031617 -2.0029577 -2.0029316 -2.0023040 -2.0022803 -2.0021498 -2.0020643 -1.4534953 -0.4214641 -0.3821116 -0.3689241 -0.2168860 -0.2063790 0.2113467 0.2187921 0.3275637 0.3289204 0.3451431 0.3629841 0.3985451 0.4059805 0.4257327 0.4491592 0.4660920 0.4692934 0.5268086 0.5484251 0.5979553 0.5999052 0.7906716 0.8703804 0.8976921 0.9169066 0.9444048 1.0528006 1.0894726 1.0924443 1.1226166 1.1313906 1.1678000 1.1876942 1.2048513 1.2101005 1.2164710 1.2878966 1.2954202 1.3097590 1.3306157 1.4298059 1.5131516 1.5497005 1.5899139 1.6168788 1.6320205 1.6663614 1.7056696 1.7252813 1.8210269 1.8717623 1.8831291 1.9549448 1.9853717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.54000 0.90000 4461 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850704 -3.3846678 -3.3804160 -3.3800212 -3.3762181 -3.3761315 -2.0033991 -2.0033274 -2.0031699 -2.0031589 -2.0029602 -2.0029424 -2.0023202 -2.0023021 -2.0021528 -2.0020760 -1.4532675 -0.4189538 -0.3857842 -0.3686661 -0.2165167 -0.2052316 0.2143293 0.2151643 0.3255501 0.3281512 0.3464912 0.3643977 0.3977409 0.4051974 0.4231776 0.4496085 0.4683504 0.4703798 0.5219567 0.5375367 0.5910517 0.5952216 0.8009881 0.8744133 0.9053647 0.9272793 0.9441799 1.0486379 1.0889553 1.1004383 1.1228116 1.1364784 1.1665236 1.1912205 1.2022481 1.2072833 1.2134043 1.2851727 1.2913692 1.3140536 1.3413972 1.4385184 1.5249744 1.5500256 1.5872466 1.6175120 1.6431718 1.6692174 1.7077718 1.7382410 1.8185548 1.8611570 1.8833233 1.9349492 1.9728760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 632.418 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.56000 0.90000 4462 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852406 -3.3846852 -3.3804011 -3.3798559 -3.3762337 -3.3761148 -2.0033962 -2.0033222 -2.0031698 -2.0031596 -2.0029619 -2.0029339 -2.0023302 -2.0022974 -2.0021538 -2.0020727 -1.4530817 -0.4161206 -0.3895042 -0.3685158 -0.2161364 -0.2044288 0.2119815 0.2180315 0.3235304 0.3266189 0.3477685 0.3654177 0.3970633 0.4049949 0.4209916 0.4509078 0.4686361 0.4726393 0.5178420 0.5278137 0.5840491 0.5921821 0.8105777 0.8794657 0.9106854 0.9391603 0.9477823 1.0387433 1.0801984 1.1067465 1.1203919 1.1475546 1.1651768 1.1955761 1.2002562 1.2053889 1.2115391 1.2746251 1.2937683 1.3231933 1.3552059 1.4396882 1.5268473 1.5491558 1.5855303 1.6154076 1.6566586 1.6765049 1.7208250 1.7530218 1.8161837 1.8514859 1.8810675 1.9166131 1.9620843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.496 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.58000 0.90000 4463 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853701 -3.3846986 -3.3803897 -3.3797300 -3.3762460 -3.3761012 -2.0033684 -2.0033143 -2.0031688 -2.0031519 -2.0029607 -2.0029226 -2.0023652 -2.0022878 -2.0021692 -2.0020667 -1.4529401 -0.4130588 -0.3932034 -0.3684380 -0.2158003 -0.2039005 0.2097631 0.2214301 0.3216087 0.3248984 0.3488661 0.3660643 0.3965439 0.4051619 0.4192122 0.4530492 0.4678781 0.4747502 0.5142122 0.5203206 0.5781156 0.5900565 0.8181867 0.8857629 0.9139903 0.9448321 0.9606946 1.0269144 1.0663082 1.1092716 1.1203713 1.1546324 1.1685046 1.1963779 1.1998605 1.2060142 1.2109012 1.2652639 1.2958507 1.3333754 1.3709330 1.4341789 1.5204546 1.5476437 1.5860746 1.6155289 1.6720929 1.6786592 1.7439778 1.7670551 1.8128735 1.8444989 1.8749096 1.9036470 1.9516114 1.9907860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.60000 0.90000 4464 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847078 -3.3803823 -3.3796451 -3.3762541 -3.3760928 -2.0033747 -2.0033154 -2.0031747 -2.0031527 -2.0029656 -2.0029405 -2.0023859 -2.0022852 -2.0021743 -2.0020718 -1.4528448 -0.4099454 -0.3967281 -0.3684038 -0.2155532 -0.2035850 0.2082924 0.2241650 0.3199566 0.3235530 0.3496667 0.3664234 0.3961941 0.4054495 0.4179234 0.4558222 0.4662983 0.4762336 0.5105739 0.5162009 0.5738144 0.5886920 0.8231734 0.8924277 0.9153796 0.9484940 0.9760609 1.0157648 1.0521156 1.1067897 1.1218369 1.1593144 1.1751750 1.1910133 1.2031425 1.2072572 1.2102054 1.2578249 1.2972338 1.3433440 1.3859474 1.4254850 1.5101631 1.5463899 1.5879563 1.6163848 1.6771015 1.6895349 1.7661358 1.7797147 1.8073082 1.8377701 1.8707713 1.8981375 1.9366670 1.9766819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.62000 0.90000 4465 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855036 -3.3847130 -3.3803788 -3.3796022 -3.3762581 -3.3760887 -2.0033728 -2.0033223 -2.0031791 -2.0031547 -2.0029837 -2.0029412 -2.0023910 -2.0022811 -2.0021801 -2.0020714 -1.4527968 -0.4073690 -0.3995059 -0.3683921 -0.2154232 -0.2034382 0.2075609 0.2257008 0.3189579 0.3228531 0.3500874 0.3665786 0.3960205 0.4056544 0.4172352 0.4585127 0.4643005 0.4769805 0.5080994 0.5147093 0.5715541 0.5880197 0.8255583 0.8971360 0.9155088 0.9508168 0.9889446 1.0068504 1.0423668 1.1034924 1.1231629 1.1633577 1.1803004 1.1856675 1.2048566 1.2084931 1.2097976 1.2534779 1.2978570 1.3501616 1.3959036 1.4187311 1.5021552 1.5457240 1.5894421 1.6170306 1.6766063 1.7004265 1.7802901 1.7894598 1.8003841 1.8310660 1.8720861 1.9009558 1.9187654 1.9706598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.24000 0.92000 4466 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843528 -3.3843073 -3.3807046 -3.3806595 -3.3765811 -3.3757969 -2.0033168 -2.0032496 -2.0031804 -2.0031742 -2.0031702 -2.0030939 -2.0023474 -2.0023027 -2.0021905 -2.0021462 -1.4585112 -0.4031744 -0.3897084 -0.3544151 -0.2699249 -0.1929333 0.2344642 0.2792030 0.3097464 0.3121454 0.3295619 0.3647779 0.3728635 0.4510194 0.4624197 0.4772527 0.4795684 0.4810287 0.5738055 0.5873220 0.6794668 0.6885482 0.7453249 0.8497832 0.8664735 0.9266247 0.9631227 0.9734044 1.0162665 1.0185035 1.0477319 1.0737093 1.0881422 1.1149822 1.1396016 1.1862273 1.2475724 1.2555640 1.2782506 1.2823243 1.2933882 1.3287446 1.3700465 1.5586831 1.6267622 1.6343200 1.6558994 1.6795088 1.7025650 1.7699441 1.7797757 1.8673240 1.9069285 1.9326979 1.9889496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.26000 0.92000 4467 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843593 -3.3840748 -3.3809393 -3.3806574 -3.3765559 -3.3758205 -2.0033210 -2.0032606 -2.0031867 -2.0031659 -2.0031636 -2.0030902 -2.0023501 -2.0023068 -2.0021912 -2.0021459 -1.4581838 -0.4075532 -0.3878753 -0.3542792 -0.2645126 -0.1956313 0.2374493 0.2770523 0.3096651 0.3129383 0.3244785 0.3631955 0.3761406 0.4496294 0.4627682 0.4740650 0.4758497 0.4776761 0.5685919 0.5924699 0.6727100 0.6845275 0.7540007 0.8522794 0.8671939 0.9328467 0.9586583 0.9729009 1.0148783 1.0281349 1.0402247 1.0808318 1.0951646 1.1032872 1.1370002 1.1912899 1.2552761 1.2628040 1.2773093 1.2810332 1.2971186 1.3249935 1.3832363 1.5539846 1.6069844 1.6475647 1.6706406 1.6858491 1.7095861 1.7747579 1.7950162 1.8622447 1.9015606 1.9277048 1.9892601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.28000 0.92000 4468 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843881 -3.3837950 -3.3812204 -3.3806338 -3.3765274 -3.3758475 -2.0033237 -2.0032714 -2.0031990 -2.0031772 -2.0031597 -2.0030803 -2.0023458 -2.0022844 -2.0021942 -2.0021355 -1.4578222 -0.4115829 -0.3858778 -0.3547289 -0.2587300 -0.1984335 0.2381615 0.2770134 0.3065548 0.3143417 0.3214899 0.3622585 0.3795648 0.4477883 0.4625184 0.4707167 0.4718854 0.4749138 0.5646535 0.5963302 0.6647685 0.6805138 0.7619907 0.8565404 0.8698049 0.9319582 0.9496253 0.9764577 1.0139823 1.0326934 1.0377965 1.0828437 1.0909145 1.1176817 1.1398450 1.1958130 1.2575830 1.2697625 1.2751415 1.2839871 1.3031266 1.3232398 1.3985954 1.5432934 1.5810090 1.6557914 1.6823067 1.6977878 1.7245433 1.7703771 1.8115318 1.8645479 1.8955587 1.9211143 1.9927003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 658.240 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.30000 0.92000 4469 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844198 -3.3834913 -3.3815265 -3.3806072 -3.3764971 -3.3758761 -2.0033247 -2.0032854 -2.0031994 -2.0031820 -2.0031479 -2.0030626 -2.0023246 -2.0022896 -2.0021811 -2.0021341 -1.4574326 -0.4151878 -0.3837783 -0.3556953 -0.2527395 -0.2012373 0.2360556 0.2795320 0.2999505 0.3162613 0.3217769 0.3615948 0.3830559 0.4451847 0.4614647 0.4673398 0.4686023 0.4722445 0.5619999 0.5987105 0.6565628 0.6765067 0.7678200 0.8601226 0.8762838 0.9262256 0.9402556 0.9790514 1.0128211 1.0279505 1.0440869 1.0749871 1.1056158 1.1370136 1.1454500 1.1998627 1.2534169 1.2750820 1.2784500 1.2865061 1.3123744 1.3233577 1.4150654 1.5282885 1.5537220 1.6579948 1.6877665 1.7151922 1.7419309 1.7613231 1.8282636 1.8713833 1.8946762 1.9127037 1.9968905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.32000 0.92000 4470 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831699 -3.3818517 -3.3805789 -3.3764644 -3.3759062 -2.0033202 -2.0032950 -2.0031880 -2.0031720 -2.0031356 -2.0030515 -2.0023215 -2.0022930 -2.0021771 -2.0021269 -1.4570215 -0.4183121 -0.3816379 -0.3571114 -0.2466972 -0.2039407 0.2318561 0.2824674 0.2933870 0.3186334 0.3236470 0.3609454 0.3865232 0.4416715 0.4595365 0.4640842 0.4661435 0.4697565 0.5604618 0.5995616 0.6486434 0.6722851 0.7710749 0.8601739 0.8875498 0.9187484 0.9337970 0.9774672 1.0094739 1.0230511 1.0506191 1.0798057 1.1230963 1.1494058 1.1590031 1.2032924 1.2464769 1.2784566 1.2841001 1.2891266 1.3219385 1.3279447 1.4318722 1.5101737 1.5267617 1.6572558 1.6904181 1.7305917 1.7386757 1.7722530 1.8423933 1.8745489 1.9040705 1.9055137 1.9988273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.34000 0.92000 4471 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844898 -3.3828359 -3.3821905 -3.3805485 -3.3764304 -3.3759380 -2.0033190 -2.0032995 -2.0031863 -2.0031784 -2.0031077 -2.0030258 -2.0023270 -2.0022961 -2.0021715 -2.0021214 -1.4565959 -0.4209145 -0.3795180 -0.3589152 -0.2407504 -0.2064493 0.2266684 0.2783589 0.2944669 0.3213901 0.3261321 0.3601709 0.3898510 0.4373910 0.4567919 0.4611404 0.4640554 0.4678030 0.5596471 0.5989627 0.6414382 0.6674153 0.7721311 0.8567509 0.9009034 0.9117673 0.9312724 0.9720576 1.0060285 1.0212106 1.0577105 1.0934921 1.1405838 1.1565772 1.1771489 1.2064063 1.2384504 1.2810616 1.2882162 1.2935474 1.3261770 1.3421091 1.4479784 1.4900576 1.5018678 1.6557570 1.6909978 1.7164906 1.7528855 1.7896951 1.8479719 1.8773453 1.8980987 1.9212903 1.9827843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.36000 0.92000 4472 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845267 -3.3825390 -3.3824934 -3.3805180 -3.3763958 -3.3759704 -2.0033142 -2.0033110 -2.0031918 -2.0031825 -2.0030752 -2.0030218 -2.0023278 -2.0023026 -2.0021685 -2.0021119 -1.4561627 -0.4229666 -0.3774782 -0.3610522 -0.2350381 -0.2086794 0.2213196 0.2698647 0.3002184 0.3244527 0.3288646 0.3592596 0.3928927 0.4326725 0.4533394 0.4586731 0.4617137 0.4668064 0.5589485 0.5970889 0.6353069 0.6613466 0.7717013 0.8519266 0.9009070 0.9169290 0.9320147 0.9674716 1.0050171 1.0237398 1.0656263 1.1101877 1.1560950 1.1635787 1.1936781 1.2093542 1.2297566 1.2830377 1.2900325 1.3003574 1.3311556 1.3594511 1.4564959 1.4742374 1.4818633 1.6547426 1.6854049 1.7033100 1.7683024 1.7992141 1.8480532 1.8677383 1.9024504 1.9384050 1.9762473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.38000 0.92000 4473 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845637 -3.3828902 -3.3821484 -3.3804874 -3.3763608 -3.3760030 -2.0033208 -2.0033145 -2.0031908 -2.0031822 -2.0030652 -2.0030201 -2.0023254 -2.0023045 -2.0021695 -2.0021084 -1.4557289 -0.4244512 -0.3755728 -0.3634749 -0.2296894 -0.2105600 0.2163549 0.2609558 0.3064002 0.3276941 0.3316134 0.3583249 0.3954824 0.4278331 0.4493718 0.4568732 0.4590974 0.4666249 0.5576635 0.5941269 0.6304587 0.6536386 0.7705578 0.8481905 0.8928628 0.9208765 0.9375906 0.9697867 1.0080052 1.0297307 1.0743488 1.1267892 1.1668827 1.1717588 1.2072806 1.2121513 1.2212582 1.2844115 1.2912524 1.3073000 1.3382922 1.3778360 1.4388365 1.4666657 1.4850601 1.6548756 1.6699554 1.6999457 1.7792762 1.7966217 1.8461036 1.8505520 1.9168685 1.9531333 1.9741306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.40000 0.92000 4474 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846005 -3.3832388 -3.3818063 -3.3804568 -3.3763261 -3.3760352 -2.0033254 -2.0033171 -2.0031836 -2.0031804 -2.0030466 -2.0030126 -2.0023184 -2.0022985 -2.0021659 -2.0021012 -1.4553014 -0.4253614 -0.3738478 -0.3661422 -0.2248267 -0.2120309 0.2121428 0.2523097 0.3121739 0.3308218 0.3342133 0.3576178 0.3974513 0.4231230 0.4451196 0.4559144 0.4564411 0.4669190 0.5552370 0.5901996 0.6267498 0.6442298 0.7694886 0.8470977 0.8853907 0.9173388 0.9426911 0.9812349 1.0157370 1.0383193 1.0839203 1.1416486 1.1705811 1.1813052 1.2119455 1.2155826 1.2189880 1.2855333 1.2917487 1.3123435 1.3478957 1.3950814 1.4164386 1.4647965 1.4982513 1.6507133 1.6588985 1.6991131 1.7768161 1.7871187 1.8316586 1.8520132 1.9325881 1.9629675 1.9736292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.42000 0.92000 4475 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846353 -3.3835795 -3.3814721 -3.3804269 -3.3762921 -3.3760666 -2.0033292 -2.0033158 -2.0031790 -2.0031708 -2.0030054 -2.0029827 -2.0023052 -2.0022816 -2.0021530 -2.0020857 -1.4548868 -0.4257006 -0.3723376 -0.3690179 -0.2205865 -0.2130210 0.2089384 0.2441595 0.3172452 0.3331801 0.3367331 0.3575111 0.3986842 0.4187265 0.4408062 0.4538778 0.4559549 0.4674751 0.5514780 0.5852926 0.6235540 0.6335835 0.7693444 0.8491811 0.8797497 0.9128765 0.9433334 0.9980704 1.0275309 1.0489342 1.0943894 1.1537762 1.1688900 1.1886935 1.2088634 1.2173385 1.2250659 1.2868570 1.2908146 1.3145553 1.3598140 1.3910452 1.4153474 1.4768506 1.5104745 1.6352385 1.6630292 1.6981004 1.7563591 1.7735220 1.8339907 1.8498904 1.9430203 1.9622677 1.9854693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.44000 0.92000 4476 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846696 -3.3839077 -3.3811524 -3.3803985 -3.3762597 -3.3760970 -2.0033473 -2.0033199 -2.0031830 -2.0031716 -2.0029902 -2.0029833 -2.0023049 -2.0022894 -2.0021537 -2.0020811 -1.4544914 -0.4254829 -0.3720791 -0.3710551 -0.2172529 -0.2133112 0.2069055 0.2366336 0.3214908 0.3340302 0.3393585 0.3582919 0.3991692 0.4147815 0.4366169 0.4515591 0.4569719 0.4681518 0.5465682 0.5791835 0.6199309 0.6226275 0.7710165 0.8541960 0.8765734 0.9095256 0.9416420 1.0157163 1.0421345 1.0608643 1.1055902 1.1573587 1.1670866 1.1930090 1.2078285 1.2177490 1.2268922 1.2882090 1.2886176 1.3157838 1.3648281 1.3788738 1.4342412 1.4993856 1.5208063 1.6211487 1.6701560 1.6961685 1.7289078 1.7576518 1.8414778 1.8469823 1.9351359 1.9720211 1.9980124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 799.708 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.46000 0.92000 4477 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842157 -3.3808512 -3.3803708 -3.3762285 -3.3761256 -2.0033513 -2.0033176 -2.0031801 -2.0031686 -2.0029818 -2.0029583 -2.0022959 -2.0022862 -2.0021515 -2.0020695 -1.4541212 -0.4247306 -0.3752826 -0.3700201 -0.2155999 -0.2121850 0.2061250 0.2298178 0.3248263 0.3334621 0.3418261 0.3599477 0.3990446 0.4114272 0.4326963 0.4495910 0.4588801 0.4688617 0.5409092 0.5715250 0.6124637 0.6151756 0.7752027 0.8609917 0.8764845 0.9080436 0.9391714 1.0316253 1.0588872 1.0732573 1.1170523 1.1475149 1.1728021 1.1937508 1.2080187 1.2162140 1.2253459 1.2859557 1.2917679 1.3184359 1.3459502 1.3935399 1.4563541 1.5264083 1.5302289 1.6098006 1.6793920 1.6928902 1.7012493 1.7421355 1.8379212 1.8554127 1.9195004 1.9817056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.076 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.48000 0.92000 4478 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847316 -3.3845018 -3.3805741 -3.3803462 -3.3762004 -3.3761520 -2.0033718 -2.0033245 -2.0031751 -2.0031715 -2.0029590 -2.0029351 -2.0023006 -2.0022896 -2.0021445 -2.0020736 -1.4537813 -0.4234766 -0.3786157 -0.3692107 -0.2151611 -0.2101559 0.2065872 0.2237658 0.3271074 0.3319808 0.3439095 0.3621291 0.3985067 0.4087654 0.4291267 0.4480836 0.4614348 0.4695157 0.5349343 0.5621313 0.6040675 0.6089992 0.7820473 0.8666931 0.8813330 0.9088117 0.9368050 1.0443146 1.0767457 1.0850907 1.1269429 1.1358241 1.1762284 1.1908550 1.2077808 1.2132296 1.2218057 1.2856093 1.2960149 1.3224261 1.3285341 1.4106167 1.4797338 1.5342195 1.5590136 1.6016634 1.6728689 1.6860085 1.6945032 1.7290325 1.8323585 1.8648557 1.9025068 1.9817932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1618.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 931.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.50000 0.92000 4479 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847590 -3.3847584 -3.3803242 -3.3803235 -3.3761757 -3.3761748 -2.0033909 -2.0033209 -2.0031703 -2.0031631 -2.0029431 -2.0029300 -2.0023042 -2.0022866 -2.0021385 -2.0020691 -1.4534768 -0.4217609 -0.3820520 -0.3686076 -0.2148497 -0.2083409 0.2081861 0.2185189 0.3280509 0.3301602 0.3456600 0.3643957 0.3977807 0.4069042 0.4259426 0.4471961 0.4643774 0.4700432 0.5290363 0.5513954 0.5976231 0.6018200 0.7909759 0.8700517 0.8911455 0.9120968 0.9352698 1.0526712 1.0922816 1.0960090 1.1261967 1.1323868 1.1748576 1.1895545 1.2070294 1.2105810 1.2176982 1.2872764 1.2978926 1.3148441 1.3313789 1.4263135 1.5019017 1.5377068 1.5879571 1.5996810 1.6506064 1.6793048 1.7038816 1.7229669 1.8274311 1.8698740 1.8885787 1.9709027 1.9967481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 638.023 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.52000 0.92000 4480 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849847 -3.3847822 -3.3803048 -3.3801064 -3.3761968 -3.3761532 -2.0034052 -2.0033323 -2.0031748 -2.0031666 -2.0029535 -2.0029342 -2.0023375 -2.0023230 -2.0021568 -2.0020794 -1.4532119 -0.4196334 -0.3855663 -0.3681806 -0.2144768 -0.2069452 0.2106969 0.2141076 0.3271042 0.3288026 0.3472289 0.3663900 0.3970271 0.4058636 0.4231438 0.4470800 0.4673673 0.4703960 0.5235210 0.5401703 0.5926186 0.5944944 0.8008297 0.8734631 0.9014749 0.9186633 0.9355392 1.0544691 1.0978218 1.1049931 1.1259565 1.1310648 1.1724856 1.1908266 1.2052499 1.2079059 1.2146993 1.2883099 1.2907327 1.3161017 1.3417900 1.4380381 1.5193800 1.5390980 1.5921897 1.6229407 1.6345123 1.6718272 1.7074955 1.7302279 1.8231810 1.8624069 1.8861130 1.9534717 1.9859038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.54000 0.92000 4481 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851737 -3.3848024 -3.3802883 -3.3799238 -3.3762141 -3.3761343 -2.0034039 -2.0033320 -2.0031722 -2.0031638 -2.0029572 -2.0029377 -2.0023531 -2.0023324 -2.0021632 -2.0020819 -1.4529902 -0.4171526 -0.3891265 -0.3678948 -0.2140661 -0.2059417 0.2104325 0.2139053 0.3251411 0.3274477 0.3486959 0.3679136 0.3963507 0.4055638 0.4207350 0.4478952 0.4694054 0.4711974 0.5186060 0.5294407 0.5865616 0.5898227 0.8101067 0.8785617 0.9079846 0.9288009 0.9396757 1.0484689 1.0908057 1.1104336 1.1257666 1.1400098 1.1699465 1.1942543 1.2035991 1.2057144 1.2130037 1.2775238 1.2927539 1.3247400 1.3556075 1.4436953 1.5281875 1.5393663 1.5919872 1.6220290 1.6506698 1.6692470 1.7126636 1.7446012 1.8195455 1.8514254 1.8870177 1.9344071 1.9746089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.56000 0.92000 4482 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853238 -3.3848181 -3.3802744 -3.3797768 -3.3762282 -3.3761190 -2.0033851 -2.0033253 -2.0031641 -2.0031582 -2.0029561 -2.0029282 -2.0023544 -2.0023021 -2.0021633 -2.0020753 -1.4528146 -0.4143908 -0.3926892 -0.3677157 -0.2136752 -0.2052616 0.2076647 0.2172059 0.3231585 0.3257012 0.3500035 0.3689207 0.3958025 0.4057969 0.4187369 0.4497689 0.4690154 0.4734774 0.5142235 0.5203044 0.5803261 0.5872447 0.8174665 0.8859058 0.9106593 0.9371344 0.9514979 1.0372463 1.0760102 1.1125036 1.1277935 1.1513213 1.1693575 1.1986705 1.2003755 1.2058315 1.2121835 1.2671587 1.2952101 1.3352782 1.3720932 1.4426694 1.5280089 1.5373840 1.5921808 1.6184633 1.6659082 1.6740273 1.7281720 1.7599343 1.8160038 1.8430885 1.8845487 1.9175366 1.9627470 1.9943212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.58000 0.92000 4483 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854330 -3.3848294 -3.3802642 -3.3796724 -3.3762383 -3.3761078 -2.0033760 -2.0033198 -2.0031727 -2.0031514 -2.0029595 -2.0029201 -2.0023820 -2.0022890 -2.0021709 -2.0020653 -1.4526875 -0.4114568 -0.3961734 -0.3676123 -0.2133574 -0.2048336 0.2056870 0.2201776 0.3213745 0.3240603 0.3510384 0.3694906 0.3954037 0.4062559 0.4172023 0.4526642 0.4674113 0.4755278 0.5096947 0.5143663 0.5754385 0.5855483 0.8223406 0.8947017 0.9113771 0.9429061 0.9680859 1.0246012 1.0586397 1.1107769 1.1311529 1.1587197 1.1748304 1.1954293 1.2022772 1.2061129 1.2115869 1.2584886 1.2971248 1.3460974 1.3894130 1.4365435 1.5208009 1.5343917 1.5929915 1.6181886 1.6726640 1.6831834 1.7514236 1.7743756 1.8117675 1.8377232 1.8787361 1.9055889 1.9457655 1.9803039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 903.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.36000 0.60000 0.92000 4484 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848360 -3.3802587 -3.3796073 -3.3762440 -3.3761015 -2.0033705 -2.0033144 -2.0031754 -2.0031518 -2.0029600 -2.0029378 -2.0023856 -2.0022728 -2.0021720 -2.0020686 -1.4526106 -0.4086100 -0.3993408 -0.3675606 -0.2131522 -0.2046007 0.2045064 0.2222584 0.3200406 0.3229774 0.3517010 0.3697689 0.3951632 0.4066625 0.4162145 0.4562944 0.4647474 0.4768819 0.5056992 0.5117522 0.5723362 0.5845710 0.8249608 0.9026171 0.9111584 0.9469405 0.9850880 1.0131817 1.0427443 1.1076200 1.1336510 1.1642804 1.1816028 1.1905247 1.2042300 1.2067049 1.2107915 1.2525036 1.2982527 1.3551231 1.4040315 1.4293479 1.5107809 1.5326777 1.5941032 1.6187857 1.6742851 1.6932823 1.7731623 1.7862845 1.8062453 1.8334229 1.8743992 1.9009582 1.9241252 1.9752668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.62000 0.92000 4485 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855229 -3.3848393 -3.3802569 -3.3795867 -3.3762465 -3.3760998 -2.0033885 -2.0033237 -2.0031861 -2.0031583 -2.0029805 -2.0029410 -2.0023912 -2.0022762 -2.0021795 -2.0020737 -1.4525848 -0.4070201 -0.4010363 -0.3675452 -0.2130817 -0.2045272 0.2041124 0.2230086 0.3195344 0.3226082 0.3519290 0.3698458 0.3950799 0.4068159 0.4158696 0.4591188 0.4622653 0.4773380 0.5041985 0.5109989 0.5712722 0.5842455 0.8257679 0.9062553 0.9106044 0.9484162 0.9966328 1.0052038 1.0351922 1.1060549 1.1345078 1.1669614 1.1842100 1.1880423 1.2042240 1.2069888 1.2101535 1.2502235 1.2984973 1.3588225 1.4101551 1.4259654 1.5059277 1.5321197 1.5945576 1.6190658 1.6744784 1.6975151 1.7835142 1.7919175 1.8016787 1.8308474 1.8732511 1.9064370 1.9074655 1.9742077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.22000 0.94000 4486 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844522 -3.3844127 -3.3805956 -3.3805571 -3.3766043 -3.3757753 -2.0033014 -2.0032315 -2.0031781 -2.0031751 -2.0031745 -2.0030951 -2.0023445 -2.0022994 -2.0021883 -2.0021474 -1.4588173 -0.3985884 -0.3913338 -0.3548612 -0.2752089 -0.1903403 0.2302650 0.2826412 0.3086149 0.3117896 0.3350778 0.3667412 0.3697869 0.4523579 0.4615800 0.4802332 0.4827640 0.4849575 0.5797127 0.5816984 0.6850255 0.6931947 0.7368538 0.8506937 0.8649953 0.9171222 0.9655522 0.9756864 1.0018461 1.0234581 1.0547558 1.0635225 1.0900209 1.1237868 1.1467350 1.1805712 1.2393461 1.2471889 1.2754900 1.2872170 1.2911758 1.3333991 1.3595131 1.5614210 1.6271518 1.6303923 1.6433948 1.6736676 1.7003014 1.7584013 1.7665688 1.8773190 1.9128505 1.9447393 1.9838995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.24000 0.94000 4487 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844598 -3.3841930 -3.3808177 -3.3805539 -3.3765803 -3.3757974 -2.0033151 -2.0032502 -2.0031788 -2.0031700 -2.0031639 -2.0030927 -2.0023471 -2.0023026 -2.0021897 -2.0021454 -1.4584928 -0.4031126 -0.3895700 -0.3547396 -0.2698418 -0.1928863 0.2343645 0.2793262 0.3096763 0.3124935 0.3286343 0.3653198 0.3728879 0.4510573 0.4621751 0.4771975 0.4789826 0.4814285 0.5738917 0.5867066 0.6779045 0.6890483 0.7463846 0.8529197 0.8654670 0.9251807 0.9621134 0.9750720 1.0162880 1.0191026 1.0460344 1.0696252 1.0943265 1.1098385 1.1437479 1.1859000 1.2487334 1.2546461 1.2786353 1.2822807 1.2936898 1.3291057 1.3701298 1.5587886 1.6131756 1.6421156 1.6636052 1.6819107 1.7028736 1.7696123 1.7786893 1.8669832 1.9007539 1.9401037 1.9846381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.26000 0.94000 4488 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844876 -3.3839268 -3.3810861 -3.3805313 -3.3765536 -3.3758228 -2.0033154 -2.0032644 -2.0031919 -2.0031803 -2.0031584 -2.0030902 -2.0023476 -2.0022961 -2.0021924 -2.0021394 -1.4581291 -0.4073572 -0.3875937 -0.3552126 -0.2640361 -0.1955862 0.2370021 0.2773452 0.3093165 0.3138424 0.3224568 0.3645563 0.3761729 0.4494042 0.4623006 0.4739452 0.4748489 0.4783917 0.5692196 0.5905767 0.6693877 0.6848077 0.7562445 0.8571662 0.8671708 0.9273624 0.9535590 0.9779264 1.0167492 1.0279362 1.0368102 1.0788961 1.0911171 1.1111852 1.1458585 1.1904660 1.2562425 1.2613691 1.2769376 1.2819502 1.2983136 1.3267028 1.3832750 1.5497576 1.5898900 1.6526639 1.6808668 1.6945384 1.7140956 1.7719651 1.7945859 1.8636846 1.8890197 1.9289215 1.9925365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.728 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.28000 0.94000 4489 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845183 -3.3836338 -3.3813816 -3.3805059 -3.3765242 -3.3758504 -2.0033157 -2.0032792 -2.0031881 -2.0031816 -2.0031497 -2.0030688 -2.0023413 -2.0022864 -2.0021845 -2.0021307 -1.4577323 -0.4112251 -0.3854760 -0.3562066 -0.2579571 -0.1983392 0.2369694 0.2779971 0.3044585 0.3156902 0.3202766 0.3640456 0.3795644 0.4471271 0.4617294 0.4705911 0.4710850 0.4755431 0.5657733 0.5931283 0.6606288 0.6805518 0.7645300 0.8627067 0.8706373 0.9243158 0.9433546 0.9807168 1.0142223 1.0246262 1.0438876 1.0792160 1.0924220 1.1301713 1.1499073 1.1947491 1.2577963 1.2685770 1.2752144 1.2848752 1.3055427 1.3261082 1.3979407 1.5361006 1.5641273 1.6579652 1.6885948 1.7117007 1.7354688 1.7637988 1.8128364 1.8690238 1.8822224 1.9144676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.30000 0.94000 4490 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845519 -3.3833211 -3.3816974 -3.3804785 -3.3764923 -3.3758799 -2.0033179 -2.0032893 -2.0031872 -2.0031730 -2.0031424 -2.0030626 -2.0023265 -2.0022905 -2.0021784 -2.0021290 -1.4573092 -0.4146520 -0.3832778 -0.3576486 -0.2517624 -0.2010459 0.2341084 0.2812946 0.2961926 0.3179859 0.3216145 0.3634931 0.3829895 0.4440065 0.4602958 0.4672701 0.4679730 0.4729139 0.5634933 0.5942999 0.6521903 0.6761665 0.7703224 0.8649523 0.8788210 0.9182930 0.9355677 0.9794925 1.0086377 1.0204410 1.0531753 1.0800369 1.1086778 1.1497670 1.1554713 1.1985467 1.2532489 1.2757211 1.2778109 1.2873658 1.3153826 1.3271604 1.4134461 1.5189624 1.5375217 1.6596703 1.6923152 1.7306555 1.7442400 1.7631383 1.8316544 1.8760827 1.8844809 1.9019189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 818.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.32000 0.94000 4491 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845870 -3.3829930 -3.3820305 -3.3804492 -3.3764590 -3.3759110 -2.0033172 -2.0032989 -2.0031864 -2.0031793 -2.0031291 -2.0030467 -2.0023250 -2.0022937 -2.0021770 -2.0021259 -1.4568669 -0.4175899 -0.3810598 -0.3594720 -0.2455999 -0.2036100 0.2294265 0.2828969 0.2905108 0.3206745 0.3241299 0.3627352 0.3863448 0.4400592 0.4579556 0.4641364 0.4653491 0.4707435 0.5621157 0.5941515 0.6444542 0.6713309 0.7735439 0.8620947 0.8913033 0.9114414 0.9320259 0.9730710 1.0038881 1.0180883 1.0618076 1.0919245 1.1263493 1.1596091 1.1706788 1.2021669 1.2462294 1.2804452 1.2834265 1.2901666 1.3260283 1.3314704 1.4291936 1.4991820 1.5114891 1.6597614 1.6948558 1.7250248 1.7489362 1.7845798 1.8479053 1.8749231 1.8912187 1.9041271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.34000 0.94000 4492 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846238 -3.3826541 -3.3823749 -3.3804187 -3.3764245 -3.3759430 -2.0033183 -2.0033036 -2.0031904 -2.0031816 -2.0030960 -2.0030251 -2.0023273 -2.0022996 -2.0021707 -2.0021201 -1.4564126 -0.4200042 -0.3788828 -0.3616181 -0.2396073 -0.2059456 0.2240247 0.2748058 0.2952331 0.3236890 0.3270884 0.3617271 0.3895133 0.4355305 0.4547873 0.4613654 0.4627653 0.4693186 0.5611441 0.5928168 0.6377496 0.6655431 0.7746847 0.8563380 0.9037769 0.9056632 0.9315346 0.9649000 1.0026054 1.0199898 1.0702656 1.1088270 1.1437290 1.1653821 1.1882889 1.2054605 1.2382405 1.2834724 1.2877880 1.2960159 1.3318964 1.3446731 1.4443264 1.4776509 1.4878820 1.6595354 1.6954661 1.7052437 1.7653916 1.8001037 1.8555096 1.8766002 1.8897874 1.9219115 1.9813282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.36000 0.94000 4493 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846609 -3.3827257 -3.3823096 -3.3803879 -3.3763895 -3.3759754 -2.0033157 -2.0033079 -2.0031891 -2.0031814 -2.0030705 -2.0030174 -2.0023134 -2.0022965 -2.0021637 -2.0021102 -1.4559536 -0.4218723 -0.3768047 -0.3640355 -0.2339129 -0.2079797 0.2186584 0.2652784 0.3017084 0.3269435 0.3302000 0.3605406 0.3923528 0.4307341 0.4509599 0.4591070 0.4599913 0.4686819 0.5599127 0.5904775 0.6323108 0.6582795 0.7744634 0.8507026 0.8972329 0.9145905 0.9326243 0.9615930 1.0063308 1.0255524 1.0788517 1.1268165 1.1592823 1.1706240 1.2032441 1.2088728 1.2296320 1.2857659 1.2897140 1.3044528 1.3381538 1.3614759 1.4492656 1.4639736 1.4694141 1.6598302 1.6805679 1.7009896 1.7794350 1.8028435 1.8605329 1.8654429 1.9017100 1.9365076 1.9748115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.38000 0.94000 4494 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846981 -3.3830764 -3.3819655 -3.3803572 -3.3763545 -3.3760078 -2.0033215 -2.0033094 -2.0031810 -2.0031799 -2.0030379 -2.0030089 -2.0023048 -2.0022820 -2.0021611 -2.0020968 -1.4554975 -0.4231825 -0.3748772 -0.3666797 -0.2286321 -0.2096562 0.2138187 0.2559517 0.3080231 0.3302833 0.3332277 0.3593853 0.3947000 0.4259350 0.4467096 0.4570701 0.4575780 0.4686182 0.5577859 0.5872842 0.6281173 0.6492498 0.7736896 0.8474186 0.8902577 0.9142103 0.9355644 0.9679539 1.0152865 1.0339887 1.0877903 1.1436469 1.1720117 1.1750758 1.2109471 1.2156603 1.2214708 1.2876575 1.2907574 1.3121965 1.3466598 1.3796084 1.4275448 1.4589007 1.4761373 1.6583681 1.6640179 1.7023119 1.7881700 1.7948728 1.8463965 1.8657593 1.9192913 1.9482732 1.9718599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.40000 0.94000 4495 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847339 -3.3834220 -3.3816267 -3.3803273 -3.3763200 -3.3760395 -2.0033265 -2.0033130 -2.0031783 -2.0031711 -2.0030256 -2.0029873 -2.0022977 -2.0022808 -2.0021534 -2.0020922 -1.4550512 -0.4239331 -0.3731426 -0.3695123 -0.2238657 -0.2109385 0.2098378 0.2471031 0.3137379 0.3333496 0.3359858 0.3586526 0.3964151 0.4213403 0.4422793 0.4542129 0.4568571 0.4689116 0.5544039 0.5832937 0.6247151 0.6386153 0.7732668 0.8475027 0.8840417 0.9101439 0.9355577 0.9824911 1.0279708 1.0450238 1.0971329 1.1575633 1.1763543 1.1828989 1.2110994 1.2167913 1.2236108 1.2891762 1.2907213 1.3167718 1.3574970 1.3956602 1.4065573 1.4615710 1.4888704 1.6417386 1.6660714 1.7034540 1.7804521 1.7839941 1.8362749 1.8657280 1.9381365 1.9575690 1.9677977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.42000 0.94000 4496 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847685 -3.3837571 -3.3812995 -3.3802983 -3.3762866 -3.3760706 -2.0033354 -2.0033151 -2.0031817 -2.0031675 -2.0029920 -2.0029805 -2.0022971 -2.0022805 -2.0021507 -2.0020829 -1.4546216 -0.4241327 -0.3725081 -0.3716233 -0.2196990 -0.2118075 0.2069385 0.2388703 0.3186450 0.3352925 0.3386401 0.3588280 0.3974168 0.4171053 0.4378887 0.4514996 0.4570859 0.4694024 0.5497893 0.5783973 0.6212582 0.6270406 0.7741879 0.8511039 0.8791729 0.9070022 0.9332635 1.0000260 1.0424370 1.0583453 1.1070059 1.1651893 1.1766731 1.1899438 1.2078596 1.2176318 1.2271227 1.2887438 1.2911496 1.3186006 1.3683731 1.3816206 1.4195054 1.4773365 1.5003587 1.6258877 1.6717043 1.7039405 1.7593100 1.7675800 1.8406702 1.8605387 1.9446465 1.9605062 1.9783308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.44000 0.94000 4497 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3840762 -3.3809887 -3.3802707 -3.3762547 -3.3761001 -2.0033530 -2.0033187 -2.0031805 -2.0031679 -2.0029816 -2.0029714 -2.0022908 -2.0022816 -2.0021454 -2.0020783 -1.4542154 -0.4238000 -0.3756213 -0.3703516 -0.2162215 -0.2122369 0.2052548 0.2313443 0.3226267 0.3354675 0.3413553 0.3601991 0.3977448 0.4133743 0.4337140 0.4490591 0.4582388 0.4699794 0.5442521 0.5722518 0.6155816 0.6168950 0.7773354 0.8577378 0.8760673 0.9058610 0.9303338 1.0174436 1.0578644 1.0729299 1.1171209 1.1602826 1.1808117 1.1936804 1.2069170 1.2174550 1.2261847 1.2862931 1.2940444 1.3205168 1.3547638 1.3889325 1.4410299 1.5018397 1.5102241 1.6126604 1.6797115 1.7033252 1.7316146 1.7514645 1.8486056 1.8540119 1.9296156 1.9751414 1.9905615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 633.673 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.46000 0.94000 4498 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848334 -3.3843741 -3.3806989 -3.3802450 -3.3762250 -3.3761275 -2.0033658 -2.0033247 -2.0031746 -2.0031705 -2.0029748 -2.0029564 -2.0022983 -2.0022908 -2.0021523 -2.0020671 -1.4538384 -0.4229618 -0.3788415 -0.3693140 -0.2137480 -0.2119660 0.2048319 0.2245893 0.3255648 0.3342652 0.3438347 0.3625399 0.3975518 0.4102866 0.4298697 0.4470225 0.4601913 0.4705538 0.5381934 0.5643989 0.6054590 0.6111924 0.7830988 0.8655673 0.8760925 0.9067074 0.9277419 1.0331210 1.0740449 1.0870282 1.1268269 1.1495182 1.1839686 1.1938058 1.2072810 1.2151582 1.2226504 1.2852675 1.2975333 1.3243761 1.3356103 1.4051552 1.4644480 1.5174263 1.5318490 1.6026939 1.6896688 1.7001195 1.7044521 1.7364394 1.8435835 1.8600585 1.9118541 1.9843581 1.9977827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 931.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.48000 0.94000 4499 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848620 -3.3846464 -3.3804352 -3.3802212 -3.3761980 -3.3761526 -2.0033759 -2.0033173 -2.0031704 -2.0031646 -2.0029586 -2.0029305 -2.0023040 -2.0022975 -2.0021500 -2.0020708 -1.4534962 -0.4216543 -0.3821418 -0.3685012 -0.2128959 -0.2104176 0.2056200 0.2186478 0.3272993 0.3323146 0.3459666 0.3653087 0.3970392 0.4079706 0.4264144 0.4455349 0.4627209 0.4710471 0.5319978 0.5546764 0.5974783 0.6043280 0.7911261 0.8695734 0.8837777 0.9089017 0.9264654 1.0457106 1.0906965 1.0990835 1.1336544 1.1379289 1.1824031 1.1923910 1.2076288 1.2123944 1.2186767 1.2863865 1.3000913 1.3204363 1.3321182 1.4211842 1.4879064 1.5229728 1.5637330 1.5964405 1.6770484 1.6944158 1.7019357 1.7259628 1.8362659 1.8663818 1.8959391 1.9826816 1.9989807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.50000 0.94000 4500 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848885 -3.3848877 -3.3802011 -3.3802006 -3.3761750 -3.3761743 -2.0033951 -2.0033253 -2.0031743 -2.0031658 -2.0029502 -2.0029360 -2.0023346 -2.0023205 -2.0021507 -2.0020758 -1.4531936 -0.4199211 -0.3855015 -0.3678899 -0.2124860 -0.2087946 0.2074646 0.2135542 0.3276326 0.3301741 0.3478275 0.3679642 0.3963951 0.4065485 0.4233635 0.4447861 0.4655974 0.4713524 0.5259892 0.5436234 0.5916555 0.5968694 0.8003174 0.8720922 0.8960038 0.9116762 0.9278615 1.0536120 1.1034033 1.1086339 1.1284920 1.1351000 1.1788186 1.1913779 1.2073312 1.2102459 1.2157212 1.2886619 1.2932967 1.3190509 1.3419249 1.4346516 1.5087117 1.5264435 1.5913533 1.5992656 1.6544438 1.6840117 1.7100223 1.7261014 1.8299705 1.8637022 1.8888081 1.9706604 1.9945509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.52000 0.94000 4501 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850962 -3.3849096 -3.3801825 -3.3800006 -3.3761944 -3.3761535 -2.0034238 -2.0033141 -2.0031681 -2.0031631 -2.0029446 -2.0029295 -2.0023441 -2.0023276 -2.0021382 -2.0020771 -1.4529348 -0.4178137 -0.3888963 -0.3674498 -0.2120563 -0.2075646 0.2092052 0.2102222 0.3264864 0.3283113 0.3495093 0.3701352 0.3957576 0.4060293 0.4207194 0.4449817 0.4685418 0.4713886 0.5204097 0.5322608 0.5874529 0.5895778 0.8091087 0.8768076 0.9047286 0.9183252 0.9329073 1.0543425 1.1008164 1.1143992 1.1321332 1.1343742 1.1752700 1.1931333 1.2054187 1.2094534 1.2139126 1.2810089 1.2917433 1.3268936 1.3554072 1.4436031 1.5211714 1.5308219 1.5936462 1.6290890 1.6375207 1.6731586 1.7136992 1.7378147 1.8248165 1.8526538 1.8903272 1.9533904 1.9861182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.54000 0.94000 4502 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849279 -3.3801678 -3.3798357 -3.3762101 -3.3761364 -2.0034003 -2.0033134 -2.0031686 -2.0031594 -2.0029471 -2.0029314 -2.0023517 -2.0023184 -2.0021434 -2.0020787 -1.4527235 -0.4153927 -0.3922972 -0.3671483 -0.2116218 -0.2067053 0.2058982 0.2132287 0.3245814 0.3265260 0.3510120 0.3716446 0.3952057 0.4062530 0.4184850 0.4463360 0.4703244 0.4719551 0.5153529 0.5217223 0.5826422 0.5848358 0.8160498 0.8846565 0.9061851 0.9303235 0.9424113 1.0471870 1.0862242 1.1149285 1.1365336 1.1455019 1.1717013 1.1976175 1.2024552 1.2090495 1.2132786 1.2696084 1.2944047 1.3372784 1.3720481 1.4468050 1.5225257 1.5355381 1.5958962 1.6254388 1.6577811 1.6672128 1.7206493 1.7530664 1.8205128 1.8422869 1.8912524 1.9353704 1.9747108 1.9978074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.56000 0.94000 4503 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853965 -3.3849417 -3.3801567 -3.3797104 -3.3762221 -3.3761239 -2.0033957 -2.0033244 -2.0031705 -2.0031611 -2.0029566 -2.0029265 -2.0023827 -2.0023154 -2.0021677 -2.0020776 -1.4525625 -0.4127349 -0.3956577 -0.3669542 -0.2112393 -0.2061436 0.2033735 0.2162642 0.3226783 0.3247227 0.3522570 0.3725286 0.3947750 0.4068803 0.4166955 0.4489824 0.4691003 0.4743452 0.5101704 0.5137880 0.5772978 0.5827665 0.8205891 0.8948599 0.9059473 0.9394055 0.9578897 1.0352241 1.0673339 1.1139926 1.1406406 1.1562684 1.1728757 1.1985774 1.2017975 1.2080028 1.2127376 1.2597303 1.2965400 1.3481409 1.3906672 1.4445951 1.5207181 1.5321010 1.5976477 1.6206618 1.6672887 1.6768289 1.7364685 1.7683799 1.8163859 1.8351977 1.8885319 1.9195346 1.9562540 1.9832795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 855.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.36000 0.58000 0.94000 4504 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854844 -3.3849512 -3.3801490 -3.3796248 -3.3762302 -3.3761148 -2.0033724 -2.0033318 -2.0031748 -2.0031556 -2.0029578 -2.0029209 -2.0023877 -2.0023039 -2.0021701 -2.0020690 -1.4524540 -0.4099727 -0.3988715 -0.3668407 -0.2109578 -0.2058101 0.2016945 0.2187238 0.3210807 0.3233113 0.3531494 0.3729727 0.3944828 0.4075340 0.4154263 0.4528401 0.4664470 0.4763388 0.5045403 0.5099077 0.5734928 0.5814983 0.8230971 0.9031154 0.9077015 0.9452861 0.9764122 1.0224090 1.0479184 1.1115907 1.1439447 1.1637776 1.1795291 1.1945209 1.2034996 1.2072998 1.2122466 1.2523836 1.2979828 1.3584407 1.4087976 1.4392226 1.5173148 1.5235784 1.5985170 1.6198780 1.6705209 1.6869969 1.7594390 1.7820763 1.8112653 1.8310620 1.8832431 1.9084545 1.9326310 1.9784801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.60000 0.94000 4505 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855300 -3.3849558 -3.3801458 -3.3795819 -3.3762344 -3.3761108 -2.0033798 -2.0033328 -2.0031866 -2.0031610 -2.0029618 -2.0029443 -2.0023950 -2.0023302 -2.0021717 -2.0020794 -1.4523993 -0.4075670 -0.4014980 -0.3667891 -0.2108102 -0.2056560 0.2008564 0.2201072 0.3201260 0.3225729 0.3536134 0.3731447 0.3943371 0.4079262 0.4147539 0.4574738 0.4624981 0.4774516 0.5012628 0.5082046 0.5715178 0.5808859 0.8241729 0.9039487 0.9135979 0.9483937 0.9949527 1.0105591 1.0325592 1.1094561 1.1456880 1.1685946 1.1841834 1.1933586 1.2004386 1.2085584 1.2110353 1.2483110 1.2985297 1.3649638 1.4212722 1.4346182 1.5106449 1.5198352 1.5989013 1.6201264 1.6726508 1.6920094 1.7802386 1.7909500 1.8037103 1.8285692 1.8790433 1.9046180 1.9138835 1.9775549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.20000 0.96000 4506 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845441 -3.3845104 -3.3804944 -3.3804622 -3.3766257 -3.3757553 -2.0032882 -2.0032125 -2.0031794 -2.0031754 -2.0031744 -2.0030962 -2.0023413 -2.0022959 -2.0021856 -2.0021481 -1.4591155 -0.3940670 -0.3927231 -0.3552956 -0.2803706 -0.1879365 0.2256041 0.2865469 0.3071420 0.3115333 0.3410227 0.3668551 0.3686149 0.4535966 0.4606267 0.4830170 0.4862176 0.4888052 0.5762992 0.5861077 0.6906381 0.6977954 0.7284984 0.8509071 0.8643516 0.9063571 0.9672252 0.9766408 0.9859946 1.0307964 1.0467108 1.0713529 1.0942379 1.1325921 1.1540456 1.1746819 1.2309108 1.2381231 1.2724482 1.2866461 1.2940187 1.3388485 1.3520277 1.5613323 1.6196817 1.6252947 1.6309396 1.6661755 1.6992245 1.7423477 1.7608707 1.8911516 1.9251256 1.9505452 1.9855938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.22000 0.96000 4507 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845526 -3.3843047 -3.3807027 -3.3804575 -3.3766034 -3.3757757 -2.0032958 -2.0032297 -2.0031829 -2.0031696 -2.0031555 -2.0030940 -2.0023294 -2.0022950 -2.0021798 -2.0021414 -1.4587988 -0.3985136 -0.3912284 -0.3551952 -0.2750791 -0.1903070 0.2302628 0.2825790 0.3086229 0.3121512 0.3340779 0.3673210 0.3698138 0.4524102 0.4613948 0.4801675 0.4822594 0.4852409 0.5798690 0.5811525 0.6830812 0.6936172 0.7383327 0.8530835 0.8644612 0.9157655 0.9643642 0.9765551 1.0020650 1.0250965 1.0548962 1.0580489 1.0961432 1.1185720 1.1507857 1.1801888 1.2408876 1.2459364 1.2760493 1.2875559 1.2907930 1.3335073 1.3602326 1.5608817 1.6119619 1.6340522 1.6564960 1.6758880 1.7007171 1.7584420 1.7656242 1.8764683 1.9074056 1.9540683 1.9784383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.24000 0.96000 4508 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845793 -3.3840531 -3.3809575 -3.3804363 -3.3765781 -3.3757998 -2.0033118 -2.0032579 -2.0031891 -2.0031789 -2.0031569 -2.0030914 -2.0023343 -2.0023000 -2.0021857 -2.0021457 -1.4584378 -0.4029313 -0.3893002 -0.3556991 -0.2692838 -0.1928760 0.2342395 0.2791448 0.3098243 0.3134457 0.3260730 0.3667507 0.3729437 0.4509404 0.4618139 0.4770403 0.4779403 0.4820183 0.5746099 0.5849954 0.6738954 0.6892274 0.7494480 0.8565443 0.8661868 0.9206410 0.9565123 0.9792121 1.0163682 1.0219461 1.0410595 1.0692856 1.0994129 1.1082104 1.1521456 1.1848273 1.2497455 1.2532004 1.2795854 1.2817262 1.2945258 1.3302708 1.3710204 1.5537933 1.5930470 1.6461396 1.6812936 1.6893756 1.7050485 1.7682591 1.7780008 1.8659582 1.8898578 1.9414790 1.9890813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.26000 0.96000 4509 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846091 -3.3837725 -3.3812403 -3.3804121 -3.3765499 -3.3758262 -2.0033099 -2.0032723 -2.0031878 -2.0031837 -2.0031527 -2.0030879 -2.0023313 -2.0022799 -2.0021867 -2.0021317 -1.4580388 -0.4070278 -0.3871913 -0.3567284 -0.2631547 -0.1955463 0.2362746 0.2776570 0.3084619 0.3152556 0.3199752 0.3664120 0.3762231 0.4489633 0.4616574 0.4737499 0.4738115 0.4789614 0.5704540 0.5876695 0.6645466 0.6847676 0.7596704 0.8619802 0.8687693 0.9205751 0.9460422 0.9823206 1.0156328 1.0229358 1.0420829 1.0816105 1.0851881 1.1244130 1.1552629 1.1893799 1.2572000 1.2593509 1.2765437 1.2829850 1.3006241 1.3292783 1.3835675 1.5419739 1.5703598 1.6544310 1.6914382 1.7074805 1.7245819 1.7674865 1.7953714 1.8628780 1.8782643 1.9231902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.28000 0.96000 4510 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846415 -3.3834689 -3.3815462 -3.3803856 -3.3765190 -3.3758547 -2.0033117 -2.0032828 -2.0031859 -2.0031734 -2.0031444 -2.0030632 -2.0023093 -2.0022826 -2.0021724 -2.0021301 -1.4576084 -0.4107260 -0.3849642 -0.3582051 -0.2568517 -0.1982199 0.2353470 0.2792086 0.3011230 0.3174674 0.3197033 0.3659892 0.3795781 0.4462448 0.4607152 0.4701833 0.4704172 0.4761085 0.5674396 0.5891100 0.6555886 0.6802159 0.7678233 0.8687006 0.8714955 0.9171175 0.9366200 0.9818222 1.0074272 1.0212840 1.0539492 1.0812528 1.0959650 1.1437552 1.1593046 1.1936349 1.2580910 1.2666688 1.2760428 1.2858121 1.3088954 1.3297902 1.3972345 1.5264633 1.5455407 1.6589804 1.6944647 1.7270801 1.7501790 1.7565307 1.8157498 1.8662273 1.8764475 1.9054608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1008.523 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.30000 0.96000 4511 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846764 -3.3831484 -3.3818719 -3.3803571 -3.3764863 -3.3758851 -2.0033123 -2.0032930 -2.0031853 -2.0031784 -2.0031344 -2.0030574 -2.0023156 -2.0022867 -2.0021748 -2.0021273 -1.4571538 -0.4139714 -0.3826787 -0.3600578 -0.2505236 -0.2008009 0.2317590 0.2832642 0.2915495 0.3200772 0.3220446 0.3652984 0.3829228 0.4426812 0.4588557 0.4670584 0.4671780 0.4736397 0.5654223 0.5893521 0.6473502 0.6753557 0.7733851 0.8676706 0.8807471 0.9122090 0.9314337 0.9752936 1.0013661 1.0187705 1.0652441 1.0902375 1.1122641 1.1624226 1.1648984 1.1974989 1.2530381 1.2746138 1.2792423 1.2881977 1.3192751 1.3316314 1.4114734 1.5079469 1.5200167 1.6612795 1.6968247 1.7333557 1.7486998 1.7770771 1.8371312 1.8679955 1.8842985 1.8945844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.32000 0.96000 4512 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847124 -3.3828145 -3.3822116 -3.3803275 -3.3764523 -3.3759168 -2.0033115 -2.0033019 -2.0031898 -2.0031820 -2.0031187 -2.0030429 -2.0023164 -2.0022898 -2.0021718 -2.0021232 -1.4566827 -0.4167232 -0.3803954 -0.3622238 -0.2443082 -0.2031996 0.2266905 0.2799914 0.2905055 0.3230337 0.3251160 0.3642690 0.3861613 0.4384183 0.4560774 0.4641240 0.4642021 0.4718158 0.5640334 0.5885180 0.6401142 0.6697722 0.7764612 0.8617062 0.8917081 0.9080251 0.9301888 0.9645762 0.9997737 1.0195844 1.0752044 1.1064423 1.1296554 1.1680013 1.1826096 1.2013342 1.2459722 1.2822408 1.2833064 1.2917262 1.3307865 1.3358428 1.4258574 1.4870730 1.4953144 1.6625686 1.6993411 1.7125378 1.7646712 1.7975677 1.8566353 1.8690190 1.8795921 1.9098600 1.9997069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1530.567 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.34000 0.96000 4513 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847494 -3.3825598 -3.3824719 -3.3802965 -3.3764174 -3.3759489 -2.0033088 -2.0033004 -2.0031870 -2.0031800 -2.0030611 -2.0030119 -2.0023041 -2.0022728 -2.0021593 -2.0021039 -1.4562026 -0.4189529 -0.3781738 -0.3646480 -0.2383344 -0.2053378 0.2211717 0.2699176 0.2969897 0.3262645 0.3284842 0.3629328 0.3891737 0.4337364 0.4525072 0.4611506 0.4615952 0.4707482 0.5626887 0.5867570 0.6341185 0.6629302 0.7775877 0.8545240 0.8966933 0.9086896 0.9297761 0.9561329 1.0040141 1.0240900 1.0844100 1.1253387 1.1467163 1.1724340 1.1988699 1.2050987 1.2382819 1.2864969 1.2874026 1.2996132 1.3386486 1.3475770 1.4398161 1.4645283 1.4735578 1.6636645 1.6902719 1.7022909 1.7797306 1.8066705 1.8676857 1.8701443 1.8850911 1.9277886 1.9803424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.36000 0.96000 4514 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847863 -3.3829117 -3.3821271 -3.3802662 -3.3763823 -3.3759811 -2.0033185 -2.0033031 -2.0031873 -2.0031764 -2.0030436 -2.0030079 -2.0023015 -2.0022773 -2.0021579 -2.0020989 -1.4557213 -0.4206443 -0.3760700 -0.3672836 -0.2327213 -0.2071526 0.2158745 0.2599476 0.3036709 0.3296684 0.3319052 0.3614439 0.3918128 0.4289118 0.4483585 0.4580250 0.4595452 0.4703248 0.5607255 0.5842274 0.6294294 0.6543851 0.7775088 0.8490749 0.8934626 0.9101031 0.9295009 0.9568375 1.0140993 1.0313893 1.0932522 1.1439552 1.1619952 1.1763270 1.2082398 1.2121373 1.2296798 1.2886043 1.2895859 1.3097046 1.3461023 1.3637682 1.4391914 1.4547277 1.4578343 1.6637243 1.6706993 1.7050265 1.7918811 1.8020718 1.8604586 1.8772728 1.9022033 1.9374190 1.9741739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.38000 0.96000 4515 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848234 -3.3832607 -3.3817847 -3.3802362 -3.3763474 -3.3760132 -2.0033228 -2.0033061 -2.0031770 -2.0031716 -2.0030314 -2.0029947 -2.0022887 -2.0022777 -2.0021535 -2.0020945 -1.4552463 -0.4217907 -0.3741326 -0.3700888 -0.2275739 -0.2086002 0.2112363 0.2504350 0.3099249 0.3330782 0.3350968 0.3601347 0.3939363 0.4241724 0.4438916 0.4548581 0.4582148 0.4703474 0.5576561 0.5810265 0.6257563 0.6440350 0.7771311 0.8469400 0.8883234 0.9066508 0.9282493 0.9679400 1.0282482 1.0413510 1.1020511 1.1602924 1.1746848 1.1795882 1.2112076 1.2208946 1.2218631 1.2894328 1.2914783 1.3176184 1.3556577 1.3817618 1.4154940 1.4522388 1.4671045 1.6479488 1.6698802 1.7076566 1.7904941 1.7978433 1.8455332 1.8815475 1.9230826 1.9450668 1.9692225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 861.913 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.40000 0.96000 4516 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848587 -3.3836018 -3.3814514 -3.3802069 -3.3763133 -3.3760446 -2.0033286 -2.0033109 -2.0031748 -2.0031667 -2.0030117 -2.0029904 -2.0023022 -2.0022780 -2.0021568 -2.0020881 -1.4547852 -0.4223960 -0.3730347 -0.3723933 -0.2229794 -0.2096590 0.2075519 0.2415231 0.3154517 0.3360012 0.3378700 0.3595597 0.3954281 0.4196896 0.4393565 0.4517739 0.4577196 0.4706458 0.5533391 0.5771330 0.6223804 0.6322618 0.7775094 0.8486194 0.8826166 0.9039203 0.9253061 0.9840529 1.0436802 1.0544050 1.1110921 1.1705896 1.1831939 1.1847797 1.2103444 1.2170820 1.2267474 1.2885839 1.2932037 1.3214546 1.3667183 1.3902039 1.4038608 1.4598936 1.4788763 1.6304555 1.6745900 1.7100008 1.7762177 1.7873172 1.8402020 1.8780765 1.9443062 1.9545970 1.9604528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.42000 0.96000 4517 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848933 -3.3839300 -3.3811320 -3.3801788 -3.3762807 -3.3760749 -2.0033442 -2.0033130 -2.0031832 -2.0031652 -2.0029869 -2.0029760 -2.0022954 -2.0022823 -2.0021513 -2.0020807 -1.4543449 -0.4224736 -0.3760753 -0.3708932 -0.2190001 -0.2103324 0.2050115 0.2333078 0.3200738 0.3372136 0.3406860 0.3603228 0.3962469 0.4156127 0.4349635 0.4488962 0.4581215 0.4710934 0.5479729 0.5723224 0.6184085 0.6199115 0.7796808 0.8539471 0.8773958 0.9035962 0.9218829 1.0014454 1.0585702 1.0704678 1.1200588 1.1702045 1.1897118 1.1912188 1.2062953 1.2177315 1.2271967 1.2863414 1.2958563 1.3231852 1.3638287 1.3852195 1.4246941 1.4789509 1.4894963 1.6155155 1.6813691 1.7116007 1.7606166 1.7628526 1.8461421 1.8694515 1.9401978 1.9628493 1.9739106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.44000 0.96000 4518 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849261 -3.3842402 -3.3808313 -3.3801526 -3.3762500 -3.3761035 -2.0033686 -2.0033214 -2.0031806 -2.0031713 -2.0029812 -2.0029731 -2.0022973 -2.0022902 -2.0021520 -2.0020755 -1.4539322 -0.4220470 -0.3791982 -0.3696291 -0.2156692 -0.2106479 0.2037147 0.2258598 0.3236631 0.3365090 0.3434985 0.3625372 0.3964675 0.4120887 0.4308640 0.4463476 0.4593750 0.4715931 0.5419136 0.5661071 0.6081881 0.6132288 0.7842894 0.8622163 0.8738113 0.9050596 0.9190409 1.0182985 1.0734671 1.0869862 1.1288274 1.1624497 1.1923076 1.1950520 1.2056989 1.2173892 1.2234667 1.2846896 1.2994231 1.3262451 1.3439969 1.3995558 1.4482117 1.4982798 1.5056554 1.6036317 1.6901719 1.7118726 1.7346180 1.7449960 1.8538821 1.8595101 1.9220428 1.9764906 1.9875600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2562.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 719.408 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.578 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.46000 0.96000 4519 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849562 -3.3845251 -3.3805544 -3.3801279 -3.3762213 -3.3761298 -2.0033683 -2.0033222 -2.0031755 -2.0031670 -2.0029585 -2.0029369 -2.0023061 -2.0022975 -2.0021488 -2.0020690 -1.4535529 -0.4211471 -0.3823771 -0.3686015 -0.2129888 -0.2106520 0.2036683 0.2192307 0.3260925 0.3346183 0.3460118 0.3656654 0.3962563 0.4092763 0.4271452 0.4442826 0.4613588 0.4720632 0.5355328 0.5579124 0.5983528 0.6068031 0.7912401 0.8689473 0.8764257 0.9065378 0.9184519 1.0335144 1.0890360 1.1013347 1.1364071 1.1514448 1.1897754 1.1954747 1.2069184 1.2155554 1.2196152 1.2851127 1.3025232 1.3269778 1.3328925 1.4150060 1.4724336 1.5058403 1.5361622 1.5954203 1.6995505 1.7075700 1.7093899 1.7318403 1.8479690 1.8624003 1.9045681 1.9855075 1.9935305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.48000 0.96000 4520 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849835 -3.3847831 -3.3803046 -3.3801058 -3.3761960 -3.3761535 -2.0033802 -2.0033262 -2.0031749 -2.0031668 -2.0029554 -2.0029298 -2.0023073 -2.0022994 -2.0021489 -2.0020689 -1.4532128 -0.4198134 -0.3855925 -0.3677952 -0.2109713 -0.2103651 0.2047780 0.2134592 0.3272421 0.3321996 0.3481990 0.3689937 0.3957965 0.4073503 0.4238368 0.4428774 0.4638695 0.4724091 0.5291552 0.5476648 0.5910566 0.5995616 0.7995746 0.8704956 0.8888326 0.9062169 0.9218500 1.0457619 1.1043287 1.1109831 1.1390905 1.1410016 1.1851849 1.1929591 1.2072586 1.2143157 1.2171779 1.2872310 1.2974775 1.3228631 1.3418771 1.4289251 1.4953952 1.5117300 1.5689614 1.5912892 1.6800579 1.6982786 1.7131200 1.7269328 1.8391638 1.8635120 1.8928056 1.9840422 1.9941650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 766.145 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.50000 0.96000 4521 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850082 -3.3850076 -3.3800868 -3.3800861 -3.3761742 -3.3761738 -2.0034041 -2.0033225 -2.0031676 -2.0031639 -2.0029398 -2.0029297 -2.0023366 -2.0023207 -2.0021474 -2.0020782 -1.4529165 -0.4180917 -0.3888257 -0.3671859 -0.2101336 -0.2092859 0.2068280 0.2085841 0.3270720 0.3297250 0.3501282 0.3719330 0.3952575 0.4064387 0.4209427 0.4423664 0.4667155 0.4725168 0.5230497 0.5361631 0.5860163 0.5921736 0.8077122 0.8745249 0.9004138 0.9082728 0.9280957 1.0531438 1.1085565 1.1192554 1.1313382 1.1420253 1.1809904 1.1921621 1.2059076 1.2140663 1.2160199 1.2850024 1.2902438 1.3292396 1.3546824 1.4396189 1.5109345 1.5195994 1.5906505 1.6030959 1.6577982 1.6836933 1.7196762 1.7335236 1.8320097 1.8548605 1.8916386 1.9715449 1.9921467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.52000 0.96000 4522 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851978 -3.3850277 -3.3800699 -3.3799047 -3.3761920 -3.3761546 -2.0034279 -2.0033181 -2.0031714 -2.0031625 -2.0029373 -2.0029237 -2.0023538 -2.0023318 -2.0021376 -2.0020759 -1.4526684 -0.4160352 -0.3920553 -0.3667440 -0.2096691 -0.2082193 0.2045441 0.2095799 0.3257585 0.3274941 0.3518296 0.3741153 0.3947464 0.4065027 0.4184675 0.4430247 0.4696604 0.4722300 0.5173914 0.5246089 0.5825709 0.5852980 0.8141089 0.8824538 0.9006565 0.9227751 0.9359844 1.0530789 1.0957967 1.1197850 1.1392829 1.1455899 1.1754626 1.1961463 1.2032628 1.2136766 1.2150741 1.2725936 1.2931832 1.3392741 1.3710368 1.4459790 1.5133142 1.5319775 1.5938542 1.6349716 1.6405199 1.6713013 1.7227612 1.7475976 1.8264541 1.8431234 1.8944110 1.9546842 1.9853474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.54000 0.96000 4523 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853483 -3.3850441 -3.3800574 -3.3797582 -3.3762060 -3.3761396 -2.0034081 -2.0033184 -2.0031692 -2.0031638 -2.0029426 -2.0029346 -2.0023534 -2.0023388 -2.0021421 -2.0020810 -1.4524718 -0.4137051 -0.3952537 -0.3664394 -0.2092394 -0.2074904 0.2014394 0.2125207 0.3239024 0.3255036 0.3532684 0.3754566 0.3943222 0.4072420 0.4164272 0.4451285 0.4709661 0.4727765 0.5119242 0.5145773 0.5793263 0.5803577 0.8181863 0.8934466 0.8996378 0.9370636 0.9474032 1.0452851 1.0767171 1.1174971 1.1500694 1.1520362 1.1724161 1.2004747 1.2013279 1.2132480 1.2137193 1.2616888 1.2956535 1.3502388 1.3902253 1.4478787 1.5120265 1.5360823 1.5980876 1.6281895 1.6622150 1.6660882 1.7293856 1.7629835 1.8219113 1.8334329 1.8955115 1.9376181 1.9669714 1.9863339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.56000 0.96000 4524 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854578 -3.3850558 -3.3800487 -3.3796536 -3.3762159 -3.3761285 -2.0033860 -2.0033238 -2.0031758 -2.0031596 -2.0029558 -2.0029257 -2.0023887 -2.0023643 -2.0021528 -2.0020847 -1.4523295 -0.4111841 -0.3983693 -0.3662441 -0.2088947 -0.2070286 0.1992219 0.2151899 0.3221070 0.3238357 0.3543696 0.3761273 0.3940102 0.4081579 0.4148781 0.4487884 0.4687446 0.4752825 0.5047867 0.5092560 0.5749493 0.5787793 0.8203888 0.8973100 0.9074220 0.9451627 0.9652769 1.0332493 1.0557327 1.1153209 1.1539190 1.1620289 1.1753625 1.1964868 1.2050921 1.2104050 1.2135751 1.2529882 1.2973931 1.3607118 1.4105015 1.4461292 1.5094750 1.5301731 1.6012153 1.6222100 1.6657174 1.6805092 1.7448128 1.7774382 1.8168734 1.8271118 1.8931342 1.9228166 1.9416513 1.9811860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.58000 0.96000 4525 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855243 -3.3850633 -3.3800430 -3.3795889 -3.3762222 -3.3761223 -2.0033764 -2.0033448 -2.0031842 -2.0031631 -2.0029565 -2.0029225 -2.0023956 -2.0023512 -2.0021691 -2.0020746 -1.4522433 -0.4086553 -0.4012435 -0.3661364 -0.2086758 -0.2067738 0.1978939 0.2170677 0.3207694 0.3227562 0.3550634 0.3764073 0.3938213 0.4088461 0.4138971 0.4537836 0.4648039 0.4771456 0.4994966 0.5064817 0.5721970 0.5779111 0.8214079 0.8967341 0.9181524 0.9496578 0.9855053 1.0207869 1.0357937 1.1131350 1.1564624 1.1690177 1.1820040 1.1934813 1.2041624 1.2090979 1.2125044 1.2475154 1.2984793 1.3690914 1.4282694 1.4430060 1.5070148 1.5194949 1.6024230 1.6205029 1.6698017 1.6866617 1.7676425 1.7886816 1.8083733 1.8236815 1.8890881 1.9122362 1.9216621 1.9794109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.60000 0.96000 4526 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855476 -3.3850651 -3.3800413 -3.3795671 -3.3762243 -3.3761205 -2.0033905 -2.0033443 -2.0031869 -2.0031662 -2.0029442 -2.0029414 -2.0023997 -2.0023536 -2.0021666 -2.0020840 -1.4522144 -0.4071219 -0.4028902 -0.3661022 -0.2086012 -0.2066924 0.1974514 0.2177459 0.3202663 0.3223913 0.3552991 0.3764783 0.3937585 0.4090911 0.4135573 0.4593585 0.4595878 0.4778402 0.4977020 0.5055044 0.5712576 0.5776336 0.8216992 0.8964997 0.9226370 0.9511811 1.0046824 1.0063583 1.0260811 1.1121597 1.1573363 1.1720887 1.1842773 1.1948968 1.1994745 1.2104282 1.2113568 1.2457135 1.2988327 1.3723573 1.4359781 1.4416294 1.5057684 1.5138844 1.6026062 1.6203305 1.6719733 1.6877357 1.7853859 1.7931628 1.7971934 1.8224940 1.8869164 1.9082342 1.9140774 1.9789814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.18000 0.98000 4527 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846279 -3.3845997 -3.3804015 -3.3803750 -3.3766454 -3.3757363 -2.0032707 -2.0032019 -2.0031707 -2.0031643 -2.0031398 -2.0030961 -2.0022787 -2.0022764 -2.0021609 -2.0021352 -1.4594013 -0.3945185 -0.3890028 -0.3557114 -0.2853677 -0.1857534 0.2208555 0.2905858 0.3056003 0.3113656 0.3469986 0.3641849 0.3703026 0.4546979 0.4596377 0.4855775 0.4899070 0.4925729 0.5711460 0.5927326 0.6961970 0.7022156 0.7208662 0.8495752 0.8653396 0.8949527 0.9680656 0.9699202 0.9767269 1.0324516 1.0431086 1.0839374 1.1006218 1.1411313 1.1613241 1.1689101 1.2224894 1.2286805 1.2693719 1.2836624 1.2980791 1.3453391 1.3480073 1.5581922 1.6123888 1.6150825 1.6191296 1.6570508 1.6944798 1.7237772 1.7654975 1.9074518 1.9412489 1.9473646 1.9978820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.20000 0.98000 4528 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846373 -3.3844091 -3.3805951 -3.3803694 -3.3766248 -3.3757558 -2.0032795 -2.0032120 -2.0031840 -2.0031689 -2.0031498 -2.0030946 -2.0023143 -2.0022893 -2.0021726 -2.0021408 -1.4590969 -0.3938432 -0.3927925 -0.3556389 -0.2801785 -0.1879302 0.2256890 0.2863302 0.3071933 0.3119070 0.3399673 0.3669145 0.3692064 0.4536474 0.4605130 0.4829401 0.4857352 0.4890329 0.5758192 0.5863322 0.6880398 0.6981041 0.7306604 0.8520383 0.8648127 0.9052009 0.9655642 0.9771772 0.9865804 1.0333362 1.0463094 1.0655650 1.1010577 1.1276947 1.1577285 1.1743114 1.2327587 1.2365869 1.2731049 1.2870943 1.2934460 1.3377059 1.3543283 1.5599443 1.6060482 1.6247339 1.6467825 1.6678891 1.6998717 1.7428764 1.7601990 1.8902138 1.9188785 1.9608261 1.9799685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.22000 0.98000 4529 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846626 -3.3841728 -3.3808342 -3.3803494 -3.3766007 -3.3757784 -2.0032976 -2.0032316 -2.0031887 -2.0031740 -2.0031520 -2.0030923 -2.0023197 -2.0022934 -2.0021788 -2.0021429 -1.4587435 -0.3983486 -0.3909778 -0.3561804 -0.2744214 -0.1903450 0.2304165 0.2820032 0.3089312 0.3131400 0.3312931 0.3688236 0.3698941 0.4523690 0.4611555 0.4799733 0.4812129 0.4856927 0.5796167 0.5806752 0.6780858 0.6936631 0.7424846 0.8547278 0.8666440 0.9121997 0.9585090 0.9799398 1.0031755 1.0284988 1.0451133 1.0620780 1.1078937 1.1100135 1.1583351 1.1791744 1.2420091 1.2445768 1.2773245 1.2870264 1.2912327 1.3338200 1.3628811 1.5549454 1.5913446 1.6377163 1.6772989 1.6820857 1.7021197 1.7583990 1.7647456 1.8734358 1.8977560 1.9560319 1.9824023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.24000 0.98000 4530 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846912 -3.3839056 -3.3811044 -3.3803267 -3.3765740 -3.3758036 -2.0033035 -2.0032587 -2.0031962 -2.0031787 -2.0031510 -2.0030922 -2.0023248 -2.0022850 -2.0021812 -2.0021366 -1.4583470 -0.4026375 -0.3889015 -0.3572518 -0.2682742 -0.1929061 0.2340308 0.2787926 0.3100710 0.3149135 0.3224188 0.3686653 0.3730392 0.4506787 0.4613383 0.4767764 0.4767902 0.4824276 0.5759285 0.5823921 0.6681337 0.6890693 0.7539787 0.8584699 0.8700254 0.9148465 0.9485342 0.9835431 1.0123887 1.0265055 1.0375261 1.0755534 1.0920587 1.1214760 1.1604721 1.1838994 1.2491476 1.2531457 1.2804437 1.2812292 1.2966436 1.3324082 1.3730188 1.5452550 1.5724114 1.6479782 1.6969182 1.7014110 1.7126743 1.7661019 1.7781615 1.8594471 1.8829740 1.9350237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.26000 0.98000 4531 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847229 -3.3836137 -3.3813995 -3.3803012 -3.3765443 -3.3758309 -2.0033050 -2.0032762 -2.0031843 -2.0031782 -2.0031443 -2.0030828 -2.0023206 -2.0022772 -2.0021816 -2.0021305 -1.4579142 -0.4065744 -0.3866723 -0.3587704 -0.2618997 -0.1955175 0.2352189 0.2781238 0.3062478 0.3170753 0.3182499 0.3683905 0.3763032 0.4483445 0.4608370 0.4727452 0.4734776 0.4793111 0.5722363 0.5840537 0.6586796 0.6843716 0.7639965 0.8638894 0.8731436 0.9141199 0.9381005 0.9842190 1.0058064 1.0254388 1.0490060 1.0836500 1.0884253 1.1383940 1.1634215 1.1883589 1.2564638 1.2588557 1.2762748 1.2841558 1.3039479 1.3325629 1.3843417 1.5318663 1.5502761 1.6549678 1.6986374 1.7226522 1.7408350 1.7617723 1.7977258 1.8526383 1.8773871 1.9145079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.28000 0.98000 4532 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847565 -3.3833005 -3.3817159 -3.3802735 -3.3765125 -3.3758603 -2.0033046 -2.0032859 -2.0031832 -2.0031690 -2.0031365 -2.0030510 -2.0022971 -2.0022809 -2.0021689 -2.0021277 -1.4574522 -0.4100970 -0.3843479 -0.3606602 -0.2554473 -0.1980837 0.2333265 0.2806964 0.2966275 0.3194927 0.3200512 0.3678069 0.3796097 0.4452067 0.4594690 0.4691860 0.4701879 0.4765058 0.5695537 0.5846427 0.6499895 0.6794598 0.7717686 0.8712351 0.8730178 0.9117410 0.9306696 0.9786084 0.9986541 1.0229465 1.0644222 1.0887011 1.1018455 1.1575713 1.1668569 1.1930308 1.2583151 1.2643589 1.2773132 1.2868061 1.3132459 1.3340459 1.3966309 1.5152867 1.5263020 1.6596695 1.6996708 1.7377981 1.7521971 1.7682759 1.8208750 1.8524940 1.8824858 1.8962018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.30000 0.98000 4533 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847926 -3.3829733 -3.3820493 -3.3802444 -3.3764790 -3.3758915 -2.0033015 -2.0032962 -2.0031851 -2.0031808 -2.0031066 -2.0030509 -2.0023078 -2.0022638 -2.0021691 -2.0021147 -1.4569687 -0.4131591 -0.3819878 -0.3628553 -0.2490548 -0.2005137 0.2290940 0.2848475 0.2868194 0.3224178 0.3230735 0.3668144 0.3828742 0.4412813 0.4571509 0.4659315 0.4670443 0.4742576 0.5676409 0.5842528 0.6422849 0.6740101 0.7769686 0.8677014 0.8798204 0.9095797 0.9279026 0.9669273 0.9962937 1.0226905 1.0780577 1.1033711 1.1170045 1.1703002 1.1768182 1.1971240 1.2529256 1.2731122 1.2820066 1.2892623 1.3240120 1.3367242 1.4092238 1.4959539 1.5019164 1.6629620 1.7015643 1.7216784 1.7657660 1.7921210 1.8447015 1.8553440 1.8805257 1.8987148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1252.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.32000 0.98000 4534 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848291 -3.3826345 -3.3823943 -3.3802148 -3.3764445 -3.3759234 -2.0033061 -2.0033030 -2.0031884 -2.0031812 -2.0030938 -2.0030342 -2.0023068 -2.0022688 -2.0021655 -2.0021117 -1.4564717 -0.4157266 -0.3796522 -0.3652982 -0.2428509 -0.2027245 0.2237465 0.2748540 0.2924164 0.3256405 0.3265507 0.3654178 0.3859940 0.4367899 0.4539331 0.4626941 0.4641845 0.4727506 0.5660248 0.5830270 0.6357886 0.6675356 0.7797836 0.8595304 0.8871528 0.9091827 0.9270206 0.9544205 1.0003542 1.0260040 1.0893530 1.1221821 1.1334877 1.1738379 1.1940710 1.2012817 1.2459022 1.2815535 1.2863827 1.2940979 1.3359384 1.3410988 1.4218768 1.4744377 1.4787799 1.6654698 1.6993527 1.7042895 1.7809826 1.8078257 1.8586486 1.8665316 1.8751265 1.9193366 1.9991226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.34000 0.98000 4535 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848660 -3.3827453 -3.3822898 -3.3801844 -3.3764094 -3.3759554 -2.0033132 -2.0032992 -2.0031867 -2.0031767 -2.0030506 -2.0030172 -2.0023109 -2.0022741 -2.0021625 -2.0021011 -1.4559692 -0.4177773 -0.3773993 -0.3679384 -0.2369564 -0.2046458 0.2182054 0.2642914 0.2992448 0.3290447 0.3302567 0.3637187 0.3888476 0.4320124 0.4499931 0.4593285 0.4617669 0.4719526 0.5640748 0.5811032 0.6306272 0.6595132 0.7807877 0.8521042 0.8905449 0.9085645 0.9252413 0.9489109 1.0108696 1.0320960 1.0991124 1.1420983 1.1499857 1.1770186 1.2052973 1.2082918 1.2380480 1.2860345 1.2896957 1.3042570 1.3460752 1.3507341 1.4343101 1.4512906 1.4594232 1.6667787 1.6784256 1.7074747 1.7941247 1.8086252 1.8595898 1.8834601 1.8852813 1.9367005 1.9789309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.36000 0.98000 4536 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849030 -3.3830965 -3.3819459 -3.3801543 -3.3763742 -3.3759875 -2.0033205 -2.0033037 -2.0031801 -2.0031725 -2.0030389 -2.0030115 -2.0023089 -2.0022753 -2.0021623 -2.0020972 -1.4554692 -0.4193008 -0.3752830 -0.3707312 -0.2314817 -0.2062247 0.2130587 0.2541622 0.3058906 0.3325532 0.3339095 0.3619640 0.3913012 0.4271870 0.4455851 0.4558750 0.4599259 0.4716926 0.5612143 0.5785968 0.6266486 0.6496305 0.7808124 0.8476695 0.8904908 0.9033199 0.9224290 0.9553300 1.0262222 1.0404886 1.1080826 1.1608426 1.1648458 1.1798268 1.2089952 1.2186701 1.2294361 1.2875715 1.2925739 1.3157932 1.3544861 1.3662038 1.4270749 1.4462995 1.4476022 1.6539677 1.6735599 1.7110002 1.7987088 1.8044579 1.8535396 1.8945568 1.9051446 1.9400883 1.9733440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.38000 0.98000 4537 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849395 -3.3834423 -3.3816074 -3.3801246 -3.3763396 -3.3760193 -2.0033253 -2.0033085 -2.0031744 -2.0031651 -2.0030189 -2.0029817 -2.0022919 -2.0022758 -2.0021515 -2.0020908 -1.4549795 -0.4202958 -0.3736427 -0.3733439 -0.2265231 -0.2074280 0.2086922 0.2446096 0.3119566 0.3360100 0.3371002 0.3606541 0.3932229 0.4225100 0.4409781 0.4524430 0.4588064 0.4717916 0.5571631 0.5755462 0.6232848 0.6379988 0.7809234 0.8471392 0.8865043 0.8995511 0.9186319 0.9690760 1.0441295 1.0512261 1.1167804 1.1747883 1.1771759 1.1840402 1.2124518 1.2210455 1.2255601 1.2875403 1.2953123 1.3232896 1.3645397 1.3846461 1.4033583 1.4474113 1.4576358 1.6353721 1.6778333 1.7146226 1.7850491 1.8073071 1.8432209 1.8951496 1.9298096 1.9430186 1.9659174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.40000 0.98000 4538 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3837781 -3.3812808 -3.3800961 -3.3763062 -3.3760503 -2.0033417 -2.0033135 -2.0031834 -2.0031657 -2.0030092 -2.0029838 -2.0022964 -2.0022831 -2.0021529 -2.0020875 -1.4545077 -0.4207717 -0.3766294 -0.3716275 -0.2221569 -0.2082465 0.2053620 0.2357352 0.3171887 0.3384881 0.3398764 0.3605465 0.3945226 0.4181343 0.4364149 0.4491525 0.4585025 0.4721049 0.5519850 0.5718345 0.6196687 0.6252030 0.7822610 0.8505904 0.8797120 0.9005439 0.9144968 0.9853845 1.0603639 1.0662990 1.1251187 1.1768198 1.1864317 1.1940591 1.2109412 1.2171044 1.2277416 1.2857777 1.2979188 1.3261082 1.3705883 1.3851633 1.4070756 1.4597966 1.4682097 1.6187855 1.6839428 1.7179434 1.7698059 1.7919050 1.8429447 1.8879008 1.9475934 1.9529390 1.9567422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.42000 0.98000 4539 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850093 -3.3840982 -3.3809704 -3.3800691 -3.3762747 -3.3760798 -2.0033575 -2.0033226 -2.0031864 -2.0031707 -2.0030012 -2.0029816 -2.0023004 -2.0022887 -2.0021534 -2.0020823 -1.4540610 -0.4207472 -0.3796738 -0.3701433 -0.2184324 -0.2086952 0.2032240 0.2276165 0.3214201 0.3385638 0.3429524 0.3622482 0.3952047 0.4142103 0.4320878 0.4461250 0.4590469 0.4725288 0.5459788 0.5671104 0.6122641 0.6150481 0.7857068 0.8576456 0.8737976 0.9035380 0.9109661 1.0022099 1.0741761 1.0847307 1.1331559 1.1725405 1.1922374 1.2022056 1.2047963 1.2189364 1.2251101 1.2837752 1.3013761 1.3284528 1.3532030 1.3942927 1.4309524 1.4778054 1.4818483 1.6050439 1.6918854 1.7204967 1.7540961 1.7658329 1.8496949 1.8762450 1.9322423 1.9628256 1.9768298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 719.408 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.367 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.44000 0.98000 4540 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850406 -3.3843961 -3.3806804 -3.3800438 -3.3762444 -3.3761072 -2.0033695 -2.0033226 -2.0031763 -2.0031683 -2.0029591 -2.0029575 -2.0022940 -2.0022774 -2.0021450 -2.0020643 -1.4536462 -0.4202494 -0.3827489 -0.3689007 -0.2153668 -0.2088123 0.2023400 0.2203141 0.3245194 0.3369410 0.3457997 0.3654724 0.3953663 0.4109043 0.4281173 0.4435107 0.4603871 0.4729796 0.5394933 0.5607042 0.6005500 0.6091470 0.7914510 0.8672276 0.8706707 0.9040186 0.9118864 1.0184944 1.0885600 1.1014765 1.1405999 1.1643305 1.1937705 1.1999860 1.2063288 1.2191539 1.2215993 1.2835127 1.3050305 1.3330079 1.3353641 1.4082666 1.4559093 1.4869010 1.5097337 1.5947986 1.7014901 1.7206700 1.7377055 1.7397787 1.8570099 1.8635467 1.9137022 1.9749457 1.9904889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 716.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.46000 0.98000 4541 MATRIX SIZE 674 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850696 -3.3846680 -3.3804171 -3.3800200 -3.3762173 -3.3761322 -2.0033728 -2.0033193 -2.0031691 -2.0031664 -2.0029527 -2.0029324 -2.0023069 -2.0022974 -2.0021470 -2.0020660 -1.4532692 -0.4193140 -0.3858357 -0.3678934 -0.2129436 -0.2086578 0.2026736 0.2138707 0.3263802 0.3344362 0.3483066 0.3693681 0.3951722 0.4083969 0.4245585 0.4414650 0.4624052 0.4733698 0.5328512 0.5519222 0.5913430 0.6022432 0.7987487 0.8688324 0.8810279 0.9011635 0.9178182 1.0331752 1.1033124 1.1132890 1.1463523 1.1532375 1.1908036 1.1954891 1.2066798 1.2157046 1.2223506 1.2853229 1.3021162 1.3268515 1.3417517 1.4215325 1.4804696 1.4949805 1.5413218 1.5882915 1.7048487 1.7120424 1.7185692 1.7324932 1.8512407 1.8614982 1.8982181 1.9841509 1.9941230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.48000 0.98000 4542 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850955 -3.3849107 -3.3801832 -3.3800003 -3.3761936 -3.3761544 -2.0033837 -2.0033235 -2.0031730 -2.0031662 -2.0029536 -2.0029407 -2.0023592 -2.0023388 -2.0021532 -2.0020855 -1.4529356 -0.4179830 -0.3889177 -0.3671038 -0.2111147 -0.2083044 0.2040834 0.2083214 0.3269584 0.3316410 0.3504941 0.3731417 0.3947957 0.4069194 0.4214160 0.4402179 0.4649204 0.4735968 0.5263212 0.5409343 0.5849958 0.5949303 0.8060818 0.8719255 0.8946592 0.8994749 0.9251751 1.0449311 1.1145457 1.1184078 1.1414349 1.1499890 1.1867365 1.1917206 1.2055509 1.2147314 1.2226239 1.2880668 1.2896254 1.3315162 1.3536420 1.4324999 1.4996478 1.5050662 1.5747221 1.5860505 1.6824052 1.6961498 1.7271769 1.7330313 1.8414148 1.8566471 1.8921124 1.9860183 1.9903321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.50000 0.98000 4543 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851184 -3.3851176 -3.3799823 -3.3799821 -3.3761734 -3.3761732 -2.0034059 -2.0033265 -2.0031705 -2.0031638 -2.0029334 -2.0029301 -2.0023651 -2.0023389 -2.0021448 -2.0020865 -1.4526502 -0.4163035 -0.3919783 -0.3665070 -0.2098077 -0.2078299 0.2036756 0.2063308 0.3263644 0.3289302 0.3524041 0.3761823 0.3943800 0.4066116 0.4186922 0.4400724 0.4677793 0.4735215 0.5201310 0.5288854 0.5808534 0.5878823 0.8118420 0.8795576 0.8947765 0.9135779 0.9330675 1.0517041 1.1044767 1.1281824 1.1353810 1.1543125 1.1800750 1.1947616 1.2038477 1.2144549 1.2222199 1.2761930 1.2913529 1.3412052 1.3693443 1.4403819 1.5045042 1.5230733 1.5878585 1.6086619 1.6605583 1.6802730 1.7305329 1.7441657 1.8339774 1.8451940 1.8943424 1.9734841 1.9897206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 987.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.34000 0.52000 0.98000 4544 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852891 -3.3851362 -3.3799679 -3.3798189 -3.3761900 -3.3761559 -2.0034335 -2.0033285 -2.0031789 -2.0031670 -2.0029366 -2.0029269 -2.0023782 -2.0023579 -2.0021371 -2.0020866 -1.4524170 -0.4143290 -0.3950004 -0.3660750 -0.2089354 -0.2073144 0.1999626 0.2090349 0.3249035 0.3265324 0.3540280 0.3781619 0.3940035 0.4073058 0.4163995 0.4413962 0.4707717 0.4728986 0.5143949 0.5171565 0.5781336 0.5816567 0.8153907 0.8908724 0.8932169 0.9316322 0.9410969 1.0510291 1.0861973 1.1231409 1.1471183 1.1591969 1.1741400 1.1998876 1.2010340 1.2139594 1.2205799 1.2641026 1.2942398 1.3520088 1.3884109 1.4451873 1.5053333 1.5345689 1.5927220 1.6403344 1.6430151 1.6685859 1.7318526 1.7589968 1.8284523 1.8331989 1.8979442 1.9572361 1.9770255 1.9885359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.36000 0.54000 0.98000 4545 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854189 -3.3851511 -3.3799568 -3.3796934 -3.3762019 -3.3761426 -2.0034135 -2.0033362 -2.0031740 -2.0031655 -2.0029473 -2.0029323 -2.0023854 -2.0023690 -2.0021481 -2.0020853 -1.4522392 -0.4121208 -0.3979573 -0.3657798 -0.2083977 -0.2068393 0.1971775 0.2117518 0.3230937 0.3245673 0.3553229 0.3791761 0.3937097 0.4084711 0.4145769 0.4445136 0.4711791 0.4737712 0.5065310 0.5098043 0.5763413 0.5767055 0.8171915 0.8908528 0.9058467 0.9458515 0.9534610 1.0431578 1.0647900 1.1194761 1.1588326 1.1635270 1.1728050 1.1979867 1.2045677 1.2140324 1.2173137 1.2542737 1.2966460 1.3624862 1.4097365 1.4475439 1.5032138 1.5355525 1.5985122 1.6301941 1.6613034 1.6694660 1.7372060 1.7735878 1.8230723 1.8243430 1.8995950 1.9412522 1.9502031 1.9846200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.56000 0.98000 4546 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855073 -3.3851601 -3.3799494 -3.3796072 -3.3762097 -3.3761338 -2.0033817 -2.0033365 -2.0031811 -2.0031617 -2.0029533 -2.0029229 -2.0023941 -2.0023515 -2.0021523 -2.0020790 -1.4521192 -0.4097710 -0.4007867 -0.3655976 -0.2080983 -0.2064792 0.1953215 0.2139687 0.3214760 0.3231655 0.3562267 0.3795896 0.3935154 0.4094943 0.4132949 0.4494224 0.4677729 0.4763015 0.4990391 0.5059594 0.5732249 0.5752926 0.8179800 0.8897543 0.9197072 0.9514891 0.9737185 1.0319340 1.0427083 1.1169399 1.1665910 1.1683661 1.1768841 1.1942885 1.2082731 1.2118631 1.2140140 1.2476757 1.2983185 1.3714907 1.4310089 1.4483035 1.4998147 1.5269575 1.6031005 1.6227819 1.6654499 1.6813747 1.7527407 1.7860117 1.8147967 1.8182520 1.8989882 1.9271914 1.9293374 1.9809353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.58000 0.98000 4547 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855521 -3.3851643 -3.3799455 -3.3795641 -3.3762139 -3.3761292 -2.0033905 -2.0033274 -2.0031854 -2.0031600 -2.0029339 -2.0029198 -2.0023989 -2.0023535 -2.0021343 -2.0020757 -1.4520589 -0.4075973 -0.4031941 -0.3655110 -0.2079666 -0.2062867 0.1943939 0.2152200 0.3205162 0.3224430 0.3566920 0.3797113 0.3934184 0.4100446 0.4126307 0.4555811 0.4624034 0.4778536 0.4952389 0.5037834 0.5714682 0.5747806 0.8182599 0.8891908 0.9290609 0.9540611 0.9952057 1.0173402 1.0268891 1.1152977 1.1683298 1.1740223 1.1825035 1.1916387 1.2054723 1.2111776 1.2126099 1.2447889 1.2991893 1.3767330 1.4463205 1.4488337 1.4972175 1.5164643 1.6053294 1.6197252 1.6705692 1.6832474 1.7760503 1.7934377 1.7992478 1.8154084 1.8973454 1.9169065 1.9200492 1.9785693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.16000 1.00000 4548 MATRIX SIZE 681 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3847012 -3.3846802 -3.3803164 -3.3802961 -3.3766632 -3.3757190 -2.0032230 -2.0031939 -2.0031594 -2.0031456 -2.0031094 -2.0030561 -2.0022700 -2.0022282 -2.0021374 -2.0021291 -1.4596701 -0.3959269 -0.3842313 -0.3561022 -0.2901597 -0.1838166 0.2162670 0.2945146 0.3041359 0.3112676 0.3527749 0.3617091 0.3718584 0.4556261 0.4586756 0.4879086 0.4938005 0.4962573 0.5662566 0.5992715 0.7015786 0.7062387 0.7145343 0.8466474 0.8677311 0.8837906 0.9542161 0.9677603 0.9767791 1.0224789 1.0524827 1.0975797 1.1085369 1.1490584 1.1634964 1.1684423 1.2131926 1.2214104 1.2658930 1.2802145 1.3006977 1.3478084 1.3527362 1.5519722 1.6031434 1.6054338 1.6087253 1.6467254 1.6876561 1.7041413 1.7777779 1.9218521 1.9447072 1.9590332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.18000 1.00000 4549 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847138 -3.3845058 -3.3804953 -3.3802900 -3.3766445 -3.3757372 -2.0032717 -2.0032032 -2.0031754 -2.0031671 -2.0031475 -2.0030962 -2.0023094 -2.0022851 -2.0021669 -2.0021384 -1.4593826 -0.3944029 -0.3889967 -0.3560637 -0.2850994 -0.1857861 0.2210231 0.2902189 0.3056946 0.3117478 0.3458903 0.3642285 0.3709401 0.4547283 0.4596008 0.4854885 0.4894011 0.4927853 0.5707461 0.5930046 0.6924779 0.7023057 0.7242068 0.8496357 0.8665024 0.8942808 0.9652829 0.9711258 0.9773384 1.0350956 1.0432081 1.0768199 1.1083748 1.1367251 1.1642158 1.1685413 1.2237106 1.2275998 1.2697958 1.2837915 1.2976394 1.3403901 1.3542043 1.5557575 1.5979574 1.6154090 1.6354183 1.6579837 1.6951120 1.7247143 1.7650202 1.9069183 1.9304080 1.9583142 1.9941272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.20000 1.00000 4550 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847375 -3.3842860 -3.3807179 -3.3802712 -3.3766220 -3.3757585 -2.0032825 -2.0032159 -2.0031915 -2.0031723 -2.0031526 -2.0030932 -2.0023166 -2.0022901 -2.0021763 -2.0021439 -1.4590414 -0.3936578 -0.3926087 -0.3566484 -0.2794051 -0.1880284 0.2260715 0.2854289 0.3075575 0.3129235 0.3370607 0.3670286 0.3707573 0.4536462 0.4603997 0.4827099 0.4846592 0.4893783 0.5745023 0.5871780 0.6817106 0.6979455 0.7362172 0.8520388 0.8680472 0.9028214 0.9594830 0.9799758 0.9881436 1.0367765 1.0447133 1.0612670 1.1135783 1.1185544 1.1634668 1.1739830 1.2342089 1.2349967 1.2745290 1.2878041 1.2922214 1.3355873 1.3600943 1.5528903 1.5866624 1.6286207 1.6671892 1.6726053 1.7019106 1.7440761 1.7591239 1.8861381 1.9090077 1.9712385 1.9745473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 885.252 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.22000 1.00000 4551 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847647 -3.3840331 -3.3809741 -3.3802500 -3.3765964 -3.3757823 -2.0032979 -2.0032458 -2.0031984 -2.0031727 -2.0031524 -2.0030947 -2.0023248 -2.0022940 -2.0021801 -2.0021397 -1.4586522 -0.3981023 -0.3905848 -0.3577673 -0.2732666 -0.1904577 0.2306708 0.2810831 0.3095165 0.3146357 0.3272232 0.3700296 0.3707768 0.4522325 0.4608524 0.4796418 0.4799790 0.4859299 0.5773368 0.5820461 0.6712041 0.6933183 0.7482714 0.8546924 0.8716899 0.9077688 0.9505440 0.9839699 1.0033728 1.0333107 1.0343673 1.0718710 1.1001683 1.1223507 1.1642953 1.1791744 1.2399197 1.2457199 1.2789991 1.2855337 1.2929321 1.3342200 1.3675583 1.5453863 1.5713454 1.6399737 1.6923145 1.6993708 1.7042287 1.7582885 1.7641603 1.8635887 1.8926302 1.9481870 1.9952934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 648.700 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.24000 1.00000 4552 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847952 -3.3837534 -3.3812566 -3.3802257 -3.3765683 -3.3758085 -2.0033008 -2.0032689 -2.0031827 -2.0031818 -2.0031454 -2.0030853 -2.0023184 -2.0022737 -2.0021795 -2.0021315 -1.4582218 -0.4022426 -0.3883785 -0.3593328 -0.2668516 -0.1929818 0.2336561 0.2784696 0.3098755 0.3167732 0.3185893 0.3706565 0.3731891 0.4502758 0.4607339 0.4756010 0.4764125 0.4825312 0.5777867 0.5791880 0.6613182 0.6885302 0.7594679 0.8582279 0.8758614 0.9094267 0.9402065 0.9861560 1.0041647 1.0317307 1.0382364 1.0860409 1.0876003 1.1353678 1.1661265 1.1842286 1.2464375 1.2548466 1.2794194 1.2824927 1.2996785 1.3344697 1.3762903 1.5343649 1.5522620 1.6486026 1.7040321 1.7158693 1.7305526 1.7629473 1.7797774 1.8460310 1.8828527 1.9259976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.26000 1.00000 4553 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848282 -3.3834507 -3.3815631 -3.3801994 -3.3765375 -3.3758370 -2.0033037 -2.0032800 -2.0031831 -2.0031788 -2.0031432 -2.0030789 -2.0022971 -2.0022782 -2.0021730 -2.0021301 -1.4577572 -0.4060107 -0.3860424 -0.3612660 -0.2603109 -0.1955072 0.2338027 0.2788741 0.3022721 0.3178899 0.3192685 0.3701991 0.3764300 0.4475749 0.4598246 0.4716643 0.4731181 0.4793561 0.5744638 0.5800788 0.6522440 0.6835607 0.7690149 0.8630552 0.8776450 0.9093220 0.9311174 0.9823948 0.9965485 1.0294164 1.0554883 1.0876700 1.0985012 1.1522978 1.1685226 1.1890372 1.2534429 1.2602001 1.2763167 1.2852272 1.3081755 1.3360297 1.3859525 1.5202019 1.5303965 1.6552112 1.7037276 1.7374736 1.7566590 1.7589764 1.8025660 1.8387238 1.8810902 1.9054884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.28000 1.00000 4554 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848633 -3.3831301 -3.3818889 -3.3801706 -3.3765046 -3.3758673 -2.0032972 -2.0032897 -2.0031849 -2.0031799 -2.0031142 -2.0030522 -2.0023056 -2.0022602 -2.0021670 -2.0021165 -1.4572662 -0.4093536 -0.3836338 -0.3634976 -0.2537810 -0.1979410 0.2309657 0.2824689 0.2913187 0.3207767 0.3220708 0.3692945 0.3796842 0.4440567 0.4579859 0.4680967 0.4698931 0.4766548 0.5719667 0.5800929 0.6441515 0.6781980 0.7762830 0.8691187 0.8738767 0.9091315 0.9261526 0.9712856 0.9929817 1.0282600 1.0739183 1.0996755 1.1104731 1.1710206 1.1711761 1.1938620 1.2584714 1.2617391 1.2796396 1.2876257 1.3183028 1.3385153 1.3963153 1.5031576 1.5070184 1.6605130 1.7045416 1.7309480 1.7661307 1.7843803 1.8284381 1.8394434 1.8880975 1.8896572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.30000 1.00000 4555 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848988 -3.3827962 -3.3822291 -3.3801416 -3.3764705 -3.3758984 -2.0033007 -2.0033002 -2.0031864 -2.0031749 -2.0031026 -2.0030559 -2.0023209 -2.0022634 -2.0021761 -2.0021138 -1.4567568 -0.4122322 -0.3812127 -0.3659682 -0.2473894 -0.2001985 0.2262070 0.2800544 0.2881976 0.3243903 0.3251419 0.3679113 0.3828666 0.4398391 0.4551896 0.4646228 0.4668490 0.4746682 0.5699485 0.5793498 0.6372369 0.6720274 0.7810077 0.8654599 0.8755478 0.9099723 0.9241632 0.9565947 0.9961990 1.0304638 1.0902563 1.1177025 1.1234958 1.1739713 1.1889743 1.1982906 1.2526200 1.2713712 1.2844587 1.2907153 1.3293071 1.3421937 1.4067970 1.4834961 1.4836634 1.6647985 1.7066133 1.7091151 1.7828482 1.8051900 1.8432436 1.8514394 1.8788712 1.9073703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.32000 1.00000 4556 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825778 -3.3824536 -3.3801118 -3.3764356 -3.3759303 -2.0033067 -2.0033030 -2.0031831 -2.0031752 -2.0030829 -2.0030481 -2.0023145 -2.0022679 -2.0021750 -2.0021101 -1.4562373 -0.4146188 -0.3788387 -0.3686238 -0.2412564 -0.2022033 0.2206906 0.2689723 0.2948893 0.3283386 0.3284360 0.3661099 0.3858697 0.4351793 0.4515531 0.4610337 0.4641371 0.4734578 0.5678563 0.5779759 0.6316502 0.6645153 0.7834264 0.8564341 0.8811104 0.9104270 0.9218632 0.9452432 1.0063397 1.0356565 1.1034035 1.1380859 1.1383068 1.1766043 1.2026727 1.2042243 1.2454990 1.2802667 1.2893901 1.2975462 1.3411083 1.3472789 1.4173152 1.4617435 1.4623567 1.6677156 1.6870708 1.7097220 1.7965719 1.8138857 1.8475927 1.8657928 1.8885991 1.9304308 1.9978937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.34000 1.00000 4557 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849735 -3.3829297 -3.3821091 -3.3800814 -3.3764004 -3.3759628 -2.0033167 -2.0033005 -2.0031872 -2.0031700 -2.0030461 -2.0029990 -2.0023053 -2.0022737 -2.0021540 -2.0020994 -1.4557160 -0.4164973 -0.3765688 -0.3714180 -0.2354949 -0.2038937 0.2152169 0.2582871 0.3017371 0.3318847 0.3323991 0.3640674 0.3885727 0.4303370 0.4472989 0.4573105 0.4618971 0.4728952 0.5650797 0.5760907 0.6273604 0.6552084 0.7842054 0.8497733 0.8854769 0.9047485 0.9182809 0.9455468 1.0217402 1.0431524 1.1139749 1.1536572 1.1586718 1.1791220 1.2069096 1.2156852 1.2381326 1.2844648 1.2935348 1.3100871 1.3539121 1.3541829 1.4273699 1.4388207 1.4460773 1.6599263 1.6769700 1.7136221 1.8070526 1.8082662 1.8496813 1.8846976 1.9041227 1.9468110 1.9777842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 762.755 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.36000 1.00000 4558 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850105 -3.3832791 -3.3817668 -3.3800516 -3.3763654 -3.3759948 -2.0033210 -2.0033050 -2.0031740 -2.0031651 -2.0030259 -2.0029817 -2.0022903 -2.0022730 -2.0021498 -2.0020931 -1.4552013 -0.4178629 -0.3744536 -0.3743097 -0.2302080 -0.2052274 0.2102960 0.2481430 0.3082221 0.3354161 0.3362222 0.3621642 0.3908533 0.4255257 0.4427007 0.4535489 0.4602524 0.4727843 0.5612211 0.5737604 0.6239567 0.6439770 0.7843545 0.8468885 0.8886657 0.8951496 0.9138721 0.9559026 1.0404752 1.0525540 1.1231664 1.1679134 1.1769454 1.1813335 1.2110529 1.2237121 1.2298410 1.2856165 1.2969907 1.3224787 1.3628194 1.3691719 1.4144487 1.4379432 1.4392022 1.6408896 1.6806555 1.7180543 1.7940334 1.8172475 1.8457254 1.9036423 1.9176942 1.9430278 1.9726987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.38000 1.00000 4559 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850471 -3.3836205 -3.3814342 -3.3800225 -3.3763313 -3.3760263 -2.0033282 -2.0033108 -2.0031761 -2.0031649 -2.0030137 -2.0029779 -2.0022944 -2.0022758 -2.0021506 -2.0020884 -1.4547010 -0.4187205 -0.3772638 -0.3725345 -0.2254824 -0.2061827 0.2062638 0.2386482 0.3140038 0.3389197 0.3391288 0.3611126 0.3925941 0.4209096 0.4380290 0.4498698 0.4593240 0.4729610 0.5562183 0.5709471 0.6206489 0.6311398 0.7850717 0.8481539 0.8827891 0.8954742 0.9091759 0.9703603 1.0607258 1.0634756 1.1314791 1.1796881 1.1809025 1.1925790 1.2152816 1.2214338 1.2276203 1.2845859 1.2999989 1.3286840 1.3713890 1.3888954 1.3925650 1.4447483 1.4475560 1.6229282 1.6866050 1.7226296 1.7790693 1.8160705 1.8399432 1.9048910 1.9400256 1.9411460 1.9622092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.40000 1.00000 4560 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839491 -3.3811152 -3.3799947 -3.3762985 -3.3760565 -2.0033450 -2.0033159 -2.0031849 -2.0031650 -2.0030037 -2.0029798 -2.0022985 -2.0022829 -2.0021516 -2.0020849 -1.4542230 -0.4190845 -0.3802498 -0.3708406 -0.2213824 -0.2067616 0.2033368 0.2298889 0.3188521 0.3401921 0.3422775 0.3619035 0.3937390 0.4166411 0.4335114 0.4463964 0.4591919 0.4733065 0.5502890 0.5674519 0.6165918 0.6174813 0.7874237 0.8533474 0.8748459 0.9009229 0.9045390 0.9863005 1.0756836 1.0810079 1.1392399 1.1792700 1.1883557 1.2008593 1.2135512 1.2209290 1.2269031 1.2825253 1.3034460 1.3310791 1.3627036 1.3901635 1.4127604 1.4571135 1.4613786 1.6075016 1.6941245 1.7269174 1.7634949 1.7958487 1.8443423 1.8951887 1.9391363 1.9541600 1.9638067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.42000 1.00000 4561 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851151 -3.3842593 -3.3808144 -3.3799694 -3.3762673 -3.3760849 -2.0033678 -2.0033167 -2.0031753 -2.0031670 -2.0029877 -2.0029657 -2.0023266 -2.0022942 -2.0021456 -2.0020768 -1.4537744 -0.4189788 -0.3832419 -0.3693875 -0.2179433 -0.2069902 0.2016325 0.2219329 0.3226047 0.3391459 0.3453762 0.3648248 0.3943211 0.4128756 0.4293086 0.4432591 0.4598630 0.4737294 0.5437539 0.5627434 0.6041996 0.6112979 0.7918895 0.8619918 0.8693956 0.9001617 0.9076244 1.0025130 1.0888850 1.0995961 1.1463564 1.1743462 1.1932617 1.2022747 1.2088639 1.2218077 1.2264420 1.2813982 1.3071968 1.3346243 1.3434635 1.4015440 1.4384105 1.4667742 1.4855781 1.5951844 1.7032092 1.7295654 1.7485029 1.7688820 1.8513715 1.8811377 1.9221762 1.9632107 1.9834098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.44000 1.00000 4562 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851454 -3.3845454 -3.3805378 -3.3799452 -3.3762389 -3.3761112 -2.0033741 -2.0033199 -2.0031745 -2.0031678 -2.0029641 -2.0029548 -2.0023408 -2.0023076 -2.0021464 -2.0020827 -1.4533620 -0.4184351 -0.3862197 -0.3681776 -0.2151677 -0.2069173 0.2011716 0.2148324 0.3251470 0.3367438 0.3481500 0.3690582 0.3944577 0.4097892 0.4255088 0.4406102 0.4612891 0.4741485 0.5369243 0.5558996 0.5928486 0.6048457 0.7980060 0.8671996 0.8735386 0.8962004 0.9152462 1.0181625 1.1026967 1.1139480 1.1526581 1.1658828 1.1936700 1.1985755 1.2065593 1.2162704 1.2297225 1.2826784 1.3067190 1.3315292 1.3416451 1.4132133 1.4641559 1.4767558 1.5148426 1.5863280 1.7126071 1.7239084 1.7405786 1.7419940 1.8571234 1.8665764 1.9044790 1.9741570 1.9951555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 762.755 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.46000 1.00000 4563 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851729 -3.3848029 -3.3802882 -3.3799230 -3.3762133 -3.3761348 -2.0033768 -2.0033232 -2.0031726 -2.0031674 -2.0029492 -2.0029371 -2.0023446 -2.0023083 -2.0021453 -2.0020714 -1.4529918 -0.4174920 -0.3891665 -0.3672009 -0.2130222 -0.2066099 0.2018723 0.2086295 0.3264152 0.3337868 0.3505878 0.3736142 0.3943140 0.4076409 0.4221339 0.4386524 0.4633610 0.4744794 0.5300695 0.5462077 0.5846725 0.5977273 0.8044067 0.8691658 0.8872128 0.8930221 0.9235100 1.0322657 1.1167306 1.1195624 1.1548489 1.1577405 1.1918359 1.1926241 1.2050207 1.2144941 1.2307511 1.2856198 1.2951289 1.3346605 1.3524407 1.4232666 1.4865793 1.4887583 1.5471417 1.5814069 1.7075527 1.7083728 1.7320063 1.7407737 1.8535821 1.8571165 1.8929531 1.9823531 1.9966460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.48000 1.00000 4564 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851971 -3.3850285 -3.3800705 -3.3799038 -3.3761914 -3.3761554 -2.0033913 -2.0033270 -2.0031709 -2.0031655 -2.0029412 -2.0029311 -2.0023621 -2.0023413 -2.0021490 -2.0020878 -1.4526692 -0.4161937 -0.3920693 -0.3664382 -0.2114435 -0.2061482 0.2033517 0.2035450 0.3264599 0.3307663 0.3527055 0.3776460 0.3940465 0.4067100 0.4191747 0.4376637 0.4659278 0.4746118 0.5234132 0.5343080 0.5794950 0.5906043 0.8094671 0.8761144 0.8892764 0.9040159 0.9320424 1.0433983 1.1125011 1.1301343 1.1431798 1.1626821 1.1849505 1.1937799 1.2034743 1.2145178 1.2302877 1.2806175 1.2891605 1.3434781 1.3671742 1.4312188 1.4947815 1.5107370 1.5807365 1.5809060 1.6843224 1.6912579 1.7410545 1.7433834 1.8434150 1.8477235 1.8919005 1.9866232 1.9887448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.50000 1.00000 4565 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852183 -3.3852182 -3.3798890 -3.3798878 -3.3761738 -3.3761727 -2.0034347 -2.0033455 -2.0031830 -2.0031722 -2.0029374 -2.0029294 -2.0023798 -2.0023604 -2.0021479 -2.0020892 -1.4523988 -0.4145879 -0.3949160 -0.3658648 -0.2103448 -0.2056171 0.1990167 0.2058890 0.3254917 0.3279797 0.3545110 0.3805142 0.3937635 0.4071068 0.4166301 0.4380584 0.4688362 0.4743646 0.5171428 0.5216983 0.5762809 0.5840770 0.8124656 0.8868351 0.8878038 0.9217809 0.9403584 1.0494458 1.0958885 1.1323851 1.1436046 1.1677494 1.1773723 1.1984488 1.2011632 1.2142107 1.2285964 1.2672409 1.2924610 1.3538591 1.3855927 1.4374605 1.4996160 1.5276842 1.5842160 1.6144683 1.6624625 1.6759432 1.7399859 1.7573465 1.8344671 1.8362112 1.8962024 1.9745075 1.9880240 1.9880398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.52000 1.00000 4566 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853692 -3.3852343 -3.3798750 -3.3797420 -3.3761874 -3.3761568 -2.0034141 -2.0033301 -2.0031780 -2.0031640 -2.0029346 -2.0029224 -2.0023616 -2.0023594 -2.0021242 -2.0020793 -1.4521845 -0.4127264 -0.3976922 -0.3654537 -0.2096281 -0.2051002 0.1956413 0.2084998 0.3239005 0.3256279 0.3559833 0.3820618 0.3935316 0.4084221 0.4145396 0.4403324 0.4719378 0.4733713 0.5097959 0.5114725 0.5742562 0.5786279 0.8138328 0.8848729 0.9026784 0.9411084 0.9478188 1.0483735 1.0748982 1.1254961 1.1554658 1.1724664 1.1729206 1.1990845 1.2038047 1.2145402 1.2253587 1.2563089 1.2955764 1.3639859 1.4071444 1.4428476 1.5003036 1.5360521 1.5906389 1.6445041 1.6450486 1.6665436 1.7393117 1.7714096 1.8228483 1.8303951 1.9011636 1.9557414 1.9637575 1.9876489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.54000 1.00000 4567 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854781 -3.3852461 -3.3798656 -3.3796383 -3.3761979 -3.3761455 -2.0034253 -2.0033301 -2.0031811 -2.0031659 -2.0029299 -2.0029251 -2.0023887 -2.0023712 -2.0021304 -2.0020833 -1.4520292 -0.4106702 -0.4003725 -0.3651805 -0.2091982 -0.2046714 0.1932260 0.2108968 0.3221909 0.3238501 0.3570783 0.3826596 0.3933671 0.4098138 0.4129530 0.4447657 0.4708716 0.4749222 0.5000462 0.5066563 0.5729933 0.5745598 0.8143038 0.8834516 0.9184328 0.9535690 0.9616959 1.0410928 1.0522139 1.1212331 1.1657853 1.1730455 1.1760463 1.1957768 1.2077587 1.2145045 1.2193809 1.2488576 1.2977985 1.3722854 1.4301155 1.4479438 1.4972392 1.5332295 1.5979485 1.6308710 1.6608876 1.6720448 1.7438592 1.7839193 1.8138584 1.8221167 1.9047508 1.9358422 1.9466678 1.9840741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.56000 1.00000 4568 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855447 -3.3852529 -3.3798601 -3.3795726 -3.3762033 -3.3761388 -2.0033833 -2.0033298 -2.0031793 -2.0031587 -2.0029312 -2.0029192 -2.0023954 -2.0023527 -2.0021338 -2.0020760 -1.4519352 -0.4085321 -0.4028725 -0.3650251 -0.2089754 -0.2043894 0.1917779 0.2125913 0.3208887 0.3227456 0.3577539 0.3828174 0.3932734 0.4107181 0.4119560 0.4510657 0.4660034 0.4773169 0.4939779 0.5032002 0.5720610 0.5722939 0.8144072 0.8825960 0.9318645 0.9566794 0.9832741 1.0291196 1.0324150 1.1187264 1.1741598 1.1773500 1.1783230 1.1921421 1.2109338 1.2118762 1.2143895 1.2451006 1.2992071 1.3779827 1.4514625 1.4526183 1.4928115 1.5222245 1.6044914 1.6215928 1.6668353 1.6795444 1.7602410 1.7929129 1.8068635 1.8086404 1.9070321 1.9248694 1.9336604 1.9782689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.42000 0.58000 1.00000 4569 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855672 -3.3852553 -3.3798580 -3.3795513 -3.3762054 -3.3761375 -2.0034113 -2.0033306 -2.0031855 -2.0031647 -2.0029265 -2.0028951 -2.0023994 -2.0023558 -2.0021335 -2.0020776 -1.4519037 -0.4070865 -0.4044365 -0.3649750 -0.2089069 -0.2042916 0.1912947 0.2132039 0.3204037 0.3223706 0.3579840 0.3828349 0.3932426 0.4110063 0.4116132 0.4569500 0.4605186 0.4782733 0.4920487 0.5018886 0.5712242 0.5720682 0.8144138 0.8823091 0.9377317 0.9572949 1.0031210 1.0087197 1.0284749 1.1177876 1.1777286 1.1790641 1.1803866 1.1899047 1.2077255 1.2124152 1.2131037 1.2441133 1.2996199 1.3799377 1.4547631 1.4621299 1.4905085 1.5145837 1.6079843 1.6173081 1.6715219 1.6786224 1.7826475 1.7858834 1.7962284 1.8066933 1.9077237 1.9238957 1.9265346 1.9756869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.20000 0.20000 0.20000 4570 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852056 -3.3830961 -3.3819203 -3.3798301 -3.3765383 -3.3758338 -2.0032639 -2.0032623 -2.0032102 -2.0031716 -2.0031306 -2.0030585 -2.0023072 -2.0022908 -2.0021691 -2.0021223 -1.4574739 -0.3951077 -0.3860572 -0.3757280 -0.2583552 -0.1929333 0.2297081 0.2800761 0.2914641 0.3194394 0.3266554 0.3724087 0.3762805 0.4487746 0.4554191 0.4751619 0.4757569 0.4762486 0.5623332 0.5976393 0.6270010 0.6740330 0.7919965 0.8200307 0.8835727 0.9059581 0.9173243 0.9663404 1.0146449 1.0422960 1.0910222 1.0940659 1.1433426 1.1832934 1.1892285 1.1966417 1.2151653 1.2676068 1.2733944 1.2848364 1.3199043 1.3376659 1.4314748 1.4403187 1.4818805 1.6435653 1.6973506 1.7411534 1.7737943 1.7792051 1.8167920 1.8633663 1.8834338 1.8952563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.22000 0.20000 4571 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852426 -3.3827618 -3.3822613 -3.3798015 -3.3765044 -3.3758651 -2.0032854 -2.0032691 -2.0032067 -2.0031699 -2.0031191 -2.0030377 -2.0023089 -2.0022973 -2.0021666 -2.0021231 -1.4568945 -0.3979634 -0.3835200 -0.3787693 -0.2520959 -0.1945771 0.2259881 0.2791375 0.2849051 0.3238417 0.3294646 0.3725253 0.3770241 0.4447078 0.4518026 0.4707715 0.4720456 0.4745083 0.5626290 0.5916472 0.6238798 0.6665040 0.8059649 0.8145376 0.8752116 0.9095219 0.9124588 0.9499706 1.0230453 1.0678100 1.0966978 1.1083749 1.1536421 1.1926469 1.1935661 1.2105543 1.2185191 1.2688152 1.2811805 1.2862578 1.3309679 1.3408706 1.4228032 1.4289313 1.4680857 1.6567262 1.6933036 1.7367784 1.7718242 1.7912375 1.8466006 1.8676045 1.8959555 1.9012279 1.9996215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.24000 0.20000 4572 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852805 -3.3826105 -3.3824194 -3.3797722 -3.3764692 -3.3758967 -2.0032930 -2.0032759 -2.0031903 -2.0031678 -2.0031000 -2.0030135 -2.0023063 -2.0022929 -2.0021615 -2.0021191 -1.4563028 -0.4005558 -0.3818483 -0.3808429 -0.2461035 -0.1960269 0.2209370 0.2670522 0.2912197 0.3286392 0.3324688 0.3701649 0.3797496 0.4400632 0.4473774 0.4653502 0.4691264 0.4739928 0.5626206 0.5852491 0.6217642 0.6575908 0.8100160 0.8206498 0.8648354 0.9081011 0.9162074 0.9313617 1.0369972 1.0919304 1.1049794 1.1220271 1.1678187 1.1962621 1.1975598 1.2216008 1.2276199 1.2664622 1.2889764 1.2952368 1.3418600 1.3445354 1.4032308 1.4250365 1.4561707 1.6713807 1.6822744 1.7293534 1.7698245 1.8074285 1.8513743 1.8848807 1.9030575 1.9375991 1.9937260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.20000 4573 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853189 -3.3829636 -3.3820759 -3.3797428 -3.3764339 -3.3759291 -2.0033084 -2.0032839 -2.0031973 -2.0031671 -2.0030874 -2.0030146 -2.0023188 -2.0022993 -2.0021618 -2.0021186 -1.4557084 -0.4027634 -0.3849160 -0.3782004 -0.2404534 -0.1972437 0.2155065 0.2553915 0.2980518 0.3336986 0.3355727 0.3672825 0.3825906 0.4351124 0.4424907 0.4599204 0.4664970 0.4739674 0.5622092 0.5786602 0.6200540 0.6469209 0.8074537 0.8356470 0.8557244 0.9045649 0.9097854 0.9277855 1.0537536 1.1077771 1.1216591 1.1328870 1.1843702 1.1998834 1.2009267 1.2239424 1.2375911 1.2675258 1.2941927 1.3095397 1.3484510 1.3520903 1.3844333 1.4206248 1.4454917 1.6638789 1.6872959 1.7293577 1.7669530 1.8224068 1.8395140 1.9150423 1.9219549 1.9690640 1.9882140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.28000 0.20000 4574 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853569 -3.3833140 -3.3817349 -3.3797141 -3.3763990 -3.3759609 -2.0033195 -2.0033109 -2.0031891 -2.0031719 -2.0030736 -2.0030177 -2.0023271 -2.0022924 -2.0021590 -2.0021143 -1.4551205 -0.4045582 -0.3879248 -0.3756800 -0.2352144 -0.1982045 0.2103177 0.2442934 0.3047472 0.3387050 0.3387102 0.3645126 0.3852337 0.4300860 0.4375041 0.4544943 0.4642619 0.4742507 0.5610008 0.5724177 0.6178785 0.6346069 0.8071095 0.8490942 0.8501678 0.8941929 0.9025934 0.9364579 1.0719292 1.1176300 1.1415191 1.1432280 1.1970940 1.2034642 1.2045320 1.2262706 1.2430640 1.2698178 1.3035803 1.3240134 1.3510192 1.3602749 1.3706209 1.4180581 1.4365427 1.6434783 1.7042649 1.7339498 1.7623128 1.8298918 1.8372093 1.9277081 1.9563391 1.9837939 1.9847219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.30000 0.20000 4575 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853945 -3.3836573 -3.3814026 -3.3796855 -3.3763648 -3.3759924 -2.0033452 -2.0033086 -2.0031937 -2.0031728 -2.0030213 -2.0029919 -2.0023266 -2.0022986 -2.0021479 -2.0020906 -1.4545483 -0.4059446 -0.3908295 -0.3733417 -0.2304470 -0.1989015 0.2057637 0.2338691 0.3108497 0.3418025 0.3428200 0.3628593 0.3875278 0.4251474 0.4327153 0.4491608 0.4625196 0.4747299 0.5577971 0.5678247 0.6132330 0.6222565 0.8082491 0.8458561 0.8624062 0.8819166 0.9039720 0.9458657 1.0901441 1.1273449 1.1490514 1.1627503 1.2012451 1.2056146 1.2071974 1.2293180 1.2494096 1.2727033 1.3149438 1.3380121 1.3481984 1.3644709 1.3665931 1.4215575 1.4315790 1.6244564 1.7225156 1.7401590 1.7560823 1.8227993 1.8531144 1.9309331 1.9702371 1.9802149 1.9878395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.20000 4576 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854301 -3.3839847 -3.3810840 -3.3796578 -3.3763315 -3.3760225 -2.0033492 -2.0033172 -2.0031875 -2.0031710 -2.0030083 -2.0029736 -2.0023303 -2.0023002 -2.0021455 -2.0020852 -1.4540009 -0.4069458 -0.3935885 -0.3712281 -0.2262055 -0.1993386 0.2020927 0.2242106 0.3160172 0.3444497 0.3447824 0.3640790 0.3893834 0.4204172 0.4283683 0.4440615 0.4613668 0.4753129 0.5519455 0.5656578 0.6014499 0.6145533 0.8095703 0.8462256 0.8695636 0.8749754 0.9113882 0.9552829 1.1071102 1.1369956 1.1558337 1.1786985 1.1959614 1.2067712 1.2095326 1.2331241 1.2486687 1.2822687 1.3269764 1.3456285 1.3465099 1.3650888 1.3687029 1.4334688 1.4342064 1.6082341 1.7412806 1.7416434 1.7540778 1.8181313 1.8689244 1.9159475 1.9513844 1.9742351 1.9979934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.34000 0.20000 4577 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854637 -3.3842945 -3.3807839 -3.3796326 -3.3763005 -3.3760508 -2.0033556 -2.0033436 -2.0031870 -2.0031702 -2.0029872 -2.0029664 -2.0023547 -2.0023132 -2.0021463 -2.0020800 -1.4534865 -0.4075985 -0.3961633 -0.3693667 -0.2225403 -0.1995213 0.1994366 0.2153936 0.3199749 0.3432015 0.3475736 0.3687428 0.3907493 0.4159943 0.4245941 0.4393289 0.4608743 0.4759416 0.5447807 0.5646787 0.5857961 0.6085987 0.8103120 0.8482893 0.8715243 0.8758946 0.9249330 0.9643169 1.1204257 1.1462431 1.1617545 1.1863314 1.1904983 1.2084383 1.2097746 1.2378547 1.2414822 1.2902179 1.3387423 1.3437234 1.3503746 1.3618986 1.3819990 1.4446050 1.4519655 1.5955473 1.7322115 1.7606349 1.7617694 1.8151264 1.8742155 1.8978085 1.9282297 1.9681843 1.9913618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.20000 4578 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854943 -3.3845818 -3.3805068 -3.3796088 -3.3762722 -3.3760769 -2.0033744 -2.0033490 -2.0031842 -2.0031690 -2.0029749 -2.0029496 -2.0023587 -2.0023133 -2.0021414 -2.0020735 -1.4530130 -0.4079514 -0.3985185 -0.3677699 -0.2194989 -0.1994500 0.1978304 0.2074815 0.3225247 0.3406130 0.3501089 0.3754863 0.3916812 0.4119557 0.4214319 0.4351179 0.4611119 0.4765769 0.5371931 0.5641053 0.5693168 0.6020260 0.8103979 0.8507416 0.8708643 0.8853568 0.9419681 0.9725081 1.1258910 1.1550563 1.1664171 1.1802172 1.1988548 1.2073544 1.2094589 1.2332418 1.2423123 1.2889629 1.3372866 1.3445661 1.3558076 1.3736536 1.4005774 1.4589916 1.4751670 1.5867754 1.7203379 1.7681040 1.7827935 1.8127752 1.8468452 1.9035649 1.9049474 1.9620870 1.9737310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.20000 4579 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855220 -3.3848400 -3.3802585 -3.3795874 -3.3762466 -3.3761004 -2.0033957 -2.0033552 -2.0031762 -2.0031708 -2.0029725 -2.0029316 -2.0023887 -2.0023525 -2.0021499 -2.0021027 -1.4525875 -0.4080627 -0.4006231 -0.3664376 -0.2171185 -0.1991248 0.1972141 0.2005259 0.3236068 0.3378224 0.3523341 0.3832190 0.3923379 0.4083504 0.4188078 0.4316281 0.4621275 0.4771834 0.5295132 0.5526941 0.5636929 0.5950272 0.8097847 0.8553450 0.8692992 0.9005845 0.9606969 0.9791895 1.1200401 1.1628110 1.1701054 1.1805785 1.2018030 1.2046970 1.2093572 1.2263633 1.2451631 1.2789350 1.3320307 1.3446213 1.3643960 1.3967931 1.4216656 1.4738541 1.5017709 1.5820168 1.7074879 1.7740803 1.7998001 1.8095076 1.8170828 1.8829943 1.9044966 1.9551750 1.9556770 1.9968568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.20000 4580 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855465 -3.3850661 -3.3800411 -3.3795687 -3.3762242 -3.3761213 -2.0034166 -2.0033614 -2.0031799 -2.0031735 -2.0029647 -2.0029280 -2.0023942 -2.0023550 -2.0021502 -2.0021004 -1.4522163 -0.4079967 -0.4024503 -0.3653593 -0.2153997 -0.1985653 0.1945717 0.1974358 0.3234270 0.3352459 0.3542129 0.3908870 0.3932794 0.4052485 0.4166111 0.4291881 0.4639310 0.4777374 0.5219041 0.5362236 0.5633650 0.5881822 0.8085777 0.8631807 0.8675485 0.9190742 0.9802672 0.9834468 1.1072534 1.1689600 1.1749947 1.1819146 1.1935060 1.2076243 1.2089614 1.2225118 1.2461885 1.2640436 1.3292146 1.3439936 1.3786747 1.4206396 1.4447867 1.4875853 1.5308582 1.5809014 1.6945359 1.7725831 1.7778094 1.8029659 1.8314145 1.8628126 1.8917771 1.9434047 1.9502686 1.9974204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.42000 0.20000 4581 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855672 -3.3852562 -3.3798591 -3.3795529 -3.3762053 -3.3761386 -2.0034201 -2.0033664 -2.0031856 -2.0031721 -2.0029556 -2.0029286 -2.0023971 -2.0023796 -2.0021517 -2.0020998 -1.4519050 -0.4078211 -0.4039768 -0.3645174 -0.2142799 -0.1978415 0.1896540 0.1982634 0.3224904 0.3328899 0.3557278 0.3928961 0.3993621 0.4026681 0.4148298 0.4284648 0.4665061 0.4782176 0.5145076 0.5200949 0.5631052 0.5820597 0.8071057 0.8659191 0.8740116 0.9391085 0.9844035 1.0001648 1.0930971 1.1703970 1.1785644 1.1805435 1.1853630 1.2063855 1.2121230 1.2211979 1.2460802 1.2479337 1.3285184 1.3439281 1.3958514 1.4414942 1.4696232 1.5000635 1.5614400 1.5824042 1.6823327 1.7370156 1.7789078 1.7923189 1.8448223 1.8503955 1.8744078 1.9400750 1.9478237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.20000 4582 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855838 -3.3854066 -3.3797142 -3.3795398 -3.3761903 -3.3761525 -2.0034349 -2.0033708 -2.0031883 -2.0031715 -2.0029418 -2.0029176 -2.0024196 -2.0023773 -2.0021544 -2.0020893 -1.4516580 -0.4076013 -0.4051836 -0.3638917 -0.2136332 -0.1970747 0.1858016 0.1994021 0.3213874 0.3306813 0.3568818 0.3933912 0.4006448 0.4048488 0.4136706 0.4308161 0.4697729 0.4786082 0.5044763 0.5074663 0.5629057 0.5770666 0.8057015 0.8645581 0.8871190 0.9578189 0.9829917 1.0198908 1.0796582 1.1606682 1.1740340 1.1832935 1.1848604 1.2066876 1.2142067 1.2201686 1.2339215 1.2456318 1.3290600 1.3440885 1.4142406 1.4566092 1.4958766 1.5126452 1.5846021 1.5922502 1.6719252 1.7019803 1.7751601 1.7810493 1.8299095 1.8361655 1.8878306 1.9451410 1.9468168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.20000 4583 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855948 -3.3855156 -3.3796083 -3.3795319 -3.3761789 -3.3761623 -2.0034309 -2.0033851 -2.0031755 -2.0031663 -2.0029034 -2.0028775 -2.0024274 -2.0023815 -2.0021536 -2.0020723 -1.4514790 -0.4073962 -0.4060559 -0.3634617 -0.2133080 -0.1964039 0.1830351 0.2005306 0.3205320 0.3287154 0.3576852 0.3937967 0.3991938 0.4069924 0.4133082 0.4373180 0.4735266 0.4788931 0.4896070 0.5010029 0.5627666 0.5734242 0.8045858 0.8635464 0.9016237 0.9629686 0.9905687 1.0384969 1.0666855 1.1460793 1.1689147 1.1865859 1.1868294 1.2044993 1.2161928 1.2176925 1.2266811 1.2453406 1.3299917 1.3443941 1.4320942 1.4642868 1.5227744 1.5257223 1.5853228 1.6211829 1.6647106 1.6689247 1.7620771 1.7777637 1.8102531 1.8192094 1.9121920 1.9480383 1.9555738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.20000 4584 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855817 -3.3795432 -3.3795262 -3.3761734 -3.3761680 -2.0034149 -2.0034068 -2.0031754 -2.0031739 -2.0028809 -2.0028756 -2.0024232 -2.0023657 -2.0021785 -2.0020675 -1.4513705 -0.4072527 -0.4065836 -0.3632113 -0.2131712 -0.1959507 0.1813698 0.2013517 0.3200733 0.3272781 0.3581571 0.3940875 0.3983254 0.4071887 0.4132648 0.4466598 0.4760279 0.4772253 0.4790644 0.4956854 0.5626818 0.5712232 0.8038781 0.8629239 0.9160822 0.9539148 1.0078720 1.0533466 1.0536929 1.1326886 1.1655345 1.1885362 1.1897180 1.1987226 1.2161627 1.2171848 1.2251056 1.2450070 1.3307084 1.3446288 1.4474669 1.4646260 1.5370221 1.5482140 1.5837347 1.6353571 1.6490993 1.6611507 1.7511091 1.7755831 1.7880126 1.8130201 1.9297506 1.9560370 1.9669059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.20000 4585 MATRIX SIZE 680 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856045 -3.3856041 -3.3795245 -3.3795216 -3.3761709 -3.3761700 -2.0034077 -2.0033846 -2.0031938 -2.0031673 -2.0028808 -2.0028716 -2.0024288 -2.0023628 -2.0021798 -2.0020590 -1.4513342 -0.4072015 -0.4067603 -0.3631289 -0.2131354 -0.1957912 0.1808129 0.2016508 0.3199474 0.3267376 0.3583115 0.3941962 0.3980338 0.4071104 0.4132446 0.4535911 0.4678147 0.4791032 0.4791244 0.4932591 0.5626502 0.5704876 0.8036380 0.8627154 0.9246540 0.9466014 1.0185611 1.0446436 1.0602450 1.1266748 1.1645189 1.1891592 1.1924341 1.1942485 1.2160475 1.2176624 1.2249066 1.2449255 1.3309692 1.3447175 1.4585552 1.4588777 1.5418232 1.5618124 1.5823222 1.6228004 1.6567618 1.6602890 1.7468626 1.7747003 1.7784753 1.8110288 1.9339651 1.9665763 1.9724380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.20000 4586 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849963 -3.3799918 -3.3799918 -3.3767348 -3.3756563 -2.0032215 -2.0032215 -2.0031846 -2.0031608 -2.0031608 -2.0031262 -2.0022979 -2.0022288 -2.0021793 -2.0021262 -1.4607968 -0.4040788 -0.3577379 -0.3577379 -0.3103220 -0.1796894 0.1998914 0.2961399 0.3105945 0.3105945 0.3516463 0.3789027 0.3789027 0.4557554 0.4569859 0.4968595 0.5186044 0.5186044 0.5407286 0.6224837 0.6931214 0.7236113 0.7236113 0.7976529 0.8588740 0.8804577 0.9186972 0.9612654 0.9612654 0.9782068 1.1091398 1.1265141 1.1265141 1.1670840 1.1880996 1.1880996 1.1930692 1.2059448 1.2429890 1.2429890 1.2954438 1.4188931 1.4188931 1.4496334 1.5595432 1.5617043 1.5808798 1.5938923 1.5938923 1.6590636 1.8393627 1.9549259 1.9691956 1.9691956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.22000 0.20000 0.22000 4587 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852186 -3.3829312 -3.3820887 -3.3798213 -3.3765208 -3.3758498 -2.0032689 -2.0032671 -2.0032100 -2.0031696 -2.0031259 -2.0030545 -2.0023098 -2.0022951 -2.0021697 -2.0021204 -1.4571832 -0.3969234 -0.3849495 -0.3768566 -0.2548780 -0.1939559 0.2285512 0.2817612 0.2858718 0.3215411 0.3277899 0.3726922 0.3761769 0.4466603 0.4536253 0.4733030 0.4735041 0.4754867 0.5628527 0.5939360 0.6266498 0.6682876 0.7964359 0.8180130 0.8803418 0.9050197 0.9190047 0.9604001 1.0192589 1.0565238 1.0881775 1.1033336 1.1497822 1.1808035 1.1977365 1.2031522 1.2183261 1.2702880 1.2745371 1.2849112 1.3237998 1.3409678 1.4288950 1.4322303 1.4760735 1.6482581 1.6940697 1.7398969 1.7751354 1.7858620 1.8296319 1.8734501 1.8810422 1.8993070 1.9984836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.22000 0.22000 4588 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852561 -3.3825920 -3.3824347 -3.3797924 -3.3764863 -3.3758813 -2.0032884 -2.0032740 -2.0031996 -2.0031676 -2.0031111 -2.0030340 -2.0023069 -2.0022999 -2.0021667 -2.0021211 -1.4565977 -0.3996607 -0.3823179 -0.3799013 -0.2488238 -0.1954590 0.2240342 0.2732734 0.2879273 0.3260721 0.3306923 0.3709899 0.3785221 0.4422844 0.4494301 0.4683222 0.4704749 0.4743109 0.5629265 0.5878169 0.6238412 0.6601288 0.8065424 0.8169692 0.8710284 0.9091108 0.9164410 0.9423758 1.0303196 1.0809755 1.0966399 1.1171733 1.1611813 1.1859564 1.2007527 1.2182977 1.2237590 1.2672237 1.2864412 1.2878271 1.3342212 1.3449138 1.4103042 1.4294341 1.4633081 1.6617134 1.6894105 1.7323088 1.7718372 1.7997021 1.8531071 1.8688520 1.9009132 1.9202517 1.9918420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.24000 0.22000 4589 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852942 -3.3827864 -3.3822482 -3.3797630 -3.3764510 -3.3759134 -2.0032995 -2.0032813 -2.0031933 -2.0031665 -2.0030941 -2.0030143 -2.0023120 -2.0022963 -2.0021619 -2.0021184 -1.4560046 -0.4020641 -0.3830038 -0.3796009 -0.2430657 -0.1967581 0.2187202 0.2614763 0.2945647 0.3308997 0.3337827 0.3683180 0.3813960 0.4374775 0.4446368 0.4630712 0.4676908 0.4740001 0.5626237 0.5813966 0.6217281 0.6504182 0.8066693 0.8281364 0.8613465 0.9086043 0.9178502 0.9269472 1.0454112 1.0994295 1.1111574 1.1298158 1.1759800 1.1905293 1.2034751 1.2230323 1.2344877 1.2671637 1.2897742 1.3016413 1.3435201 1.3500155 1.3912140 1.4258759 1.4523201 1.6736143 1.6794928 1.7277650 1.7691004 1.8132404 1.8458933 1.8988882 1.9146609 1.9521495 1.9855335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.22000 4590 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853325 -3.3831389 -3.3819055 -3.3797338 -3.3764158 -3.3759457 -2.0033172 -2.0032977 -2.0031986 -2.0031686 -2.0030822 -2.0030171 -2.0023228 -2.0023017 -2.0021621 -2.0021167 -1.4554135 -0.4040679 -0.3860326 -0.3770042 -0.2376711 -0.1978259 0.2133723 0.2501357 0.3013882 0.3356521 0.3371418 0.3654861 0.3841637 0.4324883 0.4396102 0.4577357 0.4652500 0.4741175 0.5616898 0.5750537 0.6196103 0.6390072 0.8062753 0.8422079 0.8532365 0.9034982 0.9064968 0.9325035 1.0625576 1.1099176 1.1327172 1.1399980 1.1894326 1.1970662 1.2055711 1.2250848 1.2401284 1.2695290 1.2964490 1.3155406 1.3493935 1.3568757 1.3754619 1.4226014 1.4431184 1.6570510 1.6929579 1.7302177 1.7650391 1.8255129 1.8373237 1.9226557 1.9401403 1.9763222 1.9800430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.28000 0.22000 4591 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853704 -3.3834858 -3.3815679 -3.3797054 -3.3763811 -3.3759773 -2.0033245 -2.0033204 -2.0031912 -2.0031724 -2.0030574 -2.0030089 -2.0023296 -2.0023051 -2.0021597 -2.0021054 -1.4548335 -0.4056604 -0.3889871 -0.3745561 -0.2326998 -0.1986504 0.2084737 0.2394044 0.3078356 0.3394119 0.3411001 0.3632003 0.3866461 0.4275191 0.4346772 0.4524059 0.4632581 0.4744928 0.5592864 0.5697655 0.6161534 0.6266932 0.8077328 0.8476097 0.8554823 0.8893702 0.9060864 0.9419280 1.0805665 1.1196710 1.1474224 1.1541670 1.1952288 1.2044970 1.2065163 1.2271366 1.2466611 1.2711579 1.3061584 1.3289496 1.3487837 1.3631944 1.3688755 1.4225752 1.4371054 1.6374548 1.7090752 1.7365446 1.7596349 1.8268094 1.8426030 1.9319117 1.9681079 1.9752653 1.9837937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1448.236 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.30000 0.22000 4592 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854066 -3.3838220 -3.3812417 -3.3796771 -3.3763473 -3.3760080 -2.0033435 -2.0033267 -2.0031879 -2.0031704 -2.0030153 -2.0029726 -2.0023352 -2.0023059 -2.0021476 -2.0020890 -1.4542738 -0.4068544 -0.3918187 -0.3723140 -0.2282051 -0.1992317 0.2043303 0.2293889 0.3135117 0.3423703 0.3441556 0.3628544 0.3887174 0.4227097 0.4301064 0.4472073 0.4618111 0.4750175 0.5543307 0.5667215 0.6071281 0.6175485 0.8100194 0.8454548 0.8651652 0.8799531 0.9098274 0.9517010 1.0980191 1.1296688 1.1548241 1.1716150 1.1967698 1.2018802 1.2100264 1.2300585 1.2519480 1.2763628 1.3165337 1.3381278 1.3470810 1.3661273 1.3700464 1.4296127 1.4368893 1.6197087 1.7240685 1.7451295 1.7542002 1.8218907 1.8575872 1.9234828 1.9642713 1.9707307 1.9914897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.22000 4593 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3841417 -3.3809316 -3.3796503 -3.3763152 -3.3760374 -2.0033515 -2.0033300 -2.0031867 -2.0031700 -2.0029966 -2.0029646 -2.0023407 -2.0023065 -2.0021438 -2.0020828 -1.4537430 -0.4076795 -0.3944870 -0.3703141 -0.2242387 -0.1995743 0.2011218 0.2201737 0.3181034 0.3435218 0.3459674 0.3658870 0.3903059 0.4181683 0.4260830 0.4422944 0.4609880 0.4756228 0.5475735 0.5652508 0.5926085 0.6117274 0.8116866 0.8463049 0.8691960 0.8776358 0.9195250 0.9612794 1.1132966 1.1394660 1.1611229 1.1846341 1.1890861 1.2034360 1.2111491 1.2327115 1.2488814 1.2865220 1.3275250 1.3397676 1.3495635 1.3660999 1.3772426 1.4435776 1.4447319 1.6051138 1.7297921 1.7524625 1.7590886 1.8181402 1.8711922 1.9012495 1.9436632 1.9649731 1.9909180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.22000 4594 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854738 -3.3844403 -3.3806426 -3.3796254 -3.3762854 -3.3760647 -2.0033579 -2.0033386 -2.0031856 -2.0031681 -2.0029798 -2.0029581 -2.0023440 -2.0023083 -2.0021419 -2.0020765 -1.4532491 -0.4081774 -0.3969556 -0.3685765 -0.2208541 -0.1996757 0.1989271 0.2118304 0.3213613 0.3417617 0.3483934 0.3716650 0.3914102 0.4139813 0.4226961 0.4378235 0.4608639 0.4762520 0.5401423 0.5640931 0.5770197 0.6055433 0.8123340 0.8480373 0.8710670 0.8821432 0.9340434 0.9702538 1.1232168 1.1485295 1.1661178 1.1797141 1.1953985 1.2052516 1.2104548 1.2325731 1.2447761 1.2902195 1.3343215 1.3406714 1.3595670 1.3631045 1.3932294 1.4559866 1.4649860 1.5944483 1.7228470 1.7600875 1.7757166 1.8152016 1.8602123 1.8947504 1.9209566 1.9589474 1.9793307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.22000 4595 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847146 -3.3803798 -3.3796027 -3.3762589 -3.3760895 -2.0033928 -2.0033448 -2.0031832 -2.0031706 -2.0029750 -2.0029417 -2.0023758 -2.0023277 -2.0021483 -2.0020966 -1.4527998 -0.4084008 -0.3991920 -0.3671070 -0.2181070 -0.1995231 0.1977286 0.2044175 0.3231371 0.3392319 0.3506908 0.3788543 0.3921337 0.4102094 0.4199120 0.4339644 0.4614927 0.4768680 0.5325056 0.5584236 0.5658759 0.5986840 0.8121622 0.8508398 0.8710688 0.8940769 0.9510429 0.9781412 1.1227642 1.1563697 1.1694395 1.1783612 1.2021002 1.2037987 1.2092375 1.2276664 1.2442201 1.2843293 1.3309390 1.3477239 1.3606257 1.3813717 1.4131012 1.4694723 1.4897509 1.5879872 1.7117025 1.7672200 1.7948975 1.8116233 1.8290951 1.8978812 1.9007474 1.9508396 1.9670307 1.9992141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.22000 4596 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855291 -3.3849567 -3.3801463 -3.3795830 -3.3762345 -3.3761119 -2.0034143 -2.0033588 -2.0031809 -2.0031736 -2.0029694 -2.0029298 -2.0023930 -2.0023534 -2.0021507 -2.0021015 -1.4524015 -0.4084095 -0.4011690 -0.3658995 -0.2160352 -0.1991062 0.1973594 0.1980464 0.3235035 0.3367689 0.3526857 0.3866050 0.3927100 0.4069305 0.4176213 0.4309957 0.4628994 0.4774408 0.5248643 0.5432741 0.5643880 0.5916526 0.8112818 0.8564368 0.8698955 0.9109853 0.9686131 0.9846779 1.1126358 1.1634349 1.1736659 1.1808336 1.1975538 1.2068718 1.2086134 1.2224606 1.2443160 1.2716757 1.3286418 1.3505093 1.3681829 1.4052024 1.4353455 1.4821764 1.5175676 1.5856529 1.6995372 1.7710944 1.7892500 1.8088828 1.8203438 1.8770023 1.8951524 1.9437236 1.9546433 1.9977593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.22000 4597 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855517 -3.3851652 -3.3799455 -3.3795657 -3.3762138 -3.3761309 -2.0034175 -2.0033644 -2.0031788 -2.0031724 -2.0029600 -2.0029260 -2.0023957 -2.0023552 -2.0021498 -2.0020987 -1.4520604 -0.4082667 -0.4028640 -0.3649393 -0.2146228 -0.1984570 0.1925414 0.1978486 0.3228628 0.3345194 0.3543359 0.3923503 0.3951201 0.4042422 0.4157277 0.4293618 0.4650907 0.4779464 0.5173431 0.5275044 0.5638912 0.5850568 0.8099366 0.8652408 0.8684545 0.9303187 0.9811667 0.9937804 1.0995619 1.1690261 1.1769010 1.1813405 1.1895972 1.2070355 1.2104424 1.2199762 1.2439091 1.2561837 1.3283250 1.3501223 1.3830867 1.4279166 1.4593583 1.4936084 1.5474324 1.5865126 1.6875395 1.7516025 1.7779524 1.7990923 1.8403636 1.8579065 1.8807046 1.9399995 1.9462431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.42000 0.22000 4598 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855705 -3.3853359 -3.3797823 -3.3795521 -3.3761973 -3.3761466 -2.0034323 -2.0033879 -2.0031872 -2.0031774 -2.0029466 -2.0029250 -2.0024014 -2.0023937 -2.0021660 -2.0020975 -1.4517813 -0.4080341 -0.4042618 -0.3642067 -0.2137733 -0.1976747 0.1881715 0.1987024 0.3218158 0.3323885 0.3556313 0.3931270 0.4003131 0.4031148 0.4142886 0.4300055 0.4680075 0.4783527 0.5096911 0.5124429 0.5635741 0.5794000 0.8084854 0.8670999 0.8767592 0.9496172 0.9828951 1.0107172 1.0871404 1.1653568 1.1772004 1.1799112 1.1861220 1.2058720 1.2129521 1.2190726 1.2409286 1.2432425 1.3291100 1.3497238 1.4004905 1.4463513 1.4843054 1.5049604 1.5780920 1.5889639 1.6766085 1.7177477 1.7766636 1.7874040 1.8382002 1.8456830 1.8789653 1.9395692 1.9449238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.44000 0.22000 4599 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854656 -3.3796566 -3.3795409 -3.3761838 -3.3761584 -2.0034308 -2.0033902 -2.0031777 -2.0031725 -2.0029154 -2.0029052 -2.0024223 -2.0023800 -2.0021672 -2.0020809 -1.4515684 -0.4077631 -0.4053564 -0.3636803 -0.2133316 -0.1969068 0.1848722 0.1997194 0.3208693 0.3303781 0.3565793 0.3935693 0.3997271 0.4059083 0.4135223 0.4342762 0.4715368 0.4786214 0.4967596 0.5037234 0.5633606 0.5750119 0.8072150 0.8659989 0.8902069 0.9608370 0.9865084 1.0287599 1.0758816 1.1523968 1.1727827 1.1829723 1.1874184 1.2049242 1.2150505 1.2182372 1.2296089 1.2427565 1.3303105 1.3495780 1.4184595 1.4577542 1.5099568 1.5179002 1.5905404 1.6085163 1.6676440 1.6846652 1.7679337 1.7810520 1.8225294 1.8248432 1.9005292 1.9407332 1.9515903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.22000 4600 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855535 -3.3795704 -3.3795333 -3.3761756 -3.3761661 -2.0034147 -2.0034001 -2.0031763 -2.0031753 -2.0028980 -2.0028796 -2.0024180 -2.0023620 -2.0021814 -2.0020681 -1.4514247 -0.4074853 -0.4061571 -0.3633415 -0.2131389 -0.1963026 0.1826632 0.2006031 0.3202739 0.3286982 0.3571963 0.3939197 0.3986964 0.4069474 0.4133273 0.4421565 0.4753432 0.4783056 0.4833799 0.4976501 0.5632240 0.5720458 0.8062970 0.8652308 0.9045172 0.9553395 1.0019966 1.0445438 1.0648477 1.1383989 1.1682844 1.1867090 1.1890730 1.2005506 1.2162050 1.2171250 1.2249248 1.2424657 1.3313430 1.3496187 1.4350461 1.4611847 1.5310175 1.5350903 1.5909167 1.6342562 1.6532886 1.6634439 1.7563721 1.7791876 1.7979435 1.8152568 1.9207026 1.9462882 1.9629352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 808.734 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.22000 4601 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855981 -3.3855978 -3.3795287 -3.3795270 -3.3761706 -3.3761696 -2.0033947 -2.0033722 -2.0031772 -2.0031643 -2.0028804 -2.0028699 -2.0024097 -2.0023529 -2.0021727 -2.0020531 -1.4513523 -0.4072175 -0.4066780 -0.3631757 -0.2130739 -0.1959722 0.1815554 0.2011138 0.3200347 0.3277033 0.3574984 0.3941232 0.3981508 0.4070067 0.4132847 0.4511815 0.4704466 0.4785701 0.4795809 0.4934042 0.5631584 0.5705600 0.8058213 0.8648383 0.9170191 0.9452887 1.0175137 1.0495103 1.0596408 1.1284813 1.1663111 1.1891663 1.1910750 1.1950513 1.2162740 1.2176560 1.2240294 1.2424031 1.3319387 1.3496851 1.4485680 1.4578452 1.5400783 1.5543065 1.5913602 1.6272244 1.6547608 1.6603201 1.7497026 1.7785627 1.7805664 1.8104391 1.9283433 1.9609151 1.9730213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.017 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.22000 4602 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849909 -3.3849909 -3.3799974 -3.3799969 -3.3767337 -3.3756568 -2.0032295 -2.0032221 -2.0032097 -2.0031605 -2.0031596 -2.0031293 -2.0023011 -2.0022439 -2.0022289 -2.0021531 -1.4607772 -0.4044229 -0.3583265 -0.3577099 -0.3088373 -0.1804096 0.2009041 0.2957661 0.3102461 0.3104169 0.3518067 0.3786137 0.3789687 0.4561867 0.4567950 0.4967103 0.5181724 0.5182758 0.5414916 0.6229252 0.6882800 0.7227137 0.7228210 0.8000494 0.8599812 0.8816851 0.9210869 0.9609697 0.9635042 0.9788159 1.1042939 1.1249633 1.1258376 1.1656226 1.1834218 1.1877264 1.1940932 1.2089196 1.2449146 1.2455936 1.2975305 1.4166307 1.4192710 1.4492032 1.5615322 1.5649376 1.5823405 1.5951701 1.5969496 1.6616802 1.8327072 1.9441356 1.9612937 1.9774872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.20000 0.24000 4603 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852208 -3.3827644 -3.3822592 -3.3798232 -3.3765022 -3.3758671 -2.0032838 -2.0032722 -2.0032083 -2.0031676 -2.0031195 -2.0030434 -2.0023104 -2.0022990 -2.0021685 -2.0021219 -1.4568850 -0.3993837 -0.3837629 -0.3772935 -0.2513709 -0.1950520 0.2270314 0.2787397 0.2857442 0.3235527 0.3289123 0.3714521 0.3774794 0.4440342 0.4516243 0.4707479 0.4717149 0.4752150 0.5637080 0.5893156 0.6272159 0.6621091 0.7974536 0.8199744 0.8764949 0.9036286 0.9242845 0.9538749 1.0230426 1.0715961 1.0844113 1.1141937 1.1573304 1.1733816 1.2027062 1.2120743 1.2248554 1.2674799 1.2808376 1.2850201 1.3264300 1.3463116 1.4181347 1.4303750 1.4721582 1.6518197 1.6918262 1.7394721 1.7725100 1.7969414 1.8386104 1.8683557 1.8889554 1.9126630 1.9898969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.22000 0.24000 4604 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852586 -3.3826084 -3.3824218 -3.3797939 -3.3764671 -3.3758988 -2.0032914 -2.0032783 -2.0031910 -2.0031657 -2.0031013 -2.0030214 -2.0023064 -2.0022968 -2.0021641 -2.0021183 -1.4562980 -0.4019682 -0.3812199 -0.3801812 -0.2455480 -0.1964178 0.2220086 0.2675531 0.2913512 0.3280339 0.3320163 0.3690678 0.3803551 0.4394242 0.4469930 0.4660062 0.4688058 0.4743035 0.5634382 0.5833538 0.6242877 0.6533222 0.8023811 0.8249027 0.8671462 0.9091420 0.9219834 0.9359017 1.0358459 1.0888818 1.1003562 1.1285228 1.1686719 1.1788682 1.2051388 1.2204768 1.2341434 1.2664931 1.2867702 1.2939672 1.3356420 1.3517963 1.3993522 1.4286341 1.4598511 1.6642364 1.6867547 1.7310997 1.7712097 1.8071501 1.8489979 1.8798163 1.9092624 1.9347578 1.9835663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.24000 4605 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852969 -3.3829618 -3.3820780 -3.3797651 -3.3764319 -3.3759312 -2.0033152 -2.0033042 -2.0031984 -2.0031693 -2.0030898 -2.0030199 -2.0023238 -2.0023087 -2.0021656 -2.0021187 -1.4557083 -0.4041741 -0.3834357 -0.3783377 -0.2400425 -0.1975783 0.2166314 0.2561310 0.2980856 0.3325061 0.3354736 0.3663300 0.3832216 0.4345211 0.4419906 0.4609301 0.4661909 0.4741272 0.5626159 0.5772203 0.6218112 0.6428966 0.8033900 0.8363101 0.8583026 0.9109380 0.9135407 0.9303907 1.0515626 1.0992451 1.1227874 1.1404116 1.1794734 1.1877006 1.2067292 1.2232573 1.2402530 1.2690209 1.2909455 1.3067682 1.3429213 1.3583998 1.3826012 1.4263997 1.4495728 1.6682270 1.6821000 1.7293180 1.7686182 1.8166839 1.8433390 1.9074643 1.9298648 1.9586122 1.9777708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 900.674 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.26000 0.24000 4606 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853352 -3.3833116 -3.3817373 -3.3797357 -3.3763966 -3.3759632 -2.0033214 -2.0033091 -2.0031946 -2.0031694 -2.0030728 -2.0030174 -2.0023298 -2.0023076 -2.0021630 -2.0021140 -1.4551251 -0.4059692 -0.3864077 -0.3758098 -0.2349120 -0.1985176 0.2114908 0.2451905 0.3047410 0.3364361 0.3394157 0.3637745 0.3858621 0.4295589 0.4369625 0.4557313 0.4639904 0.4743357 0.5606570 0.5716444 0.6188648 0.6310994 0.8052421 0.8485162 0.8515673 0.8982527 0.9106394 0.9384172 1.0687298 1.1094200 1.1439960 1.1500381 1.1849603 1.2006815 1.2073964 1.2240972 1.2448220 1.2710911 1.2989650 1.3190928 1.3456429 1.3655867 1.3731992 1.4252894 1.4424902 1.6512206 1.6939978 1.7346109 1.7644748 1.8236471 1.8411683 1.9252944 1.9548919 1.9698826 1.9780584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.24000 4607 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853721 -3.3836536 -3.3814046 -3.3797070 -3.3763621 -3.3759944 -2.0033350 -2.0033159 -2.0031855 -2.0031669 -2.0030392 -2.0029927 -2.0023341 -2.0023042 -2.0021537 -2.0021000 -1.4545576 -0.4073542 -0.3892946 -0.3734568 -0.2302080 -0.1992335 0.2069587 0.2348940 0.3108245 0.3396439 0.3431257 0.3623739 0.3881319 0.4247127 0.4321864 0.4505547 0.4622945 0.4747594 0.5564599 0.5678510 0.6124472 0.6206269 0.8085170 0.8463287 0.8598788 0.8867925 0.9119675 0.9483571 1.0861433 1.1199601 1.1562536 1.1642891 1.1891019 1.2016179 1.2101061 1.2264982 1.2527531 1.2718377 1.3081599 1.3287750 1.3443091 1.3692100 1.3749929 1.4285828 1.4405869 1.6326177 1.7065809 1.7440243 1.7593179 1.8233238 1.8494445 1.9244821 1.9659120 1.9692445 1.9841286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.24000 4608 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854074 -3.3839824 -3.3810857 -3.3796796 -3.3763295 -3.3760245 -2.0033460 -2.0033308 -2.0031873 -2.0031685 -2.0030022 -2.0029638 -2.0023376 -2.0023048 -2.0021438 -2.0020861 -1.4540147 -0.4083493 -0.3920476 -0.3713312 -0.2259791 -0.1997305 0.2032626 0.2253456 0.3159800 0.3419396 0.3452966 0.3637022 0.3899271 0.4201082 0.4278864 0.4455595 0.4611908 0.4753011 0.5501626 0.5657595 0.5995092 0.6146309 0.8117817 0.8450829 0.8654004 0.8821606 0.9175558 0.9585948 1.1024055 1.1307470 1.1627177 1.1787699 1.1902683 1.1956456 1.2121842 1.2291054 1.2555886 1.2791493 1.3171849 1.3322097 1.3459380 1.3716457 1.3801199 1.4390399 1.4454241 1.6161892 1.7161178 1.7533443 1.7578847 1.8202347 1.8619783 1.9062651 1.9555124 1.9625323 1.9842953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.32000 0.24000 4609 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854410 -3.3842924 -3.3807857 -3.3796537 -3.3762984 -3.3760527 -2.0033541 -2.0033285 -2.0031842 -2.0031674 -2.0029902 -2.0029591 -2.0023413 -2.0023046 -2.0021431 -2.0020799 -1.4535045 -0.4089879 -0.3946294 -0.3694617 -0.2222785 -0.2000079 0.2005224 0.2166275 0.3199168 0.3419816 0.3469407 0.3681931 0.3912073 0.4158379 0.4242042 0.4409185 0.4607554 0.4759021 0.5429233 0.5640023 0.5848839 0.6089200 0.8136677 0.8461129 0.8678037 0.8837992 0.9282945 0.9685653 1.1156287 1.1405789 1.1678929 1.1793070 1.1922148 1.1977691 1.2115939 1.2293098 1.2523085 1.2877086 1.3255343 1.3332664 1.3503805 1.3732583 1.3904101 1.4545467 1.4577828 1.6033681 1.7185652 1.7536158 1.7723004 1.8170222 1.8645755 1.8890494 1.9360053 1.9561370 1.9766563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 665.465 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.34000 0.24000 4610 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854721 -3.3845788 -3.3805087 -3.3796299 -3.3762700 -3.3760790 -2.0033674 -2.0033428 -2.0031844 -2.0031680 -2.0029749 -2.0029482 -2.0023456 -2.0023071 -2.0021391 -2.0020758 -1.4530350 -0.4093140 -0.3970079 -0.3678610 -0.2191693 -0.2000477 0.1987614 0.2088075 0.3224162 0.3401304 0.3490416 0.3746091 0.3920289 0.4119733 0.4211730 0.4368052 0.4610518 0.4765077 0.5353541 0.5600964 0.5722471 0.6024001 0.8142369 0.8477733 0.8709291 0.8903122 0.9425890 0.9778214 1.1217745 1.1480652 1.1703144 1.1764066 1.1988291 1.2008098 1.2092125 1.2263293 1.2492914 1.2877034 1.3249330 1.3405043 1.3625460 1.3741219 1.4076272 1.4675252 1.4799994 1.5948927 1.7129588 1.7579470 1.7893989 1.8126147 1.8404820 1.8922698 1.9141090 1.9478103 1.9716907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 919.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.36000 0.24000 4611 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848383 -3.3802608 -3.3796091 -3.3762450 -3.3761027 -2.0034036 -2.0033559 -2.0031858 -2.0031707 -2.0029724 -2.0029418 -2.0023803 -2.0023636 -2.0021527 -2.0021039 -1.4526130 -0.4093801 -0.3991573 -0.3665282 -0.2167191 -0.1998197 0.1978989 0.2019573 0.3234185 0.3379292 0.3510545 0.3819088 0.3925522 0.4085730 0.4187123 0.4334320 0.4621075 0.4770802 0.5277017 0.5488860 0.5670656 0.5953693 0.8138932 0.8512533 0.8720912 0.9034648 0.9582168 0.9859982 1.1165437 1.1547226 1.1732567 1.1783954 1.1991301 1.2039489 1.2072784 1.2215220 1.2471235 1.2786071 1.3230100 1.3513082 1.3664824 1.3894418 1.4283996 1.4794137 1.5064868 1.5908576 1.7031644 1.7624947 1.7953953 1.8112824 1.8189479 1.8912551 1.8922530 1.9405324 1.9677813 1.9980292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.24000 4612 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855242 -3.3850637 -3.3800430 -3.3795895 -3.3762225 -3.3761234 -2.0034164 -2.0033671 -2.0031819 -2.0031762 -2.0029632 -2.0029285 -2.0023831 -2.0023514 -2.0021601 -2.0020991 -1.4522450 -0.4092408 -0.4010583 -0.3654516 -0.2149628 -0.1993088 0.1959139 0.1980018 0.3231850 0.3358742 0.3527901 0.3892263 0.3931282 0.4057728 0.4167002 0.4311570 0.4639325 0.4775917 0.5200795 0.5343192 0.5656198 0.5884368 0.8128699 0.8578435 0.8716284 0.9209971 0.9724678 0.9937488 1.1052303 1.1622073 1.1761305 1.1801042 1.1936270 1.2057723 1.2087299 1.2177313 1.2452127 1.2646304 1.3234355 1.3590903 1.3718238 1.4111715 1.4515557 1.4897180 1.5355700 1.5907467 1.6921785 1.7566649 1.7774334 1.8067349 1.8301994 1.8705765 1.8839036 1.9368153 1.9566690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.24000 4613 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855451 -3.3852535 -3.3798613 -3.3795739 -3.3762037 -3.3761409 -2.0034310 -2.0033814 -2.0031881 -2.0031772 -2.0029492 -2.0029272 -2.0024001 -2.0023811 -2.0021640 -2.0020969 -1.4519363 -0.4089508 -0.4027012 -0.3646130 -0.2138560 -0.1985719 0.1911265 0.1984388 0.3222815 0.3339271 0.3541998 0.3927528 0.3965033 0.4039517 0.4150744 0.4305938 0.4664939 0.4779955 0.5123727 0.5197522 0.5649302 0.5821850 0.8115052 0.8674847 0.8706670 0.9398314 0.9805145 1.0046491 1.0938963 1.1659731 1.1733698 1.1806589 1.1894821 1.2050243 1.2104700 1.2164608 1.2435921 1.2494006 1.3250295 1.3596331 1.3867496 1.4313399 1.4756705 1.4988620 1.5659883 1.5930637 1.6813385 1.7290987 1.7742542 1.7956582 1.8413125 1.8522612 1.8777358 1.9351608 1.9482951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.24000 4614 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855616 -3.3854042 -3.3797153 -3.3795613 -3.3761884 -3.3761549 -2.0034258 -2.0033838 -2.0031850 -2.0031767 -2.0029200 -2.0029166 -2.0024027 -2.0023741 -2.0021638 -2.0020831 -1.4516915 -0.4085552 -0.4040860 -0.3639907 -0.2132601 -0.1977465 0.1873292 0.1992451 0.3212885 0.3320124 0.3552747 0.3932908 0.3990405 0.4047410 0.4139512 0.4328244 0.4697104 0.4782205 0.5027401 0.5078778 0.5645151 0.5770509 0.8101526 0.8696383 0.8795916 0.9546953 0.9841261 1.0193634 1.0843105 1.1563193 1.1760833 1.1785459 1.1890059 1.2039946 1.2123878 1.2167943 1.2356242 1.2425071 1.3268908 1.3591568 1.4043541 1.4469256 1.4997393 1.5089763 1.5932931 1.5991930 1.6713534 1.6982634 1.7697823 1.7867469 1.8310372 1.8343370 1.8906516 1.9352098 1.9488040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.44000 0.24000 4615 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855735 -3.3855129 -3.3796105 -3.3795517 -3.3761776 -3.3761648 -2.0034162 -2.0033941 -2.0031795 -2.0031766 -2.0029005 -2.0028896 -2.0024181 -2.0023751 -2.0021803 -2.0020669 -1.4515140 -0.4080842 -0.4052267 -0.3635639 -0.2129945 -0.1970067 0.1845986 0.2000864 0.3205634 0.3302488 0.3560272 0.3936647 0.3985400 0.4064713 0.4134594 0.4386207 0.4733483 0.4779369 0.4902366 0.5005747 0.5642515 0.5732910 0.8090635 0.8688324 0.8931901 0.9552040 0.9958032 1.0339805 1.0754945 1.1433305 1.1718404 1.1826928 1.1896221 1.2011883 1.2141096 1.2170599 1.2262721 1.2418899 1.3284920 1.3587894 1.4217153 1.4549748 1.5206785 1.5227151 1.5973299 1.6261397 1.6599152 1.6720942 1.7607830 1.7836026 1.8107539 1.8187432 1.9103879 1.9383695 1.9569263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.46000 0.24000 4616 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855802 -3.3855797 -3.3795463 -3.3795448 -3.3761711 -3.3761703 -2.0033962 -2.0033927 -2.0031797 -2.0031748 -2.0028976 -2.0028773 -2.0024151 -2.0023583 -2.0021789 -2.0020593 -1.4514065 -0.4075459 -0.4061509 -0.3633154 -0.2129025 -0.1965007 0.1829550 0.2007086 0.3202005 0.3289407 0.3564683 0.3939278 0.3979187 0.4069418 0.4133423 0.4469433 0.4736301 0.4773327 0.4818659 0.4951597 0.5641081 0.5710122 0.8083696 0.8683174 0.9067764 0.9459439 1.0122380 1.0443473 1.0669595 1.1325373 1.1685770 1.1868546 1.1899840 1.1963522 1.2152763 1.2172484 1.2222355 1.2415333 1.3295313 1.3586110 1.4369884 1.4552184 1.5319983 1.5411523 1.6003614 1.6373779 1.6496799 1.6623518 1.7543800 1.7828643 1.7884191 1.8103803 1.9216655 1.9496439 1.9688392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.24000 4617 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856020 -3.3855823 -3.3795442 -3.3795231 -3.3761720 -3.3761688 -2.0033958 -2.0033786 -2.0031799 -2.0031714 -2.0028807 -2.0028707 -2.0024133 -2.0023552 -2.0021733 -2.0020529 -1.4513705 -0.4070013 -0.4068211 -0.3632338 -0.2128830 -0.1963216 0.1824060 0.2009368 0.3201065 0.3284470 0.3566138 0.3940244 0.3976879 0.4069690 0.4133189 0.4528546 0.4677921 0.4790610 0.4806875 0.4927258 0.5640626 0.5702515 0.8081324 0.8681415 0.9145507 0.9391617 1.0211949 1.0464794 1.0633952 1.1281061 1.1677657 1.1886590 1.1913357 1.1924314 1.2156756 1.2174050 1.2213293 1.2414895 1.3299107 1.3585727 1.4472891 1.4501439 1.5366906 1.5491604 1.6046256 1.6238034 1.6587171 1.6600767 1.7532925 1.7776619 1.7829432 1.8073919 1.9240000 1.9591766 1.9758580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 639.433 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.24000 4618 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849766 -3.3849751 -3.3800136 -3.3800114 -3.3767302 -3.3756593 -2.0032473 -2.0031910 -2.0031903 -2.0031593 -2.0031577 -2.0031085 -2.0022697 -2.0022536 -2.0021958 -2.0021417 -1.4607197 -0.4045885 -0.3599917 -0.3576265 -0.3063316 -0.1813490 0.2025893 0.2953117 0.3096288 0.3102279 0.3522922 0.3773992 0.3788205 0.4564584 0.4569708 0.4962809 0.5165615 0.5168306 0.5435908 0.6231911 0.6827041 0.7211822 0.7213243 0.8049952 0.8598739 0.8850143 0.9231535 0.9591949 0.9688967 0.9808436 1.0976581 1.1236021 1.1261756 1.1625731 1.1759720 1.1884089 1.1956043 1.2125945 1.2477070 1.2500221 1.3003586 1.4091456 1.4165139 1.4532466 1.5615823 1.5740810 1.5865826 1.5986442 1.6048218 1.6660503 1.8242126 1.9267832 1.9519410 1.9915831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.24000 4619 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849987 -3.3849736 -3.3800139 -3.3799902 -3.3767325 -3.3756578 -2.0032396 -2.0032240 -2.0032056 -2.0031596 -2.0031570 -2.0031017 -2.0022844 -2.0022345 -2.0022030 -2.0021526 -1.4607576 -0.4047928 -0.3586217 -0.3579494 -0.3073085 -0.1811772 0.2019671 0.2953293 0.3097588 0.3103904 0.3519696 0.3780750 0.3792983 0.4565876 0.4566673 0.4965754 0.5173170 0.5184593 0.5421813 0.6234271 0.6833476 0.7207067 0.7232443 0.8021017 0.8611335 0.8829476 0.9238156 0.9612207 0.9643899 0.9801501 1.1003103 1.1210384 1.1269508 1.1642329 1.1826660 1.1859226 1.1944260 1.2118351 1.2471874 1.2478385 1.2997350 1.4118755 1.4242479 1.4475984 1.5613323 1.5695414 1.5852906 1.5955142 1.6014666 1.6645973 1.8263225 1.9348753 1.9539560 1.9828423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.20000 0.26000 4620 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852116 -3.3825957 -3.3824305 -3.3798359 -3.3764820 -3.3758851 -2.0032865 -2.0032840 -2.0031896 -2.0031652 -2.0031071 -2.0030266 -2.0023108 -2.0022989 -2.0021686 -2.0021190 -1.4565839 -0.4022863 -0.3825027 -0.3772136 -0.2478758 -0.1962097 0.2252802 0.2730625 0.2889291 0.3252423 0.3302486 0.3694971 0.3794439 0.4409640 0.4495102 0.4685326 0.4698191 0.4749805 0.5647473 0.5844616 0.6279102 0.6556919 0.7953546 0.8255798 0.8725117 0.9038021 0.9306414 0.9477735 1.0254892 1.0777882 1.0907125 1.1252384 1.1626833 1.1682321 1.2051456 1.2166341 1.2355708 1.2654820 1.2841795 1.2876994 1.3278987 1.3541023 1.4082303 1.4281817 1.4685924 1.6530026 1.6908841 1.7403796 1.7710390 1.8058524 1.8417200 1.8705321 1.8946510 1.9265286 1.9816285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 778.768 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.22000 0.26000 4621 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852506 -3.3827826 -3.3822528 -3.3798068 -3.3764469 -3.3759177 -2.0033158 -2.0032981 -2.0031960 -2.0031693 -2.0030993 -2.0030332 -2.0023200 -2.0023092 -2.0021685 -2.0021181 -1.4560002 -0.4046815 -0.3806073 -0.3794181 -0.2423051 -0.1974466 0.2200117 0.2620314 0.2950401 0.3293926 0.3337395 0.3669351 0.3824058 0.4361855 0.4446140 0.4639376 0.4670623 0.4743189 0.5639342 0.5788054 0.6246592 0.6462959 0.7984006 0.8332622 0.8636123 0.9113810 0.9233530 0.9349097 1.0391338 1.0879138 1.1136692 1.1397437 1.1685562 1.1787858 1.2069595 1.2210761 1.2418726 1.2680003 1.2869928 1.2988142 1.3356053 1.3610544 1.3909304 1.4279791 1.4565811 1.6631090 1.6852943 1.7321013 1.7718437 1.8109466 1.8472651 1.8893509 1.9180946 1.9431413 1.9762154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.24000 0.26000 4622 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852888 -3.3831343 -3.3819097 -3.3797770 -3.3764114 -3.3759500 -2.0033162 -2.0033056 -2.0031996 -2.0031674 -2.0030793 -2.0030075 -2.0023279 -2.0023094 -2.0021629 -2.0021141 -1.4554184 -0.4066681 -0.3833324 -0.3770744 -0.2370628 -0.1984851 0.2147387 0.2510527 0.3016899 0.3332731 0.3376677 0.3643385 0.3851850 0.4312588 0.4395639 0.4590127 0.4646823 0.4742667 0.5621808 0.5733017 0.6216460 0.6353172 0.8008351 0.8440233 0.8557468 0.9080836 0.9156286 0.9367570 1.0549668 1.0986043 1.1356657 1.1509854 1.1735446 1.1932520 1.2079398 1.2218097 1.2446568 1.2718003 1.2929266 1.3100176 1.3402238 1.3694993 1.3790130 1.4277242 1.4478042 1.6628540 1.6816687 1.7331293 1.7702221 1.8164883 1.8456848 1.9123254 1.9404413 1.9576290 1.9729674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.26000 0.26000 4623 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853262 -3.3834805 -3.3815721 -3.3797481 -3.3763762 -3.3759816 -2.0033221 -2.0033119 -2.0031897 -2.0031669 -2.0030470 -2.0029956 -2.0023303 -2.0023059 -2.0021549 -2.0021024 -1.4548478 -0.4082336 -0.3862514 -0.3746378 -0.2321977 -0.1993212 0.2099082 0.2405819 0.3080398 0.3366453 0.3416581 0.3623610 0.3876352 0.4263944 0.4346412 0.4539754 0.4627683 0.4745353 0.5585085 0.5690530 0.6171599 0.6240313 0.8047125 0.8485158 0.8555605 0.8947618 0.9170550 0.9453106 1.0716806 1.1099528 1.1547239 1.1598812 1.1782181 1.2021135 1.2091017 1.2220049 1.2500428 1.2719931 1.3013545 1.3196368 1.3403568 1.3739720 1.3796858 1.4292114 1.4442758 1.6463649 1.6904049 1.7403697 1.7669649 1.8201603 1.8478078 1.9199478 1.9562026 1.9620340 1.9791059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.28000 0.26000 4624 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838172 -3.3812456 -3.3797193 -3.3763428 -3.3760126 -2.0033370 -2.0033172 -2.0031857 -2.0031697 -2.0030248 -2.0029718 -2.0023364 -2.0022891 -2.0021485 -2.0020910 -1.4542972 -0.4093877 -0.3890820 -0.3724022 -0.2277534 -0.1999606 0.2057978 0.2307816 0.3136531 0.3393461 0.3446575 0.3622715 0.3896353 0.4217475 0.4300789 0.4490024 0.4614222 0.4749891 0.5526402 0.5664110 0.6063479 0.6172460 0.8095579 0.8451440 0.8620273 0.8876626 0.9196962 0.9558455 1.0881783 1.1217629 1.1650169 1.1718832 1.1827609 1.1955068 1.2119947 1.2257422 1.2584805 1.2720546 1.3092713 1.3247129 1.3411057 1.3753254 1.3872245 1.4361679 1.4474357 1.6287139 1.6997565 1.7493176 1.7644410 1.8201904 1.8552939 1.9074685 1.9559067 1.9612631 1.9798655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.26000 4625 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853975 -3.3841374 -3.3809356 -3.3796932 -3.3763111 -3.3760418 -2.0033495 -2.0033389 -2.0031877 -2.0031721 -2.0029959 -2.0029639 -2.0023419 -2.0023087 -2.0021436 -2.0020835 -1.4537750 -0.4101541 -0.3917794 -0.3704120 -0.2237772 -0.2004065 0.2025691 0.2217562 0.3182031 0.3407555 0.3461917 0.3652526 0.3910950 0.4174322 0.4260682 0.4442796 0.4607259 0.4755290 0.5456022 0.5641811 0.5926177 0.6120383 0.8135320 0.8446594 0.8639204 0.8879189 0.9261570 0.9667457 1.1031414 1.1330583 1.1699940 1.1776526 1.1874697 1.1903891 1.2118034 1.2274657 1.2592976 1.2803047 1.3166425 1.3259120 1.3432229 1.3803124 1.3937999 1.4500663 1.4566957 1.6137197 1.7064782 1.7523275 1.7706640 1.8181117 1.8602995 1.8888206 1.9462737 1.9545959 1.9714298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.26000 4626 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854296 -3.3844364 -3.3806464 -3.3796684 -3.3762820 -3.3760691 -2.0033648 -2.0033572 -2.0031889 -2.0031759 -2.0029854 -2.0029524 -2.0023456 -2.0023091 -2.0021531 -2.0020800 -1.4532894 -0.4105681 -0.3943108 -0.3686879 -0.2203301 -0.2006456 0.2002831 0.2135866 0.3214167 0.3401654 0.3476990 0.3706810 0.3920339 0.4135196 0.4227065 0.4399913 0.4607393 0.4761022 0.5381101 0.5606178 0.5799269 0.6060225 0.8155159 0.8457786 0.8668761 0.8917343 0.9368089 0.9772699 1.1145120 1.1414274 1.1699243 1.1756687 1.1907663 1.1971576 1.2092499 1.2258956 1.2560137 1.2870594 1.3187038 1.3301898 1.3499422 1.3851750 1.4050382 1.4664261 1.4727922 1.6028178 1.7081183 1.7521493 1.7842804 1.8133075 1.8462667 1.8852199 1.9276516 1.9463649 1.9690044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.26000 4627 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854592 -3.3847101 -3.3803839 -3.3796455 -3.3762552 -3.3760941 -2.0034004 -2.0033545 -2.0031900 -2.0031769 -2.0029752 -2.0029473 -2.0023789 -2.0023278 -2.0021643 -2.0020965 -1.4528475 -0.4106736 -0.3966512 -0.3672350 -0.2174928 -0.2006381 0.1989042 0.2063454 0.3231251 0.3385154 0.3495028 0.3773451 0.3925675 0.4100602 0.4199805 0.4363345 0.4614987 0.4766634 0.5304644 0.5525675 0.5718543 0.5992245 0.8160110 0.8476841 0.8715253 0.8994104 0.9500364 0.9868223 1.1171668 1.1461146 1.1703664 1.1775784 1.1938956 1.2021042 1.2057858 1.2222278 1.2524838 1.2840826 1.3161795 1.3409978 1.3617196 1.3892547 1.4227121 1.4787329 1.4973098 1.5966200 1.7037000 1.7540422 1.7946801 1.8047518 1.8290793 1.8855836 1.9054159 1.9395084 1.9733766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 792.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.26000 4628 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854856 -3.3849527 -3.3801503 -3.3796253 -3.3762312 -3.3761166 -2.0034140 -2.0033654 -2.0031888 -2.0031834 -2.0029679 -2.0029407 -2.0023857 -2.0023528 -2.0021636 -2.0021011 -1.4524559 -0.4105188 -0.3987831 -0.3660457 -0.2153473 -0.2003302 0.1981690 0.2002438 0.3234159 0.3367808 0.3512090 0.3844227 0.3929177 0.4071621 0.4177804 0.4335887 0.4630069 0.4771637 0.5227842 0.5401207 0.5685814 0.5921494 0.8155456 0.8520150 0.8740510 0.9127796 0.9637168 0.9950230 1.1095911 1.1529256 1.1753521 1.1770097 1.1949856 1.1999416 1.2079311 1.2181210 1.2490126 1.2727183 1.3170184 1.3541733 1.3697777 1.3999571 1.4439210 1.4886412 1.5254570 1.5949970 1.6955117 1.7531780 1.7769488 1.8109378 1.8255550 1.8796992 1.8852041 1.9354930 1.9724087 1.9981836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.38000 0.26000 4629 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855079 -3.3851602 -3.3799496 -3.3796078 -3.3762101 -3.3761357 -2.0034262 -2.0033713 -2.0031832 -2.0031805 -2.0029420 -2.0029304 -2.0023890 -2.0023521 -2.0021616 -2.0020924 -1.4521205 -0.4101527 -0.4006970 -0.3651035 -0.2139182 -0.1997149 0.1945342 0.1986916 0.3227587 0.3351343 0.3526638 0.3907868 0.3935379 0.4050647 0.4159936 0.4321831 0.4652416 0.4775561 0.5150220 0.5265855 0.5671293 0.5854232 0.8144553 0.8595444 0.8745365 0.9296532 0.9751631 1.0026449 1.0997211 1.1604415 1.1712242 1.1795656 1.1929465 1.2005272 1.2092760 1.2156106 1.2460740 1.2582819 1.3195841 1.3664839 1.3751344 1.4167737 1.4667800 1.4965035 1.5555341 1.5967077 1.6858292 1.7351117 1.7689931 1.8035392 1.8364632 1.8610033 1.8796316 1.9332737 1.9589190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.26000 4630 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855261 -3.3853307 -3.3797851 -3.3795934 -3.3761928 -3.3761511 -2.0034154 -2.0033741 -2.0031826 -2.0031749 -2.0029213 -2.0029160 -2.0023811 -2.0023720 -2.0021585 -2.0020852 -1.4518462 -0.4096204 -0.4023929 -0.3643872 -0.2131148 -0.1988906 0.1903196 0.1991710 0.3217810 0.3334635 0.3538229 0.3929314 0.3963919 0.4045009 0.4146093 0.4328594 0.4681253 0.4777527 0.5065740 0.5140670 0.5663231 0.5795854 0.8131445 0.8698032 0.8743164 0.9456049 0.9820769 1.0122255 1.0916388 1.1578122 1.1708661 1.1793409 1.1917278 1.2006521 1.2096814 1.2157540 1.2433800 1.2446523 1.3223356 1.3690046 1.3900252 1.4333525 1.4897382 1.5035682 1.5857373 1.6003979 1.6757719 1.7082522 1.7666610 1.7942439 1.8363089 1.8429786 1.8849769 1.9323863 1.9503983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.42000 0.26000 4631 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855402 -3.3854607 -3.3796602 -3.3795822 -3.3761801 -3.3761628 -2.0034081 -2.0033840 -2.0031836 -2.0031755 -2.0029111 -2.0028990 -2.0024042 -2.0023740 -2.0021779 -2.0020732 -1.4516369 -0.4089573 -0.4038802 -0.3638744 -0.2127501 -0.1980433 0.1871075 0.1998693 0.3209452 0.3317885 0.3546808 0.3933632 0.3975186 0.4058049 0.4137537 0.4365035 0.4714814 0.4775028 0.4962038 0.5047722 0.5658274 0.5750094 0.8119473 0.8734229 0.8826222 0.9522849 0.9904997 1.0238323 1.0849076 1.1464507 1.1749423 1.1774256 1.1909730 1.1993757 1.2109230 1.2164296 1.2318187 1.2428921 1.3246498 1.3688313 1.4076206 1.4454296 1.5099863 1.5126607 1.6012468 1.6180630 1.6642314 1.6836012 1.7617300 1.7887974 1.8237095 1.8239966 1.9004699 1.9335233 1.9515855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.26000 4632 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855497 -3.3855486 -3.3795753 -3.3795747 -3.3761712 -3.3761707 -2.0033987 -2.0033943 -2.0031764 -2.0031757 -2.0029005 -2.0028872 -2.0024144 -2.0023677 -2.0021804 -2.0020641 -1.4514957 -0.4081846 -0.4051774 -0.3635451 -0.2126277 -0.1973632 0.1849538 0.2005046 0.3204459 0.3303425 0.3552438 0.3936499 0.3972358 0.4067985 0.4134320 0.4431013 0.4739157 0.4764984 0.4866289 0.4982413 0.5655350 0.5718959 0.8110662 0.8729938 0.8960500 0.9464537 1.0053310 1.0343228 1.0772436 1.1365486 1.1713405 1.1825152 1.1902615 1.1963694 1.2123451 1.2169954 1.2240373 1.2421330 1.3262767 1.3685446 1.4242763 1.4502500 1.5204892 1.5287125 1.6058706 1.6433039 1.6473462 1.6684046 1.7574006 1.7874622 1.8011300 1.8122119 1.9141508 1.9394607 1.9608659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 903.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.46000 0.26000 4633 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855933 -3.3855542 -3.3795715 -3.3795310 -3.3761742 -3.3761667 -2.0033955 -2.0033794 -2.0031757 -2.0031671 -2.0028970 -2.0028762 -2.0024148 -2.0023581 -2.0021786 -2.0020511 -1.4514246 -0.4073084 -0.4063077 -0.3633843 -0.2126030 -0.1969888 0.1838743 0.2008767 0.3202537 0.3294766 0.3555217 0.3938099 0.3969359 0.4070334 0.4133645 0.4504776 0.4687685 0.4785428 0.4828046 0.4940355 0.5654054 0.5703244 0.8106048 0.8727350 0.9077361 0.9370135 1.0183964 1.0403484 1.0697558 1.1308656 1.1698697 1.1865174 1.1891113 1.1929775 1.2133235 1.2170432 1.2208046 1.2418307 1.3271261 1.3683815 1.4379608 1.4476403 1.5276252 1.5387164 1.6134583 1.6282210 1.6597819 1.6624487 1.7585400 1.7814984 1.7883555 1.8049992 1.9192618 1.9488026 1.9733292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.430 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.26000 4634 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849534 -3.3849501 -3.3800396 -3.3800353 -3.3767246 -3.3756643 -2.0032472 -2.0031929 -2.0031916 -2.0031594 -2.0031547 -2.0030753 -2.0022638 -2.0022443 -2.0021833 -2.0021415 -1.4606251 -0.4045697 -0.3625300 -0.3574889 -0.3030199 -0.1824827 0.2049037 0.2946239 0.3089269 0.3100371 0.3530923 0.3752608 0.3784485 0.4561995 0.4578654 0.4955878 0.5141513 0.5143855 0.5466411 0.6229863 0.6770660 0.7192012 0.7195664 0.8114746 0.8581542 0.8903692 0.9261948 0.9562071 0.9761517 0.9837880 1.0906014 1.1216699 1.1264287 1.1596432 1.1678160 1.1889745 1.1959565 1.2168442 1.2511453 1.2551461 1.3037147 1.4000006 1.4113675 1.4579006 1.5617986 1.5863762 1.5935124 1.6032180 1.6162741 1.6721264 1.8139861 1.9104400 1.9413091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.26000 4635 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849957 -3.3849470 -3.3800415 -3.3799932 -3.3767291 -3.3756605 -2.0032333 -2.0032184 -2.0031922 -2.0031582 -2.0031571 -2.0030918 -2.0022614 -2.0022492 -2.0021915 -2.0021339 -1.4607001 -0.4049789 -0.3601239 -0.3579782 -0.3047965 -0.1821528 0.2036886 0.2947741 0.3091123 0.3103077 0.3524435 0.3766940 0.3793188 0.4563624 0.4573747 0.4961557 0.5154332 0.5174506 0.5441161 0.6237823 0.6777408 0.7183441 0.7228286 0.8064930 0.8610237 0.8863355 0.9263177 0.9595047 0.9676514 0.9839229 1.0947943 1.1172514 1.1280563 1.1608637 1.1775323 1.1864895 1.1951183 1.2153366 1.2498241 1.2517314 1.3025909 1.4037417 1.4241836 1.4499403 1.5613039 1.5756915 1.5926711 1.5978782 1.6093581 1.6692457 1.8183071 1.9188124 1.9451085 1.9934726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.28000 0.20000 0.28000 4636 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851933 -3.3826025 -3.3824282 -3.3798584 -3.3764606 -3.3759053 -2.0032940 -2.0032916 -2.0031935 -2.0031693 -2.0031059 -2.0030279 -2.0023200 -2.0022949 -2.0021653 -2.0021174 -1.4562846 -0.4054161 -0.3811850 -0.3768025 -0.2444353 -0.1974146 0.2234264 0.2673786 0.2926587 0.3264056 0.3319844 0.3672467 0.3817021 0.4375684 0.4473724 0.4666284 0.4678475 0.4747155 0.5657396 0.5798067 0.6282589 0.6492475 0.7920432 0.8328076 0.8686790 0.9061029 0.9342416 0.9455912 1.0259616 1.0768678 1.1053363 1.1359406 1.1569460 1.1739417 1.2058903 1.2186813 1.2442815 1.2663724 1.2842146 1.2922320 1.3285685 1.3639282 1.4000120 1.4269286 1.4644134 1.6514482 1.6913216 1.7399421 1.7735465 1.8092384 1.8447327 1.8762535 1.8998487 1.9364794 1.9749205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.22000 0.28000 4637 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852320 -3.3829550 -3.3820846 -3.3798286 -3.3764252 -3.3759378 -2.0033118 -2.0033006 -2.0031997 -2.0031714 -2.0030859 -2.0030174 -2.0023270 -2.0023012 -2.0021637 -2.0021140 -1.4557089 -0.4075847 -0.3800937 -0.3782055 -0.2391303 -0.1985347 0.2181340 0.2567352 0.2988847 0.3301191 0.3358740 0.3647326 0.3846132 0.4327004 0.4423799 0.4621296 0.4653044 0.4742841 0.5640347 0.5746767 0.6246574 0.6392979 0.7950440 0.8412909 0.8605225 0.9153489 0.9195310 0.9411405 1.0398638 1.0879536 1.1271398 1.1501733 1.1621555 1.1853536 1.2072394 1.2202752 1.2455017 1.2725369 1.2879320 1.3020685 1.3342916 1.3729408 1.3862748 1.4286002 1.4535200 1.6592073 1.6843597 1.7329473 1.7762147 1.8107246 1.8501941 1.8955687 1.9230119 1.9470140 1.9709755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.24000 0.28000 4638 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852695 -3.3833048 -3.3817433 -3.3797993 -3.3763902 -3.3759699 -2.0033168 -2.0033042 -2.0031979 -2.0031712 -2.0030502 -2.0029911 -2.0023295 -2.0022945 -2.0021511 -2.0021028 -1.4551397 -0.4093222 -0.3828948 -0.3758316 -0.2341553 -0.1994733 0.2131004 0.2462637 0.3052905 0.3335322 0.3399535 0.3625064 0.3872319 0.4278249 0.4373909 0.4573442 0.4632016 0.4743385 0.5606525 0.5703280 0.6210159 0.6280424 0.7990623 0.8494302 0.8549065 0.9036857 0.9225602 0.9442088 1.0554440 1.1000135 1.1465928 1.1606824 1.1675665 1.1983903 1.2074713 1.2187123 1.2474526 1.2743993 1.2954929 1.3113251 1.3361541 1.3796533 1.3835219 1.4304431 1.4478164 1.6576626 1.6785545 1.7359142 1.7755723 1.8143154 1.8509605 1.9103884 1.9387480 1.9548915 1.9722238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.28000 4639 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836472 -3.3814106 -3.3797713 -3.3763558 -3.3760010 -2.0033357 -2.0033192 -2.0031861 -2.0031697 -2.0030370 -2.0029898 -2.0023367 -2.0023056 -2.0021518 -2.0021000 -1.4545860 -0.4106281 -0.3857791 -0.3735097 -0.2295485 -0.2002370 0.2086589 0.2363248 0.3112131 0.3364486 0.3435378 0.3614650 0.3894202 0.4231298 0.4326393 0.4524961 0.4616423 0.4746563 0.5551156 0.5673267 0.6130513 0.6195904 0.8047188 0.8467036 0.8596651 0.8938668 0.9252683 0.9532241 1.0716266 1.1126240 1.1614802 1.1678959 1.1739985 1.1977380 1.2111035 1.2205669 1.2533356 1.2728144 1.3028687 1.3176637 1.3366997 1.3792089 1.3935462 1.4350242 1.4493254 1.6420787 1.6842492 1.7432237 1.7734566 1.8172854 1.8531686 1.9051662 1.9450693 1.9560499 1.9795725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 911.827 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.28000 0.28000 4640 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853420 -3.3839762 -3.3810918 -3.3797438 -3.3763237 -3.3760311 -2.0033537 -2.0033404 -2.0031907 -2.0031729 -2.0030157 -2.0029730 -2.0023428 -2.0023060 -2.0021623 -2.0020912 -1.4540563 -0.4115165 -0.3885804 -0.3714124 -0.2253485 -0.2008347 0.2050099 0.2270782 0.3162626 0.3385054 0.3457036 0.3629487 0.3910747 0.4187620 0.4283282 0.4477864 0.4607210 0.4751173 0.5482600 0.5647539 0.6001912 0.6148061 0.8108241 0.8440342 0.8617793 0.8921567 0.9284322 0.9645747 1.0873233 1.1251482 1.1700567 1.1724135 1.1807901 1.1902556 1.2113627 1.2253455 1.2619866 1.2720874 1.3092235 1.3198306 1.3380673 1.3827554 1.4020241 1.4459560 1.4573692 1.6255071 1.6915914 1.7494435 1.7735552 1.8179993 1.8545004 1.8893115 1.9460856 1.9511952 1.9724086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.004 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.28000 4641 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853752 -3.3842860 -3.3807914 -3.3797180 -3.3762930 -3.3760595 -2.0033606 -2.0033543 -2.0031898 -2.0031751 -2.0029908 -2.0029555 -2.0023437 -2.0023082 -2.0021536 -2.0020824 -1.4535588 -0.4120142 -0.3912589 -0.3695746 -0.2216061 -0.2012629 0.2022503 0.2186283 0.3201361 0.3390955 0.3469061 0.3671967 0.3921581 0.4148159 0.4246068 0.4434112 0.4604990 0.4756427 0.5408493 0.5612592 0.5877246 0.6094182 0.8152415 0.8442082 0.8622367 0.8957123 0.9347487 0.9762048 1.1014615 1.1358828 1.1685038 1.1761007 1.1807675 1.1947240 1.2094449 1.2258710 1.2621412 1.2804556 1.3141735 1.3204282 1.3407438 1.3909996 1.4091043 1.4629979 1.4700641 1.6120931 1.6971827 1.7503139 1.7805573 1.8138867 1.8462117 1.8810675 1.9357818 1.9463140 1.9659485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.32000 0.28000 4642 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854062 -3.3845724 -3.3805149 -3.3796942 -3.3762645 -3.3760856 -2.0033666 -2.0033616 -2.0031880 -2.0031749 -2.0029813 -2.0029518 -2.0023557 -2.0023120 -2.0021573 -2.0020834 -1.4531010 -0.4121575 -0.3937883 -0.3680086 -0.2183988 -0.2014876 0.2003835 0.2110589 0.3225789 0.3382944 0.3482799 0.3730906 0.3927416 0.4113367 0.4215341 0.4395623 0.4610140 0.4761736 0.5332205 0.5549232 0.5781943 0.6030716 0.8172291 0.8454657 0.8665499 0.9009149 0.9445645 0.9870433 1.1113302 1.1407497 1.1652879 1.1781815 1.1839818 1.2006098 1.2058361 1.2236231 1.2585581 1.2861151 1.3102197 1.3292569 1.3490588 1.3989449 1.4198770 1.4787786 1.4899881 1.6032867 1.6990406 1.7489249 1.7900809 1.8011852 1.8356945 1.8792336 1.9162171 1.9415941 1.9709300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 650.911 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.34000 0.28000 4643 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854342 -3.3848314 -3.3802668 -3.3796724 -3.3762392 -3.3761095 -2.0034102 -2.0033586 -2.0031897 -2.0031806 -2.0029729 -2.0029479 -2.0023821 -2.0023511 -2.0021665 -2.0021019 -1.4526896 -0.4119891 -0.3961500 -0.3667116 -0.2158343 -0.2014359 0.1992926 0.2044763 0.3235056 0.3370411 0.3497859 0.3796761 0.3930075 0.4083807 0.4190587 0.4364623 0.4622619 0.4766574 0.5255103 0.5447654 0.5729032 0.5960976 0.8176425 0.8478835 0.8727590 0.9090065 0.9564803 0.9961745 1.1113494 1.1436848 1.1696833 1.1764947 1.1879415 1.1996681 1.2068543 1.2202224 1.2541504 1.2800890 1.3096806 1.3419190 1.3606675 1.4043398 1.4370100 1.4894328 1.5168272 1.5994615 1.6960240 1.7472919 1.7753224 1.8049533 1.8304822 1.8764385 1.8952790 1.9374706 1.9816110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.28000 4644 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854581 -3.3850564 -3.3800489 -3.3796533 -3.3762164 -3.3761302 -2.0034233 -2.0033627 -2.0031834 -2.0031774 -2.0029466 -2.0029309 -2.0023860 -2.0023500 -2.0021623 -2.0020935 -1.4523309 -0.4115541 -0.3983329 -0.3656699 -0.2140116 -0.2010311 0.1978843 0.1998855 0.3232148 0.3358143 0.3511670 0.3861914 0.3932043 0.4061125 0.4170667 0.4344468 0.4642173 0.4770333 0.5177305 0.5326695 0.5702975 0.5890854 0.8170822 0.8531302 0.8768165 0.9214851 0.9685661 1.0029729 1.1042806 1.1512610 1.1703146 1.1751283 1.1916071 1.1969380 1.2091985 1.2170257 1.2499807 1.2671573 1.3131978 1.3567752 1.3710774 1.4116618 1.4573772 1.4970928 1.5463859 1.5998847 1.6893716 1.7365479 1.7619156 1.8069442 1.8321738 1.8692214 1.8808685 1.9345253 1.9757739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.28000 4645 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854788 -3.3852460 -3.3798663 -3.3796374 -3.3761972 -3.3761477 -2.0034183 -2.0033719 -2.0031824 -2.0031724 -2.0029281 -2.0029235 -2.0023854 -2.0023602 -2.0021610 -2.0020872 -1.4520301 -0.4108978 -0.4003342 -0.3648630 -0.2129283 -0.2002916 0.1937122 0.1995710 0.3223297 0.3345417 0.3523202 0.3913219 0.3937379 0.4049161 0.4154638 0.4340094 0.4667986 0.4772135 0.5096497 0.5206722 0.5688588 0.5826427 0.8159783 0.8614918 0.8785136 0.9359612 0.9786089 1.0083761 1.0977001 1.1563950 1.1640862 1.1775706 1.1939235 1.1952686 1.2094723 1.2154823 1.2466716 1.2530134 1.3170156 1.3722883 1.3779873 1.4227749 1.4783845 1.5027517 1.5768666 1.6027871 1.6804981 1.7142394 1.7598005 1.8004584 1.8357250 1.8519285 1.8826398 1.9326020 1.9592984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.28000 4646 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854948 -3.3853968 -3.3797204 -3.3796246 -3.3761818 -3.3761609 -2.0033888 -2.0033754 -2.0031792 -2.0031716 -2.0029151 -2.0029070 -2.0023862 -2.0023699 -2.0021573 -2.0020753 -1.4517915 -0.4100606 -0.4021575 -0.3642673 -0.2124234 -0.1993828 0.1900933 0.2000177 0.3214169 0.3331435 0.3532206 0.3929355 0.3953839 0.4053286 0.4142881 0.4358562 0.4698454 0.4770111 0.5007886 0.5103858 0.5679920 0.5772685 0.8147682 0.8720881 0.8793608 0.9462969 0.9866874 1.0153689 1.0928731 1.1477568 1.1701184 1.1764896 1.1929573 1.1953703 1.2093311 1.2160039 1.2398807 1.2446475 1.3202382 1.3773331 1.3929591 1.4346671 1.4972525 1.5085868 1.6015447 1.6117994 1.6692425 1.6929382 1.7583708 1.7941474 1.8293960 1.8348387 1.8928375 1.9316919 1.9510153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.28000 4647 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855068 -3.3855059 -3.3796158 -3.3796153 -3.3761715 -3.3761711 -2.0034069 -2.0033851 -2.0031772 -2.0031753 -2.0029106 -2.0028989 -2.0024041 -2.0023740 -2.0021782 -2.0020723 -1.4516186 -0.4090752 -0.4038121 -0.3638609 -0.2122619 -0.1985394 0.1874717 0.2005684 0.3207772 0.3317594 0.3538628 0.3932966 0.3959486 0.4064941 0.4136313 0.4404251 0.4725493 0.4762187 0.4918870 0.5025993 0.5674632 0.5732780 0.8137495 0.8778636 0.8862801 0.9456189 0.9983149 1.0239215 1.0868649 1.1393079 1.1733908 1.1766200 1.1907289 1.1947139 1.2098930 1.2163643 1.2293462 1.2432943 1.3225805 1.3779953 1.4104866 1.4428513 1.5089879 1.5183971 1.6076386 1.6366733 1.6550766 1.6776719 1.7571973 1.7912128 1.8145030 1.8179209 1.9056449 1.9328231 1.9535831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.28000 4648 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855725 -3.3855140 -3.3796090 -3.3795506 -3.3761769 -3.3761649 -2.0033940 -2.0033808 -2.0031794 -2.0031736 -2.0029007 -2.0028857 -2.0023957 -2.0023535 -2.0021755 -2.0020606 -1.4515138 -0.4079673 -0.4053060 -0.3636249 -0.2122446 -0.1979564 0.1858913 0.2009939 0.3204654 0.3306998 0.3542471 0.3934874 0.3958530 0.4071064 0.4134062 0.4468856 0.4701155 0.4775482 0.4862332 0.4970947 0.5671899 0.5708319 0.8130886 0.8780953 0.8988036 0.9370142 1.0119474 1.0309279 1.0785791 1.1344671 1.1717522 1.1817758 1.1883929 1.1931343 1.2106938 1.2164538 1.2231360 1.2427238 1.3240262 1.3781067 1.4262459 1.4443056 1.5156401 1.5277265 1.6130354 1.6379678 1.6587401 1.6694700 1.7602084 1.7907500 1.7946596 1.8060934 1.9140867 1.9367657 1.9650848 1.9995805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.28000 4649 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855162 -3.3796072 -3.3795289 -3.3761786 -3.3761626 -2.0033812 -2.0033794 -2.0031802 -2.0031715 -2.0029125 -2.0028779 -2.0024021 -2.0023509 -2.0021806 -2.0020530 -1.4514787 -0.4069558 -0.4064439 -0.3635476 -0.2122518 -0.1977496 0.1853632 0.2011517 0.3203847 0.3302967 0.3543738 0.3935521 0.3957680 0.4072344 0.4133661 0.4511161 0.4663933 0.4788970 0.4848088 0.4948029 0.5671116 0.5700009 0.8128616 0.8780831 0.9061097 0.9306322 1.0186637 1.0336169 1.0737515 1.1329148 1.1718642 1.1834025 1.1873557 1.1918393 1.2109491 1.2166024 1.2212401 1.2424905 1.3244986 1.3780766 1.4369510 1.4395308 1.5185047 1.5308830 1.6177592 1.6298884 1.6617096 1.6710921 1.7672117 1.7782084 1.7950936 1.7997664 1.9162941 1.9394195 1.9752107 1.9945196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1018.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.272 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.92000 0.28000 4650 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849200 -3.3849152 -3.3800750 -3.3800695 -3.3767163 -3.3756712 -2.0032440 -2.0031916 -2.0031816 -2.0031498 -2.0031466 -2.0030700 -2.0022765 -2.0022457 -2.0021847 -2.0021480 -1.4604948 -0.4043629 -0.3657309 -0.3573007 -0.2991182 -0.1837834 0.2077887 0.2935237 0.3083722 0.3098688 0.3541853 0.3722277 0.3778459 0.4558319 0.4590215 0.4946094 0.5111461 0.5112588 0.5503346 0.6218308 0.6721852 0.7165624 0.7182502 0.8185428 0.8550245 0.8974096 0.9308538 0.9524742 0.9841712 0.9868476 1.0838462 1.1189679 1.1259368 1.1581172 1.1601097 1.1885305 1.1956041 1.2221022 1.2547589 1.2602246 1.3070848 1.3909774 1.4041314 1.4619748 1.5622210 1.6007997 1.6026401 1.6076065 1.6304525 1.6802890 1.8023402 1.8960476 1.9295971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.021 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.28000 4651 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3849110 -3.3800785 -3.3800070 -3.3767236 -3.3756655 -2.0032523 -2.0032202 -2.0031944 -2.0031595 -2.0031559 -2.0030950 -2.0022764 -2.0022584 -2.0021938 -2.0021532 -1.4606055 -0.4049749 -0.3625839 -0.3578572 -0.3015035 -0.1833096 0.2060240 0.2939509 0.3084867 0.3101777 0.3532251 0.3744896 0.3790035 0.4560855 0.4583259 0.4954514 0.5128358 0.5153391 0.5469970 0.6236770 0.6721412 0.7159000 0.7217944 0.8123514 0.8593131 0.8918126 0.9296196 0.9561080 0.9724641 0.9892777 1.0884927 1.1137622 1.1286746 1.1579058 1.1704759 1.1872715 1.1951723 1.2191983 1.2529100 1.2561744 1.3057682 1.3944798 1.4199099 1.4538054 1.5614663 1.5837820 1.6006356 1.6043138 1.6204268 1.6755270 1.8088070 1.9024994 1.9347812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.28000 4652 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850059 -3.3849085 -3.3800802 -3.3799848 -3.3767258 -3.3756634 -2.0032488 -2.0032265 -2.0031860 -2.0031581 -2.0031578 -2.0031055 -2.0022827 -2.0022611 -2.0021946 -2.0021341 -1.4606426 -0.4051806 -0.3609553 -0.3585822 -0.3023364 -0.1831495 0.2054287 0.2940639 0.3084198 0.3104310 0.3528959 0.3749824 0.3796701 0.4562198 0.4580395 0.4957398 0.5133890 0.5170108 0.5455918 0.6243175 0.6720482 0.7154368 0.7234806 0.8099334 0.8612302 0.8897418 0.9293614 0.9597870 0.9654879 0.9903880 1.0910863 1.1100466 1.1303402 1.1578069 1.1792049 1.1832924 1.1940673 1.2184865 1.2529935 1.2541837 1.3053250 1.3947097 1.4307636 1.4477156 1.5614682 1.5769091 1.5976150 1.6045209 1.6180726 1.6741408 1.8111467 1.9047167 1.9375579 1.9967385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.20000 0.30000 4653 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851640 -3.3827738 -3.3822611 -3.3798915 -3.3764381 -3.3759263 -2.0033071 -2.0032935 -2.0031954 -2.0031702 -2.0030940 -2.0030143 -2.0023245 -2.0022954 -2.0021631 -2.0021132 -1.4559919 -0.4086017 -0.3798329 -0.3762000 -0.2410921 -0.1986482 0.2215928 0.2618383 0.2966748 0.3270978 0.3340712 0.3648722 0.3841272 0.4339955 0.4452923 0.4649761 0.4658481 0.4743619 0.5663108 0.5758024 0.6280061 0.6430389 0.7886042 0.8403536 0.8652485 0.9104967 0.9308874 0.9516456 1.0243485 1.0776682 1.1183260 1.1440165 1.1529630 1.1806044 1.2058344 1.2189830 1.2465686 1.2728703 1.2840458 1.2952949 1.3285033 1.3754128 1.3946752 1.4275716 1.4598115 1.6474328 1.6928541 1.7354354 1.7818951 1.8074532 1.8508948 1.8803982 1.9043793 1.9413850 1.9698426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 982.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.22000 0.30000 4654 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852019 -3.3831259 -3.3819176 -3.3798626 -3.3764029 -3.3759587 -2.0033221 -2.0033031 -2.0031989 -2.0031713 -2.0030709 -2.0029994 -2.0023293 -2.0023074 -2.0021617 -2.0021074 -1.4554288 -0.4105086 -0.3794481 -0.3769424 -0.2360600 -0.1996690 0.2164536 0.2516827 0.3027826 0.3304504 0.3381394 0.3625975 0.3869040 0.4291199 0.4403232 0.4605556 0.4635684 0.4741302 0.5630120 0.5717040 0.6241519 0.6325992 0.7924103 0.8480952 0.8583492 0.9131568 0.9236793 0.9493607 1.0383393 1.0901302 1.1365879 1.1555082 1.1621839 1.1911523 1.2063601 1.2175494 1.2457986 1.2769695 1.2903237 1.3038335 1.3319970 1.3853064 1.3868564 1.4311091 1.4515811 1.6535937 1.6831030 1.7315286 1.7846858 1.8084186 1.8553854 1.8953524 1.9223388 1.9462899 1.9683801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.30000 4655 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834727 -3.3815801 -3.3798336 -3.3763684 -3.3759903 -2.0033327 -2.0033289 -2.0031925 -2.0031732 -2.0030443 -2.0029932 -2.0023364 -2.0023072 -2.0021671 -2.0021022 -1.4548766 -0.4119653 -0.3822764 -0.3746312 -0.2313472 -0.2005349 0.2117676 0.2417772 0.3088012 0.3334728 0.3420280 0.3610194 0.3892868 0.4243668 0.4354685 0.4559295 0.4618175 0.4742799 0.5576755 0.5685990 0.6193838 0.6219062 0.7980182 0.8491055 0.8585859 0.9010108 0.9313568 0.9525732 1.0537583 1.1032916 1.1496134 1.1665391 1.1699206 1.1987842 1.2083293 1.2148987 1.2476833 1.2760894 1.2972353 1.3113713 1.3331080 1.3834659 1.3981587 1.4353390 1.4508094 1.6523584 1.6739587 1.7362739 1.7832858 1.8125354 1.8548974 1.8990760 1.9285514 1.9510754 1.9749219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.26000 0.30000 4656 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852751 -3.3838086 -3.3812535 -3.3798053 -3.3763352 -3.3760210 -2.0033460 -2.0033365 -2.0031888 -2.0031709 -2.0030255 -2.0029787 -2.0023397 -2.0023052 -2.0021606 -2.0020978 -1.4543439 -0.4129780 -0.3851502 -0.3724472 -0.2269833 -0.2012601 0.2077743 0.2324257 0.3141906 0.3358734 0.3449118 0.3612705 0.3911464 0.4199180 0.4309331 0.4513233 0.4606971 0.4746399 0.5509774 0.5658242 0.6075912 0.6171980 0.8051915 0.8449588 0.8614357 0.8961023 0.9345601 0.9623332 1.0697142 1.1166522 1.1578065 1.1741881 1.1771106 1.1920394 1.2107826 1.2211778 1.2535015 1.2738219 1.3024424 1.3154617 1.3344751 1.3847872 1.4094998 1.4436660 1.4577413 1.6380886 1.6772339 1.7431785 1.7805098 1.8164069 1.8510402 1.8882127 1.9342636 1.9484766 1.9773592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.30000 4657 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853096 -3.3841288 -3.3809433 -3.3797785 -3.3763034 -3.3760503 -2.0033571 -2.0033435 -2.0031888 -2.0031716 -2.0029950 -2.0029619 -2.0023408 -2.0023049 -2.0021547 -2.0020846 -1.4538390 -0.4135656 -0.3879532 -0.3705077 -0.2230050 -0.2018536 0.2046045 0.2237843 0.3186031 0.3371993 0.3464116 0.3642250 0.3923996 0.4159038 0.4268855 0.4469399 0.4602720 0.4751029 0.5436430 0.5623273 0.5954266 0.6124653 0.8122337 0.8430369 0.8603453 0.8990604 0.9373618 0.9745649 1.0852092 1.1292368 1.1623909 1.1737148 1.1787366 1.1928677 1.2092647 1.2252447 1.2626768 1.2730609 1.3079990 1.3158522 1.3351249 1.3911416 1.4182916 1.4586381 1.4696974 1.6227558 1.6837012 1.7476085 1.7803027 1.8142844 1.8425217 1.8791372 1.9378670 1.9412981 1.9694451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.30000 0.30000 4658 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844271 -3.3806541 -3.3797534 -3.3762736 -3.3760776 -2.0033630 -2.0033496 -2.0031856 -2.0031709 -2.0029838 -2.0029508 -2.0023442 -2.0023067 -2.0021533 -2.0020795 -1.4533695 -0.4137571 -0.3906520 -0.3688371 -0.2194728 -0.2022980 0.2022956 0.2159592 0.3217471 0.3372237 0.3474917 0.3692279 0.3930717 0.4123934 0.4234396 0.4429740 0.4605888 0.4755960 0.5360372 0.5568759 0.5852342 0.6067396 0.8168648 0.8437896 0.8608994 0.9048069 0.9427809 0.9865737 1.0988914 1.1377323 1.1595166 1.1738431 1.1792094 1.1990485 1.2063726 1.2246048 1.2633886 1.2809768 1.3089509 1.3174815 1.3389952 1.4020881 1.4249955 1.4776160 1.4853982 1.6110934 1.6892816 1.7469685 1.7847589 1.7990476 1.8380690 1.8742068 1.9229047 1.9446314 1.9680510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.30000 4659 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853713 -3.3847012 -3.3803913 -3.3797309 -3.3762472 -3.3761028 -2.0033987 -2.0033659 -2.0031937 -2.0031766 -2.0029779 -2.0029528 -2.0023642 -2.0023231 -2.0021599 -2.0020922 -1.4529424 -0.4135896 -0.3932252 -0.3674390 -0.2164917 -0.2025272 0.2007870 0.2090464 0.3233931 0.3365234 0.3487034 0.3752157 0.3933053 0.4094124 0.4206158 0.4396216 0.4616329 0.4760513 0.5283210 0.5485071 0.5783720 0.6001243 0.8187978 0.8452951 0.8667022 0.9109896 0.9514603 0.9968365 1.1074491 1.1380993 1.1611989 1.1764784 1.1785204 1.2006812 1.2058334 1.2221883 1.2593232 1.2853851 1.3027567 1.3288142 1.3480419 1.4125179 1.4340354 1.4908897 1.5094694 1.6044686 1.6919689 1.7433633 1.7728067 1.7962963 1.8354962 1.8714545 1.9044341 1.9426692 1.9788217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.30000 4660 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3849430 -3.3801581 -3.3797103 -3.3762231 -3.3761252 -2.0034199 -2.0033713 -2.0031932 -2.0031800 -2.0029524 -2.0029422 -2.0023844 -2.0023534 -2.0021654 -2.0020949 -1.4525641 -0.4131051 -0.3956590 -0.3663031 -0.2142109 -0.2024208 0.1997946 0.2032821 0.3236058 0.3357745 0.3498967 0.3814293 0.3933390 0.4070481 0.4183452 0.4371543 0.4633694 0.4764110 0.5205509 0.5379663 0.5744351 0.5930816 0.8191217 0.8484150 0.8743771 0.9187981 0.9622978 1.0039895 1.1066752 1.1416168 1.1663472 1.1701844 1.1838255 1.1989058 1.2084506 1.2191730 1.2544746 1.2758938 1.3057785 1.3430108 1.3597353 1.4185622 1.4491664 1.4991653 1.5382641 1.6028249 1.6905810 1.7352990 1.7547008 1.8026886 1.8319203 1.8716893 1.8860983 1.9391352 1.9926470 1.9982248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.46000 0.36000 0.30000 4661 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854192 -3.3851506 -3.3799575 -3.3796926 -3.3762019 -3.3761442 -2.0034237 -2.0033643 -2.0031837 -2.0031778 -2.0029303 -2.0029274 -2.0023832 -2.0023613 -2.0021618 -2.0020883 -1.4522401 -0.4123482 -0.3979462 -0.3654100 -0.2127484 -0.2018808 0.1972400 0.2006238 0.3229137 0.3350304 0.3509304 0.3870852 0.3933918 0.4055234 0.4165165 0.4359191 0.4657028 0.4765863 0.5126659 0.5269042 0.5721653 0.5862188 0.8184889 0.8545657 0.8800657 0.9291893 0.9734853 1.0074307 1.1023679 1.1494808 1.1604731 1.1713762 1.1885329 1.1973418 1.2100369 1.2164858 1.2500703 1.2622407 1.3109645 1.3592024 1.3714343 1.4231890 1.4673259 1.5043238 1.5686457 1.6044551 1.6848971 1.7168767 1.7504756 1.8025928 1.8312065 1.8629495 1.8807783 1.9359982 1.9746518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 979.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.38000 0.30000 4662 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853212 -3.3797924 -3.3796776 -3.3761842 -3.3761593 -2.0033894 -2.0033605 -2.0031789 -2.0031681 -2.0029275 -2.0029186 -2.0023743 -2.0023610 -2.0021603 -2.0020777 -1.4519752 -0.4113626 -0.4000858 -0.3647361 -0.2120378 -0.2009867 0.1934265 0.2005998 0.3219719 0.3341024 0.3517681 0.3910316 0.3936705 0.4052388 0.4150746 0.4364153 0.4684587 0.4764421 0.5045519 0.5166540 0.5707647 0.5801302 0.8174186 0.8636049 0.8832705 0.9394037 0.9832557 1.0095814 1.0992546 1.1474451 1.1618433 1.1729479 1.1910220 1.1960285 1.2094186 1.2158477 1.2469131 1.2488348 1.3153041 1.3766784 1.3802854 1.4291254 1.4847145 1.5079646 1.5971346 1.6089895 1.6749864 1.6989502 1.7510536 1.7979315 1.8302215 1.8458758 1.8878894 1.9330202 1.9580572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.30000 4663 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854519 -3.3854516 -3.3796676 -3.3796666 -3.3761719 -3.3761715 -2.0034070 -2.0033777 -2.0031834 -2.0031753 -2.0029166 -2.0029099 -2.0023942 -2.0023711 -2.0021774 -2.0020749 -1.4517731 -0.4101888 -0.4020794 -0.3642573 -0.2118205 -0.2000016 0.1904064 0.2009642 0.3212003 0.3330028 0.3524048 0.3925435 0.3942420 0.4061105 0.4140595 0.4391225 0.4710300 0.4758939 0.4965670 0.5081019 0.5698838 0.5752642 0.8163403 0.8742549 0.8855309 0.9430542 0.9925448 1.0144744 1.0950095 1.1406563 1.1688693 1.1728798 1.1899130 1.1945515 1.2086735 1.2158123 1.2368498 1.2448151 1.3184762 1.3841357 1.3957000 1.4357131 1.4974398 1.5123068 1.6064265 1.6300964 1.6622687 1.6864161 1.7532585 1.7939693 1.8215514 1.8298097 1.8978846 1.9296556 1.9519837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.30000 4664 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855396 -3.3854614 -3.3796591 -3.3795821 -3.3761794 -3.3761632 -2.0034016 -2.0033799 -2.0031795 -2.0031740 -2.0029105 -2.0028989 -2.0023957 -2.0023623 -2.0021758 -2.0020684 -1.4516367 -0.4088651 -0.4039257 -0.3639513 -0.2118239 -0.1991981 0.1883698 0.2013503 0.3207475 0.3319692 0.3528370 0.3929166 0.3945072 0.4070635 0.4135246 0.4439347 0.4703962 0.4766439 0.4904366 0.5015637 0.5693758 0.5718977 0.8155190 0.8815664 0.8915747 0.9373755 1.0041279 1.0207731 1.0873189 1.1375398 1.1712407 1.1762667 1.1872120 1.1935549 1.2089845 1.2158564 1.2279535 1.2436580 1.3206046 1.3862480 1.4130427 1.4395260 1.5036673 1.5181838 1.6086319 1.6453126 1.6578443 1.6791221 1.7586233 1.7925264 1.8062454 1.8148474 1.9074772 1.9274980 1.9571566 1.9994922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1565.234 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.44000 0.30000 4665 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854664 -3.3796553 -3.3795386 -3.3761830 -3.3761585 -2.0033810 -2.0033796 -2.0031752 -2.0031672 -2.0029151 -2.0028891 -2.0023999 -2.0023543 -2.0021810 -2.0020532 -1.4515680 -0.4074738 -0.4055710 -0.3638024 -0.2118677 -0.1987551 0.1873477 0.2015862 0.3205689 0.3313290 0.3530549 0.3930240 0.3945268 0.4074797 0.4133493 0.4490215 0.4664231 0.4784747 0.4877609 0.4975543 0.5692034 0.5701248 0.8150826 0.8830239 0.9017175 0.9281780 1.0139660 1.0245379 1.0800072 1.1364144 1.1734602 1.1781272 1.1858068 1.1919495 1.2090629 1.2159419 1.2234431 1.2431775 1.3216519 1.3869572 1.4275536 1.4370816 1.5066027 1.5215373 1.6100798 1.6414083 1.6632531 1.6807606 1.7691112 1.7861477 1.7948636 1.8048730 1.9130549 1.9268080 1.9696446 1.9884428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.30000 4666 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848786 -3.3848705 -3.3801211 -3.3801125 -3.3767061 -3.3756802 -2.0032442 -2.0031860 -2.0031766 -2.0031493 -2.0031485 -2.0030709 -2.0022707 -2.0022379 -2.0021851 -2.0021442 -1.4603309 -0.4039683 -0.3694159 -0.3570630 -0.2948045 -0.1852236 0.2111739 0.2918419 0.3081657 0.3097435 0.3555678 0.3683492 0.3770093 0.4553426 0.4603931 0.4933564 0.5073443 0.5080688 0.5544703 0.6192488 0.6687451 0.7135140 0.7174871 0.8252084 0.8513998 0.9052133 0.9371764 0.9483728 0.9892289 0.9923199 1.0783639 1.1157633 1.1243695 1.1547789 1.1586489 1.1874421 1.1942639 1.2272538 1.2584492 1.2649993 1.3103694 1.3826963 1.3960065 1.4653795 1.5630518 1.6122813 1.6133839 1.6166202 1.6465401 1.6889283 1.7901688 1.8840812 1.9176604 1.9868734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1047.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.92000 0.30000 4667 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849615 -3.3848651 -3.3801243 -3.3800296 -3.3767151 -3.3756723 -2.0032412 -2.0032078 -2.0031794 -2.0031498 -2.0031461 -2.0030885 -2.0022693 -2.0022541 -2.0021888 -2.0021425 -1.4604752 -0.4047771 -0.3657207 -0.3576695 -0.2976347 -0.1846188 0.2089156 0.2926984 0.3080635 0.3100524 0.3543078 0.3714375 0.3784035 0.4557309 0.4595167 0.4944842 0.5097318 0.5124125 0.5505490 0.6225827 0.6673876 0.7134356 0.7205313 0.8187979 0.8562585 0.8990691 0.9341616 0.9520057 0.9774435 0.9952830 1.0824466 1.1107104 1.1288536 1.1561092 1.1642998 1.1873251 1.1952077 1.2239641 1.2564304 1.2609680 1.3091187 1.3856763 1.4133949 1.4576121 1.5620346 1.5937019 1.6063019 1.6167053 1.6340580 1.6838483 1.7982205 1.8877714 1.9238040 1.9937795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 688.620 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.30000 4668 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850057 -3.3848607 -3.3801282 -3.3799865 -3.3767198 -3.3756684 -2.0032548 -2.0032256 -2.0031778 -2.0031567 -2.0031484 -2.0030961 -2.0022676 -2.0022556 -2.0021912 -2.0021377 -1.4605480 -0.4051870 -0.3629939 -0.3587647 -0.2991306 -0.1843110 0.2077637 0.2930424 0.3078608 0.3104741 0.3536493 0.3725306 0.3796064 0.4560179 0.4589590 0.4950509 0.5107663 0.5153856 0.5479408 0.6244686 0.6663374 0.7126657 0.7233445 0.8146459 0.8601703 0.8952594 0.9329096 0.9569094 0.9667577 0.9978979 1.0864202 1.1042885 1.1322398 1.1554963 1.1746786 1.1843544 1.1931319 1.2219702 1.2561660 1.2579856 1.3083560 1.3855804 1.4308289 1.4491378 1.5618992 1.5809705 1.5997170 1.6179042 1.6294060 1.6807963 1.8030436 1.8892668 1.9284739 1.9970235 1.9999606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.20000 0.32000 4669 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829442 -3.3820946 -3.3799352 -3.3764151 -3.3759484 -2.0033303 -2.0033041 -2.0032013 -2.0031699 -2.0030802 -2.0030030 -2.0023167 -2.0022947 -2.0021770 -2.0021120 -1.4557104 -0.4117193 -0.3784743 -0.3755005 -0.2378892 -0.1998891 0.2198804 0.2564883 0.3008252 0.3275124 0.3362968 0.3624997 0.3866529 0.4303838 0.4433214 0.4635182 0.4638670 0.4738793 0.5655811 0.5732986 0.6269752 0.6373719 0.7855032 0.8472685 0.8625619 0.9159632 0.9269351 0.9604920 1.0212611 1.0804117 1.1252858 1.1459559 1.1595296 1.1860664 1.2047768 1.2171126 1.2449430 1.2789342 1.2860156 1.2975175 1.3280399 1.3865969 1.3939026 1.4309593 1.4557818 1.6419436 1.6948394 1.7281891 1.7937180 1.8037922 1.8571855 1.8795688 1.9085878 1.9394579 1.9670025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.22000 0.32000 4670 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851612 -3.3832935 -3.3817534 -3.3799057 -3.3763796 -3.3759804 -2.0033264 -2.0033120 -2.0031970 -2.0031707 -2.0030457 -2.0029938 -2.0023139 -2.0023014 -2.0021661 -2.0020999 -1.4551643 -0.4133314 -0.3787237 -0.3757005 -0.2331289 -0.2008329 0.2150375 0.2468901 0.3066292 0.3305595 0.3402950 0.3606765 0.3892254 0.4255775 0.4384576 0.4592009 0.4619341 0.4738208 0.5603464 0.5703489 0.6230394 0.6265562 0.7905050 0.8511573 0.8592037 0.9091833 0.9324521 0.9584385 1.0355555 1.0938490 1.1365116 1.1600675 1.1702032 1.1953411 1.2049231 1.2133214 1.2443527 1.2785963 1.2924492 1.3060903 1.3303412 1.3877251 1.4008259 1.4366268 1.4522471 1.6473733 1.6806936 1.7289719 1.7934329 1.8075597 1.8585265 1.8869159 1.9153940 1.9443815 1.9704814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.24000 0.32000 4671 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851979 -3.3836364 -3.3814206 -3.3798775 -3.3763461 -3.3760117 -2.0033430 -2.0033344 -2.0031934 -2.0031722 -2.0030324 -2.0029828 -2.0023403 -2.0023069 -2.0021633 -2.0020996 -1.4546333 -0.4144764 -0.3815816 -0.3734969 -0.2286657 -0.2016572 0.2107808 0.2375998 0.3121367 0.3331681 0.3436949 0.3600725 0.3912918 0.4210185 0.4337868 0.4547702 0.4606213 0.4740559 0.5537997 0.5674887 0.6147380 0.6192999 0.7975985 0.8472619 0.8620464 0.9005866 0.9413549 0.9619217 1.0511962 1.1075079 1.1445660 1.1720928 1.1766095 1.1941688 1.2100976 1.2132185 1.2455148 1.2770068 1.2961488 1.3120845 1.3320922 1.3871607 1.4140933 1.4437669 1.4574111 1.6469575 1.6684892 1.7352831 1.7886503 1.8137817 1.8503239 1.8839419 1.9195787 1.9464436 1.9781949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.26000 0.32000 4672 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839648 -3.3811015 -3.3798499 -3.3763134 -3.3760417 -2.0033497 -2.0033406 -2.0031888 -2.0031696 -2.0030182 -2.0029778 -2.0023420 -2.0023065 -2.0021606 -2.0020952 -1.4541255 -0.4151656 -0.3844708 -0.3714727 -0.2245217 -0.2023817 0.2072740 0.2288837 0.3169093 0.3349514 0.3457959 0.3617735 0.3927474 0.4168890 0.4294894 0.4504574 0.4600161 0.4744451 0.5465614 0.5639808 0.6029462 0.6151290 0.8060006 0.8433847 0.8612749 0.9009287 0.9441414 0.9726623 1.0673803 1.1208552 1.1509816 1.1734939 1.1797676 1.1916508 1.2086518 1.2227856 1.2513608 1.2749402 1.3000193 1.3147562 1.3324560 1.3903777 1.4265795 1.4558506 1.4689473 1.6341207 1.6704546 1.7416470 1.7838693 1.8144058 1.8380650 1.8768654 1.9291211 1.9397883 1.9762139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.32000 4673 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3842749 -3.3808011 -3.3798239 -3.3762826 -3.3760701 -2.0033598 -2.0033472 -2.0031882 -2.0031704 -2.0029891 -2.0029612 -2.0023419 -2.0023052 -2.0021544 -2.0020818 -1.4536487 -0.4154215 -0.3873068 -0.3697081 -0.2207355 -0.2030104 0.2045830 0.2208926 0.3206332 0.3355846 0.3469444 0.3657884 0.3935510 0.4132930 0.4257041 0.4464510 0.4601623 0.4748924 0.5389896 0.5590011 0.5924951 0.6100829 0.8136853 0.8421816 0.8586930 0.9072367 0.9459526 0.9854028 1.0830533 1.1324699 1.1533608 1.1668494 1.1796502 1.1973804 1.2067260 1.2248290 1.2612732 1.2748976 1.3059704 1.3124603 1.3325491 1.3993875 1.4351301 1.4743392 1.4834991 1.6201773 1.6770566 1.7443266 1.7821105 1.7971717 1.8371616 1.8702747 1.9266580 1.9417273 1.9713279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 832.973 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.42000 0.30000 0.32000 4674 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852970 -3.3845608 -3.3805245 -3.3797990 -3.3762539 -3.3760964 -2.0033747 -2.0033503 -2.0031881 -2.0031681 -2.0029792 -2.0029502 -2.0023417 -2.0023055 -2.0021572 -2.0020826 -1.4532102 -0.4152757 -0.3900614 -0.3682165 -0.2173849 -0.2035049 0.2026864 0.2137384 0.3230161 0.3353415 0.3479694 0.3711051 0.3938096 0.4102742 0.4225117 0.4429450 0.4610543 0.4753291 0.5312849 0.5518233 0.5845875 0.6040500 0.8183806 0.8434551 0.8600054 0.9147566 0.9500829 0.9968277 1.0966308 1.1368810 1.1511633 1.1697708 1.1762914 1.2014708 1.2056277 1.2235506 1.2626935 1.2826219 1.3028483 1.3158322 1.3377477 1.4122118 1.4407553 1.4918822 1.5034944 1.6104300 1.6835722 1.7416200 1.7701928 1.7881497 1.8376461 1.8667568 1.9116059 1.9484023 1.9746924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.32000 4675 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853247 -3.3848198 -3.3802762 -3.3797775 -3.3762291 -3.3761204 -2.0034162 -2.0033635 -2.0031934 -2.0031781 -2.0029631 -2.0029441 -2.0023690 -2.0023270 -2.0021644 -2.0020891 -1.4528163 -0.4147666 -0.3927174 -0.3669927 -0.2146183 -0.2037509 0.2014394 0.2075569 0.3238740 0.3349646 0.3489749 0.3768871 0.3937312 0.4078552 0.4199022 0.4401416 0.4626301 0.4756726 0.5235435 0.5426497 0.5794171 0.5972604 0.8202394 0.8453637 0.8671375 0.9216678 0.9576154 1.0049036 1.1045878 1.1347655 1.1559309 1.1688761 1.1763028 1.2009608 1.2077087 1.2212132 1.2586729 1.2842857 1.2977936 1.3286602 1.3470057 1.4245863 1.4470432 1.5016912 1.5310353 1.6059895 1.6878373 1.7341610 1.7482523 1.7943112 1.8326559 1.8696524 1.8946145 1.9465665 1.9886853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.32000 4676 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853488 -3.3850449 -3.3800583 -3.3797582 -3.3762061 -3.3761410 -2.0034031 -2.0033664 -2.0031916 -2.0031733 -2.0029403 -2.0029318 -2.0023708 -2.0023487 -2.0021621 -2.0020790 -1.4524729 -0.4139371 -0.3952633 -0.3660193 -0.2126560 -0.2035532 0.2001448 0.2029657 0.3235047 0.3347473 0.3498293 0.3824769 0.3935705 0.4061558 0.4177965 0.4383256 0.4647826 0.4758528 0.5158044 0.5326252 0.5761958 0.5902435 0.8204748 0.8492899 0.8760631 0.9285560 0.9677587 1.0080483 1.1051665 1.1400618 1.1578083 1.1627331 1.1825808 1.2000136 1.2098942 1.2185079 1.2539576 1.2717150 1.3039931 1.3441813 1.3590267 1.4313831 1.4585240 1.5070291 1.5610650 1.6056815 1.6877390 1.7175034 1.7401508 1.7990334 1.8273339 1.8737342 1.8793504 1.9424714 1.9908550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.32000 4677 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853687 -3.3852342 -3.3798745 -3.3797422 -3.3761866 -3.3761578 -2.0033856 -2.0033580 -2.0031768 -2.0031655 -2.0029285 -2.0029225 -2.0023647 -2.0023533 -2.0021599 -2.0020768 -1.4521850 -0.4128327 -0.3976927 -0.3652727 -0.2116260 -0.2028017 0.1969148 0.2017146 0.3226011 0.3344338 0.3504989 0.3871090 0.3934932 0.4054217 0.4161032 0.4378318 0.4673081 0.4757680 0.5081068 0.5228901 0.5741294 0.5836216 0.8198047 0.8562729 0.8833468 0.9357718 0.9786398 1.0070333 1.1040961 1.1449275 1.1537008 1.1654451 1.1871808 1.1985610 1.2105677 1.2165349 1.2497174 1.2581711 1.3097455 1.3615073 1.3715800 1.4337717 1.4731571 1.5094015 1.5904434 1.6077622 1.6808564 1.7018121 1.7410735 1.7987641 1.8259000 1.8584022 1.8846698 1.9375324 1.9711443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.32000 4678 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853850 -3.3853850 -3.3797298 -3.3797295 -3.3761724 -3.3761715 -2.0033879 -2.0033674 -2.0031782 -2.0031737 -2.0029184 -2.0029167 -2.0023763 -2.0023654 -2.0021768 -2.0020760 -1.4519567 -0.4114984 -0.4000020 -0.3647271 -0.2113209 -0.2017166 0.1936321 0.2017533 0.3217182 0.3338446 0.3510112 0.3900244 0.3935484 0.4058239 0.4147811 0.4390531 0.4696734 0.4754356 0.5007556 0.5142289 0.5727430 0.5779851 0.8188042 0.8657719 0.8883014 0.9404230 0.9882256 1.0068360 1.1014100 1.1407892 1.1602288 1.1680777 1.1884925 1.1965326 1.2091037 1.2156464 1.2454709 1.2467514 1.3139794 1.3799289 1.3821613 1.4352878 1.4857464 1.5103847 1.6033463 1.6237490 1.6694387 1.6926379 1.7460284 1.7957904 1.8234376 1.8422450 1.8924316 1.9304437 1.9577656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.32000 4679 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854946 -3.3853967 -3.3797203 -3.3796250 -3.3761817 -3.3761615 -2.0034096 -2.0033704 -2.0031801 -2.0031728 -2.0029151 -2.0029089 -2.0023944 -2.0023706 -2.0021771 -2.0020739 -1.4517912 -0.4099807 -0.4021832 -0.3643577 -0.2113630 -0.2006799 0.1912044 0.2020085 0.3211111 0.3330873 0.3513855 0.3912791 0.3936655 0.4068580 0.4138685 0.4421579 0.4698882 0.4759646 0.4947474 0.5070951 0.5717201 0.5738608 0.8178883 0.8761316 0.8923768 0.9378481 0.9968957 1.0110404 1.0946115 1.1397797 1.1648769 1.1722832 1.1866064 1.1946560 1.2082509 1.2153384 1.2348301 1.2447605 1.3168935 1.3892840 1.3984416 1.4366094 1.4925855 1.5118283 1.6027392 1.6457070 1.6614018 1.6881194 1.7542360 1.7930334 1.8141402 1.8281534 1.9003401 1.9226330 1.9550545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.32000 4680 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855608 -3.3854044 -3.3797145 -3.3795604 -3.3761875 -3.3761549 -2.0033990 -2.0033789 -2.0031778 -2.0031675 -2.0029108 -2.0029090 -2.0023960 -2.0023634 -2.0021789 -2.0020663 -1.4516910 -0.4083484 -0.4041996 -0.3641446 -0.2114793 -0.1999668 0.1897342 0.2022382 0.3208059 0.3324392 0.3516189 0.3916655 0.3937379 0.4076586 0.4133847 0.4464109 0.4668928 0.4777448 0.4913563 0.5019395 0.5704726 0.5719792 0.8172738 0.8834404 0.8989401 0.9288131 1.0061178 1.0151861 1.0867769 1.1399529 1.1684003 1.1766863 1.1843180 1.1926897 1.2079419 1.2151307 1.2275553 1.2438172 1.3185641 1.3930685 1.4152837 1.4353349 1.4944732 1.5132948 1.6014174 1.6504707 1.6639912 1.6905991 1.7659310 1.7913289 1.7992070 1.8167485 1.9073125 1.9172070 1.9612801 1.9884040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.32000 4681 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855834 -3.3854072 -3.3797127 -3.3795382 -3.3761891 -3.3761528 -2.0033967 -2.0033794 -2.0031766 -2.0031656 -2.0029199 -2.0029008 -2.0024016 -2.0023581 -2.0021815 -2.0020536 -1.4516575 -0.4071373 -0.4055364 -0.3640750 -0.2115318 -0.1997154 0.1892432 0.2023267 0.3207211 0.3321819 0.3516982 0.3917410 0.3937610 0.4079191 0.4132474 0.4489172 0.4646180 0.4786346 0.4904978 0.4998723 0.5697494 0.5716539 0.8170599 0.8854142 0.9054082 0.9215309 1.0115239 1.0156085 1.0832692 1.1397853 1.1712246 1.1771511 1.1842473 1.1913959 1.2076763 1.2148975 1.2250367 1.2435859 1.3191295 1.3941694 1.4279191 1.4286856 1.4948576 1.5136131 1.6009681 1.6494631 1.6655872 1.6943728 1.7805212 1.7823738 1.7910323 1.8123540 1.9120454 1.9134288 1.9726799 1.9752657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.32000 4682 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848295 -3.3848165 -3.3801775 -3.3801650 -3.3766948 -3.3756916 -2.0032536 -2.0031961 -2.0031906 -2.0031512 -2.0031463 -2.0030757 -2.0022744 -2.0022446 -2.0021848 -2.0021506 -1.4601357 -0.4033920 -0.3734422 -0.3567800 -0.2902153 -0.1867740 0.2149731 0.2895243 0.3084026 0.3096799 0.3572129 0.3637099 0.3759307 0.4547049 0.4619217 0.4918313 0.5032396 0.5046777 0.5589323 0.6151108 0.6669130 0.7101649 0.7175108 0.8297357 0.8492318 0.9122152 0.9441398 0.9453184 0.9901730 1.0004247 1.0748428 1.1128321 1.1208360 1.1527912 1.1606318 1.1854523 1.1920258 1.2324392 1.2616284 1.2690193 1.3131669 1.3756473 1.3874037 1.4680661 1.5639816 1.6166473 1.6249530 1.6318861 1.6636069 1.6968982 1.7793846 1.8748736 1.9063262 1.9720574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.32000 4683 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849295 -3.3848104 -3.3801804 -3.3800624 -3.3767055 -3.3756811 -2.0032404 -2.0031949 -2.0031827 -2.0031512 -2.0031469 -2.0030707 -2.0022670 -2.0022422 -2.0021842 -2.0021440 -1.4603113 -0.4043857 -0.3693527 -0.3574281 -0.2933634 -0.1860521 0.2122891 0.2908907 0.3079810 0.3099737 0.3556671 0.3675611 0.3775336 0.4552556 0.4609145 0.4932410 0.5062253 0.5089828 0.5545800 0.6199679 0.6641979 0.7108512 0.7194912 0.8248615 0.8527717 0.9071753 0.9398248 0.9476651 0.9818410 1.0012090 1.0775056 1.1081847 1.1281359 1.1540394 1.1613361 1.1859594 1.1947742 1.2287394 1.2597410 1.2654168 1.3123474 1.3775907 1.4056578 1.4606886 1.5626771 1.6042143 1.6123299 1.6305953 1.6491978 1.6926159 1.7873553 1.8754484 1.9129421 1.9800128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 931.940 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.92000 0.32000 4684 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849951 -3.3848033 -3.3801856 -3.3799970 -3.3767119 -3.3756750 -2.0032337 -2.0032100 -2.0031820 -2.0031459 -2.0031411 -2.0030856 -2.0022543 -2.0022532 -2.0021887 -2.0021302 -1.4604179 -0.4049944 -0.3659169 -0.3586709 -0.2953674 -0.1856080 0.2106348 0.2915825 0.3075775 0.3104825 0.3546918 0.3693404 0.3791421 0.4557260 0.4601208 0.4941032 0.5077264 0.5127660 0.5510135 0.6236298 0.6615130 0.7100166 0.7227545 0.8198458 0.8580081 0.9026624 0.9371458 0.9524620 0.9699332 1.0051656 1.0812236 1.1005764 1.1336423 1.1541791 1.1689896 1.1846119 1.1930912 1.2260265 1.2592410 1.2624053 1.3114431 1.3769611 1.4258840 1.4527220 1.5625204 1.5878257 1.6037757 1.6314609 1.6426405 1.6893311 1.7943179 1.8748248 1.9188248 1.9860509 1.9948130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.32000 4685 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850172 -3.3848005 -3.3801875 -3.3799754 -3.3767143 -3.3756731 -2.0032412 -2.0032199 -2.0031847 -2.0031529 -2.0031421 -2.0030810 -2.0022602 -2.0022407 -2.0021813 -2.0021321 -1.4604536 -0.4051994 -0.3642099 -0.3596231 -0.2960566 -0.1854584 0.2100763 0.2917939 0.3074307 0.3106960 0.3543578 0.3698205 0.3798082 0.4559316 0.4598011 0.4943948 0.5082200 0.5142762 0.5495684 0.6250507 0.6603596 0.7097076 0.7240584 0.8178604 0.8604050 0.9007798 0.9363601 0.9573107 0.9623535 1.0066748 1.0839263 1.0963473 1.1353819 1.1538392 1.1771481 1.1812175 1.1907397 1.2250444 1.2601109 1.2605110 1.3111458 1.3767755 1.4391528 1.4448895 1.5621480 1.5817686 1.6000336 1.6315814 1.6411808 1.6880133 1.7970188 1.8745575 1.9208901 1.9901868 1.9926886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.20000 0.34000 4686 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850724 -3.3831131 -3.3819300 -3.3799887 -3.3763910 -3.3759711 -2.0033207 -2.0033109 -2.0032018 -2.0031718 -2.0030534 -2.0029999 -2.0023074 -2.0022963 -2.0021688 -2.0021121 -1.4554447 -0.4146788 -0.3771406 -0.3747668 -0.2348700 -0.2011132 0.2183758 0.2513616 0.3049760 0.3278040 0.3384671 0.3602511 0.3892195 0.4268467 0.4414991 0.4619596 0.4622284 0.4732361 0.5630569 0.5727272 0.6250209 0.6326114 0.7829621 0.8521423 0.8616229 0.9168879 0.9296691 0.9700873 1.0177780 1.0841535 1.1234037 1.1523906 1.1684914 1.1898722 1.2036244 1.2133649 1.2420636 1.2790063 1.2889344 1.3016139 1.3281072 1.3906939 1.4026054 1.4383757 1.4539449 1.6358160 1.6947688 1.7214933 1.7997781 1.8059041 1.8595914 1.8731965 1.9076325 1.9369307 1.9685342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.22000 0.34000 4687 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851089 -3.3834599 -3.3815918 -3.3799593 -3.3763565 -3.3760029 -2.0033367 -2.0033244 -2.0031937 -2.0031697 -2.0030336 -2.0029815 -2.0023099 -2.0022941 -2.0021628 -2.0021084 -1.4549198 -0.4159665 -0.3779816 -0.3745144 -0.2303726 -0.2020061 0.2139399 0.2423718 0.3103196 0.3305399 0.3421521 0.3591392 0.3915046 0.4221755 0.4367927 0.4580232 0.4604896 0.4733262 0.5567414 0.5698631 0.6202480 0.6225563 0.7892743 0.8502325 0.8629455 0.9064196 0.9426678 0.9681570 1.0327191 1.0978441 1.1315110 1.1673742 1.1770724 1.1951189 1.2044785 1.2096736 1.2411030 1.2784728 1.2911013 1.3092555 1.3309111 1.3895584 1.4155618 1.4464135 1.4565834 1.6412853 1.6759291 1.7270855 1.7951977 1.8121218 1.8519874 1.8736643 1.9095350 1.9439938 1.9756885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.24000 0.34000 4688 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851452 -3.3837955 -3.3812652 -3.3799307 -3.3763227 -3.3760334 -2.0033436 -2.0033266 -2.0031879 -2.0031618 -2.0030181 -2.0029813 -2.0023116 -2.0022955 -2.0021589 -2.0020940 -1.4544138 -0.4167719 -0.3808811 -0.3724523 -0.2261386 -0.2028229 0.2101745 0.2337365 0.3152171 0.3326510 0.3448476 0.3597912 0.3931814 0.4178903 0.4323368 0.4538516 0.4597080 0.4736355 0.5496544 0.5663360 0.6101193 0.6175442 0.7976630 0.8454603 0.8636284 0.9024825 0.9516519 0.9723463 1.0490459 1.1112564 1.1389217 1.1734508 1.1804732 1.1914459 1.2080063 1.2167609 1.2415281 1.2772003 1.2931657 1.3133812 1.3323841 1.3898849 1.4311969 1.4562463 1.4673227 1.6418274 1.6625245 1.7339939 1.7886394 1.8142578 1.8352713 1.8716590 1.9180165 1.9411270 1.9807630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.26000 0.34000 4689 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851801 -3.3841151 -3.3809549 -3.3799037 -3.3762909 -3.3760630 -2.0033500 -2.0033402 -2.0031896 -2.0031631 -2.0030004 -2.0029653 -2.0023123 -2.0022977 -2.0021579 -2.0020839 -1.4539343 -0.4171111 -0.3838112 -0.3706080 -0.2221853 -0.2035855 0.2071718 0.2256924 0.3193180 0.3337474 0.3463537 0.3627655 0.3941648 0.4141443 0.4282831 0.4498787 0.4597010 0.4740360 0.5421523 0.5616082 0.5997308 0.6130378 0.8070089 0.8420241 0.8601919 0.9071917 0.9534465 0.9838409 1.0658042 1.1235405 1.1451130 1.1654201 1.1796486 1.1959399 1.2070436 1.2240300 1.2486493 1.2757593 1.2970478 1.3147812 1.3302456 1.3955877 1.4443612 1.4715295 1.4818717 1.6299801 1.6649672 1.7389418 1.7828643 1.7956420 1.8345111 1.8661979 1.9258841 1.9376166 1.9787327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.34000 4690 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852121 -3.3844137 -3.3806657 -3.3798789 -3.3762613 -3.3760905 -2.0033709 -2.0033479 -2.0031899 -2.0031678 -2.0029827 -2.0029540 -2.0023316 -2.0023004 -2.0021527 -2.0020788 -1.4534886 -0.4170101 -0.3867091 -0.3690324 -0.2185558 -0.2042899 0.2049398 0.2183892 0.3223334 0.3338384 0.3473930 0.3673548 0.3944953 0.4110263 0.4247495 0.4462908 0.4604638 0.4744439 0.5344753 0.5551686 0.5911927 0.6076862 0.8151003 0.8414856 0.8572635 0.9159569 0.9540587 0.9960761 1.0819648 1.1334288 1.1437570 1.1619627 1.1756171 1.2010449 1.2062047 1.2239913 1.2592744 1.2768768 1.3038674 1.3092034 1.3306946 1.4066755 1.4518440 1.4915300 1.4988819 1.6175315 1.6727679 1.7389917 1.7686795 1.7818637 1.8367555 1.8626159 1.9164980 1.9490285 1.9764056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.30000 0.34000 4691 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852407 -3.3846862 -3.3804027 -3.3798556 -3.3762344 -3.3761155 -2.0033912 -2.0033508 -2.0031892 -2.0031701 -2.0029569 -2.0029428 -2.0023462 -2.0023130 -2.0021559 -2.0020856 -1.4530834 -0.4165032 -0.3895509 -0.3677280 -0.2153512 -0.2048708 0.2033917 0.2119543 0.3239382 0.3336061 0.3483334 0.3726441 0.3943631 0.4085462 0.4217843 0.4432689 0.4619362 0.4747845 0.5267778 0.5470318 0.5850239 0.6014217 0.8197917 0.8432453 0.8594924 0.9251458 0.9567340 1.0053062 1.0959689 1.1332365 1.1436783 1.1666930 1.1699597 1.2028154 1.2070920 1.2225052 1.2609616 1.2849456 1.2972680 1.3145626 1.3367672 1.4206417 1.4557923 1.5039713 1.5245861 1.6098646 1.6810898 1.7336742 1.7430967 1.7855037 1.8321270 1.8665611 1.9026136 1.9548884 1.9822508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.34000 4692 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852668 -3.3849292 -3.3801692 -3.3798354 -3.3762104 -3.3761379 -2.0034000 -2.0033636 -2.0031928 -2.0031734 -2.0029526 -2.0029369 -2.0023691 -2.0023465 -2.0021641 -2.0020796 -1.4527246 -0.4156314 -0.3923217 -0.3666809 -0.2127938 -0.2051371 0.2022412 0.2066289 0.3240609 0.3336949 0.3490794 0.3779789 0.3940285 0.4067400 0.4193567 0.4410273 0.4639636 0.4749794 0.5191541 0.5379380 0.5808563 0.5945607 0.8215872 0.8457099 0.8676394 0.9326405 0.9631205 1.0091206 1.1044785 1.1319121 1.1491509 1.1583368 1.1763392 1.2021346 1.2093477 1.2204282 1.2573261 1.2816380 1.2960183 1.3286558 1.3462791 1.4342844 1.4586715 1.5099762 1.5539917 1.6069408 1.6872565 1.7178049 1.7302794 1.7912356 1.8249785 1.8743039 1.8869415 1.9514278 1.9925033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.34000 4693 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852889 -3.3851365 -3.3799678 -3.3798177 -3.3761892 -3.3761565 -2.0033822 -2.0033663 -2.0031823 -2.0031658 -2.0029417 -2.0029268 -2.0023631 -2.0023539 -2.0021627 -2.0020778 -1.4524175 -0.4144393 -0.3950097 -0.3658680 -0.2112472 -0.2047465 0.2002227 0.2035768 0.3232880 0.3339714 0.3495721 0.3827675 0.3937224 0.4057352 0.4173892 0.4398172 0.4663252 0.4749693 0.5117316 0.5288518 0.5780251 0.5876930 0.8217551 0.8504856 0.8775034 0.9380584 0.9728785 1.0069892 1.1071739 1.1378324 1.1487107 1.1558104 1.1825458 1.2008707 1.2108398 1.2183019 1.2528037 1.2678678 1.3034192 1.3453063 1.3585712 1.4421742 1.4649204 1.5118695 1.5833079 1.6068626 1.6860429 1.7021632 1.7295122 1.7953092 1.8208898 1.8706118 1.8823402 1.9447230 1.9842854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 979.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.36000 0.34000 4694 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853071 -3.3853070 -3.3798035 -3.3798032 -3.3761724 -3.3761720 -2.0033869 -2.0033685 -2.0031829 -2.0031669 -2.0029227 -2.0029208 -2.0023736 -2.0023595 -2.0021571 -2.0020780 -1.4521664 -0.4129750 -0.3976061 -0.3652625 -0.2107821 -0.2036474 0.1969948 0.2029964 0.3223285 0.3340438 0.3498670 0.3863748 0.3935361 0.4057166 0.4157933 0.4399270 0.4684993 0.4748394 0.5047885 0.5204684 0.5759729 0.5815171 0.8210874 0.8581628 0.8861470 0.9413397 0.9835608 1.0023298 1.1059566 1.1395729 1.1509495 1.1602153 1.1861967 1.1989598 1.2101754 1.2162079 1.2487459 1.2548535 1.3089817 1.3634928 1.3715764 1.4427053 1.4748964 1.5110317 1.5990607 1.6179381 1.6761694 1.6960318 1.7359444 1.7956811 1.8201183 1.8546707 1.8892384 1.9349360 1.9690519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.34000 4695 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854378 -3.3853210 -3.3797923 -3.3796779 -3.3761840 -3.3761601 -2.0033929 -2.0033677 -2.0031801 -2.0031732 -2.0029198 -2.0029157 -2.0023782 -2.0023663 -2.0021768 -2.0020751 -1.4519749 -0.4112898 -0.4000987 -0.3648370 -0.2108924 -0.2023572 0.1942735 0.2030228 0.3215658 0.3338116 0.3500516 0.3884821 0.3934672 0.4065637 0.4145392 0.4415666 0.4690570 0.4753889 0.4989984 0.5132185 0.5740206 0.5769981 0.8201980 0.8678373 0.8928948 0.9400474 0.9916745 1.0020108 1.0998630 1.1411636 1.1562080 1.1666594 1.1864503 1.1965036 1.2085894 1.2150176 1.2429112 1.2462546 1.3128309 1.3823640 1.3837196 1.4404127 1.4821191 1.5091853 1.5964498 1.6413204 1.6676880 1.6947048 1.7471943 1.7938009 1.8172451 1.8407770 1.8949004 1.9228434 1.9597798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.34000 4696 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855257 -3.3853308 -3.3797848 -3.3795931 -3.3761918 -3.3761512 -2.0033977 -2.0033693 -2.0031779 -2.0031669 -2.0029264 -2.0029181 -2.0023929 -2.0023634 -2.0021811 -2.0020721 -1.4518457 -0.4094500 -0.4024552 -0.3645679 -0.2111306 -0.2013292 0.1924176 0.2031657 0.3211069 0.3334268 0.3501736 0.3894115 0.3934575 0.4076527 0.4136527 0.4445229 0.4669920 0.4770127 0.4952826 0.5074631 0.5714996 0.5750776 0.8194627 0.8774209 0.8991204 0.9322481 0.9976222 1.0064144 1.0922869 1.1430977 1.1605995 1.1737027 1.1844788 1.1941899 1.2074707 1.2145069 1.2336657 1.2445889 1.3152580 1.3925415 1.4010979 1.4366931 1.4836608 1.5077563 1.5925947 1.6556229 1.6643961 1.6994147 1.7610147 1.7909389 1.8082577 1.8298346 1.8989455 1.9138754 1.9580491 1.9895386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 635.216 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.42000 0.34000 4697 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855700 -3.3853355 -3.3797810 -3.3795496 -3.3761958 -3.3761466 -2.0033792 -2.0033701 -2.0031750 -2.0031654 -2.0029236 -2.0029130 -2.0023972 -2.0023541 -2.0021819 -2.0020603 -1.4517807 -0.4076656 -0.4044910 -0.3644377 -0.2112889 -0.2007754 0.1914838 0.2032691 0.3209116 0.3331433 0.3502382 0.3897177 0.3934655 0.4083369 0.4131865 0.4474319 0.4642598 0.4782788 0.4938945 0.5039482 0.5698420 0.5744795 0.8190607 0.8833063 0.9075423 0.9207961 1.0039626 1.0077567 1.0874821 1.1431228 1.1643558 1.1792842 1.1829549 1.1917693 1.2068528 1.2142733 1.2283733 1.2438952 1.3164635 1.3973788 1.4171278 1.4300921 1.4826118 1.5067954 1.5906504 1.6561859 1.6675447 1.7066432 1.7764517 1.7883931 1.7945245 1.8229429 1.9003016 1.9110537 1.9634439 1.9760796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.34000 4698 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847705 -3.3847531 -3.3802437 -3.3802266 -3.3766811 -3.3757044 -2.0032830 -2.0032141 -2.0032022 -2.0031628 -2.0031538 -2.0030800 -2.0023001 -2.0022841 -2.0021962 -2.0021556 -1.4599124 -0.4026491 -0.3776902 -0.3564557 -0.2854554 -0.1884033 0.2190872 0.2866432 0.3090682 0.3096974 0.3584358 0.3590997 0.3746179 0.4538988 0.4635452 0.4900356 0.4990826 0.5011476 0.5636563 0.6097879 0.6662279 0.7066204 0.7185695 0.8297575 0.8511887 0.9163137 0.9399448 0.9557961 0.9890581 1.0088985 1.0735155 1.1112384 1.1159670 1.1540004 1.1639703 1.1828376 1.1899371 1.2378009 1.2643884 1.2720578 1.3150888 1.3706321 1.3789626 1.4700845 1.5652328 1.6196895 1.6367685 1.6459386 1.6809081 1.7015990 1.7738998 1.8685668 1.8969810 1.9576900 1.9997591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 986.111 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.88000 0.34000 4699 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848896 -3.3847475 -3.3802461 -3.3801058 -3.3766936 -3.3756924 -2.0032645 -2.0032062 -2.0031916 -2.0031518 -2.0031472 -2.0030753 -2.0022813 -2.0022702 -2.0021883 -2.0021511 -1.4601162 -0.4038062 -0.3733376 -0.3571397 -0.2888249 -0.1875793 0.2160579 0.2884950 0.3082734 0.3099895 0.3572783 0.3629457 0.3764118 0.4546270 0.4624647 0.4917195 0.5024184 0.5053396 0.5589533 0.6157134 0.6627212 0.7080178 0.7191339 0.8289998 0.8505889 0.9143888 0.9429332 0.9472041 0.9850910 1.0068289 1.0744077 1.1067707 1.1258160 1.1522418 1.1621739 1.1833836 1.1937005 1.2335213 1.2624171 1.2692833 1.3149032 1.3707652 1.3973462 1.4628838 1.5634513 1.6119564 1.6204130 1.6449472 1.6647858 1.7004808 1.7783629 1.8660412 1.9031780 1.9658924 1.9948087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.34000 4700 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849753 -3.3847376 -3.3802529 -3.3800187 -3.3767022 -3.3756842 -2.0032450 -2.0032176 -2.0031951 -2.0031505 -2.0031454 -2.0030867 -2.0022854 -2.0022636 -2.0021955 -2.0021524 -1.4602541 -0.4046030 -0.3694097 -0.3584580 -0.2912103 -0.1870116 0.2139670 0.2896076 0.3076367 0.3105096 0.3560000 0.3654206 0.3783230 0.4552977 0.4614914 0.4928744 0.5043586 0.5094763 0.5546388 0.6211342 0.6584195 0.7073760 0.7221227 0.8246363 0.8554920 0.9110382 0.9417264 0.9479342 0.9736864 1.0111993 1.0765099 1.0992747 1.1341802 1.1532992 1.1648365 1.1822371 1.1939650 1.2300622 1.2619874 1.2665231 1.3141222 1.3692902 1.4189664 1.4556395 1.5631921 1.5960406 1.6091808 1.6450835 1.6565149 1.6982288 1.7858274 1.8626702 1.9095889 1.9716699 1.9893916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.34000 4701 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3847323 -3.3802567 -3.3799750 -3.3767066 -3.3756800 -2.0032451 -2.0032150 -2.0031962 -2.0031494 -2.0031445 -2.0030885 -2.0022840 -2.0022620 -2.0021929 -2.0021390 -1.4603236 -0.4050082 -0.3665350 -0.3599754 -0.2924489 -0.1867225 0.2129010 0.2901125 0.3073112 0.3108549 0.3553379 0.3664407 0.3795558 0.4557521 0.4608670 0.4934568 0.5053107 0.5120921 0.5518974 0.6247466 0.6551736 0.7069334 0.7241873 0.8213481 0.8599568 0.9082206 0.9398445 0.9536222 0.9631004 1.0143665 1.0801432 1.0920588 1.1379410 1.1532813 1.1728827 1.1810339 1.1897882 1.2282390 1.2621043 1.2648227 1.3136289 1.3685976 1.4368369 1.4481126 1.5621403 1.5859283 1.6019085 1.6435298 1.6551064 1.6964653 1.7911449 1.8608090 1.9122938 1.9773378 1.9863683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.20000 0.36000 4702 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850112 -3.3832794 -3.3817676 -3.3800522 -3.3763661 -3.3759949 -2.0033343 -2.0033253 -2.0032014 -2.0031690 -2.0030377 -2.0029888 -2.0023075 -2.0022826 -2.0021652 -2.0021053 -1.4551991 -0.4174135 -0.3758657 -0.3740407 -0.2320771 -0.2022930 0.2171461 0.2464902 0.3089949 0.3280690 0.3404200 0.3582677 0.3917541 0.4234674 0.4398509 0.4602075 0.4610875 0.4724102 0.5597669 0.5730093 0.6222091 0.6289473 0.7810505 0.8531519 0.8639686 0.9134493 0.9386357 0.9799220 1.0151163 1.0878047 1.1190482 1.1604580 1.1761730 1.1911790 1.2016217 1.2097732 1.2380819 1.2769731 1.2881493 1.3066982 1.3306131 1.3910944 1.4152537 1.4497816 1.4562445 1.6301155 1.6887554 1.7196136 1.7959888 1.8141711 1.8547178 1.8593512 1.9056642 1.9409740 1.9731933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.22000 0.36000 4703 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850476 -3.3836214 -3.3814343 -3.3800235 -3.3763322 -3.3760262 -2.0033411 -2.0033362 -2.0031981 -2.0031697 -2.0030303 -2.0029817 -2.0023151 -2.0023019 -2.0021634 -2.0021069 -1.4546992 -0.4183503 -0.3772683 -0.3734131 -0.2278275 -0.2031641 0.2132027 0.2381416 0.3137477 0.3304339 0.3435502 0.3581520 0.3936682 0.4190075 0.4353357 0.4569868 0.4593566 0.4726202 0.5529488 0.5694629 0.6160740 0.6205976 0.7886192 0.8485879 0.8660491 0.9052300 0.9532140 0.9784982 1.0309630 1.1006924 1.1272243 1.1716604 1.1803317 1.1923126 1.2036064 1.2102142 1.2361588 1.2770387 1.2881438 1.3114061 1.3336901 1.3895942 1.4317867 1.4595128 1.4652244 1.6362825 1.6683859 1.7265727 1.7915081 1.8136830 1.8351879 1.8619255 1.9109557 1.9431902 1.9816005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 952.353 Mflops Seclr4(Backtransform (CPU)) : 0.110 75.716 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.24000 0.36000 4704 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850828 -3.3839495 -3.3811150 -3.3799957 -3.3762996 -3.3760563 -2.0033497 -2.0033436 -2.0031958 -2.0031681 -2.0030132 -2.0029811 -2.0023167 -2.0023026 -2.0021619 -2.0021016 -1.4542216 -0.4187921 -0.3802249 -0.3715218 -0.2237981 -0.2040070 0.2099685 0.2301873 0.3179674 0.3319422 0.3455335 0.3601208 0.3948742 0.4150607 0.4311057 0.4531308 0.4591809 0.4729724 0.5455817 0.5648724 0.6066994 0.6157047 0.7980557 0.8438808 0.8637094 0.9060667 0.9613052 0.9836710 1.0482275 1.1123284 1.1357077 1.1669600 1.1788236 1.1949304 1.2066440 1.2198549 1.2365533 1.2764666 1.2897389 1.3143575 1.3324242 1.3917737 1.4497043 1.4715393 1.4794429 1.6370339 1.6564931 1.7321722 1.7838867 1.7956673 1.8311215 1.8607122 1.9182216 1.9408333 1.9849292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.26000 0.36000 4705 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851155 -3.3842590 -3.3808145 -3.3799690 -3.3762686 -3.3760847 -2.0033615 -2.0033378 -2.0031928 -2.0031672 -2.0029932 -2.0029537 -2.0023136 -2.0022930 -2.0021581 -2.0020824 -1.4537733 -0.4187594 -0.3832196 -0.3698742 -0.2200041 -0.2048437 0.2074728 0.2228423 0.3213870 0.3323584 0.3467599 0.3639433 0.3953502 0.4117679 0.4272969 0.4495466 0.4598261 0.4733705 0.5379632 0.5588732 0.5979334 0.6109226 0.8080767 0.8409021 0.8589220 0.9139404 0.9621678 0.9948862 1.0659586 1.1222818 1.1416280 1.1570889 1.1745662 1.2003222 1.2068904 1.2237325 1.2469025 1.2759597 1.2941660 1.3147652 1.3277978 1.4000874 1.4620002 1.4901796 1.4953595 1.6253935 1.6618004 1.7340745 1.7676913 1.7790454 1.8331673 1.8591841 1.9172901 1.9474033 1.9838712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.36000 4706 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3845447 -3.3805377 -3.3799444 -3.3762402 -3.3761111 -2.0033776 -2.0033410 -2.0031895 -2.0031687 -2.0029572 -2.0029447 -2.0023246 -2.0022956 -2.0021547 -2.0020785 -1.4533612 -0.4182821 -0.3862052 -0.3684978 -0.2164923 -0.2056638 0.2056609 0.2162586 0.3237022 0.3321168 0.3477713 0.3687065 0.3952201 0.4091754 0.4239990 0.4464040 0.4612173 0.4737155 0.5303136 0.5514314 0.5910371 0.6053383 0.8164184 0.8409496 0.8562180 0.9246374 0.9617407 1.0049939 1.0831573 1.1304527 1.1352287 1.1600636 1.1674507 1.2037746 1.2069845 1.2229867 1.2576346 1.2785198 1.3019412 1.3061459 1.3293882 1.4126766 1.4677163 1.5053506 1.5186035 1.6146637 1.6720788 1.7299575 1.7415583 1.7782689 1.8295871 1.8634905 1.9081307 1.9595155 1.9817387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.30000 0.36000 4707 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851736 -3.3848032 -3.3802891 -3.3799224 -3.3762147 -3.3761349 -2.0033953 -2.0033455 -2.0031908 -2.0031722 -2.0029544 -2.0029300 -2.0023541 -2.0023136 -2.0021631 -2.0020741 -1.4529913 -0.4173979 -0.3891609 -0.3673842 -0.2133856 -0.2063775 0.2043645 0.2106031 0.3245179 0.3321441 0.3485553 0.3737093 0.3947543 0.4072730 0.4212336 0.4438741 0.4631770 0.4739450 0.5227872 0.5430632 0.5860189 0.5989467 0.8211167 0.8431907 0.8592585 0.9354522 0.9628912 1.0099792 1.0981299 1.1280068 1.1374647 1.1562169 1.1698587 1.2042024 1.2087045 1.2216205 1.2589943 1.2871194 1.2924538 1.3134772 1.3361324 1.4271808 1.4694793 1.5126570 1.5473722 1.6087159 1.6828114 1.7173740 1.7230663 1.7823181 1.8228689 1.8713896 1.8958839 1.9618906 1.9859879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.36000 4708 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851973 -3.3850289 -3.3800714 -3.3799036 -3.3761917 -3.3761552 -2.0033876 -2.0033479 -2.0031828 -2.0031623 -2.0029525 -2.0029274 -2.0023681 -2.0023489 -2.0021645 -2.0020794 -1.4526690 -0.4161505 -0.3920712 -0.3665122 -0.2110539 -0.2066416 0.2029991 0.2063909 0.3240139 0.3327582 0.3489944 0.3784228 0.3942336 0.4060961 0.4189618 0.4421535 0.4654393 0.4740293 0.5155553 0.5345666 0.5823949 0.5921776 0.8228886 0.8463442 0.8680319 0.9434997 0.9679588 1.0081774 1.1076124 1.1286988 1.1431508 1.1482390 1.1770868 1.2030292 1.2106665 1.2198050 1.2557026 1.2780693 1.2963642 1.3286689 1.3460348 1.4410881 1.4687313 1.5147198 1.5761541 1.6064030 1.6892502 1.7008060 1.7182800 1.7878276 1.8176703 1.8772176 1.8842702 1.9541198 1.9885983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1103.270 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.34000 0.36000 4709 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852179 -3.3852174 -3.3798878 -3.3798874 -3.3761729 -3.3761724 -2.0033824 -2.0033590 -2.0031792 -2.0031631 -2.0029322 -2.0029241 -2.0023626 -2.0023484 -2.0021582 -2.0020766 -1.4523988 -0.4145881 -0.3949220 -0.3658543 -0.2102230 -0.2057539 0.2003236 0.2047487 0.3230249 0.3334576 0.3491102 0.3823391 0.3938250 0.4057624 0.4170985 0.4414531 0.4674749 0.4740967 0.5088883 0.5265875 0.5795607 0.5857827 0.8230235 0.8519356 0.8784623 0.9469758 0.9773291 1.0014240 1.1087163 1.1348674 1.1440000 1.1510344 1.1824453 1.2012036 1.2108530 1.2178620 1.2514203 1.2644714 1.3034025 1.3462939 1.3583727 1.4498827 1.4688548 1.5130951 1.5937579 1.6131340 1.6818879 1.6970117 1.7244058 1.7920527 1.8156405 1.8658425 1.8880713 1.9418257 1.9804260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.36000 0.36000 4710 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853691 -3.3852334 -3.3798749 -3.3797426 -3.3761872 -3.3761587 -2.0033903 -2.0033665 -2.0031833 -2.0031710 -2.0029250 -2.0029194 -2.0023761 -2.0023642 -2.0021837 -2.0020816 -1.4521847 -0.4127650 -0.3976972 -0.3653810 -0.2104624 -0.2041628 0.1974507 0.2044308 0.3221134 0.3338966 0.3490299 0.3850524 0.3935630 0.4063082 0.4155565 0.4419519 0.4681486 0.4747871 0.5032827 0.5195153 0.5766051 0.5810088 0.8224073 0.8601085 0.8880503 0.9459054 0.9873063 0.9951278 1.1029737 1.1407321 1.1477575 1.1591090 1.1849195 1.1985121 1.2096564 1.2153038 1.2475696 1.2521299 1.3083562 1.3652511 1.3717501 1.4490723 1.4727728 1.5093879 1.5901499 1.6355270 1.6734891 1.6985475 1.7379910 1.7933482 1.8154406 1.8522987 1.8920235 1.9272524 1.9693329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.38000 0.36000 4711 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854782 -3.3852455 -3.3798656 -3.3796376 -3.3761968 -3.3761476 -2.0033944 -2.0033582 -2.0031712 -2.0031660 -2.0029315 -2.0029261 -2.0023917 -2.0023672 -2.0021905 -2.0020814 -1.4520295 -0.4107468 -0.4003661 -0.3650649 -0.2108927 -0.2027587 0.1952826 0.2044169 0.3214834 0.3340396 0.3488948 0.3865643 0.3934229 0.4074407 0.4143015 0.4436466 0.4667336 0.4763337 0.4994176 0.5136202 0.5730830 0.5787065 0.8216633 0.8695564 0.8962464 0.9391332 0.9910898 0.9977323 1.0957726 1.1445447 1.1533623 1.1681268 1.1847764 1.1959046 1.2078141 1.2140300 1.2410039 1.2456854 1.3116476 1.3833674 1.3857763 1.4431544 1.4742121 1.5055361 1.5840463 1.6539330 1.6678149 1.7060253 1.7543297 1.7917917 1.8126922 1.8415573 1.8925940 1.9152372 1.9611978 1.9908222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.36000 4712 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855448 -3.3852524 -3.3798600 -3.3795733 -3.3762029 -3.3761409 -2.0033864 -2.0033540 -2.0031714 -2.0031662 -2.0029357 -2.0029255 -2.0023938 -2.0023610 -2.0021925 -2.0020722 -1.4519356 -0.4086649 -0.4028256 -0.3648844 -0.2112146 -0.2018496 0.1939650 0.2044651 0.3211448 0.3340163 0.3487926 0.3872301 0.3933610 0.4085601 0.4133720 0.4459414 0.4642902 0.4777285 0.4976389 0.5093442 0.5704394 0.5777366 0.8211230 0.8776803 0.9042935 0.9279105 0.9943298 1.0012656 1.0908983 1.1455927 1.1578631 1.1763097 1.1841844 1.1932325 1.2061785 1.2134956 1.2333654 1.2443558 1.3135668 1.3936722 1.4035752 1.4346585 1.4716747 1.5027867 1.5802323 1.6608555 1.6677628 1.7166281 1.7709200 1.7885817 1.8045409 1.8343050 1.8899516 1.9106401 1.9583379 1.9781311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.42000 0.36000 4713 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855667 -3.3852546 -3.3798580 -3.3795507 -3.3762045 -3.3761385 -2.0033847 -2.0033540 -2.0031670 -2.0031583 -2.0029371 -2.0029168 -2.0023914 -2.0023545 -2.0021874 -2.0020681 -1.4519041 -0.4073231 -0.4042908 -0.3648258 -0.2113302 -0.2015374 0.1935248 0.2044898 0.3210432 0.3339859 0.3487570 0.3874099 0.3933458 0.4090490 0.4129886 0.4471728 0.4629555 0.4782649 0.4973012 0.5076621 0.5695026 0.5774560 0.8209301 0.8809409 0.9120968 0.9181621 0.9971572 1.0012798 1.0893358 1.1456172 1.1593330 1.1809126 1.1839778 1.1916295 1.2055376 1.2132675 1.2304842 1.2439980 1.3142065 1.3974697 1.4155889 1.4264925 1.4698835 1.5016976 1.5791365 1.6604159 1.6702064 1.7219547 1.7807316 1.7891317 1.7951100 1.8317671 1.8881987 1.9103844 1.9593829 1.9710710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1172.826 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.84000 0.36000 4714 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847027 -3.3846808 -3.3803183 -3.3802962 -3.3766647 -3.3757193 -2.0032779 -2.0032099 -2.0032088 -2.0031768 -2.0031468 -2.0030678 -2.0023015 -2.0022868 -2.0021954 -2.0021504 -1.4596642 -0.4017753 -0.3820437 -0.3560953 -0.2806100 -0.1900789 0.2233996 0.2832952 0.3098104 0.3100922 0.3526949 0.3612242 0.3730902 0.4529153 0.4651580 0.4879881 0.4950955 0.4975132 0.5685803 0.6038823 0.6659105 0.7029891 0.7208659 0.8264250 0.8563898 0.9162326 0.9359204 0.9688152 0.9855644 1.0183999 1.0735050 1.1116325 1.1119435 1.1569392 1.1683157 1.1795361 1.1887710 1.2428841 1.2674663 1.2742829 1.3159378 1.3682737 1.3710604 1.4712175 1.5665966 1.6203502 1.6485750 1.6572796 1.6980668 1.7011104 1.7772883 1.8649902 1.8910130 1.9445740 1.9950045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 648.700 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.36000 4715 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848397 -3.3846755 -3.3803207 -3.3801582 -3.3766797 -3.3757054 -2.0032825 -2.0032111 -2.0031912 -2.0031663 -2.0031499 -2.0030787 -2.0022873 -2.0022804 -2.0021961 -2.0021516 -1.4598929 -0.4030537 -0.3775553 -0.3568087 -0.2841247 -0.1891684 0.2201221 0.2855891 0.3088434 0.3101967 0.3575767 0.3592701 0.3750489 0.4538242 0.4640957 0.4899357 0.4984827 0.5016331 0.5635950 0.6102696 0.6624319 0.7049173 0.7198231 0.8292948 0.8518927 0.9181704 0.9388043 0.9564509 0.9863905 1.0129494 1.0733710 1.1074790 1.1220365 1.1529209 1.1652556 1.1801578 1.1925255 1.2385111 1.2653073 1.2721976 1.3166241 1.3656705 1.3894883 1.4644517 1.5643182 1.6156150 1.6310925 1.6589610 1.6797457 1.7053056 1.7750427 1.8597401 1.8958755 1.9526993 1.9888197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 920.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.88000 0.36000 4716 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849467 -3.3846632 -3.3803295 -3.3800500 -3.3766902 -3.3756952 -2.0032541 -2.0032184 -2.0031919 -2.0031516 -2.0031427 -2.0030910 -2.0022823 -2.0022718 -2.0021930 -2.0021500 -1.4600592 -0.4040180 -0.3732932 -0.3581724 -0.2867913 -0.1884909 0.2176732 0.2871221 0.3080249 0.3106319 0.3575241 0.3608733 0.3771935 0.4547007 0.4630117 0.4913777 0.5007618 0.5058374 0.5586761 0.6168238 0.6572600 0.7046230 0.7218978 0.8278955 0.8538567 0.9183608 0.9429053 0.9477462 0.9779521 1.0154172 1.0736381 1.1006487 1.1332635 1.1522814 1.1644927 1.1788278 1.1947497 1.2343461 1.2642309 1.2703925 1.3162498 1.3633420 1.4113798 1.4574523 1.5638748 1.6034989 1.6165745 1.6589301 1.6695635 1.7066621 1.7795767 1.8535305 1.9022418 1.9574553 1.9830470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.36000 4717 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3846558 -3.3803349 -3.3799845 -3.3766968 -3.3756887 -2.0032433 -2.0032115 -2.0031963 -2.0031561 -2.0031398 -2.0030848 -2.0022865 -2.0022695 -2.0021921 -2.0021390 -1.4601601 -0.4046136 -0.3696900 -0.3599541 -0.2884587 -0.1880733 0.2161639 0.2879838 0.3075304 0.3110034 0.3565806 0.3624276 0.3788805 0.4554203 0.4621355 0.4922596 0.5021216 0.5091029 0.5548610 0.6226369 0.6518794 0.7042047 0.7241204 0.8244252 0.8591672 0.9168225 0.9427571 0.9488133 0.9666811 1.0197825 1.0760346 1.0924848 1.1398384 1.1535560 1.1680863 1.1784182 1.1916778 1.2316359 1.2638217 1.2690479 1.3157353 1.3619750 1.4307699 1.4519078 1.5623827 1.5918551 1.6062986 1.6540260 1.6695912 1.7057298 1.7859838 1.8496150 1.9045193 1.9629620 1.9795813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.36000 4718 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850335 -3.3846531 -3.3803365 -3.3799628 -3.3766989 -3.3756868 -2.0032470 -2.0032061 -2.0031991 -2.0031485 -2.0031349 -2.0030720 -2.0022866 -2.0022569 -2.0021837 -2.0021408 -1.4601939 -0.4048146 -0.3679697 -0.3610530 -0.2890262 -0.1879325 0.2156543 0.2882562 0.3073634 0.3111481 0.3562557 0.3628999 0.3795147 0.4557187 0.4617813 0.4925562 0.5025815 0.5103739 0.5533742 0.6253222 0.6492621 0.7040743 0.7250060 0.8228913 0.8617596 0.9157154 0.9416681 0.9544136 0.9585476 1.0216193 1.0788485 1.0874981 1.1418331 1.1534300 1.1726815 1.1793505 1.1870984 1.2308365 1.2641073 1.2684992 1.3154558 1.3614806 1.4399053 1.4489834 1.5602531 1.5886725 1.6017952 1.6522628 1.6702597 1.7051155 1.7888224 1.8483675 1.9045529 1.9666863 1.9778723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.20000 0.38000 4719 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849402 -3.3834431 -3.3816079 -3.3801254 -3.3763405 -3.3760193 -2.0033389 -2.0033312 -2.0032001 -2.0031678 -2.0030319 -2.0029898 -2.0023066 -2.0022884 -2.0021655 -2.0021036 -1.4549774 -0.4198717 -0.3746863 -0.3733502 -0.2295529 -0.2034002 0.2162458 0.2419105 0.3127501 0.3283595 0.3419962 0.3567064 0.3941967 0.4203172 0.4383976 0.4586530 0.4601103 0.4714060 0.5564542 0.5733773 0.6191331 0.6260563 0.7797504 0.8521437 0.8676094 0.9100174 0.9484341 0.9896953 1.0145794 1.0899285 1.1163606 1.1669411 1.1796711 1.1911465 1.1978198 1.2093109 1.2331629 1.2737329 1.2862698 1.3092533 1.3356124 1.3892357 1.4305028 1.4594294 1.4674299 1.6258901 1.6772313 1.7220910 1.7907590 1.8120020 1.8371099 1.8520196 1.9084851 1.9461278 1.9798668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.22000 0.38000 4720 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849759 -3.3837784 -3.3812809 -3.3800968 -3.3763072 -3.3760510 -2.0033440 -2.0033403 -2.0031996 -2.0031688 -2.0030190 -2.0029798 -2.0023037 -2.0022907 -2.0021699 -2.0021082 -1.4545061 -0.4204348 -0.3766177 -0.3724247 -0.2255322 -0.2042761 0.2128602 0.2342173 0.3168183 0.3302536 0.3444271 0.3577972 0.3956563 0.4161338 0.4340889 0.4560329 0.4586720 0.4717095 0.5493180 0.5688686 0.6127247 0.6187235 0.7884030 0.8470568 0.8677240 0.9055992 0.9626443 0.9895251 1.0314788 1.1006552 1.1262585 1.1689769 1.1772271 1.1946059 1.2034935 1.2127797 1.2303543 1.2743832 1.2858890 1.3123249 1.3368516 1.3883981 1.4505328 1.4722881 1.4788711 1.6332938 1.6586506 1.7266489 1.7823439 1.7978929 1.8264197 1.8550552 1.9117540 1.9469969 1.9880058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.42000 0.24000 0.38000 4721 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850097 -3.3840977 -3.3809702 -3.3800695 -3.3762755 -3.3760806 -2.0033589 -2.0033515 -2.0031998 -2.0031675 -2.0030013 -2.0029678 -2.0023037 -2.0022897 -2.0021678 -2.0021009 -1.4540598 -0.4204932 -0.3796475 -0.3707283 -0.2216860 -0.2051709 0.2101802 0.2269544 0.3203416 0.3310718 0.3459382 0.3608284 0.3963293 0.4125991 0.4300891 0.4525761 0.4591317 0.4720894 0.5418060 0.5631336 0.6045308 0.6138134 0.7986218 0.8425762 0.8630502 0.9104585 0.9695784 0.9951702 1.0499787 1.1097100 1.1363177 1.1571993 1.1730021 1.1994613 1.2071447 1.2215288 1.2329005 1.2748847 1.2873140 1.3150543 1.3318919 1.3933402 1.4687994 1.4890042 1.4925873 1.6320804 1.6524110 1.7282967 1.7648227 1.7806929 1.8266937 1.8566981 1.9128807 1.9507729 1.9912310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.38000 4722 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850413 -3.3843961 -3.3806811 -3.3800442 -3.3762460 -3.3761083 -2.0033743 -2.0033548 -2.0031994 -2.0031698 -2.0029643 -2.0029554 -2.0023234 -2.0023023 -2.0021643 -2.0020958 -1.4536453 -0.4200719 -0.3827290 -0.3692904 -0.2180301 -0.2061042 0.2081734 0.2203220 0.3231170 0.3308906 0.3471032 0.3650476 0.3962755 0.4098142 0.4265152 0.4494127 0.4604334 0.4724520 0.5342117 0.5561303 0.5972476 0.6088528 0.8090833 0.8400261 0.8578452 0.9205188 0.9701155 1.0043588 1.0689662 1.1172534 1.1379714 1.1524876 1.1657081 1.2035671 1.2076139 1.2220642 1.2466910 1.2755403 1.2917907 1.3143331 1.3256725 1.4037855 1.4785396 1.5057443 1.5130569 1.6201982 1.6623407 1.7233621 1.7420536 1.7737571 1.8248392 1.8610162 1.9090840 1.9605468 1.9892767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.28000 0.38000 4723 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850703 -3.3846682 -3.3804178 -3.3800209 -3.3762187 -3.3761333 -2.0033798 -2.0033502 -2.0031920 -2.0031740 -2.0029565 -2.0029451 -2.0023321 -2.0023143 -2.0021648 -2.0020832 -1.4532687 -0.4192051 -0.3858255 -0.3681185 -0.2146072 -0.2070661 0.2067206 0.2144864 0.3247430 0.3305518 0.3480452 0.3696859 0.3957355 0.4077865 0.4234342 0.4467249 0.4623468 0.4727329 0.5267613 0.5482516 0.5915459 0.6031455 0.8175892 0.8405684 0.8555897 0.9326654 0.9690761 1.0103647 1.0873751 1.1222757 1.1309693 1.1538209 1.1631259 1.2057295 1.2081247 1.2214733 1.2564046 1.2794716 1.3000026 1.3034803 1.3286309 1.4172856 1.4820548 1.5145289 1.5410459 1.6113578 1.6755286 1.7107165 1.7231422 1.7743947 1.8199832 1.8683384 1.9013897 1.9707050 1.9835672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.30000 0.38000 4724 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850959 -3.3849107 -3.3801834 -3.3800001 -3.3761948 -3.3761552 -2.0033837 -2.0033512 -2.0031858 -2.0031679 -2.0029544 -2.0029302 -2.0023548 -2.0023379 -2.0021724 -2.0020865 -1.4529354 -0.4179338 -0.3889166 -0.3671951 -0.2115245 -0.2079809 0.2054999 0.2097340 0.3247477 0.3310672 0.3485984 0.3742174 0.3950205 0.4064752 0.4208487 0.4446653 0.4645680 0.4729191 0.5196623 0.5401873 0.5871711 0.5968131 0.8223629 0.8433159 0.8591959 0.9448754 0.9687967 1.0097049 1.1032976 1.1211506 1.1339374 1.1454965 1.1706754 1.2051806 1.2099890 1.2207076 1.2572229 1.2865499 1.2906171 1.3126067 1.3358321 1.4317069 1.4810624 1.5174065 1.5689544 1.6066975 1.6883211 1.6976010 1.7103509 1.7789595 1.8153855 1.8754435 1.8918417 1.9652311 1.9856272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.38000 4725 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851185 -3.3851180 -3.3799826 -3.3799821 -3.3761743 -3.3761741 -2.0033803 -2.0033547 -2.0031865 -2.0031674 -2.0029414 -2.0029237 -2.0023535 -2.0023460 -2.0021685 -2.0020856 -1.4526502 -0.4163060 -0.3919842 -0.3664927 -0.2096632 -0.2079939 0.2034827 0.2070056 0.3237961 0.3321673 0.3486984 0.3782114 0.3943749 0.4059111 0.4187016 0.4433942 0.4665229 0.4731932 0.5131771 0.5325622 0.5835390 0.5905332 0.8241645 0.8472347 0.8682074 0.9535377 0.9719972 1.0027256 1.1094040 1.1252742 1.1409142 1.1416165 1.1772061 1.2033738 1.2106811 1.2193369 1.2539771 1.2743094 1.2970959 1.3287205 1.3460149 1.4447865 1.4765173 1.5157685 1.5873992 1.6098071 1.6857585 1.6960299 1.7126909 1.7846406 1.8128230 1.8734686 1.8887644 1.9503095 1.9856549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 992.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.34000 0.38000 4726 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852886 -3.3851361 -3.3799675 -3.3798182 -3.3761898 -3.3761576 -2.0033841 -2.0033641 -2.0031822 -2.0031729 -2.0029420 -2.0029255 -2.0023595 -2.0023527 -2.0021874 -2.0020860 -1.4524172 -0.4143762 -0.3950085 -0.3659801 -0.2101919 -0.2059593 0.2006313 0.2062286 0.3227515 0.3332240 0.3484357 0.3812904 0.3938992 0.4061667 0.4169017 0.4430572 0.4672387 0.4740912 0.5077043 0.5257627 0.5797032 0.5855953 0.8243195 0.8535422 0.8788339 0.9545877 0.9803717 0.9934452 1.1040564 1.1337445 1.1448308 1.1505513 1.1815866 1.2007986 1.2103868 1.2169548 1.2499242 1.2612124 1.3034282 1.3471059 1.3585582 1.4529789 1.4706688 1.5113866 1.5839800 1.6294077 1.6778470 1.6996820 1.7282285 1.7895415 1.8124393 1.8623423 1.8913575 1.9338229 1.9784907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.38000 4727 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854194 -3.3851497 -3.3799564 -3.3796924 -3.3762012 -3.3761450 -2.0033876 -2.0033578 -2.0031795 -2.0031673 -2.0029332 -2.0029286 -2.0023741 -2.0023485 -2.0021881 -2.0020844 -1.4522395 -0.4122098 -0.3979585 -0.3656267 -0.2108856 -0.2041208 0.1982243 0.2060148 0.3219417 0.3340263 0.3479901 0.3832967 0.3935887 0.4071414 0.4153568 0.4437076 0.4662501 0.4756732 0.5037589 0.5200021 0.5753144 0.5828269 0.8238055 0.8619153 0.8888912 0.9486947 0.9874289 0.9890856 1.0972746 1.1392393 1.1515782 1.1615133 1.1835875 1.1978334 1.2090079 1.2143034 1.2464838 1.2499481 1.3077519 1.3665896 1.3724865 1.4511688 1.4669835 1.5062584 1.5759463 1.6484562 1.6716131 1.7102160 1.7463682 1.7917451 1.8127430 1.8516493 1.8896676 1.9203626 1.9681879 1.9933627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.38000 4728 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855075 -3.3851592 -3.3799493 -3.3796076 -3.3762094 -3.3761356 -2.0033951 -2.0033610 -2.0031774 -2.0031673 -2.0029419 -2.0029301 -2.0023931 -2.0023601 -2.0021926 -2.0020785 -1.4521197 -0.4099104 -0.4007615 -0.3654069 -0.2114054 -0.2028303 0.1965819 0.2059580 0.3214334 0.3345396 0.3475587 0.3843691 0.3934088 0.4084746 0.4140219 0.4451165 0.4642485 0.4771326 0.5016685 0.5155065 0.5716491 0.5814249 0.8232323 0.8705634 0.8978258 0.9377379 0.9869667 0.9943112 1.0927158 1.1433273 1.1555036 1.1713447 1.1845411 1.1953137 1.2065626 1.2126906 1.2398880 1.2451746 1.3103951 1.3832011 1.3882548 1.4416058 1.4628881 1.5021501 1.5701302 1.6606596 1.6686185 1.7238123 1.7644855 1.7904605 1.8102718 1.8440071 1.8835412 1.9132113 1.9591542 1.9806744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.38000 4729 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855520 -3.3851639 -3.3799456 -3.3795646 -3.3762131 -3.3761310 -2.0033968 -2.0033521 -2.0031698 -2.0031617 -2.0029476 -2.0029342 -2.0023930 -2.0023626 -2.0021919 -2.0020744 -1.4520594 -0.4078341 -0.4030833 -0.3653018 -0.2116803 -0.2021679 0.1957565 0.2059477 0.3211997 0.3347842 0.3473002 0.3848055 0.3933287 0.4095946 0.4130271 0.4464455 0.4625050 0.4779382 0.5010821 0.5128368 0.5696406 0.5808081 0.8228915 0.8764039 0.9055860 0.9267622 0.9891043 0.9954879 1.0909469 1.1465731 1.1549556 1.1780808 1.1870066 1.1929526 1.2047057 1.2118682 1.2342584 1.2442125 1.3117240 1.3922406 1.4051701 1.4295390 1.4582682 1.4998700 1.5676392 1.6631710 1.6708722 1.7344065 1.7770921 1.7908129 1.8030984 1.8403597 1.8787622 1.9107269 1.9542663 1.9721932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.38000 4730 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846267 -3.3845995 -3.3804019 -3.3803748 -3.3766466 -3.3757357 -2.0032824 -2.0032121 -2.0032099 -2.0031726 -2.0031406 -2.0030660 -2.0023036 -2.0022675 -2.0021908 -2.0021481 -1.4593950 -0.4008580 -0.3863517 -0.3557040 -0.2757532 -0.1917662 0.2277702 0.2795828 0.3100374 0.3113917 0.3467007 0.3635453 0.3713760 0.4517574 0.4666129 0.4856924 0.4914614 0.4937805 0.5736438 0.5979637 0.6652946 0.6993741 0.7244182 0.8223010 0.8625021 0.9123418 0.9321438 0.9797552 0.9838027 1.0292245 1.0729953 1.1100009 1.1147865 1.1590362 1.1729587 1.1758855 1.1903994 1.2478163 1.2703656 1.2750138 1.3151755 1.3637635 1.3690229 1.4714427 1.5677996 1.6168540 1.6589721 1.6636639 1.6993941 1.7148009 1.7888010 1.8633401 1.8896085 1.9340478 1.9911417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1167.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.84000 0.38000 4731 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847804 -3.3845943 -3.3804035 -3.3802200 -3.3766639 -3.3757200 -2.0032784 -2.0032165 -2.0032054 -2.0031689 -2.0031476 -2.0030667 -2.0023018 -2.0022749 -2.0021937 -2.0021486 -1.4596448 -0.4021619 -0.3818910 -0.3564408 -0.2793501 -0.1907863 0.2243630 0.2822596 0.3094251 0.3108208 0.3519310 0.3613080 0.3734603 0.4528331 0.4656911 0.4878966 0.4946372 0.4979118 0.5684402 0.6042994 0.6625076 0.7016308 0.7217718 0.8264448 0.8562204 0.9171409 0.9348230 0.9684169 0.9850920 1.0207888 1.0735979 1.1103276 1.1184544 1.1555793 1.1695447 1.1770164 1.1915068 1.2432834 1.2680006 1.2740730 1.3172249 1.3626853 1.3826608 1.4651567 1.5652196 1.6158915 1.6414733 1.6707442 1.6916686 1.7080829 1.7802255 1.8563885 1.8920933 1.9410095 1.9837739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.38000 4732 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849077 -3.3845806 -3.3804142 -3.3800911 -3.3766765 -3.3757080 -2.0032629 -2.0032110 -2.0031836 -2.0031580 -2.0031443 -2.0030753 -2.0022780 -2.0022607 -2.0021849 -2.0021440 -1.4598361 -0.4032545 -0.3774360 -0.3578324 -0.2822164 -0.1900141 0.2216494 0.2842040 0.3086273 0.3109461 0.3554763 0.3595651 0.3757842 0.4539071 0.4645870 0.4896242 0.4970510 0.5020869 0.5630311 0.6112546 0.6574206 0.7016804 0.7224759 0.8285915 0.8543057 0.9212693 0.9390562 0.9555261 0.9823206 1.0184067 1.0729012 1.1050394 1.1302377 1.1525546 1.1671010 1.1749671 1.1951248 1.2387890 1.2665691 1.2733900 1.3174526 1.3594207 1.4038965 1.4583756 1.5643027 1.6077444 1.6256876 1.6725910 1.6807274 1.7128783 1.7786196 1.8475076 1.8980539 1.9445890 1.9768104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1314.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.438 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.38000 4733 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849936 -3.3845710 -3.3804214 -3.3800040 -3.3766850 -3.3756995 -2.0032440 -2.0032109 -2.0031868 -2.0031624 -2.0031373 -2.0030830 -2.0022841 -2.0022556 -2.0021906 -2.0021294 -1.4599654 -0.4040212 -0.3733636 -0.3597449 -0.2842130 -0.1894808 0.2197753 0.2854412 0.3080337 0.3112157 0.3573609 0.3585433 0.3778237 0.4548878 0.4635423 0.4908062 0.4987313 0.5056418 0.5583306 0.6183842 0.6508774 0.7013674 0.7242821 0.8264892 0.8585684 0.9239624 0.9441286 0.9462589 0.9722782 1.0221895 1.0736254 1.0970147 1.1404275 1.1534834 1.1661484 1.1742943 1.1939981 1.2352711 1.2657061 1.2727570 1.3170070 1.3572550 1.4242353 1.4536215 1.5625447 1.5972914 1.6134866 1.6631387 1.6836087 1.7148924 1.7826968 1.8417514 1.8994149 1.9485439 1.9728654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.38000 4734 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850375 -3.3845660 -3.3804255 -3.3799604 -3.3766892 -3.3756955 -2.0032514 -2.0032072 -2.0032006 -2.0031530 -2.0031342 -2.0030766 -2.0022851 -2.0022589 -2.0021837 -2.0021387 -1.4600307 -0.4044142 -0.3704259 -0.3615685 -0.2852377 -0.1892091 0.2188196 0.2860309 0.3077286 0.3114004 0.3574064 0.3588114 0.3790076 0.4555297 0.4628580 0.4914018 0.4996011 0.5077843 0.5554976 0.6241341 0.6451737 0.7012554 0.7255492 0.8241341 0.8631408 0.9245161 0.9416928 0.9507219 0.9615255 1.0257357 1.0762368 1.0894743 1.1450907 1.1545790 1.1680442 1.1771185 1.1882680 1.2335762 1.2653256 1.2721756 1.3166480 1.3561705 1.4356309 1.4536790 1.5582336 1.5935632 1.6043880 1.6583994 1.6858003 1.7145238 1.7870054 1.8393360 1.8974642 1.9538189 1.9704612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.20000 0.40000 4735 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848594 -3.3836026 -3.3814515 -3.3802078 -3.3763143 -3.3760447 -2.0033415 -2.0033332 -2.0031992 -2.0031574 -2.0030266 -2.0029900 -2.0023156 -2.0022905 -2.0021651 -2.0021087 -1.4547833 -0.4220127 -0.3736439 -0.3727095 -0.2273366 -0.2044050 0.2157131 0.2376638 0.3161117 0.3286887 0.3430641 0.3557158 0.3964787 0.4174452 0.4371491 0.4573617 0.4593265 0.4702314 0.5533859 0.5735890 0.6164474 0.6235117 0.7789728 0.8509045 0.8706911 0.9073485 0.9566872 0.9995180 1.0172657 1.0896622 1.1168187 1.1691466 1.1752562 1.1942891 1.1956863 1.2105105 1.2273883 1.2695008 1.2846940 1.3101391 1.3410171 1.3858703 1.4490610 1.4681907 1.4837000 1.6241155 1.6633471 1.7250833 1.7787132 1.7992395 1.8193990 1.8531492 1.9083635 1.9545377 1.9874588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.22000 0.40000 4736 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848940 -3.3839304 -3.3811319 -3.3801796 -3.3762818 -3.3760755 -2.0033458 -2.0033403 -2.0031989 -2.0031646 -2.0030076 -2.0029705 -2.0022978 -2.0022896 -2.0021672 -2.0021032 -1.4543435 -0.4221834 -0.3760553 -0.3715757 -0.2235317 -0.2053025 0.2129327 0.2306205 0.3194564 0.3299819 0.3448832 0.3579698 0.3974055 0.4136256 0.4330557 0.4551709 0.4584909 0.4706039 0.5460455 0.5680485 0.6104376 0.6168243 0.7884769 0.8457833 0.8682246 0.9071215 0.9695719 1.0010245 1.0352670 1.0978645 1.1285195 1.1601643 1.1711429 1.1989162 1.2053248 1.2155275 1.2245599 1.2709076 1.2844931 1.3127884 1.3391454 1.3870352 1.4710463 1.4847273 1.4949265 1.6323145 1.6489143 1.7243411 1.7609350 1.7843990 1.8172773 1.8558821 1.9073843 1.9582690 1.9954402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.24000 0.40000 4737 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849263 -3.3842392 -3.3808313 -3.3801528 -3.3762506 -3.3761044 -2.0033473 -2.0033462 -2.0031994 -2.0031620 -2.0029769 -2.0029517 -2.0022984 -2.0022826 -2.0021640 -2.0020810 -1.4539311 -0.4218431 -0.3791744 -0.3700928 -0.2198672 -0.2062510 0.2108154 0.2240420 0.3223274 0.3300813 0.3462302 0.3616330 0.3975098 0.4105760 0.4292857 0.4521730 0.4595859 0.4709984 0.5385255 0.5613222 0.6034432 0.6119546 0.7992160 0.8415646 0.8622332 0.9149304 0.9759528 1.0057235 1.0551556 1.1048677 1.1384803 1.1477022 1.1641587 1.2031544 1.2086764 1.2202828 1.2327811 1.2726423 1.2857615 1.3155453 1.3309810 1.3947644 1.4866393 1.5035914 1.5099897 1.6255510 1.6534620 1.7168069 1.7419843 1.7722480 1.8179328 1.8598408 1.9059019 1.9646992 1.9979625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.26000 0.40000 4738 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849567 -3.3845253 -3.3805544 -3.3801284 -3.3762223 -3.3761305 -2.0033586 -2.0033496 -2.0031967 -2.0031652 -2.0029630 -2.0029448 -2.0023129 -2.0023024 -2.0021641 -2.0020858 -1.4535523 -0.4210219 -0.3823627 -0.3688721 -0.2163726 -0.2072542 0.2092677 0.2181220 0.3245507 0.3294304 0.3473804 0.3658958 0.3969567 0.4083476 0.4259360 0.4494541 0.4614426 0.4713447 0.5311318 0.5537389 0.5973163 0.6069353 0.8099162 0.8394188 0.8571382 0.9264247 0.9769911 1.0109766 1.0753639 1.1105517 1.1326961 1.1497181 1.1578182 1.2062786 1.2086881 1.2200720 1.2475336 1.2747208 1.2902010 1.3136745 1.3244492 1.4067495 1.4932835 1.5148582 1.5353919 1.6147997 1.6675314 1.7026906 1.7248057 1.7685531 1.8160279 1.8659974 1.9023798 1.9737386 1.9918325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.28000 0.40000 4739 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849841 -3.3847824 -3.3803050 -3.3801061 -3.3761969 -3.3761545 -2.0033678 -2.0033572 -2.0031885 -2.0031678 -2.0029602 -2.0029227 -2.0023363 -2.0023006 -2.0021725 -2.0020846 -1.4532125 -0.4197576 -0.3855890 -0.3679054 -0.2131099 -0.2082814 0.2080711 0.2130835 0.3254193 0.3292999 0.3481675 0.3702009 0.3960851 0.4068924 0.4230553 0.4472090 0.4636423 0.4716520 0.5241088 0.5459185 0.5923150 0.6012970 0.8185641 0.8403634 0.8553864 0.9393869 0.9760103 1.0114121 1.0945110 1.1130938 1.1287649 1.1436336 1.1639896 1.2070351 1.2093781 1.2202427 1.2557559 1.2798450 1.2980830 1.3018650 1.3284165 1.4205895 1.4939320 1.5194089 1.5618899 1.6081454 1.6818686 1.6921723 1.7086512 1.7708039 1.8130242 1.8730533 1.8966161 1.9775807 1.9828536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.40000 4740 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850084 -3.3850080 -3.3800872 -3.3800867 -3.3761750 -3.3761747 -2.0033755 -2.0033514 -2.0031877 -2.0031676 -2.0029461 -2.0029275 -2.0023514 -2.0023441 -2.0021689 -2.0020861 -1.4529166 -0.4180964 -0.3888315 -0.3671668 -0.2103329 -0.2091097 0.2065003 0.2095892 0.3246348 0.3304530 0.3484333 0.3741470 0.3951997 0.4061515 0.4206225 0.4455695 0.4655695 0.4721360 0.5177320 0.5384998 0.5879623 0.5954470 0.8235182 0.8436198 0.8592674 0.9521722 0.9747836 1.0051402 1.1073363 1.1146003 1.1324879 1.1398951 1.1712530 1.2054491 1.2101987 1.2200156 1.2558482 1.2833787 1.2918252 1.3120065 1.3357730 1.4342262 1.4893090 1.5185424 1.5801737 1.6082569 1.6852260 1.6940425 1.7036353 1.7758990 1.8111030 1.8763281 1.8915707 1.9599451 1.9865636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.40000 4741 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851975 -3.3850279 -3.3800707 -3.3799038 -3.3761922 -3.3761557 -2.0033798 -2.0033465 -2.0031811 -2.0031661 -2.0029509 -2.0029246 -2.0023519 -2.0023433 -2.0021728 -2.0020851 -1.4526687 -0.4160923 -0.3920667 -0.3666237 -0.2104689 -0.2073381 0.2037731 0.2083321 0.3234653 0.3319225 0.3481839 0.3774037 0.3944820 0.4061527 0.4185682 0.4446470 0.4663319 0.4732701 0.5123381 0.5319125 0.5833921 0.5905203 0.8254277 0.8483216 0.8681692 0.9610771 0.9753756 0.9948833 1.1033371 1.1237800 1.1413613 1.1444408 1.1767722 1.2029669 1.2104268 1.2190529 1.2525750 1.2709753 1.2979941 1.3288516 1.3462719 1.4452990 1.4804468 1.5144950 1.5778909 1.6235772 1.6803881 1.6973705 1.7201469 1.7821851 1.8108525 1.8700799 1.8920420 1.9414989 1.9827420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.40000 4742 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853484 -3.3850442 -3.3800577 -3.3797589 -3.3762057 -3.3761417 -2.0033846 -2.0033538 -2.0031822 -2.0031681 -2.0029451 -2.0029307 -2.0023724 -2.0023508 -2.0021910 -2.0020855 -1.4524723 -0.4138094 -0.3952631 -0.3662434 -0.2112932 -0.2052159 0.2011670 0.2079362 0.3224705 0.3332940 0.3475534 0.3797539 0.3939625 0.4068853 0.4167809 0.4445051 0.4656379 0.4749698 0.5083272 0.5263694 0.5782583 0.5873490 0.8256690 0.8551488 0.8786922 0.9587184 0.9808173 0.9866929 1.0971253 1.1300462 1.1511390 1.1549557 1.1803748 1.1997324 1.2095982 1.2160006 1.2488311 1.2585376 1.3033730 1.3478774 1.3590723 1.4507315 1.4690913 1.5091409 1.5684112 1.6416226 1.6736998 1.7120868 1.7383307 1.7880270 1.8118600 1.8604439 1.8894219 1.9271003 1.9733414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 779.198 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.40000 4743 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854579 -3.3850555 -3.3800488 -3.3796530 -3.3762158 -3.3761309 -2.0033859 -2.0033626 -2.0031819 -2.0031664 -2.0029440 -2.0029282 -2.0023796 -2.0023527 -2.0021909 -2.0020844 -1.4523301 -0.4113381 -0.3983610 -0.3659956 -0.2119564 -0.2036108 0.1992445 0.2077645 0.3217758 0.3344506 0.3467625 0.3812044 0.3936243 0.4081858 0.4151649 0.4450760 0.4640461 0.4765164 0.5059808 0.5219750 0.5735823 0.5855093 0.8253046 0.8632798 0.8888361 0.9476008 0.9827014 0.9875512 1.0930070 1.1356541 1.1568040 1.1662895 1.1829556 1.1973594 1.2078164 1.2127031 1.2455856 1.2483347 1.3068461 1.3671748 1.3737226 1.4471345 1.4577583 1.5044479 1.5607046 1.6553958 1.6705068 1.7285350 1.7574035 1.7910583 1.8123468 1.8522911 1.8807685 1.9190936 1.9623725 1.9860662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.40000 4744 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855245 -3.3850625 -3.3800432 -3.3795892 -3.3762219 -3.3761241 -2.0033832 -2.0033637 -2.0031776 -2.0031673 -2.0029533 -2.0029340 -2.0023956 -2.0023445 -2.0021931 -2.0020802 -1.4522440 -0.4088854 -0.4011788 -0.3658568 -0.2123812 -0.2026152 0.1980867 0.2076832 0.3213809 0.3352674 0.3460893 0.3819352 0.3934335 0.4096972 0.4136813 0.4459740 0.4623585 0.4774796 0.5051154 0.5189630 0.5703930 0.5845241 0.8249214 0.8703873 0.8977165 0.9349353 0.9836261 0.9893894 1.0915946 1.1418833 1.1556393 1.1742876 1.1871657 1.1959345 1.2050263 1.2108217 1.2396241 1.2448486 1.3089579 1.3818996 1.3906137 1.4346057 1.4492964 1.5014531 1.5565545 1.6622625 1.6713296 1.7428130 1.7728539 1.7920790 1.8097728 1.8469553 1.8737233 1.9138086 1.9536863 1.9753578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.40000 0.40000 4745 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855460 -3.3850651 -3.3800397 -3.3795669 -3.3762234 -3.3761216 -2.0033826 -2.0033505 -2.0031768 -2.0031593 -2.0029579 -2.0029230 -2.0023884 -2.0023206 -2.0021915 -2.0020757 -1.4522151 -0.4074601 -0.4027235 -0.3658122 -0.2125271 -0.2022777 0.1977020 0.2076595 0.3212562 0.3355704 0.3458205 0.3821548 0.3933757 0.4106534 0.4127822 0.4464389 0.4615992 0.4778033 0.5049988 0.5178426 0.5692735 0.5842112 0.8247718 0.8733132 0.9024375 0.9283279 0.9846573 0.9893146 1.0914543 1.1478313 1.1505434 1.1780038 1.1898617 1.1956723 1.2034449 1.2103541 1.2365155 1.2443777 1.3097235 1.3876865 1.4025315 1.4242664 1.4455211 1.5004265 1.5554324 1.6634871 1.6729444 1.7496150 1.7759526 1.7982877 1.8039877 1.8450221 1.8719632 1.9113392 1.9503879 1.9714464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.40000 4746 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845425 -3.3845098 -3.3804944 -3.3804617 -3.3766268 -3.3757540 -2.0032868 -2.0032144 -2.0032126 -2.0031716 -2.0031400 -2.0030646 -2.0023055 -2.0022709 -2.0021902 -2.0021473 -1.4591091 -0.4001656 -0.3902942 -0.3552879 -0.2709560 -0.1934271 0.2320353 0.2755861 0.3103879 0.3128940 0.3407231 0.3658945 0.3696347 0.4504461 0.4677234 0.4831640 0.4883392 0.4899608 0.5787843 0.5924732 0.6640069 0.6958789 0.7289368 0.8186313 0.8684083 0.9060882 0.9286647 0.9720245 0.9999046 1.0404878 1.0715579 1.1121477 1.1194032 1.1583958 1.1712730 1.1781789 1.1963813 1.2521949 1.2730923 1.2744401 1.3130444 1.3571931 1.3728212 1.4705512 1.5683988 1.6074301 1.6642403 1.6668573 1.7020124 1.7313946 1.8048417 1.8621275 1.8936007 1.9273352 1.9888059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.40000 4747 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847127 -3.3845047 -3.3804952 -3.3802903 -3.3766457 -3.3757365 -2.0032804 -2.0032153 -2.0032053 -2.0031735 -2.0031423 -2.0030656 -2.0023028 -2.0022792 -2.0021927 -2.0021457 -1.4593758 -0.4012127 -0.3861986 -0.3560414 -0.2745772 -0.1923981 0.2286392 0.2785926 0.3098658 0.3119560 0.3459785 0.3636133 0.3716777 0.4516571 0.4670908 0.4856133 0.4910966 0.4941830 0.5734196 0.5983840 0.6622685 0.6982858 0.7249589 0.8226722 0.8615589 0.9121612 0.9311991 0.9765538 0.9868542 1.0305773 1.0739244 1.1136500 1.1183392 1.1574483 1.1738345 1.1750563 1.1918876 1.2478882 1.2704421 1.2751082 1.3161280 1.3610472 1.3781028 1.4650110 1.5655568 1.6116878 1.6499651 1.6774595 1.6965084 1.7181144 1.7927059 1.8556027 1.8921834 1.9322499 1.9803126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1056.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.84000 0.40000 4748 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848596 -3.3844894 -3.3805078 -3.3801424 -3.3766610 -3.3757226 -2.0032851 -2.0032190 -2.0031972 -2.0031685 -2.0031462 -2.0030767 -2.0023010 -2.0022685 -2.0021921 -2.0021464 -1.4595882 -0.4023446 -0.3817189 -0.3574495 -0.2775747 -0.1915483 0.2257741 0.2809274 0.3092650 0.3116036 0.3498922 0.3615900 0.3741209 0.4528979 0.4660915 0.4876074 0.4934061 0.4983472 0.5676111 0.6051922 0.6580034 0.6985444 0.7241274 0.8269892 0.8567455 0.9185620 0.9355673 0.9660871 0.9857243 1.0221836 1.0739419 1.1117027 1.1263007 1.1540264 1.1711192 1.1718119 1.1949732 1.2429853 1.2684960 1.2752863 1.3170179 1.3579147 1.3969162 1.4582683 1.5641339 1.6080337 1.6350199 1.6825410 1.6905993 1.7174659 1.7849653 1.8444285 1.8975145 1.9338097 1.9712903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.40000 4749 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849671 -3.3844780 -3.3805169 -3.3800340 -3.3766714 -3.3757123 -2.0032578 -2.0032119 -2.0031870 -2.0031596 -2.0031411 -2.0030870 -2.0022859 -2.0022749 -2.0021912 -2.0021409 -1.4597426 -0.4032455 -0.3773638 -0.3594306 -0.2798170 -0.1909138 0.2236274 0.2825445 0.3087117 0.3115997 0.3525247 0.3600059 0.3764276 0.4541185 0.4649789 0.4890897 0.4952477 0.5019960 0.5621879 0.6126923 0.6514231 0.6983205 0.7250611 0.8272448 0.8585059 0.9248332 0.9406314 0.9534905 0.9793895 1.0220989 1.0735704 1.1047988 1.1382897 1.1533257 1.1672662 1.1705988 1.1955981 1.2389827 1.2671052 1.2756140 1.3167794 1.3550201 1.4174982 1.4534940 1.5620269 1.6004468 1.6225150 1.6704557 1.6968604 1.7223462 1.7832281 1.8368587 1.8986025 1.9348895 1.9664213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.40000 4750 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850316 -3.3844713 -3.3805227 -3.3799685 -3.3766776 -3.3757061 -2.0032510 -2.0032134 -2.0031969 -2.0031693 -2.0031354 -2.0030897 -2.0022940 -2.0022733 -2.0021932 -2.0021402 -1.4598364 -0.4038126 -0.3736720 -0.3616356 -0.2812037 -0.1905222 0.2223036 0.2834854 0.3083494 0.3116805 0.3540729 0.3589372 0.3780661 0.4551086 0.4640442 0.4899916 0.4964438 0.5046281 0.5582089 0.6202402 0.6439284 0.6983024 0.7262172 0.8249177 0.8638901 0.9304368 0.9434327 0.9465919 0.9681873 1.0264324 1.0744390 1.0966800 1.1469220 1.1556066 1.1637900 1.1732450 1.1915401 1.2364685 1.2663249 1.2756030 1.3164077 1.3530867 1.4307123 1.4555436 1.5564585 1.5970018 1.6110764 1.6627405 1.7008233 1.7240667 1.7854601 1.8344529 1.8934072 1.9398367 1.9638007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1188.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.40000 4751 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850535 -3.3844693 -3.3805247 -3.3799472 -3.3766799 -3.3757044 -2.0032587 -2.0032131 -2.0032018 -2.0031752 -2.0031358 -2.0030838 -2.0022927 -2.0022733 -2.0021874 -2.0021411 -1.4598678 -0.4040055 -0.3719591 -0.3628432 -0.2816729 -0.1903899 0.2218565 0.2837914 0.3082243 0.3117197 0.3546097 0.3585314 0.3786571 0.4555128 0.4636578 0.4902927 0.4968551 0.5056126 0.5567188 0.6246233 0.6394704 0.6983401 0.7266987 0.8237510 0.8665920 0.9339349 0.9382998 0.9519587 0.9602631 1.0286335 1.0755158 1.0925937 1.1499035 1.1560296 1.1629331 1.1782667 1.1860857 1.2356664 1.2660910 1.2755439 1.3161955 1.3524253 1.4333137 1.4599416 1.5522478 1.5995364 1.6035863 1.6603618 1.7023357 1.7239731 1.7868617 1.8345747 1.8899905 1.9428993 1.9625962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.20000 0.42000 4752 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3837575 -3.3812995 -3.3802988 -3.3762870 -3.3760705 -2.0033433 -2.0033353 -2.0031973 -2.0031535 -2.0030141 -2.0029753 -2.0022994 -2.0022906 -2.0021513 -2.0021010 -1.4546200 -0.4238047 -0.3727900 -0.3721152 -0.2254647 -0.2052774 0.2155669 0.2338004 0.3189734 0.3290231 0.3436155 0.3553256 0.3985360 0.4149073 0.4361166 0.4563582 0.4587900 0.4689229 0.5506951 0.5735976 0.6144775 0.6211537 0.7785973 0.8498449 0.8728222 0.9055706 0.9618779 1.0099922 1.0231886 1.0881468 1.1197143 1.1636169 1.1686005 1.1968897 1.1990852 1.2118246 1.2215808 1.2650440 1.2840185 1.3105512 1.3455985 1.3820869 1.4701601 1.4783023 1.5001227 1.6257508 1.6493338 1.7240139 1.7571184 1.7882526 1.8054460 1.8572476 1.9037741 1.9677025 1.9953704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.22000 0.42000 4753 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848026 -3.3840762 -3.3809889 -3.3802708 -3.3762555 -3.3761009 -2.0033456 -2.0033435 -2.0032023 -2.0031616 -2.0029841 -2.0029678 -2.0022926 -2.0022809 -2.0021591 -2.0020883 -1.4542142 -0.4235685 -0.3755997 -0.3708904 -0.2218825 -0.2061900 0.2134253 0.2273796 0.3216211 0.3295954 0.3451240 0.3584182 0.3988691 0.4115279 0.4322391 0.4544605 0.4587709 0.4693515 0.5432790 0.5671015 0.6091469 0.6149737 0.7886917 0.8447960 0.8680745 0.9091959 0.9735870 1.0120946 1.0426696 1.0942138 1.1320467 1.1496354 1.1624632 1.2026140 1.2078934 1.2171442 1.2206859 1.2671414 1.2838110 1.3129998 1.3403927 1.3860573 1.4909735 1.4969262 1.5118684 1.6285858 1.6460781 1.7117679 1.7415550 1.7727359 1.8090216 1.8599947 1.9012882 1.9724837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.24000 0.42000 4754 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848338 -3.3843742 -3.3806991 -3.3802455 -3.3762259 -3.3761281 -2.0033480 -2.0033420 -2.0031990 -2.0031614 -2.0029750 -2.0029526 -2.0023124 -2.0022852 -2.0021684 -2.0020837 -1.4538377 -0.4228192 -0.3788241 -0.3696333 -0.2184503 -0.2071388 0.2118709 0.2214560 0.3239399 0.3290244 0.3464700 0.3623047 0.3983967 0.4090290 0.4286928 0.4519199 0.4604398 0.4697775 0.5359252 0.5596894 0.6031552 0.6102339 0.7997022 0.8408520 0.8615951 0.9189705 0.9801729 1.0143801 1.0635925 1.0993472 1.1357664 1.1431470 1.1547735 1.2059984 1.2097798 1.2175846 1.2348118 1.2698342 1.2848984 1.3158012 1.3298125 1.3960448 1.5019515 1.5125825 1.5314277 1.6182704 1.6598412 1.6951165 1.7262053 1.7649657 1.8105949 1.8646003 1.8995845 1.9781861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.26000 0.42000 4755 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848622 -3.3846464 -3.3804354 -3.3802220 -3.3761992 -3.3761534 -2.0033636 -2.0033459 -2.0031918 -2.0031676 -2.0029638 -2.0029283 -2.0023102 -2.0023000 -2.0021666 -2.0020846 -1.4534959 -0.4215913 -0.3821360 -0.3686320 -0.2152761 -0.2080466 0.2107392 0.2162372 0.3257323 0.3280361 0.3475390 0.3663708 0.3974100 0.4073883 0.4255587 0.4496454 0.4626081 0.4702190 0.5289348 0.5519566 0.5977446 0.6053500 0.8104832 0.8390979 0.8568783 0.9311991 0.9823590 1.0144618 1.0841569 1.1028814 1.1280619 1.1419344 1.1570487 1.2082846 1.2093345 1.2184148 1.2488563 1.2732975 1.2890043 1.3126811 1.3236593 1.4089656 1.5051053 1.5200746 1.5552429 1.6106234 1.6721774 1.6870187 1.7091618 1.7644951 1.8100237 1.8708833 1.8970740 1.9834316 1.9907064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.42000 4756 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848885 -3.3848878 -3.3802010 -3.3802008 -3.3761759 -3.3761754 -2.0033786 -2.0033492 -2.0031891 -2.0031673 -2.0029510 -2.0029196 -2.0023352 -2.0023017 -2.0021683 -2.0020839 -1.4531936 -0.4199279 -0.3855068 -0.3678656 -0.2127151 -0.2085910 0.2095202 0.2121998 0.3255272 0.3286395 0.3480948 0.3702110 0.3962954 0.4064884 0.4228572 0.4478140 0.4645442 0.4709177 0.5225987 0.5445679 0.5928163 0.6001839 0.8192739 0.8403674 0.8555923 0.9441011 0.9821622 1.0088674 1.1012767 1.1045020 1.1267464 1.1388460 1.1646744 1.2075456 1.2096850 1.2193397 1.2554974 1.2796282 1.2958852 1.3013729 1.3282913 1.4225528 1.5015300 1.5210130 1.5724063 1.6085207 1.6768638 1.6933284 1.6993870 1.7679060 1.8093700 1.8760495 1.8938140 1.9701977 1.9883962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.42000 4757 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850963 -3.3849100 -3.3801830 -3.3800002 -3.3761950 -3.3761550 -2.0033755 -2.0033524 -2.0031909 -2.0031675 -2.0029569 -2.0029243 -2.0023476 -2.0023201 -2.0021739 -2.0020883 -1.4529352 -0.4178815 -0.3889104 -0.3673015 -0.2118121 -0.2077575 0.2069133 0.2105713 0.3242231 0.3303019 0.3480485 0.3735227 0.3953104 0.4062786 0.4205488 0.4465211 0.4653789 0.4723009 0.5172258 0.5380310 0.5876660 0.5955237 0.8245229 0.8440982 0.8594985 0.9558713 0.9808809 0.9981192 1.1000000 1.1146850 1.1323657 1.1440119 1.1709398 1.2050226 1.2098885 1.2195791 1.2549074 1.2800073 1.2928550 1.3118197 1.3361049 1.4346416 1.4918426 1.5181728 1.5716219 1.6186982 1.6809042 1.6905304 1.7159903 1.7736302 1.8098854 1.8747429 1.8928581 1.9502224 1.9847893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.32000 0.42000 4758 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852665 -3.3849282 -3.3801680 -3.3798358 -3.3762101 -3.3761390 -2.0033855 -2.0033519 -2.0031847 -2.0031714 -2.0029544 -2.0029326 -2.0023566 -2.0023207 -2.0021901 -2.0020835 -1.4527241 -0.4155141 -0.3923138 -0.3669041 -0.2122600 -0.2058811 0.2040848 0.2101019 0.3230402 0.3320153 0.3474603 0.3760873 0.3945500 0.4067689 0.4185437 0.4458291 0.4649322 0.4741783 0.5131408 0.5326233 0.5819394 0.5921323 0.8266431 0.8494837 0.8680232 0.9622664 0.9792423 0.9874821 1.0953654 1.1208994 1.1440686 1.1541998 1.1754346 1.2020509 1.2093649 1.2180865 1.2516610 1.2678086 1.2985738 1.3291480 1.3468661 1.4426420 1.4779990 1.5134538 1.5614709 1.6344399 1.6734355 1.7109902 1.7324992 1.7808660 1.8118686 1.8676430 1.8906737 1.9343260 1.9749624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.34000 0.42000 4759 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3849420 -3.3801575 -3.3797101 -3.3762221 -3.3761263 -2.0033848 -2.0033624 -2.0031858 -2.0031721 -2.0029548 -2.0029303 -2.0023804 -2.0023410 -2.0021930 -2.0020890 -1.4525633 -0.4129088 -0.3956645 -0.3666398 -0.2129031 -0.2041427 0.2018948 0.2098608 0.3221493 0.3336735 0.3464860 0.3778343 0.3940079 0.4078935 0.4167174 0.4457248 0.4637043 0.4758598 0.5105726 0.5284413 0.5763533 0.5899140 0.8270540 0.8565145 0.8782616 0.9549607 0.9806364 0.9833568 1.0922040 1.1267248 1.1545543 1.1639120 1.1792529 1.1991210 1.2083433 1.2147521 1.2480933 1.2561271 1.3030387 1.3484394 1.3600604 1.4438702 1.4617647 1.5086791 1.5520394 1.6482289 1.6707008 1.7315732 1.7500285 1.7877136 1.8138994 1.8595555 1.8811338 1.9263173 1.9635006 1.9965746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.386 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.36000 0.42000 4760 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854850 -3.3849510 -3.3801502 -3.3796247 -3.3762301 -3.3761176 -2.0033824 -2.0033713 -2.0031858 -2.0031698 -2.0029568 -2.0029349 -2.0023976 -2.0023334 -2.0021935 -2.0020904 -1.4524548 -0.4102127 -0.3988408 -0.3664806 -0.2134136 -0.2028897 0.2004394 0.2097115 0.3215731 0.3351447 0.3453882 0.3788509 0.3936620 0.4094551 0.4149741 0.4460549 0.4622481 0.4769670 0.5094240 0.5255116 0.5719273 0.5885659 0.8268815 0.8637974 0.8882834 0.9412177 0.9818964 0.9834577 1.0914716 1.1337897 1.1579159 1.1703133 1.1848293 1.1987255 1.2064110 1.2105866 1.2451974 1.2471306 1.3058138 1.3667670 1.3754885 1.4374006 1.4452494 1.5053346 1.5462021 1.6572323 1.6720337 1.7475329 1.7679818 1.7918756 1.8141323 1.8524787 1.8720269 1.9203478 1.9548756 1.9822366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.42000 4761 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849561 -3.3801469 -3.3795822 -3.3762341 -3.3761135 -2.0033951 -2.0033806 -2.0031878 -2.0031695 -2.0029690 -2.0029376 -2.0023991 -2.0023388 -2.0021959 -2.0020823 -1.4524003 -0.4079234 -0.4013653 -0.3664062 -0.2136892 -0.2022396 0.1997171 0.2096341 0.3212930 0.3361028 0.3445902 0.3792995 0.3934938 0.4111349 0.4133030 0.4464310 0.4612187 0.4774766 0.5091437 0.5239541 0.5694807 0.5879202 0.8266900 0.8686587 0.8961536 0.9301714 0.9825414 0.9834015 1.0919110 1.1424664 1.1516884 1.1753238 1.1899175 1.1999825 1.2030577 1.2081313 1.2404645 1.2448766 1.3072043 1.3786010 1.3918531 1.4239759 1.4352162 1.5036578 1.5437472 1.6607790 1.6748958 1.7591287 1.7742772 1.7992797 1.8098685 1.8474232 1.8701131 1.9141970 1.9507488 1.9736291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.42000 4762 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844507 -3.3844120 -3.3805958 -3.3805567 -3.3766053 -3.3757739 -2.0033004 -2.0032175 -2.0032167 -2.0031688 -2.0031412 -2.0030697 -2.0023218 -2.0022761 -2.0021914 -2.0021492 -1.4588107 -0.4005816 -0.3929453 -0.3548535 -0.2662891 -0.1950197 0.2359987 0.2713651 0.3108713 0.3145251 0.3350940 0.3664651 0.3696845 0.4490191 0.4682711 0.4804130 0.4858604 0.4860609 0.5839263 0.5877417 0.6619393 0.6926072 0.7338065 0.8161013 0.8731147 0.8995310 0.9254873 0.9629263 1.0161670 1.0485608 1.0732047 1.1173981 1.1251426 1.1551403 1.1668845 1.1827256 1.2064629 1.2557931 1.2726108 1.2756808 1.3100757 1.3513684 1.3792295 1.4685945 1.5680706 1.5920075 1.6618291 1.6714862 1.7086090 1.7484408 1.8225909 1.8598650 1.9031627 1.9255502 1.9885142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.42000 4763 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846363 -3.3844077 -3.3805953 -3.3803695 -3.3766259 -3.3757547 -2.0032888 -2.0032178 -2.0032080 -2.0031697 -2.0031402 -2.0030674 -2.0023122 -2.0022713 -2.0021909 -2.0021455 -1.4590899 -0.4004494 -0.3901820 -0.3556171 -0.2698789 -0.1939653 0.2327867 0.2746565 0.3103067 0.3134049 0.3400544 0.3659946 0.3698339 0.4503182 0.4680917 0.4830934 0.4879918 0.4904949 0.5784654 0.5929582 0.6613256 0.6950175 0.7290820 0.8192697 0.8667237 0.9050133 0.9280154 0.9708546 1.0013237 1.0408232 1.0742499 1.1156844 1.1238552 1.1562177 1.1737417 1.1782765 1.1962174 1.2520280 1.2719337 1.2753679 1.3137669 1.3585752 1.3779168 1.4639008 1.5650129 1.6020216 1.6551560 1.6782812 1.7014188 1.7334598 1.8089214 1.8564528 1.8954958 1.9281724 1.9787679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.82000 0.42000 4764 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3843906 -3.3806092 -3.3802027 -3.3766431 -3.3757389 -2.0032825 -2.0032220 -2.0032017 -2.0031725 -2.0031468 -2.0030648 -2.0023032 -2.0022835 -2.0021969 -2.0021458 -1.4593194 -0.4013652 -0.3859963 -0.3570319 -0.2729445 -0.1930581 0.2299030 0.2773671 0.3098221 0.3126757 0.3440453 0.3638744 0.3722395 0.4516793 0.4673496 0.4853537 0.4900185 0.4946918 0.5723411 0.5992460 0.6582975 0.6953090 0.7268858 0.8244170 0.8599983 0.9121221 0.9327132 0.9730860 0.9913097 1.0285584 1.0760171 1.1183200 1.1247673 1.1540984 1.1705684 1.1764972 1.1953560 1.2474257 1.2697411 1.2765058 1.3151562 1.3584744 1.3911714 1.4573018 1.5629643 1.6037450 1.6432814 1.6871366 1.6980585 1.7258718 1.7974649 1.8441961 1.8989644 1.9277424 1.9672338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1012.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.84000 0.42000 4765 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849305 -3.3843770 -3.3806203 -3.3800740 -3.3766558 -3.3757269 -2.0032862 -2.0032157 -2.0031981 -2.0031685 -2.0031430 -2.0030882 -2.0022925 -2.0022811 -2.0021994 -2.0021412 -1.4594951 -0.4023177 -0.3815464 -0.3590469 -0.2753605 -0.1923394 0.2275942 0.2793761 0.3094073 0.3122855 0.3469942 0.3620233 0.3747367 0.4530940 0.4663029 0.4871196 0.4918270 0.4983688 0.5663276 0.6065069 0.6524896 0.6950460 0.7267193 0.8269086 0.8588729 0.9197026 0.9379001 0.9641094 0.9869766 1.0216405 1.0758754 1.1145789 1.1341265 1.1530259 1.1662739 1.1733497 1.1966469 1.2427553 1.2681812 1.2777013 1.3151783 1.3553399 1.4110120 1.4521288 1.5603964 1.6006365 1.6319754 1.6760544 1.7087297 1.7273698 1.7895189 1.8346789 1.9024786 1.9236153 1.9605976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.42000 4766 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850167 -3.3843685 -3.3806277 -3.3799869 -3.3766643 -3.3757188 -2.0032613 -2.0032156 -2.0031947 -2.0031690 -2.0031388 -2.0030925 -2.0022972 -2.0022766 -2.0021924 -2.0021410 -1.4596141 -0.4030242 -0.3774062 -0.3614485 -0.2770268 -0.1918416 0.2259961 0.2806805 0.3091089 0.3121014 0.3489588 0.3606467 0.3767385 0.4544011 0.4652303 0.4883354 0.4932034 0.5012304 0.5613941 0.6144763 0.6446862 0.6950876 0.7273775 0.8252938 0.8638091 0.9271930 0.9432843 0.9532411 0.9767842 1.0244495 1.0751305 1.1069184 1.1450317 1.1554038 1.1624538 1.1720772 1.1945229 1.2396515 1.2671617 1.2786388 1.3148428 1.3527035 1.4258171 1.4543664 1.5544549 1.5984903 1.6208437 1.6660420 1.7149914 1.7321757 1.7856815 1.8324827 1.8952094 1.9260945 1.9577431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 866.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.42000 4767 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850598 -3.3843638 -3.3806315 -3.3799431 -3.3766685 -3.3757147 -2.0032585 -2.0032158 -2.0031935 -2.0031777 -2.0031347 -2.0030811 -2.0022917 -2.0022730 -2.0021838 -2.0021376 -1.4596741 -0.4033933 -0.3744484 -0.3635082 -0.2778766 -0.1915870 0.2251809 0.2813226 0.3089526 0.3120310 0.3499652 0.3598927 0.3778479 0.4552551 0.4644998 0.4889534 0.4939532 0.5028482 0.5585641 0.6220307 0.6369356 0.6952671 0.7279344 0.8233284 0.8687063 0.9331466 0.9450787 0.9497267 0.9652931 1.0289527 1.0745786 1.1010779 1.1522107 1.1570445 1.1597343 1.1762913 1.1883006 1.2380991 1.2666931 1.2790549 1.3146924 1.3512366 1.4293519 1.4640490 1.5468049 1.6017456 1.6102030 1.6610729 1.7182148 1.7336293 1.7844913 1.8355690 1.8858294 1.9307417 1.9561967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.20000 0.44000 4768 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846696 -3.3839072 -3.3811526 -3.3803978 -3.3762595 -3.3760972 -2.0033422 -2.0033390 -2.0031988 -2.0031506 -2.0029936 -2.0029780 -2.0022979 -2.0022814 -2.0021464 -2.0020859 -1.4544902 -0.4252228 -0.3721723 -0.3715613 -0.2239702 -0.2059909 0.2157972 0.2303881 0.3212682 0.3292821 0.3438140 0.3553799 0.4003157 0.4127414 0.4352986 0.4556393 0.4585380 0.4675566 0.5484793 0.5734464 0.6133001 0.6189827 0.7784876 0.8490386 0.8740553 0.9045894 0.9642083 1.0203310 1.0315282 1.0869829 1.1234429 1.1535953 1.1606917 1.2009262 1.2026594 1.2117950 1.2173670 1.2608099 1.2835220 1.3105164 1.3489657 1.3786393 1.4880773 1.4922140 1.5159431 1.6273831 1.6405150 1.7086845 1.7419812 1.7743764 1.7987602 1.8617128 1.8976931 1.9823022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.22000 0.44000 4769 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847015 -3.3842161 -3.3808511 -3.3803710 -3.3762294 -3.3761258 -2.0033410 -2.0033348 -2.0031997 -2.0031585 -2.0029836 -2.0029715 -2.0022931 -2.0022760 -2.0021631 -2.0020871 -1.4541203 -0.4245698 -0.3752651 -0.3703895 -0.2206573 -0.2068674 0.2143179 0.2245431 0.3233010 0.3291026 0.3452947 0.3588861 0.4000135 0.4098984 0.4316421 0.4539480 0.4593956 0.4680588 0.5411626 0.5661966 0.6086927 0.6132619 0.7889124 0.8440948 0.8677385 0.9112831 0.9753518 1.0214441 1.0525552 1.0908571 1.1351600 1.1395692 1.1528497 1.2056807 1.2097237 1.2150107 1.2219207 1.2635906 1.2833781 1.3131158 1.3407382 1.3855630 1.5054248 1.5087343 1.5305577 1.6203227 1.6531246 1.6886523 1.7276302 1.7635166 1.8038255 1.8645581 1.8953751 1.9858316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.24000 0.44000 4770 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847315 -3.3845010 -3.3805742 -3.3803460 -3.3762010 -3.3761523 -2.0033396 -2.0033325 -2.0031920 -2.0031547 -2.0029670 -2.0029361 -2.0022933 -2.0022852 -2.0021600 -2.0020839 -1.4537810 -0.4234056 -0.3786082 -0.3693636 -0.2176011 -0.2076658 0.2133288 0.2192160 0.3251758 0.3279974 0.3466310 0.3627094 0.3989892 0.4080111 0.4283182 0.4518476 0.4614424 0.4686377 0.5341670 0.5584571 0.6033420 0.6088289 0.7999809 0.8404522 0.8613096 0.9221857 0.9824427 1.0206180 1.0735130 1.0937721 1.1291440 1.1400446 1.1505416 1.2080223 1.2106209 1.2156869 1.2373839 1.2670227 1.2846582 1.3160056 1.3287225 1.3972136 1.5135425 1.5183636 1.5500440 1.6134901 1.6624712 1.6822222 1.7097788 1.7605830 1.8061593 1.8693453 1.8945500 1.9881261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.44000 4771 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847589 -3.3847581 -3.3803246 -3.3803240 -3.3761766 -3.3761762 -2.0033647 -2.0033507 -2.0031911 -2.0031695 -2.0029438 -2.0029259 -2.0022989 -2.0022841 -2.0021553 -2.0020878 -1.4534769 -0.4217699 -0.3820573 -0.3685780 -0.2151105 -0.2081085 0.2125458 0.2146867 0.3264481 0.3270003 0.3475301 0.3664213 0.3976590 0.4069459 0.4253845 0.4499914 0.4633918 0.4695420 0.5278053 0.5509395 0.5980457 0.6044569 0.8107081 0.8391031 0.8570876 0.9344026 0.9857872 1.0152568 1.0915038 1.0959840 1.1242622 1.1380464 1.1576977 1.2090548 1.2094819 1.2174930 1.2504547 1.2715205 1.2882726 1.3115769 1.3234640 1.4104325 1.5114994 1.5226287 1.5646413 1.6104423 1.6654093 1.6928040 1.6971163 1.7618349 1.8071022 1.8747499 1.8934652 1.9802199 1.9938598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.28000 0.44000 4772 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849844 -3.3847826 -3.3803049 -3.3801065 -3.3761974 -3.3761545 -2.0033712 -2.0033602 -2.0031922 -2.0031728 -2.0029607 -2.0029284 -2.0023490 -2.0023156 -2.0021738 -2.0020940 -1.4532123 -0.4197125 -0.3855828 -0.3680016 -0.2137800 -0.2076344 0.2101122 0.2127552 0.3249380 0.3287371 0.3478132 0.3697216 0.3963835 0.4065635 0.4228370 0.4485180 0.4643332 0.4711713 0.5223906 0.5442603 0.5924788 0.6003227 0.8196235 0.8406679 0.8562002 0.9461517 0.9865816 1.0044083 1.0928906 1.1077906 1.1249862 1.1432918 1.1643928 1.2070369 1.2093045 1.2189961 1.2555788 1.2786764 1.2934425 1.3015751 1.3282220 1.4231009 1.5016344 1.5219010 1.5648886 1.6154602 1.6780788 1.6828552 1.7145963 1.7659888 1.8086065 1.8766451 1.8927137 1.9601334 1.9880145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.44000 4773 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851742 -3.3848028 -3.3802886 -3.3799231 -3.3762146 -3.3761367 -2.0033810 -2.0033668 -2.0031907 -2.0031755 -2.0029578 -2.0029364 -2.0023528 -2.0023194 -2.0021900 -2.0020925 -1.4529908 -0.4172930 -0.3891496 -0.3675974 -0.2137165 -0.2061669 0.2069730 0.2124028 0.3235808 0.3305464 0.3474622 0.3724074 0.3953388 0.4068339 0.4206153 0.4474802 0.4641336 0.4732627 0.5182051 0.5388026 0.5863359 0.5969688 0.8252578 0.8447649 0.8599673 0.9549851 0.9858734 0.9908228 1.0910750 1.1139764 1.1350471 1.1539783 1.1695747 1.2038878 1.2087382 1.2191612 1.2544588 1.2767971 1.2931608 1.3120782 1.3364744 1.4328272 1.4866276 1.5182151 1.5549780 1.6277971 1.6709937 1.7064636 1.7304336 1.7726994 1.8118398 1.8725280 1.8919393 1.9420419 1.9766247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.32000 0.44000 4774 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853245 -3.3848186 -3.3802757 -3.3797780 -3.3762285 -3.3761215 -2.0033832 -2.0033686 -2.0031882 -2.0031754 -2.0029649 -2.0029339 -2.0023788 -2.0023184 -2.0021950 -2.0020924 -1.4528155 -0.4145886 -0.3927095 -0.3673282 -0.2141895 -0.2044666 0.2045045 0.2121891 0.3225020 0.3324351 0.3465614 0.3743671 0.3945516 0.4077438 0.4186139 0.4468952 0.4632373 0.4751291 0.5154394 0.5347392 0.5800315 0.5945176 0.8277146 0.8505870 0.8679777 0.9554963 0.9808782 0.9844779 1.0900360 1.1186921 1.1476390 1.1645279 1.1739040 1.2007927 1.2077554 1.2174424 1.2512096 1.2648382 1.2985552 1.3296550 1.3476199 1.4367788 1.4686561 1.5133345 1.5445496 1.6406631 1.6684492 1.7325989 1.7443747 1.7810741 1.8158327 1.8654033 1.8838207 1.9332846 1.9630406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.768 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.34000 0.44000 4775 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854335 -3.3848300 -3.3802661 -3.3796722 -3.3762383 -3.3761105 -2.0033813 -2.0033599 -2.0031817 -2.0031693 -2.0029609 -2.0029388 -2.0023796 -2.0023192 -2.0021927 -2.0020876 -1.4526886 -0.4117176 -0.3961694 -0.3671615 -0.2147088 -0.2030498 0.2027677 0.2120164 0.3217374 0.3343500 0.3452788 0.3756292 0.3940050 0.4091862 0.4167110 0.4467109 0.4620738 0.4763994 0.5140195 0.5320654 0.5744317 0.5928577 0.8283891 0.8573493 0.8778691 0.9446435 0.9785647 0.9833739 1.0909526 1.1252301 1.1569599 1.1686350 1.1807306 1.2001830 1.2067657 1.2131246 1.2479957 1.2541664 1.3025386 1.3488043 1.3614793 1.4334533 1.4490904 1.5097354 1.5370996 1.6505351 1.6709462 1.7503941 1.7623094 1.7885381 1.8183558 1.8572560 1.8737543 1.9284287 1.9541038 1.9940144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.36000 0.44000 4776 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848373 -3.3802610 -3.3796079 -3.3762443 -3.3761044 -2.0033823 -2.0033800 -2.0031944 -2.0031703 -2.0029733 -2.0029382 -2.0023965 -2.0023132 -2.0021963 -2.0020767 -1.4526117 -0.4089671 -0.3992644 -0.3670723 -0.2150755 -0.2021364 0.2017429 0.2118919 0.3212840 0.3360357 0.3439455 0.3763022 0.3936808 0.4109622 0.4148156 0.4467633 0.4610696 0.4770667 0.5135250 0.5306222 0.5704983 0.5918944 0.8284391 0.8631214 0.8875096 0.9315485 0.9773551 0.9834346 1.0926040 1.1340714 1.1548523 1.1722473 1.1875552 1.2025649 1.2051264 1.2076248 1.2456717 1.2465440 1.3045742 1.3652254 1.3773701 1.4246607 1.4303506 1.5079379 1.5329740 1.6558024 1.6759243 1.7608879 1.7750930 1.7961385 1.8170562 1.8501580 1.8705851 1.9203966 1.9529252 1.9801156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 862.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.44000 4777 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855223 -3.3848397 -3.3802595 -3.3795873 -3.3762466 -3.3761021 -2.0033914 -2.0033831 -2.0031952 -2.0031697 -2.0029756 -2.0029454 -2.0023967 -2.0023503 -2.0021990 -2.0020875 -1.4525860 -0.4074897 -0.4008552 -0.3670443 -0.2152060 -0.2018225 0.2014048 0.2118459 0.3211336 0.3368106 0.3432852 0.3765079 0.3935709 0.4127405 0.4130258 0.4468207 0.4606713 0.4772536 0.5134405 0.5301818 0.5690687 0.5915757 0.8284062 0.8654366 0.8925648 0.9249635 0.9766808 0.9836182 1.0933899 1.1436526 1.1460140 1.1745208 1.1912172 1.2015232 1.2053160 1.2059684 1.2428583 1.2454448 1.3051528 1.3721868 1.3885871 1.4151963 1.4228167 1.5074070 1.5317859 1.6573327 1.6784790 1.7693576 1.7715957 1.8084821 1.8093849 1.8477772 1.8709887 1.9159197 1.9536372 1.9742424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.44000 4778 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843512 -3.3843055 -3.3807042 -3.3806591 -3.3765825 -3.3757961 -2.0033072 -2.0032357 -2.0032164 -2.0031615 -2.0031380 -2.0030669 -2.0023214 -2.0022773 -2.0022092 -2.0021498 -1.4585046 -0.4031271 -0.3932493 -0.3544072 -0.2618260 -0.1964992 0.2394271 0.2669735 0.3114974 0.3161942 0.3302105 0.3644658 0.3723334 0.4475186 0.4680840 0.4774758 0.4820884 0.4840734 0.5840214 0.5889842 0.6591336 0.6896713 0.7381865 0.8152048 0.8745234 0.8959092 0.9225630 0.9530550 1.0305014 1.0503377 1.0833956 1.1244473 1.1310692 1.1502628 1.1629375 1.1876497 1.2192269 1.2585102 1.2701431 1.2781853 1.3067424 1.3465714 1.3876237 1.4658011 1.5668011 1.5722103 1.6584721 1.6735223 1.7170262 1.7665316 1.8395662 1.8568661 1.9175966 1.9281277 1.9909794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.44000 4779 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843033 -3.3807032 -3.3804578 -3.3766049 -3.3757746 -2.0033076 -2.0032272 -2.0032159 -2.0031739 -2.0031414 -2.0030699 -2.0023207 -2.0022812 -2.0022061 -2.0021473 -1.4587916 -0.4006858 -0.3929842 -0.3551745 -0.2653276 -0.1954467 0.2366108 0.2704985 0.3108374 0.3150187 0.3344997 0.3667153 0.3696636 0.4488517 0.4684726 0.4803562 0.4851758 0.4871314 0.5834998 0.5883408 0.6595529 0.6919561 0.7335231 0.8169771 0.8707423 0.8977051 0.9253352 0.9621522 1.0174607 1.0480674 1.0776736 1.1194924 1.1308647 1.1525607 1.1717067 1.1826125 1.2053669 1.2554801 1.2707235 1.2767695 1.3105724 1.3545580 1.3823980 1.4618431 1.5627596 1.5876770 1.6567639 1.6770954 1.7083741 1.7506418 1.8262697 1.8571003 1.9017706 1.9298193 1.9799038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.44000 4780 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847361 -3.3842844 -3.3807185 -3.3802715 -3.3766232 -3.3757569 -2.0032910 -2.0032227 -2.0032013 -2.0031721 -2.0031408 -2.0030653 -2.0023121 -2.0022863 -2.0021967 -2.0021460 -1.4590338 -0.4005403 -0.3899896 -0.3565867 -0.2684004 -0.1945063 0.2338667 0.2735777 0.3103467 0.3140712 0.3382475 0.3663101 0.3702266 0.4502701 0.4681446 0.4828674 0.4870111 0.4912027 0.5771427 0.5938408 0.6578826 0.6921117 0.7304892 0.8220254 0.8630092 0.9040818 0.9306092 0.9702396 1.0043838 1.0365946 1.0788466 1.1196896 1.1311781 1.1512016 1.1732198 1.1806979 1.1982012 1.2513325 1.2699538 1.2776052 1.3123199 1.3597007 1.3879333 1.4555547 1.5598633 1.5954130 1.6495273 1.6878261 1.7024469 1.7399111 1.8131296 1.8470045 1.8989657 1.9294717 1.9657012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 0.44000 4781 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848842 -3.3842696 -3.3807311 -3.3801231 -3.3766384 -3.3757432 -2.0032859 -2.0032220 -2.0032014 -2.0031688 -2.0031518 -2.0030709 -2.0023171 -2.0022826 -2.0021921 -2.0021340 -1.4592267 -0.4013107 -0.3857577 -0.3586138 -0.2709232 -0.1937232 0.2315246 0.2759932 0.3100170 0.3133465 0.3412698 0.3642801 0.3727899 0.4518122 0.4673233 0.4849202 0.4886413 0.4948840 0.5706495 0.6004855 0.6533306 0.6916195 0.7292993 0.8260708 0.8592173 0.9118703 0.9361828 0.9718163 0.9958072 1.0238187 1.0797474 1.1236188 1.1314769 1.1504511 1.1678254 1.1786565 1.1979861 1.2468209 1.2685788 1.2791075 1.3128833 1.3577778 1.4052580 1.4498389 1.5569218 1.5974952 1.6406131 1.6813482 1.7145070 1.7355028 1.8008012 1.8356096 1.9044962 1.9215027 1.9558098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.44000 4782 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849916 -3.3842583 -3.3807404 -3.3800150 -3.3766488 -3.3757332 -2.0032719 -2.0032199 -2.0031939 -2.0031683 -2.0031446 -2.0030892 -2.0022882 -2.0022699 -2.0021931 -2.0021295 -1.4593671 -0.4020794 -0.3814133 -0.3611171 -0.2727964 -0.1931358 0.2297615 0.2776911 0.3098464 0.3128031 0.3435155 0.3626149 0.3750738 0.4533745 0.4662581 0.4864374 0.4900314 0.4978469 0.5649369 0.6081457 0.6461047 0.6915776 0.7292672 0.8254790 0.8627212 0.9200205 0.9413959 0.9649258 0.9868404 1.0212889 1.0783520 1.1185766 1.1397143 1.1525374 1.1642390 1.1755754 1.1970515 1.2428745 1.2674889 1.2807391 1.3123274 1.3546176 1.4211145 1.4509328 1.5512591 1.5981796 1.6312610 1.6696701 1.7272530 1.7372126 1.7900404 1.8323690 1.9039490 1.9135045 1.9522696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.44000 4783 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850562 -3.3842512 -3.3807461 -3.3799499 -3.3766551 -3.3757269 -2.0032644 -2.0032177 -2.0031985 -2.0031818 -2.0031423 -2.0030837 -2.0022925 -2.0022742 -2.0021851 -2.0021356 -1.4594523 -0.4025922 -0.3776933 -0.3636622 -0.2739481 -0.1927717 0.2286730 0.2786893 0.3097977 0.3124392 0.3449268 0.3615130 0.3766191 0.4546604 0.4652877 0.4873660 0.4909842 0.4998140 0.5609603 0.6164365 0.6375118 0.6918965 0.7295876 0.8229645 0.8689136 0.9272667 0.9463851 0.9576982 0.9735966 1.0270404 1.0755124 1.1121159 1.1461644 1.1585741 1.1620058 1.1752085 1.1919854 1.2407243 1.2669280 1.2817000 1.3119579 1.3523345 1.4253375 1.4638839 1.5422427 1.6013690 1.6210771 1.6616999 1.7327260 1.7414786 1.7826576 1.8379604 1.8883936 1.9181332 1.9507853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.44000 4784 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850779 -3.3842489 -3.3807479 -3.3799284 -3.3766573 -3.3757248 -2.0032652 -2.0032184 -2.0031939 -2.0031801 -2.0031339 -2.0030806 -2.0022993 -2.0022786 -2.0021869 -2.0021403 -1.4594809 -0.4027697 -0.3759957 -0.3649590 -0.2743364 -0.1926485 0.2283044 0.2790202 0.3097925 0.3123052 0.3454144 0.3611214 0.3771654 0.4551884 0.4648696 0.4876775 0.4913221 0.5005127 0.5595218 0.6223701 0.6313804 0.6920752 0.7297477 0.8218178 0.8717907 0.9304410 0.9492752 0.9561858 0.9651827 1.0304631 1.0737482 1.1095279 1.1481662 1.1596452 1.1628114 1.1781175 1.1867815 1.2399741 1.2666218 1.2822816 1.3116403 1.3515327 1.4253460 1.4722662 1.5365764 1.6054038 1.6141024 1.6591622 1.7346023 1.7428619 1.7801423 1.8433979 1.8797580 1.9201580 1.9502796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.20000 0.46000 4785 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845611 -3.3840516 -3.3810100 -3.3805061 -3.3762321 -3.3761233 -2.0033405 -2.0033315 -2.0031965 -2.0031461 -2.0029892 -2.0029756 -2.0023004 -2.0022757 -2.0021442 -2.0020867 -1.4543958 -0.4262487 -0.3717768 -0.3710951 -0.2228806 -0.2065206 0.2163377 0.2275406 0.3229806 0.3293859 0.3438839 0.3556223 0.4017567 0.4110076 0.4347035 0.4551596 0.4585735 0.4662605 0.5468324 0.5732295 0.6128681 0.6170588 0.7785163 0.8484869 0.8746334 0.9041742 0.9649138 1.0278111 1.0420427 1.0869454 1.1269518 1.1436944 1.1514960 1.2049950 1.2054549 1.2097888 1.2160202 1.2572304 1.2833128 1.3106957 1.3511449 1.3759679 1.4966615 1.5110377 1.5322173 1.6197401 1.6473666 1.6834734 1.7292687 1.7644863 1.7960450 1.8658258 1.8920921 1.9952891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 201.705 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.22000 0.46000 4786 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845922 -3.3843487 -3.3807204 -3.3804803 -3.3762030 -3.3761509 -2.0033446 -2.0033319 -2.0031934 -2.0031475 -2.0029841 -2.0029570 -2.0022954 -2.0022948 -2.0021463 -2.0020862 -1.4540634 -0.4251734 -0.3750603 -0.3700886 -0.2199382 -0.2072533 0.2155136 0.2222233 0.3244415 0.3286037 0.3454217 0.3592013 0.4007847 0.4088070 0.4312725 0.4536664 0.4601399 0.4669478 0.5397971 0.5654930 0.6088470 0.6118173 0.7890384 0.8436735 0.8675214 0.9129854 0.9758452 1.0279989 1.0623304 1.0883143 1.1306924 1.1375177 1.1453013 1.2076322 1.2097343 1.2139217 1.2240975 1.2607189 1.2831797 1.3133804 1.3404786 1.3854895 1.5118075 1.5201360 1.5474173 1.6154773 1.6539027 1.6775381 1.7102517 1.7594317 1.8010251 1.8688357 1.8905676 1.9955803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.24000 0.46000 4787 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846208 -3.3846203 -3.3804568 -3.3804561 -3.3761773 -3.3761769 -2.0033561 -2.0033462 -2.0031951 -2.0031664 -2.0029461 -2.0029346 -2.0022969 -2.0022821 -2.0021557 -2.0020898 -1.4537619 -0.4235933 -0.3785339 -0.3692926 -0.2174792 -0.2076726 0.2150831 0.2174199 0.3256892 0.3274138 0.3466585 0.3627738 0.3992664 0.4075584 0.4281596 0.4519672 0.4620745 0.4680321 0.5333674 0.5577621 0.6035341 0.6080866 0.7999863 0.8403768 0.8614511 0.9242459 0.9832662 1.0236665 1.0794061 1.0903265 1.1241508 1.1374807 1.1503974 1.2084826 1.2108541 1.2146959 1.2394540 1.2647332 1.2842399 1.3159117 1.3276471 1.3980533 1.5176021 1.5227267 1.5581128 1.6134551 1.6539860 1.6920907 1.6947767 1.7583721 1.8040032 1.8732613 1.8908122 1.9895556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.26000 0.46000 4788 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848622 -3.3846457 -3.3804353 -3.3802219 -3.3761995 -3.3761533 -2.0033549 -2.0033509 -2.0031907 -2.0031706 -2.0029577 -2.0029245 -2.0023089 -2.0022969 -2.0021647 -2.0020893 -1.4534957 -0.4215549 -0.3821303 -0.3687126 -0.2159200 -0.2073942 0.2132462 0.2148907 0.3253045 0.3277525 0.3473334 0.3660373 0.3976909 0.4070326 0.4254096 0.4504888 0.4631608 0.4698794 0.5278556 0.5507686 0.5977366 0.6046735 0.8105395 0.8394773 0.8577548 0.9356224 0.9870746 1.0136230 1.0834685 1.1014302 1.1215687 1.1422186 1.1575413 1.2083229 1.2093205 1.2172980 1.2518631 1.2696589 1.2878835 1.3102565 1.3233208 1.4110174 1.5090334 1.5245649 1.5578197 1.6142830 1.6692330 1.6801281 1.7139062 1.7603877 1.8066633 1.8763868 1.8916385 1.9711357 1.9935419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.46000 4789 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850708 -3.3846682 -3.3804173 -3.3800209 -3.3762186 -3.3761334 -2.0033758 -2.0033588 -2.0031902 -2.0031691 -2.0029588 -2.0029400 -2.0023317 -2.0023140 -2.0021663 -2.0020929 -1.4532683 -0.4191148 -0.3858134 -0.3683111 -0.2154622 -0.2062508 0.2097797 0.2147880 0.3239515 0.3292892 0.3473476 0.3687841 0.3963198 0.4071231 0.4229891 0.4492992 0.4632205 0.4721958 0.5235267 0.5450297 0.5913731 0.6016248 0.8195122 0.8413643 0.8571905 0.9450772 0.9875186 1.0000530 1.0833154 1.1108740 1.1264485 1.1530194 1.1632067 1.2055778 1.2082862 1.2190864 1.2561112 1.2774467 1.2910123 1.3024346 1.3287250 1.4221387 1.4938272 1.5221071 1.5485419 1.6227671 1.6667463 1.7005413 1.7305834 1.7655966 1.8109980 1.8748772 1.8926011 1.9507634 1.9804209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.30000 0.46000 4790 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852407 -3.3846859 -3.3804026 -3.3798559 -3.3762344 -3.3761169 -2.0033808 -2.0033654 -2.0031890 -2.0031705 -2.0029625 -2.0029373 -2.0023328 -2.0023154 -2.0021828 -2.0020918 -1.4530827 -0.4163449 -0.3895361 -0.3680482 -0.2157108 -0.2046701 0.2070486 0.2146873 0.3227416 0.3311144 0.3467212 0.3708945 0.3952400 0.4078233 0.4208192 0.4484219 0.4626530 0.4742865 0.5205530 0.5408527 0.5846181 0.5991427 0.8255516 0.8456975 0.8607538 0.9494471 0.9828883 0.9897262 1.0849539 1.1142778 1.1391391 1.1649999 1.1674770 1.2024686 1.2071878 1.2192246 1.2545786 1.2737632 1.2928804 1.3129652 1.3373192 1.4286143 1.4751521 1.5164836 1.5385728 1.6339681 1.6642118 1.7294407 1.7433459 1.7737693 1.8170037 1.8691004 1.8882137 1.9391023 1.9641680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.32000 0.46000 4791 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853712 -3.3846997 -3.3803916 -3.3797305 -3.3762467 -3.3761042 -2.0033838 -2.0033707 -2.0031967 -2.0031786 -2.0029700 -2.0029486 -2.0023791 -2.0023232 -2.0021950 -2.0020975 -1.4529414 -0.4133474 -0.3932221 -0.3678872 -0.2161833 -0.2031676 0.2050455 0.2145568 0.3218021 0.3331570 0.3455415 0.3723478 0.3944400 0.4090823 0.4187835 0.4478452 0.4618025 0.4757639 0.5188762 0.5383331 0.5780602 0.5972849 0.8284650 0.8515434 0.8682327 0.9443829 0.9760353 0.9863203 1.0889090 1.1183178 1.1512489 1.1685629 1.1757380 1.2009519 1.2057739 1.2166258 1.2513584 1.2621350 1.2981002 1.3303163 1.3486930 1.4279237 1.4545127 1.5117076 1.5305548 1.6438402 1.6672527 1.7524249 1.7565858 1.7829561 1.8223405 1.8603900 1.8786796 1.9363061 1.9513043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.46000 4792 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854587 -3.3847092 -3.3803836 -3.3796449 -3.3762548 -3.3760957 -2.0033803 -2.0033707 -2.0031934 -2.0031775 -2.0029800 -2.0029386 -2.0023794 -2.0022943 -2.0021955 -2.0020903 -1.4528461 -0.4103170 -0.3966976 -0.3677978 -0.2166051 -0.2020420 0.2037442 0.2144228 0.3211698 0.3352711 0.3439982 0.3732244 0.3939130 0.4107734 0.4167870 0.4475349 0.4609766 0.4765899 0.5181468 0.5372850 0.5726203 0.5960529 0.8294864 0.8574486 0.8777146 0.9323548 0.9726323 0.9849129 1.0934046 1.1255278 1.1560208 1.1695212 1.1833830 1.2023917 1.2058964 1.2116709 1.2485310 1.2525666 1.3014781 1.3485332 1.3630070 1.4207896 1.4333385 1.5103454 1.5245944 1.6501356 1.6745364 1.7595670 1.7744946 1.7922921 1.8242142 1.8521485 1.8737531 1.9279474 1.9526836 1.9922570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.36000 0.46000 4793 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855032 -3.3847137 -3.3803799 -3.3796024 -3.3762585 -3.3760912 -2.0033899 -2.0033713 -2.0031934 -2.0031714 -2.0029736 -2.0029471 -2.0023934 -2.0023003 -2.0021972 -2.0020743 -1.4527982 -0.4078737 -0.3993594 -0.3677585 -0.2168438 -0.2014466 0.2031057 0.2143353 0.3208534 0.3369719 0.3425854 0.3736255 0.3936481 0.4126949 0.4147834 0.4474122 0.4604700 0.4769294 0.5179228 0.5371090 0.5694191 0.5954418 0.8297520 0.8612635 0.8860502 0.9216239 0.9706515 0.9846172 1.0960585 1.1361292 1.1485113 1.1723659 1.1900617 1.2018159 1.2040279 1.2105944 1.2466534 1.2471780 1.3031524 1.3616853 1.3779022 1.4120363 1.4153734 1.5108610 1.5209836 1.6529561 1.6808644 1.7663778 1.7736488 1.8068618 1.8192774 1.8503745 1.8727260 1.9208812 1.9588460 1.9791232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 864.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.46000 4794 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842448 -3.3841931 -3.3808200 -3.3807696 -3.3765579 -3.3758195 -2.0033210 -2.0032412 -2.0032191 -2.0031709 -2.0031416 -2.0030699 -2.0023267 -2.0022895 -2.0022137 -2.0021497 -1.4581955 -0.4068419 -0.3921401 -0.3539567 -0.2576414 -0.1978187 0.2420365 0.2625085 0.3122672 0.3177226 0.3265483 0.3620436 0.3754387 0.4460054 0.4671637 0.4743698 0.4780330 0.4828467 0.5815066 0.5938532 0.6556676 0.6871653 0.7412479 0.8160761 0.8714288 0.8976101 0.9196745 0.9430630 1.0350571 1.0570142 1.0984901 1.1323193 1.1354929 1.1448096 1.1604273 1.1922878 1.2335011 1.2592072 1.2677808 1.2805163 1.3037939 1.3423285 1.3976975 1.4624833 1.5497559 1.5640156 1.6539011 1.6737310 1.7261614 1.7856986 1.8470724 1.8610241 1.9334383 1.9357112 1.9958274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.46000 4795 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844587 -3.3841918 -3.3808178 -3.3805536 -3.3765818 -3.3757969 -2.0033119 -2.0032354 -2.0032181 -2.0031690 -2.0031404 -2.0030676 -2.0023225 -2.0022842 -2.0022131 -2.0021522 -1.4584856 -0.4030425 -0.3934499 -0.3547201 -0.2609972 -0.1967984 0.2398871 0.2661579 0.3114920 0.3166812 0.3297178 0.3646594 0.3723035 0.4473062 0.4680889 0.4774305 0.4818734 0.4848955 0.5847710 0.5884371 0.6569793 0.6892209 0.7374617 0.8162903 0.8718980 0.8929603 0.9231883 0.9524499 1.0318223 1.0507238 1.0876658 1.1250256 1.1366733 1.1492205 1.1687775 1.1873140 1.2179745 1.2580297 1.2681101 1.2788559 1.3071157 1.3502839 1.3899461 1.4590919 1.5559973 1.5727898 1.6553549 1.6756590 1.7165152 1.7691515 1.8419591 1.8572050 1.9115897 1.9362096 1.9846326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.46000 4796 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846616 -3.3841716 -3.3808344 -3.3803490 -3.3766022 -3.3757778 -2.0032981 -2.0032337 -2.0032137 -2.0031692 -2.0031429 -2.0030631 -2.0023142 -2.0022823 -2.0022102 -2.0021500 -1.4587358 -0.4006265 -0.3928972 -0.3561216 -0.2640159 -0.1958525 0.2374668 0.2695923 0.3109179 0.3156469 0.3328536 0.3673324 0.3696529 0.4487044 0.4682604 0.4801726 0.4842843 0.4881076 0.5819284 0.5892769 0.6565849 0.6891086 0.7343739 0.8205749 0.8649653 0.8961941 0.9293178 0.9627335 1.0200379 1.0437072 1.0833856 1.1214941 1.1374120 1.1491410 1.1761288 1.1834406 1.2057143 1.2547403 1.2685484 1.2789269 1.3089696 1.3595825 1.3887061 1.4531161 1.5534451 1.5848770 1.6534391 1.6854170 1.7075287 1.7568718 1.8290703 1.8519533 1.8987509 1.9364766 1.9685696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.46000 4797 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848283 -3.3841545 -3.3808489 -3.3801816 -3.3766189 -3.3757609 -2.0032850 -2.0032229 -2.0031955 -2.0031662 -2.0031500 -2.0030688 -2.0023157 -2.0022841 -2.0021916 -2.0021336 -1.4589416 -0.4004334 -0.3897269 -0.3581452 -0.2665809 -0.1950297 0.2352384 0.2724447 0.3105697 0.3147151 0.3356443 0.3667437 0.3706405 0.4502944 0.4678128 0.4824897 0.4858282 0.4916478 0.5750664 0.5950435 0.6535136 0.6881926 0.7325714 0.8254164 0.8590315 0.9033236 0.9354988 0.9714640 1.0086657 1.0294864 1.0844725 1.1242229 1.1368343 1.1477669 1.1719858 1.1840425 1.2005574 1.2505635 1.2680233 1.2802822 1.3097316 1.3613396 1.4007656 1.4468629 1.5506329 1.5917265 1.6477623 1.6865626 1.7126886 1.7495508 1.8141882 1.8407094 1.8992142 1.9319443 1.9535650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.46000 4798 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849565 -3.3841411 -3.3808600 -3.3800532 -3.3766314 -3.3757491 -2.0032875 -2.0032234 -2.0031981 -2.0031687 -2.0031469 -2.0030825 -2.0023075 -2.0022841 -2.0021992 -2.0021375 -1.4590992 -0.4010482 -0.3855070 -0.3606969 -0.2685926 -0.1943723 0.2334367 0.2745745 0.3104565 0.3138664 0.3379500 0.3648158 0.3731198 0.4520223 0.4669223 0.4843015 0.4870988 0.4946484 0.5687185 0.6020011 0.6473804 0.6878368 0.7319160 0.8258117 0.8605473 0.9116484 0.9409451 0.9735477 0.9987549 1.0195633 1.0834471 1.1291242 1.1343498 1.1485180 1.1684403 1.1811571 1.1990176 1.2464092 1.2672168 1.2821945 1.3092129 1.3583714 1.4166536 1.4460593 1.5459753 1.5957240 1.6408076 1.6746090 1.7300688 1.7468449 1.7982652 1.8352753 1.9028939 1.9181653 1.9474464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.46000 4799 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850425 -3.3841319 -3.3808680 -3.3799668 -3.3766401 -3.3757408 -2.0032704 -2.0032219 -2.0031978 -2.0031694 -2.0031442 -2.0030925 -2.0022979 -2.0022798 -2.0021918 -2.0021343 -1.4592060 -0.4016322 -0.3813926 -0.3635029 -0.2699743 -0.1939146 0.2321854 0.2759696 0.3105583 0.3131205 0.3396335 0.3633826 0.3750245 0.4536674 0.4658672 0.4855437 0.4880792 0.4968016 0.5637879 0.6099666 0.6390766 0.6881732 0.7318624 0.8227860 0.8671227 0.9202653 0.9454211 0.9691444 0.9843899 1.0235142 1.0792129 1.1239678 1.1381513 1.1558423 1.1669608 1.1780899 1.1956302 1.2432849 1.2665907 1.2839849 1.3086209 1.3553523 1.4216276 1.4596340 1.5378020 1.5999243 1.6326054 1.6638077 1.7435900 1.7475267 1.7847427 1.8395771 1.8972030 1.9085267 1.9461999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.46000 4800 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850865 -3.3841273 -3.3808716 -3.3799237 -3.3766443 -3.3757369 -2.0032751 -2.0032213 -2.0031979 -2.0031841 -2.0031445 -2.0030842 -2.0023020 -2.0022809 -2.0021881 -2.0021381 -1.4592598 -0.4019566 -0.3784473 -0.3657556 -0.2706770 -0.1936798 0.2315464 0.2766540 0.3107449 0.3126045 0.3405341 0.3626107 0.3760502 0.4547657 0.4650846 0.4861767 0.4886322 0.4979301 0.5610701 0.6182081 0.6303667 0.6885805 0.7319501 0.8204297 0.8723184 0.9268689 0.9488748 0.9660128 0.9711482 1.0304467 1.0742305 1.1198551 1.1402501 1.1640349 1.1663778 1.1780483 1.1890992 1.2421851 1.2662854 1.2848021 1.3081609 1.3535661 1.4209693 1.4759531 1.5282419 1.6052271 1.6241330 1.6579095 1.7490405 1.7502230 1.7766838 1.8504611 1.8809679 1.9091261 1.9458898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 795.296 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.20000 0.48000 4801 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844446 -3.3841895 -3.3808738 -3.3806222 -3.3762052 -3.3761501 -2.0033430 -2.0033310 -2.0031953 -2.0031486 -2.0029897 -2.0029838 -2.0023077 -2.0022787 -2.0021410 -2.0020916 -1.4543386 -0.4268694 -0.3715552 -0.3707896 -0.2222176 -0.2068472 0.2169909 0.2254888 0.3240779 0.3293447 0.3439343 0.3558418 0.4027687 0.4098098 0.4343413 0.4548925 0.4587761 0.4652546 0.5458095 0.5730480 0.6130494 0.6154842 0.7785769 0.8481691 0.8748374 0.9040552 0.9650023 1.0317606 1.0518973 1.0874236 1.1294699 1.1368377 1.1429285 1.2057792 1.2071266 1.2101386 1.2155344 1.2547003 1.2831340 1.3106424 1.3523715 1.3742595 1.5020550 1.5236972 1.5473735 1.6153030 1.6472521 1.6729912 1.7105366 1.7616027 1.7948112 1.8691352 1.8878347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.22000 0.48000 4802 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844746 -3.3844740 -3.3805972 -3.3805963 -3.3761772 -3.3761766 -2.0033448 -2.0033312 -2.0031931 -2.0031469 -2.0029722 -2.0029391 -2.0023020 -2.0022953 -2.0021413 -2.0020863 -1.4540442 -0.4253708 -0.3749906 -0.3699981 -0.2197851 -0.2072879 0.2165919 0.2208533 0.3248429 0.3283663 0.3454633 0.3592722 0.4011054 0.4083585 0.4311318 0.4536228 0.4605790 0.4664381 0.5392704 0.5651174 0.6091370 0.6110305 0.7890022 0.8435288 0.8675710 0.9140337 0.9757672 1.0308344 1.0668417 1.0877623 1.1262304 1.1373353 1.1430305 1.2081235 1.2095231 1.2137021 1.2255440 1.2590420 1.2831200 1.3132762 1.3400285 1.3857346 1.5142703 1.5253065 1.5544179 1.6165862 1.6435429 1.6902001 1.6931874 1.7580647 1.7998883 1.8719537 1.8875694 1.9987222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.24000 0.48000 4803 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847318 -3.3845013 -3.3805744 -3.3803468 -3.3762019 -3.3761519 -2.0033608 -2.0033482 -2.0031945 -2.0031684 -2.0029721 -2.0029384 -2.0023018 -2.0022911 -2.0021573 -2.0020870 -1.4537809 -0.4233797 -0.3786042 -0.3694229 -0.2180807 -0.2071614 0.2153985 0.2177987 0.3249093 0.3278783 0.3465347 0.3624800 0.3992049 0.4077133 0.4282269 0.4522970 0.4618372 0.4684324 0.5336039 0.5576919 0.6032723 0.6084110 0.7996801 0.8406457 0.8620221 0.9248986 0.9831011 1.0227170 1.0730488 1.0949654 1.1226423 1.1404759 1.1506896 1.2078877 1.2106144 1.2147505 1.2405031 1.2633742 1.2842265 1.3155426 1.3267892 1.3986441 1.5140433 1.5240288 1.5514562 1.6147428 1.6602143 1.6781107 1.7129791 1.7575132 1.8037931 1.8747171 1.8895050 1.9825932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1138.095 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.54000 0.26000 0.48000 4804 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849570 -3.3845247 -3.3805540 -3.3801282 -3.3762224 -3.3761306 -2.0033626 -2.0033489 -2.0031893 -2.0031665 -2.0029592 -2.0029360 -2.0023081 -2.0022843 -2.0021654 -2.0020830 -1.4535520 -0.4209491 -0.3823518 -0.3690333 -0.2173353 -0.2062711 0.2123161 0.2173556 0.3239543 0.3286165 0.3469790 0.3652581 0.3974746 0.4076678 0.4256317 0.4511290 0.4621823 0.4709578 0.5290907 0.5514630 0.5969090 0.6058859 0.8099625 0.8402574 0.8588331 0.9345972 0.9862070 1.0095753 1.0734449 1.1079411 1.1219545 1.1501205 1.1576102 1.2065784 1.2087639 1.2177632 1.2530619 1.2682225 1.2876309 1.3089809 1.3237317 1.4107498 1.4996705 1.5236367 1.5415806 1.6201812 1.6615416 1.6950154 1.7310092 1.7607467 1.8090213 1.8746504 1.8925874 1.9608397 1.9867266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.28000 0.48000 4805 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3845450 -3.3805376 -3.3799449 -3.3762403 -3.3761130 -2.0033778 -2.0033652 -2.0031980 -2.0031801 -2.0029613 -2.0029421 -2.0023280 -2.0023057 -2.0021815 -2.0020873 -1.4533606 -0.4181465 -0.3861884 -0.3687874 -0.2173649 -0.2048372 0.2094637 0.2173366 0.3227445 0.3300613 0.3467514 0.3674737 0.3960500 0.4081829 0.4233045 0.4501387 0.4619431 0.4733018 0.5258863 0.5468810 0.5900123 0.6035889 0.8188747 0.8425380 0.8585135 0.9408189 0.9839487 0.9965394 1.0760737 1.1149315 1.1298229 1.1597646 1.1651743 1.2035755 1.2068022 1.2193208 1.2569168 1.2758978 1.2885995 1.3036135 1.3291934 1.4194761 1.4808519 1.5166498 1.5334758 1.6294729 1.6586521 1.7239321 1.7448243 1.7677832 1.8166213 1.8703421 1.8925711 1.9441782 1.9688407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.30000 0.48000 4806 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852968 -3.3845610 -3.3805249 -3.3797999 -3.3762544 -3.3760983 -2.0033804 -2.0033745 -2.0031982 -2.0031815 -2.0029828 -2.0029398 -2.0023579 -2.0023048 -2.0021872 -2.0020885 -1.4532092 -0.4150628 -0.3900463 -0.3686443 -0.2177616 -0.2033023 0.2072504 0.2172944 0.3216784 0.3319449 0.3458816 0.3690861 0.3949492 0.4092566 0.4211505 0.4493287 0.4614181 0.4750326 0.5239566 0.5442135 0.5828774 0.6016940 0.8252267 0.8469926 0.8618474 0.9404023 0.9762447 0.9892803 1.0827750 1.1168641 1.1432016 1.1651401 1.1735922 1.2011843 1.2051790 1.2189768 1.2552411 1.2706437 1.2920614 1.3142989 1.3380163 1.4217949 1.4598043 1.5087970 1.5276647 1.6386583 1.6615439 1.7479847 1.7575377 1.7773466 1.8248871 1.8622123 1.8858513 1.9412497 1.9508197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.32000 0.48000 4807 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854059 -3.3845723 -3.3805154 -3.3796934 -3.3762645 -3.3760873 -2.0033779 -2.0033687 -2.0031954 -2.0031784 -2.0029854 -2.0029465 -2.0023597 -2.0022928 -2.0021864 -2.0020896 -1.4530997 -0.4118462 -0.3937979 -0.3685690 -0.2182136 -0.2020107 0.2057039 0.2171982 0.3208771 0.3341296 0.3444645 0.3701385 0.3941646 0.4108070 0.4190672 0.4487209 0.4608512 0.4760588 0.5229969 0.5434533 0.5761666 0.6002945 0.8286283 0.8524205 0.8688059 0.9319716 0.9696514 0.9859542 1.0918189 1.1202317 1.1527879 1.1678183 1.1791548 1.2008100 1.2061854 1.2161382 1.2522331 1.2597517 1.2972841 1.3311424 1.3500831 1.4166128 1.4378891 1.5059272 1.5219853 1.6453263 1.6700273 1.7578310 1.7718990 1.7891425 1.8305421 1.8534064 1.8797300 1.9353477 1.9493671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.48000 4808 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854721 -3.3845793 -3.3805096 -3.3796295 -3.3762703 -3.3760807 -2.0033814 -2.0033731 -2.0031933 -2.0031732 -2.0029854 -2.0029481 -2.0023749 -2.0022982 -2.0021871 -2.0020800 -1.4530334 -0.4088607 -0.3970970 -0.3685350 -0.2185436 -0.2011658 0.2047974 0.2170976 0.3203844 0.3363401 0.3427401 0.3707147 0.3936906 0.4126693 0.4169992 0.4483353 0.4604224 0.4765366 0.5225933 0.5440052 0.5709867 0.5994390 0.8300083 0.8569658 0.8774799 0.9204270 0.9656441 0.9846504 1.0988366 1.1277992 1.1507822 1.1696477 1.1860604 1.2001291 1.2059782 1.2144823 1.2494790 1.2520941 1.3001938 1.3473768 1.3642848 1.4073197 1.4168826 1.5073606 1.5166284 1.6489088 1.6803415 1.7625453 1.7724053 1.8043491 1.8295092 1.8520387 1.8767602 1.9271558 1.9602245 1.9912682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.36000 0.48000 4809 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854939 -3.3845814 -3.3805069 -3.3796088 -3.3762723 -3.3760780 -2.0033848 -2.0033600 -2.0031897 -2.0031692 -2.0029735 -2.0029433 -2.0023618 -2.0023091 -2.0021773 -2.0020715 -1.4530113 -0.4073514 -0.3987095 -0.3685255 -0.2186625 -0.2008730 0.2044999 0.2170558 0.3202191 0.3375951 0.3416542 0.3708984 0.3935293 0.4142664 0.4153594 0.4482052 0.4602673 0.4766589 0.5224862 0.5445080 0.5689303 0.5991537 0.8303565 0.8587521 0.8824517 0.9142208 0.9641633 0.9843737 1.1011728 1.1377201 1.1417259 1.1708059 1.1920677 1.2006452 1.2006592 1.2161600 1.2477065 1.2499494 1.3011861 1.3551044 1.3738913 1.4028825 1.4040164 1.5097775 1.5131324 1.6500164 1.6852894 1.7658917 1.7677220 1.8187544 1.8193717 1.8549140 1.8756329 1.9247773 1.9692445 1.9799990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.48000 4810 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841314 -3.3840738 -3.3809414 -3.3808855 -3.3765316 -3.3758440 -2.0033250 -2.0032447 -2.0032190 -2.0031644 -2.0031393 -2.0030681 -2.0023283 -2.0022652 -2.0022047 -2.0021467 -1.4578884 -0.4108017 -0.3905224 -0.3535083 -0.2538089 -0.1989334 0.2434520 0.2582059 0.3131880 0.3187944 0.3246841 0.3594541 0.3787800 0.4445309 0.4656831 0.4711387 0.4739079 0.4818789 0.5803187 0.5984218 0.6516242 0.6851857 0.7424939 0.8181156 0.8674268 0.9024702 0.9162372 0.9339342 1.0305691 1.0709571 1.1150774 1.1364077 1.1390964 1.1409181 1.1615869 1.1970430 1.2462429 1.2562795 1.2700474 1.2829653 1.3016413 1.3389925 1.4089837 1.4594043 1.5259202 1.5598544 1.6481567 1.6735095 1.7361573 1.8060005 1.8430941 1.8739266 1.9400088 1.9562349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 844.534 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.48000 4811 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843583 -3.3840736 -3.3809384 -3.3806571 -3.3765571 -3.3758201 -2.0033229 -2.0032392 -2.0032203 -2.0031656 -2.0031410 -2.0030699 -2.0023274 -2.0022726 -2.0022065 -2.0021497 -1.4581767 -0.4066906 -0.3923810 -0.3542611 -0.2569611 -0.1979762 0.2423501 0.2617132 0.3122850 0.3182029 0.3261987 0.3621821 0.3754126 0.4457445 0.4669926 0.4743392 0.4780749 0.4836112 0.5824371 0.5931708 0.6536893 0.6869143 0.7400998 0.8173049 0.8691744 0.8927876 0.9214963 0.9426055 1.0365989 1.0585496 1.1019033 1.1307326 1.1375632 1.1501908 1.1664379 1.1919831 1.2324392 1.2585492 1.2660085 1.2811787 1.3040270 1.3463319 1.3995076 1.4560613 1.5394708 1.5638295 1.6515933 1.6741758 1.7254060 1.7887555 1.8477573 1.8639090 1.9238236 1.9462390 1.9930994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.48000 4812 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845784 -3.3840521 -3.3809566 -3.3804359 -3.3765792 -3.3757990 -2.0033069 -2.0032360 -2.0032086 -2.0031658 -2.0031469 -2.0030702 -2.0023245 -2.0022731 -2.0022085 -2.0021406 -1.4584301 -0.4028128 -0.3934937 -0.3556446 -0.2598639 -0.1970557 0.2404778 0.2654401 0.3115908 0.3172505 0.3283015 0.3651300 0.3723363 0.4470483 0.4676049 0.4772783 0.4813860 0.4858408 0.5857758 0.5866214 0.6543962 0.6864453 0.7377793 0.8205342 0.8650994 0.8901360 0.9288116 0.9535504 1.0338389 1.0492828 1.0914332 1.1250300 1.1364210 1.1542593 1.1763413 1.1866600 1.2177342 1.2572590 1.2657500 1.2805686 1.3056887 1.3576031 1.3939652 1.4501577 1.5418073 1.5749244 1.6546322 1.6811235 1.7146921 1.7751653 1.8419277 1.8581777 1.9028562 1.9437154 1.9775821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 718.829 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.48000 4813 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847637 -3.3840330 -3.3809727 -3.3802494 -3.3765979 -3.3757813 -2.0032988 -2.0032307 -2.0032023 -2.0031694 -2.0031474 -2.0030658 -2.0023165 -2.0022796 -2.0022093 -2.0021382 -1.4586440 -0.4003981 -0.3926928 -0.3576520 -0.2624070 -0.1962211 0.2385262 0.2687512 0.3111427 0.3162321 0.3304978 0.3680450 0.3696737 0.4485781 0.4675875 0.4798454 0.4833196 0.4888355 0.5794811 0.5904608 0.6528141 0.6849574 0.7360195 0.8255553 0.8579782 0.8953464 0.9357518 0.9653660 1.0237509 1.0368228 1.0896573 1.1233064 1.1362364 1.1540899 1.1768556 1.1868953 1.2070240 1.2537916 1.2662072 1.2814468 1.3062370 1.3646350 1.3986099 1.4433740 1.5408428 1.5845579 1.6530085 1.6899976 1.7098556 1.7659441 1.8269463 1.8499051 1.8949552 1.9408128 1.9593030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.80000 0.48000 4814 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849120 -3.3840176 -3.3809857 -3.3801013 -3.3766128 -3.3757675 -2.0033070 -2.0032274 -2.0032106 -2.0031700 -2.0031488 -2.0030690 -2.0023203 -2.0022702 -2.0022060 -2.0021438 -1.4588147 -0.4001288 -0.3894097 -0.3602180 -0.2644904 -0.1955179 0.2368257 0.2713720 0.3109697 0.3151978 0.3325649 0.3672464 0.3709174 0.4503556 0.4670151 0.4819473 0.4845264 0.4917540 0.5726266 0.5964463 0.6480902 0.6840263 0.7350807 0.8267055 0.8573440 0.9032721 0.9417246 0.9751244 1.0132021 1.0219089 1.0895952 1.1261987 1.1371801 1.1502477 1.1735312 1.1871396 1.2018395 1.2498391 1.2660725 1.2832897 1.3060904 1.3633264 1.4127879 1.4404673 1.5381318 1.5915427 1.6486444 1.6813811 1.7248886 1.7610687 1.8080224 1.8427431 1.8951254 1.9344590 1.9449474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.82000 0.48000 4815 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850192 -3.3840063 -3.3809952 -3.3799936 -3.3766230 -3.3757574 -2.0032893 -2.0032251 -2.0031984 -2.0031686 -2.0031473 -2.0030798 -2.0023055 -2.0022733 -2.0022016 -2.0021357 -1.4589388 -0.4005815 -0.3852866 -0.3631611 -0.2660343 -0.1949856 0.2355374 0.2732251 0.3110927 0.3141689 0.3343058 0.3654897 0.3731183 0.4522447 0.4660513 0.4835007 0.4854197 0.4940107 0.5669193 0.6036421 0.6405965 0.6841599 0.7347583 0.8229593 0.8637495 0.9125942 0.9463103 0.9777962 0.9974857 1.0204051 1.0852838 1.1296159 1.1352729 1.1523369 1.1725672 1.1839365 1.1985259 1.2463858 1.2657621 1.2854890 1.3052475 1.3598413 1.4182984 1.4527318 1.5323456 1.5974153 1.6430923 1.6682654 1.7420139 1.7598592 1.7905356 1.8432016 1.8942485 1.9183354 1.9423165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 0.48000 4816 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850841 -3.3839993 -3.3810012 -3.3799286 -3.3766296 -3.3757502 -2.0032785 -2.0032231 -2.0031948 -2.0031695 -2.0031438 -2.0030801 -2.0023040 -2.0022669 -2.0021791 -2.0021372 -1.4590142 -0.4009841 -0.3816139 -0.3659863 -0.2669818 -0.1946541 0.2347409 0.2743173 0.3114839 0.3132116 0.3354864 0.3643517 0.3745577 0.4538663 0.4650391 0.4844581 0.4860121 0.4953977 0.5631241 0.6117429 0.6317360 0.6847276 0.7347077 0.8191701 0.8704684 0.9221994 0.9490821 0.9737277 0.9833755 1.0283836 1.0777897 1.1281963 1.1343952 1.1626330 1.1720974 1.1811453 1.1931603 1.2444111 1.2655036 1.2871067 1.3047962 1.3571848 1.4167501 1.4734177 1.5228392 1.6035830 1.6360281 1.6586297 1.7529805 1.7612724 1.7779656 1.8529526 1.8885840 1.9033190 1.9429138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.48000 4817 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851070 -3.3839970 -3.3810038 -3.3799077 -3.3766316 -3.3757486 -2.0032890 -2.0032259 -2.0031991 -2.0031946 -2.0031572 -2.0030931 -2.0023171 -2.0022774 -2.0021863 -2.0021369 -1.4590395 -0.4011328 -0.3799419 -0.3673607 -0.2673016 -0.1945417 0.2344713 0.2746718 0.3118865 0.3126131 0.3359062 0.3639516 0.3750558 0.4545517 0.4645660 0.4847689 0.4862284 0.4958588 0.5617850 0.6181128 0.6250081 0.6850073 0.7347143 0.8177239 0.8731725 0.9273075 0.9498154 0.9696582 0.9786650 1.0334687 1.0732062 1.1266921 1.1348135 1.1698862 1.1711590 1.1798063 1.1885736 1.2439294 1.2654230 1.2872593 1.3042751 1.3560698 1.4157974 1.4855178 1.5152608 1.6073669 1.6311664 1.6552692 1.7571393 1.7617083 1.7727836 1.8645203 1.8775408 1.8989057 1.9431497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.030 262.761 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.20000 0.50000 4818 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843208 -3.3843203 -3.3807446 -3.3807440 -3.3761777 -3.3761770 -2.0033309 -2.0033255 -2.0031912 -2.0031390 -2.0029788 -2.0029761 -2.0022928 -2.0022862 -2.0021399 -2.0020884 -1.4543194 -0.4270770 -0.3714832 -0.3706842 -0.2219948 -0.2069575 0.2173216 0.2246899 0.3244687 0.3292991 0.3439584 0.3559268 0.4031554 0.4093592 0.4342205 0.4548046 0.4589032 0.4648618 0.5454653 0.5729815 0.6134149 0.6146599 0.7786058 0.8480658 0.8748820 0.9040392 0.9649850 1.0329859 1.0562152 1.0875813 1.1298768 1.1365370 1.1378183 1.2052335 1.2078406 1.2115671 1.2150168 1.2538201 1.2832428 1.3107598 1.3528431 1.3736853 1.5038651 1.5283898 1.5537187 1.6187021 1.6344252 1.6863564 1.6930972 1.7612430 1.7945700 1.8705688 1.8861353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 642.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.22000 0.50000 4819 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845922 -3.3843487 -3.3807204 -3.3804803 -3.3762030 -3.3761509 -2.0033463 -2.0033301 -2.0031934 -2.0031473 -2.0029840 -2.0029567 -2.0022955 -2.0022947 -2.0021461 -2.0020866 -1.4540633 -0.4251596 -0.3750583 -0.3701210 -0.2201944 -0.2069745 0.2164845 0.2215039 0.3243498 0.3285701 0.3453984 0.3590708 0.4009073 0.4086364 0.4312259 0.4538212 0.4603670 0.4668656 0.5396132 0.5651229 0.6088022 0.6116222 0.7887771 0.8436664 0.8679277 0.9142752 0.9754300 1.0294795 1.0620500 1.0900900 1.1274544 1.1372411 1.1453152 1.2075496 1.2101754 1.2133810 1.2255413 1.2589631 1.2831194 1.3132519 1.3392843 1.3862485 1.5132811 1.5217556 1.5479913 1.6155642 1.6528383 1.6757841 1.7118017 1.7578988 1.7998915 1.8721893 1.8878407 1.9938131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.24000 0.50000 4820 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848338 -3.3843744 -3.3806993 -3.3802456 -3.3762262 -3.3761275 -2.0033543 -2.0033511 -2.0031976 -2.0031701 -2.0029804 -2.0029521 -2.0023122 -2.0022862 -2.0021656 -2.0020824 -1.4538374 -0.4227674 -0.3788164 -0.3697520 -0.2192361 -0.2063021 0.2142983 0.2203178 0.3235936 0.3286052 0.3462899 0.3618581 0.3987796 0.4084854 0.4285066 0.4528295 0.4610161 0.4695404 0.5348683 0.5582526 0.6027313 0.6096248 0.7990896 0.8412752 0.8629726 0.9240278 0.9820258 1.0177224 1.0629041 1.1007249 1.1255192 1.1438207 1.1544368 1.2060192 1.2098909 1.2155875 1.2405671 1.2634204 1.2843818 1.3147431 1.3262242 1.3989073 1.5043318 1.5210517 1.5348254 1.6197966 1.6561070 1.6904150 1.7308113 1.7588596 1.8058208 1.8725097 1.8919026 1.9719425 1.9948362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.26000 0.50000 4821 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850417 -3.3843958 -3.3806809 -3.3800442 -3.3762457 -3.3761082 -2.0033717 -2.0033550 -2.0031968 -2.0031734 -2.0029629 -2.0029525 -2.0023223 -2.0023046 -2.0021668 -2.0020889 -1.4536448 -0.4199631 -0.3827137 -0.3695326 -0.2190715 -0.2050250 0.2116413 0.2201791 0.3224531 0.3294694 0.3465287 0.3641569 0.3969707 0.4088526 0.4260423 0.4518981 0.4611110 0.4721479 0.5314078 0.5529975 0.5960255 0.6076731 0.8090103 0.8414664 0.8602358 0.9313510 0.9831239 1.0032614 1.0650599 1.1150152 1.1249655 1.1514967 1.1645706 1.2036847 1.2075139 1.2186304 1.2538412 1.2674714 1.2872025 1.3075862 1.3241330 1.4094777 1.4856966 1.5147910 1.5270080 1.6278821 1.6527612 1.7185479 1.7456587 1.7647744 1.8145028 1.8697752 1.8954750 1.9505905 1.9765859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.28000 0.50000 4822 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852122 -3.3844134 -3.3806659 -3.3798790 -3.3762617 -3.3760927 -2.0033757 -2.0033661 -2.0031994 -2.0031809 -2.0029780 -2.0029434 -2.0023155 -2.0023049 -2.0021774 -2.0020872 -1.4534878 -0.4168292 -0.3866892 -0.3694191 -0.2193835 -0.2034983 0.2093431 0.2202091 0.3213036 0.3309764 0.3460893 0.3659036 0.3955213 0.4097530 0.4237780 0.4510178 0.4609248 0.4741717 0.5292219 0.5497884 0.5887615 0.6059109 0.8177213 0.8442088 0.8600651 0.9339244 0.9776216 0.9919268 1.0723671 1.1212738 1.1337602 1.1580006 1.1735177 1.2007758 1.2057807 1.2197963 1.2580051 1.2740523 1.2863962 1.3051409 1.3299473 1.4148594 1.4646137 1.5033346 1.5246223 1.6360879 1.6550332 1.7408638 1.7611947 1.7731734 1.8251773 1.8630942 1.8935139 1.9403716 1.9577528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1014.210 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.60000 0.30000 0.50000 4823 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853419 -3.3844273 -3.3806546 -3.3797536 -3.3762739 -3.3760796 -2.0033777 -2.0033720 -2.0031986 -2.0031816 -2.0029886 -2.0029515 -2.0023479 -2.0023061 -2.0021796 -2.0020910 -1.4533683 -0.4134874 -0.3906414 -0.3693717 -0.2198520 -0.2020799 0.2076108 0.2201874 0.3203457 0.3329764 0.3450042 0.3671133 0.3944259 0.4111445 0.4216189 0.4502226 0.4606532 0.4754475 0.5280376 0.5488679 0.5813173 0.6044744 0.8241853 0.8487424 0.8630876 0.9296632 0.9689357 0.9860146 1.0842072 1.1221057 1.1458857 1.1640174 1.1770999 1.1988347 1.2063282 1.2191115 1.2564193 1.2674989 1.2909260 1.3161219 1.3391675 1.4124381 1.4424583 1.4975370 1.5209526 1.6426497 1.6631585 1.7535923 1.7713540 1.7872376 1.8345440 1.8546679 1.8874416 1.9397060 1.9470584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.50000 4824 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854292 -3.3844363 -3.3806466 -3.3796674 -3.3762815 -3.3760703 -2.0033659 -2.0033545 -2.0031917 -2.0031705 -2.0029864 -2.0029443 -2.0023468 -2.0022905 -2.0021778 -2.0020769 -1.4532879 -0.4101801 -0.3943444 -0.3693586 -0.2202629 -0.2010151 0.2064759 0.2201136 0.3196728 0.3352663 0.3433933 0.3678550 0.3936926 0.4129203 0.4194903 0.4496041 0.4604205 0.4760963 0.5274516 0.5500245 0.5744339 0.6034685 0.8279108 0.8534562 0.8693212 0.9199628 0.9622430 0.9833281 1.0972802 1.1245672 1.1501059 1.1676228 1.1809544 1.1977186 1.2081158 1.2180634 1.2535274 1.2580069 1.2960838 1.3318424 1.3514985 1.4037562 1.4206654 1.4975497 1.5167311 1.6464492 1.6758684 1.7603896 1.7695952 1.8019473 1.8391420 1.8521813 1.8833926 1.9327742 1.9576367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.50000 4825 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854732 -3.3844413 -3.3806427 -3.3796252 -3.3762864 -3.3760658 -2.0033832 -2.0033764 -2.0031921 -2.0031786 -2.0029880 -2.0029484 -2.0023624 -2.0022973 -2.0021792 -2.0020904 -1.4532474 -0.4076273 -0.3970920 -0.3693581 -0.2204958 -0.2004493 0.2059181 0.2200504 0.3193262 0.3373566 0.3416658 0.3681998 0.3933204 0.4148368 0.4174470 0.4492510 0.4602845 0.4763245 0.5271940 0.5519537 0.5696320 0.6029490 0.8294434 0.8564298 0.8760263 0.9107469 0.9586028 0.9824125 1.1056585 1.1315588 1.1431873 1.1678396 1.1896511 1.1968270 1.2029882 1.2201582 1.2498867 1.2537475 1.2983095 1.3444353 1.3638232 1.3950875 1.4024546 1.4993536 1.5134257 1.6480400 1.6869483 1.7592211 1.7657440 1.8159516 1.8298355 1.8596240 1.8811928 1.9305607 1.9730392 1.9907062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.50000 4826 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840114 -3.3839482 -3.3810693 -3.3810083 -3.3765038 -3.3758698 -2.0033198 -2.0032509 -2.0032161 -2.0031485 -2.0031415 -2.0030512 -2.0023376 -2.0022798 -2.0022117 -2.0021421 -1.4575880 -0.4146992 -0.3886924 -0.3530695 -0.2503930 -0.1998081 0.2430925 0.2546403 0.3142584 0.3192971 0.3248254 0.3567534 0.3822890 0.4431387 0.4638753 0.4678237 0.4697082 0.4808686 0.5805152 0.6025805 0.6470539 0.6837979 0.7419473 0.8197629 0.8661109 0.9086263 0.9109564 0.9272468 1.0242478 1.0857451 1.1281361 1.1335911 1.1375402 1.1496935 1.1660868 1.2012247 1.2499004 1.2524271 1.2799625 1.2852730 1.3018853 1.3364047 1.4202901 1.4577838 1.5016518 1.5543214 1.6413490 1.6735280 1.7463394 1.8268824 1.8370394 1.8850739 1.9472731 1.9778136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 670.952 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.72000 0.50000 4827 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842501 -3.3839494 -3.3810662 -3.3807678 -3.3765309 -3.3758448 -2.0033254 -2.0032504 -2.0032215 -2.0031595 -2.0031486 -2.0030681 -2.0023352 -2.0022847 -2.0022101 -2.0021464 -1.4578697 -0.4106316 -0.3907570 -0.3538048 -0.2532891 -0.1989411 0.2436566 0.2573785 0.3132216 0.3192094 0.3245550 0.3595433 0.3787336 0.4442119 0.4653752 0.4711155 0.4741084 0.4826302 0.5814436 0.5975933 0.6497755 0.6851123 0.7409821 0.8193239 0.8656979 0.8951737 0.9197762 0.9338357 1.0327138 1.0729610 1.1168948 1.1309990 1.1408096 1.1512600 1.1678393 1.1964586 1.2454633 1.2555254 1.2682055 1.2833428 1.3016472 1.3430964 1.4101474 1.4535052 1.5175661 1.5576407 1.6460046 1.6732804 1.7350677 1.8089127 1.8448323 1.8755650 1.9356156 1.9604104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.74000 0.50000 4828 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844866 -3.3839264 -3.3810858 -3.3805305 -3.3765547 -3.3758220 -2.0033120 -2.0032441 -2.0032133 -2.0031601 -2.0031513 -2.0030657 -2.0023376 -2.0022848 -2.0022109 -2.0021391 -1.4581215 -0.4063935 -0.3924574 -0.3551630 -0.2560157 -0.1980765 0.2426509 0.2611698 0.3123852 0.3185885 0.3251854 0.3625575 0.3754324 0.4453511 0.4662752 0.4742220 0.4780608 0.4844177 0.5835184 0.5911001 0.6514009 0.6842232 0.7399605 0.8218978 0.8634155 0.8869987 0.9287775 0.9440823 1.0382135 1.0601812 1.1026783 1.1264494 1.1359027 1.1611983 1.1753706 1.1908892 1.2320752 1.2577668 1.2633695 1.2824113 1.3027003 1.3545875 1.4021666 1.4472070 1.5250897 1.5666447 1.6528536 1.6769134 1.7232964 1.7939986 1.8473513 1.8672951 1.9126212 1.9508229 1.9914819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.50000 4829 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846904 -3.3839051 -3.3811035 -3.3803259 -3.3765751 -3.3758025 -2.0033005 -2.0032379 -2.0032093 -2.0031637 -2.0031506 -2.0030586 -2.0023237 -2.0022812 -2.0022094 -2.0021368 -1.4583388 -0.4024395 -0.3933816 -0.3571436 -0.2584722 -0.1972601 0.2411606 0.2649216 0.3117894 0.3176522 0.3263738 0.3656232 0.3724581 0.4467362 0.4666251 0.4770142 0.4807876 0.4866861 0.5837573 0.5869846 0.6511666 0.6821011 0.7389417 0.8268812 0.8561260 0.8888464 0.9367258 0.9568062 1.0355974 1.0466447 1.0957620 1.1224213 1.1343355 1.1639634 1.1810233 1.1878830 1.2182957 1.2562823 1.2633573 1.2827328 1.3031375 1.3660686 1.4003738 1.4397442 1.5275203 1.5771011 1.6562204 1.6875554 1.7125658 1.7829940 1.8376844 1.8612949 1.8952139 1.9436727 1.9750553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 857.065 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.78000 0.50000 4830 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848579 -3.3838882 -3.3811183 -3.3801582 -3.3765916 -3.3757867 -2.0033045 -2.0032322 -2.0032126 -2.0031601 -2.0031439 -2.0030643 -2.0023295 -2.0022810 -2.0022090 -2.0021354 -1.4585177 -0.4000015 -0.3923818 -0.3597012 -0.2605615 -0.1965389 0.2397056 0.2681009 0.3114692 0.3165654 0.3278312 0.3685046 0.3698871 0.4484435 0.4664124 0.4793849 0.4822744 0.4892904 0.5765593 0.5917446 0.6479987 0.6803741 0.7382544 0.8286489 0.8533442 0.8956578 0.9434101 0.9703312 1.0273381 1.0297724 1.0957403 1.1204786 1.1361728 1.1601329 1.1789799 1.1909701 1.2083651 1.2529290 1.2640363 1.2841031 1.3030490 1.3687056 1.4100371 1.4347309 1.5275879 1.5859914 1.6547588 1.6888999 1.7173545 1.7760442 1.8186091 1.8535046 1.8905078 1.9384182 1.9578937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.50000 4831 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849855 -3.3838747 -3.3811296 -3.3800302 -3.3766046 -3.3757747 -2.0033013 -2.0032300 -2.0032105 -2.0031588 -2.0031503 -2.0030717 -2.0023221 -2.0022666 -2.0022162 -2.0021281 -1.4586550 -0.3996313 -0.3890628 -0.3627092 -0.2622009 -0.1959555 0.2385121 0.2705049 0.3114479 0.3154164 0.3293197 0.3677905 0.3709703 0.4504242 0.4656781 0.4812433 0.4831144 0.4915552 0.5702341 0.5978840 0.6416581 0.6800170 0.7379885 0.8237080 0.8595231 0.9049378 0.9485532 0.9809473 1.0104237 1.0226422 1.0927556 1.1212784 1.1408821 1.1542403 1.1787102 1.1903520 1.2022593 1.2495484 1.2641345 1.2863431 1.3023318 1.3654891 1.4152967 1.4445618 1.5251021 1.5936168 1.6512783 1.6761914 1.7356919 1.7726480 1.7982817 1.8501191 1.8884068 1.9338255 1.9425675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.82000 0.50000 4832 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850720 -3.3838654 -3.3811373 -3.3799440 -3.3766132 -3.3757665 -2.0032957 -2.0032273 -2.0032074 -2.0031712 -2.0031518 -2.0030668 -2.0023149 -2.0022743 -2.0022075 -2.0021319 -1.4587479 -0.3999202 -0.3851688 -0.3658518 -0.2633272 -0.1955460 0.2376816 0.2720852 0.3117306 0.3142912 0.3305538 0.3662989 0.3727572 0.4524163 0.4646102 0.4825214 0.4836335 0.4931089 0.5655465 0.6051973 0.6332822 0.6805643 0.7379749 0.8180737 0.8672972 0.9160883 0.9514938 0.9812044 0.9961745 1.0260784 1.0843416 1.1218037 1.1419980 1.1588078 1.1787364 1.1873484 1.1966525 1.2471608 1.2641362 1.2885854 1.3013734 1.3618870 1.4125367 1.4663835 1.5188590 1.6009548 1.6469720 1.6625311 1.7504756 1.7715004 1.7833886 1.8553490 1.8852762 1.9159746 1.9411786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.50000 4833 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851168 -3.3838612 -3.3811425 -3.3799017 -3.3766175 -3.3757625 -2.0032965 -2.0032286 -2.0032049 -2.0031939 -2.0031631 -2.0030902 -2.0023235 -2.0022885 -2.0021988 -2.0021417 -1.4587948 -0.4001522 -0.3822882 -0.3682676 -0.2639005 -0.1953352 0.2372573 0.2728583 0.3122531 0.3133227 0.3312571 0.3655052 0.3736960 0.4538225 0.4637029 0.4831603 0.4838947 0.4938696 0.5630503 0.6129795 0.6246757 0.6811114 0.7380126 0.8148291 0.8720360 0.9265857 0.9510510 0.9732540 0.9911506 1.0342679 1.0751560 1.1214509 1.1409912 1.1697146 1.1772919 1.1837107 1.1911433 1.2458759 1.2639331 1.2895161 1.3005044 1.3596022 1.4104052 1.4870166 1.5081599 1.6071563 1.6415405 1.6543083 1.7591338 1.7667010 1.7786801 1.8692603 1.8818150 1.8954115 1.9423986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.22000 0.52000 4834 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847015 -3.3842161 -3.3808510 -3.3803710 -3.3762288 -3.3761251 -2.0033389 -2.0033336 -2.0031953 -2.0031473 -2.0029838 -2.0029706 -2.0022925 -2.0022757 -2.0021417 -2.0020837 -1.4541202 -0.4245423 -0.3752613 -0.3704541 -0.2210997 -0.2063794 0.2156084 0.2237509 0.3231866 0.3289607 0.3452595 0.3586291 0.4002161 0.4096030 0.4315532 0.4542586 0.4597680 0.4679613 0.5408157 0.5655055 0.6084196 0.6130229 0.7883908 0.8440986 0.8685250 0.9137079 0.9747493 1.0240754 1.0523706 1.0929302 1.1337526 1.1358114 1.1525974 1.2056631 1.2108469 1.2133904 1.2248735 1.2604972 1.2832912 1.3130794 1.3383875 1.3870838 1.5073465 1.5122929 1.5318396 1.6201824 1.6513755 1.6867265 1.7300785 1.7602372 1.8015227 1.8693804 1.8915801 1.9836003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 915.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.24000 0.52000 4835 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849269 -3.3842391 -3.3808313 -3.3801528 -3.3762500 -3.3761037 -2.0033557 -2.0033405 -2.0031978 -2.0031528 -2.0029821 -2.0029531 -2.0022997 -2.0022836 -2.0021430 -2.0020785 -1.4539308 -0.4217659 -0.3791635 -0.3702708 -0.2207702 -0.2052688 0.2134576 0.2232884 0.3219779 0.3292838 0.3459894 0.3609909 0.3979919 0.4098468 0.4289968 0.4535581 0.4601776 0.4708066 0.5370695 0.5593888 0.6023683 0.6113207 0.7982727 0.8422704 0.8641762 0.9217293 0.9796143 1.0096200 1.0535308 1.1060584 1.1320127 1.1428233 1.1635495 1.2029713 1.2088136 1.2169219 1.2402983 1.2648557 1.2849005 1.3136247 1.3258904 1.3988649 1.4894617 1.5129000 1.5173618 1.6283954 1.6473513 1.7141205 1.7447693 1.7655311 1.8107949 1.8678121 1.8967163 1.9594730 1.9860496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.26000 0.52000 4836 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851163 -3.3842592 -3.3808146 -3.3799695 -3.3762687 -3.3760862 -2.0033726 -2.0033534 -2.0032039 -2.0031730 -2.0029966 -2.0029548 -2.0023168 -2.0023039 -2.0021756 -2.0020867 -1.4537727 -0.4186152 -0.3832010 -0.3701976 -0.2210007 -0.2037830 0.2112678 0.2233060 0.3207065 0.3303201 0.3460423 0.3628561 0.3961530 0.4105828 0.4266411 0.4527666 0.4603168 0.4731522 0.5346125 0.5552906 0.5954403 0.6097817 0.8077615 0.8430825 0.8618015 0.9262699 0.9777443 0.9951614 1.0598423 1.1220176 1.1304226 1.1497757 1.1732390 1.1998518 1.2065447 1.2193412 1.2542536 1.2677684 1.2869792 1.3063391 1.3248642 1.4069412 1.4685275 1.4983835 1.5179977 1.6358261 1.6490951 1.7340498 1.7633863 1.7722380 1.8231881 1.8629442 1.8994260 1.9410735 1.9671341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.28000 0.52000 4837 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3842744 -3.3808015 -3.3798239 -3.3762827 -3.3760720 -2.0033713 -2.0033635 -2.0031980 -2.0031809 -2.0029913 -2.0029538 -2.0023429 -2.0023052 -2.0021789 -2.0020924 -1.4536477 -0.4151948 -0.3872872 -0.3701909 -0.2214809 -0.2022728 0.2094511 0.2233655 0.3195737 0.3319852 0.3454025 0.3642188 0.3947080 0.4118161 0.4244115 0.4519297 0.4603622 0.4747346 0.5332124 0.5536420 0.5879029 0.6084424 0.8161395 0.8463168 0.8616253 0.9254552 0.9698547 0.9855260 1.0721412 1.1293633 1.1368299 1.1571733 1.1775260 1.1969712 1.2065836 1.2203329 1.2593856 1.2717743 1.2846745 1.3070723 1.3308948 1.4078775 1.4466229 1.4893482 1.5167927 1.6424755 1.6557396 1.7464507 1.7743016 1.7864784 1.8353179 1.8564049 1.8959700 1.9358703 1.9531804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.62000 0.30000 0.52000 4838 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853749 -3.3842861 -3.3807916 -3.3797173 -3.3762934 -3.3760609 -2.0033783 -2.0033613 -2.0031946 -2.0031826 -2.0029945 -2.0029484 -2.0023464 -2.0022908 -2.0021793 -2.0021006 -1.4535574 -0.4116841 -0.3912598 -0.3702141 -0.2219700 -0.2010159 0.2081427 0.2233552 0.3187008 0.3341201 0.3441184 0.3651219 0.3936605 0.4134761 0.4222345 0.4511517 0.4603898 0.4755878 0.5324557 0.5546253 0.5801758 0.6073941 0.8224474 0.8509261 0.8640641 0.9189034 0.9608509 0.9808734 1.0878365 1.1291700 1.1455195 1.1650653 1.1769051 1.1949081 1.2087928 1.2205109 1.2580023 1.2643546 1.2896296 1.3183003 1.3403920 1.4009645 1.4247559 1.4875395 1.5141389 1.6463692 1.6682821 1.7560087 1.7702084 1.8004857 1.8472020 1.8513144 1.8909259 1.9355123 1.9545486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.32000 0.52000 4839 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854413 -3.3842928 -3.3807859 -3.3796529 -3.3762993 -3.3760543 -2.0033789 -2.0033617 -2.0031942 -2.0031761 -2.0029944 -2.0029547 -2.0023480 -2.0022938 -2.0021800 -2.0020917 -1.4535029 -0.4085166 -0.3946990 -0.3702394 -0.2223174 -0.2001948 0.2073656 0.2233042 0.3181549 0.3364183 0.3423880 0.3656278 0.3930245 0.4154099 0.4200814 0.4505924 0.4604101 0.4759490 0.5320414 0.5577819 0.5729835 0.6067295 0.8261046 0.8548712 0.8688627 0.9098764 0.9545753 0.9790133 1.1030927 1.1304630 1.1448102 1.1653748 1.1843830 1.1932052 1.2062817 1.2226788 1.2536314 1.2582317 1.2941496 1.3319500 1.3519935 1.3907122 1.4047121 1.4893355 1.5113576 1.6479524 1.6837227 1.7572541 1.7620700 1.8116370 1.8388870 1.8637748 1.8884868 1.9359245 1.9695412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.34000 0.52000 4840 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854629 -3.3842957 -3.3807838 -3.3796330 -3.3763017 -3.3760519 -2.0033814 -2.0033777 -2.0031928 -2.0031798 -2.0030019 -2.0029525 -2.0023602 -2.0023100 -2.0021826 -2.0020937 -1.4534846 -0.4069899 -0.3963156 -0.3702498 -0.2224418 -0.1999101 0.2071088 0.2232775 0.3179696 0.3378374 0.3411670 0.3657904 0.3928053 0.4169422 0.4184925 0.4503865 0.4604118 0.4760276 0.5319005 0.5605466 0.5688922 0.6065012 0.8272522 0.8563585 0.8720155 0.9051061 0.9523254 0.9785553 1.1103658 1.1355971 1.1369362 1.1646261 1.1905540 1.1946726 1.2002920 1.2243147 1.2505824 1.2569887 1.2955071 1.3389406 1.3591257 1.3854486 1.3938865 1.4905023 1.5100620 1.6483603 1.6922302 1.7487399 1.7639386 1.8249269 1.8254335 1.8685254 1.8893248 1.9364783 1.9879021 1.9909672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 660.773 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.68000 0.52000 4841 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838846 -3.3838171 -3.3812027 -3.3811364 -3.3764750 -3.3758970 -2.0033184 -2.0032624 -2.0032143 -2.0031606 -2.0031309 -2.0030350 -2.0023175 -2.0022516 -2.0022056 -2.0021255 -1.4572993 -0.4184117 -0.3867687 -0.3526472 -0.2474390 -0.2004273 0.2405044 0.2524387 0.3154801 0.3200215 0.3260849 0.3539805 0.3859704 0.4418560 0.4619178 0.4644685 0.4654427 0.4796351 0.5820799 0.6062378 0.6419881 0.6830294 0.7400074 0.8195527 0.8690645 0.9033136 0.9156417 0.9237893 1.0177939 1.0995266 1.1260248 1.1288505 1.1500486 1.1595396 1.1720181 1.2056978 1.2433071 1.2512047 1.2875223 1.2892595 1.3103957 1.3343824 1.4290262 1.4592031 1.4787859 1.5479148 1.6338317 1.6744446 1.7561594 1.8284283 1.8482754 1.8933119 1.9549204 1.9914756 1.9981644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.70000 0.52000 4842 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841355 -3.3838196 -3.3811986 -3.3808850 -3.3765032 -3.3758707 -2.0033236 -2.0032527 -2.0032221 -2.0031571 -2.0031513 -2.0030556 -2.0023373 -2.0022802 -2.0022071 -2.0021422 -1.4575695 -0.4145251 -0.3889063 -0.3533587 -0.2500384 -0.1996657 0.2432369 0.2537422 0.3143046 0.3196261 0.3249294 0.3568004 0.3822410 0.4427597 0.4634540 0.4678003 0.4700728 0.4815871 0.5818373 0.6015990 0.6453105 0.6838633 0.7401487 0.8207515 0.8650076 0.8974825 0.9165306 0.9287719 1.0269067 1.0878472 1.1218817 1.1374007 1.1453950 1.1509586 1.1735082 1.2007765 1.2483665 1.2521365 1.2783165 1.2855555 1.3015971 1.3404859 1.4205677 1.4528230 1.4942676 1.5512358 1.6388296 1.6732247 1.7449386 1.8285094 1.8407150 1.8852949 1.9458350 1.9779037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.52000 4843 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843875 -3.3837951 -3.3812203 -3.3806329 -3.3765287 -3.3758466 -2.0033238 -2.0032502 -2.0032144 -2.0031555 -2.0031518 -2.0030696 -2.0023392 -2.0022871 -2.0022099 -2.0021378 -1.4578148 -0.4103095 -0.3908274 -0.3546844 -0.2525349 -0.1988824 0.2436860 0.2569574 0.3133155 0.3191190 0.3242688 0.3598457 0.3787362 0.4436683 0.4644794 0.4710330 0.4744893 0.4833395 0.5825771 0.5952824 0.6477205 0.6825024 0.7404783 0.8238005 0.8619475 0.8862023 0.9273410 0.9368128 1.0354341 1.0752538 1.1130007 1.1253832 1.1412578 1.1636041 1.1780387 1.1953094 1.2454143 1.2544034 1.2652130 1.2842292 1.3007184 1.3516338 1.4116575 1.4451151 1.5052406 1.5591948 1.6477704 1.6746450 1.7326241 1.8127528 1.8476174 1.8769299 1.9256888 1.9600789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.52000 4844 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846083 -3.3837725 -3.3812398 -3.3804116 -3.3765508 -3.3758253 -2.0033128 -2.0032447 -2.0032134 -2.0031587 -2.0031519 -2.0030646 -2.0023372 -2.0022855 -2.0022103 -2.0021382 -1.4580307 -0.4059555 -0.3923662 -0.3566292 -0.2548432 -0.1981137 0.2429103 0.2609650 0.3125434 0.3183886 0.3241639 0.3629562 0.3755373 0.4448251 0.4650649 0.4740193 0.4779563 0.4851883 0.5844630 0.5880851 0.6486193 0.6797611 0.7406435 0.8291661 0.8544283 0.8841855 0.9376609 0.9479229 1.0390323 1.0616616 1.1029570 1.1193570 1.1374169 1.1719854 1.1836500 1.1898636 1.2323137 1.2567185 1.2605254 1.2838846 1.3006635 1.3652607 1.4059583 1.4364408 1.5114290 1.5694569 1.6566095 1.6814301 1.7202073 1.7999515 1.8455771 1.8713614 1.9016898 1.9472824 1.9910965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.52000 4845 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847944 -3.3837534 -3.3812562 -3.3802247 -3.3765691 -3.3758076 -2.0033091 -2.0032375 -2.0032162 -2.0031529 -2.0031440 -2.0030609 -2.0023328 -2.0022838 -2.0022076 -2.0021342 -1.4582132 -0.4019301 -0.3931153 -0.3591612 -0.2568731 -0.1974033 0.2418470 0.2647320 0.3120058 0.3174529 0.3245816 0.3659209 0.3727281 0.4463498 0.4651580 0.4766397 0.4800736 0.4873524 0.5803645 0.5881205 0.6469834 0.6771301 0.7407416 0.8321363 0.8489823 0.8892415 0.9455837 0.9623684 1.0334999 1.0467418 1.1008642 1.1152652 1.1366578 1.1706102 1.1844937 1.1918788 1.2190858 1.2552250 1.2609792 1.2848427 1.3005373 1.3733871 1.4092099 1.4293847 1.5148002 1.5793843 1.6591282 1.6925880 1.7126952 1.7908803 1.8301417 1.8650085 1.8896806 1.9381852 1.9764160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.52000 4846 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849423 -3.3837379 -3.3812694 -3.3800773 -3.3765842 -3.3757936 -2.0033159 -2.0032349 -2.0032148 -2.0031610 -2.0031481 -2.0030746 -2.0023380 -2.0022841 -2.0022179 -2.0021419 -1.4583588 -0.3994449 -0.3919774 -0.3621894 -0.2585419 -0.1967957 0.2408724 0.2678024 0.3116998 0.3164196 0.3253755 0.3684006 0.3705028 0.4482635 0.4646994 0.4787821 0.4811093 0.4894950 0.5736038 0.5929311 0.6420417 0.6759878 0.7409906 0.8253407 0.8552722 0.8978386 0.9515540 0.9774943 1.0192829 1.0348351 1.1003342 1.1131705 1.1400658 1.1629511 1.1850793 1.1944817 1.2089297 1.2523693 1.2616938 1.2864287 1.2997763 1.3719860 1.4124453 1.4364312 1.5158869 1.5884486 1.6574004 1.6858483 1.7265631 1.7849020 1.8084044 1.8581179 1.8865377 1.9342527 1.9597042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.80000 0.52000 4847 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850497 -3.3837264 -3.3812796 -3.3799697 -3.3765948 -3.3757834 -2.0033007 -2.0032324 -2.0032120 -2.0031645 -2.0031501 -2.0030657 -2.0023209 -2.0022772 -2.0022070 -2.0021314 -1.4584649 -0.3989543 -0.3887250 -0.3655005 -0.2597814 -0.1963305 0.2401302 0.2700083 0.3116109 0.3154356 0.3262827 0.3682843 0.3708636 0.4504331 0.4637302 0.4803745 0.4815888 0.4911463 0.5682105 0.5991280 0.6344772 0.6762597 0.7413856 0.8173269 0.8640215 0.9092817 0.9553372 0.9868529 1.0048004 1.0295984 1.0928598 1.1132936 1.1472202 1.1587105 1.1855782 1.1937436 1.2012646 1.2499513 1.2621341 1.2890728 1.2988580 1.3677562 1.4081384 1.4577062 1.5141804 1.5970484 1.6543432 1.6718853 1.7445222 1.7800464 1.7911025 1.8581793 1.8830474 1.9304095 1.9447437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.52000 4848 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851157 -3.3837201 -3.3812857 -3.3799047 -3.3766015 -3.3757777 -2.0032930 -2.0032296 -2.0032076 -2.0031792 -2.0031639 -2.0030703 -2.0023235 -2.0022814 -2.0022092 -2.0021372 -1.4585294 -0.3990839 -0.3852757 -0.3685598 -0.2605442 -0.1960386 0.2396746 0.2713133 0.3116669 0.3146797 0.3269968 0.3672068 0.3720984 0.4524282 0.4625275 0.4813569 0.4817920 0.4921261 0.5647524 0.6063301 0.6258904 0.6769539 0.7417442 0.8118587 0.8702704 0.9226214 0.9552180 0.9791937 1.0028284 1.0335696 1.0811913 1.1130234 1.1495029 1.1658415 1.1844468 1.1909312 1.1947676 1.2483668 1.2620895 1.2910995 1.2974774 1.3643476 1.4047270 1.4791219 1.5084018 1.6052112 1.6515592 1.6580338 1.7561647 1.7709365 1.7872203 1.8676265 1.8795946 1.9110982 1.9436945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.52000 4849 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851383 -3.3837179 -3.3812882 -3.3798839 -3.3766030 -3.3757760 -2.0032972 -2.0032314 -2.0032074 -2.0031877 -2.0031599 -2.0030870 -2.0023254 -2.0022924 -2.0022072 -2.0021378 -1.4585511 -0.3991695 -0.3836598 -0.3700033 -0.2608015 -0.1959392 0.2395202 0.2717436 0.3117237 0.3143784 0.3272690 0.3668163 0.3725385 0.4533432 0.4618949 0.4816775 0.4818543 0.4924424 0.5635632 0.6117569 0.6199132 0.6772766 0.7418885 0.8099411 0.8724771 0.9312968 0.9515501 0.9741557 1.0027274 1.0389075 1.0741841 1.1128138 1.1493597 1.1756201 1.1797429 1.1875698 1.1931125 1.2480465 1.2620705 1.2919480 1.2967815 1.3630365 1.4035409 1.4941116 1.4992806 1.6095903 1.6497407 1.6517780 1.7626441 1.7636058 1.7876384 1.8759782 1.8853828 1.8912935 1.9446084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.22000 0.54000 4850 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848025 -3.3840761 -3.3809888 -3.3802708 -3.3762549 -3.3761002 -2.0033455 -2.0033401 -2.0031980 -2.0031500 -2.0029842 -2.0029670 -2.0022923 -2.0022800 -2.0021386 -2.0020846 -1.4542140 -0.4235275 -0.3755945 -0.3709871 -0.2224155 -0.2055882 0.2148398 0.2266997 0.3215310 0.3292887 0.3450937 0.3580380 0.3991059 0.4111496 0.4321014 0.4549274 0.4592207 0.4692696 0.5427995 0.5661864 0.6085118 0.6147553 0.7879124 0.8448351 0.8691796 0.9124957 0.9731631 1.0154596 1.0423589 1.0959133 1.1328609 1.1430360 1.1621410 1.2025045 1.2091349 1.2144232 1.2249770 1.2632185 1.2836067 1.3127432 1.3369950 1.3881679 1.4916285 1.5037595 1.5134281 1.6288708 1.6431701 1.7109255 1.7431166 1.7690798 1.8054751 1.8649836 1.8971895 1.9703481 1.9957325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.24000 0.54000 4851 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850101 -3.3840976 -3.3809705 -3.3800698 -3.3762744 -3.3760807 -2.0033556 -2.0033440 -2.0032020 -2.0031626 -2.0030061 -2.0029739 -2.0023196 -2.0023030 -2.0021604 -2.0020928 -1.4540593 -0.4203911 -0.3796342 -0.3709655 -0.2225742 -0.2041720 0.2129679 0.2266018 0.3200208 0.3298782 0.3456612 0.3600141 0.3968590 0.4117380 0.4296865 0.4544381 0.4596196 0.4719505 0.5400586 0.5609723 0.6025105 0.6132688 0.7973270 0.8436130 0.8653963 0.9183504 0.9750879 0.9996943 1.0468524 1.1107762 1.1369455 1.1443095 1.1724147 1.1989768 1.2072991 1.2175376 1.2404937 1.2670044 1.2853285 1.3117190 1.3256945 1.3982693 1.4709140 1.4956346 1.5074739 1.6346921 1.6465392 1.7285299 1.7621368 1.7758694 1.8191114 1.8618156 1.9023223 1.9465968 1.9772761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.26000 0.54000 4852 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851803 -3.3841153 -3.3809549 -3.3799039 -3.3762916 -3.3760642 -2.0033638 -2.0033588 -2.0032016 -2.0031758 -2.0030048 -2.0029639 -2.0023153 -2.0022972 -2.0021762 -2.0021019 -1.4539334 -0.4169317 -0.3837912 -0.3710115 -0.2230687 -0.2026015 0.2112025 0.2267166 0.3186396 0.3311552 0.3455201 0.3615336 0.3950302 0.4128122 0.4274150 0.4537098 0.4599739 0.4738881 0.5384478 0.5581589 0.5954700 0.6120651 0.8063448 0.8450304 0.8632528 0.9200995 0.9702554 0.9860672 1.0582674 1.1259313 1.1382564 1.1500950 1.1781616 1.1952959 1.2067314 1.2199911 1.2546854 1.2687860 1.2864941 1.3055896 1.3259266 1.4026734 1.4498470 1.4828897 1.5086303 1.6417040 1.6518558 1.7386523 1.7785262 1.7867865 1.8334078 1.8575434 1.9037533 1.9328193 1.9614790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.54000 4853 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853095 -3.3841283 -3.3809433 -3.3797786 -3.3763039 -3.3760511 -2.0033671 -2.0033580 -2.0031961 -2.0031775 -2.0029961 -2.0029522 -2.0023399 -2.0023042 -2.0021700 -2.0021007 -1.4538378 -0.4132922 -0.3879383 -0.3710846 -0.2236392 -0.2011787 0.2098000 0.2267938 0.3175172 0.3330216 0.3446683 0.3626108 0.3936278 0.4143403 0.4252131 0.4528927 0.4602979 0.4750144 0.5375492 0.5581341 0.5878057 0.6110835 0.8142615 0.8486978 0.8627905 0.9167694 0.9611308 0.9781116 1.0744194 1.1332935 1.1425007 1.1592900 1.1765157 1.1921631 1.2087547 1.2212914 1.2606847 1.2690747 1.2836937 1.3096419 1.3320918 1.3984804 1.4285337 1.4782551 1.5079895 1.6483981 1.6600869 1.7485087 1.7750715 1.8006607 1.8482489 1.8546052 1.8994458 1.9329370 1.9556491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.54000 4854 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853971 -3.3841372 -3.3809355 -3.3796924 -3.3763118 -3.3760428 -2.0033616 -2.0033552 -2.0031904 -2.0031727 -2.0029963 -2.0029564 -2.0023421 -2.0022930 -2.0021777 -2.0020928 -1.4537735 -0.4097598 -0.3918012 -0.3711524 -0.2241071 -0.2001195 0.2088548 0.2267939 0.3167334 0.3352513 0.3432091 0.3632897 0.3926792 0.4162196 0.4230119 0.4521880 0.4605542 0.4755366 0.5369968 0.5608728 0.5799628 0.6103729 0.8201155 0.8533834 0.8640220 0.9097262 0.9524596 0.9747200 1.0921801 1.1337484 1.1463823 1.1642614 1.1781599 1.1895913 1.2085792 1.2238479 1.2581427 1.2628536 1.2882756 1.3209074 1.3412796 1.3883611 1.4081160 1.4796235 1.5064024 1.6501487 1.6759572 1.7559371 1.7616828 1.8078551 1.8461793 1.8674767 1.8959054 1.9388947 1.9641899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.32000 0.54000 4855 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854410 -3.3841425 -3.3809316 -3.3796507 -3.3763162 -3.3760383 -2.0033706 -2.0033587 -2.0031906 -2.0031744 -2.0030071 -2.0029550 -2.0023565 -2.0023085 -2.0021829 -2.0020950 -1.4537412 -0.4071308 -0.3945934 -0.3711922 -0.2243659 -0.1995577 0.2083835 0.2267680 0.3163315 0.3373189 0.3415581 0.3636159 0.3921899 0.4182350 0.4208829 0.4517760 0.4606899 0.4756974 0.5367013 0.5658794 0.5724588 0.6099976 0.8231588 0.8566692 0.8662012 0.9033875 0.9474823 0.9735779 1.1068490 1.1326174 1.1439227 1.1618353 1.1863194 1.1909075 1.2027494 1.2267347 1.2522546 1.2608868 1.2915642 1.3313585 1.3503949 1.3790711 1.3923112 1.4818504 1.5049877 1.6503688 1.6923798 1.7425876 1.7619607 1.8187624 1.8330400 1.8764923 1.8987539 1.9421393 1.9839113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 849.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.66000 0.54000 4856 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837534 -3.3836805 -3.3813433 -3.3812706 -3.3764453 -3.3759255 -2.0033396 -2.0032737 -2.0032191 -2.0031601 -2.0031264 -2.0030409 -2.0023244 -2.0022637 -2.0022043 -2.0021283 -1.4570267 -0.4218708 -0.3848234 -0.3522483 -0.2449599 -0.2008073 0.2363345 0.2512810 0.3168457 0.3214801 0.3276659 0.3511636 0.3897923 0.4407049 0.4598647 0.4611119 0.4611832 0.4781154 0.5849137 0.6093333 0.6364487 0.6828372 0.7371928 0.8176062 0.8755527 0.8946936 0.9224174 0.9236112 1.0116259 1.1092610 1.1234662 1.1244022 1.1601401 1.1726238 1.1777230 1.2091718 1.2353977 1.2475076 1.2895094 1.2917277 1.3287921 1.3328880 1.4329071 1.4494809 1.4746206 1.5412018 1.6260407 1.6760258 1.7651146 1.8154715 1.8697069 1.8986963 1.9614774 1.9640607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.54000 4857 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836835 -3.3813360 -3.3810082 -3.3764742 -3.3758976 -2.0033168 -2.0032587 -2.0032183 -2.0031483 -2.0031287 -2.0030419 -2.0023213 -2.0022687 -2.0022019 -2.0021312 -1.4572808 -0.4182398 -0.3869566 -0.3529291 -0.2472433 -0.2001461 0.2405671 0.2515250 0.3155380 0.3203538 0.3263095 0.3539932 0.3859112 0.4414118 0.4613672 0.4644216 0.4660384 0.4803028 0.5835824 0.6050963 0.6403650 0.6831661 0.7379927 0.8203171 0.8685028 0.8969563 0.9130585 0.9287079 1.0208190 1.1010999 1.1184455 1.1423610 1.1517336 1.1573009 1.1808414 1.2051885 1.2420527 1.2503881 1.2869572 1.2893487 1.3092989 1.3386901 1.4278436 1.4561403 1.4720268 1.5445519 1.6311439 1.6741410 1.7545251 1.8293734 1.8527513 1.8925541 1.9549659 1.9889608 1.9970875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.54000 4858 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842806 -3.3836581 -3.3813585 -3.3807416 -3.3765010 -3.3758720 -2.0033208 -2.0032522 -2.0032095 -2.0031504 -2.0031356 -2.0030514 -2.0023277 -2.0022639 -2.0022013 -2.0021258 -1.4575148 -0.4141919 -0.3889602 -0.3542164 -0.2494699 -0.1994558 0.2431167 0.2533097 0.3143908 0.3192245 0.3252272 0.3570418 0.3822223 0.4420505 0.4624122 0.4677551 0.4708258 0.4822127 0.5829766 0.5990557 0.6434955 0.6812867 0.7393398 0.8246860 0.8634623 0.8864740 0.9208860 0.9359264 1.0306033 1.0899296 1.1131086 1.1345366 1.1485439 1.1610354 1.1848908 1.1999691 1.2474164 1.2520777 1.2753484 1.2863165 1.3010115 1.3491733 1.4205145 1.4460269 1.4839921 1.5519270 1.6402971 1.6743708 1.7423939 1.8281859 1.8485369 1.8848683 1.9389742 1.9725515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.54000 4859 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845176 -3.3836340 -3.3813798 -3.3805046 -3.3765249 -3.3758491 -2.0033118 -2.0032475 -2.0032113 -2.0031512 -2.0031435 -2.0030436 -2.0023255 -2.0022746 -2.0022061 -2.0021268 -1.4577244 -0.4098408 -0.3907298 -0.3561175 -0.2515763 -0.1987572 0.2435492 0.2569875 0.3134262 0.3181077 0.3244246 0.3601726 0.3788070 0.4429114 0.4631217 0.4709063 0.4748724 0.4839910 0.5833990 0.5919442 0.6453189 0.6779776 0.7407027 0.8310144 0.8551635 0.8811670 0.9339670 0.9439559 1.0379731 1.0774037 1.1070812 1.1203261 1.1437171 1.1742717 1.1885138 1.1939832 1.2461439 1.2533217 1.2616402 1.2852408 1.2995479 1.3633497 1.4134224 1.4348709 1.4936499 1.5618335 1.6527901 1.6772717 1.7295418 1.8157721 1.8511844 1.8787652 1.9139993 1.9537383 1.9991548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.54000 4860 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847217 -3.3836137 -3.3813984 -3.3803004 -3.3765451 -3.3758298 -2.0033116 -2.0032432 -2.0032093 -2.0031442 -2.0031393 -2.0030605 -2.0023282 -2.0022623 -2.0022043 -2.0021272 -1.4579057 -0.4053858 -0.3921055 -0.3586103 -0.2534854 -0.1980852 0.2430621 0.2612051 0.3125989 0.3171285 0.3238980 0.3631977 0.3757623 0.4441572 0.4634202 0.4737386 0.4777030 0.4858608 0.5833481 0.5862859 0.6450341 0.6744867 0.7418730 0.8373453 0.8450548 0.8841577 0.9467966 0.9543799 1.0377503 1.0635829 1.1031288 1.1130363 1.1405593 1.1787740 1.1898174 1.1926452 1.2328272 1.2556660 1.2577688 1.2852827 1.2989534 1.3761809 1.4109060 1.4255505 1.5004458 1.5722251 1.6614208 1.6873612 1.7174288 1.8048990 1.8417748 1.8754376 1.8929076 1.9403703 1.9893509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1036.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.76000 0.54000 4861 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835963 -3.3814139 -3.3801330 -3.3765618 -3.3758141 -2.0033186 -2.0032398 -2.0032188 -2.0031511 -2.0031436 -2.0030617 -2.0023280 -2.0022698 -2.0022067 -2.0021324 -1.4580551 -0.4012984 -0.3926973 -0.3616280 -0.2551187 -0.1974807 0.2424113 0.2650250 0.3118215 0.3164228 0.3236667 0.3658840 0.3731894 0.4458633 0.4632092 0.4761490 0.4792243 0.4878106 0.5768731 0.5889888 0.6416094 0.6723504 0.7430222 0.8281751 0.8518436 0.8916263 0.9547276 0.9701072 1.0269118 1.0509203 1.1042133 1.1085358 1.1402541 1.1721429 1.1913820 1.1958892 1.2196376 1.2545579 1.2585293 1.2865427 1.2982215 1.3787114 1.4094064 1.4300814 1.5051163 1.5821872 1.6621611 1.6945426 1.7170746 1.7962557 1.8213117 1.8650362 1.8895356 1.9331879 1.9771417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.54000 4862 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850177 -3.3835828 -3.3814256 -3.3800054 -3.3765747 -3.3758025 -2.0033088 -2.0032368 -2.0032148 -2.0031594 -2.0031499 -2.0030732 -2.0023253 -2.0022637 -2.0022202 -2.0021309 -1.4581697 -0.3987475 -0.3914958 -0.3650199 -0.2564070 -0.1969851 0.2418569 0.2680343 0.3110755 0.3160230 0.3237059 0.3678757 0.3713547 0.4479936 0.4624128 0.4780382 0.4798416 0.4894965 0.5709736 0.5937730 0.6351101 0.6720492 0.7442645 0.8173907 0.8615683 0.9025452 0.9596705 0.9861908 1.0108063 1.0417512 1.1019179 1.1050109 1.1455059 1.1653934 1.1925591 1.1974639 1.2090684 1.2525139 1.2594478 1.2885405 1.2971222 1.3747629 1.4032229 1.4496967 1.5078080 1.5918484 1.6594372 1.6840177 1.7354957 1.7879729 1.8014022 1.8588507 1.8878560 1.9325766 1.9607371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 792.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.54000 4863 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851051 -3.3835743 -3.3814337 -3.3799194 -3.3765834 -3.3757944 -2.0033127 -2.0032354 -2.0032121 -2.0031747 -2.0031630 -2.0030675 -2.0023199 -2.0022658 -2.0022151 -2.0021291 -1.4582475 -0.3981231 -0.3884579 -0.3684424 -0.2572959 -0.1966334 0.2414764 0.2700665 0.3104651 0.3158347 0.3239000 0.3683751 0.3709772 0.4503144 0.4611125 0.4793418 0.4800105 0.4906428 0.5667467 0.5998826 0.6269672 0.6726834 0.7454435 0.8092875 0.8689911 0.9165670 0.9611844 0.9864318 1.0081359 1.0376066 1.0900604 1.1045399 1.1544287 1.1640714 1.1917500 1.1970978 1.1998908 1.2509970 1.2597765 1.2908847 1.2957819 1.3701386 1.3985645 1.4699185 1.5083179 1.6014236 1.6554811 1.6704301 1.7511423 1.7754880 1.7944964 1.8603755 1.8857700 1.9268068 1.9487021 1.9992686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.54000 4864 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851492 -3.3835698 -3.3814377 -3.3798765 -3.3765883 -3.3757903 -2.0033084 -2.0032336 -2.0032135 -2.0031849 -2.0031693 -2.0030681 -2.0023191 -2.0022854 -2.0022244 -2.0021332 -1.4582867 -0.3981113 -0.3857951 -0.3709977 -0.2577491 -0.1964510 0.2412859 0.2710817 0.3101190 0.3157605 0.3240734 0.3679786 0.3714332 0.4521530 0.4598294 0.4799999 0.4800293 0.4911955 0.5645587 0.6063104 0.6192666 0.6732595 0.7462021 0.8049124 0.8728786 0.9311954 0.9556333 0.9777953 1.0140962 1.0409105 1.0777564 1.1040575 1.1572114 1.1728412 1.1858962 1.1942833 1.1970335 1.2502227 1.2597452 1.2927362 1.2945085 1.3673662 1.3962584 1.4838428 1.5066956 1.6095401 1.6513613 1.6604905 1.7594924 1.7660014 1.7945455 1.8660958 1.8895959 1.9074440 1.9488491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.22000 0.56000 4865 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848940 -3.3839302 -3.3811325 -3.3801796 -3.3762807 -3.3760753 -2.0033459 -2.0033408 -2.0031990 -2.0031544 -2.0030083 -2.0029719 -2.0023045 -2.0022928 -2.0021507 -2.0020888 -1.4543433 -0.4221295 -0.3760497 -0.3717037 -0.2240715 -0.2046706 0.2144034 0.2301048 0.3194058 0.3294899 0.3448740 0.3574729 0.3976499 0.4131910 0.4328658 0.4558120 0.4589520 0.4705424 0.5454648 0.5670408 0.6093134 0.6166690 0.7874444 0.8458787 0.8695638 0.9110126 0.9696309 1.0050366 1.0343461 1.0991731 1.1294745 1.1533627 1.1708861 1.1984775 1.2065244 1.2137930 1.2277194 1.2665985 1.2840538 1.3119947 1.3349800 1.3894739 1.4713165 1.4928831 1.4972105 1.6305898 1.6478820 1.7250972 1.7596635 1.7816003 1.8131034 1.8598634 1.9032234 1.9561299 1.9873860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 626.556 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.24000 0.56000 4866 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850834 -3.3839495 -3.3811151 -3.3799957 -3.3762990 -3.3760575 -2.0033612 -2.0033510 -2.0032021 -2.0031656 -2.0030142 -2.0029803 -2.0023202 -2.0023045 -2.0021610 -2.0021081 -1.4542210 -0.4186658 -0.3802103 -0.3718173 -0.2245890 -0.2030699 0.2128407 0.2302276 0.3176734 0.3303917 0.3452386 0.3591560 0.3954155 0.4141064 0.4305751 0.4554375 0.4594994 0.4728688 0.5436426 0.5628200 0.6034440 0.6153422 0.7963905 0.8452478 0.8662488 0.9145388 0.9679922 0.9892226 1.0438373 1.1141642 1.1362794 1.1535775 1.1780607 1.1940312 1.2067978 1.2169906 1.2422843 1.2695211 1.2863037 1.3095216 1.3257063 1.3967838 1.4512767 1.4793169 1.4972067 1.6360991 1.6550151 1.7317750 1.7811135 1.7892551 1.8297881 1.8572442 1.9076936 1.9355171 1.9705125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.26000 0.56000 4867 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852328 -3.3839647 -3.3811012 -3.3798501 -3.3763136 -3.3760423 -2.0033639 -2.0033367 -2.0031951 -2.0031764 -2.0030149 -2.0029640 -2.0023386 -2.0023026 -2.0021777 -2.0021029 -1.4541245 -0.4149515 -0.3844521 -0.3719541 -0.2252495 -0.2015063 0.2114466 0.2304008 0.3162189 0.3319474 0.3448604 0.3604282 0.3936330 0.4154903 0.4283704 0.4547236 0.4601208 0.4743443 0.5426370 0.5613007 0.5964791 0.6144249 0.8049071 0.8471531 0.8641028 0.9139290 0.9612442 0.9768066 1.0594507 1.1253713 1.1458129 1.1557778 1.1778975 1.1897906 1.2083463 1.2198015 1.2551711 1.2699190 1.2857891 1.3059617 1.3269349 1.3960549 1.4314454 1.4704962 1.4985132 1.6463453 1.6583735 1.7402273 1.7811526 1.8024787 1.8452626 1.8583864 1.9072793 1.9285037 1.9603854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.28000 0.56000 4868 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853415 -3.3839756 -3.3810915 -3.3797429 -3.3763238 -3.3760312 -2.0033460 -2.0033408 -2.0031871 -2.0031698 -2.0030149 -2.0029596 -2.0023398 -2.0022896 -2.0021756 -2.0020913 -1.4540550 -0.4111950 -0.3885760 -0.3720796 -0.2258485 -0.2002262 0.2103970 0.2304878 0.3151352 0.3339965 0.3437850 0.3613058 0.3923310 0.4172769 0.4261779 0.4539626 0.4606650 0.4750858 0.5419927 0.5626220 0.5890529 0.6137522 0.8122327 0.8510110 0.8629404 0.9094462 0.9520116 0.9704048 1.0779589 1.1301675 1.1531128 1.1620283 1.1742563 1.1862863 1.2096197 1.2231896 1.2598982 1.2673413 1.2834154 1.3130238 1.3330342 1.3872563 1.4116454 1.4703559 1.4985911 1.6539212 1.6668599 1.7490881 1.7691118 1.8056892 1.8513012 1.8701217 1.9037190 1.9368827 1.9612040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.56000 4869 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854076 -3.3839826 -3.3810856 -3.3796789 -3.3763302 -3.3760248 -2.0033531 -2.0033438 -2.0031866 -2.0031723 -2.0030089 -2.0029589 -2.0023376 -2.0022926 -2.0021704 -2.0020910 -1.4540130 -0.4078888 -0.3920987 -0.3721665 -0.2262559 -0.1993952 0.2097575 0.2304993 0.3144704 0.3362001 0.3422251 0.3618190 0.3915334 0.4193307 0.4239638 0.4533931 0.4610219 0.4753515 0.5415518 0.5661494 0.5819703 0.6133205 0.8172994 0.8556561 0.8621572 0.9037821 0.9444982 0.9680367 1.0958783 1.1305296 1.1526237 1.1612599 1.1810178 1.1852518 1.2060110 1.2273519 1.2544601 1.2649732 1.2867567 1.3236776 1.3410520 1.3760445 1.3940499 1.4732636 1.4979947 1.6541474 1.6854169 1.7435362 1.7599291 1.8128861 1.8401303 1.8842355 1.9063085 1.9456526 1.9760080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.32000 0.56000 4870 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854297 -3.3839851 -3.3810836 -3.3796582 -3.3763323 -3.3760231 -2.0033507 -2.0033479 -2.0031879 -2.0031696 -2.0030128 -2.0029561 -2.0023529 -2.0023074 -2.0021833 -2.0020963 -1.4539989 -0.4063540 -0.3937055 -0.3721974 -0.2263994 -0.1991081 0.2095437 0.2304939 0.3142451 0.3375112 0.3411410 0.3619863 0.3912567 0.4211154 0.4221336 0.4531855 0.4611482 0.4754041 0.5413887 0.5690660 0.5778916 0.6131721 0.8191156 0.8585635 0.8612016 0.9011095 0.9416835 0.9674667 1.1053349 1.1285225 1.1493215 1.1613328 1.1808974 1.1937694 1.1996609 1.2294161 1.2506027 1.2642986 1.2883726 1.3296553 1.3454551 1.3704632 1.3855932 1.4748256 1.4975955 1.6539047 1.6989829 1.7294340 1.7614804 1.8219232 1.8289391 1.8861768 1.9117749 1.9478353 1.9932481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.56000 4871 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836169 -3.3835393 -3.3814868 -3.3814090 -3.3764152 -3.3759550 -2.0033431 -2.0032855 -2.0032225 -2.0031632 -2.0031162 -2.0030260 -2.0022892 -2.0022678 -2.0021950 -2.0021205 -1.4567748 -0.4250276 -0.3829145 -0.3518791 -0.2429275 -0.2010016 0.2316119 0.2505461 0.3183550 0.3235967 0.3292617 0.3483337 0.3937573 0.4397129 0.4567229 0.4573456 0.4585126 0.4763544 0.5888724 0.6118698 0.6304672 0.6830906 0.7339938 0.8150209 0.8836643 0.8863031 0.9221672 0.9327947 1.0059790 1.1090263 1.1179656 1.1318229 1.1671348 1.1826066 1.1860523 1.2128028 1.2274292 1.2434212 1.2914726 1.2926636 1.3316901 1.3499508 1.4271192 1.4358527 1.4889112 1.5349423 1.6186456 1.6782142 1.7730410 1.7972263 1.8911493 1.9002906 1.9371524 1.9686029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.66000 0.56000 4872 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838863 -3.3835434 -3.3814795 -3.3811385 -3.3764448 -3.3759258 -2.0033377 -2.0032750 -2.0032239 -2.0031520 -2.0031201 -2.0030442 -2.0023091 -2.0022634 -2.0022001 -2.0021272 -1.4570084 -0.4217041 -0.3849834 -0.3525235 -0.2449043 -0.2004113 0.2363090 0.2504087 0.3169143 0.3218410 0.3279427 0.3511445 0.3897241 0.4401833 0.4591059 0.4609753 0.4621746 0.4787285 0.5865648 0.6080049 0.6350096 0.6829507 0.7350258 0.8183716 0.8751136 0.8917355 0.9134360 0.9318461 1.0149137 1.1060150 1.1210502 1.1379077 1.1614136 1.1673097 1.1888088 1.2091111 1.2344215 1.2464459 1.2888246 1.2923739 1.3263080 1.3382478 1.4305954 1.4449840 1.4713720 1.5380689 1.6232513 1.6757130 1.7630773 1.8170036 1.8733970 1.8976067 1.9614371 1.9641881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 660.773 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.68000 0.56000 4873 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841660 -3.3835165 -3.3815025 -3.3808583 -3.3764724 -3.3758990 -2.0033226 -2.0032583 -2.0032120 -2.0031467 -2.0031247 -2.0030433 -2.0023113 -2.0022655 -2.0021950 -2.0021224 -1.4572265 -0.4179019 -0.3869911 -0.3537665 -0.2468437 -0.1998056 0.2404815 0.2509127 0.3156076 0.3199696 0.3268427 0.3541766 0.3858595 0.4405146 0.4601913 0.4644106 0.4671646 0.4808470 0.5846428 0.6023194 0.6388744 0.6805294 0.7368921 0.8238618 0.8686431 0.8868177 0.9135674 0.9382202 1.0251843 1.0991156 1.1134432 1.1470785 1.1557522 1.1573614 1.1923982 1.2044792 1.2411077 1.2498591 1.2852648 1.2892943 1.3079171 1.3474884 1.4252285 1.4529134 1.4627673 1.5449620 1.6318241 1.6753439 1.7516856 1.8291416 1.8601621 1.8911628 1.9499342 1.9846930 1.9934770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.56000 4874 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844196 -3.3834917 -3.3815250 -3.3806060 -3.3764977 -3.3758749 -2.0033237 -2.0032539 -2.0032124 -2.0031519 -2.0031358 -2.0030529 -2.0023123 -2.0022777 -2.0022020 -2.0021264 -1.4574250 -0.4137052 -0.3888508 -0.3556170 -0.2487098 -0.1991857 0.2427819 0.2533395 0.3144524 0.3180678 0.3259078 0.3573056 0.3822405 0.4410363 0.4609636 0.4676944 0.4716528 0.4827437 0.5835069 0.5954907 0.6414719 0.6766996 0.7391064 0.8309181 0.8603185 0.8793235 0.9252228 0.9457850 1.0346724 1.0899636 1.1065022 1.1294847 1.1511212 1.1718624 1.1948414 1.1990317 1.2465182 1.2521867 1.2712482 1.2863693 1.3006436 1.3612443 1.4185586 1.4384302 1.4751407 1.5542807 1.6448367 1.6764585 1.7390574 1.8267610 1.8574460 1.8843748 1.9284396 1.9629449 1.9988685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 912.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.72000 0.56000 4875 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846407 -3.3834692 -3.3815448 -3.3803846 -3.3765196 -3.3758535 -2.0033112 -2.0032474 -2.0032085 -2.0031456 -2.0031409 -2.0030410 -2.0023040 -2.0022721 -2.0022007 -2.0021238 -1.4576001 -0.4092348 -0.3904625 -0.3580600 -0.2504455 -0.1985709 0.2432351 0.2575052 0.3132735 0.3165035 0.3250785 0.3603675 0.3789665 0.4419400 0.4613916 0.4707208 0.4751211 0.4845552 0.5831571 0.5885465 0.6422726 0.6725002 0.7412728 0.8396933 0.8468384 0.8803228 0.9405661 0.9536437 1.0392678 1.0785320 1.1013757 1.1174344 1.1467775 1.1822620 1.1922941 1.1982076 1.2473563 1.2519663 1.2575091 1.2857174 1.2988085 1.3765856 1.4125230 1.4265853 1.4853273 1.5647065 1.6595749 1.6808182 1.7263618 1.8168962 1.8524373 1.8827814 1.9018649 1.9451715 1.9936202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.56000 4876 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848276 -3.3834503 -3.3815624 -3.3801985 -3.3765382 -3.3758363 -2.0033139 -2.0032443 -2.0032152 -2.0031478 -2.0031388 -2.0030602 -2.0023050 -2.0022740 -2.0022086 -2.0021255 -1.4577484 -0.4046985 -0.3916757 -0.3610451 -0.2519838 -0.1979944 0.2430250 0.2619832 0.3117491 0.3157759 0.3243025 0.3631638 0.3761229 0.4433292 0.4613586 0.4733678 0.4772715 0.4863774 0.5796432 0.5864425 0.6403029 0.6693419 0.7434302 0.8321339 0.8502379 0.8864679 0.9558514 0.9631335 1.0336199 1.0667190 1.0986301 1.1130712 1.1435578 1.1798747 1.1942045 1.1994605 1.2328643 1.2543935 1.2557438 1.2860229 1.2976864 1.3847975 1.4057052 1.4274501 1.4933426 1.5751357 1.6656259 1.6941467 1.7158903 1.8067132 1.8355390 1.8719111 1.8944880 1.9341506 1.9865827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.56000 4877 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3834347 -3.3815759 -3.3800510 -3.3765532 -3.3758223 -2.0033177 -2.0032397 -2.0032151 -2.0031542 -2.0031401 -2.0030613 -2.0023131 -2.0022555 -2.0022150 -2.0021247 -1.4578669 -0.4005680 -0.3921309 -0.3644620 -0.2532577 -0.1974933 0.2427219 0.2659396 0.3100422 0.3158539 0.3235722 0.3654740 0.3738516 0.4452406 0.4607616 0.4755400 0.4782545 0.4880626 0.5736710 0.5893251 0.6350577 0.6682041 0.7457665 0.8189487 0.8604922 0.8963764 0.9637540 0.9797295 1.0188347 1.0569186 1.0971534 1.1105090 1.1441555 1.1731362 1.1979862 1.2001279 1.2195201 1.2546709 1.2562346 1.2874535 1.2967873 1.3826007 1.3977265 1.4438914 1.4998965 1.5856219 1.6638348 1.6956308 1.7244267 1.7965143 1.8138567 1.8591285 1.8969343 1.9312046 1.9759120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.56000 4878 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850831 -3.3834233 -3.3815860 -3.3799440 -3.3765638 -3.3758120 -2.0033115 -2.0032365 -2.0032076 -2.0031652 -2.0031535 -2.0030517 -2.0022880 -2.0022666 -2.0022101 -2.0021264 -1.4579533 -0.3979461 -0.3909564 -0.3680783 -0.2542103 -0.1971051 0.2424887 0.2689631 0.3085486 0.3163689 0.3229022 0.3670368 0.3723433 0.4475840 0.4595288 0.4771523 0.4785284 0.4893464 0.5688994 0.5940034 0.6275879 0.6685272 0.7482343 0.8080835 0.8687730 0.9099708 0.9672091 0.9926238 1.0067567 1.0495009 1.0957167 1.1011094 1.1521933 1.1693442 1.1985249 1.1999928 1.2090199 1.2536627 1.2571349 1.2893013 1.2961003 1.3768094 1.3921954 1.4627908 1.5056377 1.5963527 1.6592562 1.6845250 1.7433139 1.7819532 1.8014981 1.8543221 1.8959774 1.9333269 1.9607868 1.9990623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.80000 0.56000 4879 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851493 -3.3834177 -3.3815921 -3.3798795 -3.3765707 -3.3758060 -2.0033190 -2.0032367 -2.0032150 -2.0031798 -2.0031653 -2.0030633 -2.0022966 -2.0022852 -2.0022243 -2.0021292 -1.4580059 -0.3971884 -0.3883546 -0.3713330 -0.2547990 -0.1968595 0.2423542 0.2708386 0.3075394 0.3169449 0.3223727 0.3676908 0.3717217 0.4500113 0.4578367 0.4781438 0.4785096 0.4901035 0.5659052 0.5997253 0.6196956 0.6692010 0.7503593 0.8006517 0.8739326 0.9261965 0.9640562 0.9830099 1.0191889 1.0456386 1.0858314 1.0957655 1.1621532 1.1702350 1.1924521 1.2005970 1.2023231 1.2529212 1.2572519 1.2899730 1.2958177 1.3720012 1.3891892 1.4760784 1.5106436 1.6068576 1.6532203 1.6733067 1.7557015 1.7689407 1.7988303 1.8558057 1.8965273 1.9247560 1.9543416 1.9963326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.56000 4880 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851717 -3.3834154 -3.3815938 -3.3798578 -3.3765734 -3.3758040 -2.0033114 -2.0032340 -2.0032052 -2.0031859 -2.0031635 -2.0030475 -2.0022954 -2.0022855 -2.0022180 -2.0021316 -1.4580235 -0.3970895 -0.3869125 -0.3728393 -0.2549980 -0.1967751 0.2423114 0.2714735 0.3071839 0.3172038 0.3221583 0.3677898 0.3716314 0.4513473 0.4567579 0.4784558 0.4784968 0.4903502 0.5648912 0.6035784 0.6150465 0.6695030 0.7512524 0.7979507 0.8756714 0.9382380 0.9549894 0.9799751 1.0262477 1.0459610 1.0774627 1.0953973 1.1646631 1.1772892 1.1845733 1.2002806 1.2012507 1.2526865 1.2573747 1.2903258 1.2958585 1.3702318 1.3882562 1.4806970 1.5129679 1.6126980 1.6490876 1.6685436 1.7611151 1.7627106 1.7990476 1.8580230 1.9012953 1.9124943 1.9553551 1.9966494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.22000 0.58000 4881 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849758 -3.3837783 -3.3812809 -3.3800968 -3.3763066 -3.3760510 -2.0033440 -2.0033387 -2.0031982 -2.0031658 -2.0030190 -2.0029791 -2.0023033 -2.0022906 -2.0021633 -2.0021055 -1.4545058 -0.4203683 -0.3766130 -0.3725828 -0.2260184 -0.2036742 0.2143486 0.2338848 0.3168017 0.3295913 0.3444416 0.3571979 0.3958972 0.4156613 0.4338427 0.4568878 0.4590702 0.4716581 0.5486768 0.5679153 0.6110137 0.6186594 0.7871251 0.8471994 0.8692055 0.9098431 0.9632108 0.9942865 1.0298083 1.1018923 1.1270169 1.1631418 1.1769409 1.1937384 1.2046525 1.2117693 1.2325477 1.2701638 1.2851494 1.3110180 1.3323833 1.3907418 1.4507309 1.4785612 1.4845362 1.6297895 1.6598848 1.7269751 1.7808615 1.7942620 1.8248712 1.8555938 1.9083734 1.9438674 1.9797925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 978.269 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.24000 0.58000 4882 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3837955 -3.3812654 -3.3799309 -3.3763225 -3.3760347 -2.0033510 -2.0033380 -2.0031983 -2.0031690 -2.0030210 -2.0029810 -2.0023162 -2.0023027 -2.0021632 -2.0021096 -1.4544131 -0.4166224 -0.3808675 -0.3728039 -0.2267824 -0.2019940 0.2130758 0.2341451 0.3149255 0.3308356 0.3445319 0.3586939 0.3937164 0.4168904 0.4316600 0.4565179 0.4598611 0.4735475 0.5475935 0.5647047 0.6054370 0.6174391 0.7956161 0.8470350 0.8661600 0.9112294 0.9588303 0.9789689 1.0439935 1.1143521 1.1378312 1.1632415 1.1791662 1.1884862 1.2078029 1.2151329 1.2451487 1.2718858 1.2876557 1.3070404 1.3258466 1.3936085 1.4327011 1.4654712 1.4866272 1.6389946 1.6643968 1.7323742 1.7866003 1.8054672 1.8418490 1.8590702 1.9105295 1.9298290 1.9665872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.26000 0.58000 4883 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852753 -3.3838085 -3.3812538 -3.3798055 -3.3763349 -3.3760217 -2.0033555 -2.0033378 -2.0031970 -2.0031713 -2.0030281 -2.0029864 -2.0023427 -2.0023104 -2.0021664 -2.0021125 -1.4543428 -0.4127298 -0.3851367 -0.3730030 -0.2275283 -0.2005109 0.2119982 0.2343487 0.3134614 0.3326538 0.3438809 0.3598033 0.3920269 0.4185524 0.4295061 0.4558199 0.4607042 0.4745703 0.5469249 0.5643035 0.5988588 0.6167715 0.8036004 0.8490416 0.8637756 0.9091597 0.9516014 0.9678087 1.0623820 1.1216962 1.1522605 1.1638042 1.1742761 1.1841443 1.2093367 1.2197178 1.2548190 1.2707801 1.2848954 1.3078693 1.3277719 1.3870803 1.4145434 1.4618276 1.4884079 1.6521194 1.6650283 1.7412212 1.7780883 1.8052244 1.8542068 1.8711731 1.9108404 1.9311519 1.9620257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 973.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.28000 0.58000 4884 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853624 -3.3838173 -3.3812454 -3.3797193 -3.3763439 -3.3760127 -2.0033506 -2.0033317 -2.0031905 -2.0031715 -2.0030291 -2.0029618 -2.0023368 -2.0022916 -2.0021833 -2.0020954 -1.4542957 -0.4090175 -0.3890952 -0.3731539 -0.2281018 -0.1994198 0.2112436 0.2344410 0.3124685 0.3348080 0.3426029 0.3605359 0.3908768 0.4205531 0.4273149 0.4551807 0.4613437 0.4749911 0.5463798 0.5662791 0.5923535 0.6163553 0.8101916 0.8522570 0.8619373 0.9050816 0.9432364 0.9626972 1.0816596 1.1251631 1.1583626 1.1635628 1.1767004 1.1800611 1.2077713 1.2253531 1.2550105 1.2684661 1.2834383 1.3171472 1.3331566 1.3753959 1.3968102 1.4647930 1.4892257 1.6589840 1.6751700 1.7448677 1.7617459 1.8085015 1.8461903 1.8904535 1.9121226 1.9446425 1.9685793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.68000 0.30000 0.58000 4885 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854062 -3.3838216 -3.3812413 -3.3796768 -3.3763485 -3.3760075 -2.0033453 -2.0033342 -2.0031859 -2.0031708 -2.0030117 -2.0029559 -2.0023319 -2.0023005 -2.0021706 -2.0020914 -1.4542720 -0.4063371 -0.3918973 -0.3732349 -0.2284101 -0.1988441 0.2108599 0.2344628 0.3119689 0.3367535 0.3411306 0.3608988 0.3902888 0.4227496 0.4250779 0.4548038 0.4616827 0.4750940 0.5460427 0.5688490 0.5876098 0.6161457 0.8140707 0.8551297 0.8605167 0.9018737 0.9376903 0.9611045 1.0969332 1.1252221 1.1499382 1.1681238 1.1750363 1.1897687 1.2019515 1.2300567 1.2490235 1.2679557 1.2852485 1.3266099 1.3383646 1.3655455 1.3839528 1.4678150 1.4893502 1.6585704 1.6957657 1.7265824 1.7606685 1.8165145 1.8336820 1.8953339 1.9219566 1.9509321 1.9869761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.58000 4886 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834759 -3.3833953 -3.3816339 -3.3815522 -3.3763829 -3.3759855 -2.0033396 -2.0032713 -2.0032285 -2.0031706 -2.0031067 -2.0030362 -2.0022978 -2.0022715 -2.0021906 -2.0021090 -1.4565475 -0.4278448 -0.3810949 -0.3515463 -0.2412732 -0.2011029 0.2269436 0.2500263 0.3199938 0.3261012 0.3307261 0.3455215 0.3978382 0.4388942 0.4522809 0.4542610 0.4566885 0.4744395 0.5937887 0.6139029 0.6240890 0.6835669 0.7308269 0.8126470 0.8787670 0.8917541 0.9226435 0.9433516 1.0009705 1.1049445 1.1125111 1.1418098 1.1721261 1.1865292 1.1941459 1.2154152 1.2206441 1.2423707 1.2932566 1.2934393 1.3305734 1.3673115 1.4097920 1.4391652 1.5071309 1.5298980 1.6117364 1.6807890 1.7704822 1.7829157 1.8899014 1.9121066 1.9218444 1.9736612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.58000 4887 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837536 -3.3833991 -3.3816263 -3.3812738 -3.3764139 -3.3759552 -2.0033408 -2.0032635 -2.0032258 -2.0031523 -2.0031090 -2.0030357 -2.0023114 -2.0022672 -2.0021980 -2.0021116 -1.4567566 -0.4248678 -0.3830460 -0.3521485 -0.2429816 -0.2005277 0.2315332 0.2497301 0.3184278 0.3239695 0.3295635 0.3482881 0.3936693 0.4390952 0.4562959 0.4575314 0.4589705 0.4769203 0.5906250 0.6102450 0.6293843 0.6830731 0.7317391 0.8160157 0.8825716 0.8847789 0.9161733 0.9375625 1.0094426 1.1023429 1.1269323 1.1374325 1.1673700 1.1769188 1.1969991 1.2124678 1.2267773 1.2424445 1.2901603 1.2938475 1.3336625 1.3506037 1.4232037 1.4332371 1.4864106 1.5325556 1.6157609 1.6778727 1.7701430 1.7992188 1.8932447 1.9001363 1.9377103 1.9679482 1.9996314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.66000 0.58000 4888 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840449 -3.3833713 -3.3816511 -3.3809817 -3.3764430 -3.3759270 -2.0033320 -2.0032735 -2.0032114 -2.0031487 -2.0031187 -2.0030402 -2.0023026 -2.0022748 -2.0021960 -2.0021213 -1.4569544 -0.4213648 -0.3849977 -0.3533421 -0.2446446 -0.1999723 0.2363134 0.2496024 0.3169623 0.3215598 0.3285839 0.3512817 0.3896340 0.4390732 0.4578639 0.4610494 0.4635991 0.4792057 0.5874220 0.6049774 0.6340351 0.6801262 0.7336426 0.8221471 0.8754841 0.8859668 0.9095085 0.9417292 1.0197373 1.0971206 1.1231895 1.1508607 1.1598463 1.1633390 1.1995979 1.2088691 1.2336904 1.2454486 1.2871789 1.2930248 1.3235501 1.3472594 1.4266735 1.4410220 1.4665456 1.5387571 1.6230331 1.6770571 1.7598852 1.8185175 1.8779371 1.8960886 1.9555352 1.9657208 1.9975031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 879.838 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.68000 0.58000 4889 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843134 -3.3833450 -3.3816747 -3.3807142 -3.3764695 -3.3759016 -2.0033266 -2.0032645 -2.0032135 -2.0031520 -2.0031260 -2.0030437 -2.0023129 -2.0022692 -2.0021950 -2.0021240 -1.4571371 -0.4174030 -0.3868689 -0.3551358 -0.2462548 -0.1994182 0.2403072 0.2505914 0.3156360 0.3189669 0.3277195 0.3543868 0.3858243 0.4392277 0.4587146 0.4644374 0.4683855 0.4812784 0.5846804 0.5986435 0.6373198 0.6758160 0.7362088 0.8295925 0.8688831 0.8782788 0.9167146 0.9487926 1.0303036 1.0915513 1.1142887 1.1406092 1.1584151 1.1682611 1.1995283 1.2055219 1.2402372 1.2493023 1.2820594 1.2890526 1.3070775 1.3594589 1.4195428 1.4487079 1.4570342 1.5472824 1.6350996 1.6775231 1.7482177 1.8280316 1.8686140 1.8895427 1.9408575 1.9742006 1.9870401 1.9990184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.58000 4890 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845517 -3.3833215 -3.3816969 -3.3804772 -3.3764930 -3.3758794 -2.0033234 -2.0032604 -2.0032141 -2.0031507 -2.0031352 -2.0030551 -2.0023158 -2.0022797 -2.0022075 -2.0021293 -1.4573013 -0.4130730 -0.3885764 -0.3575200 -0.2477810 -0.1988657 0.2422794 0.2538077 0.3141561 0.3167042 0.3268667 0.3574594 0.3823226 0.4397487 0.4592102 0.4676129 0.4723826 0.4831802 0.5827207 0.5918364 0.6389460 0.6710798 0.7390072 0.8374520 0.8561583 0.8776010 0.9310678 0.9564670 1.0382046 1.0851496 1.1052280 1.1253493 1.1539243 1.1808315 1.1951875 1.2048259 1.2456440 1.2526040 1.2665696 1.2859195 1.3007414 1.3753625 1.4112286 1.4345493 1.4703008 1.5572425 1.6516189 1.6790031 1.7356513 1.8247692 1.8626569 1.8870657 1.9155638 1.9511445 1.9919257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1221.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.72000 0.58000 4891 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847558 -3.3833004 -3.3817155 -3.3802729 -3.3765131 -3.3758596 -2.0033201 -2.0032467 -2.0032183 -2.0031427 -2.0031255 -2.0030433 -2.0023161 -2.0022668 -2.0022030 -2.0021253 -1.4574436 -0.4085038 -0.3900256 -0.3604558 -0.2491738 -0.1983323 0.2427418 0.2585156 0.3118178 0.3157171 0.3259548 0.3603298 0.3792335 0.4407605 0.4593097 0.4704721 0.4751838 0.4849997 0.5806795 0.5864690 0.6381991 0.6670568 0.7419703 0.8359726 0.8520869 0.8824692 0.9484558 0.9640506 1.0382962 1.0777924 1.0974110 1.1178918 1.1495174 1.1854645 1.1935138 1.2055308 1.2475623 1.2501082 1.2550552 1.2855282 1.2986913 1.3887842 1.4018497 1.4297687 1.4813503 1.5678502 1.6662327 1.6856590 1.7240026 1.8160755 1.8488274 1.8810449 1.8994526 1.9372583 1.9892244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.58000 4892 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849237 -3.3832834 -3.3817310 -3.3801064 -3.3765299 -3.3758438 -2.0033252 -2.0032452 -2.0032146 -2.0031586 -2.0031405 -2.0030638 -2.0023179 -2.0022769 -2.0022141 -2.0021317 -1.4575612 -0.4039139 -0.3910780 -0.3638610 -0.2503765 -0.1978481 0.2427458 0.2633501 0.3090725 0.3157575 0.3249341 0.3628088 0.3766489 0.4423261 0.4588802 0.4728938 0.4767005 0.4867077 0.5759620 0.5860870 0.6342634 0.6649479 0.7452795 0.8224488 0.8610976 0.8910967 0.9651125 0.9732984 1.0273143 1.0706018 1.0920516 1.1167180 1.1458296 1.1797037 1.1981491 1.2056230 1.2315165 1.2525153 1.2558649 1.2858864 1.2973213 1.3902359 1.3924088 1.4407842 1.4909203 1.5787254 1.6678082 1.7013036 1.7169672 1.8051095 1.8277753 1.8613913 1.9057814 1.9301057 1.9836637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.58000 4893 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850521 -3.3832704 -3.3817428 -3.3799791 -3.3765434 -3.3758316 -2.0033263 -2.0032429 -2.0032175 -2.0031753 -2.0031503 -2.0030524 -2.0023010 -2.0022752 -2.0022236 -2.0021275 -1.4576516 -0.3997760 -0.3914189 -0.3675693 -0.2513328 -0.1974462 0.2426883 0.2675591 0.3065214 0.3164136 0.3237918 0.3647171 0.3746955 0.4444460 0.4578023 0.4748013 0.4772450 0.4881156 0.5710191 0.5888791 0.6276253 0.6647081 0.7490881 0.8093759 0.8697926 0.9036546 0.9722817 0.9904428 1.0108553 1.0637366 1.0891244 1.1109370 1.1489152 1.1754158 1.2006258 1.2048084 1.2188249 1.2539585 1.2559566 1.2871410 1.2967236 1.3809588 1.3889344 1.4582261 1.5004793 1.5900599 1.6633711 1.6977755 1.7324329 1.7904325 1.8094804 1.8508209 1.9072169 1.9328456 1.9730975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.58000 4894 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851394 -3.3832610 -3.3817508 -3.3798926 -3.3765517 -3.3758230 -2.0033221 -2.0032399 -2.0031959 -2.0031774 -2.0031502 -2.0030506 -2.0022882 -2.0022688 -2.0022245 -2.0021269 -1.4577129 -0.3971109 -0.3903796 -0.3712210 -0.2519973 -0.1971581 0.2426579 0.2706751 0.3045262 0.3174607 0.3225632 0.3659170 0.3734754 0.4469882 0.4560503 0.4761199 0.4772957 0.4890710 0.5674560 0.5933422 0.6199208 0.6652770 0.7531358 0.7986825 0.8758966 0.9197007 0.9729858 0.9895215 1.0152189 1.0575211 1.0875170 1.0970879 1.1594711 1.1740344 1.1976997 1.2044515 1.2104400 1.2546773 1.2559107 1.2878946 1.2970613 1.3733753 1.3861235 1.4715392 1.5107607 1.6020735 1.6567103 1.6872271 1.7494922 1.7743276 1.8019154 1.8477602 1.9056096 1.9366787 1.9605947 1.9961349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.58000 4895 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851839 -3.3832568 -3.3817546 -3.3798495 -3.3765561 -3.3758188 -2.0033134 -2.0032387 -2.0031904 -2.0031777 -2.0031581 -2.0030406 -2.0022946 -2.0022830 -2.0022224 -2.0021273 -1.4577439 -0.3962649 -0.3885258 -0.3738969 -0.2523377 -0.1970077 0.2426501 0.2723447 0.3034107 0.3185137 0.3214698 0.3664350 0.3729403 0.4494639 0.4539918 0.4767945 0.4772138 0.4895374 0.5656211 0.5980131 0.6134285 0.6657669 0.7562086 0.7921569 0.8789821 0.9368908 0.9618073 0.9837782 1.0328197 1.0516817 1.0828847 1.0874646 1.1697595 1.1758358 1.1887965 1.2048146 1.2070173 1.2549518 1.2558410 1.2877530 1.2974802 1.3691989 1.3846085 1.4777540 1.5184085 1.6127932 1.6494602 1.6788455 1.7585864 1.7643044 1.8008197 1.8488070 1.9065021 1.9282091 1.9601385 1.9932659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 960.719 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.22000 0.60000 4896 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850477 -3.3836215 -3.3814343 -3.3800235 -3.3763322 -3.3760270 -2.0033407 -2.0033360 -2.0032000 -2.0031686 -2.0030303 -2.0029812 -2.0023155 -2.0023014 -2.0021700 -2.0021149 -1.4546989 -0.4182721 -0.3772670 -0.3735986 -0.2282217 -0.2026311 0.2146796 0.2379946 0.3137430 0.3296422 0.3435682 0.3574759 0.3938985 0.4185069 0.4350226 0.4581051 0.4595981 0.4725730 0.5522654 0.5686808 0.6137505 0.6206215 0.7871073 0.8486781 0.8676321 0.9096599 0.9541769 0.9838620 1.0287296 1.1022727 1.1272939 1.1685225 1.1796779 1.1899352 1.2043754 1.2092744 1.2377602 1.2733792 1.2867721 1.3090066 1.3294619 1.3912056 1.4319931 1.4638285 1.4738378 1.6318077 1.6714859 1.7259224 1.7901242 1.8091174 1.8388313 1.8564482 1.9093264 1.9375449 1.9735808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.24000 0.60000 4897 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851983 -3.3836364 -3.3814207 -3.3798770 -3.3763464 -3.3760127 -2.0033489 -2.0033354 -2.0032009 -2.0031754 -2.0030313 -2.0029899 -2.0023229 -2.0023057 -2.0021729 -2.0021155 -1.4546325 -0.4143049 -0.3815711 -0.3739012 -0.2291336 -0.2009624 0.2136614 0.2383362 0.3118195 0.3312101 0.3433425 0.3588585 0.3918150 0.4200271 0.4329359 0.4576580 0.4606713 0.4739808 0.5516673 0.5664529 0.6086766 0.6194621 0.7951706 0.8485658 0.8646891 0.9094883 0.9488248 0.9691146 1.0463558 1.1112993 1.1422506 1.1679411 1.1755794 1.1865334 1.2086171 1.2131438 1.2475962 1.2736146 1.2883580 1.3056216 1.3259055 1.3878926 1.4162191 1.4551230 1.4768534 1.6439713 1.6720390 1.7332666 1.7870241 1.8063064 1.8552044 1.8701013 1.9126353 1.9305207 1.9646285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.66000 0.26000 0.60000 4898 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853060 -3.3836474 -3.3814107 -3.3797707 -3.3763563 -3.3760006 -2.0033358 -2.0033292 -2.0031934 -2.0031649 -2.0030391 -2.0029872 -2.0023384 -2.0022942 -2.0021643 -2.0020992 -1.4545848 -0.4103464 -0.3857750 -0.3741342 -0.2298943 -0.1996214 0.2128512 0.2385539 0.3104242 0.3332272 0.3424278 0.3598455 0.3902843 0.4219374 0.4308281 0.4570491 0.4616162 0.4746210 0.5510918 0.5668827 0.6028596 0.6190284 0.8025939 0.8495750 0.8624880 0.9070890 0.9422645 0.9591629 1.0660376 1.1169882 1.1563874 1.1643083 1.1726233 1.1837221 1.2083531 1.2205573 1.2522439 1.2718087 1.2841654 1.3116423 1.3283488 1.3767926 1.3996024 1.4565870 1.4792182 1.6589436 1.6709904 1.7410683 1.7701152 1.8059013 1.8514541 1.8927496 1.9180766 1.9382688 1.9646518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.28000 0.60000 4899 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853716 -3.3836536 -3.3814045 -3.3797071 -3.3763632 -3.3759941 -2.0033422 -2.0033276 -2.0031922 -2.0031716 -2.0030330 -2.0029675 -2.0023322 -2.0023036 -2.0021814 -2.0020944 -1.4545560 -0.4069372 -0.3893304 -0.3742842 -0.2303921 -0.1987589 0.2123407 0.2386470 0.3095831 0.3353647 0.3410218 0.3604360 0.3893412 0.4240946 0.4286422 0.4565822 0.4622254 0.4747953 0.5505749 0.5687231 0.5979429 0.6188267 0.8082379 0.8500867 0.8617302 0.9043833 0.9355178 0.9551053 1.0840211 1.1200889 1.1505510 1.1653852 1.1799968 1.1834288 1.2044761 1.2272097 1.2476185 1.2707393 1.2833265 1.3221705 1.3321646 1.3644302 1.3849029 1.4607067 1.4804785 1.6638345 1.6842582 1.7321373 1.7606297 1.8110632 1.8395380 1.9040511 1.9270468 1.9498874 1.9769470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.30000 0.60000 4900 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853940 -3.3836551 -3.3814028 -3.3796854 -3.3763647 -3.3759921 -2.0033412 -2.0033200 -2.0031956 -2.0031686 -2.0030504 -2.0029575 -2.0023480 -2.0023107 -2.0021937 -2.0020956 -1.4545464 -0.4054014 -0.3909150 -0.3743359 -0.2305644 -0.1984620 0.2121676 0.2386688 0.3093028 0.3366227 0.3400213 0.3606297 0.3890223 0.4262444 0.4265011 0.4564136 0.4624374 0.4748195 0.5503716 0.5697854 0.5958853 0.6187660 0.8104390 0.8499754 0.8618191 0.9032581 0.9326020 0.9541814 1.0926514 1.1207760 1.1445567 1.1662525 1.1794727 1.1933261 1.1979316 1.2310130 1.2426761 1.2705747 1.2838293 1.3297088 1.3328314 1.3581781 1.3784172 1.4626072 1.4808384 1.6634238 1.7050395 1.7107190 1.7614545 1.8157922 1.8316530 1.9048284 1.9355268 1.9519542 1.9875561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.60000 4901 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833307 -3.3832465 -3.3817845 -3.3816992 -3.3763506 -3.3760168 -2.0033337 -2.0032767 -2.0032286 -2.0031699 -2.0030880 -2.0030373 -2.0022980 -2.0022715 -2.0021837 -2.0021084 -1.4563486 -0.4302919 -0.3794153 -0.3512545 -0.2398976 -0.2012297 0.2226648 0.2497340 0.3217558 0.3286981 0.3319707 0.3427607 0.4020289 0.4382601 0.4477970 0.4512200 0.4552358 0.4724598 0.5994431 0.6155373 0.6174028 0.6839807 0.7280399 0.8109037 0.8724910 0.8989397 0.9236818 0.9550299 0.9967093 1.1007221 1.1073316 1.1499907 1.1753466 1.1892181 1.1927684 1.2168706 1.2180620 1.2473792 1.2945159 1.2949346 1.3293031 1.3673677 1.4066482 1.4490260 1.5267215 1.5271485 1.6065166 1.6836433 1.7434491 1.7879844 1.8648087 1.9200664 1.9319866 1.9782787 1.9913885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.60000 4902 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836157 -3.3832508 -3.3817764 -3.3814130 -3.3763823 -3.3759854 -2.0033305 -2.0032681 -2.0032153 -2.0031512 -2.0030812 -2.0030268 -2.0022933 -2.0022676 -2.0021847 -2.0020977 -1.4565294 -0.4276926 -0.3811986 -0.3518099 -0.2413983 -0.2005944 0.2268428 0.2492825 0.3200740 0.3264550 0.3310493 0.3454549 0.3977376 0.4381318 0.4525446 0.4543637 0.4567159 0.4749578 0.5955570 0.6115633 0.6238816 0.6833145 0.7285617 0.8139940 0.8775848 0.8899180 0.9196364 0.9458182 1.0045683 1.0977118 1.1239151 1.1455525 1.1715763 1.1828529 1.2017705 1.2155793 1.2209430 1.2418216 1.2913223 1.2953744 1.3326787 1.3673635 1.4066745 1.4374251 1.5037494 1.5292683 1.6093372 1.6804211 1.7677648 1.7843955 1.8890432 1.9142960 1.9229363 1.9722412 1.9955234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.60000 4903 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832226 -3.3818024 -3.3811108 -3.3764122 -3.3759562 -2.0033386 -2.0032622 -2.0032140 -2.0031495 -2.0031080 -2.0030333 -2.0023020 -2.0022648 -2.0021935 -2.0021016 -1.4567028 -0.4245296 -0.3830405 -0.3529497 -0.2428233 -0.2000310 0.2316052 0.2488014 0.3184485 0.3237788 0.3302827 0.3483840 0.3935364 0.4377214 0.4553957 0.4577477 0.4602730 0.4773421 0.5910450 0.6069081 0.6292792 0.6799199 0.7301148 0.8205141 0.8798005 0.8841386 0.9114786 0.9462937 1.0145936 1.0923475 1.1332194 1.1477398 1.1666424 1.1713065 1.2057116 1.2130023 1.2265197 1.2409281 1.2879651 1.2951623 1.3348773 1.3544347 1.4218280 1.4288086 1.4820796 1.5343167 1.6148792 1.6792824 1.7662441 1.8017331 1.8922422 1.9010537 1.9399995 1.9625031 1.9941442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.60000 4904 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841991 -3.3831950 -3.3818274 -3.3808296 -3.3764400 -3.3759296 -2.0033182 -2.0032702 -2.0032112 -2.0031514 -2.0031099 -2.0030362 -2.0023028 -2.0022718 -2.0021984 -2.0021227 -1.4568654 -0.4208578 -0.3848636 -0.3546815 -0.2441891 -0.1995057 0.2364069 0.2488584 0.3169596 0.3207463 0.3295852 0.3514458 0.3895383 0.4374917 0.4564487 0.4611871 0.4651315 0.4795619 0.5866469 0.6013934 0.6331373 0.6751735 0.7325563 0.8283375 0.8761451 0.8795230 0.9107234 0.9522599 1.0255711 1.0872396 1.1266463 1.1512132 1.1618512 1.1674276 1.2033695 1.2121042 1.2333857 1.2444645 1.2845265 1.2933277 1.3211904 1.3586847 1.4199664 1.4394429 1.4632077 1.5416750 1.6252377 1.6794424 1.7562874 1.8196503 1.8823969 1.8941891 1.9472154 1.9665092 1.9845595 1.9958595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.60000 4905 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844539 -3.3831701 -3.3818513 -3.3805776 -3.3764651 -3.3759057 -2.0033259 -2.0032664 -2.0032153 -2.0031501 -2.0031260 -2.0030455 -2.0023158 -2.0022828 -2.0022045 -2.0021268 -1.4570140 -0.4167508 -0.3865893 -0.3569998 -0.2454919 -0.1989994 0.2400580 0.2505679 0.3153818 0.3178042 0.3288294 0.3545057 0.3858257 0.4376186 0.4570013 0.4644715 0.4695459 0.4816071 0.5829276 0.5950872 0.6353665 0.6700434 0.7355324 0.8359084 0.8669704 0.8760431 0.9220581 0.9597220 1.0354581 1.0823278 1.1173826 1.1348828 1.1605196 1.1780449 1.1983764 1.2109187 1.2398351 1.2489636 1.2778352 1.2884822 1.3067401 1.3736448 1.4099650 1.4455303 1.4571321 1.5505323 1.6406586 1.6801631 1.7446652 1.8264206 1.8734613 1.8906814 1.9296010 1.9560853 1.9829916 1.9979279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.60000 4906 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846748 -3.3831470 -3.3818716 -3.3803562 -3.3764868 -3.3758838 -2.0033088 -2.0032596 -2.0031987 -2.0031421 -2.0031121 -2.0030306 -2.0023060 -2.0022713 -2.0022004 -2.0021231 -1.4571456 -0.4123059 -0.3881377 -0.3598737 -0.2467055 -0.1985105 0.2416447 0.2546725 0.3126144 0.3162937 0.3279414 0.3574177 0.3825020 0.4382237 0.4571742 0.4675011 0.4729462 0.4835181 0.5800411 0.5888843 0.6355344 0.6654055 0.7389136 0.8381433 0.8585559 0.8797566 0.9386987 0.9672625 1.0403243 1.0777100 1.1071623 1.1238571 1.1564771 1.1878725 1.1935135 1.2105221 1.2452137 1.2525222 1.2627470 1.2856445 1.3013108 1.3896992 1.3993144 1.4368925 1.4700296 1.5606528 1.6597262 1.6818028 1.7334310 1.8227505 1.8601420 1.8910249 1.9062062 1.9401881 1.9863556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.60000 4907 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848620 -3.3831284 -3.3818892 -3.3801704 -3.3765056 -3.3758663 -2.0033263 -2.0032557 -2.0032059 -2.0031541 -2.0031313 -2.0030370 -2.0023029 -2.0022822 -2.0022048 -2.0021291 -1.4572574 -0.4076640 -0.3894216 -0.3632403 -0.2477894 -0.1980551 0.2420812 0.2599768 0.3090259 0.3160464 0.3268618 0.3600147 0.3796402 0.4393771 0.4568687 0.4701494 0.4750778 0.4852946 0.5769860 0.5848597 0.6327871 0.6623799 0.7428371 0.8275777 0.8636466 0.8869795 0.9577656 0.9744546 1.0347311 1.0744953 1.0971695 1.1209265 1.1510378 1.1851737 1.1971028 1.2098561 1.2434173 1.2489789 1.2567063 1.2851805 1.2989557 1.3872523 1.3980486 1.4408844 1.4818266 1.5715134 1.6704690 1.6924939 1.7231975 1.8135375 1.8414709 1.8673243 1.9121533 1.9307245 1.9851139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 817.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.60000 4908 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850109 -3.3831137 -3.3819031 -3.3800240 -3.3765209 -3.3758522 -2.0033325 -2.0032484 -2.0032075 -2.0031739 -2.0031460 -2.0030621 -2.0023162 -2.0022826 -2.0022289 -2.0021309 -1.4573469 -0.4030595 -0.3903161 -0.3669769 -0.2486958 -0.1976581 0.2422135 0.2652791 0.3054018 0.3164983 0.3255709 0.3621421 0.3773466 0.4411272 0.4559611 0.4723160 0.4760602 0.4868350 0.5728050 0.5847948 0.6270693 0.6614023 0.7475617 0.8136692 0.8720652 0.8980957 0.9743505 0.9843707 1.0198291 1.0727208 1.0886623 1.1194443 1.1478981 1.1808038 1.2008627 1.2088182 1.2288886 1.2511353 1.2578751 1.2853917 1.2977771 1.3769400 1.3953964 1.4561348 1.4937789 1.5831804 1.6676497 1.7077817 1.7212618 1.7999774 1.8198848 1.8500375 1.9179034 1.9299933 1.9805674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.736 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.76000 0.60000 4909 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851194 -3.3831031 -3.3819127 -3.3799165 -3.3765313 -3.3758420 -2.0033275 -2.0032456 -2.0032031 -2.0031771 -2.0031442 -2.0030512 -2.0022965 -2.0022730 -2.0022239 -2.0021260 -1.4574123 -0.3989797 -0.3905639 -0.3708394 -0.2493795 -0.1973481 0.2422934 0.2698788 0.3021295 0.3175044 0.3240735 0.3636696 0.3757176 0.4434396 0.4543511 0.4739390 0.4763128 0.4879861 0.5690217 0.5875022 0.6197037 0.6616525 0.7531965 0.8005411 0.8787860 0.9131926 0.9797915 0.9965081 1.0090901 1.0702127 1.0826796 1.1083428 1.1548599 1.1791234 1.2008869 1.2070916 1.2186502 1.2522604 1.2587086 1.2861372 1.2979416 1.3682974 1.3911648 1.4697562 1.5076127 1.5958763 1.6610432 1.7009685 1.7398710 1.7824413 1.8057578 1.8424606 1.9144641 1.9399943 1.9691800 1.9947631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.60000 4910 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851850 -3.3830961 -3.3819188 -3.3798521 -3.3765377 -3.3758356 -2.0033263 -2.0032430 -2.0031928 -2.0031790 -2.0031505 -2.0030463 -2.0022991 -2.0022847 -2.0022229 -2.0021263 -1.4574522 -0.3963775 -0.3897748 -0.3742547 -0.2498050 -0.1971505 0.2423543 0.2731458 0.2996934 0.3189232 0.3224187 0.3645476 0.3747761 0.4461601 0.4520801 0.4749353 0.4762571 0.4886727 0.5665853 0.5915645 0.6125571 0.6621632 0.7592022 0.7897593 0.8829047 0.9309052 0.9732872 0.9877362 1.0287070 1.0642763 1.0799795 1.0931468 1.1670505 1.1788518 1.1940649 1.2062664 1.2138362 1.2527085 1.2591783 1.2859929 1.2989544 1.3624543 1.3882051 1.4770393 1.5204347 1.6093015 1.6526847 1.6910198 1.7536267 1.7688384 1.8009400 1.8404734 1.9119603 1.9431150 1.9602203 1.9936813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.80000 0.60000 4911 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852070 -3.3830937 -3.3819205 -3.3798303 -3.3765404 -3.3758334 -2.0033190 -2.0032382 -2.0031840 -2.0031803 -2.0031502 -2.0030280 -2.0022984 -2.0022834 -2.0022161 -2.0021287 -1.4574655 -0.3956500 -0.3889468 -0.3758189 -0.2499493 -0.1970824 0.2423789 0.2743666 0.2987532 0.3203153 0.3209600 0.3648259 0.3744768 0.4484801 0.4499127 0.4752787 0.4761958 0.4888983 0.5657526 0.5941342 0.6089119 0.6623882 0.7625641 0.7847667 0.8842948 0.9447276 0.9600226 0.9872107 1.0457732 1.0537864 1.0798619 1.0857398 1.1763107 1.1788620 1.1862910 1.2062981 1.2127288 1.2528634 1.2592769 1.2858380 1.2997027 1.3603540 1.3871970 1.4792604 1.5257337 1.6173672 1.6468694 1.6861920 1.7585261 1.7635570 1.8006732 1.8406228 1.9115467 1.9384838 1.9614679 1.9956329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.22000 0.62000 4912 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851102 -3.3834599 -3.3815920 -3.3799593 -3.3763565 -3.3760031 -2.0033430 -2.0033319 -2.0032012 -2.0031712 -2.0030369 -2.0029861 -2.0023127 -2.0022998 -2.0021627 -2.0021090 -1.4549194 -0.4158774 -0.3779873 -0.3747228 -0.2306532 -0.2015634 0.2153814 0.2424020 0.3103052 0.3296709 0.3421493 0.3584106 0.3917223 0.4216784 0.4364095 0.4593694 0.4605723 0.4732798 0.5560286 0.5693147 0.6175650 0.6224509 0.7875488 0.8499120 0.8648315 0.9109419 0.9439818 0.9737429 1.0303784 1.0998067 1.1309080 1.1660726 1.1766309 1.1927470 1.2037049 1.2088751 1.2422386 1.2758455 1.2888993 1.3061222 1.3272999 1.3896495 1.4160524 1.4511847 1.4653668 1.6363332 1.6805978 1.7258568 1.7937187 1.8092976 1.8551036 1.8659393 1.9087713 1.9365472 1.9681343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.24000 0.62000 4913 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852389 -3.3834726 -3.3815801 -3.3798335 -3.3763686 -3.3759902 -2.0033461 -2.0033282 -2.0031948 -2.0031656 -2.0030459 -2.0029916 -2.0023335 -2.0023074 -2.0021680 -2.0021097 -1.4548757 -0.4117732 -0.3822724 -0.3750831 -0.2316255 -0.1999851 0.2145810 0.2427877 0.3084333 0.3314989 0.3416232 0.3596988 0.3897936 0.4234567 0.4344136 0.4588972 0.4618219 0.4742231 0.5555627 0.5681094 0.6131652 0.6213524 0.7952257 0.8486365 0.8625939 0.9100039 0.9391607 0.9596660 1.0498159 1.1069316 1.1470904 1.1643728 1.1689577 1.1920518 1.2062398 1.2144196 1.2483412 1.2748470 1.2870151 1.3067814 1.3266083 1.3801996 1.4015504 1.4489772 1.4689085 1.6503973 1.6773898 1.7349152 1.7809866 1.8046778 1.8557443 1.8896888 1.9210476 1.9334944 1.9626197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.26000 0.62000 4914 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853260 -3.3834810 -3.3815722 -3.3797475 -3.3763766 -3.3759816 -2.0033345 -2.0033217 -2.0031970 -2.0031671 -2.0030458 -2.0029877 -2.0023324 -2.0022989 -2.0021644 -2.0021006 -1.4548465 -0.4079203 -0.3862610 -0.3753235 -0.2323381 -0.1988401 0.2139909 0.2430062 0.3071823 0.3336200 0.3404905 0.3605535 0.3884754 0.4255372 0.4323493 0.4584387 0.4627402 0.4745305 0.5548749 0.5690849 0.6083507 0.6211745 0.8020272 0.8467021 0.8622467 0.9080647 0.9339791 0.9508670 1.0691224 1.1123083 1.1514783 1.1586332 1.1741170 1.1910766 1.2048333 1.2217703 1.2469061 1.2730485 1.2834013 1.3156421 1.3294951 1.3668462 1.3866699 1.4534533 1.4714745 1.6658210 1.6762435 1.7360469 1.7640909 1.8075199 1.8452826 1.9096277 1.9281742 1.9457220 1.9673080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.28000 0.62000 4915 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853701 -3.3834851 -3.3815682 -3.3797048 -3.3763807 -3.3759771 -2.0033272 -2.0033140 -2.0031950 -2.0031637 -2.0030606 -2.0029845 -2.0023338 -2.0023097 -2.0021750 -2.0021038 -1.4548319 -0.4052085 -0.3890422 -0.3754475 -0.2327128 -0.1982404 0.2136823 0.2430923 0.3065576 0.3355714 0.3390780 0.3609765 0.3877993 0.4277148 0.4302358 0.4581676 0.4632176 0.4745622 0.5543954 0.5703983 0.6052239 0.6211445 0.8063989 0.8445850 0.8630684 0.9067180 0.9294490 0.9477265 1.0830694 1.1161004 1.1418849 1.1574337 1.1871589 1.1907607 1.1996044 1.2286862 1.2389677 1.2729017 1.2829310 1.3247641 1.3328169 1.3553690 1.3765406 1.4571619 1.4727832 1.6685787 1.6928133 1.7171391 1.7624893 1.8119798 1.8348187 1.9141307 1.9411590 1.9496380 1.9808666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1214.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.8, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.58000 0.62000 4916 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831813 -3.3830942 -3.3819374 -3.3818478 -3.3763166 -3.3760480 -2.0033197 -2.0032654 -2.0032109 -2.0031477 -2.0030582 -2.0030338 -2.0022885 -2.0022705 -2.0021803 -2.0021076 -1.4561813 -0.4323445 -0.3779225 -0.3510084 -0.2386868 -0.2015087 0.2189892 0.2497339 0.3236174 0.3310949 0.3329349 0.3400954 0.4063197 0.4378413 0.4432847 0.4483979 0.4541246 0.4705248 0.6054478 0.6106949 0.6169002 0.6840248 0.7259095 0.8099492 0.8677802 0.9049353 0.9251910 0.9670313 0.9933464 1.0973476 1.1025252 1.1533228 1.1770357 1.1864596 1.1910368 1.2153535 1.2205072 1.2566561 1.2964260 1.2964980 1.3276515 1.3534655 1.4127105 1.4686935 1.5261466 1.5478057 1.6036508 1.6866112 1.7128405 1.7933406 1.8357813 1.9213277 1.9487827 1.9819544 1.9829240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.62000 4917 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834733 -3.3830994 -3.3819289 -3.3815571 -3.3763496 -3.3760163 -2.0033250 -2.0032711 -2.0032049 -2.0031475 -2.0030706 -2.0030272 -2.0022894 -2.0022676 -2.0021813 -2.0020976 -1.4563306 -0.4301483 -0.3794919 -0.3515135 -0.2400529 -0.2007319 0.2225602 0.2490786 0.3218365 0.3289862 0.3323260 0.3426773 0.4019076 0.4372589 0.4484944 0.4513597 0.4550668 0.4729437 0.6010680 0.6108127 0.6199109 0.6834012 0.7258488 0.8126301 0.8717430 0.8957243 0.9232238 0.9561435 1.0003888 1.0934369 1.1189467 1.1525886 1.1740790 1.1857514 1.1990714 1.2172746 1.2188344 1.2474055 1.2923804 1.2970069 1.3302678 1.3679421 1.4044452 1.4484602 1.5179932 1.5327352 1.6042721 1.6831637 1.7428588 1.7870862 1.8649899 1.9181675 1.9346830 1.9769425 1.9890030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.62000 4918 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837857 -3.3830705 -3.3819558 -3.3812455 -3.3763805 -3.3759862 -2.0033275 -2.0032659 -2.0032037 -2.0031488 -2.0030802 -2.0030251 -2.0023070 -2.0022661 -2.0021872 -2.0020986 -1.4564759 -0.4273572 -0.3811740 -0.3525957 -0.2412987 -0.2000850 0.2269591 0.2482984 0.3200592 0.3263112 0.3318500 0.3455160 0.3975433 0.4364241 0.4526681 0.4546064 0.4574053 0.4753378 0.5950276 0.6079684 0.6251717 0.6797001 0.7267929 0.8194307 0.8758891 0.8870869 0.9181957 0.9521953 1.0099476 1.0877530 1.1352193 1.1504497 1.1708063 1.1775110 1.2085030 1.2158675 1.2217274 1.2395108 1.2886023 1.2968566 1.3347406 1.3692700 1.4071048 1.4344569 1.4980640 1.5333416 1.6079258 1.6817727 1.7643595 1.7863864 1.8851974 1.9134881 1.9287553 1.9657524 1.9896811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.62000 4919 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840790 -3.3830420 -3.3819832 -3.3809528 -3.3764093 -3.3759584 -2.0033345 -2.0032605 -2.0032050 -2.0031503 -2.0030990 -2.0030351 -2.0023074 -2.0022755 -2.0021955 -2.0021105 -1.4566142 -0.4240177 -0.3828958 -0.3542621 -0.2424573 -0.1995292 0.2318757 0.2477717 0.3184005 0.3231244 0.3313914 0.3485082 0.3933615 0.4358124 0.4542349 0.4580015 0.4619367 0.4776386 0.5889041 0.6038334 0.6292600 0.6745800 0.7287404 0.8277424 0.8755483 0.8846916 0.9111404 0.9560983 1.0208848 1.0824241 1.1375058 1.1568037 1.1620321 1.1716083 1.2067011 1.2174509 1.2267710 1.2391097 1.2849789 1.2958567 1.3339344 1.3618411 1.4227082 1.4245354 1.4783408 1.5382755 1.6159739 1.6817485 1.7618268 1.8043814 1.8892070 1.9008501 1.9442213 1.9541718 1.9851978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.62000 4920 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843482 -3.3830157 -3.3820075 -3.3806849 -3.3764350 -3.3759330 -2.0033214 -2.0032483 -2.0032031 -2.0031452 -2.0031081 -2.0030353 -2.0023108 -2.0022705 -2.0021967 -2.0021090 -1.4567429 -0.4201901 -0.3845807 -0.3565082 -0.2435476 -0.1990302 0.2365889 0.2482005 0.3167980 0.3197172 0.3308137 0.3515357 0.3894563 0.4355608 0.4548445 0.4613510 0.4666468 0.4798120 0.5835032 0.5983066 0.6318524 0.6691644 0.7314836 0.8354220 0.8730222 0.8797416 0.9152220 0.9630429 1.0317963 1.0777049 1.1302344 1.1449491 1.1645833 1.1760240 1.2013036 1.2158370 1.2341396 1.2438934 1.2810352 1.2932990 1.3187330 1.3719297 1.4110961 1.4420020 1.4620749 1.5454358 1.6294063 1.6822923 1.7524380 1.8203187 1.8844100 1.8927870 1.9384149 1.9595011 1.9699604 1.9944452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.62000 4921 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845867 -3.3829919 -3.3820297 -3.3804479 -3.3764589 -3.3759101 -2.0033210 -2.0032622 -2.0032015 -2.0031468 -2.0031075 -2.0030397 -2.0023112 -2.0022768 -2.0021987 -2.0021230 -1.4568591 -0.4159549 -0.3861533 -0.3593105 -0.2445695 -0.1985678 0.2397112 0.2508528 0.3142063 0.3173503 0.3300340 0.3544623 0.3859050 0.4357563 0.4550397 0.4645006 0.4705715 0.4818374 0.5792426 0.5919945 0.6326308 0.6641424 0.7348918 0.8393421 0.8674480 0.8789266 0.9293894 0.9705399 1.0399152 1.0734776 1.1205101 1.1315702 1.1624158 1.1863019 1.1955786 1.2138421 1.2405723 1.2486007 1.2736338 1.2882380 1.3065009 1.3883780 1.3990646 1.4466075 1.4609088 1.5543196 1.6479321 1.6828098 1.7421001 1.8247923 1.8704300 1.8960248 1.9182830 1.9394895 1.9785056 1.9980888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.62000 4922 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847910 -3.3829713 -3.3820489 -3.3802445 -3.3764795 -3.3758902 -2.0033272 -2.0032571 -2.0032019 -2.0031603 -2.0031116 -2.0030267 -2.0023088 -2.0022726 -2.0022138 -2.0021225 -1.4569603 -0.4114185 -0.3875383 -0.3626193 -0.2455033 -0.1981391 0.2408928 0.2558649 0.3101800 0.3166618 0.3290055 0.3571429 0.3827926 0.4364848 0.4548139 0.4673305 0.4733308 0.4837236 0.5761625 0.5861025 0.6308316 0.6604078 0.7390422 0.8331968 0.8683771 0.8843206 0.9479331 0.9776513 1.0400604 1.0704179 1.1100101 1.1252653 1.1577385 1.1893680 1.1952655 1.2120516 1.2451736 1.2492287 1.2624407 1.2851036 1.3016950 1.3849668 1.4031287 1.4447117 1.4736560 1.5645570 1.6674700 1.6846680 1.7324531 1.8200333 1.8528132 1.8781729 1.9155707 1.9309976 1.9797881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.62000 4923 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849594 -3.3829549 -3.3820648 -3.3800775 -3.3764962 -3.3758743 -2.0033286 -2.0032542 -2.0032040 -2.0031677 -2.0031289 -2.0030349 -2.0023135 -2.0022710 -2.0022240 -2.0021226 -1.4570442 -0.4067366 -0.3886554 -0.3663407 -0.2463155 -0.1977563 0.2412711 0.2618000 0.3057538 0.3167961 0.3277046 0.3594338 0.3802015 0.4377960 0.4540465 0.4697402 0.4748701 0.4854076 0.5734785 0.5824604 0.6260126 0.6586498 0.7441737 0.8203155 0.8755737 0.8936768 0.9680963 0.9844853 1.0291289 1.0697223 1.1005944 1.1248989 1.1510941 1.1853104 1.2001387 1.2106346 1.2374664 1.2491498 1.2603498 1.2847413 1.2995140 1.3732343 1.4039405 1.4562367 1.4866848 1.5761233 1.6714085 1.7012482 1.7243171 1.8094468 1.8322815 1.8525326 1.9250290 1.9282283 1.9802646 1.9985476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.62000 4924 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850890 -3.3829425 -3.3820775 -3.3799509 -3.3765099 -3.3758622 -2.0033404 -2.0032599 -2.0032082 -2.0031771 -2.0031395 -2.0030514 -2.0023052 -2.0022876 -2.0022236 -2.0021282 -1.4571089 -0.4021734 -0.3893956 -0.3703014 -0.2469682 -0.1974400 0.2414516 0.2676757 0.3013107 0.3175490 0.3261436 0.3612055 0.3782197 0.4397071 0.4526282 0.4716295 0.4754545 0.4867543 0.5703296 0.5824865 0.6190656 0.6584102 0.7505343 0.8063001 0.8825434 0.9073183 0.9826786 0.9959397 1.0124086 1.0703690 1.0915870 1.1190776 1.1513724 1.1834107 1.2015915 1.2083735 1.2261850 1.2506509 1.2614968 1.2851155 1.2987985 1.3628760 1.3992132 1.4703126 1.5022167 1.5889728 1.6656307 1.7129502 1.7278405 1.7927253 1.8123556 1.8395070 1.9201432 1.9403226 1.9783960 1.9882670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.62000 4925 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851759 -3.3829338 -3.3820854 -3.3798645 -3.3765180 -3.3758539 -2.0033327 -2.0032492 -2.0032052 -2.0031773 -2.0031395 -2.0030516 -2.0023002 -2.0022808 -2.0022237 -2.0021265 -1.4571529 -0.3982694 -0.3895680 -0.3741349 -0.2474255 -0.1972128 0.2415781 0.2728226 0.2972316 0.3188201 0.3243764 0.3623872 0.3769112 0.4421556 0.4505333 0.4729397 0.4755359 0.4876735 0.5676174 0.5852094 0.6116335 0.6587574 0.7582245 0.7929668 0.8874156 0.9243340 0.9846392 0.9919127 1.0207414 1.0715037 1.0817840 1.1046556 1.1615788 1.1832883 1.1984927 1.2054224 1.2201286 1.2513283 1.2627408 1.2850609 1.2998020 1.3551669 1.3948827 1.4787283 1.5189754 1.6034959 1.6573803 1.7041475 1.7458671 1.7758764 1.8016671 1.8342958 1.9165043 1.9493777 1.9647126 1.9901604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 909.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.78000 0.62000 4926 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852196 -3.3829287 -3.3820893 -3.3798221 -3.3765228 -3.3758494 -2.0033334 -2.0032430 -2.0031902 -2.0031807 -2.0031436 -2.0030265 -2.0023043 -2.0022985 -2.0022192 -2.0021291 -1.4571752 -0.3960027 -0.3891095 -0.3769144 -0.2476612 -0.1970937 0.2416505 0.2762197 0.2943952 0.3204164 0.3225509 0.3629660 0.3762650 0.4449492 0.4479138 0.4736093 0.4754623 0.4881285 0.5661384 0.5885251 0.6059102 0.6590656 0.7665854 0.7816561 0.8899200 0.9423687 0.9682990 0.9905493 1.0436954 1.0657148 1.0735799 1.0941062 1.1743134 1.1827375 1.1892573 1.2047880 1.2183243 1.2515136 1.2634630 1.2845477 1.3012104 1.3508402 1.3925087 1.4823478 1.5299650 1.6175876 1.6480332 1.6955023 1.7551759 1.7670320 1.7989815 1.8324330 1.9145677 1.9496316 1.9575937 1.9989400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.22000 0.64000 4927 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851613 -3.3832942 -3.3817534 -3.3799057 -3.3763797 -3.3759806 -2.0033375 -2.0033207 -2.0032009 -2.0031693 -2.0030480 -2.0029939 -2.0023161 -2.0023034 -2.0021689 -2.0021074 -1.4551639 -0.4132327 -0.3787410 -0.3759252 -0.2332868 -0.2004905 0.2164270 0.2470818 0.3065895 0.3296706 0.3402578 0.3599113 0.3894350 0.4251006 0.4379940 0.4606412 0.4619487 0.4737759 0.5596305 0.5700340 0.6222833 0.6241547 0.7885930 0.8495419 0.8621716 0.9137342 0.9341069 0.9638909 1.0335418 1.0958087 1.1356528 1.1594053 1.1694744 1.1962042 1.2022420 1.2118236 1.2450300 1.2772099 1.2890286 1.3034537 1.3269750 1.3856978 1.4021435 1.4426165 1.4598845 1.6422885 1.6858646 1.7281988 1.7922264 1.8040305 1.8588002 1.8821221 1.9154355 1.9363785 1.9628449 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.24000 0.64000 4928 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852689 -3.3833049 -3.3817433 -3.3797995 -3.3763902 -3.3759695 -2.0033301 -2.0033192 -2.0031968 -2.0031670 -2.0030522 -2.0029909 -2.0023293 -2.0022973 -2.0021648 -2.0021022 -1.4551388 -0.4091118 -0.3828999 -0.3763245 -0.2342417 -0.1990703 0.2158074 0.2474860 0.3048573 0.3316626 0.3394824 0.3610842 0.3877228 0.4270795 0.4360878 0.4602755 0.4631950 0.4742959 0.5588324 0.5700287 0.6185020 0.6232582 0.7959358 0.8451860 0.8622065 0.9127130 0.9306528 0.9506347 1.0532449 1.1026076 1.1459403 1.1571872 1.1661656 1.1975057 1.2028894 1.2169196 1.2464406 1.2751740 1.2845584 1.3086906 1.3287681 1.3725710 1.3882823 1.4459658 1.4633613 1.6574985 1.6806325 1.7354053 1.7721783 1.8056653 1.8504676 1.9049418 1.9306089 1.9401240 1.9597430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.26000 0.64000 4929 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853348 -3.3833111 -3.3817372 -3.3797354 -3.3763964 -3.3759630 -2.0033233 -2.0033108 -2.0031952 -2.0031641 -2.0030673 -2.0029875 -2.0023308 -2.0023085 -2.0021759 -2.0021057 -1.4551237 -0.4056295 -0.3864331 -0.3765465 -0.2348487 -0.1981663 0.2153989 0.2476940 0.3038203 0.3337857 0.3381831 0.3617788 0.3866659 0.4292087 0.4341184 0.4599997 0.4639778 0.4743600 0.5579541 0.5713294 0.6146832 0.6234254 0.8020050 0.8405840 0.8636754 0.9114707 0.9273317 0.9429262 1.0700720 1.1088439 1.1415622 1.1492997 1.1799838 1.1973964 1.2005618 1.2230036 1.2397084 1.2742233 1.2826324 1.3163583 1.3336885 1.3583890 1.3765444 1.4512478 1.4656031 1.6719236 1.6809461 1.7257031 1.7642765 1.8085289 1.8396725 1.9211240 1.9330514 1.9520502 1.9691129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.28000 0.64000 4930 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853570 -3.3833135 -3.3817354 -3.3797135 -3.3763982 -3.3759609 -2.0033161 -2.0033019 -2.0031930 -2.0031582 -2.0030735 -2.0030078 -2.0023271 -2.0023022 -2.0021616 -2.0021128 -1.4551187 -0.4040977 -0.3879834 -0.3766208 -0.2350566 -0.1978565 0.2152576 0.2477544 0.3034771 0.3352324 0.3370272 0.3620064 0.3863128 0.4307096 0.4326937 0.4598981 0.4642398 0.4743352 0.5576130 0.5720311 0.6131938 0.6234921 0.8045837 0.8384162 0.8645470 0.9110325 0.9253840 0.9408504 1.0772969 1.1127592 1.1351543 1.1473838 1.1925167 1.1935655 1.1973261 1.2301618 1.2309326 1.2744156 1.2823977 1.3200482 1.3393782 1.3490200 1.3717950 1.4534291 1.4663858 1.6732633 1.6936517 1.7100931 1.7650483 1.8105260 1.8343660 1.9234232 1.9391969 1.9532508 1.9784893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 998.197 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.56000 0.64000 4931 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830298 -3.3829401 -3.3820924 -3.3820005 -3.3762832 -3.3760805 -2.0033281 -2.0032774 -2.0031934 -2.0031499 -2.0030533 -2.0030401 -2.0022897 -2.0022788 -2.0021769 -2.0020893 -1.4560483 -0.4339822 -0.3766597 -0.3508130 -0.2375316 -0.2020571 0.2160592 0.2500903 0.3255269 0.3327474 0.3338362 0.3375704 0.4106872 0.4376702 0.4387446 0.4458759 0.4533895 0.4687073 0.6030927 0.6125807 0.6181173 0.6833892 0.7246503 0.8098031 0.8648566 0.9097788 0.9271080 0.9779430 0.9911992 1.0951770 1.0982397 1.1491025 1.1723330 1.1850498 1.1908074 1.2159846 1.2219640 1.2640546 1.2981812 1.2991947 1.3254757 1.3403878 1.4174342 1.4951899 1.5279765 1.5668928 1.6041239 1.6810437 1.6893581 1.7961006 1.8079696 1.9229850 1.9539572 1.9832748 1.9834985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.64000 4932 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833268 -3.3829459 -3.3820841 -3.3817044 -3.3763163 -3.3760479 -2.0033235 -2.0032631 -2.0032045 -2.0031442 -2.0030635 -2.0030283 -2.0022898 -2.0022700 -2.0021791 -2.0020980 -1.4561634 -0.4322095 -0.3779736 -0.3512641 -0.2388340 -0.2010632 0.2188911 0.2491812 0.3236932 0.3312181 0.3333895 0.3399946 0.4061644 0.4363507 0.4445659 0.4485752 0.4538476 0.4709744 0.6051927 0.6082002 0.6192432 0.6830370 0.7238837 0.8120021 0.8674078 0.9003924 0.9266947 0.9674473 0.9970350 1.0900748 1.1138912 1.1537220 1.1751631 1.1855842 1.1944060 1.2168570 1.2204885 1.2560501 1.2938029 1.2989601 1.3261407 1.3569376 1.4106772 1.4687693 1.5227718 1.5487516 1.6013472 1.6857821 1.7126982 1.7920109 1.8361071 1.9188419 1.9483757 1.9810684 1.9842715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.64000 4933 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836481 -3.3829166 -3.3821119 -3.3813843 -3.3763485 -3.3760176 -2.0033267 -2.0032718 -2.0032044 -2.0031528 -2.0030696 -2.0030262 -2.0022894 -2.0022674 -2.0021862 -2.0020997 -1.4562773 -0.4298169 -0.3794496 -0.3522858 -0.2399701 -0.2002524 0.2227037 0.2480908 0.3217778 0.3288260 0.3332382 0.3427066 0.4016407 0.4351046 0.4496633 0.4516904 0.4551686 0.4732880 0.5980918 0.6084687 0.6226329 0.6792142 0.7240828 0.8189864 0.8708785 0.8901751 0.9260550 0.9597630 1.0059319 1.0838641 1.1308249 1.1552217 1.1727848 1.1807719 1.2052210 1.2172620 1.2205825 1.2435930 1.2892345 1.2984593 1.3302975 1.3747208 1.4027361 1.4472472 1.5109666 1.5390112 1.6024321 1.6842806 1.7423887 1.7860507 1.8627726 1.9166451 1.9367050 1.9711025 1.9848782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.64000 4934 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839526 -3.3828872 -3.3821404 -3.3810807 -3.3763781 -3.3759883 -2.0033265 -2.0032644 -2.0032045 -2.0031425 -2.0030793 -2.0030268 -2.0022997 -2.0022634 -2.0021878 -2.0021014 -1.4563877 -0.4268427 -0.3810200 -0.3538838 -0.2409768 -0.1995919 0.2273230 0.2471091 0.3199499 0.3257700 0.3330736 0.3456036 0.3972795 0.4341517 0.4521116 0.4549735 0.4588913 0.4755911 0.5906711 0.6062479 0.6261366 0.6738167 0.7253118 0.8279064 0.8730691 0.8856628 0.9193539 0.9603924 1.0165880 1.0781752 1.1425777 1.1561101 1.1684811 1.1745393 1.2095905 1.2201686 1.2222039 1.2358006 1.2852599 1.2977057 1.3361747 1.3723537 1.4125815 1.4305828 1.4934518 1.5389028 1.6079280 1.6842580 1.7604760 1.7888819 1.8790271 1.9118952 1.9354282 1.9573042 1.9824988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.64000 4935 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842346 -3.3828596 -3.3821666 -3.3808001 -3.3764055 -3.3759613 -2.0033278 -2.0032599 -2.0032029 -2.0031447 -2.0030961 -2.0030278 -2.0023022 -2.0022730 -2.0021937 -2.0021081 -1.4564923 -0.4233386 -0.3826121 -0.3560535 -0.2418894 -0.1990416 0.2323490 0.2466664 0.3182527 0.3222484 0.3327368 0.3485750 0.3931806 0.4335524 0.4528144 0.4583098 0.4637169 0.4778236 0.5839869 0.6016327 0.6287158 0.6681975 0.7275171 0.8359319 0.8725109 0.8862262 0.9143943 0.9662974 1.0278225 1.0732806 1.1409413 1.1542359 1.1636408 1.1766174 1.2040696 1.2188915 1.2293254 1.2383670 1.2815455 1.2963613 1.3312655 1.3717282 1.4159479 1.4319688 1.4763886 1.5431198 1.6188237 1.6846962 1.7577339 1.8069825 1.8846627 1.8989957 1.9436613 1.9510319 1.9697161 1.9984637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 868.428 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.66000 0.64000 4936 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844893 -3.3828347 -3.3821901 -3.3805478 -3.3764300 -3.3759371 -2.0033217 -2.0032506 -2.0032029 -2.0031457 -2.0031041 -2.0030301 -2.0023107 -2.0022842 -2.0021992 -2.0021069 -1.4565887 -0.4193712 -0.3841512 -0.3587770 -0.2427298 -0.1985665 0.2367979 0.2476794 0.3161391 0.3190171 0.3321356 0.3514928 0.3894174 0.4333744 0.4529893 0.4615290 0.4680746 0.4799531 0.5785013 0.5953831 0.6298192 0.6629821 0.7306292 0.8405331 0.8730379 0.8829843 0.9220398 0.9735985 1.0377447 1.0691789 1.1328812 1.1405635 1.1658373 1.1843736 1.1976901 1.2149169 1.2368066 1.2440125 1.2771599 1.2931799 1.3160148 1.3857133 1.4021708 1.4490667 1.4633318 1.5497729 1.6353067 1.6849828 1.7494504 1.8203894 1.8806334 1.8933234 1.9311530 1.9388780 1.9690201 1.9935332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.64000 4937 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847114 -3.3828128 -3.3822112 -3.3803271 -3.3764527 -3.3759156 -2.0033389 -2.0032630 -2.0032045 -2.0031609 -2.0031092 -2.0030343 -2.0023141 -2.0022773 -2.0022125 -2.0021225 -1.4566747 -0.4150281 -0.3855655 -0.3620133 -0.2435016 -0.1981452 0.2392295 0.2514303 0.3122862 0.3175904 0.3312252 0.3542258 0.3860723 0.4336858 0.4527799 0.4644949 0.4714291 0.4819484 0.5745543 0.5886267 0.6286894 0.6587888 0.7346991 0.8380654 0.8747841 0.8838111 0.9384088 0.9806819 1.0426663 1.0658268 1.1224007 1.1317945 1.1634953 1.1920340 1.1926890 1.2118478 1.2425077 1.2473666 1.2705901 1.2877318 1.3059437 1.3857843 1.4046726 1.4522204 1.4676441 1.5585314 1.6558973 1.6846522 1.7408241 1.8226068 1.8628382 1.8908738 1.9161624 1.9278274 1.9723780 1.9985867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.245 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.64000 4938 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848984 -3.3827942 -3.3822287 -3.3801414 -3.3764711 -3.3758977 -2.0033319 -2.0032595 -2.0032012 -2.0031645 -2.0031134 -2.0030236 -2.0023026 -2.0022859 -2.0022154 -2.0021264 -1.4567482 -0.4104278 -0.3867844 -0.3656896 -0.2441904 -0.1977723 0.2400347 0.2572874 0.3074904 0.3173271 0.3299937 0.3566421 0.3832145 0.4345544 0.4521086 0.4670990 0.4735780 0.4837759 0.5722002 0.5826200 0.6246559 0.6563353 0.7398890 0.8279459 0.8803088 0.8908106 0.9583941 0.9870777 1.0372675 1.0645833 1.1139849 1.1287340 1.1572144 1.1881488 1.1982792 1.2099127 1.2415307 1.2484305 1.2651478 1.2847767 1.3019313 1.3725851 1.4116752 1.4583091 1.4806683 1.5693404 1.6723018 1.6893103 1.7332216 1.8168225 1.8435490 1.8608701 1.9234193 1.9297187 1.9716376 1.9994856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.64000 4939 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850480 -3.3827801 -3.3822429 -3.3799947 -3.3764862 -3.3758836 -2.0033403 -2.0032573 -2.0032053 -2.0031750 -2.0031301 -2.0030300 -2.0023051 -2.0022906 -2.0022197 -2.0021251 -1.4568074 -0.4057490 -0.3877353 -0.3696772 -0.2447710 -0.1974563 0.2403268 0.2638405 0.3023439 0.3177545 0.3284540 0.3586175 0.3809240 0.4360079 0.4508613 0.4692353 0.4746306 0.4853194 0.5706249 0.5790072 0.6181546 0.6555159 0.7464050 0.8145765 0.8870841 0.9025334 0.9783997 0.9941113 1.0224298 1.0654442 1.1061201 1.1274958 1.1508820 1.1865804 1.2000297 1.2086134 1.2319927 1.2504236 1.2648158 1.2847602 1.3002117 1.3603429 1.4082972 1.4726297 1.4958555 1.5819675 1.6699454 1.7104325 1.7268510 1.8035645 1.8225104 1.8391138 1.9203262 1.9427134 1.9745049 1.9902140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.64000 4940 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851562 -3.3827693 -3.3822532 -3.3798878 -3.3764966 -3.3758733 -2.0033372 -2.0032576 -2.0032031 -2.0031759 -2.0031323 -2.0030427 -2.0023016 -2.0022850 -2.0022217 -2.0021259 -1.4568508 -0.4013106 -0.3883245 -0.3737290 -0.2452133 -0.1972126 0.2404961 0.2703601 0.2970600 0.3187510 0.3266771 0.3600619 0.3792744 0.4380249 0.4489979 0.4708255 0.4749621 0.4864719 0.5684914 0.5793439 0.6105916 0.6555423 0.7544006 0.8006731 0.8924295 0.9182720 0.9890974 1.0004203 1.0131765 1.0670057 1.0968625 1.1165099 1.1564508 1.1867514 1.1996708 1.2041466 1.2253510 1.2513729 1.2663381 1.2849558 1.3005977 1.3502760 1.4031190 1.4824382 1.5147701 1.5967359 1.6624450 1.7167392 1.7348705 1.7854442 1.8054122 1.8302508 1.9177921 1.9491906 1.9742227 1.9847479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1096.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.76000 0.64000 4941 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852221 -3.3827628 -3.3822595 -3.3798236 -3.3765033 -3.3758671 -2.0033431 -2.0032551 -2.0031981 -2.0031822 -2.0031366 -2.0030326 -2.0023106 -2.0023011 -2.0022194 -2.0021312 -1.4568773 -0.3977874 -0.3884338 -0.3772721 -0.2454907 -0.1970576 0.2406071 0.2762544 0.2919841 0.3201334 0.3248307 0.3609286 0.3782831 0.4404343 0.4466582 0.4718084 0.4749598 0.4871688 0.5665906 0.5822323 0.6036584 0.6557655 0.7639305 0.7873091 0.8958127 0.9362590 0.9808471 0.9926018 1.0353391 1.0684542 1.0819363 1.1050825 1.1683511 1.1869723 1.1936066 1.2003303 1.2232533 1.2514560 1.2678376 1.2841817 1.3022981 1.3432203 1.3993030 1.4872174 1.5305874 1.6131789 1.6527146 1.7066730 1.7497736 1.7725213 1.7975629 1.8258717 1.9159159 1.9514382 1.9599551 1.9985480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.64000 4942 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852442 -3.3827602 -3.3822613 -3.3798019 -3.3765053 -3.3758646 -2.0033296 -2.0032436 -2.0031871 -2.0031804 -2.0031366 -2.0030285 -2.0023134 -2.0022902 -2.0022155 -2.0021301 -1.4568862 -0.3963687 -0.3882773 -0.3788913 -0.2455853 -0.1970044 0.2406490 0.2794545 0.2890681 0.3211249 0.3236883 0.3612150 0.3779553 0.4422317 0.4448820 0.4721452 0.4749243 0.4874039 0.5658809 0.5842424 0.6003317 0.6558709 0.7744206 0.7755009 0.8969789 0.9500411 0.9663633 0.9933022 1.0576631 1.0618585 1.0690876 1.1016413 1.1802620 1.1818106 1.1884309 1.2001517 1.2228404 1.2514559 1.2685259 1.2837800 1.3034547 1.3405862 1.3980088 1.4886963 1.5366638 1.6243858 1.6450322 1.7012102 1.7544421 1.7688350 1.7963536 1.8244531 1.9152398 1.9527608 1.9532315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.22000 0.66000 4943 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852020 -3.3831259 -3.3819179 -3.3798626 -3.3764033 -3.3759587 -2.0033287 -2.0033092 -2.0032023 -2.0031728 -2.0030734 -2.0030049 -2.0023299 -2.0023113 -2.0021777 -2.0021071 -1.4554283 -0.4104019 -0.3794850 -0.3771731 -0.2360953 -0.1994283 0.2177761 0.2520121 0.3027029 0.3295964 0.3380556 0.3617987 0.3871093 0.4287003 0.4397692 0.4619922 0.4635704 0.4740889 0.5623998 0.5714863 0.6249180 0.6284433 0.7903583 0.8454514 0.8620863 0.9175439 0.9257532 0.9544047 1.0370572 1.0917418 1.1362602 1.1539778 1.1615619 1.1925291 1.2046781 1.2155906 1.2457266 1.2771814 1.2855672 1.3024299 1.3284729 1.3813971 1.3887705 1.4381140 1.4577261 1.6487226 1.6876413 1.7321238 1.7827474 1.8044890 1.8546424 1.8926532 1.9242526 1.9386335 1.9594841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2026.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 617.605 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.70000 0.24000 0.66000 4944 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852888 -3.3831343 -3.3819097 -3.3797765 -3.3764113 -3.3759499 -2.0033223 -2.0033042 -2.0032001 -2.0031640 -2.0030814 -2.0030073 -2.0023285 -2.0023015 -2.0021621 -2.0021114 -1.4554174 -0.4064432 -0.3833484 -0.3776008 -0.2369643 -0.1982232 0.2173047 0.2524162 0.3011857 0.3316390 0.3370941 0.3628223 0.3856664 0.4307708 0.4379814 0.4618117 0.4646792 0.4742516 0.5609883 0.5727375 0.6224522 0.6270668 0.7974340 0.8385171 0.8638729 0.9170490 0.9238474 0.9420964 1.0553152 1.0994492 1.1363401 1.1472843 1.1708539 1.1942347 1.2043323 1.2197042 1.2418861 1.2745680 1.2829067 1.3084149 1.3327661 1.3664300 1.3772270 1.4443335 1.4603522 1.6641004 1.6825007 1.7316406 1.7679142 1.8067754 1.8446371 1.9117684 1.9345883 1.9470976 1.9587556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.26000 0.66000 4945 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853326 -3.3831387 -3.3819054 -3.3797339 -3.3764156 -3.3759455 -2.0033071 -2.0033049 -2.0031978 -2.0031614 -2.0030820 -2.0030111 -2.0023274 -2.0023103 -2.0021660 -2.0021149 -1.4554121 -0.4037148 -0.3860694 -0.3777799 -0.2374137 -0.1975963 0.2170485 0.2525969 0.3004300 0.3336758 0.3356548 0.3633239 0.3849278 0.4326481 0.4363170 0.4617125 0.4652449 0.4741715 0.5601032 0.5740338 0.6200961 0.6270495 0.8025152 0.8333523 0.8655972 0.9164582 0.9227690 0.9355048 1.0673398 1.1068567 1.1317021 1.1379984 1.1857412 1.1940234 1.2012093 1.2249423 1.2328116 1.2744159 1.2822501 1.3127209 1.3405479 1.3521689 1.3701352 1.4490639 1.4615789 1.6768504 1.6831123 1.7165871 1.7674393 1.8079274 1.8371998 1.9249035 1.9324272 1.9558354 1.9687313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.66000 4946 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828759 -3.3827844 -3.3822490 -3.3821553 -3.3762496 -3.3761137 -2.0033286 -2.0032811 -2.0031939 -2.0031496 -2.0030502 -2.0030420 -2.0022905 -2.0022805 -2.0021753 -2.0020899 -1.4559518 -0.4351892 -0.3756623 -0.3506712 -0.2363410 -0.2029657 0.2139682 0.2508546 0.3273486 0.3329384 0.3351406 0.3353364 0.4151147 0.4341979 0.4378103 0.4437201 0.4530466 0.4670847 0.5961508 0.6192126 0.6193047 0.6818686 0.7244308 0.8104381 0.8638677 0.9136182 0.9293774 0.9842296 0.9926045 1.0943874 1.0944903 1.1395965 1.1629409 1.1878030 1.1892405 1.2184876 1.2230341 1.2660012 1.2993825 1.3013618 1.3226142 1.3355728 1.4212083 1.5253374 1.5326234 1.5793942 1.6124147 1.6497964 1.6918812 1.7739683 1.8050154 1.9244342 1.9445146 1.9816085 1.9957816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.66000 4947 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831775 -3.3827912 -3.3822405 -3.3818551 -3.3762831 -3.3760811 -2.0033322 -2.0032781 -2.0032046 -2.0031648 -2.0030617 -2.0030433 -2.0022903 -2.0022796 -2.0021820 -2.0021003 -1.4560305 -0.4338557 -0.3766867 -0.3510660 -0.2376376 -0.2016987 0.2159719 0.2496522 0.3255957 0.3325845 0.3344651 0.3374884 0.4104845 0.4349870 0.4412808 0.4461058 0.4530401 0.4691258 0.5998497 0.6130045 0.6207061 0.6819783 0.7228763 0.8120795 0.8648765 0.9042517 0.9299417 0.9781142 0.9947639 1.0880438 1.1089061 1.1477336 1.1710074 1.1859988 1.1913054 1.2181990 1.2218572 1.2619785 1.2954644 1.3015158 1.3202447 1.3484114 1.4156051 1.4955771 1.5266403 1.5666551 1.6020513 1.6795281 1.6898709 1.7963324 1.8065329 1.9197331 1.9496501 1.9843193 1.9880436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1117.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.58000 0.66000 4948 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835057 -3.3827609 -3.3822700 -3.3815275 -3.3763154 -3.3760491 -2.0033275 -2.0032696 -2.0032097 -2.0031512 -2.0030656 -2.0030342 -2.0022925 -2.0022739 -2.0021838 -2.0021013 -1.4561102 -0.4318829 -0.3779143 -0.3520255 -0.2387314 -0.2006497 0.2190460 0.2482272 0.3235872 0.3309619 0.3344587 0.3400079 0.4057999 0.4336392 0.4466617 0.4490308 0.4535736 0.4712907 0.5976046 0.6103669 0.6223296 0.6782305 0.7222947 0.8190722 0.8669869 0.8929544 0.9328311 0.9687677 1.0026950 1.0812445 1.1251342 1.1541685 1.1725695 1.1829471 1.1997296 1.2182604 1.2215660 1.2499865 1.2905626 1.3001639 1.3236891 1.3697124 1.4069835 1.4688370 1.5189062 1.5528125 1.5991870 1.6862502 1.7134007 1.7901361 1.8348781 1.9160510 1.9455704 1.9776232 1.9833477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.66000 4949 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838203 -3.3827309 -3.3822991 -3.3812140 -3.3763463 -3.3760190 -2.0033255 -2.0032697 -2.0032047 -2.0031417 -2.0030683 -2.0030280 -2.0022850 -2.0022627 -2.0021797 -2.0021001 -1.4561894 -0.4293016 -0.3792871 -0.3535527 -0.2396509 -0.1998064 0.2231054 0.2468268 0.3215972 0.3283493 0.3345989 0.3427657 0.4012627 0.4324554 0.4500725 0.4521835 0.4561294 0.4735094 0.5909792 0.6090172 0.6243027 0.6726713 0.7227134 0.8286602 0.8694452 0.8860444 0.9301767 0.9653497 1.0128444 1.0749924 1.1394769 1.1574999 1.1718032 1.1766375 1.2097353 1.2178220 1.2230769 1.2368187 1.2859304 1.2990425 1.3316286 1.3821578 1.4048011 1.4461652 1.5063134 1.5456015 1.6016234 1.6865512 1.7418063 1.7854591 1.8579584 1.9156425 1.9364939 1.9655836 1.9797452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.66000 4950 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841143 -3.3827021 -3.3823268 -3.3809223 -3.3763750 -3.3759907 -2.0033283 -2.0032659 -2.0032031 -2.0031417 -2.0030700 -2.0030228 -2.0023070 -2.0022723 -2.0021860 -2.0021044 -1.4562662 -0.4261555 -0.3807370 -0.3556433 -0.2404370 -0.1991332 0.2279296 0.2457501 0.3197527 0.3250423 0.3345492 0.3456521 0.3969732 0.4315772 0.4509803 0.4554329 0.4607941 0.4757297 0.5838956 0.6052080 0.6262604 0.6669169 0.7241954 0.8372791 0.8710916 0.8864943 0.9224714 0.9694280 1.0239565 1.0697499 1.1467834 1.1583585 1.1650615 1.1769995 1.2070936 1.2198460 1.2260140 1.2339292 1.2818265 1.2981138 1.3366506 1.3757865 1.4227826 1.4279493 1.4909178 1.5449796 1.6096971 1.6871969 1.7566720 1.7918741 1.8710125 1.9102990 1.9367170 1.9533499 1.9726647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.66000 4951 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843836 -3.3826761 -3.3823520 -3.3806551 -3.3764012 -3.3759649 -2.0033287 -2.0032614 -2.0032029 -2.0031466 -2.0030798 -2.0030248 -2.0023056 -2.0022706 -2.0021868 -2.0021068 -1.4563388 -0.4225009 -0.3821919 -0.3582822 -0.2411269 -0.1985886 0.2329824 0.2455191 0.3178882 0.3214499 0.3341799 0.3485407 0.3930164 0.4310734 0.4510916 0.4586560 0.4654742 0.4779033 0.5776267 0.5990235 0.6273658 0.6616438 0.7267798 0.8420302 0.8741660 0.8888270 0.9200999 0.9762919 1.0346306 1.0656670 1.1425956 1.1499422 1.1649915 1.1835232 1.1995808 1.2148100 1.2341006 1.2393240 1.2778160 1.2965180 1.3272173 1.3823516 1.4103620 1.4440153 1.4763147 1.5481403 1.6234385 1.6875710 1.7541788 1.8093173 1.8779731 1.8958627 1.9362246 1.9461246 1.9609337 1.9934623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.66000 4952 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846232 -3.3826527 -3.3823745 -3.3804182 -3.3764245 -3.3759423 -2.0033402 -2.0032524 -2.0032061 -2.0031641 -2.0030947 -2.0030239 -2.0023142 -2.0022824 -2.0022092 -2.0021057 -1.4564052 -0.4184122 -0.3835797 -0.3614356 -0.2417453 -0.1981365 0.2369157 0.2473637 0.3148322 0.3189479 0.3334486 0.3513016 0.3894527 0.4310115 0.4508391 0.4617017 0.4693600 0.4799845 0.5727864 0.5916673 0.6266522 0.6572210 0.7305387 0.8416440 0.8795324 0.8876332 0.9306036 0.9832525 1.0425296 1.0624957 1.1322507 1.1409595 1.1666165 1.1903336 1.1932001 1.2104488 1.2403528 1.2442309 1.2737533 1.2928562 1.3129617 1.3894967 1.4043822 1.4598724 1.4671521 1.5544070 1.6422617 1.6870605 1.7475964 1.8197829 1.8727896 1.8923790 1.9171943 1.9288954 1.9665180 1.9942262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1085.536 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.68000 0.66000 4953 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848279 -3.3826327 -3.3823939 -3.3802148 -3.3764445 -3.3759221 -2.0033327 -2.0032487 -2.0032018 -2.0031581 -2.0030985 -2.0030231 -2.0023108 -2.0022772 -2.0022098 -2.0021092 -1.4564637 -0.4139852 -0.3848322 -0.3650454 -0.2422992 -0.1977537 0.2385818 0.2522402 0.3101658 0.3181197 0.3323419 0.3538136 0.3863548 0.4314559 0.4501992 0.4644465 0.4721331 0.4819296 0.5697885 0.5843733 0.6232469 0.6542399 0.7355816 0.8350847 0.8857590 0.8903447 0.9486983 0.9893837 1.0431099 1.0604671 1.1241625 1.1349804 1.1632270 1.1883273 1.1964696 1.2078645 1.2419000 1.2477041 1.2701925 1.2872799 1.3051733 1.3760934 1.4164274 1.4629292 1.4772274 1.5635620 1.6636164 1.6859173 1.7412689 1.8201173 1.8531819 1.8746660 1.9152395 1.9277263 1.9648508 1.9996834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.66000 4954 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3826162 -3.3824098 -3.3800483 -3.3764614 -3.3759062 -2.0033352 -2.0032618 -2.0032002 -2.0031690 -2.0031124 -2.0030104 -2.0023015 -2.0022930 -2.0022149 -2.0021218 -1.4565126 -0.4093552 -0.3858851 -0.3690126 -0.2427802 -0.1974325 0.2390655 0.2587990 0.3048069 0.3181621 0.3308802 0.3559563 0.3837877 0.4324518 0.4490753 0.4667865 0.4737423 0.4836471 0.5687185 0.5781841 0.6171908 0.6528346 0.7420213 0.8237662 0.8921599 0.8994501 0.9693535 0.9949836 1.0325807 1.0611920 1.1192106 1.1327663 1.1548479 1.1872431 1.1967383 1.2080666 1.2353222 1.2511018 1.2690848 1.2847261 1.3021190 1.3618893 1.4173841 1.4756907 1.4905093 1.5753561 1.6728095 1.6964971 1.7356971 1.8125550 1.8336143 1.8438828 1.9169907 1.9426470 1.9624676 1.9974021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 662.314 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.72000 0.66000 4955 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851260 -3.3826039 -3.3824223 -3.3799215 -3.3764743 -3.3758939 -2.0033428 -2.0032619 -2.0032012 -2.0031748 -2.0031211 -2.0030254 -2.0023073 -2.0022976 -2.0022186 -2.0021256 -1.4565506 -0.4047376 -0.3866724 -0.3731615 -0.2431693 -0.1971768 0.2392582 0.2658677 0.2990536 0.3188323 0.3291353 0.3576282 0.3818211 0.4339985 0.4474080 0.4686298 0.4744335 0.4850264 0.5685415 0.5746436 0.6095911 0.6524321 0.7499058 0.8105241 0.8977408 0.9133397 0.9864660 1.0038687 1.0158384 1.0632680 1.1119520 1.1273468 1.1527564 1.1881157 1.1948141 1.2059628 1.2288010 1.2526595 1.2699674 1.2852000 1.3013032 1.3492746 1.4123339 1.4877081 1.5088352 1.5896605 1.6671403 1.7188369 1.7301058 1.7968194 1.8132422 1.8278255 1.9155190 1.9497424 1.9690918 1.9899099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.74000 0.66000 4956 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852133 -3.3825955 -3.3824309 -3.3798358 -3.3764827 -3.3758856 -2.0033435 -2.0032624 -2.0032031 -2.0031783 -2.0031292 -2.0030290 -2.0023138 -2.0023029 -2.0022222 -2.0021278 -1.4565766 -0.4005539 -0.3871146 -0.3771288 -0.2434447 -0.1969970 0.2393786 0.2729615 0.2929937 0.3199619 0.3272733 0.3587644 0.3805020 0.4359772 0.4453016 0.4699006 0.4746102 0.4859766 0.5669495 0.5758893 0.6018745 0.6524258 0.7591224 0.7971515 0.9018378 0.9302302 0.9925616 0.9940902 1.0262392 1.0653444 1.0979976 1.1168660 1.1622669 1.1895110 1.1931567 1.1981009 1.2268418 1.2528710 1.2719525 1.2849652 1.3029259 1.3391482 1.4073695 1.4936560 1.5280993 1.6066367 1.6584210 1.7186387 1.7409041 1.7801142 1.7992118 1.8213697 1.9144452 1.9487442 1.9646264 1.9989394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.76000 0.66000 4957 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852573 -3.3825911 -3.3824353 -3.3797928 -3.3764877 -3.3758812 -2.0033385 -2.0032707 -2.0031963 -2.0031831 -2.0031304 -2.0030286 -2.0023163 -2.0023031 -2.0022170 -2.0021276 -1.4565897 -0.3977494 -0.3871676 -0.3799971 -0.2435876 -0.1969035 0.2394467 0.2798184 0.2866966 0.3211209 0.3257422 0.3593342 0.3798424 0.4378922 0.4432982 0.4705532 0.4745941 0.4864552 0.5655480 0.5789820 0.5960294 0.6524845 0.7687512 0.7853083 0.9040137 0.9477392 0.9748527 0.9943793 1.0506089 1.0665482 1.0761851 1.1122036 1.1746776 1.1868632 1.1905211 1.1922591 1.2266346 1.2526120 1.2737680 1.2839273 1.3055579 1.3327877 1.4045642 1.4962263 1.5397180 1.6243253 1.6476212 1.7088988 1.7515721 1.7726329 1.7937898 1.8176185 1.9139453 1.9483920 1.9548896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.22000 0.68000 4958 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852315 -3.3829550 -3.3820846 -3.3798288 -3.3764253 -3.3759375 -2.0033191 -2.0033010 -2.0031998 -2.0031646 -2.0030897 -2.0030172 -2.0023248 -2.0023041 -2.0021644 -2.0021133 -1.4557083 -0.4074725 -0.3801656 -0.3784227 -0.2390495 -0.1983912 0.2193796 0.2571739 0.2987589 0.3293648 0.3357231 0.3639092 0.3848147 0.4323733 0.4417315 0.4635039 0.4653065 0.4742525 0.5636743 0.5743773 0.6256717 0.6348098 0.7929104 0.8384762 0.8642014 0.9173600 0.9240793 0.9455805 1.0397792 1.0888274 1.1275336 1.1478525 1.1613341 1.1867547 1.2064488 1.2191671 1.2443180 1.2738875 1.2834986 1.3012307 1.3309457 1.3749307 1.3810922 1.4361787 1.4582720 1.6547457 1.6878244 1.7346243 1.7739958 1.8066644 1.8487621 1.8954652 1.9255737 1.9411248 1.9616874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.24000 0.68000 4959 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852969 -3.3829614 -3.3820780 -3.3797648 -3.3764316 -3.3759310 -2.0033027 -2.0033016 -2.0031975 -2.0031626 -2.0030888 -2.0030139 -2.0023240 -2.0023083 -2.0021663 -2.0021167 -1.4557073 -0.4039417 -0.3834615 -0.3788885 -0.2397726 -0.1974465 0.2190306 0.2575608 0.2975163 0.3313019 0.3346729 0.3647411 0.3836846 0.4343442 0.4401518 0.4635224 0.4661966 0.4741396 0.5620337 0.5763162 0.6236900 0.6337547 0.7997979 0.8304952 0.8663219 0.9189770 0.9223568 0.9344822 1.0546404 1.0980772 1.1242824 1.1360978 1.1771354 1.1884452 1.2045166 1.2225742 1.2362504 1.2725476 1.2828120 1.3050742 1.3366042 1.3606124 1.3730713 1.4433234 1.4592315 1.6689118 1.6836668 1.7250589 1.7693572 1.8066595 1.8412837 1.9081587 1.9371239 1.9459855 1.9614379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.74000 0.26000 0.68000 4960 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853190 -3.3829635 -3.3820759 -3.3797428 -3.3764338 -3.3759289 -2.0033016 -2.0032925 -2.0031975 -2.0031612 -2.0030887 -2.0030139 -2.0023189 -2.0023001 -2.0021623 -2.0021170 -1.4557069 -0.4024182 -0.3849529 -0.3789991 -0.2400179 -0.1971241 0.2189072 0.2576822 0.2971033 0.3328595 0.3334329 0.3650121 0.3833080 0.4354131 0.4392448 0.4635367 0.4665001 0.4740323 0.5614626 0.5771718 0.6227392 0.6335251 0.8032243 0.8266581 0.8673497 0.9202168 0.9216410 0.9298817 1.0605821 1.1038919 1.1251011 1.1260350 1.1849937 1.1915872 1.2004818 1.2278052 1.2278210 1.2729258 1.2826359 1.3066489 1.3419661 1.3521405 1.3699152 1.4465046 1.4592235 1.6785418 1.6812126 1.7154854 1.7708785 1.8059761 1.8385196 1.9135890 1.9346570 1.9561237 1.9641887 1.9950636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.68000 4961 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826282 -3.3824058 -3.3823116 -3.3762158 -3.3761478 -2.0033259 -2.0032907 -2.0031946 -2.0031527 -2.0030430 -2.0030363 -2.0022937 -2.0022817 -2.0021746 -2.0020855 -1.4558935 -0.4359541 -0.3749572 -0.3505853 -0.2350538 -0.2042895 0.2127659 0.2520663 0.3285776 0.3321974 0.3338991 0.3361221 0.4195745 0.4296696 0.4383264 0.4419986 0.4530913 0.4657139 0.5892955 0.6205531 0.6258495 0.6793587 0.7253711 0.8117972 0.8648451 0.9165528 0.9319501 0.9845325 0.9978023 1.0911256 1.0948238 1.1280064 1.1534292 1.1859156 1.1897632 1.2210607 1.2236556 1.2626349 1.3003186 1.3004180 1.3193128 1.3423025 1.4249376 1.5397654 1.5566050 1.5821235 1.6202504 1.6311894 1.6940638 1.7456502 1.8094985 1.9255447 1.9303734 1.9773454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.54000 0.68000 4962 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830250 -3.3826348 -3.3823980 -3.3820084 -3.3762495 -3.3761142 -2.0033328 -2.0032819 -2.0032049 -2.0031644 -2.0030574 -2.0030459 -2.0022912 -2.0022814 -2.0021802 -2.0021007 -1.4559341 -0.4350711 -0.3756665 -0.3509221 -0.2363778 -0.2027217 0.2138914 0.2505418 0.3274352 0.3327324 0.3348157 0.3361337 0.4148523 0.4323854 0.4395187 0.4440197 0.4526545 0.4674719 0.5933165 0.6170792 0.6242021 0.6800569 0.7229752 0.8128027 0.8643179 0.9075904 0.9329428 0.9854283 0.9949337 1.0876834 1.1042540 1.1375054 1.1623943 1.1881025 1.1887763 1.2208552 1.2230101 1.2627627 1.2969241 1.3039466 1.3159498 1.3459651 1.4197831 1.5256407 1.5329609 1.5785369 1.6109805 1.6490645 1.6915528 1.7756001 1.8020530 1.9201427 1.9404642 1.9836951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.68000 4963 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833595 -3.3826042 -3.3824281 -3.3816748 -3.3762824 -3.3760815 -2.0033375 -2.0032778 -2.0032110 -2.0031518 -2.0030599 -2.0030375 -2.0022946 -2.0022785 -2.0021803 -2.0021014 -1.4559775 -0.4335345 -0.3766110 -0.3518185 -0.2374850 -0.2013787 0.2161223 0.2487593 0.3254491 0.3322998 0.3354560 0.3376439 0.4099964 0.4318263 0.4440528 0.4467056 0.4525455 0.4694169 0.5936733 0.6136051 0.6242209 0.6765790 0.7216244 0.8195021 0.8648738 0.8956755 0.9380305 0.9778924 1.0004531 1.0803919 1.1189147 1.1469068 1.1681869 1.1861687 1.1943208 1.2199148 1.2234119 1.2542595 1.2926986 1.3025270 1.3165902 1.3647499 1.4116297 1.4961705 1.5255344 1.5689744 1.6001756 1.6774168 1.6933471 1.7946419 1.8054134 1.9150878 1.9442803 1.9844393 1.9888316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.68000 4964 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836825 -3.3825731 -3.3824585 -3.3813533 -3.3763140 -3.3760502 -2.0033302 -2.0032731 -2.0032068 -2.0031457 -2.0030602 -2.0030301 -2.0022936 -2.0022716 -2.0021811 -2.0020991 -1.4560227 -0.4313685 -0.3777441 -0.3532743 -0.2383808 -0.2002807 0.2194447 0.2469442 0.3233236 0.3305329 0.3359266 0.3400756 0.4052718 0.4306522 0.4480885 0.4497278 0.4538477 0.4714840 0.5893664 0.6120718 0.6242597 0.6709790 0.7212466 0.8296468 0.8661241 0.8872262 0.9400527 0.9711437 1.0098621 1.0733864 1.1331872 1.1544788 1.1696107 1.1811265 1.2055303 1.2183867 1.2248279 1.2401906 1.2873630 1.3003085 1.3252659 1.3851659 1.4027045 1.4693509 1.5162755 1.5587083 1.5976777 1.6875520 1.7148843 1.7883771 1.8316320 1.9131871 1.9410934 1.9753666 1.9801808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1007.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.60000 0.68000 4965 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839879 -3.3825438 -3.3824872 -3.3810494 -3.3763436 -3.3760206 -2.0033310 -2.0032674 -2.0032052 -2.0031414 -2.0030595 -2.0030251 -2.0023013 -2.0022656 -2.0021811 -2.0020996 -1.4560684 -0.4286088 -0.3790057 -0.3552845 -0.2390995 -0.1994097 0.2237454 0.2453382 0.3213189 0.3277507 0.3362025 0.3428125 0.4008040 0.4296013 0.4493955 0.4528161 0.4579452 0.4736201 0.5829122 0.6090041 0.6247894 0.6651433 0.7219403 0.8391973 0.8684863 0.8852276 0.9345086 0.9723782 1.0205234 1.0675480 1.1446076 1.1569267 1.1710498 1.1756239 1.2101191 1.2201717 1.2237625 1.2318494 1.2825884 1.2992412 1.3347185 1.3827212 1.4160068 1.4461926 1.5040722 1.5524176 1.6022329 1.6893257 1.7410093 1.7858739 1.8506827 1.9152467 1.9317739 1.9633473 1.9737886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.68000 4966 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842708 -3.3825168 -3.3825142 -3.3807701 -3.3763715 -3.3759939 -2.0033318 -2.0032670 -2.0032036 -2.0031583 -2.0030702 -2.0030199 -2.0023086 -2.0022735 -2.0021988 -2.0021056 -1.4561133 -0.4253038 -0.3803280 -0.3578352 -0.2396849 -0.1987277 0.2287433 0.2442539 0.3194425 0.3243166 0.3361151 0.3456388 0.3966576 0.4288420 0.4494139 0.4559643 0.4627939 0.4757655 0.5764154 0.6029214 0.6254654 0.6598988 0.7238515 0.8438978 0.8742994 0.8889072 0.9269351 0.9785099 1.0312314 1.0632944 1.1478020 1.1564301 1.1634379 1.1818781 1.2017726 1.2149156 1.2313040 1.2355973 1.2781242 1.2981719 1.3350450 1.3800428 1.4240567 1.4402408 1.4904537 1.5507515 1.6128701 1.6900758 1.7530834 1.7952620 1.8613643 1.9080865 1.9304352 1.9513959 1.9650584 1.9975363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.68000 4967 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845251 -3.3825382 -3.3824920 -3.3805172 -3.3763962 -3.3759692 -2.0033210 -2.0032589 -2.0032009 -2.0031653 -2.0030686 -2.0030153 -2.0023042 -2.0022680 -2.0021963 -2.0021055 -1.4561560 -0.4215158 -0.3816399 -0.3608980 -0.2401768 -0.1981908 0.2336811 0.2443812 0.3171676 0.3210110 0.3356139 0.3484069 0.3929030 0.4284628 0.4490527 0.4590222 0.4671255 0.4778793 0.5709373 0.5950301 0.6249347 0.6554380 0.7271271 0.8441479 0.8819889 0.8927811 0.9274645 0.9852590 1.0404241 1.0606911 1.1402363 1.1498880 1.1654876 1.1892145 1.1928963 1.2100205 1.2386939 1.2408826 1.2745169 1.2965085 1.3221981 1.3899562 1.4102972 1.4595663 1.4783450 1.5532767 1.6292095 1.6898801 1.7517603 1.8110640 1.8691235 1.8918479 1.9279060 1.9306660 1.9619902 1.9914914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.66000 0.68000 4968 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847484 -3.3825599 -3.3824706 -3.3802970 -3.3764176 -3.3759479 -2.0033430 -2.0032610 -2.0032069 -2.0031594 -2.0030911 -2.0030205 -2.0023147 -2.0022865 -2.0022088 -2.0021052 -1.4561951 -0.4173269 -0.3828731 -0.3644258 -0.2406024 -0.1977621 0.2368014 0.2473115 0.3132457 0.3192621 0.3346826 0.3509880 0.3895828 0.4285239 0.4483761 0.4618472 0.4704872 0.4798970 0.5671243 0.5867740 0.6220094 0.6521127 0.7318740 0.8406231 0.8890374 0.8947447 0.9403961 0.9910438 1.0454177 1.0587536 1.1309086 1.1436729 1.1667169 1.1851588 1.1954549 1.2062888 1.2410715 1.2461567 1.2720872 1.2923384 1.3098318 1.3832432 1.4175196 1.4710308 1.4765096 1.5596318 1.6496221 1.6879591 1.7474139 1.8183133 1.8625918 1.8863025 1.9015659 1.9279544 1.9609133 1.9974546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.68000 4969 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825785 -3.3824523 -3.3801117 -3.3764359 -3.3759299 -2.0033369 -2.0032587 -2.0032047 -2.0031660 -2.0030953 -2.0030073 -2.0023198 -2.0022839 -2.0022166 -2.0021034 -1.4562292 -0.4128443 -0.3839639 -0.3683401 -0.2409720 -0.1974163 0.2377475 0.2531660 0.3080903 0.3188078 0.3333486 0.3532683 0.3867669 0.4290889 0.4473093 0.4643350 0.4727017 0.4817514 0.5654081 0.5791885 0.6163799 0.6501870 0.7381376 0.8324669 0.8956823 0.9004713 0.9595946 0.9957892 1.0411550 1.0585598 1.1273287 1.1388166 1.1606918 1.1831529 1.1950721 1.2070728 1.2367069 1.2514165 1.2721426 1.2867018 1.3043082 1.3680270 1.4249534 1.4779581 1.4892440 1.5695794 1.6691218 1.6877449 1.7432120 1.8168102 1.8425146 1.8570936 1.9089683 1.9346363 1.9563558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.70000 0.68000 4970 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825928 -3.3824380 -3.3799652 -3.3764512 -3.3759157 -2.0033453 -2.0032731 -2.0032034 -2.0031741 -2.0031093 -2.0030144 -2.0023076 -2.0023043 -2.0022166 -2.0021237 -1.4562571 -0.4082274 -0.3848537 -0.3725100 -0.2412820 -0.1971428 0.2379741 0.2601957 0.3023478 0.3191010 0.3316792 0.3551412 0.3845204 0.4301746 0.4457856 0.4663855 0.4738659 0.4833278 0.5658841 0.5729718 0.6088456 0.6493106 0.7458641 0.8209613 0.9024603 0.9107672 0.9790985 1.0016541 1.0269472 1.0611212 1.1247103 1.1357446 1.1522711 1.1832298 1.1925681 1.2073642 1.2307830 1.2545363 1.2735357 1.2849359 1.3023354 1.3532518 1.4219920 1.4937167 1.5028082 1.5829372 1.6706785 1.7044553 1.7388501 1.8075534 1.8239231 1.8287155 1.9110052 1.9497362 1.9546091 1.9988260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.68000 4971 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851940 -3.3826028 -3.3824276 -3.3798579 -3.3764614 -3.3759053 -2.0033379 -2.0032714 -2.0031982 -2.0031754 -2.0031103 -2.0030037 -2.0023075 -2.0022967 -2.0022180 -2.0021209 -1.4562778 -0.4037536 -0.3854836 -0.3766906 -0.2415197 -0.1969407 0.2380662 0.2674966 0.2962403 0.3199304 0.3298302 0.3565284 0.3828950 0.4317156 0.4438612 0.4679219 0.4743191 0.4845267 0.5669729 0.5698794 0.6006289 0.6489664 0.7548225 0.8082592 0.9076080 0.9254180 0.9900126 1.0065736 1.0183505 1.0641410 1.1133651 1.1283878 1.1566911 1.1826517 1.1921749 1.2017561 1.2290618 1.2554635 1.2753895 1.2860856 1.3028878 1.3402910 1.4165003 1.5013024 1.5233563 1.5996147 1.6636057 1.7247686 1.7336505 1.7901463 1.8052039 1.8183420 1.9106644 1.9466083 1.9632924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 851.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.68000 4972 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852601 -3.3826098 -3.3824215 -3.3797941 -3.3764688 -3.3758991 -2.0033490 -2.0032776 -2.0032003 -2.0031825 -2.0031225 -2.0030126 -2.0023232 -2.0023059 -2.0022183 -2.0021282 -1.4562905 -0.4000335 -0.3857819 -0.3803235 -0.2416702 -0.1968159 0.2381246 0.2745607 0.2899858 0.3209983 0.3281236 0.3573730 0.3819083 0.4334106 0.4418732 0.4688653 0.4744024 0.4852629 0.5648371 0.5731886 0.5930891 0.6488402 0.7642118 0.7962890 0.9108219 0.9424109 0.9866912 0.9938327 1.0408113 1.0663437 1.0920955 1.1237002 1.1677512 1.1814656 1.1916807 1.1928549 1.2293963 1.2549995 1.2780310 1.2854710 1.3063883 1.3297499 1.4122624 1.5047965 1.5394408 1.6188386 1.6538365 1.7184435 1.7456297 1.7778559 1.7940484 1.8127556 1.9104503 1.9449330 1.9561929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.76000 0.68000 4973 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852817 -3.3826123 -3.3824195 -3.3797736 -3.3764712 -3.3758968 -2.0033556 -2.0032799 -2.0032035 -2.0031872 -2.0031253 -2.0030277 -2.0023341 -2.0023198 -2.0022219 -2.0021286 -1.4562948 -0.3984192 -0.3857861 -0.3820057 -0.2417219 -0.1967736 0.2381470 0.2792704 0.2855624 0.3215821 0.3273208 0.3576553 0.3815768 0.4343223 0.4408521 0.4691797 0.4743963 0.4855152 0.5639330 0.5757936 0.5892396 0.6488085 0.7698425 0.7897497 0.9119238 0.9548925 0.9736516 0.9940827 1.0639078 1.0640938 1.0724322 1.1222393 1.1779475 1.1813318 1.1815902 1.1933192 1.2294195 1.2546094 1.2800236 1.2839873 1.3095698 1.3245531 1.4107357 1.5058775 1.5452912 1.6339559 1.6434381 1.7120128 1.7515597 1.7746805 1.7906185 1.8102267 1.9104799 1.9459427 1.9501202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.22000 0.70000 4974 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852504 -3.3827822 -3.3822526 -3.3798065 -3.3764467 -3.3759175 -2.0032981 -2.0032952 -2.0031939 -2.0031637 -2.0030957 -2.0030211 -2.0023187 -2.0023073 -2.0021688 -2.0021167 -1.4559996 -0.4045678 -0.3807613 -0.3795689 -0.2421190 -0.1973916 0.2211706 0.2625473 0.2948618 0.3288212 0.3334742 0.3660922 0.3826056 0.4359812 0.4438787 0.4652024 0.4670701 0.4743063 0.5637922 0.5784101 0.6258786 0.6416524 0.7962433 0.8303510 0.8671833 0.9130182 0.9281778 0.9386261 1.0404793 1.0877961 1.1145749 1.1372301 1.1674969 1.1803246 1.2062589 1.2210064 1.2402508 1.2696026 1.2836651 1.2980295 1.3326301 1.3636870 1.3843240 1.4357392 1.4601682 1.6591218 1.6877226 1.7331739 1.7710264 1.8072584 1.8446910 1.8907859 1.9222916 1.9397738 1.9659844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.24000 0.70000 4975 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852943 -3.3827868 -3.3822482 -3.3797630 -3.3764509 -3.3759133 -2.0032979 -2.0032874 -2.0031972 -2.0031626 -2.0030957 -2.0030165 -2.0023157 -2.0022979 -2.0021625 -2.0021188 -1.4560036 -0.4018365 -0.3830323 -0.3801664 -0.2426439 -0.1967420 0.2209329 0.2628923 0.2939483 0.3302969 0.3326313 0.3666861 0.3818414 0.4375379 0.4427041 0.4653847 0.4676969 0.4740353 0.5624409 0.5803140 0.6241829 0.6411264 0.8030065 0.8222558 0.8688665 0.9167776 0.9232298 0.9324106 1.0506063 1.0969258 1.1134729 1.1243615 1.1775836 1.1872284 1.2017072 1.2244553 1.2307889 1.2703495 1.2833859 1.2996920 1.3375782 1.3540535 1.3783501 1.4425507 1.4592066 1.6696882 1.6847954 1.7213459 1.7729253 1.8042594 1.8419204 1.8979263 1.9281887 1.9489128 1.9627756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.70000 4976 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825629 -3.3824712 -3.3824688 -3.3761821 -3.3761812 -2.0033191 -2.0032890 -2.0032031 -2.0031615 -2.0030330 -2.0030298 -2.0022978 -2.0022876 -2.0021748 -2.0020894 -1.4558742 -0.4362694 -0.3745606 -0.3505568 -0.2336500 -0.2060361 0.2124629 0.2537535 0.3281471 0.3306275 0.3343343 0.3365678 0.4236916 0.4255316 0.4392656 0.4407581 0.4534826 0.4646517 0.5827350 0.6219217 0.6322352 0.6758782 0.7275367 0.8138169 0.8677136 0.9186281 0.9347743 0.9837527 1.0011953 1.0884996 1.0940896 1.1171222 1.1457095 1.1814804 1.1904803 1.2209909 1.2238799 1.2585829 1.2984746 1.3011921 1.3158134 1.3555612 1.4295941 1.5493805 1.5673390 1.5907664 1.6076240 1.6483435 1.6958509 1.7207888 1.8146040 1.9144150 1.9259462 1.9714665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 1254.955 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.52000 0.70000 4977 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828703 -3.3825561 -3.3824783 -3.3821632 -3.3762149 -3.3761484 -2.0033326 -2.0032931 -2.0032156 -2.0031599 -2.0030463 -2.0030393 -2.0022945 -2.0022903 -2.0021797 -2.0020949 -1.4558758 -0.4358440 -0.3749399 -0.3508351 -0.2349978 -0.2041811 0.2126943 0.2518876 0.3287414 0.3319334 0.3333948 0.3369809 0.4192242 0.4286794 0.4392354 0.4424005 0.4526700 0.4660693 0.5867693 0.6194733 0.6295141 0.6772137 0.7242689 0.8141222 0.8657486 0.9105306 0.9356972 0.9870285 0.9986558 1.0888051 1.0997024 1.1255299 1.1533217 1.1840166 1.1904218 1.2227950 1.2238287 1.2596467 1.2973737 1.3033702 1.3152566 1.3506759 1.4241387 1.5407413 1.5572101 1.5818859 1.6191963 1.6302222 1.6936266 1.7469402 1.8067596 1.9178262 1.9296850 1.9800389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.70000 4978 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832092 -3.3825870 -3.3824475 -3.3818253 -3.3762482 -3.3761145 -2.0033331 -2.0032899 -2.0032096 -2.0031548 -2.0030569 -2.0030379 -2.0022924 -2.0022881 -2.0021696 -2.0020920 -1.4558812 -0.4347558 -0.3755747 -0.3516686 -0.2361518 -0.2025149 0.2140190 0.2497299 0.3272843 0.3325840 0.3344670 0.3374776 0.4141920 0.4294419 0.4422090 0.4448037 0.4520224 0.4677369 0.5883850 0.6163984 0.6280117 0.6741845 0.7221618 0.8201352 0.8648435 0.8984394 0.9419346 0.9850556 0.9996432 1.0817444 1.1122507 1.1361193 1.1608282 1.1886583 1.1894713 1.2218058 1.2253581 1.2550267 1.2948445 1.3062315 1.3108548 1.3627060 1.4160959 1.5260020 1.5338435 1.5796064 1.6099759 1.6481020 1.6937816 1.7758286 1.7992200 1.9126392 1.9368524 1.9859347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.70000 4979 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835403 -3.3826182 -3.3824159 -3.3814960 -3.3762811 -3.3760826 -2.0033391 -2.0032885 -2.0032129 -2.0031468 -2.0030537 -2.0030343 -2.0022960 -2.0022839 -2.0021784 -2.0020995 -1.4558902 -0.4330223 -0.3764328 -0.3530536 -0.2370768 -0.2011070 0.2164834 0.2474939 0.3250961 0.3319905 0.3363364 0.3383331 0.4092746 0.4286533 0.4462161 0.4476612 0.4522331 0.4695823 0.5861709 0.6147513 0.6263083 0.6686661 0.7210483 0.8304063 0.8644044 0.8890890 0.9475459 0.9773561 1.0077928 1.0738971 1.1255682 1.1463893 1.1641814 1.1857260 1.1996959 1.2199122 1.2271842 1.2433071 1.2899195 1.3014026 1.3194678 1.3830435 1.4053988 1.4971603 1.5253280 1.5736563 1.5982746 1.6759966 1.6979002 1.7921254 1.8033838 1.9092604 1.9398079 1.9838814 1.9870307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.58000 0.70000 4980 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838556 -3.3826484 -3.3823858 -3.3811827 -3.3763119 -3.3760520 -2.0033304 -2.0032868 -2.0032102 -2.0031434 -2.0030579 -2.0030271 -2.0022902 -2.0022738 -2.0021778 -2.0020985 -1.4559020 -0.4306723 -0.3774645 -0.3549833 -0.2377868 -0.1999692 0.2200514 0.2453981 0.3229438 0.3300586 0.3375320 0.3402408 0.4046252 0.4275884 0.4480727 0.4505497 0.4552829 0.4715625 0.5809728 0.6126552 0.6246863 0.6627884 0.7209833 0.8412086 0.8652266 0.8854486 0.9465003 0.9751172 1.0177924 1.0671460 1.1375313 1.1524798 1.1679320 1.1798811 1.2106900 1.2184478 1.2272953 1.2310635 1.2841584 1.2998527 1.3301563 1.3893456 1.4095743 1.4707067 1.5154774 1.5652230 1.5970308 1.6893092 1.7165834 1.7871789 1.8259830 1.9098852 1.9358244 1.9720242 1.9779938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.70000 4981 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841508 -3.3826766 -3.3823578 -3.3808913 -3.3763410 -3.3760235 -2.0033351 -2.0032852 -2.0032100 -2.0031598 -2.0030604 -2.0030225 -2.0023137 -2.0022848 -2.0021957 -2.0021068 -1.4559160 -0.4277464 -0.3786087 -0.3574439 -0.2383213 -0.1990786 0.2245782 0.2436669 0.3209604 0.3271512 0.3378694 0.3428581 0.4003018 0.4266612 0.4480114 0.4535476 0.4600845 0.4736197 0.5747729 0.6070014 0.6242649 0.6576198 0.7221666 0.8461181 0.8727266 0.8871847 0.9386323 0.9801571 1.0281059 1.0624210 1.1465127 1.1528264 1.1688959 1.1782797 1.2053727 1.2167976 1.2270553 1.2340525 1.2791428 1.2990657 1.3375024 1.3802916 1.4311510 1.4492016 1.5039562 1.5586805 1.6041021 1.6920387 1.7397231 1.7874816 1.8412227 1.9150825 1.9239715 1.9575474 1.9724158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.70000 4982 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844199 -3.3827027 -3.3823315 -3.3806250 -3.3763672 -3.3759976 -2.0033421 -2.0032743 -2.0032057 -2.0031661 -2.0030611 -2.0030124 -2.0023124 -2.0022767 -2.0021950 -2.0021037 -1.4559313 -0.4242981 -0.3797979 -0.3604111 -0.2387275 -0.1983936 0.2296971 0.2426458 0.3189909 0.3237526 0.3376615 0.3455867 0.3963691 0.4260270 0.4474756 0.4565321 0.4647403 0.4756973 0.5689765 0.5986492 0.6236545 0.6532479 0.7248381 0.8460453 0.8843764 0.8925303 0.9323412 0.9867053 1.0375161 1.0602006 1.1448250 1.1562454 1.1607698 1.1867152 1.1938152 1.2113729 1.2361886 1.2380566 1.2751849 1.2983237 1.3306914 1.3855260 1.4253548 1.4583173 1.4919300 1.5563291 1.6174837 1.6924790 1.7502314 1.7988315 1.8505213 1.9043475 1.9243144 1.9385969 1.9644316 1.9917179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.70000 4983 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846591 -3.3827260 -3.3823083 -3.3803881 -3.3763901 -3.3759742 -2.0033370 -2.0032678 -2.0032082 -2.0031637 -2.0030656 -2.0030083 -2.0023129 -2.0022854 -2.0021979 -2.0021067 -1.4559469 -0.4203962 -0.3809636 -0.3638454 -0.2390471 -0.1978686 0.2342807 0.2433376 0.3161466 0.3209746 0.3369596 0.3482138 0.3928606 0.4257699 0.4466950 0.4593712 0.4686260 0.4777382 0.5644759 0.5895206 0.6210877 0.6497645 0.7291651 0.8442798 0.8918579 0.8997350 0.9358994 0.9921298 1.0444218 1.0596285 1.1369359 1.1501806 1.1652110 1.1836590 1.1939045 1.2069094 1.2400593 1.2441940 1.2725959 1.2964601 1.3165595 1.3903899 1.4196979 1.4770875 1.4824971 1.5586976 1.6356075 1.6908708 1.7507835 1.8117640 1.8589027 1.8870591 1.9098207 1.9269228 1.9577719 1.9947735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1152.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.66000 0.70000 4984 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848661 -3.3827458 -3.3822887 -3.3801848 -3.3764096 -3.3759547 -2.0033480 -2.0032642 -2.0032057 -2.0031605 -2.0030842 -2.0030093 -2.0023146 -2.0022857 -2.0022071 -2.0021114 -1.4559617 -0.4161314 -0.3820418 -0.3676837 -0.2393094 -0.1974647 0.2363403 0.2475127 0.3116654 0.3197675 0.3358004 0.3506042 0.3898326 0.4259507 0.4456173 0.4619432 0.4714529 0.4796687 0.5618749 0.5808491 0.6158747 0.6474290 0.7351752 0.8395299 0.8968671 0.9062553 0.9507447 0.9960805 1.0463077 1.0587937 1.1313709 1.1453796 1.1654724 1.1768421 1.1951753 1.2061851 1.2372167 1.2508845 1.2728162 1.2914021 1.3070493 1.3778428 1.4295999 1.4810004 1.4924569 1.5656966 1.6564185 1.6879965 1.7487245 1.8154474 1.8516130 1.8723105 1.8941525 1.9285039 1.9529061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.70000 4985 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850348 -3.3827621 -3.3822726 -3.3800185 -3.3764260 -3.3759385 -2.0033409 -2.0032617 -2.0032035 -2.0031665 -2.0030926 -2.0030019 -2.0023080 -2.0023031 -2.0022113 -2.0021069 -1.4559749 -0.4116270 -0.3829742 -0.3718248 -0.2395278 -0.1971550 0.2367139 0.2540395 0.3062383 0.3195971 0.3342521 0.3526534 0.3873390 0.4266098 0.4441746 0.4641469 0.4731745 0.4814008 0.5615331 0.5733631 0.6085105 0.6460904 0.7427409 0.8308388 0.9039047 0.9135280 0.9697753 1.0000449 1.0373987 1.0608925 1.1317349 1.1418410 1.1563044 1.1752280 1.1928228 1.2079037 1.2318066 1.2559949 1.2756403 1.2861344 1.3036923 1.3620250 1.4313871 1.4951121 1.5032609 1.5772077 1.6705387 1.6919962 1.7461787 1.8123840 1.8319643 1.8408936 1.9031344 1.9390429 1.9480655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.70000 4986 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851639 -3.3827746 -3.3822603 -3.3798916 -3.3764391 -3.3759261 -2.0033465 -2.0032713 -2.0032009 -2.0031720 -2.0031019 -2.0029975 -2.0023103 -2.0023075 -2.0022141 -2.0021099 -1.4559856 -0.4070791 -0.3837106 -0.3760926 -0.2397029 -0.1969250 0.2367445 0.2611994 0.3003680 0.3200689 0.3324569 0.3542694 0.3854308 0.4277165 0.4423791 0.4658935 0.4739971 0.4828158 0.5634651 0.5675011 0.6000432 0.6453491 0.7515597 0.8195983 0.9117054 0.9235744 0.9845049 1.0090736 1.0215953 1.0647603 1.1267406 1.1379036 1.1524389 1.1727406 1.1926263 1.2046173 1.2296530 1.2583424 1.2782890 1.2859060 1.3029138 1.3469555 1.4264780 1.5097995 1.5174347 1.5927865 1.6674208 1.7117380 1.7417468 1.8011602 1.8147947 1.8169889 1.9054707 1.9429541 1.9549786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 685.652 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.72000 0.70000 4987 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852513 -3.3827832 -3.3822519 -3.3798063 -3.3764482 -3.3759177 -2.0033482 -2.0032812 -2.0031956 -2.0031784 -2.0031068 -2.0030013 -2.0023261 -2.0023023 -2.0022151 -2.0021257 -1.4559931 -0.4028743 -0.3842028 -0.3801244 -0.2398276 -0.1967708 0.2367464 0.2681420 0.2944510 0.3209216 0.3306736 0.3553809 0.3841457 0.4291011 0.4404506 0.4671010 0.4742799 0.4838125 0.5633879 0.5674603 0.5915249 0.6449360 0.7609554 0.8079215 0.9168343 0.9379560 0.9892505 1.0008767 1.0312445 1.0680265 1.1075136 1.1347048 1.1608522 1.1702491 1.1933072 1.1965739 1.2308278 1.2583099 1.2806060 1.2878425 1.3050653 1.3334840 1.4212218 1.5141197 1.5365892 1.6118512 1.6597211 1.7257781 1.7385133 1.7852361 1.7986385 1.8095823 1.9057108 1.9409005 1.9564748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.74000 0.70000 4988 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852953 -3.3827876 -3.3822482 -3.3797631 -3.3764527 -3.3759134 -2.0033425 -2.0032815 -2.0032033 -2.0031823 -2.0031148 -2.0030109 -2.0023242 -2.0023105 -2.0022152 -2.0021231 -1.4559970 -0.3999510 -0.3843618 -0.3830527 -0.2398930 -0.1966930 0.2367526 0.2735219 0.2896311 0.3216886 0.3294219 0.3559445 0.3834985 0.4302424 0.4389946 0.4677206 0.4743357 0.4843302 0.5613629 0.5721858 0.5844221 0.6447440 0.7687465 0.7988215 0.9192491 0.9535792 0.9814819 0.9921466 1.0550447 1.0692407 1.0844605 1.1330508 1.1671827 1.1734078 1.1854546 1.1952494 1.2317829 1.2575853 1.2836467 1.2870354 1.3114736 1.3220840 1.4181203 1.5160873 1.5474926 1.6321224 1.6489366 1.7172083 1.7492976 1.7776608 1.7901795 1.8051091 1.9058429 1.9424616 1.9487277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.74000 0.22000 0.72000 4989 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852587 -3.3826088 -3.3824218 -3.3797943 -3.3764671 -3.3758988 -2.0032934 -2.0032912 -2.0031939 -2.0031654 -2.0031030 -2.0030247 -2.0023147 -2.0023051 -2.0021690 -2.0021191 -1.4562975 -0.4018598 -0.3815205 -0.3801925 -0.2452711 -0.1964407 0.2230763 0.2681124 0.2911198 0.3277115 0.3315927 0.3682154 0.3805512 0.4393441 0.4462130 0.4671106 0.4688085 0.4743080 0.5634372 0.5829081 0.6256845 0.6486649 0.8002418 0.8220238 0.8704575 0.9105481 0.9259174 0.9397101 1.0385093 1.0877113 1.1015013 1.1256141 1.1698459 1.1779000 1.2041776 1.2210197 1.2332580 1.2676192 1.2841235 1.2930064 1.3327580 1.3542196 1.3921260 1.4363251 1.4623438 1.6605651 1.6880468 1.7302142 1.7727572 1.8042192 1.8446819 1.8818304 1.9142166 1.9351824 1.9715837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.24000 0.72000 4990 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852808 -3.3826105 -3.3824200 -3.3797722 -3.3764692 -3.3758967 -2.0032893 -2.0032820 -2.0031917 -2.0031641 -2.0031045 -2.0030295 -2.0023073 -2.0023001 -2.0021671 -2.0021182 -1.4563018 -0.4003499 -0.3818685 -0.3814125 -0.2455530 -0.1961095 0.2229497 0.2683616 0.2905959 0.3283052 0.3313293 0.3685238 0.3801750 0.4401633 0.4456372 0.4673425 0.4691369 0.4740378 0.5626633 0.5841849 0.6245606 0.6485147 0.8064762 0.8148770 0.8713150 0.9168774 0.9171680 0.9385809 1.0435041 1.0905836 1.1072366 1.1146199 1.1704827 1.1907309 1.1973853 1.2241374 1.2259027 1.2686981 1.2841337 1.2931984 1.3355777 1.3495837 1.3891926 1.4409285 1.4606678 1.6653496 1.6867646 1.7234003 1.7756733 1.8004991 1.8452317 1.8845125 1.9173116 1.9387032 1.9700124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 836.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.48000 0.72000 4991 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827205 -3.3826260 -3.3824069 -3.3823142 -3.3762165 -3.3761479 -2.0033335 -2.0033090 -2.0032033 -2.0031619 -2.0030420 -2.0030387 -2.0022978 -2.0022870 -2.0021796 -2.0020991 -1.4558943 -0.4361324 -0.3744778 -0.3505862 -0.2321692 -0.2081501 0.2130345 0.2559304 0.3265459 0.3281976 0.3361508 0.3364754 0.4204657 0.4287947 0.4398928 0.4407586 0.4541651 0.4639236 0.5766144 0.6234321 0.6382028 0.6715760 0.7309207 0.8164310 0.8723057 0.9197645 0.9377969 0.9829048 1.0017644 1.0866036 1.0885921 1.1085800 1.1415826 1.1757947 1.1894116 1.2163326 1.2236663 1.2576459 1.2970068 1.3018067 1.3124873 1.3709495 1.4345256 1.5440870 1.5610852 1.6005585 1.6275498 1.6565962 1.6971700 1.7088163 1.8202462 1.8973688 1.9247949 1.9652130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.72000 4992 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827145 -3.3827131 -3.3823213 -3.3823193 -3.3761830 -3.3761811 -2.0033226 -2.0032994 -2.0032082 -2.0031620 -2.0030387 -2.0030308 -2.0022945 -2.0022864 -2.0021756 -2.0021015 -1.4558565 -0.4361669 -0.3745233 -0.3508064 -0.2334797 -0.2060816 0.2123884 0.2537153 0.3283002 0.3303705 0.3334887 0.3376575 0.4232902 0.4248316 0.4398348 0.4412916 0.4530588 0.4649494 0.5804722 0.6213154 0.6352563 0.6735054 0.7267942 0.8160138 0.8690539 0.9130632 0.9382527 0.9864878 1.0017321 1.0901914 1.0946977 1.1138573 1.1457275 1.1788766 1.1910448 1.2215400 1.2237372 1.2574512 1.2970626 1.3026120 1.3141283 1.3616292 1.4289191 1.5507348 1.5680880 1.5915348 1.6063118 1.6478229 1.6954444 1.7216754 1.8118267 1.9066682 1.9254563 1.9743190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.72000 4993 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830564 -3.3827449 -3.3822903 -3.3819784 -3.3762146 -3.3761482 -2.0033216 -2.0032945 -2.0032083 -2.0031550 -2.0030504 -2.0030385 -2.0022920 -2.0022884 -2.0021802 -2.0020978 -1.4558230 -0.4355349 -0.3748323 -0.3515781 -0.2346800 -0.2041011 0.2127794 0.2511712 0.3288131 0.3318083 0.3325863 0.3385138 0.4183368 0.4264235 0.4413213 0.4434245 0.4519538 0.4662935 0.5827283 0.6185504 0.6329054 0.6710602 0.7239253 0.8209663 0.8669162 0.9012499 0.9448964 0.9884814 1.0006567 1.0853106 1.1049104 1.1237966 1.1527029 1.1831396 1.1913343 1.2229086 1.2257049 1.2545287 1.2958385 1.3072586 1.3100682 1.3648431 1.4208256 1.5423587 1.5575210 1.5834668 1.6182654 1.6293604 1.6957502 1.7472953 1.8038564 1.9063210 1.9299043 1.9841354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 650.697 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.54000 0.72000 4994 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833937 -3.3827770 -3.3822584 -3.3816431 -3.3762471 -3.3761152 -2.0033383 -2.0032916 -2.0032126 -2.0031465 -2.0030498 -2.0030358 -2.0022967 -2.0022860 -2.0021674 -2.0020902 -1.4557941 -0.4342468 -0.3753879 -0.3528939 -0.2356671 -0.2023520 0.2143104 0.2485063 0.3268646 0.3325187 0.3342487 0.3391558 0.4132212 0.4263705 0.4446495 0.4460339 0.4513271 0.4678698 0.5820294 0.6167481 0.6301121 0.6657592 0.7221345 0.8306371 0.8649736 0.8914533 0.9526419 0.9825902 1.0068653 1.0769542 1.1170435 1.1353824 1.1569869 1.1892184 1.1932310 1.2215332 1.2285796 1.2462428 1.2929084 1.3029790 1.3155396 1.3806127 1.4099313 1.5271161 1.5352838 1.5824703 1.6092101 1.6473802 1.6978027 1.7740355 1.7968360 1.9035124 1.9349218 1.9869576 1.9997693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.72000 4995 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837179 -3.3828082 -3.3822278 -3.3813213 -3.3762789 -3.3760837 -2.0033393 -2.0032905 -2.0032114 -2.0031616 -2.0030507 -2.0030316 -2.0022958 -2.0022839 -2.0021803 -2.0020906 -1.4557698 -0.4323247 -0.3761540 -0.3547444 -0.2364181 -0.2008929 0.2170069 0.2459318 0.3246067 0.3316860 0.3367293 0.3398066 0.4083888 0.4255049 0.4469798 0.4487690 0.4529774 0.4696331 0.5782412 0.6154975 0.6264306 0.6598761 0.7213834 0.8424536 0.8630928 0.8871128 0.9565378 0.9775543 1.0160169 1.0690668 1.1288061 1.1444014 1.1604925 1.1852495 1.2061234 1.2192512 1.2302562 1.2340483 1.2868594 1.3002597 1.3257683 1.3954220 1.4038163 1.4989755 1.5264085 1.5798122 1.5966505 1.6753992 1.7026643 1.7895392 1.7997674 1.9028066 1.9363396 1.9812496 1.9854388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 881.152 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.58000 0.72000 4996 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840237 -3.3828376 -3.3821987 -3.3810180 -3.3763085 -3.3760539 -2.0033322 -2.0032879 -2.0032088 -2.0031563 -2.0030381 -2.0030230 -2.0023042 -2.0022750 -2.0021802 -2.0020916 -1.4557501 -0.4298020 -0.3770788 -0.3571149 -0.2369553 -0.1997278 0.2208094 0.2436414 0.3225032 0.3296056 0.3388505 0.3408152 0.4039079 0.4245236 0.4469234 0.4515102 0.4574299 0.4715365 0.5727130 0.6110330 0.6239502 0.6548036 0.7218570 0.8485986 0.8686935 0.8879330 0.9508919 0.9811893 1.0257070 1.0634057 1.1396696 1.1464645 1.1680908 1.1790999 1.2095370 1.2204685 1.2220888 1.2349081 1.2810765 1.2996703 1.3363162 1.3830555 1.4270460 1.4736334 1.5166986 1.5717124 1.5978334 1.6912093 1.7181173 1.7871265 1.8180729 1.9061691 1.9310205 1.9645652 1.9796696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.386 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.60000 0.72000 4997 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843069 -3.3828660 -3.3821719 -3.3807394 -3.3763359 -3.3760266 -2.0033379 -2.0032877 -2.0032094 -2.0031681 -2.0030564 -2.0030199 -2.0023146 -2.0022863 -2.0021853 -2.0020982 -1.4557346 -0.4267245 -0.3781008 -0.3599842 -0.2373234 -0.1988280 0.2255373 0.2418413 0.3205541 0.3266383 0.3394416 0.3429956 0.3998092 0.4237050 0.4461644 0.4543368 0.4622479 0.4735210 0.5669159 0.6024577 0.6228676 0.6506014 0.7238594 0.8477680 0.8837929 0.8913698 0.9424101 0.9877757 1.0347549 1.0609735 1.1433639 1.1505192 1.1649870 1.1816530 1.1981524 1.2140847 1.2316350 1.2384496 1.2763724 1.2992799 1.3368939 1.3809510 1.4418445 1.4603928 1.5059690 1.5644418 1.6075686 1.6943483 1.7382796 1.7904383 1.8302803 1.9129643 1.9175817 1.9468779 1.9720938 1.9961096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.72000 4998 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845625 -3.3828908 -3.3821476 -3.3804870 -3.3763605 -3.3760024 -2.0033532 -2.0032941 -2.0032119 -2.0031696 -2.0030603 -2.0030145 -2.0023167 -2.0022809 -2.0021840 -2.0020982 -1.4557229 -0.4231508 -0.3791540 -0.3633174 -0.2375723 -0.1981481 0.2306918 0.2409498 0.3184014 0.3234269 0.3390880 0.3455666 0.3961432 0.4231855 0.4452071 0.4570981 0.4665509 0.4755204 0.5619282 0.5925145 0.6205382 0.6471057 0.7276580 0.8465258 0.8953073 0.8998934 0.9382951 0.9929743 1.0422297 1.0615445 1.1398478 1.1535986 1.1589677 1.1867272 1.1903124 1.2093149 1.2375625 1.2431398 1.2733148 1.2986025 1.3241789 1.3907457 1.4309124 1.4773459 1.4958333 1.5619151 1.6228848 1.6936250 1.7485539 1.8019547 1.8394359 1.8982123 1.9209884 1.9232581 1.9580845 1.9940872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.72000 4999 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847857 -3.3829122 -3.3821262 -3.3802670 -3.3763818 -3.3759806 -2.0033455 -2.0032856 -2.0032064 -2.0031662 -2.0030637 -2.0030136 -2.0023171 -2.0022897 -2.0021885 -2.0020981 -1.4557145 -0.4191570 -0.3801731 -0.3670633 -0.2377454 -0.1976404 0.2345350 0.2425226 0.3150406 0.3212089 0.3381676 0.3480277 0.3929340 0.4230404 0.4440490 0.4596803 0.4699493 0.4774738 0.5585020 0.5828306 0.6157448 0.6444844 0.7333205 0.8444066 0.8989655 0.9117995 0.9447275 0.9961831 1.0473590 1.0621937 1.1349306 1.1462157 1.1649659 1.1770995 1.1948528 1.2063488 1.2368451 1.2501510 1.2727236 1.2962437 1.3111125 1.3885350 1.4328026 1.4873737 1.4974982 1.5647461 1.6419542 1.6906691 1.7512068 1.8105668 1.8490889 1.8807879 1.8939972 1.9249216 1.9491867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.72000 5000 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849742 -3.3829308 -3.3821084 -3.3800825 -3.3763999 -3.3759626 -2.0033468 -2.0032890 -2.0032061 -2.0031672 -2.0030683 -2.0030012 -2.0023155 -2.0023098 -2.0021920 -2.0021001 -1.4557086 -0.4148442 -0.3810998 -0.3711417 -0.2378737 -0.1972638 0.2354916 0.2478527 0.3102613 0.3203842 0.3367937 0.3502226 0.3902271 0.4233151 0.4426209 0.4619671 0.4722670 0.4792896 0.5571467 0.5742540 0.6086474 0.6427296 0.7406903 0.8391460 0.9041199 0.9195507 0.9605140 0.9987758 1.0453264 1.0629778 1.1337961 1.1428240 1.1623030 1.1707251 1.1932365 1.2076885 1.2322114 1.2567423 1.2752888 1.2901765 1.3050865 1.3740535 1.4392984 1.4934305 1.5101867 1.5731240 1.6614340 1.6880699 1.7510996 1.8108315 1.8412254 1.8565905 1.8899120 1.9291401 1.9439944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.68000 0.72000 5001 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829450 -3.3820943 -3.3799349 -3.3764154 -3.3759482 -2.0033427 -2.0032876 -2.0032037 -2.0031676 -2.0030890 -2.0029852 -2.0023138 -2.0023048 -2.0022111 -2.0021050 -1.4557047 -0.4103595 -0.3818862 -0.3754182 -0.2379731 -0.1969893 0.2354687 0.2546500 0.3047825 0.3204179 0.3351001 0.3520451 0.3880786 0.4240182 0.4409047 0.4638721 0.4735781 0.4808717 0.5579829 0.5673608 0.6001583 0.6415776 0.7494179 0.8303418 0.9122327 0.9268405 0.9766511 1.0046533 1.0327973 1.0669239 1.1352457 1.1414573 1.1520991 1.1667655 1.1925279 1.2065047 1.2294377 1.2609849 1.2801165 1.2857077 1.3035272 1.3579267 1.4368816 1.5116815 1.5187991 1.5868350 1.6686173 1.6978961 1.7491541 1.8061086 1.8224838 1.8274948 1.8980134 1.9361037 1.9444682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.72000 5002 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852317 -3.3829555 -3.3820835 -3.3798282 -3.3764259 -3.3759374 -2.0033434 -2.0032699 -2.0031954 -2.0031657 -2.0030892 -2.0029855 -2.0023125 -2.0022947 -2.0022086 -2.0021033 -1.4557024 -0.4059584 -0.3825197 -0.3796205 -0.2380478 -0.1967999 0.2353588 0.2614743 0.2991651 0.3209664 0.3333173 0.3534078 0.3865212 0.4250545 0.4390309 0.4653017 0.4741599 0.4821080 0.5597108 0.5636504 0.5912052 0.6408173 0.7588953 0.8197073 0.9204857 0.9365774 0.9846599 1.0114435 1.0242549 1.0711622 1.1215620 1.1418867 1.1541355 1.1619317 1.1935698 1.2004124 1.2308535 1.2620559 1.2823949 1.2888452 1.3039001 1.3428547 1.4312562 1.5237510 1.5322619 1.6049693 1.6637848 1.7171606 1.7437964 1.7941298 1.8065769 1.8089109 1.9004480 1.9354960 1.9527739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1177.903 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.24000 0.72000 0.72000 5003 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852983 -3.3829620 -3.3820778 -3.3797646 -3.3764327 -3.3759314 -2.0033554 -2.0032717 -2.0032014 -2.0031788 -2.0030993 -2.0030042 -2.0023304 -2.0023073 -2.0022116 -2.0021135 -1.4557012 -0.4022231 -0.3836565 -0.3824895 -0.2380958 -0.1966881 0.2352933 0.2672046 0.2942459 0.3216722 0.3318279 0.3542468 0.3855738 0.4261228 0.4373863 0.4661844 0.4743371 0.4828912 0.5579801 0.5672680 0.5825749 0.6403663 0.7677332 0.8097660 0.9252718 0.9502183 0.9862704 0.9952683 1.0450601 1.0736097 1.0994469 1.1424604 1.1549863 1.1661283 1.1891470 1.1966647 1.2328034 1.2610407 1.2843674 1.2918925 1.3079467 1.3294100 1.4267036 1.5265026 1.5469312 1.6254020 1.6560159 1.7226617 1.7442928 1.7823370 1.7935977 1.8021146 1.9008898 1.9365328 1.9499375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.218 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.74000 0.72000 5004 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853200 -3.3829643 -3.3820759 -3.3797437 -3.3764357 -3.3759290 -2.0033573 -2.0032834 -2.0032014 -2.0031858 -2.0031096 -2.0029940 -2.0023428 -2.0023232 -2.0022165 -2.0021228 -1.4557008 -0.4005579 -0.3851112 -0.3827918 -0.2381123 -0.1966509 0.2352745 0.2697275 0.2920090 0.3220205 0.3312115 0.3545309 0.3852527 0.4266181 0.4366800 0.4664870 0.4743640 0.4831589 0.5570312 0.5720955 0.5764327 0.6402173 0.7720340 0.8050388 0.9267129 0.9604156 0.9814169 0.9889670 1.0662101 1.0684451 1.0843434 1.1430669 1.1532079 1.1732240 1.1824033 1.1969670 1.2334643 1.2603735 1.2857758 1.2921501 1.3142404 1.3203138 1.4249937 1.5273621 1.5522088 1.6417532 1.6462063 1.7169605 1.7509995 1.7777380 1.7888965 1.7993841 1.9009564 1.9402930 1.9437282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 827.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.76000 0.22000 0.74000 5005 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852561 -3.3825917 -3.3824346 -3.3797924 -3.3764863 -3.3758811 -2.0032850 -2.0032769 -2.0031915 -2.0031654 -2.0031104 -2.0030333 -2.0023039 -2.0022974 -2.0021668 -2.0021201 -1.4565972 -0.3995672 -0.3826206 -0.3799043 -0.2484721 -0.1955471 0.2250094 0.2738430 0.2876452 0.3259266 0.3302076 0.3701473 0.3787153 0.4422863 0.4487065 0.4692375 0.4704829 0.4743321 0.5630131 0.5873711 0.6253644 0.6555896 0.8043188 0.8144290 0.8737916 0.9101002 0.9197483 0.9461470 1.0339978 1.0807801 1.0967484 1.1137595 1.1630304 1.1843405 1.1998486 1.2193193 1.2245895 1.2678505 1.2845754 1.2867987 1.3314695 1.3473818 1.4029099 1.4370112 1.4648644 1.6585172 1.6892723 1.7300796 1.7756471 1.7979080 1.8468472 1.8721018 1.9059326 1.9226545 1.9798777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.74000 5006 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828770 -3.3827839 -3.3822501 -3.3821580 -3.3762505 -3.3761148 -2.0033367 -2.0033182 -2.0032088 -2.0031669 -2.0030671 -2.0030415 -2.0023063 -2.0022885 -2.0021790 -2.0021068 -1.4559534 -0.4355433 -0.3747024 -0.3506733 -0.2307531 -0.2104689 0.2144254 0.2585983 0.3247001 0.3249288 0.3359027 0.3384100 0.4160290 0.4333099 0.4395968 0.4426045 0.4550642 0.4635730 0.5710680 0.6250451 0.6436593 0.6666826 0.7354162 0.8195748 0.8783917 0.9197791 0.9409604 0.9819036 0.9999366 1.0801397 1.0854258 1.1003286 1.1406004 1.1688157 1.1878218 1.2094857 1.2227095 1.2601281 1.2956829 1.3017399 1.3096666 1.3859242 1.4401413 1.5192440 1.5742861 1.6011238 1.6423236 1.6629845 1.6979369 1.7192296 1.8265574 1.8795364 1.9213381 1.9602745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.74000 5007 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828699 -3.3825574 -3.3824770 -3.3821651 -3.3762169 -3.3761480 -2.0033343 -2.0033114 -2.0032137 -2.0031653 -2.0030455 -2.0030408 -2.0022980 -2.0022894 -2.0021807 -2.0021040 -1.4558767 -0.4360371 -0.3744215 -0.3508365 -0.2318622 -0.2083665 0.2129464 0.2560403 0.3265779 0.3279222 0.3345729 0.3383269 0.4200992 0.4280137 0.4407197 0.4411004 0.4537515 0.4641622 0.5746011 0.6231081 0.6407519 0.6690674 0.7305225 0.8184679 0.8740144 0.9150332 0.9406419 0.9855129 1.0024196 1.0870594 1.0907818 1.1044514 1.1406340 1.1731763 1.1899690 1.2157197 1.2234975 1.2583735 1.2962336 1.3024244 1.3118284 1.3755206 1.4342602 1.5432323 1.5656671 1.5982541 1.6285338 1.6575067 1.6972994 1.7081466 1.8173614 1.8905944 1.9238802 1.9677431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 674.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.50000 0.74000 5008 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829019 -3.3829016 -3.3821338 -3.3821331 -3.3761827 -3.3761813 -2.0033324 -2.0033065 -2.0032075 -2.0031617 -2.0030406 -2.0030331 -2.0022937 -2.0022849 -2.0021753 -2.0021004 -1.4558038 -0.4358643 -0.3743995 -0.3515488 -0.2330534 -0.2061384 0.2124095 0.2531050 0.3286064 0.3303489 0.3320387 0.3394707 0.4221780 0.4230860 0.4413493 0.4426664 0.4522866 0.4651241 0.5771430 0.6204612 0.6380524 0.6672866 0.7268924 0.8221187 0.8708722 0.9040432 0.9471418 0.9888199 1.0022653 1.0901933 1.0964994 1.1115547 1.1448836 1.1773697 1.1916600 1.2223956 1.2233410 1.2555941 1.2960799 1.3053236 1.3120086 1.3717794 1.4259761 1.5514097 1.5709357 1.5917552 1.6054469 1.6475102 1.6976982 1.7221391 1.8087343 1.8947177 1.9264130 1.9798049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.74000 5009 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832431 -3.3829345 -3.3821018 -3.3817934 -3.3762139 -3.3761483 -2.0033222 -2.0032954 -2.0032054 -2.0031466 -2.0030431 -2.0030361 -2.0022915 -2.0022863 -2.0021778 -2.0020952 -1.4557360 -0.4350301 -0.3746353 -0.3527981 -0.2341051 -0.2040525 0.2129700 0.2500045 0.3285093 0.3317847 0.3321136 0.3403605 0.4170506 0.4237284 0.4436187 0.4449708 0.4510315 0.4663841 0.5774767 0.6183995 0.6347792 0.6623359 0.7244433 0.8304628 0.8678341 0.8941876 0.9559596 0.9854996 1.0069894 1.0823872 1.1075711 1.1230671 1.1487665 1.1863697 1.1919292 1.2226353 1.2271839 1.2501773 1.2948603 1.3045752 1.3139037 1.3803427 1.4150661 1.5448655 1.5576658 1.5865335 1.6177585 1.6289703 1.6997794 1.7461666 1.8011320 1.8947198 1.9303106 1.9871963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.54000 0.74000 5010 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835753 -3.3829668 -3.3820708 -3.3814644 -3.3762463 -3.3761163 -2.0033406 -2.0032980 -2.0032146 -2.0031624 -2.0030469 -2.0030334 -2.0022967 -2.0022863 -2.0021900 -2.0020970 -1.4556739 -0.4335496 -0.3751082 -0.3545719 -0.2349298 -0.2022396 0.2147080 0.2469497 0.3262580 0.3323772 0.3343174 0.3410568 0.4120415 0.4232971 0.4460735 0.4475317 0.4512546 0.4678775 0.5749856 0.6173107 0.6299474 0.6564959 0.7230695 0.8420920 0.8636132 0.8897644 0.9636680 0.9794134 1.0153366 1.0734480 1.1188281 1.1339182 1.1514805 1.1892431 1.1997640 1.2208589 1.2289127 1.2415993 1.2902408 1.3006065 1.3225987 1.3986201 1.4015849 1.5290198 1.5374231 1.5862911 1.6090667 1.6471716 1.7026294 1.7700443 1.7950723 1.8945725 1.9335544 1.9870546 1.9966682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.74000 5011 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838913 -3.3829980 -3.3820410 -3.3811505 -3.3762766 -3.3760851 -2.0033393 -2.0032906 -2.0032118 -2.0031572 -2.0030405 -2.0030291 -2.0022952 -2.0022748 -2.0021724 -2.0020906 -1.4556183 -0.4314495 -0.3757781 -0.3568543 -0.2355161 -0.2007466 0.2176279 0.2441296 0.3240593 0.3313783 0.3369702 0.3416465 0.4074087 0.4224023 0.4461664 0.4499441 0.4549369 0.4695690 0.5703345 0.6145185 0.6248575 0.6515419 0.7228855 0.8509409 0.8640763 0.8907823 0.9614707 0.9816621 1.0243581 1.0663888 1.1300703 1.1380474 1.1590423 1.1844493 1.2104212 1.2191387 1.2238065 1.2382294 1.2839109 1.2998519 1.3337053 1.3870261 1.4216330 1.5018171 1.5289792 1.5868610 1.5954224 1.6755496 1.7069430 1.7866611 1.7951394 1.8967329 1.9333784 1.9754001 1.9859714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.58000 0.74000 5012 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841866 -3.3830270 -3.3820128 -3.3808603 -3.3763053 -3.3760563 -2.0033367 -2.0032908 -2.0032090 -2.0031669 -2.0030373 -2.0030124 -2.0023149 -2.0022865 -2.0021787 -2.0020971 -1.4555692 -0.4287678 -0.3765924 -0.3596246 -0.2358946 -0.1995694 0.2216463 0.2417056 0.3220554 0.3291929 0.3394344 0.3421783 0.4031728 0.4214893 0.4451566 0.4525341 0.4597251 0.4714011 0.5648026 0.6063361 0.6226076 0.6475674 0.7242099 0.8496197 0.8778887 0.8948364 0.9529867 0.9889203 1.0327633 1.0630477 1.1370979 1.1407528 1.1671020 1.1787825 1.2037781 1.2171496 1.2270887 1.2404413 1.2783991 1.2998036 1.3403771 1.3785070 1.4443467 1.4789510 1.5196694 1.5773003 1.6000645 1.6929952 1.7189619 1.7885430 1.8082344 1.9019281 1.9269715 1.9557178 1.9797437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.74000 5013 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844564 -3.3830536 -3.3819875 -3.3805941 -3.3763312 -3.3760301 -2.0033388 -2.0032904 -2.0032076 -2.0031681 -2.0030430 -2.0030067 -2.0023142 -2.0022832 -2.0021798 -2.0020959 -1.4555270 -0.4255552 -0.3774897 -0.3628527 -0.2361145 -0.1986722 0.2265393 0.2398715 0.3201366 0.3262376 0.3406609 0.3434586 0.3993700 0.4207708 0.4439597 0.4551326 0.4643032 0.4733149 0.5595473 0.5957054 0.6203624 0.6441633 0.7273969 0.8480870 0.8932165 0.9014563 0.9457778 0.9943026 1.0401663 1.0638446 1.1351899 1.1501678 1.1597513 1.1844655 1.1933664 1.2125029 1.2339428 1.2442927 1.2747171 1.2998043 1.3315589 1.3861713 1.4485195 1.4779712 1.5102120 1.5697785 1.6121737 1.6958481 1.7370912 1.7943546 1.8186688 1.9052010 1.9169382 1.9350887 1.9629780 1.9964438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.62000 0.74000 5014 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846962 -3.3830775 -3.3819649 -3.3803581 -3.3763547 -3.3760067 -2.0033565 -2.0032970 -2.0032134 -2.0031679 -2.0030569 -2.0030105 -2.0023159 -2.0022927 -2.0021868 -2.0020975 -1.4554914 -0.4218763 -0.3784064 -0.3664953 -0.2362281 -0.1980067 0.2315809 0.2392108 0.3177573 0.3233288 0.3402891 0.3456971 0.3960147 0.4203510 0.4426503 0.4576255 0.4681809 0.4752310 0.5554446 0.5850635 0.6159696 0.6413616 0.7326072 0.8473575 0.9007353 0.9144507 0.9443143 0.9968905 1.0466673 1.0661979 1.1335637 1.1454537 1.1602362 1.1833401 1.1924843 1.2081402 1.2352982 1.2500101 1.2732598 1.2990711 1.3168771 1.3944691 1.4407862 1.4930358 1.5055564 1.5676329 1.6284521 1.6934826 1.7481502 1.8033527 1.8298574 1.8902724 1.9079982 1.9202477 1.9473496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.74000 5015 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849038 -3.3830975 -3.3819456 -3.3801550 -3.3763742 -3.3759875 -2.0033616 -2.0032956 -2.0032088 -2.0031704 -2.0030640 -2.0030099 -2.0023267 -2.0022848 -2.0021920 -2.0020989 -1.4554624 -0.4178154 -0.3792827 -0.3704872 -0.2362801 -0.1975224 0.2341836 0.2420610 0.3140315 0.3215877 0.3391973 0.3479497 0.3931409 0.4202973 0.4411699 0.4599208 0.4710900 0.4770727 0.5531120 0.5754177 0.6092335 0.6392548 0.7397110 0.8452062 0.9051653 0.9255745 0.9529869 0.9982645 1.0496966 1.0673800 1.1335856 1.1373846 1.1640930 1.1748873 1.1938914 1.2071714 1.2316581 1.2569948 1.2747767 1.2950230 1.3071021 1.3869683 1.4454298 1.4960934 1.5170998 1.5715344 1.6473590 1.6896184 1.7527356 1.8062600 1.8414625 1.8702635 1.8836596 1.9239099 1.9390994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.74000 5016 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850726 -3.3831137 -3.3819296 -3.3799885 -3.3763900 -3.3759710 -2.0033409 -2.0032924 -2.0032016 -2.0031672 -2.0030626 -2.0029826 -2.0023147 -2.0023067 -2.0021904 -2.0020949 -1.4554397 -0.4134878 -0.3800717 -0.3747217 -0.2363024 -0.1971761 0.2342689 0.2481408 0.3091666 0.3210398 0.3376864 0.3499339 0.3907888 0.4206340 0.4394796 0.4619123 0.4729581 0.4787585 0.5528529 0.5673899 0.6008989 0.6377101 0.7483335 0.8396428 0.9116126 0.9327907 0.9677451 1.0016855 1.0427882 1.0705083 1.1337724 1.1376024 1.1572319 1.1695458 1.1925053 1.2074817 1.2285241 1.2630751 1.2795246 1.2883785 1.3046238 1.3716976 1.4470009 1.5077881 1.5278486 1.5823332 1.6632980 1.6896890 1.7539594 1.8039212 1.8330269 1.8423707 1.8864633 1.9278714 1.9366486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 796.385 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.74000 5017 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3831263 -3.3819174 -3.3798619 -3.3764026 -3.3759584 -2.0033526 -2.0032868 -2.0031988 -2.0031655 -2.0030831 -2.0029837 -2.0023177 -2.0023063 -2.0021981 -2.0020945 -1.4554229 -0.4090749 -0.3808154 -0.3789439 -0.2363134 -0.1969369 0.2339994 0.2547689 0.3039010 0.3211907 0.3359802 0.3515185 0.3889924 0.4213187 0.4376402 0.4635027 0.4739360 0.4801749 0.5541845 0.5618430 0.5918642 0.6365751 0.7578899 0.8309945 0.9205420 0.9397123 0.9783714 1.0112799 1.0292577 1.0752323 1.1304372 1.1391070 1.1493299 1.1642588 1.1932683 1.2030740 1.2294429 1.2656768 1.2842178 1.2873946 1.3042240 1.3557016 1.4421442 1.5265807 1.5344183 1.5987569 1.6652454 1.7034881 1.7515454 1.7978239 1.8149250 1.8174400 1.8937780 1.9287221 1.9439530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.74000 5018 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852892 -3.3831350 -3.3819094 -3.3797768 -3.3764112 -3.3759502 -2.0033532 -2.0032873 -2.0032018 -2.0031756 -2.0030876 -2.0029885 -2.0023330 -2.0023016 -2.0022002 -2.0020979 -1.4554119 -0.4049372 -0.3833574 -0.3809234 -0.2363203 -0.1967856 0.2337996 0.2607178 0.2989963 0.3216831 0.3343974 0.3526204 0.3877811 0.4221795 0.4359065 0.4646110 0.4743429 0.4812050 0.5540148 0.5618822 0.5828736 0.6358060 0.7673608 0.8213778 0.9285182 0.9491853 0.9822717 1.0060899 1.0362978 1.0786762 1.1135963 1.1371102 1.1551025 1.1609350 1.1916333 1.1985293 1.2322850 1.2648981 1.2851118 1.2944662 1.3053096 1.3410206 1.4365534 1.5366456 1.5447413 1.6184646 1.6603726 1.7191936 1.7457225 1.7880347 1.8000706 1.8022103 1.8961858 1.9296929 1.9488433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 649.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.72000 0.74000 5019 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831391 -3.3819053 -3.3797339 -3.3764152 -3.3759460 -2.0033536 -2.0032901 -2.0031940 -2.0031771 -2.0030900 -2.0029785 -2.0023471 -2.0023078 -2.0021984 -2.0020907 -1.4554064 -0.4019974 -0.3861999 -0.3812171 -0.2363243 -0.1967118 0.2337052 0.2645569 0.2957181 0.3221211 0.3333926 0.3531887 0.3871695 0.4228376 0.4347735 0.4651843 0.4744675 0.4817537 0.5525248 0.5670585 0.5745555 0.6354152 0.7743272 0.8141288 0.9323764 0.9610349 0.9837646 0.9902860 1.0585028 1.0767431 1.0946995 1.1380960 1.1532231 1.1678892 1.1846765 1.1987543 1.2345120 1.2634074 1.2868282 1.2979893 1.3099261 1.3297158 1.4331304 1.5384281 1.5541273 1.6366429 1.6545223 1.7185615 1.7494852 1.7799283 1.7905709 1.7966063 1.8967145 1.9335011 1.9448862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.78000 0.22000 0.76000 5020 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852427 -3.3827618 -3.3822613 -3.3798015 -3.3765044 -3.3758650 -2.0032837 -2.0032721 -2.0032065 -2.0031680 -2.0031199 -2.0030372 -2.0023086 -2.0022976 -2.0021672 -2.0021222 -1.4568940 -0.3978967 -0.3837968 -0.3787772 -0.2516866 -0.1947174 0.2268701 0.2796737 0.2845881 0.3237700 0.3290312 0.3717302 0.3771883 0.4447216 0.4512357 0.4714924 0.4720531 0.4745323 0.5627550 0.5912682 0.6254348 0.6621952 0.8032670 0.8128832 0.8771210 0.9093385 0.9162335 0.9533653 1.0273852 1.0681216 1.0970817 1.1038655 1.1556144 1.1899080 1.1935268 1.2123855 1.2199565 1.2690632 1.2801332 1.2847975 1.3284143 1.3431488 1.4154448 1.4360668 1.4689813 1.6537970 1.6913513 1.7337360 1.7771969 1.7906996 1.8425312 1.8688992 1.9000128 1.9040509 1.9893401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.44000 0.76000 5021 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830308 -3.3829396 -3.3820931 -3.3820028 -3.3762833 -3.3760817 -2.0033265 -2.0033103 -2.0032027 -2.0031609 -2.0030767 -2.0030355 -2.0023026 -2.0022771 -2.0021775 -2.0021062 -1.4560507 -0.4345066 -0.3752180 -0.3508159 -0.2297387 -0.2126333 0.2165530 0.2617387 0.3209173 0.3228877 0.3349234 0.3408382 0.4116224 0.4378569 0.4396943 0.4449035 0.4560990 0.4636278 0.5662224 0.6266332 0.6486075 0.6615468 0.7408051 0.8231869 0.8857189 0.9183532 0.9442160 0.9805437 0.9966239 1.0724618 1.0850844 1.0908997 1.1385523 1.1612706 1.1862514 1.2047010 1.2219048 1.2638545 1.2948557 1.3008818 1.3083489 1.3973778 1.4465374 1.4992966 1.5888353 1.5939556 1.6334607 1.6918028 1.6982024 1.7399015 1.8337076 1.8613846 1.9161965 1.9573818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 827.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.76000 5022 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830250 -3.3826340 -3.3823997 -3.3820099 -3.3762499 -3.3761147 -2.0033253 -2.0033144 -2.0032072 -2.0031666 -2.0030596 -2.0030390 -2.0023019 -2.0022857 -2.0021792 -2.0021059 -1.4559358 -0.4354545 -0.3746280 -0.3509249 -0.2302854 -0.2108735 0.2143125 0.2588635 0.3241754 0.3250807 0.3349768 0.3396402 0.4157764 0.4320738 0.4408918 0.4428483 0.4546792 0.4637326 0.5693044 0.6249464 0.6457643 0.6641469 0.7353319 0.8214705 0.8803639 0.9161514 0.9429196 0.9841512 1.0011217 1.0785034 1.0883445 1.0978179 1.1368630 1.1679392 1.1883734 1.2087019 1.2228098 1.2617198 1.2954868 1.3020315 1.3097173 1.3894476 1.4403259 1.5195206 1.5790089 1.5985739 1.6437135 1.6645392 1.6990167 1.7173182 1.8235351 1.8731332 1.9215062 1.9620219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.76000 5023 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830572 -3.3827453 -3.3822895 -3.3819787 -3.3762158 -3.3761480 -2.0033250 -2.0033129 -2.0032043 -2.0031627 -2.0030500 -2.0030365 -2.0022964 -2.0022851 -2.0021797 -2.0020993 -1.4558240 -0.4357409 -0.3742808 -0.3515811 -0.2313093 -0.2085704 0.2128828 0.2555445 0.3265146 0.3281563 0.3329249 0.3404413 0.4189946 0.4262385 0.4421524 0.4426257 0.4529519 0.4642699 0.5718852 0.6223629 0.6429461 0.6630198 0.7309965 0.8237545 0.8763729 0.9066887 0.9487613 0.9876195 1.0029585 1.0868551 1.0936471 1.1016046 1.1373277 1.1728711 1.1909845 1.2163168 1.2231031 1.2589777 1.2958138 1.3041520 1.3119222 1.3822188 1.4317773 1.5418644 1.5729115 1.5940851 1.6300835 1.6581144 1.7005936 1.7078045 1.8140545 1.8797415 1.9243110 1.9740897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.76000 5024 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830902 -3.3830901 -3.3819468 -3.3819463 -3.3761824 -3.3761809 -2.0033323 -2.0033074 -2.0032042 -2.0031500 -2.0030311 -2.0030263 -2.0022926 -2.0022845 -2.0021722 -2.0020988 -1.4557168 -0.4353645 -0.3741906 -0.3527678 -0.2323768 -0.2062066 0.2124693 0.2520030 0.3287920 0.3302647 0.3310352 0.3415026 0.4205998 0.4207896 0.4432814 0.4446006 0.4512297 0.4651557 0.5728851 0.6200254 0.6395879 0.6585013 0.7278902 0.8303278 0.8725237 0.8971773 0.9580177 0.9859515 1.0076079 1.0891224 1.0970927 1.1108376 1.1401014 1.1808217 1.1926233 1.2230878 1.2231787 1.2548258 1.2955900 1.3050952 1.3140769 1.3834991 1.4206662 1.5521182 1.5747614 1.5917259 1.6058239 1.6476686 1.7018560 1.7218803 1.8057505 1.8827187 1.9273362 1.9848394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 0.76000 5025 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834277 -3.3831238 -3.3819154 -3.3816115 -3.3762136 -3.3761485 -2.0033235 -2.0032993 -2.0032057 -2.0031632 -2.0030426 -2.0030369 -2.0022927 -2.0022873 -2.0021876 -2.0020983 -1.4556160 -0.4343349 -0.3743517 -0.3544691 -0.2332804 -0.2040393 0.2132035 0.2484627 0.3278199 0.3312443 0.3327182 0.3423752 0.4155196 0.4209049 0.4454221 0.4468448 0.4503075 0.4663395 0.5714827 0.6186394 0.6343995 0.6527603 0.7259224 0.8405004 0.8667268 0.8931116 0.9679731 0.9802010 1.0155464 1.0797984 1.1080109 1.1224240 1.1418415 1.1919840 1.1935881 1.2220031 1.2267148 1.2490376 1.2932336 1.3015459 1.3206748 1.3958555 1.4072224 1.5480285 1.5581738 1.5900154 1.6178716 1.6293407 1.7048171 1.7431674 1.7988400 1.8844503 1.9304547 1.9887218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.76000 5026 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837530 -3.3831557 -3.3818847 -3.3812895 -3.3762446 -3.3761171 -2.0033301 -2.0032981 -2.0032071 -2.0031584 -2.0030407 -2.0030248 -2.0022932 -2.0022779 -2.0021856 -2.0020955 -1.4555227 -0.4326718 -0.3747389 -0.3566665 -0.2339479 -0.2021846 0.2151440 0.2451157 0.3255891 0.3320766 0.3347447 0.3430724 0.4107518 0.4202702 0.4457381 0.4489563 0.4527520 0.4677678 0.5677792 0.6169354 0.6273125 0.6480029 0.7251298 0.8516084 0.8617276 0.8947540 0.9689187 0.9818915 1.0241684 1.0712804 1.1191035 1.1286861 1.1479516 1.1890594 1.2066098 1.2199924 1.2252705 1.2442248 1.2872757 1.3000276 1.3311549 1.3917177 1.4163783 1.5314564 1.5410068 1.5901009 1.6101450 1.6476781 1.7074637 1.7641091 1.7941048 1.8871102 1.9321333 1.9861163 1.9930272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.76000 5027 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840598 -3.3831862 -3.3818560 -3.3809873 -3.3762743 -3.3760868 -2.0033458 -2.0032968 -2.0032096 -2.0031700 -2.0030371 -2.0030165 -2.0023067 -2.0022815 -2.0021764 -2.0020918 -1.4554378 -0.4304065 -0.3753104 -0.3593396 -0.2343800 -0.2006777 0.2182725 0.2421184 0.3235416 0.3310496 0.3372822 0.3435829 0.4063985 0.4193669 0.4444755 0.4512141 0.4572682 0.4693969 0.5627139 0.6100537 0.6229314 0.6443189 0.7257899 0.8517333 0.8712519 0.8996090 0.9610386 0.9907915 1.0319336 1.0663318 1.1274174 1.1311527 1.1588978 1.1830424 1.2083042 1.2191187 1.2236654 1.2441499 1.2810680 1.3000800 1.3412067 1.3788147 1.4396088 1.5058830 1.5330300 1.5938007 1.5949895 1.6763267 1.7101133 1.7813211 1.7924819 1.8916309 1.9300764 1.9686789 1.9853930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.76000 5028 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843430 -3.3832143 -3.3818295 -3.3807082 -3.3763018 -3.3760591 -2.0033381 -2.0033001 -2.0032121 -2.0031692 -2.0030251 -2.0030084 -2.0023147 -2.0022851 -2.0021755 -2.0020966 -1.4553622 -0.4275814 -0.3760123 -0.3624610 -0.2346143 -0.1995045 0.2224811 0.2396018 0.3216707 0.3288166 0.3397128 0.3438958 0.4024828 0.4185169 0.4429919 0.4535606 0.4619459 0.4711680 0.5574052 0.5989994 0.6205200 0.6410592 0.7283107 0.8495169 0.8863227 0.9064305 0.9535034 0.9970714 1.0386624 1.0664518 1.1259571 1.1413829 1.1636973 1.1795484 1.1996706 1.2153876 1.2302452 1.2469095 1.2766204 1.3004345 1.3381291 1.3808331 1.4588831 1.4880198 1.5246926 1.5817466 1.6040100 1.6944066 1.7191448 1.7915574 1.7973972 1.8973110 1.9232056 1.9471671 1.9710266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.76000 5029 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845984 -3.3832397 -3.3818057 -3.3804571 -3.3763264 -3.3760341 -2.0033632 -2.0033009 -2.0032132 -2.0031652 -2.0030408 -2.0030040 -2.0023220 -2.0022825 -2.0021798 -2.0020954 -1.4552963 -0.4242527 -0.3767848 -0.3659933 -0.2347044 -0.1986239 0.2274900 0.2377535 0.3197654 0.3259469 0.3412911 0.3445019 0.3990175 0.4178827 0.4414661 0.4558753 0.4661760 0.4730087 0.5527892 0.5875078 0.6165029 0.6381511 0.7329710 0.8491458 0.8989220 0.9162067 0.9487524 0.9993449 1.0455207 1.0696955 1.1243606 1.1473024 1.1570508 1.1859867 1.1919451 1.2110479 1.2329323 1.2514834 1.2744062 1.3005939 1.3235915 1.3934041 1.4560805 1.4951657 1.5180677 1.5747859 1.6170256 1.6958921 1.7364866 1.7972477 1.8086975 1.8967945 1.9146825 1.9254827 1.9493114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1258.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.62000 0.76000 5030 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848229 -3.3832617 -3.3817849 -3.3802368 -3.3763475 -3.3760126 -2.0033600 -2.0032982 -2.0032110 -2.0031681 -2.0030494 -2.0029982 -2.0023090 -2.0022874 -2.0021855 -2.0020947 -1.4552404 -0.4204911 -0.3775685 -0.3698823 -0.2347041 -0.1979827 0.2321133 0.2375527 0.3171633 0.3233891 0.3411620 0.3461490 0.3960156 0.4175515 0.4398679 0.4580783 0.4696066 0.4748344 0.5495953 0.5768501 0.6101891 0.6357502 0.7397147 0.8490657 0.9059888 0.9291339 0.9498603 0.9994802 1.0513448 1.0725311 1.1235569 1.1396626 1.1613771 1.1825398 1.1933894 1.2076030 1.2306355 1.2578717 1.2751530 1.2990958 1.3103469 1.3968504 1.4529783 1.5023981 1.5236745 1.5737596 1.6334166 1.6922248 1.7488685 1.7999692 1.8252664 1.8810982 1.8947857 1.9200280 1.9359651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 0.76000 5031 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850116 -3.3832800 -3.3817676 -3.3800528 -3.3763656 -3.3759949 -2.0033542 -2.0033051 -2.0032051 -2.0031731 -2.0030569 -2.0029852 -2.0023201 -2.0023174 -2.0021899 -2.0020989 -1.4551946 -0.4163911 -0.3783171 -0.3740410 -0.2346598 -0.1975282 0.2331298 0.2418968 0.3132438 0.3220307 0.3400453 0.3480982 0.3935052 0.4175641 0.4381436 0.4600708 0.4720533 0.4765481 0.5482593 0.5676687 0.6021325 0.6338332 0.7481728 0.8467957 0.9115199 0.9388419 0.9593723 1.0007399 1.0503277 1.0751594 1.1224735 1.1369941 1.1613572 1.1758990 1.1928689 1.2074596 1.2267814 1.2646404 1.2784893 1.2924747 1.3056148 1.3861064 1.4561159 1.5075641 1.5361847 1.5798802 1.6509292 1.6886030 1.7550122 1.7990675 1.8367222 1.8570739 1.8780084 1.9219302 1.9307946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1183.816 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.22000 0.66000 0.76000 5032 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851612 -3.3832947 -3.3817535 -3.3799053 -3.3763793 -3.3759805 -2.0033458 -2.0033073 -2.0032000 -2.0031702 -2.0030600 -2.0029802 -2.0023183 -2.0023079 -2.0021896 -2.0020945 -1.4551591 -0.4120878 -0.3792057 -0.3781233 -0.2346034 -0.1972153 0.2326994 0.2481623 0.3084954 0.3216581 0.3385415 0.3498235 0.3915195 0.4179180 0.4363104 0.4617568 0.4735418 0.4780751 0.5487251 0.5606075 0.5932140 0.6323204 0.7577668 0.8410357 0.9191655 0.9451308 0.9708995 1.0070678 1.0398534 1.0798065 1.1213486 1.1416672 1.1496566 1.1718003 1.1927610 1.2049721 1.2270865 1.2691660 1.2848699 1.2866320 1.3055892 1.3705733 1.4534858 1.5226539 1.5440006 1.5936856 1.6619746 1.6927776 1.7565171 1.7954867 1.8265752 1.8302999 1.8837153 1.9219302 1.9344690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.76000 5033 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852698 -3.3833054 -3.3817437 -3.3797995 -3.3763903 -3.3759700 -2.0033587 -2.0033046 -2.0032031 -2.0031756 -2.0030794 -2.0029864 -2.0023231 -2.0023081 -2.0021975 -2.0020965 -1.4551338 -0.4078184 -0.3828197 -0.3792779 -0.2345548 -0.1970118 0.2322957 0.2541903 0.3037359 0.3218185 0.3369963 0.3511455 0.3900793 0.4185174 0.4345213 0.4630400 0.4742701 0.4792968 0.5494182 0.5573507 0.5842402 0.6311978 0.7676526 0.8328268 0.9282427 0.9516848 0.9771474 1.0135238 1.0326124 1.0840246 1.1201268 1.1300804 1.1515816 1.1672245 1.1927383 1.2001920 1.2302517 1.2688338 1.2857422 1.2934129 1.3061862 1.3550561 1.4475139 1.5398804 1.5482160 1.6120503 1.6616903 1.7075569 1.7530083 1.7894820 1.8084600 1.8098263 1.8905329 1.9222890 1.9427954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 0.76000 5034 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853355 -3.3833116 -3.3817370 -3.3797350 -3.3763960 -3.3759638 -2.0033550 -2.0032942 -2.0031911 -2.0031735 -2.0030743 -2.0029638 -2.0023347 -2.0022986 -2.0021939 -2.0020881 -1.4551186 -0.4041327 -0.3864829 -0.3796083 -0.2345236 -0.1968965 0.2320581 0.2587994 0.2999512 0.3221527 0.3357932 0.3519778 0.3892101 0.4191332 0.4331249 0.4638473 0.4745737 0.4800972 0.5481434 0.5597547 0.5760538 0.6305037 0.7762135 0.8248150 0.9350013 0.9608961 0.9798461 1.0004506 1.0494592 1.0842680 1.1074302 1.1235220 1.1601509 1.1642343 1.1876166 1.1997525 1.2337915 1.2666109 1.2875967 1.3017282 1.3076388 1.3420454 1.4425378 1.5485656 1.5543004 1.6301959 1.6593276 1.7175294 1.7490923 1.7835499 1.7949324 1.7974242 1.8930042 1.9257238 1.9452321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.76000 5035 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853576 -3.3833138 -3.3817348 -3.3797133 -3.3763980 -3.3759613 -2.0033489 -2.0032933 -2.0031887 -2.0031772 -2.0030729 -2.0029535 -2.0023502 -2.0022880 -2.0021955 -2.0020803 -1.4551135 -0.4024531 -0.3881597 -0.3797153 -0.2345129 -0.1968594 0.2319827 0.2605991 0.2984362 0.3223192 0.3353288 0.3522602 0.3889211 0.4194042 0.4325791 0.4641212 0.4746499 0.4803780 0.5473378 0.5629124 0.5713228 0.6302677 0.7800120 0.8211221 0.9371964 0.9679315 0.9825212 0.9890896 1.0692172 1.0728907 1.0996691 1.1234279 1.1615221 1.1665095 1.1833935 1.2002745 1.2351907 1.2653709 1.2885354 1.3047044 1.3097512 1.3358540 1.4406466 1.5495827 1.5585230 1.6385225 1.6589422 1.7160289 1.7522640 1.7791682 1.7896314 1.7939038 1.8935127 1.9286282 1.9432709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42000 0.78000 5036 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831823 -3.3830936 -3.3819378 -3.3818500 -3.3763168 -3.3760491 -2.0033263 -2.0033080 -2.0032023 -2.0031617 -2.0030820 -2.0030339 -2.0023011 -2.0022746 -2.0021753 -2.0021083 -1.4561844 -0.4330308 -0.3760001 -0.3510120 -0.2297597 -0.2139870 0.2193096 0.2653006 0.3163288 0.3211770 0.3336006 0.3433410 0.4072724 0.4401500 0.4423939 0.4475748 0.4572065 0.4640539 0.5621842 0.6278621 0.6530939 0.6566919 0.7467409 0.8271952 0.8940170 0.9150855 0.9475038 0.9783414 0.9931507 1.0671399 1.0808645 1.0855190 1.1323153 1.1529521 1.1828554 1.2055724 1.2204653 1.2674797 1.2940042 1.2989120 1.3082789 1.3993035 1.4548330 1.4891986 1.5758150 1.6039991 1.6345258 1.6979311 1.7163932 1.7647412 1.8410631 1.8431067 1.9106700 1.9560813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1195.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.44000 0.78000 5037 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827908 -3.3822425 -3.3818558 -3.3762835 -3.3760818 -2.0033261 -2.0033160 -2.0032053 -2.0031670 -2.0030690 -2.0030333 -2.0023019 -2.0022803 -2.0021778 -2.0021079 -1.4560331 -0.4344238 -0.3751269 -0.3510699 -0.2291044 -0.2132253 0.2164042 0.2621673 0.3202300 0.3230738 0.3344246 0.3416489 0.4114481 0.4355842 0.4420288 0.4450789 0.4557601 0.4636757 0.5647004 0.6267364 0.6501312 0.6591779 0.7409842 0.8249848 0.8878109 0.9159626 0.9451246 0.9821423 0.9987629 1.0706422 1.0823799 1.0942848 1.1313050 1.1628890 1.1865872 1.2040494 1.2218316 1.2655150 1.2949069 1.3008779 1.3086054 1.3997424 1.4470208 1.5003055 1.5901678 1.5954890 1.6350043 1.6906934 1.7017293 1.7382035 1.8302670 1.8551548 1.9178277 1.9580691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 624.729 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.46000 0.78000 5038 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832097 -3.3825874 -3.3824467 -3.3818254 -3.3762490 -3.3761149 -2.0033243 -2.0033116 -2.0032035 -2.0031544 -2.0030551 -2.0030324 -2.0022974 -2.0022822 -2.0021777 -2.0021036 -1.4558831 -0.4351648 -0.3744701 -0.3516744 -0.2295850 -0.2112376 0.2141444 0.2584890 0.3235290 0.3257899 0.3334851 0.3417008 0.4149746 0.4297007 0.4433428 0.4436786 0.4538743 0.4637511 0.5671304 0.6243065 0.6472188 0.6585897 0.7360956 0.8259898 0.8830534 0.9089689 0.9497307 0.9853884 1.0027042 1.0768978 1.0883300 1.1000210 1.1294619 1.1706931 1.1895710 1.2094842 1.2227287 1.2631917 1.2953963 1.3031314 1.3110204 1.3936509 1.4381153 1.5194298 1.5852323 1.5941725 1.6452263 1.6655314 1.7047085 1.7155049 1.8199318 1.8632616 1.9222683 1.9684376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.78000 5039 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832438 -3.3829347 -3.3821014 -3.3817937 -3.3762151 -3.3761480 -2.0033258 -2.0033140 -2.0032006 -2.0031509 -2.0030367 -2.0030333 -2.0022957 -2.0022845 -2.0021763 -2.0020979 -1.4557370 -0.4352469 -0.3740578 -0.3528036 -0.2305177 -0.2087594 0.2127841 0.2545104 0.3261907 0.3288604 0.3315755 0.3426355 0.4173337 0.4240627 0.4436883 0.4449951 0.4518140 0.4642219 0.5685222 0.6217466 0.6440549 0.6544765 0.7323628 0.8306622 0.8784954 0.9003102 0.9590373 0.9846063 1.0080209 1.0859858 1.0946416 1.0998175 1.1317527 1.1773849 1.1922307 1.2175030 1.2229643 1.2599343 1.2956315 1.3046381 1.3144013 1.3900168 1.4268285 1.5411238 1.5807789 1.5893543 1.6319633 1.6587873 1.7032128 1.7102054 1.8107396 1.8684176 1.9253003 1.9806288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.78000 5040 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832781 -3.3832769 -3.3817619 -3.3817617 -3.3761812 -3.3761810 -2.0033273 -2.0033124 -2.0032013 -2.0031641 -2.0030319 -2.0030258 -2.0022943 -2.0022865 -2.0021815 -2.0020990 -1.4555969 -0.4346729 -0.3738996 -0.3544376 -0.2314584 -0.2062880 0.2125044 0.2504760 0.3286248 0.3291511 0.3317735 0.3436291 0.4181984 0.4188386 0.4451496 0.4467943 0.4501085 0.4650430 0.5679750 0.6199258 0.6390909 0.6487720 0.7298073 0.8387747 0.8714345 0.8969623 0.9701445 0.9796665 1.0160101 1.0862965 1.0964808 1.1113121 1.1329974 1.1884484 1.1931792 1.2224047 1.2235092 1.2556973 1.2948456 1.3026942 1.3198324 1.3956614 1.4133375 1.5535159 1.5766304 1.5934901 1.6075009 1.6483166 1.7064650 1.7207229 1.8030843 1.8723320 1.9282715 1.9878049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.78000 5041 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836098 -3.3833108 -3.3817310 -3.3814331 -3.3762126 -3.3761494 -2.0033449 -2.0033046 -2.0032084 -2.0031638 -2.0030394 -2.0030272 -2.0022956 -2.0022870 -2.0021858 -2.0021038 -1.4554649 -0.4334569 -0.3739851 -0.3565551 -0.2322151 -0.2040663 0.2134142 0.2465938 0.3269933 0.3308445 0.3335972 0.3444681 0.4138731 0.4180851 0.4456342 0.4486150 0.4510504 0.4661650 0.5651975 0.6184403 0.6308685 0.6444274 0.7284317 0.8492759 0.8635410 0.8993445 0.9723064 0.9824651 1.0247447 1.0769607 1.1074333 1.1197258 1.1365707 1.1921255 1.2016872 1.2212522 1.2248292 1.2512562 1.2907531 1.3004613 1.3291074 1.3966908 1.4121900 1.5514033 1.5598834 1.5933823 1.6189791 1.6306599 1.7101512 1.7382379 1.7974870 1.8764334 1.9302227 1.9890236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1108.145 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.54000 0.78000 5042 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839261 -3.3833424 -3.3817015 -3.3811199 -3.3762428 -3.3761180 -2.0033331 -2.0033003 -2.0032040 -2.0031643 -2.0030266 -2.0030175 -2.0022916 -2.0022771 -2.0021812 -2.0020923 -1.4553426 -0.4316232 -0.3742856 -0.3591344 -0.2327318 -0.2021944 0.2155492 0.2430294 0.3249890 0.3316844 0.3354390 0.3451181 0.4094334 0.4173228 0.4441380 0.4504718 0.4550112 0.4675526 0.5607417 0.6132543 0.6239373 0.6411342 0.7284453 0.8539374 0.8654084 0.9047945 0.9651829 0.9934714 1.0323737 1.0703342 1.1167230 1.1222067 1.1474607 1.1881876 1.2099049 1.2194647 1.2234931 1.2494902 1.2844489 1.3002822 1.3403336 1.3816605 1.4334961 1.5343062 1.5462936 1.5930417 1.6127261 1.6487840 1.7114413 1.7567134 1.7941836 1.8815815 1.9298275 1.9830715 1.9899859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.78000 5043 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842222 -3.3833720 -3.3816741 -3.3808295 -3.3762716 -3.3760886 -2.0033327 -2.0033011 -2.0032052 -2.0031678 -2.0030183 -2.0030092 -2.0023123 -2.0022874 -2.0021736 -2.0020971 -1.4552313 -0.4292074 -0.3747576 -0.3621501 -0.2330205 -0.2006945 0.2188681 0.2399031 0.3231455 0.3306835 0.3377391 0.3455194 0.4054250 0.4164228 0.4423308 0.4524663 0.4595846 0.4691376 0.5555660 0.6022471 0.6209751 0.6380087 0.7302703 0.8511449 0.8790352 0.9117325 0.9585530 1.0016317 1.0381589 1.0689812 1.1162028 1.1318241 1.1586078 1.1814941 1.2051808 1.2174152 1.2272863 1.2507720 1.2791132 1.3009756 1.3434660 1.3766727 1.4563281 1.5114968 1.5389252 1.5944323 1.6012903 1.6774835 1.7117355 1.7730986 1.7933243 1.8876586 1.9258629 1.9623149 1.9791577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 765.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.78000 5044 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844927 -3.3833989 -3.3816491 -3.3805637 -3.3762975 -3.3760625 -2.0033515 -2.0033034 -2.0032144 -2.0031703 -2.0030215 -2.0030046 -2.0023201 -2.0022855 -2.0021744 -2.0020954 -1.4551322 -0.4262570 -0.3753476 -0.3655686 -0.2331258 -0.1995434 0.2232339 0.2373165 0.3214135 0.3284601 0.3399882 0.3456827 0.4018764 0.4156306 0.4405350 0.4545054 0.4639997 0.4708581 0.5506237 0.5901031 0.6172731 0.6350010 0.7342912 0.8504806 0.8931968 0.9196632 0.9536645 1.0045150 1.0443112 1.0722607 1.1141558 1.1417782 1.1595061 1.1808256 1.1978862 1.2138627 1.2304234 1.2542764 1.2761009 1.3015114 1.3305559 1.3888615 1.4699861 1.5005532 1.5322542 1.5854142 1.6086286 1.6950072 1.7188281 1.7862302 1.7961268 1.8924902 1.9180652 1.9404555 1.9562710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.090 93.354 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.60000 0.78000 5045 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847333 -3.3834229 -3.3816273 -3.3803275 -3.3763204 -3.3760391 -2.0033611 -2.0033135 -2.0032119 -2.0031724 -2.0030395 -2.0030001 -2.0023145 -2.0022837 -2.0021801 -2.0020927 -1.4550461 -0.4228331 -0.3759986 -0.3693448 -0.2331043 -0.1986929 0.2282899 0.2354739 0.3195001 0.3257382 0.3415508 0.3459706 0.3987895 0.4150700 0.4387550 0.4565110 0.4678248 0.4726355 0.5466990 0.5785521 0.6114169 0.6323306 0.7405670 0.8513596 0.9043850 0.9296902 0.9519962 1.0034761 1.0514845 1.0765221 1.1125549 1.1426234 1.1577028 1.1863741 1.1926095 1.2097643 1.2291851 1.2596036 1.2757922 1.3015832 1.3152729 1.4002977 1.4655568 1.5081519 1.5318411 1.5798385 1.6213468 1.6945541 1.7366599 1.7915729 1.8083159 1.8885072 1.9058664 1.9220360 1.9364915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.62000 0.78000 5046 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849400 -3.3834431 -3.3816082 -3.3801250 -3.3763398 -3.3760192 -2.0033615 -2.0033126 -2.0032065 -2.0031729 -2.0030460 -2.0029767 -2.0023121 -2.0022901 -2.0021842 -2.0020911 -1.4549736 -0.4190140 -0.3766658 -0.3734040 -0.2330117 -0.1980861 0.2318150 0.2363189 0.3167150 0.3235374 0.3416934 0.3470387 0.3961709 0.4148079 0.4369386 0.4584122 0.4707980 0.4743649 0.5443555 0.5682971 0.6037231 0.6300612 0.7487780 0.8516416 0.9113975 0.9417439 0.9548894 1.0025249 1.0551044 1.0799442 1.1110076 1.1376720 1.1615451 1.1828026 1.1936739 1.2073892 1.2249418 1.2663950 1.2783672 1.2972489 1.3071605 1.3985135 1.4651090 1.5116868 1.5432972 1.5807670 1.6369219 1.6902875 1.7503265 1.7923270 1.8256696 1.8705533 1.8843976 1.9169845 1.9284891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.78000 5047 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851099 -3.3834600 -3.3815928 -3.3799594 -3.3763560 -3.3760032 -2.0033505 -2.0033197 -2.0032036 -2.0031774 -2.0030541 -2.0029817 -2.0023225 -2.0023113 -2.0021886 -2.0020960 -1.4549153 -0.4149066 -0.3779662 -0.3769866 -0.2328944 -0.1976677 0.2314778 0.2417753 0.3127625 0.3224549 0.3407564 0.3485686 0.3940416 0.4148589 0.4350698 0.4601099 0.4728355 0.4759317 0.5437902 0.5598759 0.5950182 0.6281703 0.7583437 0.8491122 0.9179255 0.9502449 0.9633438 1.0052948 1.0495675 1.0842889 1.1093399 1.1393357 1.1559728 1.1785458 1.1929242 1.2060720 1.2235928 1.2721925 1.2832692 1.2892584 1.3069835 1.3859611 1.4646978 1.5209493 1.5531368 1.5902483 1.6520065 1.6884116 1.7572745 1.7908019 1.8335294 1.8447918 1.8742991 1.9149797 1.9289528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.66000 0.78000 5048 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834728 -3.3815802 -3.3798327 -3.3763677 -3.3759906 -2.0033557 -2.0032998 -2.0031992 -2.0031641 -2.0030501 -2.0029781 -2.0023201 -2.0023069 -2.0021815 -2.0020869 -1.4548713 -0.4106762 -0.3821498 -0.3776441 -0.2327846 -0.1973913 0.2308075 0.2477284 0.3083365 0.3221593 0.3394550 0.3499764 0.3924241 0.4151866 0.4332356 0.4615061 0.4740341 0.4772555 0.5443719 0.5542120 0.5861623 0.6266804 0.7685002 0.8433194 0.9262080 0.9556936 0.9716014 1.0128491 1.0389339 1.0890899 1.1087751 1.1399141 1.1462976 1.1754473 1.1931693 1.2021200 1.2271179 1.2729090 1.2864842 1.2914954 1.3087859 1.3706289 1.4593884 1.5368565 1.5576568 1.6065488 1.6591868 1.6961196 1.7585268 1.7873834 1.8192379 1.8220509 1.8819384 1.9153289 1.9346374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.78000 5049 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853263 -3.3834812 -3.3815720 -3.3797475 -3.3763762 -3.3759820 -2.0033515 -2.0032993 -2.0031896 -2.0031715 -2.0030492 -2.0029615 -2.0023340 -2.0022983 -2.0021815 -2.0020875 -1.4548419 -0.4066562 -0.3862333 -0.3780022 -0.2327031 -0.1972239 0.2303535 0.2527878 0.3043581 0.3222392 0.3382484 0.3510043 0.3913365 0.4156500 0.4316637 0.4625015 0.4746151 0.4782402 0.5438647 0.5532957 0.5780342 0.6256442 0.7780427 0.8359604 0.9343146 0.9622948 0.9760194 1.0097582 1.0430159 1.0908945 1.1089273 1.1209665 1.1549613 1.1721792 1.1900328 1.2005974 1.2315737 1.2696769 1.2882858 1.3006320 1.3107364 1.3562870 1.4532352 1.5514248 1.5597959 1.6236693 1.6603661 1.7095083 1.7545593 1.7836091 1.8013322 1.8051841 1.8887370 1.9180044 1.9416927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.78000 5050 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853705 -3.3834857 -3.3815678 -3.3797049 -3.3763804 -3.3759776 -2.0033563 -2.0032985 -2.0031876 -2.0031773 -2.0030659 -2.0029499 -2.0023525 -2.0022980 -2.0021933 -2.0020810 -1.4548271 -0.4037382 -0.3891852 -0.3781839 -0.2326604 -0.1971452 0.2301336 0.2558107 0.3018957 0.3223831 0.3375152 0.3515421 0.3907865 0.4160001 0.4307194 0.4630193 0.4748284 0.4787747 0.5425460 0.5556168 0.5721837 0.6251100 0.7845771 0.8302690 0.9388324 0.9706181 0.9790979 0.9961428 1.0619755 1.0822265 1.1090793 1.1094033 1.1622691 1.1697900 1.1846852 1.2012956 1.2340923 1.2670322 1.2897783 1.3081051 1.3118680 1.3462923 1.4493624 1.5592516 1.5612766 1.6340920 1.6634246 1.7146441 1.7529291 1.7812615 1.7904693 1.7946133 1.8913067 1.9215451 1.9434891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.40000 0.80000 5051 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833308 -3.3832453 -3.3817845 -3.3816998 -3.3763498 -3.3760170 -2.0033250 -2.0033045 -2.0032017 -2.0031622 -2.0030873 -2.0030322 -2.0022988 -2.0022716 -2.0021728 -2.0021103 -1.4563524 -0.4311282 -0.3770182 -0.3512584 -0.2314294 -0.2138938 0.2225642 0.2691756 0.3114205 0.3195991 0.3320057 0.3458784 0.4029978 0.4409029 0.4469054 0.4505380 0.4583589 0.4647944 0.5590671 0.6280557 0.6529690 0.6572278 0.7527767 0.8315146 0.9030250 0.9097236 0.9507818 0.9747590 0.9911785 1.0638257 1.0715206 1.0867027 1.1224680 1.1443587 1.1763617 1.2119929 1.2186088 1.2705836 1.2930807 1.2965553 1.3089755 1.3890327 1.4655215 1.4904166 1.5547161 1.6192096 1.6409369 1.6971889 1.7331594 1.7922927 1.8251915 1.8473336 1.9073833 1.9552712 1.9992966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.80000 5052 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833273 -3.3829460 -3.3820854 -3.3817050 -3.3763169 -3.3760492 -2.0033250 -2.0033103 -2.0032045 -2.0031652 -2.0030738 -2.0030301 -2.0022990 -2.0022740 -2.0021752 -2.0021097 -1.4561668 -0.4329532 -0.3758937 -0.3512697 -0.2290460 -0.2146714 0.2191162 0.2659071 0.3155336 0.3213415 0.3332852 0.3439722 0.4071535 0.4380470 0.4445650 0.4477026 0.4569283 0.4639843 0.5609047 0.6281327 0.6523465 0.6562685 0.7471243 0.8289520 0.8960666 0.9139098 0.9472678 0.9792624 0.9964599 1.0652032 1.0737572 1.0931730 1.1229352 1.1564484 1.1829780 1.2052499 1.2204960 1.2690405 1.2941403 1.2989531 1.3085781 1.4004065 1.4556647 1.4910665 1.5739292 1.6098445 1.6352422 1.6976632 1.7188701 1.7637884 1.8362044 1.8380680 1.9135826 1.9559008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.44000 0.80000 5053 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833596 -3.3826038 -3.3824297 -3.3816753 -3.3762828 -3.3760819 -2.0033247 -2.0033148 -2.0032039 -2.0031554 -2.0030666 -2.0030318 -2.0022974 -2.0022803 -2.0021755 -2.0021070 -1.4559803 -0.4341409 -0.3749515 -0.3518275 -0.2282511 -0.2137468 0.2161149 0.2619235 0.3195296 0.3237519 0.3333191 0.3433937 0.4108633 0.4326860 0.4450232 0.4456870 0.4549738 0.4635772 0.5630212 0.6261651 0.6496562 0.6554673 0.7419422 0.8288665 0.8905547 0.9105231 0.9498835 0.9823207 1.0019803 1.0680403 1.0796439 1.1000288 1.1213416 1.1691929 1.1873291 1.2047210 1.2217319 1.2671966 1.2947548 1.3016193 1.3103762 1.4020294 1.4451415 1.5007000 1.5851044 1.6020266 1.6370312 1.6885708 1.7105492 1.7366707 1.8261907 1.8461941 1.9195729 1.9637251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.46000 0.80000 5054 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833946 -3.3827771 -3.3822586 -3.3816431 -3.3762481 -3.3761157 -2.0033252 -2.0033158 -2.0032025 -2.0031677 -2.0030535 -2.0030328 -2.0022990 -2.0022833 -2.0021842 -2.0021062 -1.4557960 -0.4346774 -0.3742311 -0.3529054 -0.2286606 -0.2115564 0.2138633 0.2575233 0.3229027 0.3267898 0.3322183 0.3439163 0.4137102 0.4271140 0.4448020 0.4461780 0.4526935 0.4635977 0.5645752 0.6235372 0.6469079 0.6515075 0.7376973 0.8317244 0.8852677 0.9034550 0.9588750 0.9821477 1.0079203 1.0749474 1.0894306 1.0969826 1.1254977 1.1765239 1.1907575 1.2111717 1.2224069 1.2647415 1.2952599 1.3034383 1.3140777 1.3982220 1.4334799 1.5192094 1.5855313 1.5955043 1.6469142 1.6663169 1.7106272 1.7161012 1.8161046 1.8528737 1.9236282 1.9757869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.80000 5055 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834291 -3.3831235 -3.3819151 -3.3816109 -3.3762143 -3.3761485 -2.0033282 -2.0033134 -2.0031990 -2.0031651 -2.0030330 -2.0030268 -2.0022921 -2.0022838 -2.0021844 -2.0021001 -1.4556170 -0.4345602 -0.3737558 -0.3544781 -0.2294973 -0.2089333 0.2125914 0.2529899 0.3257037 0.3294016 0.3311023 0.3448521 0.4153159 0.4217978 0.4453858 0.4474899 0.4504799 0.4640156 0.5646614 0.6213039 0.6436624 0.6446457 0.7345795 0.8376304 0.8769971 0.9011613 0.9705411 0.9781654 1.0160780 1.0843052 1.0893636 1.1015131 1.1275910 1.1854200 1.1931978 1.2187208 1.2226382 1.2615520 1.2953191 1.3036655 1.3195102 1.3984284 1.4197123 1.5410879 1.5818284 1.5915898 1.6341294 1.6598535 1.7014381 1.7170428 1.8077126 1.8586733 1.9267292 1.9849282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 638.023 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.50000 0.80000 5056 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834628 -3.3834615 -3.3815802 -3.3815800 -3.3761808 -3.3761807 -2.0033290 -2.0033142 -2.0031997 -2.0031643 -2.0030240 -2.0030178 -2.0022925 -2.0022858 -2.0021796 -2.0020970 -1.4554459 -0.4337969 -0.3735304 -0.3565221 -0.2303087 -0.2063857 0.2124564 0.2485597 0.3275835 0.3289952 0.3328686 0.3457818 0.4155532 0.4169825 0.4458440 0.4489550 0.4499936 0.4647975 0.5627321 0.6195626 0.6342596 0.6415029 0.7326298 0.8461976 0.8675131 0.9042495 0.9722380 0.9832596 1.0252299 1.0802107 1.0957172 1.1125993 1.1277158 1.1935535 1.1975021 1.2217744 1.2233631 1.2580234 1.2934256 1.3013245 1.3276649 1.4017702 1.4103859 1.5556090 1.5759578 1.5981249 1.6100259 1.6495426 1.7088673 1.7204590 1.8013881 1.8645106 1.9290161 1.9886361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.80000 5057 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837872 -3.3834960 -3.3815499 -3.3812588 -3.3762118 -3.3761491 -2.0033419 -2.0033127 -2.0032059 -2.0031664 -2.0030232 -2.0030205 -2.0022916 -2.0022827 -2.0021808 -2.0020983 -1.4552850 -0.4324057 -0.3735406 -0.3590133 -0.2309209 -0.2041390 0.2135433 0.2444136 0.3262768 0.3305463 0.3346365 0.3465681 0.4121902 0.4153508 0.4441461 0.4503580 0.4531003 0.4658977 0.5589628 0.6155593 0.6255059 0.6385066 0.7320106 0.8546576 0.8623649 0.9100635 0.9660562 0.9958381 1.0334592 1.0729525 1.1063767 1.1153502 1.1357705 1.1917591 1.2079424 1.2202234 1.2236847 1.2555867 1.2879064 1.3006166 1.3387079 1.3861680 1.4273854 1.5543564 1.5634738 1.5960753 1.6210544 1.6327144 1.7148995 1.7317552 1.7973509 1.8709609 1.9290857 1.9882101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.54000 0.80000 5058 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840947 -3.3835261 -3.3815220 -3.3809564 -3.3762409 -3.3761189 -2.0033344 -2.0033156 -2.0032030 -2.0031736 -2.0030192 -2.0030121 -2.0023040 -2.0022822 -2.0021829 -2.0020925 -1.4551364 -0.4304155 -0.3737549 -0.3619264 -0.2312941 -0.2022760 0.2158643 0.2406846 0.3245732 0.3312616 0.3363173 0.3471377 0.4081458 0.4144804 0.4419928 0.4519244 0.4573453 0.4672689 0.5540888 0.6052011 0.6216783 0.6353254 0.7331224 0.8530627 0.8722706 0.9169068 0.9605688 1.0065741 1.0388840 1.0701343 1.1087454 1.1218427 1.1482561 1.1867150 1.2088346 1.2184385 1.2254717 1.2555493 1.2820379 1.3011479 1.3469399 1.3749822 1.4498104 1.5377149 1.5530572 1.5946328 1.6163862 1.6502816 1.7138814 1.7485526 1.7955834 1.8779851 1.9262365 1.9784141 1.9853784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 0.80000 5059 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843784 -3.3835546 -3.3814961 -3.3806783 -3.3762682 -3.3760916 -2.0033359 -2.0033179 -2.0032064 -2.0031743 -2.0030160 -2.0030054 -2.0023121 -2.0022895 -2.0021859 -2.0021009 -1.4550018 -0.4278663 -0.3741285 -0.3652311 -0.2314508 -0.2008052 0.2193513 0.2374627 0.3229446 0.3302756 0.3383489 0.3474327 0.4045374 0.4135935 0.4398832 0.4535782 0.4617519 0.4688338 0.5489994 0.5927276 0.6182129 0.6321143 0.7364292 0.8518319 0.8860899 0.9236318 0.9567627 1.0119555 1.0433826 1.0727918 1.1062221 1.1330552 1.1575563 1.1801509 1.2032014 1.2159367 1.2285038 1.2579476 1.2781359 1.3020743 1.3374459 1.3835056 1.4712055 1.5186791 1.5466751 1.5947691 1.6074242 1.6786830 1.7116675 1.7641311 1.7964184 1.8845808 1.9198597 1.9570258 1.9665435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.58000 0.80000 5060 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846350 -3.3835801 -3.3814728 -3.3804272 -3.3762926 -3.3760661 -2.0033652 -2.0033128 -2.0032024 -2.0031719 -2.0030232 -2.0030017 -2.0023207 -2.0022866 -2.0021759 -2.0020941 -1.4548827 -0.4248105 -0.3746097 -0.3688882 -0.2314420 -0.1996937 0.2238350 0.2348220 0.3213322 0.3281048 0.3403447 0.3475051 0.4013918 0.4128542 0.4378681 0.4552858 0.4658164 0.4705311 0.5445053 0.5805027 0.6128233 0.6291356 0.7421299 0.8528471 0.8995107 0.9301500 0.9556381 1.0107644 1.0506927 1.0775745 1.1044848 1.1411610 1.1567951 1.1821002 1.1975311 1.2123226 1.2278247 1.2623570 1.2770381 1.3031529 1.3213082 1.3985375 1.4795298 1.5135828 1.5432855 1.5888134 1.6126965 1.6943429 1.7185764 1.7760433 1.8013898 1.8876062 1.9104118 1.9348165 1.9431697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 772.006 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.80000 5061 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3836025 -3.3814522 -3.3802072 -3.3763138 -3.3760444 -2.0033737 -2.0033176 -2.0032075 -2.0031752 -2.0030253 -2.0029631 -2.0023000 -2.0022882 -2.0021753 -2.0020842 -1.4547802 -0.4213148 -0.3751570 -0.3728327 -0.2313272 -0.1988869 0.2288224 0.2330368 0.3193823 0.3255794 0.3417456 0.3476617 0.3987087 0.4123571 0.4358999 0.4569863 0.4691788 0.4722786 0.5412535 0.5693216 0.6055438 0.6265058 0.7499899 0.8546148 0.9097225 0.9386465 0.9572811 1.0077137 1.0573866 1.0818230 1.1031606 1.1391088 1.1591347 1.1863213 1.1940054 1.2085244 1.2236776 1.2684272 1.2787837 1.3018025 1.3092565 1.4058935 1.4763331 1.5182127 1.5496586 1.5854112 1.6243352 1.6922552 1.7376171 1.7822901 1.8129138 1.8802099 1.8952656 1.9156518 1.9310190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 0.80000 5062 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850474 -3.3836214 -3.3814348 -3.3800237 -3.3763313 -3.3760259 -2.0033553 -2.0033083 -2.0032003 -2.0031690 -2.0030425 -2.0029722 -2.0023216 -2.0023171 -2.0021831 -2.0020899 -1.4546953 -0.4174660 -0.3771440 -0.3755678 -0.2311631 -0.1983239 0.2303234 0.2357491 0.3164702 0.3236946 0.3420533 0.3483354 0.3964898 0.4121460 0.4339514 0.4586008 0.4716788 0.4739313 0.5396218 0.5597052 0.5971151 0.6242333 0.7594447 0.8549022 0.9167132 0.9495600 0.9609480 1.0070188 1.0572661 1.0859980 1.1013132 1.1375867 1.1596243 1.1838251 1.1942215 1.2065650 1.2202247 1.2750564 1.2826120 1.2927335 1.3086713 1.3999693 1.4756333 1.5229101 1.5611028 1.5893342 1.6386060 1.6882045 1.7521045 1.7841238 1.8275613 1.8595498 1.8766661 1.9083299 1.9284826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.64000 0.80000 5063 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851977 -3.3836362 -3.3814209 -3.3798765 -3.3763453 -3.3760116 -2.0033525 -2.0033044 -2.0031990 -2.0031643 -2.0030427 -2.0029632 -2.0023228 -2.0023089 -2.0021782 -2.0020856 -1.4546287 -0.4133879 -0.3814374 -0.3760683 -0.2309950 -0.1979469 0.2293625 0.2414310 0.3126394 0.3227842 0.3414451 0.3494220 0.3947499 0.4122081 0.4320544 0.4600376 0.4733912 0.4753022 0.5394726 0.5522663 0.5884014 0.6223645 0.7697559 0.8520868 0.9238615 0.9577338 0.9671128 1.0109826 1.0489294 1.0904087 1.1006824 1.1416508 1.1493118 1.1820276 1.1936232 1.2037296 1.2224671 1.2769847 1.2873384 1.2899796 1.3113312 1.3865268 1.4717418 1.5349252 1.5667279 1.6022406 1.6513685 1.6890579 1.7593135 1.7833466 1.8291897 1.8351183 1.8721856 1.9075932 1.9302192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.657 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 0.80000 5064 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836470 -3.3814110 -3.3797713 -3.3763558 -3.3760014 -2.0033621 -2.0033091 -2.0031946 -2.0031726 -2.0030428 -2.0029535 -2.0023394 -2.0023050 -2.0021799 -2.0020841 -1.4545807 -0.4092951 -0.3856983 -0.3764323 -0.2308559 -0.1977101 0.2286144 0.2467049 0.3087264 0.3224785 0.3405188 0.3504590 0.3934936 0.4124719 0.4303548 0.4611708 0.4744298 0.4763199 0.5394875 0.5482998 0.5802689 0.6209613 0.7799214 0.8465504 0.9316911 0.9633454 0.9731856 1.0144609 1.0430291 1.0932533 1.1006422 1.1318087 1.1499823 1.1795396 1.1918574 1.2010979 1.2274818 1.2726169 1.2889464 1.2986865 1.3148421 1.3717487 1.4650678 1.5496121 1.5687524 1.6173270 1.6582650 1.6987887 1.7602591 1.7812414 1.8098735 1.8173772 1.8814755 1.9104342 1.9353542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.80000 5065 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853725 -3.3836537 -3.3814045 -3.3797070 -3.3763619 -3.3759950 -2.0033650 -2.0033037 -2.0031897 -2.0031779 -2.0030423 -2.0029497 -2.0023531 -2.0022987 -2.0021811 -2.0020833 -1.4545518 -0.4056984 -0.3893933 -0.3766613 -0.2307656 -0.1975806 0.2281779 0.2505421 0.3057213 0.3224394 0.3397560 0.3511635 0.3927350 0.4127735 0.4291220 0.4619023 0.4749469 0.4769898 0.5381839 0.5486041 0.5738727 0.6200915 0.7882404 0.8405815 0.9374985 0.9710571 0.9767273 1.0050537 1.0544074 1.0911236 1.0971423 1.1197627 1.1575012 1.1772782 1.1868377 1.2019153 1.2317355 1.2684761 1.2908130 1.3070402 1.3183702 1.3593890 1.4593780 1.5608806 1.5694863 1.6276662 1.6642628 1.7098541 1.7568457 1.7810863 1.7940488 1.8016974 1.8886958 1.9140597 1.9416255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1024.854 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.30000 0.70000 0.80000 5066 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836559 -3.3814024 -3.3796848 -3.3763639 -3.3759925 -2.0033512 -2.0033035 -2.0031860 -2.0031770 -2.0030563 -2.0029458 -2.0023548 -2.0022880 -2.0021904 -2.0020793 -1.4545422 -0.4040186 -0.3911054 -0.3767396 -0.2307344 -0.1975394 0.2280365 0.2519743 0.3045710 0.3224536 0.3394645 0.3514108 0.3924857 0.4129088 0.4286638 0.4621567 0.4750976 0.4772325 0.5373947 0.5495633 0.5712168 0.6197970 0.7917240 0.8377963 0.9394307 0.9760851 0.9798561 0.9959944 1.0702966 1.0776898 1.0966784 1.1170679 1.1614678 1.1762166 1.1840023 1.2027069 1.2332629 1.2669544 1.2915186 1.3109424 1.3197605 1.3540746 1.4572013 1.5653887 1.5693275 1.6305434 1.6688778 1.7131030 1.7558294 1.7820913 1.7876997 1.7944792 1.8910843 1.9157724 1.9438133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38000 0.82000 5067 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834761 -3.3833943 -3.3816329 -3.3815516 -3.3763815 -3.3759860 -2.0033191 -2.0032868 -2.0031946 -2.0031639 -2.0030867 -2.0030212 -2.0022933 -2.0022605 -2.0021555 -2.0021066 -1.4565520 -0.4288146 -0.3782380 -0.3515505 -0.2346388 -0.2124413 0.2261583 0.2731340 0.3065875 0.3181658 0.3302136 0.3484209 0.3988193 0.4418873 0.4513797 0.4537229 0.4595546 0.4657572 0.5569754 0.6263261 0.6514040 0.6611353 0.7583762 0.8360188 0.9024716 0.9124819 0.9540193 0.9699873 0.9915694 1.0575281 1.0679797 1.0885105 1.1107211 1.1360139 1.1676500 1.2164533 1.2209142 1.2731403 1.2923774 1.2941904 1.3102690 1.3720782 1.4730719 1.5000970 1.5375800 1.6336366 1.6491612 1.6961853 1.7421263 1.8082616 1.8189052 1.8512707 1.9090901 1.9537083 1.9953526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.40000 0.82000 5068 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834735 -3.3830993 -3.3819298 -3.3815572 -3.3763488 -3.3760172 -2.0033202 -2.0032900 -2.0031970 -2.0031619 -2.0030788 -2.0030286 -2.0022967 -2.0022701 -2.0021591 -2.0021055 -1.4563348 -0.4310550 -0.3768982 -0.3515206 -0.2308265 -0.2144729 0.2223208 0.2699858 0.3104704 0.3197681 0.3317784 0.3464217 0.4029188 0.4397049 0.4481809 0.4506310 0.4581447 0.4646096 0.5580275 0.6283435 0.6499143 0.6589773 0.7532962 0.8332815 0.9046876 0.9097526 0.9492942 0.9757391 0.9952658 1.0625668 1.0643311 1.0929446 1.1132247 1.1483384 1.1763881 1.2119424 1.2186330 1.2720873 1.2933422 1.2968799 1.3093818 1.3894250 1.4663698 1.4929666 1.5532812 1.6249371 1.6413240 1.6979527 1.7345011 1.7918086 1.8199464 1.8432680 1.9108568 1.9545635 1.9968831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.42000 0.82000 5069 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835063 -3.3827609 -3.3822714 -3.3815279 -3.3763161 -3.3760497 -2.0033262 -2.0033150 -2.0032049 -2.0031595 -2.0030784 -2.0030303 -2.0022998 -2.0022792 -2.0021733 -2.0021105 -1.4561139 -0.4326771 -0.3757011 -0.3520380 -0.2281420 -0.2152405 0.2186929 0.2658113 0.3147934 0.3219779 0.3324982 0.3454492 0.4067256 0.4351705 0.4475336 0.4481617 0.4561838 0.4637455 0.5596801 0.6274983 0.6475618 0.6569894 0.7481845 0.8323601 0.8984784 0.9108683 0.9490199 0.9789738 1.0013407 1.0610162 1.0714340 1.0968063 1.1149611 1.1650794 1.1832828 1.2055464 1.2201685 1.2706564 1.2939037 1.2994626 1.3103121 1.4013636 1.4540812 1.4916023 1.5688951 1.6168567 1.6365849 1.6977952 1.7256114 1.7625313 1.8287113 1.8331802 1.9166084 1.9603997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.44000 0.82000 5070 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835412 -3.3826190 -3.3824161 -3.3814962 -3.3762814 -3.3760831 -2.0033257 -2.0033196 -2.0032033 -2.0031718 -2.0030620 -2.0030356 -2.0022978 -2.0022808 -2.0021829 -2.0021093 -1.4558931 -0.4336609 -0.3746947 -0.3530714 -0.2271906 -0.2141902 0.2156328 0.2610274 0.3188730 0.3248073 0.3322666 0.3454828 0.4099142 0.4298544 0.4465373 0.4480925 0.4537853 0.4632915 0.5611971 0.6251719 0.6445164 0.6535235 0.7436488 0.8336235 0.8923623 0.9065044 0.9569615 0.9793144 1.0075253 1.0647993 1.0814736 1.0924411 1.1230705 1.1769156 1.1880586 1.2063088 1.2212250 1.2689341 1.2945425 1.3022037 1.3136469 1.4042483 1.4408709 1.5004735 1.5780579 1.6098460 1.6394519 1.6870515 1.7209450 1.7356515 1.8218472 1.8370567 1.9218407 1.9712090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1031.592 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.46000 0.82000 5071 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835761 -3.3829669 -3.3820705 -3.3814640 -3.3762469 -3.3761161 -2.0033222 -2.0033171 -2.0031966 -2.0031646 -2.0030444 -2.0030275 -2.0022918 -2.0022811 -2.0021821 -2.0021043 -1.4556760 -0.4339974 -0.3739143 -0.3545907 -0.2275240 -0.2118276 0.2134193 0.2559978 0.3223212 0.3279090 0.3314796 0.3461537 0.4121104 0.4245676 0.4462251 0.4489140 0.4512534 0.4632711 0.5617067 0.6226764 0.6405829 0.6479572 0.7400579 0.8373916 0.8829654 0.9055684 0.9685785 0.9766469 1.0153938 1.0727984 1.0851910 1.0938812 1.1278387 1.1845014 1.1918628 1.2134635 1.2220701 1.2666854 1.2951650 1.3037431 1.3190401 1.4031806 1.4266076 1.5191564 1.5795304 1.6035004 1.6487915 1.6673261 1.7088115 1.7252158 1.8127011 1.8441957 1.9257151 1.9812192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.82000 5072 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836109 -3.3833105 -3.3817311 -3.3814328 -3.3762137 -3.3761491 -2.0033308 -2.0033239 -2.0032032 -2.0031736 -2.0030305 -2.0030253 -2.0022939 -2.0022834 -2.0021867 -2.0021001 -1.4554660 -0.4336884 -0.3733788 -0.3565687 -0.2282603 -0.2090938 0.2122573 0.2510042 0.3251448 0.3292690 0.3319861 0.3470406 0.4130954 0.4195885 0.4463679 0.4496394 0.4499648 0.4636728 0.5605032 0.6204975 0.6344223 0.6420185 0.7375634 0.8437354 0.8723781 0.9092138 0.9702295 0.9833696 1.0247321 1.0766712 1.0846883 1.1062901 1.1262282 1.1933423 1.1950265 1.2196050 1.2222365 1.2639010 1.2946451 1.3026996 1.3265789 1.4056364 1.4123402 1.5416888 1.5771250 1.5996788 1.6365717 1.6614663 1.6975623 1.7246417 1.8056133 1.8516044 1.9283538 1.9862769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.82000 5073 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836447 -3.3836429 -3.3814025 -3.3814020 -3.3761807 -3.3761806 -2.0033386 -2.0033211 -2.0032058 -2.0031724 -2.0030197 -2.0030111 -2.0022887 -2.0022811 -2.0021794 -2.0020951 -1.4552660 -0.4327459 -0.3730883 -0.3589788 -0.2289407 -0.2065040 0.2122804 0.2462569 0.3267125 0.3290281 0.3341169 0.3479026 0.4129122 0.4151582 0.4444981 0.4508725 0.4517080 0.4644728 0.5574470 0.6168213 0.6267457 0.6374557 0.7363281 0.8519347 0.8642951 0.9151586 0.9650466 0.9969301 1.0339044 1.0708034 1.0958574 1.1141344 1.1264946 1.1937206 1.2050922 1.2210408 1.2232100 1.2615545 1.2910780 1.3012632 1.3369689 1.3919134 1.4221832 1.5582693 1.5741429 1.6039008 1.6130289 1.6511363 1.7062475 1.7231047 1.8010288 1.8595785 1.9290451 1.9877528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1185.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.52000 0.82000 5074 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839602 -3.3836770 -3.3813731 -3.3810904 -3.3762108 -3.3761496 -2.0033567 -2.0033221 -2.0032049 -2.0031729 -2.0030223 -2.0030175 -2.0022898 -2.0022799 -2.0021811 -2.0020968 -1.4550790 -0.4311931 -0.3730249 -0.3617947 -0.2294117 -0.2042633 0.2135493 0.2419057 0.3258394 0.3302967 0.3357934 0.3486258 0.4104758 0.4128045 0.4419864 0.4519594 0.4553709 0.4656046 0.5530036 0.6074844 0.6225246 0.6334968 0.7367191 0.8549206 0.8668221 0.9216304 0.9605936 1.0099011 1.0402132 1.0675831 1.1050588 1.1136438 1.1375967 1.1908599 1.2101182 1.2192936 1.2246277 1.2607630 1.2852329 1.3015260 1.3480364 1.3764312 1.4422263 1.5567721 1.5686509 1.5980615 1.6237811 1.6349730 1.7182939 1.7244191 1.7987527 1.8679466 1.9265411 1.9854825 1.9971088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.82000 5075 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842571 -3.3837061 -3.3813466 -3.3807996 -3.3762384 -3.3761208 -2.0033505 -2.0033200 -2.0032020 -2.0031758 -2.0030164 -2.0030078 -2.0023128 -2.0022922 -2.0021821 -2.0021032 -1.4549072 -0.4290626 -0.3731547 -0.3649880 -0.2296492 -0.2024357 0.2160484 0.2380510 0.3244311 0.3308298 0.3373280 0.3491238 0.4069312 0.4117919 0.4395380 0.4531396 0.4595661 0.4669929 0.5479500 0.5951854 0.6192538 0.6297595 0.7392551 0.8534104 0.8790133 0.9270682 0.9581836 1.0193594 1.0430269 1.0696878 1.1036092 1.1234767 1.1494613 1.1848191 1.2071348 1.2170920 1.2271590 1.2621564 1.2806278 1.3026101 1.3441525 1.3785729 1.4650354 1.5419876 1.5611416 1.5954779 1.6202882 1.6519331 1.7142700 1.7408416 1.7985980 1.8760434 1.9206263 1.9727681 1.9776854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 996.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.56000 0.82000 5076 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845279 -3.3837333 -3.3813219 -3.3805345 -3.3762643 -3.3760935 -2.0033521 -2.0033194 -2.0031990 -2.0031712 -2.0030132 -2.0030023 -2.0023168 -2.0022884 -2.0021841 -2.0020960 -1.4547529 -0.4263992 -0.3734334 -0.3685243 -0.2296858 -0.2010158 0.2196792 0.2347589 0.3229847 0.3298309 0.3390994 0.3493567 0.4037641 0.4109104 0.4372352 0.4544288 0.4637000 0.4685791 0.5430681 0.5826127 0.6143305 0.6263310 0.7442722 0.8541048 0.8927362 0.9307807 0.9585946 1.0203623 1.0490961 1.0741433 1.1020037 1.1345070 1.1560527 1.1797223 1.2023148 1.2144214 1.2270960 1.2657309 1.2786398 1.3040083 1.3279520 1.3943737 1.4840878 1.5272658 1.5565441 1.5954259 1.6121739 1.6796476 1.7102589 1.7559898 1.8009342 1.8822043 1.9118117 1.9499096 1.9563585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.58000 0.82000 5077 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847688 -3.3837570 -3.3813000 -3.3802985 -3.3762868 -3.3760696 -2.0033652 -2.0033062 -2.0031862 -2.0031672 -2.0030122 -2.0029658 -2.0023125 -2.0022806 -2.0021706 -2.0020707 -1.4546176 -0.4232601 -0.3738250 -0.3723449 -0.2295781 -0.1999609 0.2242349 0.2320770 0.3214398 0.3277386 0.3408227 0.3494130 0.4010525 0.4102212 0.4350660 0.4558199 0.4673094 0.4703186 0.5390446 0.5707324 0.6074996 0.6232823 0.7516646 0.8564382 0.9054365 0.9347630 0.9610892 1.0161605 1.0577254 1.0776942 1.1023968 1.1392591 1.1566460 1.1833472 1.1978524 1.2109361 1.2232389 1.2711119 1.2795562 1.3051146 1.3130515 1.4076898 1.4890230 1.5251788 1.5576773 1.5923485 1.6153851 1.6923980 1.7190278 1.7675887 1.8068703 1.8827081 1.9010345 1.9236066 1.9401591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.82000 5078 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3837782 -3.3812814 -3.3800967 -3.3763064 -3.3760501 -2.0033751 -2.0033093 -2.0031936 -2.0031699 -2.0030237 -2.0029670 -2.0023156 -2.0023131 -2.0021755 -2.0020856 -1.4545029 -0.4197180 -0.3764917 -0.3741800 -0.2293884 -0.1992102 0.2287448 0.2306911 0.3194122 0.3254226 0.3420476 0.3495249 0.3987898 0.4097772 0.4329856 0.4572467 0.4700455 0.4721739 0.5363812 0.5601106 0.5993860 0.6206019 0.7609100 0.8586231 0.9146128 0.9426027 0.9641192 1.0125322 1.0623534 1.0803775 1.1025299 1.1370509 1.1596695 1.1863653 1.1955977 1.2073799 1.2181033 1.2775040 1.2824468 1.2969900 1.3103485 1.4101517 1.4869262 1.5283148 1.5673627 1.5915713 1.6256789 1.6892973 1.7390635 1.7744701 1.8174637 1.8717879 1.8856402 1.9052883 1.9324810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.82000 5079 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851456 -3.3837953 -3.3812659 -3.3799307 -3.3763222 -3.3760336 -2.0033535 -2.0033089 -2.0031987 -2.0031649 -2.0030351 -2.0029623 -2.0023250 -2.0023091 -2.0021762 -2.0020857 -1.4544098 -0.4158704 -0.3807417 -0.3745892 -0.2291722 -0.1986990 0.2279892 0.2353943 0.3164435 0.3237856 0.3424811 0.3499658 0.3969794 0.4095974 0.4309991 0.4586340 0.4719819 0.4738446 0.5352327 0.5512737 0.5908334 0.6183375 0.7712713 0.8586639 0.9214452 0.9530303 0.9673901 1.0123062 1.0584873 1.0828847 1.1031716 1.1387248 1.1555049 1.1858757 1.1949478 1.2051333 1.2175103 1.2808532 1.2878381 1.2899117 1.3137015 1.4013673 1.4841281 1.5356104 1.5748336 1.5992954 1.6395034 1.6865448 1.7538700 1.7774772 1.8283577 1.8500638 1.8708488 1.8999909 1.9310423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.82000 5080 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852752 -3.3838081 -3.3812538 -3.3798048 -3.3763349 -3.3760210 -2.0033643 -2.0033082 -2.0031948 -2.0031735 -2.0030331 -2.0029531 -2.0023248 -2.0023025 -2.0021772 -2.0020832 -1.4543393 -0.4118662 -0.3850387 -0.3749316 -0.2289750 -0.1983686 0.2268746 0.2406847 0.3128782 0.3229554 0.3422465 0.3506725 0.3956180 0.4096485 0.4291870 0.4598590 0.4734254 0.4749623 0.5350454 0.5450043 0.5826883 0.6165535 0.7818330 0.8557164 0.9283896 0.9613838 0.9718992 1.0150455 1.0499971 1.0849696 1.1044651 1.1394821 1.1477992 1.1856133 1.1932292 1.2022133 1.2222858 1.2756974 1.2895285 1.2976217 1.3188409 1.3876733 1.4777712 1.5482636 1.5770616 1.6114011 1.6528418 1.6899827 1.7613052 1.7780093 1.8204571 1.8302946 1.8717195 1.9021107 1.9322186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 675.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.66000 0.82000 5081 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853627 -3.3838171 -3.3812460 -3.3797194 -3.3763427 -3.3760129 -2.0033578 -2.0033140 -2.0031922 -2.0031727 -2.0030336 -2.0029507 -2.0023392 -2.0022955 -2.0021774 -2.0020828 -1.4542920 -0.4080056 -0.3890876 -0.3751796 -0.2288281 -0.1981739 0.2261457 0.2450298 0.3096451 0.3225970 0.3417743 0.3513404 0.3947073 0.4098296 0.4277377 0.4607793 0.4745101 0.4755125 0.5341609 0.5426523 0.5759057 0.6153249 0.7912806 0.8508925 0.9344003 0.9688767 0.9761797 1.0120426 1.0506205 1.0866296 1.0997609 1.1297674 1.1534715 1.1837248 1.1892416 1.2025114 1.2276067 1.2700827 1.2916037 1.3063934 1.3243314 1.3741028 1.4707138 1.5605718 1.5777351 1.6201377 1.6630257 1.7008908 1.7624251 1.7788373 1.8005907 1.8135588 1.8827445 1.9070552 1.9368846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.82000 5082 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838217 -3.3812415 -3.3796763 -3.3763468 -3.3760085 -2.0033583 -2.0033084 -2.0031867 -2.0031777 -2.0030157 -2.0029452 -2.0023521 -2.0022887 -2.0021669 -2.0020810 -1.4542682 -0.4051328 -0.3920518 -0.3753097 -0.2287504 -0.1980839 0.2257902 0.2475357 0.3076939 0.3224744 0.3414403 0.3517290 0.3942507 0.4099859 0.4269127 0.4612762 0.4752155 0.4756005 0.5327883 0.5430483 0.5717929 0.6146970 0.7973821 0.8469237 0.9374936 0.9773646 0.9788831 1.0015766 1.0638127 1.0854854 1.0878031 1.1263550 1.1591304 1.1819268 1.1853147 1.2035607 1.2312401 1.2666990 1.2927403 1.3129876 1.3281520 1.3649138 1.4662050 1.5681867 1.5776777 1.6235766 1.6706427 1.7107978 1.7599231 1.7822085 1.7879423 1.7997567 1.8905695 1.9092773 1.9435528 1.9972664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.36000 0.84000 5083 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836177 -3.3835396 -3.3814856 -3.3814084 -3.3764133 -3.3759556 -2.0033277 -2.0032854 -2.0031944 -2.0031641 -2.0031176 -2.0030362 -2.0022954 -2.0022629 -2.0021615 -2.0021159 -1.4567799 -0.4261101 -0.3796241 -0.3518843 -0.2388417 -0.2101557 0.2298951 0.2766680 0.3024998 0.3168820 0.3283062 0.3509477 0.3947329 0.4430355 0.4558036 0.4570491 0.4607586 0.4668690 0.5559809 0.6224823 0.6522884 0.6649351 0.7629354 0.8405073 0.8940126 0.9221001 0.9571939 0.9647993 0.9939748 1.0480586 1.0700303 1.0905773 1.0982344 1.1283537 1.1570874 1.2133937 1.2300449 1.2746208 1.2909616 1.2918832 1.3116741 1.3535132 1.4696151 1.5130358 1.5330725 1.6458462 1.6577040 1.6950479 1.7444211 1.7930979 1.8380039 1.8532714 1.9160351 1.9514296 1.9920435 1.9984083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 0.84000 5084 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836166 -3.3832503 -3.3817768 -3.3814128 -3.3763812 -3.3759862 -2.0033202 -2.0032875 -2.0031953 -2.0031638 -2.0030935 -2.0030277 -2.0022959 -2.0022673 -2.0021585 -2.0021096 -1.4565343 -0.4287452 -0.3781070 -0.3518186 -0.2342253 -0.2128296 0.2258634 0.2741916 0.3054195 0.3183488 0.3300252 0.3489167 0.3987609 0.4411201 0.4522185 0.4537853 0.4593823 0.4654802 0.5561592 0.6263437 0.6489504 0.6624621 0.7589613 0.8378335 0.9027277 0.9142426 0.9510126 0.9722436 0.9956880 1.0542654 1.0628985 1.0915557 1.1048081 1.1394634 1.1676725 1.2162113 1.2207864 1.2742080 1.2921900 1.2944355 1.3103937 1.3722516 1.4737837 1.5024835 1.5363769 1.6384636 1.6498795 1.6977146 1.7428295 1.8008941 1.8213031 1.8481159 1.9114237 1.9525473 1.9909245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.40000 0.84000 5085 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836489 -3.3829165 -3.3821133 -3.3813835 -3.3763480 -3.3760181 -2.0033216 -2.0032945 -2.0032016 -2.0031558 -2.0030747 -2.0030240 -2.0022962 -2.0022681 -2.0021573 -2.0021075 -1.4562817 -0.4307858 -0.3766893 -0.3523022 -0.2300774 -0.2148767 0.2217567 0.2700764 0.3096243 0.3204036 0.3312021 0.3477303 0.4026097 0.4372898 0.4506589 0.4509996 0.4574589 0.4642347 0.5572171 0.6272871 0.6452444 0.6601110 0.7543804 0.8363882 0.9053563 0.9104291 0.9472604 0.9761851 1.0013617 1.0549325 1.0651214 1.0895796 1.1124355 1.1578608 1.1767279 1.2120269 1.2184258 1.2735974 1.2931449 1.2974068 1.3108664 1.3898761 1.4648613 1.4933390 1.5486228 1.6306133 1.6431929 1.7002513 1.7393733 1.7890419 1.8153265 1.8390072 1.9142563 1.9579269 1.9938115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.42000 0.84000 5086 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836839 -3.3825737 -3.3824595 -3.3813529 -3.3763137 -3.3760512 -2.0033268 -2.0033047 -2.0032021 -2.0031722 -2.0030684 -2.0030336 -2.0022993 -2.0022781 -2.0021663 -2.0021094 -1.4560265 -0.4322055 -0.3754254 -0.3532990 -0.2270706 -0.2156755 0.2179979 0.2649935 0.3141665 0.3230360 0.3317001 0.3473632 0.4060187 0.4323410 0.4487861 0.4505992 0.4550244 0.4633081 0.5585139 0.6259556 0.6413531 0.6568696 0.7498867 0.8363650 0.8990138 0.9095515 0.9526400 0.9770215 1.0072826 1.0558491 1.0751301 1.0840998 1.1230857 1.1746376 1.1837258 1.2064426 1.2196796 1.2724528 1.2938878 1.3004228 1.3134928 1.4022065 1.4501618 1.4908785 1.5618553 1.6242724 1.6391016 1.6971728 1.7361218 1.7607514 1.8218355 1.8283470 1.9198647 1.9674488 1.9997701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 0.84000 5087 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837188 -3.3828087 -3.3822280 -3.3813215 -3.3762800 -3.3760842 -2.0033262 -2.0033241 -2.0032023 -2.0031754 -2.0030547 -2.0030290 -2.0022988 -2.0022803 -2.0021828 -2.0021081 -1.4557729 -0.4329889 -0.3743600 -0.3547734 -0.2259382 -0.2145501 0.2149210 0.2594831 0.3183370 0.3261178 0.3316087 0.3476543 0.4086735 0.4271541 0.4476667 0.4509270 0.4523282 0.4628168 0.5592408 0.6235834 0.6370855 0.6519311 0.7460095 0.8381775 0.8889859 0.9100611 0.9635707 0.9757643 1.0141951 1.0620499 1.0767271 1.0880959 1.1309723 1.1850990 1.1891855 1.2085681 1.2209636 1.2708827 1.2946218 1.3030384 1.3184174 1.4065190 1.4343728 1.4998521 1.5703841 1.6179289 1.6423433 1.6858334 1.7275121 1.7391230 1.8180375 1.8298956 1.9248142 1.9772571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 870.785 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.46000 0.84000 5088 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837542 -3.3831555 -3.3818848 -3.3812898 -3.3762457 -3.3761172 -2.0033280 -2.0033237 -2.0032015 -2.0031739 -2.0030416 -2.0030262 -2.0022934 -2.0022809 -2.0021845 -2.0021040 -1.4555248 -0.4331319 -0.3735243 -0.3566943 -0.2261893 -0.2120516 0.2127796 0.2539160 0.3218624 0.3288475 0.3315675 0.3483328 0.4102867 0.4221407 0.4472475 0.4499671 0.4515689 0.4628158 0.5586225 0.6209551 0.6320823 0.6455117 0.7430536 0.8422757 0.8777647 0.9140190 0.9669411 0.9823334 1.0228992 1.0677612 1.0747664 1.1005457 1.1316418 1.1917794 1.1941219 1.2155917 1.2216199 1.2689751 1.2948836 1.3037572 1.3256012 1.4084020 1.4179456 1.5191732 1.5732320 1.6115282 1.6508440 1.6686099 1.7052267 1.7351009 1.8102960 1.8383789 1.9283395 1.9830198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.84000 5089 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837889 -3.3834945 -3.3815507 -3.3812587 -3.3762124 -3.3761495 -2.0033343 -2.0033249 -2.0032032 -2.0031820 -2.0030297 -2.0030150 -2.0022951 -2.0022820 -2.0021848 -2.0020974 -1.4552861 -0.4326407 -0.3729321 -0.3590318 -0.2268207 -0.2092445 0.2117547 0.2485447 0.3247071 0.3292041 0.3333555 0.3491573 0.4107899 0.4175040 0.4451731 0.4508299 0.4520758 0.4633002 0.5562568 0.6169338 0.6268145 0.6389043 0.7412401 0.8486691 0.8684038 0.9198359 0.9630041 0.9964578 1.0324281 1.0638645 1.0850707 1.1128757 1.1266257 1.1942053 1.2026545 1.2203146 1.2221759 1.2669934 1.2933141 1.3025022 1.3353490 1.3986478 1.4182470 1.5429360 1.5726748 1.6071725 1.6393476 1.6636193 1.6924741 1.7313030 1.8051975 1.8477029 1.9296604 1.9853275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.84000 5090 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838218 -3.3838202 -3.3812292 -3.3812290 -3.3761802 -3.3761801 -2.0033419 -2.0033246 -2.0032039 -2.0031731 -2.0030073 -2.0030054 -2.0022875 -2.0022795 -2.0021751 -2.0020933 -1.4550601 -0.4315319 -0.3725795 -0.3617580 -0.2273697 -0.2066482 0.2119549 0.2435454 0.3262794 0.3290938 0.3354640 0.3499696 0.4103302 0.4134375 0.4423136 0.4525462 0.4538197 0.4642061 0.5523388 0.6086355 0.6233062 0.6331711 0.7409239 0.8549923 0.8646477 0.9255955 0.9596066 1.0109920 1.0401903 1.0612453 1.0975636 1.1158198 1.1291614 1.1935874 1.2094826 1.2201411 1.2243140 1.2660034 1.2885562 1.3021897 1.3472470 1.3809920 1.4347961 1.5614923 1.5724357 1.6089651 1.6168501 1.6527327 1.7014061 1.7260229 1.8025522 1.8574853 1.9279067 1.9855759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.84000 5091 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841284 -3.3838534 -3.3812013 -3.3809273 -3.3762093 -3.3761501 -2.0033622 -2.0033259 -2.0032038 -2.0031750 -2.0030188 -2.0030062 -2.0022894 -2.0022786 -2.0021766 -2.0020950 -1.4548501 -0.4298328 -0.3724454 -0.3648451 -0.2277034 -0.2044448 0.2134128 0.2390361 0.3257809 0.3300634 0.3370372 0.3506497 0.4086309 0.4106262 0.4395075 0.4531697 0.4575736 0.4654263 0.5474705 0.5971631 0.6203205 0.6283006 0.7426515 0.8551284 0.8727577 0.9294200 0.9586779 1.0240407 1.0427509 1.0638040 1.1056729 1.1147618 1.1408269 1.1895926 1.2095637 1.2181561 1.2264035 1.2665450 1.2833791 1.3032063 1.3503045 1.3748105 1.4565147 1.5592427 1.5746808 1.5997405 1.6265842 1.6370698 1.7173720 1.7200886 1.8017937 1.8670778 1.9219582 1.9801532 1.9933787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.84000 5092 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844130 -3.3838819 -3.3811755 -3.3806492 -3.3762355 -3.3761224 -2.0033671 -2.0033175 -2.0031943 -2.0031737 -2.0030117 -2.0030030 -2.0023160 -2.0022916 -2.0021765 -2.0020952 -1.4546587 -0.4275806 -0.3724946 -0.3682618 -0.2278138 -0.2026790 0.2160826 0.2350893 0.3245916 0.3303963 0.3384413 0.3511169 0.4057797 0.4093306 0.4368869 0.4539353 0.4615984 0.4668678 0.5423889 0.5847179 0.6158745 0.6241159 0.7468896 0.8554516 0.8854911 0.9307920 0.9605315 1.0299407 1.0465179 1.0686661 1.1041663 1.1259599 1.1509113 1.1829887 1.2059828 1.2157852 1.2265183 1.2692801 1.2805694 1.3049234 1.3349636 1.3894622 1.4790220 1.5471788 1.5703287 1.5957155 1.6234354 1.6535594 1.7127063 1.7347833 1.8028444 1.8754236 1.9127429 1.9631258 1.9731099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.84000 5093 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846692 -3.3839071 -3.3811528 -3.3803984 -3.3762597 -3.3760965 -2.0033545 -2.0033157 -2.0031901 -2.0031686 -2.0030064 -2.0029832 -2.0023152 -2.0022870 -2.0021786 -2.0020860 -1.4544884 -0.4248242 -0.3727010 -0.3719527 -0.2277428 -0.2013306 0.2198302 0.2317504 0.3232425 0.3293579 0.3399862 0.3513599 0.4031086 0.4084296 0.4344616 0.4548890 0.4653506 0.4685197 0.5377697 0.5724553 0.6095114 0.6205133 0.7536855 0.8577513 0.8990146 0.9317364 0.9636064 1.0265069 1.0563779 1.0718279 1.1052521 1.1355087 1.1551155 1.1803324 1.2020070 1.2130174 1.2233485 1.2739026 1.2805561 1.3068532 1.3183689 1.4056782 1.4952850 1.5366558 1.5682817 1.5959162 1.6153959 1.6801171 1.7084505 1.7496882 1.8059095 1.8803263 1.9019208 1.9379284 1.9546354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.84000 5094 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848939 -3.3839298 -3.3811321 -3.3801797 -3.3762810 -3.3760743 -2.0033819 -2.0033098 -2.0031845 -2.0031696 -2.0030030 -2.0029577 -2.0023131 -2.0022938 -2.0021675 -2.0020756 -1.4543410 -0.4216259 -0.3759518 -0.3729349 -0.2275520 -0.2003477 0.2244038 0.2290461 0.3216836 0.3273417 0.3414766 0.3514616 0.4008468 0.4077759 0.4322060 0.4560202 0.4682594 0.4704958 0.5341794 0.5610758 0.6017520 0.6173628 0.7626073 0.8608849 0.9106854 0.9357854 0.9663479 1.0213649 1.0646865 1.0737726 1.1073310 1.1371182 1.1575862 1.1846299 1.1981399 1.2093604 1.2175834 1.2800541 1.2827494 1.3019733 1.3119031 1.4152512 1.4985015 1.5357977 1.5731971 1.5954865 1.6168277 1.6894740 1.7201767 1.7613825 1.8118022 1.8776542 1.8907129 1.9124953 1.9417124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.84000 5095 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850826 -3.3839485 -3.3811151 -3.3799953 -3.3762983 -3.3760559 -2.0033679 -2.0033120 -2.0031803 -2.0031654 -2.0030145 -2.0029379 -2.0023252 -2.0023040 -2.0021716 -2.0020733 -1.4542183 -0.4180653 -0.3801026 -0.3732411 -0.2273043 -0.1996632 0.2267088 0.2297198 0.3195524 0.3252180 0.3425886 0.3515982 0.3990196 0.4073798 0.4300947 0.4572676 0.4701800 0.4726220 0.5319610 0.5511152 0.5933872 0.6146717 0.7729127 0.8630717 0.9185975 0.9450846 0.9684375 1.0176700 1.0660676 1.0759647 1.1080202 1.1373677 1.1582412 1.1872648 1.1967428 1.2064945 1.2141784 1.2840863 1.2882828 1.2918506 1.3159679 1.4134466 1.4962555 1.5396181 1.5814892 1.5979580 1.6275405 1.6863395 1.7409719 1.7690810 1.8207341 1.8639069 1.8772531 1.8969200 1.9359924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.62000 0.84000 5096 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852329 -3.3839640 -3.3811015 -3.3798487 -3.3763124 -3.3760411 -2.0033549 -2.0033059 -2.0031767 -2.0031574 -2.0030228 -2.0029498 -2.0023251 -2.0022994 -2.0021733 -2.0020766 -1.4541216 -0.4142536 -0.3843529 -0.3735315 -0.2270558 -0.1992104 0.2251719 0.2348381 0.3166139 0.3237500 0.3431541 0.3519021 0.3976107 0.4072234 0.4281636 0.4585187 0.4715962 0.4742509 0.5310064 0.5431614 0.5852374 0.6124925 0.7837070 0.8628351 0.9249105 0.9560660 0.9708295 1.0166238 1.0592134 1.0785885 1.1088613 1.1406642 1.1514616 1.1890305 1.1950869 1.2039782 1.2165365 1.2788763 1.2901081 1.2976575 1.3222729 1.4029224 1.4908763 1.5486099 1.5844188 1.6054171 1.6444459 1.6851262 1.7560402 1.7733156 1.8253573 1.8438319 1.8671246 1.8942979 1.9343255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.84000 5097 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853416 -3.3839755 -3.3810919 -3.3797440 -3.3763234 -3.3760311 -2.0033700 -2.0033128 -2.0031927 -2.0031770 -2.0030269 -2.0029501 -2.0023422 -2.0023058 -2.0021756 -2.0020847 -1.4540518 -0.4103807 -0.3885267 -0.3737689 -0.2268494 -0.1989306 0.2240748 0.2394435 0.3134514 0.3229450 0.3432670 0.3523242 0.3966060 0.4072481 0.4265371 0.4596131 0.4727120 0.4751741 0.5303203 0.5382380 0.5781546 0.6108854 0.7938625 0.8601370 0.9305914 0.9654695 0.9743903 1.0157503 1.0524949 1.0810967 1.1058136 1.1382261 1.1508974 1.1890689 1.1913586 1.2029291 1.2219900 1.2717779 1.2920827 1.3064956 1.3296395 1.3895005 1.4831272 1.5601982 1.5849479 1.6117316 1.6605627 1.6910525 1.7637698 1.7759407 1.8103601 1.8266853 1.8731750 1.8992152 1.9346133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.84000 5098 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854080 -3.3839823 -3.3810860 -3.3796795 -3.3763292 -3.3760251 -2.0033672 -2.0033187 -2.0031902 -2.0031780 -2.0030110 -2.0029467 -2.0023554 -2.0023002 -2.0021654 -2.0020820 -1.4540097 -0.4069077 -0.3921749 -0.3739235 -0.2267148 -0.1987803 0.2234335 0.2427109 0.3110088 0.3225542 0.3431858 0.3526844 0.3960051 0.4073505 0.4254190 0.4603695 0.4735074 0.4755598 0.5287622 0.5370277 0.5731201 0.6099032 0.8016984 0.8566038 0.9342349 0.9745283 0.9777696 1.0085219 1.0565583 1.0829550 1.0945413 1.1353371 1.1565724 1.1856414 1.1888122 1.2040096 1.2270263 1.2667382 1.2934509 1.3145125 1.3359259 1.3779360 1.4764665 1.5696439 1.5847714 1.6148996 1.6701136 1.7041793 1.7654839 1.7801608 1.7919513 1.8102816 1.8858043 1.9037985 1.9399365 1.9889942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.32000 0.68000 0.84000 5099 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854301 -3.3839846 -3.3810843 -3.3796574 -3.3763312 -3.3760228 -2.0033522 -2.0033249 -2.0031910 -2.0031782 -2.0030114 -2.0029485 -2.0023562 -2.0022916 -2.0021640 -2.0020777 -1.4539956 -0.4052354 -0.3939047 -0.3739771 -0.2266682 -0.1987331 0.2232235 0.2439067 0.3100845 0.3224363 0.3431312 0.3528240 0.3958083 0.4074045 0.4250167 0.4606414 0.4738181 0.4756398 0.5278941 0.5371328 0.5712480 0.6095720 0.8047981 0.8548954 0.9353624 0.9776606 0.9823162 1.0015214 1.0638803 1.0833567 1.0852740 1.1350206 1.1596143 1.1830720 1.1881834 1.2047805 1.2290261 1.2648274 1.2938358 1.3180685 1.3384301 1.3730761 1.4738563 1.5734760 1.5843769 1.6156811 1.6733344 1.7120261 1.7642319 1.7821366 1.7869032 1.8009066 1.8931115 1.9027343 1.9464443 1.9795327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.34000 0.86000 5100 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837541 -3.3836808 -3.3813428 -3.3812702 -3.3764442 -3.3759262 -2.0033280 -2.0032813 -2.0031935 -2.0031641 -2.0031352 -2.0030423 -2.0023311 -2.0022593 -2.0021744 -2.0021190 -1.4570324 -0.4230367 -0.3811410 -0.3522541 -0.2436221 -0.2074348 0.2335069 0.2787890 0.3003503 0.3157466 0.3263912 0.3534386 0.3907510 0.4443021 0.4601750 0.4604249 0.4619080 0.4681425 0.5561440 0.6172576 0.6549694 0.6687338 0.7658237 0.8446847 0.8854676 0.9315738 0.9597289 0.9603102 0.9979453 1.0387542 1.0744142 1.0856428 1.0921837 1.1225105 1.1448659 1.2098498 1.2389618 1.2749935 1.2889706 1.2896556 1.3133802 1.3359038 1.4551930 1.5233491 1.5452138 1.6542290 1.6659049 1.6937986 1.7414002 1.7812387 1.8424998 1.8576201 1.9193848 1.9578257 1.9775665 1.9928711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.36000 0.86000 5101 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837548 -3.3833993 -3.3816263 -3.3812731 -3.3764128 -3.3759561 -2.0033288 -2.0032866 -2.0031960 -2.0031631 -2.0031166 -2.0030376 -2.0023164 -2.0022632 -2.0021678 -2.0021171 -1.4567621 -0.4260434 -0.3794848 -0.3521589 -0.2385796 -0.2103845 0.2295516 0.2780224 0.3010597 0.3170831 0.3281305 0.3514181 0.3946938 0.4425198 0.4563758 0.4570918 0.4606120 0.4665459 0.5553792 0.6221349 0.6504140 0.6659835 0.7635270 0.8424010 0.8947075 0.9232966 0.9520041 0.9696197 0.9977894 1.0446758 1.0651292 1.0852114 1.1018096 1.1309017 1.1572090 1.2130565 1.2300191 1.2754765 1.2906221 1.2922215 1.3117274 1.3537016 1.4702073 1.5141064 1.5329646 1.6489795 1.6596267 1.6974752 1.7446928 1.7869612 1.8382038 1.8538331 1.9160548 1.9495371 1.9870418 1.9981877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.38000 0.86000 5102 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837866 -3.3830704 -3.3819573 -3.3812452 -3.3763805 -3.3759871 -2.0033218 -2.0032939 -2.0032025 -2.0031619 -2.0030850 -2.0030267 -2.0023160 -2.0022667 -2.0021637 -2.0021105 -1.4564811 -0.4284831 -0.3778832 -0.3526162 -0.2336674 -0.2130248 0.2251598 0.2745565 0.3043579 0.3190041 0.3295769 0.3501327 0.3985346 0.4392106 0.4539677 0.4542586 0.4587641 0.4649944 0.5557188 0.6245517 0.6453603 0.6633637 0.7600099 0.8408067 0.9032609 0.9162660 0.9452916 0.9744406 1.0023900 1.0479657 1.0620689 1.0804367 1.1126489 1.1488214 1.1683431 1.2157641 1.2207814 1.2754991 1.2919990 1.2950807 1.3117773 1.3726567 1.4728153 1.5018978 1.5314811 1.6410453 1.6542071 1.7016367 1.7465543 1.7916421 1.8244455 1.8457221 1.9133309 1.9546659 1.9864423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.40000 0.86000 5103 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838211 -3.3827309 -3.3823002 -3.3812147 -3.3763464 -3.3760198 -2.0033230 -2.0033056 -2.0032009 -2.0031726 -2.0030746 -2.0030245 -2.0023171 -2.0022722 -2.0021718 -2.0021108 -1.4561941 -0.4303236 -0.3763945 -0.3535846 -0.2292129 -0.2150789 0.2208450 0.2693673 0.3089801 0.3214764 0.3306172 0.3495015 0.4020807 0.4346643 0.4514263 0.4535027 0.4563688 0.4636359 0.5566292 0.6245927 0.6402541 0.6601727 0.7559930 0.8398818 0.9033966 0.9135154 0.9462956 0.9757352 1.0076888 1.0478814 1.0693864 1.0759427 1.1239776 1.1680324 1.1776309 1.2123480 1.2176978 1.2751261 1.2929610 1.2983989 1.3137201 1.3903859 1.4611150 1.4916083 1.5416040 1.6351947 1.6476248 1.7014743 1.7483711 1.7835316 1.8139484 1.8346966 1.9176306 1.9642166 1.9903390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.86000 5104 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838572 -3.3826488 -3.3823861 -3.3811832 -3.3763118 -3.3760531 -2.0033259 -2.0033114 -2.0032052 -2.0031770 -2.0030611 -2.0030259 -2.0023174 -2.0022750 -2.0021747 -2.0021081 -1.4559060 -0.4315433 -0.3750705 -0.3550238 -0.2258651 -0.2159544 0.2170100 0.2634209 0.3137465 0.3244320 0.3312122 0.3494204 0.4050682 0.4296335 0.4496502 0.4531258 0.4538782 0.4626628 0.5573825 0.6228748 0.6353392 0.6556226 0.7521318 0.8400110 0.8946669 0.9145584 0.9558262 0.9751893 1.0131494 1.0523923 1.0670888 1.0843580 1.1339573 1.1829951 1.1858131 1.2077242 1.2191993 1.2742871 1.2939441 1.3017803 1.3179433 1.4030765 1.4440448 1.4889426 1.5538118 1.6313220 1.6426993 1.6955631 1.7482599 1.7586880 1.8175969 1.8240851 1.9235137 1.9737754 1.9990459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.44000 0.86000 5105 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838929 -3.3829981 -3.3820409 -3.3811512 -3.3762772 -3.3760859 -2.0033246 -2.0033166 -2.0031979 -2.0031747 -2.0030523 -2.0030247 -2.0022938 -2.0022752 -2.0021685 -2.0021046 -1.4556214 -0.4321322 -0.3739522 -0.3568972 -0.2245130 -0.2148230 0.2139644 0.2572762 0.3180314 0.3275398 0.3315203 0.3497685 0.4072210 0.4246182 0.4485473 0.4507866 0.4536890 0.4622329 0.5571804 0.6200236 0.6307057 0.6494017 0.7488864 0.8419435 0.8834725 0.9184665 0.9621157 0.9801049 1.0201707 1.0575415 1.0655711 1.0967957 1.1384487 1.1893133 1.1942823 1.2112143 1.2205221 1.2731563 1.2946514 1.3040646 1.3246526 1.4090321 1.4259279 1.4989599 1.5627526 1.6254504 1.6454358 1.6845836 1.7270603 1.7488783 1.8155175 1.8259345 1.9284482 1.9792696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.46000 0.86000 5106 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839279 -3.3833414 -3.3817021 -3.3811199 -3.3762437 -3.3761184 -2.0033290 -2.0033227 -2.0032017 -2.0031823 -2.0030275 -2.0030174 -2.0022949 -2.0022794 -2.0021822 -2.0020975 -1.4553447 -0.4320904 -0.3730662 -0.3591719 -0.2246729 -0.2122314 0.2119365 0.2512622 0.3216561 0.3294471 0.3325722 0.3504029 0.4083426 0.4198806 0.4461476 0.4507088 0.4536998 0.4624165 0.5554451 0.6156096 0.6267782 0.6420336 0.7465842 0.8462070 0.8733848 0.9238672 0.9602084 0.9941585 1.0287076 1.0551479 1.0750618 1.1093813 1.1351998 1.1931371 1.2013597 1.2178251 1.2213663 1.2717369 1.2942725 1.3040905 1.3338177 1.4066351 1.4154297 1.5195176 1.5673036 1.6183866 1.6531222 1.6702186 1.7013668 1.7433521 1.8099833 1.8359603 1.9311008 1.9817740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.48000 0.86000 5107 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839618 -3.3836747 -3.3813733 -3.3810900 -3.3762106 -3.3761497 -2.0033322 -2.0033263 -2.0032010 -2.0031730 -2.0030155 -2.0030101 -2.0022866 -2.0022761 -2.0021780 -2.0020953 -1.4550801 -0.4314290 -0.3724219 -0.3618177 -0.2251956 -0.2093905 0.2110818 0.2455892 0.3245812 0.3293783 0.3348758 0.3511876 0.4084805 0.4155852 0.4429517 0.4527406 0.4536446 0.4631395 0.5520996 0.6083559 0.6239873 0.6346560 0.7456055 0.8523177 0.8668370 0.9285420 0.9580627 1.0099516 1.0368402 1.0536636 1.0878133 1.1208973 1.1279595 1.1945677 1.2079761 1.2203901 1.2235959 1.2708374 1.2913712 1.3033229 1.3455473 1.3874993 1.4280078 1.5446644 1.5687449 1.6128883 1.6427668 1.6661141 1.6872259 1.7358043 1.8070738 1.8468774 1.9302058 1.9832242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.50000 0.86000 5108 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839941 -3.3839930 -3.3810614 -3.3810611 -3.3761797 -3.3761793 -2.0033467 -2.0033203 -2.0031971 -2.0031731 -2.0030037 -2.0029928 -2.0022863 -2.0022780 -2.0021662 -2.0020857 -1.4548313 -0.4301687 -0.3720114 -0.3648061 -0.2256130 -0.2068241 0.2114814 0.2403957 0.3263343 0.3291708 0.3368827 0.3519846 0.4078461 0.4118624 0.4397963 0.4535865 0.4559216 0.4642332 0.5475488 0.5982956 0.6213316 0.6281529 0.7465176 0.8562032 0.8684485 0.9304916 0.9585552 1.0252359 1.0404727 1.0576436 1.1011916 1.1174690 1.1346446 1.1930761 1.2106852 1.2189522 1.2261569 1.2709580 1.2863239 1.3039872 1.3547614 1.3738275 1.4473477 1.5645003 1.5713433 1.6115635 1.6221676 1.6539810 1.6969317 1.7274115 1.8059421 1.8578211 1.9247292 1.9823076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.86000 5109 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842899 -3.3840248 -3.3810347 -3.3807718 -3.3762073 -3.3761506 -2.0033668 -2.0033219 -2.0031958 -2.0031741 -2.0030136 -2.0030006 -2.0023091 -2.0022930 -2.0021741 -2.0020973 -1.4546018 -0.4283412 -0.3718111 -0.3681077 -0.2258145 -0.2046892 0.2131381 0.2357709 0.3261119 0.3298228 0.3383545 0.3526771 0.4065504 0.4089846 0.4368379 0.4537273 0.4596334 0.4655519 0.5424322 0.5865805 0.6173932 0.6227501 0.7498983 0.8569311 0.8786772 0.9299592 0.9612088 1.0367559 1.0426946 1.0642816 1.1085578 1.1175044 1.1451467 1.1879670 1.2085141 1.2165440 1.2264768 1.2727776 1.2826292 1.3056623 1.3422218 1.3845199 1.4699992 1.5617744 1.5808453 1.6013778 1.6280245 1.6397210 1.7119089 1.7201818 1.8061732 1.8679004 1.9148726 1.9730224 1.9904542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.54000 0.86000 5110 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845615 -3.3840519 -3.3810105 -3.3805065 -3.3762327 -3.3761238 -2.0033747 -2.0033226 -2.0031902 -2.0031759 -2.0030049 -2.0029898 -2.0023140 -2.0022916 -2.0021764 -2.0020931 -1.4543947 -0.4259876 -0.3718286 -0.3716456 -0.2258071 -0.2030094 0.2159701 0.2317686 0.3250022 0.3299566 0.3396545 0.3531951 0.4045655 0.4072696 0.4341210 0.4541381 0.4634053 0.4670361 0.5374078 0.5743701 0.6115224 0.6183447 0.7559722 0.8589676 0.8916590 0.9290807 0.9640757 1.0359680 1.0541626 1.0683651 1.1086361 1.1287200 1.1526510 1.1817291 1.2051442 1.2143690 1.2238578 1.2766850 1.2816500 1.3081816 1.3247149 1.4018318 1.4915939 1.5531228 1.5801759 1.5951596 1.6252783 1.6555011 1.7097755 1.7310327 1.8076168 1.8758154 1.9027610 1.9528762 1.9714715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.86000 5111 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3840763 -3.3809884 -3.3802709 -3.3762554 -3.3760998 -2.0033801 -2.0033200 -2.0031849 -2.0031678 -2.0029890 -2.0029547 -2.0022977 -2.0022775 -2.0021696 -2.0020785 -1.4542124 -0.4231615 -0.3755240 -0.3718768 -0.2256415 -0.2017514 0.2198027 0.2284095 0.3236293 0.3288529 0.3410410 0.3535242 0.4024886 0.4062682 0.4316363 0.4548530 0.4665948 0.4688542 0.5330554 0.5625336 0.6041462 0.6146067 0.7644320 0.8623418 0.9047078 0.9303481 0.9660616 1.0318741 1.0646644 1.0705261 1.1116843 1.1354739 1.1556339 1.1819092 1.2014455 1.2114502 1.2184541 1.2822563 1.2833425 1.3073844 1.3134603 1.4159372 1.5051964 1.5462937 1.5807427 1.5952815 1.6179999 1.6800235 1.7069689 1.7457984 1.8105501 1.8788302 1.8908276 1.9278642 1.9555117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.58000 0.86000 5112 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850097 -3.3840967 -3.3809703 -3.3800691 -3.3762744 -3.3760792 -2.0033771 -2.0033164 -2.0031794 -2.0031679 -2.0029979 -2.0029410 -2.0023152 -2.0023017 -2.0021651 -2.0020731 -1.4540573 -0.4199302 -0.3795488 -0.3720542 -0.2253833 -0.2008533 0.2243250 0.2257202 0.3219699 0.3268868 0.3423886 0.3537281 0.4007195 0.4056304 0.4293612 0.4558535 0.4685900 0.4712120 0.5298123 0.5517053 0.5960007 0.6114274 0.7745630 0.8657559 0.9147536 0.9369002 0.9671606 1.0264766 1.0694470 1.0739394 1.1129171 1.1369348 1.1578679 1.1863430 1.1980729 1.2083144 1.2132919 1.2856069 1.2890212 1.2955502 1.3178247 1.4212237 1.5072875 1.5464514 1.5863324 1.5966279 1.6204981 1.6860918 1.7221627 1.7577094 1.8154983 1.8725141 1.8808780 1.9046412 1.9450513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.60000 0.86000 5113 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851791 -3.3841141 -3.3809548 -3.3799034 -3.3762901 -3.3760623 -2.0033501 -2.0033090 -2.0031748 -2.0031575 -2.0030049 -2.0029305 -2.0023227 -2.0022940 -2.0021667 -2.0020707 -1.4539310 -0.4163812 -0.3837025 -0.3722616 -0.2250953 -0.2002436 0.2235516 0.2292622 0.3197363 0.3249150 0.3434699 0.3539166 0.3993223 0.4052716 0.4272940 0.4570557 0.4698892 0.4733582 0.5278443 0.5424573 0.5878772 0.6088221 0.7854543 0.8677254 0.9213127 0.9484966 0.9681125 1.0217095 1.0670483 1.0769709 1.1122483 1.1406386 1.1552481 1.1897364 1.1969002 1.2062067 1.2120168 1.2820823 1.2904108 1.2984420 1.3250242 1.4161084 1.5036395 1.5515533 1.5902481 1.5993844 1.6358785 1.6833868 1.7436092 1.7662071 1.8213467 1.8578047 1.8702270 1.8917592 1.9401977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.62000 0.86000 5114 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841276 -3.3809433 -3.3797776 -3.3763027 -3.3760498 -2.0033596 -2.0033112 -2.0031752 -2.0031620 -2.0030148 -2.0029466 -2.0023253 -2.0022995 -2.0021703 -2.0020781 -1.4538352 -0.4126461 -0.3878724 -0.3724577 -0.2248328 -0.1998539 0.2220182 0.2339195 0.3169345 0.3235583 0.3441713 0.3541458 0.3982910 0.4051355 0.4255079 0.4582999 0.4708685 0.4748046 0.5267509 0.5355181 0.5805631 0.6068258 0.7960411 0.8674933 0.9266563 0.9605895 0.9701321 1.0184732 1.0585248 1.0803912 1.1100443 1.1440157 1.1509927 1.1924302 1.1935173 1.2042621 1.2160442 1.2738967 1.2924624 1.3073252 1.3339761 1.4046823 1.4962250 1.5607228 1.5907608 1.6030830 1.6564926 1.6836591 1.7588840 1.7720274 1.8181664 1.8401162 1.8661116 1.8915571 1.9377354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.64000 0.86000 5115 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3841368 -3.3809353 -3.3796933 -3.3763111 -3.3760411 -2.0033683 -2.0033113 -2.0031796 -2.0031649 -2.0030016 -2.0029442 -2.0023568 -2.0022962 -2.0021632 -2.0020786 -1.4537707 -0.4089863 -0.3918123 -0.3726083 -0.2246359 -0.1996268 0.2210199 0.2376797 0.3142962 0.3227860 0.3445309 0.3543832 0.3976127 0.4051440 0.4241502 0.4593629 0.4715836 0.4755839 0.5252874 0.5320674 0.5748786 0.6054763 0.8049511 0.8656382 0.9305410 0.9701942 0.9744203 1.0139440 1.0533982 1.0834636 1.1015792 1.1433035 1.1548562 1.1884637 1.1931366 1.2046343 1.2215849 1.2673830 1.2940762 1.3162817 1.3427683 1.3922490 1.4879786 1.5703726 1.5901459 1.6057999 1.6695856 1.6942236 1.7671440 1.7776483 1.8007588 1.8232252 1.8763600 1.8980340 1.9373919 1.9886702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1285.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.810 529.085 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 1.32000 0.66000 0.86000 5116 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854417 -3.3841416 -3.3809317 -3.3796497 -3.3763149 -3.3760372 -2.0033633 -2.0033182 -2.0031792 -2.0031723 -2.0030032 -2.0029474 -2.0023582 -2.0022904 -2.0021628 -2.0020755 -1.4537383 -0.4061819 -0.3947540 -0.3726897 -0.2245313 -0.1995235 0.2205294 0.2398137 0.3126945 0.3224330 0.3446660 0.3545395 0.3972770 0.4051869 0.4234031 0.4599835 0.4719814 0.4758960 0.5236555 0.5314661 0.5716944 0.6047948 0.8103032 0.8638226 0.9323247 0.9736277 0.9828643 1.0057003 1.0560247 1.0856078 1.0908187 1.1435335 1.1594301 1.1841496 1.1925019 1.2055611 1.2253189 1.2635395 1.2947455 1.3224964 1.3483710 1.3837313 1.4825762 1.5769223 1.5888532 1.6071066 1.6732083 1.7091444 1.7701586 1.7820095 1.7875079 1.8088180 1.8900025 1.8991185 1.9450337 1.9688987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.32000 0.88000 5117 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838855 -3.3838185 -3.3812036 -3.3811362 -3.3764741 -3.3758978 -2.0033306 -2.0032753 -2.0031947 -2.0031648 -2.0031485 -2.0030427 -2.0023297 -2.0022572 -2.0021728 -2.0021254 -1.4573053 -0.4196209 -0.3827549 -0.3526538 -0.2487379 -0.2045044 0.2366111 0.2786813 0.3011939 0.3147600 0.3246200 0.3558753 0.3868946 0.4456448 0.4625903 0.4640476 0.4644791 0.4696812 0.5574813 0.6113784 0.6587634 0.6726069 0.7664599 0.8481819 0.8779315 0.9405432 0.9548492 0.9633991 1.0029188 1.0307456 1.0729906 1.0805425 1.0921601 1.1199267 1.1312578 1.2061183 1.2471619 1.2744839 1.2858770 1.2874302 1.3152174 1.3206033 1.4364117 1.5331055 1.5639438 1.6576670 1.6730665 1.6912669 1.7345864 1.7744583 1.8362556 1.8619604 1.9139729 1.9558193 1.9735729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.34000 0.88000 5118 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838875 -3.3835436 -3.3814794 -3.3811383 -3.3764438 -3.3759267 -2.0033288 -2.0032813 -2.0031963 -2.0031707 -2.0031240 -2.0030388 -2.0023158 -2.0022594 -2.0021669 -2.0021193 -1.4570145 -0.4229719 -0.3809969 -0.3525357 -0.2434574 -0.2075520 0.2331274 0.2803224 0.2987446 0.3159712 0.3262062 0.3538981 0.3907325 0.4439542 0.4604249 0.4605202 0.4618119 0.4678335 0.5557368 0.6166693 0.6534995 0.6695691 0.7663844 0.8467006 0.8862670 0.9320867 0.9517433 0.9685778 1.0013275 1.0357980 1.0685111 1.0762896 1.1016566 1.1242258 1.1452724 1.2098067 1.2390803 1.2758171 1.2887550 1.2898075 1.3134072 1.3362206 1.4554036 1.5235338 1.5456884 1.6561150 1.6684046 1.6971676 1.7415555 1.7757305 1.8411979 1.8612953 1.9178698 1.9522782 1.9795907 1.9889101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 811.133 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.36000 0.88000 5119 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839193 -3.3832226 -3.3818030 -3.3811109 -3.3764120 -3.3759574 -2.0033292 -2.0032942 -2.0032007 -2.0031819 -2.0031136 -2.0030373 -2.0023195 -2.0022639 -2.0021746 -2.0021217 -1.4567087 -0.4257887 -0.3792486 -0.3529747 -0.2381400 -0.2104381 0.2287199 0.2788444 0.2995817 0.3177718 0.3277432 0.3525940 0.3945353 0.4410379 0.4572370 0.4578467 0.4600967 0.4660138 0.5552587 0.6198546 0.6476303 0.6666640 0.7645108 0.8454017 0.8965596 0.9240178 0.9437610 0.9737309 1.0045796 1.0403620 1.0612278 1.0719792 1.1140961 1.1392735 1.1585647 1.2127974 1.2298511 1.2765943 1.2905813 1.2925510 1.3129910 1.3543066 1.4698256 1.5114387 1.5283477 1.6489456 1.6659091 1.7032616 1.7473160 1.7797970 1.8381854 1.8569489 1.9148019 1.9488364 1.9824156 1.9961730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.38000 0.88000 5120 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839536 -3.3828872 -3.3821411 -3.3810809 -3.3763782 -3.3759891 -2.0033226 -2.0032998 -2.0031999 -2.0031709 -2.0030885 -2.0030274 -2.0023165 -2.0022685 -2.0021721 -2.0021150 -1.4563932 -0.4280315 -0.3775701 -0.3539239 -0.2329852 -0.2130128 0.2240383 0.2740483 0.3035827 0.3201132 0.3291412 0.3518153 0.3981507 0.4368975 0.4543561 0.4565072 0.4578877 0.4642770 0.5556344 0.6208280 0.6416729 0.6634079 0.7614900 0.8440390 0.9034352 0.9191517 0.9398037 0.9753018 1.0089539 1.0407540 1.0616276 1.0718559 1.1255016 1.1585225 1.1704127 1.2151984 1.2208277 1.2769855 1.2918786 1.2961706 1.3144718 1.3732660 1.4700196 1.4987037 1.5236106 1.6427220 1.6608597 1.7045448 1.7538172 1.7835639 1.8273397 1.8439950 1.9148726 1.9592594 1.9816613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.40000 0.88000 5121 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839894 -3.3825445 -3.3824882 -3.3810498 -3.3763438 -3.3760221 -2.0033239 -2.0033095 -2.0032043 -2.0031774 -2.0030667 -2.0030238 -2.0023167 -2.0022719 -2.0021730 -2.0021101 -1.4560733 -0.4296733 -0.3760181 -0.3553376 -0.2282707 -0.2150544 0.2195841 0.2677731 0.3086701 0.3229340 0.3303053 0.3514464 0.4013669 0.4320715 0.4520621 0.4546819 0.4564962 0.4628152 0.5562261 0.6198220 0.6360876 0.6591079 0.7580527 0.8428506 0.8994524 0.9190148 0.9461142 0.9747697 1.0126678 1.0438631 1.0579499 1.0823766 1.1362359 1.1752599 1.1819507 1.2128497 1.2171634 1.2768640 1.2929936 1.3000527 1.3179142 1.3909745 1.4552527 1.4880360 1.5333061 1.6391661 1.6535530 1.7005009 1.7601677 1.7775328 1.8157998 1.8308372 1.9209540 1.9708526 1.9870088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.42000 0.88000 5122 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840255 -3.3828383 -3.3821991 -3.3810185 -3.3763091 -3.3760551 -2.0033265 -2.0033160 -2.0032030 -2.0031790 -2.0030582 -2.0030229 -2.0023179 -2.0022748 -2.0021747 -2.0021069 -1.4557542 -0.4306981 -0.3746413 -0.3571744 -0.2245729 -0.2160469 0.2157353 0.2610611 0.3136521 0.3260760 0.3311969 0.3514332 0.4039371 0.4270870 0.4502632 0.4519669 0.4561882 0.4619316 0.5562601 0.6171872 0.6312704 0.6532293 0.7547955 0.8427832 0.8892949 0.9223918 0.9549840 0.9772447 1.0173126 1.0475607 1.0579177 1.0951529 1.1438260 1.1846536 1.1945394 1.2092733 1.2186834 1.2763529 1.2939193 1.3035178 1.3238427 1.4039922 1.4360578 1.4862454 1.5455356 1.6376443 1.6467142 1.6931119 1.7541432 1.7625600 1.8169510 1.8214211 1.9277092 1.9757970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 0.88000 5123 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840616 -3.3831858 -3.3818566 -3.3809873 -3.3762746 -3.3760878 -2.0033267 -2.0033193 -2.0031980 -2.0031833 -2.0030420 -2.0030230 -2.0023147 -2.0022744 -2.0021740 -2.0021019 -1.4554411 -0.4311004 -0.3734768 -0.3593973 -0.2229390 -0.2150062 0.2127748 0.2543903 0.3180635 0.3289250 0.3321020 0.3517468 0.4056283 0.4222687 0.4473823 0.4512290 0.4556869 0.4618657 0.5550516 0.6129595 0.6275363 0.6457981 0.7521739 0.8448350 0.8789242 0.9270763 0.9564401 0.9895977 1.0235670 1.0464938 1.0669030 1.1078376 1.1445410 1.1902933 1.2016206 1.2141561 1.2200164 1.2755835 1.2943705 1.3053300 1.3323821 1.4119910 1.4159455 1.4980937 1.5552829 1.6314811 1.6486936 1.6833404 1.7254463 1.7577004 1.8156464 1.8255297 1.9325261 1.9773658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 0.88000 5124 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840963 -3.3835249 -3.3815221 -3.3809564 -3.3762409 -3.3761193 -2.0033234 -2.0033109 -2.0031902 -2.0031757 -2.0030204 -2.0030139 -2.0023065 -2.0022732 -2.0021660 -2.0020874 -1.4551385 -0.4308848 -0.3725464 -0.3619734 -0.2229936 -0.2123721 0.2109068 0.2480229 0.3218011 0.3300251 0.3340793 0.3523433 0.4063519 0.4178113 0.4438744 0.4523698 0.4549446 0.4625072 0.5522878 0.6067640 0.6248228 0.6375315 0.7506305 0.8493141 0.8710326 0.9303349 0.9559395 1.0064968 1.0302623 1.0466970 1.0792992 1.1199422 1.1383271 1.1937845 1.2067232 1.2194850 1.2222094 1.2749497 1.2931596 1.3050911 1.3435751 1.3956135 1.4219486 1.5201893 1.5614771 1.6229116 1.6558950 1.6721920 1.6982101 1.7484416 1.8126604 1.8367414 1.9335126 1.9790091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.48000 0.88000 5125 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841296 -3.3838515 -3.3812012 -3.3809272 -3.3762092 -3.3761500 -2.0033455 -2.0033228 -2.0031949 -2.0031712 -2.0030068 -2.0029999 -2.0023018 -2.0022782 -2.0021743 -2.0020873 -1.4548512 -0.4300673 -0.3718556 -0.3648723 -0.2234040 -0.2095385 0.2102590 0.2421214 0.3248383 0.3297531 0.3364730 0.3531402 0.4062208 0.4138418 0.4403882 0.4542009 0.4547391 0.4635514 0.5481479 0.5983299 0.6223004 0.6295110 0.7507605 0.8549593 0.8679457 0.9303997 0.9575308 1.0235645 1.0351898 1.0515991 1.0929799 1.1277597 1.1322106 1.1946580 1.2101647 1.2194382 1.2257741 1.2750216 1.2891480 1.3051703 1.3557926 1.3771212 1.4381913 1.5466952 1.5647800 1.6155791 1.6473209 1.6686562 1.6833015 1.7375012 1.8112966 1.8486148 1.9287617 1.9809845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.88000 5126 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841609 -3.3841598 -3.3809001 -3.3808995 -3.3761790 -3.3761787 -2.0033503 -2.0033234 -2.0031954 -2.0031744 -2.0029982 -2.0029883 -2.0023004 -2.0022813 -2.0021698 -2.0020839 -1.4545831 -0.4286725 -0.3713928 -0.3680660 -0.2236908 -0.2070379 0.2108830 0.2367927 0.3268253 0.3292551 0.3383595 0.3539977 0.4054857 0.4104653 0.4370943 0.4536797 0.4579368 0.4647846 0.5431495 0.5879094 0.6188146 0.6225397 0.7532392 0.8581178 0.8731920 0.9284418 0.9601470 1.0382079 1.0395378 1.0599228 1.1067153 1.1191114 1.1420529 1.1921949 1.2102315 1.2174313 1.2267146 1.2763029 1.2849100 1.3066536 1.3497532 1.3800268 1.4594712 1.5653687 1.5725114 1.6112803 1.6284221 1.6553013 1.6946163 1.7268107 1.8108325 1.8600160 1.9188772 1.9786685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.88000 5127 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844451 -3.3841899 -3.3808739 -3.3806222 -3.3762053 -3.3761509 -2.0033827 -2.0033238 -2.0031918 -2.0031733 -2.0029930 -2.0029810 -2.0023104 -2.0022899 -2.0021682 -2.0020873 -1.4543380 -0.4267364 -0.3715278 -0.3711277 -0.2237658 -0.2050001 0.2127474 0.2320996 0.3267381 0.3295604 0.3397547 0.3547992 0.4043806 0.4077869 0.4340652 0.4534785 0.4615327 0.4661051 0.5379000 0.5762832 0.6134874 0.6169599 0.7584731 0.8602417 0.8843314 0.9264660 0.9620914 1.0409178 1.0533678 1.0667821 1.1125368 1.1213214 1.1504856 1.1862771 1.2076656 1.2151805 1.2245475 1.2794218 1.2831655 1.3092645 1.3317303 1.3972703 1.4824995 1.5638514 1.5863109 1.6034380 1.6271275 1.6443716 1.7085394 1.7191767 1.8111170 1.8700057 1.9057465 1.9659342 1.9887338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.54000 0.88000 5128 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847019 -3.3842160 -3.3808508 -3.3803713 -3.3762293 -3.3761257 -2.0033745 -2.0033239 -2.0031832 -2.0031754 -2.0029827 -2.0029392 -2.0022870 -2.0022796 -2.0021663 -2.0020746 -1.4541191 -0.4243042 -0.3752161 -0.3710320 -0.2236509 -0.2034287 0.2157293 0.2280787 0.3255200 0.3295098 0.3410081 0.3554563 0.4030355 0.4059083 0.4313133 0.4536800 0.4649936 0.4675584 0.5329722 0.5643791 0.6065150 0.6124487 0.7663228 0.8634806 0.8973609 0.9261080 0.9629285 1.0412204 1.0651262 1.0699671 1.1144726 1.1308324 1.1552991 1.1820139 1.2043359 1.2129599 1.2199109 1.2833592 1.2849527 1.3119172 1.3163837 1.4137638 1.5027574 1.5591659 1.5882967 1.5951456 1.6264848 1.6583227 1.7066775 1.7296513 1.8121646 1.8770738 1.8915681 1.9446204 1.9716603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 805.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.88000 5129 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849267 -3.3842391 -3.3808311 -3.3801534 -3.3762503 -3.3761038 -2.0033919 -2.0033277 -2.0031846 -2.0031693 -2.0029886 -2.0029440 -2.0023181 -2.0023057 -2.0021717 -2.0020855 -1.4539293 -0.4214338 -0.3791014 -0.3710533 -0.2234050 -0.2022768 0.2196067 0.2247364 0.3240003 0.3282941 0.3423348 0.3559290 0.4016316 0.4047437 0.4288239 0.4543095 0.4674213 0.4696248 0.5288390 0.5529754 0.5986342 0.6086648 0.7761363 0.8673298 0.9093966 0.9297279 0.9629865 1.0371748 1.0702577 1.0758625 1.1171993 1.1354172 1.1570102 1.1842898 1.2001924 1.2099387 1.2141051 1.2859112 1.2901772 1.3005273 1.3193287 1.4244995 1.5139189 1.5556134 1.5887049 1.5948870 1.6227911 1.6794123 1.7066326 1.7441424 1.8141620 1.8763132 1.8808286 1.9205727 1.9579001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.58000 0.88000 5130 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842580 -3.3808142 -3.3799692 -3.3762678 -3.3760843 -2.0033831 -2.0033099 -2.0031769 -2.0031635 -2.0029920 -2.0029380 -2.0023239 -2.0023028 -2.0021611 -2.0020723 -1.4537708 -0.4181973 -0.3831287 -0.3711477 -0.2230947 -0.2014737 0.2220626 0.2240430 0.3221943 0.3263398 0.3436414 0.3562645 0.4003959 0.4040792 0.4265971 0.4553460 0.4686744 0.4721141 0.5258178 0.5427201 0.5905743 0.6055786 0.7869923 0.8706593 0.9174339 0.9398414 0.9629445 1.0302772 1.0715575 1.0807163 1.1150859 1.1407071 1.1568816 1.1889195 1.1976117 1.2075001 1.2105115 1.2850696 1.2905390 1.3000052 1.3271854 1.4258225 1.5146949 1.5570717 1.5895091 1.5978397 1.6310778 1.6825616 1.7253074 1.7564602 1.8172263 1.8659079 1.8743568 1.8999682 1.9493226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.100 81.594 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.60000 0.88000 5131 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852653 -3.3842734 -3.3808003 -3.3798226 -3.3762819 -3.3760687 -2.0033542 -2.0033098 -2.0031682 -2.0031527 -2.0029817 -2.0029371 -2.0023159 -2.0022927 -2.0021529 -2.0020718 -1.4536456 -0.4146931 -0.3872208 -0.3712723 -0.2227839 -0.2009443 0.2200323 0.2285714 0.3199060 0.3244882 0.3447443 0.3565126 0.3994263 0.4037539 0.4246518 0.4566732 0.4694556 0.4740996 0.5238802 0.5342556 0.5830929 0.6031731 0.7978126 0.8725738 0.9228607 0.9535083 0.9637196 1.0235311 1.0658936 1.0841112 1.1124947 1.1469244 1.1534000 1.1930531 1.1956698 1.2065731 1.2110142 1.2765067 1.2926631 1.3088091 1.3373038 1.4184384 1.5091458 1.5628067 1.5900402 1.5995812 1.6507503 1.6801915 1.7472626 1.7659948 1.8186051 1.8526766 1.8663974 1.8897654 1.9445444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.62000 0.88000 5132 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853750 -3.3842851 -3.3807913 -3.3797179 -3.3762924 -3.3760584 -2.0033705 -2.0033202 -2.0031772 -2.0031607 -2.0029940 -2.0029460 -2.0023412 -2.0023023 -2.0021591 -2.0020756 -1.4535551 -0.4110846 -0.3912345 -0.3713901 -0.2225252 -0.2006204 0.2186109 0.2325890 0.3173549 0.3232356 0.3455318 0.3567045 0.3987407 0.4036451 0.4230822 0.4580650 0.4699239 0.4753668 0.5222920 0.5285667 0.5769136 0.6014474 0.8073392 0.8729731 0.9268859 0.9640012 0.9688295 1.0179284 1.0561048 1.0876060 1.1067277 1.1491825 1.1549000 1.1911054 1.1957088 1.2055345 1.2154023 1.2686160 1.2942575 1.3179212 1.3481807 1.4068602 1.5004059 1.5707528 1.5895519 1.6014089 1.6692520 1.6836405 1.7627488 1.7739108 1.8098535 1.8363866 1.8681628 1.8911935 1.9407559 1.9916051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.64000 0.88000 5133 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854416 -3.3842920 -3.3807855 -3.3796538 -3.3762985 -3.3760521 -2.0033738 -2.0033212 -2.0031812 -2.0031618 -2.0029969 -2.0029465 -2.0023609 -2.0022981 -2.0021611 -2.0020745 -1.4535004 -0.4077727 -0.3947830 -0.3714725 -0.2223554 -0.2004481 0.2177728 0.2354110 0.3153323 0.3225485 0.3459877 0.3568403 0.3983333 0.4036492 0.4220423 0.4591800 0.4701524 0.4760205 0.5201630 0.5265040 0.5727718 0.6004094 0.8141001 0.8725276 0.9290874 0.9667449 0.9807727 1.0111418 1.0506173 1.0898902 1.0981433 1.1505059 1.1596720 1.1860741 1.1963302 1.2060465 1.2201279 1.2630090 1.2953792 1.3260035 1.3570369 1.3962475 1.4925211 1.5781366 1.5877452 1.6031746 1.6726278 1.7012240 1.7716162 1.7822005 1.7931980 1.8205285 1.8800413 1.8972092 1.9397676 1.9704292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.66000 0.88000 5134 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854635 -3.3842940 -3.3807833 -3.3796315 -3.3763000 -3.3760494 -2.0033543 -2.0033122 -2.0031698 -2.0031513 -2.0029932 -2.0029436 -2.0023596 -2.0022874 -2.0021587 -2.0020675 -1.4534821 -0.4061157 -0.3965175 -0.3715018 -0.2222962 -0.2003942 0.2174974 0.2364352 0.3145639 0.3223292 0.3461353 0.3568926 0.3982020 0.4036682 0.4216766 0.4596178 0.4702168 0.4762228 0.5191037 0.5262145 0.5713033 0.6000646 0.8165916 0.8722116 0.9297047 0.9676885 0.9882656 1.0051984 1.0501174 1.0898247 1.0945766 1.1513954 1.1621781 1.1837666 1.1966235 1.2066905 1.2222262 1.2609057 1.2958947 1.3296504 1.3605660 1.3917589 1.4893277 1.5826292 1.5852748 1.6038999 1.6729549 1.7109927 1.7777492 1.7794141 1.7896423 1.8118387 1.8895234 1.8971537 1.9481298 1.9525431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.30000 0.90000 5135 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840113 -3.3839497 -3.3810706 -3.3810077 -3.3765033 -3.3758706 -2.0033298 -2.0032745 -2.0031953 -2.0031762 -2.0031469 -2.0030596 -2.0023394 -2.0022809 -2.0021795 -2.0021361 -1.4575944 -0.4158926 -0.3844346 -0.3530764 -0.2540410 -0.2014996 0.2386609 0.2773458 0.3042588 0.3139146 0.3233141 0.3582402 0.3831669 0.4470306 0.4630773 0.4674371 0.4687204 0.4715893 0.5599689 0.6052627 0.6632713 0.6766205 0.7644750 0.8507278 0.8721320 0.9485986 0.9498260 0.9664923 1.0078328 1.0257157 1.0608195 1.0875011 1.0902072 1.1165955 1.1212925 1.2017148 1.2538131 1.2734786 1.2809129 1.2853035 1.3089586 1.3176291 1.4171644 1.5428240 1.5836284 1.6567347 1.6786054 1.6853227 1.7255553 1.7734024 1.8250337 1.8625662 1.9119460 1.9354127 1.9810720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.32000 0.90000 5136 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840146 -3.3836835 -3.3813375 -3.3810088 -3.3764737 -3.3758981 -2.0033277 -2.0032811 -2.0031943 -2.0031613 -2.0031451 -2.0030600 -2.0023318 -2.0022550 -2.0021775 -2.0021225 -1.4572874 -0.4195576 -0.3826101 -0.3529428 -0.2486281 -0.2045480 0.2362164 0.2799599 0.2998464 0.3150095 0.3244018 0.3563363 0.3868876 0.4454140 0.4623544 0.4640080 0.4647729 0.4694547 0.5572449 0.6106820 0.6575275 0.6732757 0.7669834 0.8504077 0.8785181 0.9401693 0.9500825 0.9691725 1.0056701 1.0286518 1.0639952 1.0760647 1.0995543 1.1218542 1.1321474 1.2060293 1.2470155 1.2751579 1.2855965 1.2875860 1.3154359 1.3213544 1.4363238 1.5331617 1.5635653 1.6597546 1.6746360 1.6951680 1.7352116 1.7697886 1.8359495 1.8649629 1.9125563 1.9477219 1.9756085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.34000 0.90000 5137 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840460 -3.3833713 -3.3816516 -3.3809818 -3.3764426 -3.3759281 -2.0033275 -2.0032890 -2.0031992 -2.0031823 -2.0031203 -2.0030369 -2.0023175 -2.0022602 -2.0021725 -2.0021236 -1.4569609 -0.4227251 -0.3807513 -0.3533719 -0.2430700 -0.2075247 0.2321943 0.2817457 0.2966896 0.3167014 0.3258162 0.3550719 0.3906260 0.4428227 0.4605096 0.4608131 0.4620505 0.4673572 0.5558863 0.6142481 0.6510987 0.6700640 0.7673243 0.8498863 0.8885275 0.9312254 0.9427218 0.9738860 1.0076667 1.0333900 1.0578613 1.0687693 1.1148739 1.1311698 1.1477732 1.2094841 1.2388565 1.2768270 1.2887309 1.2899653 1.3146617 1.3371458 1.4548120 1.5197863 1.5405978 1.6552588 1.6747400 1.7051400 1.7438879 1.7695049 1.8411186 1.8666001 1.9149948 1.9434284 1.9830273 1.9857944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.36000 0.90000 5138 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840802 -3.3830424 -3.3819835 -3.3809526 -3.3764093 -3.3759597 -2.0033260 -2.0032965 -2.0032042 -2.0031742 -2.0031027 -2.0030289 -2.0023180 -2.0022622 -2.0021745 -2.0021187 -1.4566205 -0.4253489 -0.3789189 -0.3543115 -0.2375352 -0.2103116 0.2274084 0.2787963 0.2983877 0.3189285 0.3273921 0.3542377 0.3942588 0.4390766 0.4574825 0.4586386 0.4603272 0.4652668 0.5555975 0.6157824 0.6445536 0.6666578 0.7658678 0.8486310 0.8992293 0.9250570 0.9353238 0.9754975 1.0107844 1.0346688 1.0534834 1.0707459 1.1274516 1.1475364 1.1623823 1.2121749 1.2299184 1.2780013 1.2904739 1.2936047 1.3156036 1.3550656 1.4684687 1.5054841 1.5200191 1.6494166 1.6729755 1.7084798 1.7517630 1.7753352 1.8382824 1.8609747 1.9123061 1.9484789 1.9787024 1.9942109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.38000 0.90000 5139 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841160 -3.3827030 -3.3823271 -3.3809219 -3.3763751 -3.3759920 -2.0033240 -2.0033052 -2.0032043 -2.0031775 -2.0030820 -2.0030258 -2.0023197 -2.0022679 -2.0021739 -2.0021142 -1.4562719 -0.4273954 -0.3771720 -0.3557101 -0.2322017 -0.2127854 0.2225175 0.2724842 0.3033043 0.3216318 0.3289739 0.3536820 0.3976224 0.4345052 0.4547836 0.4561015 0.4594559 0.4633090 0.5558538 0.6153517 0.6384055 0.6624884 0.7633473 0.8465983 0.9024555 0.9233320 0.9358412 0.9746010 1.0124615 1.0364169 1.0507299 1.0814481 1.1382547 1.1646274 1.1766444 1.2145236 1.2209695 1.2786374 1.2918273 1.2978697 1.3183946 1.3740137 1.4652360 1.4934221 1.5139244 1.6451690 1.6676101 1.7042258 1.7623162 1.7802922 1.8301116 1.8432002 1.9160279 1.9639831 1.9769323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.40000 0.90000 5140 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841519 -3.3826771 -3.3823579 -3.3808910 -3.3763405 -3.3760247 -2.0033244 -2.0033140 -2.0032021 -2.0031794 -2.0030638 -2.0030208 -2.0023171 -2.0022717 -2.0021730 -2.0021089 -1.4559211 -0.4288425 -0.3755650 -0.3575214 -0.2272932 -0.2147809 0.2179997 0.2652414 0.3088106 0.3247127 0.3304272 0.3533559 0.4005047 0.4295985 0.4522320 0.4535006 0.4589388 0.4619203 0.5559404 0.6131947 0.6331101 0.6569536 0.7604613 0.8447962 0.8949628 0.9256737 0.9451923 0.9746523 1.0145610 1.0382072 1.0530269 1.0948529 1.1474064 1.1772495 1.1915372 1.2133919 1.2165941 1.2788340 1.2929622 1.3022585 1.3234423 1.3917097 1.4474753 1.4830162 1.5246090 1.6434779 1.6588427 1.6975746 1.7702712 1.7755267 1.8198447 1.8286817 1.9244026 1.9736534 1.9847471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.90000 5141 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841883 -3.3830267 -3.3820134 -3.3808598 -3.3763057 -3.3760572 -2.0033225 -2.0033135 -2.0031912 -2.0031806 -2.0030467 -2.0030201 -2.0023141 -2.0022718 -2.0021677 -2.0020995 -1.4555735 -0.4296793 -0.3741434 -0.3597043 -0.2232628 -0.2159080 0.2142050 0.2579087 0.3139738 0.3278875 0.3317097 0.3532907 0.4026791 0.4247263 0.4488143 0.4523753 0.4577957 0.4617751 0.5551202 0.6094987 0.6289838 0.6497640 0.7577858 0.8446642 0.8848276 0.9293476 0.9510238 0.9831532 1.0182529 1.0385165 1.0615987 1.1081570 1.1521008 1.1856248 1.2031516 1.2111974 1.2183064 1.2786709 1.2938428 1.3057379 1.3312208 1.4051033 1.4265891 1.4832419 1.5372962 1.6433655 1.6497428 1.6905388 1.7529650 1.7714677 1.8188454 1.8230019 1.9324116 1.9732262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.44000 0.90000 5142 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842240 -3.3833714 -3.3816743 -3.3808292 -3.3762715 -3.3760894 -2.0033260 -2.0033144 -2.0031904 -2.0031759 -2.0030362 -2.0030183 -2.0023072 -2.0022722 -2.0021659 -2.0020953 -1.4552345 -0.4299050 -0.3729401 -0.3622224 -0.2212488 -0.2150934 0.2113899 0.2508339 0.3184896 0.3302346 0.3333177 0.3535547 0.4039739 0.4201210 0.4450405 0.4526299 0.4562671 0.4624834 0.5528977 0.6042578 0.6259535 0.6412140 0.7558474 0.8470971 0.8761274 0.9309925 0.9528268 0.9997957 1.0228986 1.0407187 1.0731908 1.1205464 1.1494543 1.1911653 1.2065821 1.2175880 1.2203297 1.2784122 1.2937314 1.3069953 1.3415921 1.4047907 1.4157865 1.4975408 1.5477860 1.6345599 1.6525868 1.6828662 1.7246028 1.7624547 1.8197136 1.8283024 1.9368925 1.9734090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.46000 0.90000 5143 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842584 -3.3837048 -3.3813464 -3.3807990 -3.3762384 -3.3761207 -2.0033256 -2.0033147 -2.0031888 -2.0031766 -2.0030100 -2.0030053 -2.0023055 -2.0022721 -2.0021614 -2.0020853 -1.4549094 -0.4295291 -0.3719725 -0.3650436 -0.2211727 -0.2124801 0.2097311 0.2442093 0.3223095 0.3307904 0.3357835 0.3541746 0.4043804 0.4159387 0.4412637 0.4541274 0.4548224 0.4635161 0.5492286 0.5972948 0.6233422 0.6321727 0.7552884 0.8520091 0.8707310 0.9294308 0.9550714 1.0188219 1.0282281 1.0461239 1.0863762 1.1318176 1.1410916 1.1943334 1.2091800 1.2193926 1.2249012 1.2786287 1.2913656 1.3069645 1.3542799 1.3841173 1.4293125 1.5212632 1.5553308 1.6239027 1.6599565 1.6749729 1.6966133 1.7497180 1.8182785 1.8400553 1.9341670 1.9766553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.48000 0.90000 5144 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842912 -3.3840235 -3.3810347 -3.3807709 -3.3762069 -3.3761505 -2.0033495 -2.0033174 -2.0031903 -2.0031749 -2.0030026 -2.0029980 -2.0023021 -2.0022777 -2.0021584 -2.0020848 -1.4546029 -0.4285716 -0.3712417 -0.3681386 -0.2214672 -0.2096950 0.2093280 0.2381558 0.3254103 0.3303018 0.3381238 0.3550763 0.4040607 0.4122914 0.4376503 0.4536423 0.4566311 0.4646705 0.5444664 0.5884533 0.6201136 0.6236969 0.7568650 0.8576711 0.8706276 0.9264698 0.9569780 1.0344311 1.0374624 1.0541691 1.1002414 1.1300739 1.1422135 1.1944722 1.2104069 1.2182516 1.2268220 1.2796384 1.2872692 1.3080057 1.3570944 1.3764962 1.4484112 1.5490679 1.5601925 1.6147264 1.6533732 1.6709600 1.6823209 1.7365028 1.8170826 1.8521845 1.9244927 1.9797436 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.90000 5145 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843218 -3.3843212 -3.3807450 -3.3807442 -3.3761785 -3.3761782 -2.0033681 -2.0033275 -2.0031914 -2.0031782 -2.0029859 -2.0029743 -2.0023110 -2.0023005 -2.0021701 -2.0020876 -1.4543194 -0.4270617 -0.3714789 -0.3707328 -0.2216256 -0.2072948 0.2101985 0.2327488 0.3275620 0.3293748 0.3399081 0.3561124 0.4032783 0.4092567 0.4342977 0.4528311 0.4598153 0.4658495 0.5391523 0.5779443 0.6153678 0.6165701 0.7611637 0.8613590 0.8778559 0.9238188 0.9576478 1.0413404 1.0536099 1.0634228 1.1135021 1.1208955 1.1507403 1.1908650 1.2093742 1.2157692 1.2251492 1.2819168 1.2847346 1.3104317 1.3392989 1.3924542 1.4710134 1.5629283 1.5762092 1.6084846 1.6346084 1.6581030 1.6949465 1.7245276 1.8162581 1.8634752 1.9107151 1.9752894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.90000 5146 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845925 -3.3843487 -3.3807197 -3.3804801 -3.3762031 -3.3761508 -2.0033845 -2.0033193 -2.0031755 -2.0031670 -2.0029833 -2.0029386 -2.0023015 -2.0022848 -2.0021713 -2.0020691 -1.4540628 -0.4250391 -0.3750353 -0.3704171 -0.2215811 -0.2053805 0.2122734 0.2280397 0.3274547 0.3292760 0.3412847 0.3571256 0.4022835 0.4069051 0.4312572 0.4524777 0.4632675 0.4670254 0.5338368 0.5664575 0.6087784 0.6110590 0.7682496 0.8645529 0.8895760 0.9225872 0.9572634 1.0468248 1.0667446 1.0705294 1.1165515 1.1254400 1.1567694 1.1853002 1.2066531 1.2136678 1.2212165 1.2842906 1.2868146 1.3141514 1.3220405 1.4100863 1.4939182 1.5639551 1.5897769 1.6066570 1.6257197 1.6510092 1.7068383 1.7183422 1.8158245 1.8728585 1.8952632 1.9601357 1.9882594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.54000 0.90000 5147 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848343 -3.3843738 -3.3806990 -3.3802452 -3.3762257 -3.3761276 -2.0034026 -2.0033313 -2.0031766 -2.0031711 -2.0029791 -2.0029413 -2.0022990 -2.0022894 -2.0021704 -2.0020751 -1.4538365 -0.4225530 -0.3787756 -0.3702576 -0.2213705 -0.2039367 0.2153835 0.2240442 0.3259476 0.3290285 0.3425788 0.3579879 0.4012385 0.4052264 0.4285208 0.4526391 0.4663981 0.4683411 0.5289980 0.5548346 0.6012381 0.6064757 0.7775883 0.8683108 0.9024364 0.9241598 0.9563716 1.0471829 1.0736519 1.0774436 1.1196733 1.1315255 1.1589084 1.1836645 1.2027216 1.2110835 1.2158053 1.2861614 1.2916564 1.3064203 1.3207460 1.4243087 1.5124252 1.5632819 1.5873482 1.6021974 1.6289824 1.6619538 1.7040730 1.7301755 1.8157801 1.8786190 1.8801670 1.9385647 1.9731726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.56000 0.90000 5148 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850413 -3.3843954 -3.3806805 -3.3800443 -3.3762451 -3.3761068 -2.0033958 -2.0033265 -2.0031755 -2.0031594 -2.0029820 -2.0029406 -2.0023322 -2.0023078 -2.0021769 -2.0020803 -1.4536434 -0.4196651 -0.3826599 -0.3702114 -0.2210579 -0.2029028 0.2192472 0.2207721 0.3242250 0.3276435 0.3439429 0.3586412 0.4002634 0.4041660 0.4260870 0.4533568 0.4680684 0.4705804 0.5250173 0.5438497 0.5933020 0.6028009 0.7882565 0.8721574 0.9128940 0.9313271 0.9556081 1.0409160 1.0759921 1.0851720 1.1184498 1.1380447 1.1588396 1.1874358 1.1987794 1.2084413 1.2117782 1.2876316 1.2908625 1.3023596 1.3287943 1.4313556 1.5213561 1.5630059 1.5840738 1.6019859 1.6321133 1.6780263 1.7083580 1.7447562 1.8163056 1.8675429 1.8788849 1.9159949 1.9614585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 814.812 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.58000 0.90000 5149 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852110 -3.3844127 -3.3806653 -3.3798779 -3.3762606 -3.3760890 -2.0033524 -2.0033181 -2.0031650 -2.0031525 -2.0029731 -2.0029292 -2.0023307 -2.0022904 -2.0021601 -2.0020661 -1.4534861 -0.4164534 -0.3866319 -0.3702356 -0.2207120 -0.2022014 0.2181815 0.2234953 0.3222829 0.3256753 0.3452655 0.3591004 0.3994435 0.4035980 0.4239677 0.4546066 0.4687112 0.4729985 0.5220759 0.5341830 0.5857022 0.5999454 0.7991329 0.8754669 0.9192597 0.9446028 0.9556873 1.0318585 1.0735648 1.0901137 1.1140219 1.1469459 1.1565269 1.1922695 1.1970653 1.2073165 1.2097030 1.2790947 1.2924043 1.3103017 1.3396477 1.4293808 1.5203251 1.5653483 1.5828838 1.6031800 1.6458763 1.6789169 1.7298276 1.7576870 1.8167223 1.8580404 1.8729171 1.8980074 1.9538782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.60000 0.90000 5150 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853408 -3.3844257 -3.3806535 -3.3797519 -3.3762730 -3.3760764 -2.0033570 -2.0033184 -2.0031673 -2.0031555 -2.0029651 -2.0029339 -2.0023178 -2.0022927 -2.0021470 -2.0020704 -1.4533664 -0.4130309 -0.3906018 -0.3702920 -0.2203958 -0.2017549 0.2162817 0.2275663 0.3200214 0.3239513 0.3463754 0.3593978 0.3988210 0.4033654 0.4222063 0.4562420 0.4688867 0.4748109 0.5199153 0.5266504 0.5791512 0.5978346 0.8089660 0.8779949 0.9234889 0.9558937 0.9612071 1.0232923 1.0632131 1.0939823 1.1101937 1.1519078 1.1572396 1.1938937 1.1966378 1.2074623 1.2102850 1.2703240 1.2943860 1.3196996 1.3521299 1.4206364 1.5129321 1.5694421 1.5834152 1.6042516 1.6666477 1.6767475 1.7520341 1.7685508 1.8137542 1.8470912 1.8672826 1.8898419 1.9482566 1.9953098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.62000 0.90000 5151 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3844352 -3.3806458 -3.3796683 -3.3762812 -3.3760679 -2.0033715 -2.0033120 -2.0031742 -2.0031540 -2.0029878 -2.0029436 -2.0023580 -2.0022923 -2.0021565 -2.0020737 -1.4532858 -0.4096178 -0.3943689 -0.3703483 -0.2201580 -0.2014975 0.2150319 0.2308417 0.3178338 0.3228482 0.3471573 0.3595721 0.3984050 0.4033238 0.4209100 0.4579361 0.4687084 0.4759321 0.5174871 0.5225895 0.5742754 0.5964386 0.8164871 0.8797733 0.9259135 0.9583910 0.9761863 1.0159403 1.0513172 1.0959718 1.1049006 1.1541195 1.1621885 1.1888266 1.1991905 1.2069783 1.2143463 1.2631570 1.2958386 1.3288462 1.3639141 1.4097227 1.5035865 1.5727023 1.5852796 1.6053815 1.6727320 1.6908064 1.7678049 1.7786975 1.8030414 1.8327888 1.8716541 1.8921623 1.9416542 1.9752276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.64000 0.90000 5152 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854740 -3.3844399 -3.3806422 -3.3796249 -3.3762852 -3.3760637 -2.0033692 -2.0033172 -2.0031775 -2.0031556 -2.0029881 -2.0029440 -2.0023623 -2.0022874 -2.0021580 -2.0020718 -1.4532453 -0.4069077 -0.3972521 -0.3703823 -0.2200310 -0.2013811 0.2144135 0.2326894 0.3164844 0.3223244 0.3475572 0.3596580 0.3981988 0.4033423 0.4202135 0.4591171 0.4684226 0.4764489 0.5153141 0.5215386 0.5716568 0.5957436 0.8205809 0.8807594 0.9267976 0.9600188 0.9892209 1.0083679 1.0443318 1.0939236 1.1030234 1.1566989 1.1658190 1.1844816 1.1997987 1.2073821 1.2176668 1.2589879 1.2964375 1.3352890 1.3714607 1.4019294 1.4970737 1.5741976 1.5870027 1.6061712 1.6717994 1.7067001 1.7770264 1.7871000 1.7904266 1.8202598 1.8813420 1.8982236 1.9350322 1.9595196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.237 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.28000 0.92000 5153 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841327 -3.3840754 -3.3809430 -3.3808857 -3.3765309 -3.3758447 -2.0033275 -2.0032699 -2.0031943 -2.0031774 -2.0031583 -2.0030886 -2.0023528 -2.0023105 -2.0021941 -2.0021470 -1.4578950 -0.4118844 -0.3861517 -0.3535157 -0.2594286 -0.1985111 0.2390495 0.2765835 0.3076292 0.3132056 0.3231508 0.3605223 0.3795747 0.4484302 0.4630909 0.4708138 0.4728837 0.4738888 0.5635344 0.5991311 0.6682684 0.6807900 0.7599059 0.8523854 0.8681103 0.9439786 0.9553321 0.9695593 1.0109672 1.0253448 1.0493908 1.0875926 1.0948904 1.1019396 1.1256605 1.1965209 1.2571531 1.2709845 1.2754510 1.2829006 1.3013694 1.3204775 1.3990341 1.5516563 1.6021452 1.6528061 1.6757208 1.6817636 1.7158994 1.7754113 1.8101395 1.8607211 1.9177944 1.9186693 1.9827480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.30000 0.92000 5154 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841357 -3.3838189 -3.3811987 -3.3808861 -3.3765024 -3.3758709 -2.0033248 -2.0032760 -2.0031916 -2.0031610 -2.0031489 -2.0030582 -2.0023343 -2.0022854 -2.0021781 -2.0021314 -1.4575764 -0.4158298 -0.3842934 -0.3533738 -0.2539528 -0.2014980 0.2382925 0.2781947 0.3033466 0.3141892 0.3229993 0.3587132 0.3831670 0.4468873 0.4628263 0.4674168 0.4687568 0.4715360 0.5598776 0.6045415 0.6621396 0.6771473 0.7650028 0.8532810 0.8722475 0.9454289 0.9488697 0.9708239 1.0094901 1.0251132 1.0541378 1.0823311 1.0946463 1.1181777 1.1246980 1.2015745 1.2538204 1.2739636 1.2804589 1.2854881 1.3097657 1.3181822 1.4169629 1.5428699 1.5815362 1.6600804 1.6779225 1.6901334 1.7267543 1.7700512 1.8249485 1.8645088 1.9110333 1.9306395 1.9796266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.32000 0.92000 5155 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841665 -3.3835165 -3.3815039 -3.3808604 -3.3764723 -3.3759000 -2.0033274 -2.0032898 -2.0031986 -2.0031832 -2.0031422 -2.0030585 -2.0023224 -2.0022919 -2.0021791 -2.0021348 -1.4572335 -0.4193197 -0.3823588 -0.3538016 -0.2482461 -0.2044824 0.2352376 0.2814451 0.2977400 0.3157834 0.3239274 0.3575336 0.3868152 0.4445683 0.4617699 0.4640001 0.4654338 0.4691877 0.5576127 0.6083057 0.6552209 0.6736188 0.7679694 0.8539381 0.8805678 0.9370064 0.9421623 0.9747485 1.0107662 1.0286014 1.0506981 1.0715863 1.1101421 1.1289651 1.1366118 1.2053797 1.2467509 1.2760294 1.2850722 1.2877273 1.3165618 1.3226690 1.4355603 1.5292030 1.5563980 1.6597143 1.6795095 1.7047832 1.7393709 1.7632107 1.8367683 1.8697711 1.9094048 1.9333803 1.9820933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 866.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.34000 0.92000 5156 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842003 -3.3831951 -3.3818282 -3.3808315 -3.3764396 -3.3759308 -2.0033294 -2.0032934 -2.0032043 -2.0031749 -2.0031190 -2.0030338 -2.0023239 -2.0022954 -2.0021761 -2.0021309 -1.4568722 -0.4222995 -0.3804074 -0.3547410 -0.2424695 -0.2073533 0.2307345 0.2827355 0.2944672 0.3179134 0.3254793 0.3567170 0.3904282 0.4412106 0.4599267 0.4607307 0.4633254 0.4667901 0.5565660 0.6102270 0.6481540 0.6700052 0.7686396 0.8533669 0.8920812 0.9294784 0.9339531 0.9762532 1.0124079 1.0301229 1.0469070 1.0711703 1.1273829 1.1383565 1.1537871 1.2083647 1.2387752 1.2779996 1.2885391 1.2906224 1.3172140 1.3382424 1.4534308 1.5126059 1.5311673 1.6553534 1.6810572 1.7140372 1.7458137 1.7674218 1.8419537 1.8726747 1.9099834 1.9341159 1.9831996 1.9877192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.36000 0.92000 5157 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842358 -3.3828602 -3.3821674 -3.3808016 -3.3764059 -3.3759625 -2.0033229 -2.0033021 -2.0032051 -2.0031833 -2.0030937 -2.0030319 -2.0023247 -2.0023001 -2.0021745 -2.0021227 -1.4564987 -0.4247297 -0.3784999 -0.3561354 -0.2367821 -0.2100067 0.2256572 0.2774576 0.2979077 0.3205150 0.3273224 0.3560659 0.3938714 0.4369433 0.4573137 0.4578818 0.4622921 0.4643593 0.5563324 0.6102971 0.6414590 0.6658641 0.7675751 0.8510824 0.9020431 0.9263669 0.9283161 0.9748413 1.0119164 1.0297614 1.0468722 1.0810250 1.1401864 1.1527127 1.1703396 1.2109857 1.2299835 1.2794548 1.2902959 1.2950617 1.3193632 1.3560790 1.4660096 1.4969455 1.5090787 1.6511907 1.6795744 1.7094456 1.7553503 1.7787942 1.8392615 1.8647959 1.9091575 1.9463971 1.9761020 1.9949360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.38000 0.92000 5158 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842719 -3.3825173 -3.3825150 -3.3807701 -3.3763714 -3.3759946 -2.0033181 -2.0033105 -2.0031957 -2.0031766 -2.0030787 -2.0030246 -2.0023215 -2.0022888 -2.0021697 -2.0021134 -1.4561192 -0.4265825 -0.3766938 -0.3579326 -0.2313411 -0.2123414 0.2206447 0.2697824 0.3036558 0.3235139 0.3292302 0.3555129 0.3969770 0.4321733 0.4540475 0.4556087 0.4617940 0.4622460 0.5562877 0.6086809 0.6355878 0.6606142 0.7655231 0.8479366 0.9000613 0.9280441 0.9336835 0.9727117 1.0118232 1.0296649 1.0515687 1.0949692 1.1499162 1.1672715 1.1866419 1.2135719 1.2211687 1.2805313 1.2917974 1.3002327 1.3237054 1.3749971 1.4584105 1.4864395 1.5036938 1.6486724 1.6730587 1.7005595 1.7676015 1.7852117 1.8338787 1.8436579 1.9169778 1.9644585 1.9737423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.40000 0.92000 5159 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843085 -3.3828655 -3.3821726 -3.3807391 -3.3763365 -3.3760276 -2.0033223 -2.0033142 -2.0031954 -2.0031856 -2.0030575 -2.0030216 -2.0023227 -2.0022884 -2.0021695 -2.0021065 -1.4557398 -0.4278409 -0.3750412 -0.3600877 -0.2263215 -0.2142437 0.2161425 0.2617944 0.3094550 0.3267555 0.3310289 0.3550910 0.3995306 0.4272862 0.4503562 0.4540640 0.4595373 0.4625275 0.5556934 0.6056007 0.6308735 0.6537850 0.7631510 0.8457481 0.8908840 0.9304944 0.9432478 0.9762294 1.0136503 1.0310163 1.0598308 1.1092663 1.1569824 1.1785291 1.2014258 1.2134892 1.2161580 1.2809930 1.2928724 1.3050830 1.3304030 1.3926037 1.4380564 1.4771129 1.5159504 1.6484437 1.6613398 1.6942959 1.7711371 1.7827053 1.8242689 1.8314750 1.9279255 1.9710594 1.9819784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1185.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.42000 0.92000 5160 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843447 -3.3832137 -3.3818301 -3.3807080 -3.3763014 -3.3760600 -2.0033253 -2.0033146 -2.0031828 -2.0031807 -2.0030422 -2.0030165 -2.0023165 -2.0022883 -2.0021672 -2.0020980 -1.4553665 -0.4284987 -0.3735836 -0.3625607 -0.2220273 -0.2154742 0.2124724 0.2540096 0.3147225 0.3298208 0.3327284 0.3549370 0.4013430 0.4225573 0.4464023 0.4535277 0.4573232 0.4632555 0.5539306 0.6011965 0.6273444 0.6453332 0.7610761 0.8459850 0.8817614 0.9305892 0.9482290 0.9898323 1.0173114 1.0351141 1.0702850 1.1225646 1.1587840 1.1866164 1.2084546 1.2145211 1.2182962 1.2812545 1.2934150 1.3083398 1.3399271 1.4063391 1.4162359 1.4804654 1.5289335 1.6463896 1.6523325 1.6894474 1.7528064 1.7754862 1.8228356 1.8299353 1.9378482 1.9681933 1.9973662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1052.737 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.44000 0.92000 5161 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843800 -3.3835540 -3.3814958 -3.3806775 -3.3762676 -3.3760917 -2.0033282 -2.0033162 -2.0031797 -2.0031763 -2.0030307 -2.0030042 -2.0023063 -2.0022707 -2.0021610 -2.0020900 -1.4550050 -0.4285602 -0.3723497 -0.3653166 -0.2194948 -0.2150624 0.2098631 0.2466562 0.3192805 0.3315873 0.3349524 0.3552066 0.4023102 0.4181723 0.4423872 0.4541303 0.4553110 0.4641777 0.5507453 0.5954388 0.6244927 0.6357896 0.7599935 0.8491901 0.8750044 0.9278203 0.9508597 1.0086884 1.0233669 1.0417106 1.0823244 1.1343729 1.1535754 1.1920044 1.2086652 1.2186085 1.2234790 1.2817151 1.2924881 1.3092444 1.3520066 1.3932201 1.4203533 1.4975174 1.5398558 1.6332279 1.6580363 1.6843174 1.7249949 1.7626662 1.8272900 1.8333844 1.9401501 1.9697249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.46000 0.92000 5162 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844139 -3.3838810 -3.3811756 -3.3806480 -3.3762353 -3.3761222 -2.0033415 -2.0033163 -2.0031833 -2.0031754 -2.0029998 -2.0029872 -2.0023021 -2.0022711 -2.0021551 -2.0020775 -1.4546609 -0.4280394 -0.3713526 -0.3683245 -0.2192335 -0.2125631 0.2084623 0.2398698 0.3230957 0.3317601 0.3375842 0.3559636 0.4024745 0.4142612 0.4384870 0.4535786 0.4558345 0.4651942 0.5463092 0.5881293 0.6213748 0.6261397 0.7607333 0.8549487 0.8717610 0.9242045 0.9517985 1.0276101 1.0331135 1.0499680 1.0954017 1.1425834 1.1457856 1.1947218 1.2097987 1.2188074 1.2268400 1.2827685 1.2892956 1.3098638 1.3623483 1.3762722 1.4372891 1.5228815 1.5481929 1.6211442 1.6657909 1.6790511 1.6966819 1.7479095 1.8255210 1.8450697 1.9317783 1.9765191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5194.429 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.48000 0.92000 5163 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844456 -3.3841895 -3.3808741 -3.3806208 -3.3762046 -3.3761509 -2.0033570 -2.0033176 -2.0031797 -2.0031741 -2.0029909 -2.0029625 -2.0022971 -2.0022663 -2.0021549 -2.0020687 -1.4543391 -0.4269606 -0.3715574 -0.3705885 -0.2194088 -0.2098672 0.2083381 0.2337393 0.3261139 0.3309956 0.3398407 0.3571151 0.4020362 0.4109370 0.4348252 0.4522112 0.4584020 0.4662273 0.5410641 0.5790949 0.6171023 0.6174217 0.7640462 0.8612852 0.8736117 0.9211593 0.9512448 1.0394602 1.0505662 1.0591823 1.1088293 1.1319937 1.1536049 1.1939944 1.2099478 1.2170802 1.2261067 1.2847112 1.2863640 1.3119737 1.3474195 1.3877669 1.4585600 1.5515012 1.5545482 1.6111331 1.6606372 1.6736123 1.6846634 1.7335698 1.8233778 1.8568579 1.9177068 1.9797569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.076 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 0.92000 5164 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844747 -3.3844746 -3.3805968 -3.3805956 -3.3761772 -3.3761763 -2.0033694 -2.0033195 -2.0031749 -2.0031672 -2.0029753 -2.0029480 -2.0023060 -2.0022923 -2.0021519 -2.0020733 -1.4540442 -0.4253571 -0.3749859 -0.3700414 -0.2194420 -0.2075982 0.2094720 0.2283189 0.3281658 0.3296510 0.3415813 0.3584542 0.4012505 0.4082640 0.4314785 0.4512944 0.4615270 0.4672163 0.5355268 0.5685386 0.6101552 0.6113590 0.7702226 0.8655441 0.8821419 0.9195026 0.9498202 1.0483707 1.0675836 1.0688607 1.1204361 1.1230494 1.1601494 1.1896295 1.2083828 1.2143525 1.2225260 1.2848881 1.2887532 1.3157315 1.3289749 1.4055018 1.4818932 1.5577567 1.5807780 1.6044648 1.6402214 1.6636614 1.6975119 1.7214554 1.8214009 1.8674043 1.9014756 1.9726336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 0.92000 5165 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847321 -3.3845015 -3.3805733 -3.3803465 -3.3762012 -3.3761517 -2.0033874 -2.0033355 -2.0031748 -2.0031713 -2.0029711 -2.0029351 -2.0022996 -2.0022808 -2.0021652 -2.0020662 -1.4537804 -0.4232721 -0.3785828 -0.3696807 -0.2192873 -0.2058309 0.2117507 0.2236424 0.3279529 0.3290049 0.3430238 0.3597591 0.4003366 0.4062888 0.4284692 0.4509270 0.4648325 0.4681258 0.5301693 0.5571449 0.6035870 0.6051492 0.7789106 0.8690383 0.8944675 0.9200056 0.9481775 1.0533835 1.0769613 1.0801266 1.1200970 1.1283391 1.1633814 1.1853326 1.2051372 1.2118386 1.2175223 1.2862270 1.2930505 1.3125876 1.3219964 1.4217032 1.5040416 1.5599797 1.5914734 1.6115724 1.6259837 1.6585648 1.7056458 1.7190378 1.8196517 1.8748972 1.8856678 1.9558413 1.9886298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.54000 0.92000 5166 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849571 -3.3845251 -3.3805533 -3.3801283 -3.3762221 -3.3761297 -2.0034067 -2.0033310 -2.0031741 -2.0031632 -2.0029656 -2.0029460 -2.0023140 -2.0023043 -2.0021664 -2.0020801 -1.4535511 -0.4207586 -0.3823160 -0.3694693 -0.2189934 -0.2045292 0.2149546 0.2197246 0.3261265 0.3284664 0.3444386 0.3608584 0.3994490 0.4049915 0.4258040 0.4511937 0.4676710 0.4692140 0.5253951 0.5457594 0.5960192 0.6005539 0.7892262 0.8727233 0.9070395 0.9242384 0.9469170 1.0509696 1.0817924 1.0886348 1.1222597 1.1321338 1.1632601 1.1864794 1.2009416 1.2093451 1.2136104 1.2884084 1.2927676 1.3056878 1.3300332 1.4330000 1.5205366 1.5609064 1.5870242 1.6095800 1.6344142 1.6656025 1.7030643 1.7326414 1.8182330 1.8689072 1.8813515 1.9346213 1.9755692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.56000 0.92000 5167 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851462 -3.3845444 -3.3805369 -3.3799450 -3.3762396 -3.3761110 -2.0033939 -2.0033295 -2.0031784 -2.0031624 -2.0029643 -2.0029403 -2.0023295 -2.0022994 -2.0021679 -2.0020778 -1.4533594 -0.4178817 -0.3861440 -0.3693669 -0.2186294 -0.2036211 0.2165285 0.2187850 0.3242331 0.3268594 0.3458746 0.3616821 0.3986731 0.4042826 0.4234772 0.4521530 0.4686432 0.4715226 0.5214802 0.5351689 0.5883830 0.5971538 0.7999819 0.8765876 0.9156996 0.9349503 0.9467202 1.0422404 1.0815695 1.0956697 1.1166534 1.1424752 1.1613204 1.1908753 1.1983293 1.2066418 1.2111117 1.2820263 1.2917762 1.3120454 1.3410865 1.4365519 1.5271291 1.5614147 1.5836818 1.6074749 1.6443446 1.6755606 1.7123457 1.7475963 1.8169015 1.8581648 1.8800138 1.9136997 1.9653936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 0.92000 5168 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852959 -3.3845595 -3.3805235 -3.3797982 -3.3762535 -3.3760951 -2.0033566 -2.0033202 -2.0031658 -2.0031537 -2.0029607 -2.0029249 -2.0023296 -2.0022868 -2.0021547 -2.0020661 -1.4532077 -0.4147268 -0.3900062 -0.3693344 -0.2182648 -0.2030242 0.2141073 0.2227190 0.3222155 0.3249070 0.3471992 0.3622297 0.3980562 0.4040207 0.4215189 0.4537887 0.4686521 0.4738253 0.5184616 0.5261603 0.5815352 0.5946341 0.8098792 0.8806245 0.9203462 0.9467201 0.9519408 1.0315807 1.0723787 1.1006761 1.1131004 1.1512383 1.1606317 1.1961014 1.1963216 1.2063348 1.2100534 1.2723074 1.2942264 1.3214155 1.3546529 1.4321871 1.5239660 1.5615741 1.5840214 1.6078002 1.6605284 1.6754035 1.7355383 1.7613039 1.8146839 1.8502335 1.8743664 1.8979452 1.9579126 1.9993885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 845.906 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.32000 0.60000 0.92000 5169 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854058 -3.3845710 -3.3805143 -3.3796941 -3.3762639 -3.3760845 -2.0033780 -2.0033205 -2.0031742 -2.0031542 -2.0029685 -2.0029427 -2.0023712 -2.0023012 -2.0021605 -2.0020744 -1.4530980 -0.4114296 -0.3937906 -0.3693381 -0.2179603 -0.2026616 0.2123886 0.2262332 0.3200741 0.3233716 0.3482522 0.3625467 0.3976119 0.4040064 0.4199857 0.4559170 0.4680840 0.4754937 0.5156813 0.5199762 0.5760786 0.5928822 0.8176995 0.8847208 0.9226658 0.9498319 0.9686417 1.0217404 1.0574598 1.1020412 1.1115375 1.1548084 1.1656620 1.1919022 1.1999041 1.2080545 1.2093090 1.2639432 1.2957903 1.3311147 1.3687497 1.4228953 1.5151015 1.5613500 1.5870863 1.6086856 1.6728565 1.6806694 1.7580414 1.7735042 1.8091638 1.8414254 1.8704186 1.8911481 1.9492752 1.9796196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 0.92000 5170 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854721 -3.3845780 -3.3805083 -3.3796293 -3.3762697 -3.3760779 -2.0033675 -2.0033122 -2.0031749 -2.0031530 -2.0029843 -2.0029415 -2.0023676 -2.0022804 -2.0021640 -2.0020721 -1.4530317 -0.4083226 -0.3971818 -0.3693514 -0.2177597 -0.2024703 0.2113686 0.2286974 0.3183476 0.3224848 0.3489248 0.3627096 0.3973520 0.4040871 0.4189984 0.4580491 0.4671196 0.4764831 0.5124859 0.5176737 0.5725560 0.5918472 0.8226120 0.8881449 0.9234232 0.9524110 0.9853738 1.0134037 1.0433527 1.0989397 1.1123585 1.1587805 1.1706123 1.1867877 1.2022741 1.2082393 1.2122655 1.2580431 1.2970174 1.3397659 1.3802833 1.4136188 1.5060173 1.5611040 1.5903803 1.6094661 1.6710431 1.6985021 1.7736377 1.7848967 1.7995979 1.8303686 1.8743319 1.8945471 1.9341066 1.9663558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1268.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.36000 0.64000 0.92000 5171 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854946 -3.3845804 -3.3805066 -3.3796081 -3.3762720 -3.3760756 -2.0033662 -2.0033128 -2.0031833 -2.0031529 -2.0029877 -2.0029424 -2.0023873 -2.0022822 -2.0021799 -2.0020694 -1.4530095 -0.4066906 -0.3989073 -0.3693576 -0.2176900 -0.2024116 0.2110292 0.2295878 0.3176859 0.3221976 0.3491537 0.3627576 0.3972644 0.4041277 0.4186537 0.4590888 0.4665204 0.4767923 0.5111062 0.5172011 0.5713311 0.5915032 0.8242703 0.8895453 0.9235170 0.9534340 0.9962633 1.0068295 1.0370769 1.0969260 1.1129887 1.1607220 1.1728147 1.1838377 1.2027023 1.2083098 1.2136860 1.2557983 1.2973517 1.3432323 1.3849116 1.4095274 1.5020929 1.5610035 1.5917549 1.6097001 1.6703470 1.7061488 1.7801940 1.7914115 1.7925443 1.8237643 1.8780750 1.9017116 1.9212188 1.9621610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.26000 0.94000 5172 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842461 -3.3841947 -3.3808202 -3.3807691 -3.3765564 -3.3758201 -2.0033203 -2.0032579 -2.0031803 -2.0031747 -2.0031642 -2.0030913 -2.0023500 -2.0023059 -2.0021928 -2.0021442 -1.4582023 -0.4076315 -0.3878808 -0.3539643 -0.2648228 -0.1956054 0.2374941 0.2773629 0.3095070 0.3126266 0.3252095 0.3627114 0.3761454 0.4498334 0.4627469 0.4740978 0.4765518 0.4769810 0.5680764 0.5931145 0.6736106 0.6851130 0.7532370 0.8535598 0.8652996 0.9366350 0.9605443 0.9723763 1.0133100 1.0248747 1.0429793 1.0860319 1.0860463 1.1045465 1.1318541 1.1915600 1.2556215 1.2633201 1.2774703 1.2808013 1.2966216 1.3242725 1.3830592 1.5587844 1.6176417 1.6471282 1.6638818 1.6820758 1.7073686 1.7758042 1.7933424 1.8613097 1.9084761 1.9293045 1.9811455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.28000 0.94000 5173 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842512 -3.3839499 -3.3810653 -3.3807682 -3.3765297 -3.3758450 -2.0033232 -2.0032677 -2.0031861 -2.0031657 -2.0031558 -2.0030781 -2.0023440 -2.0022802 -2.0021860 -2.0021303 -1.4578768 -0.4118216 -0.3860187 -0.3538218 -0.2593358 -0.1984867 0.2387608 0.2770724 0.3071236 0.3135062 0.3226355 0.3610141 0.3795924 0.4483529 0.4628519 0.4707853 0.4724949 0.4742180 0.5635643 0.5984275 0.6671366 0.6811952 0.7605141 0.8553168 0.8675767 0.9414389 0.9540311 0.9728936 1.0115595 1.0265273 1.0443943 1.0869040 1.0911860 1.1056729 1.1297427 1.1966319 1.2575355 1.2712981 1.2752520 1.2834466 1.3020979 1.3211218 1.3989257 1.5514919 1.5973293 1.6580719 1.6747257 1.6864063 1.7171555 1.7734846 1.8097630 1.8620495 1.9100915 1.9227085 1.9811666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.960 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.30000 0.94000 5174 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842807 -3.3836577 -3.3813605 -3.3807435 -3.3765004 -3.3758732 -2.0033242 -2.0032834 -2.0031987 -2.0031827 -2.0031494 -2.0030649 -2.0023411 -2.0022887 -2.0021893 -2.0021337 -1.4575222 -0.4156018 -0.3840405 -0.3542568 -0.2535421 -0.2014239 0.2373700 0.2792724 0.3016721 0.3150102 0.3222947 0.3599559 0.3831296 0.4462748 0.4622674 0.4673789 0.4687500 0.4716932 0.5604144 0.6022943 0.6597213 0.6773653 0.7661960 0.8572996 0.8736287 0.9379263 0.9446589 0.9761277 1.0126711 1.0278067 1.0431757 1.0767849 1.1003520 1.1248392 1.1335698 1.2007529 1.2535689 1.2747276 1.2793139 1.2858925 1.3109063 1.3197581 1.4162419 1.5386286 1.5712616 1.6619949 1.6806703 1.7012233 1.7326873 1.7639985 1.8257663 1.8684127 1.9061018 1.9195996 1.9849398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.32000 0.94000 5175 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843135 -3.3833449 -3.3816758 -3.3807159 -3.3764687 -3.3759029 -2.0033265 -2.0032925 -2.0031944 -2.0031751 -2.0031407 -2.0030552 -2.0023219 -2.0022925 -2.0021813 -2.0021318 -1.4571445 -0.4189104 -0.3820040 -0.3552054 -0.2476023 -0.2043096 0.2337116 0.2831216 0.2948076 0.3170580 0.3235153 0.3592117 0.3866958 0.4432906 0.4608577 0.4640266 0.4660166 0.4691368 0.5585561 0.6045027 0.6521295 0.6735124 0.7694157 0.8579002 0.8838917 0.9304058 0.9361214 0.9775418 1.0132989 1.0270175 1.0430984 1.0727640 1.1177599 1.1385419 1.1453223 1.2044221 1.2466928 1.2773704 1.2845487 1.2883669 1.3191666 1.3243859 1.4341300 1.5218394 1.5444673 1.6599860 1.6847256 1.7174358 1.7435122 1.7593888 1.8388141 1.8758074 1.9043128 1.9183493 1.9893311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.34000 0.94000 5176 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843483 -3.3830162 -3.3820083 -3.3806863 -3.3764354 -3.3759337 -2.0033209 -2.0032964 -2.0031880 -2.0031715 -2.0031149 -2.0030302 -2.0023236 -2.0022956 -2.0021718 -2.0021227 -1.4567500 -0.4217007 -0.3799695 -0.3566058 -0.2416721 -0.2070422 0.2288081 0.2823937 0.2929701 0.3195722 0.3254526 0.3585461 0.3901696 0.4393709 0.4586110 0.4609138 0.4642890 0.4666499 0.5577081 0.6050079 0.6448800 0.6693200 0.7703349 0.8560405 0.8966014 0.9229889 0.9306423 0.9756343 1.0112039 1.0237069 1.0468841 1.0807451 1.1359486 1.1466055 1.1636580 1.2074168 1.2387145 1.2797238 1.2883890 1.2919199 1.3211719 1.3397792 1.4512541 1.5028070 1.5188428 1.6567543 1.6866492 1.7184573 1.7462043 1.7748741 1.8444372 1.8784367 1.9031199 1.9256444 1.9818643 1.9939072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.36000 0.94000 5177 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843845 -3.3826768 -3.3823524 -3.3806558 -3.3764011 -3.3759658 -2.0033131 -2.0033057 -2.0031868 -2.0031774 -2.0030847 -2.0030206 -2.0023239 -2.0022998 -2.0021687 -2.0021137 -1.4563454 -0.4239388 -0.3779968 -0.3584009 -0.2359000 -0.2095287 0.2235335 0.2746452 0.2983752 0.3224850 0.3276840 0.3578527 0.3934108 0.4348042 0.4555759 0.4582455 0.4628020 0.4648188 0.5573594 0.6039266 0.6384037 0.6642715 0.7696127 0.8520965 0.9036555 0.9212500 0.9303208 0.9714748 1.0095874 1.0221304 1.0532208 1.0948682 1.1510375 1.1565035 1.1811641 1.2102710 1.2299799 1.2814605 1.2903341 1.2973800 1.3246476 1.3575183 1.4623520 1.4866180 1.4966400 1.6541653 1.6851337 1.7046221 1.7602887 1.7882137 1.8427049 1.8674625 1.9061501 1.9423277 1.9745307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 668.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.38000 0.94000 5178 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844216 -3.3827027 -3.3823326 -3.3806250 -3.3763663 -3.3759985 -2.0033179 -2.0033131 -2.0031889 -2.0031833 -2.0030689 -2.0030236 -2.0023256 -2.0023047 -2.0021702 -2.0021098 -1.4559373 -0.4256027 -0.3761418 -0.3605408 -0.2304259 -0.2116872 0.2184876 0.2660231 0.3046297 0.3257027 0.3299563 0.3571485 0.3962466 0.4299620 0.4519281 0.4562026 0.4605627 0.4644126 0.5568188 0.6014608 0.6330456 0.6578242 0.7679735 0.8481025 0.8968179 0.9284382 0.9351099 0.9701891 1.0103670 1.0239999 1.0613062 1.1103021 1.1599891 1.1690838 1.1971345 1.2125985 1.2213381 1.2826590 1.2916702 1.3034121 1.3303253 1.3762022 1.4496396 1.4779774 1.4939701 1.6531025 1.6749218 1.6963038 1.7723946 1.7919986 1.8408982 1.8450293 1.9177608 1.9593849 1.9723508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.40000 0.94000 5179 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844583 -3.3830531 -3.3819881 -3.3805943 -3.3763314 -3.3760311 -2.0033226 -2.0033164 -2.0031835 -2.0031816 -2.0030590 -2.0030210 -2.0023215 -2.0023047 -2.0021697 -2.0021056 -1.4555322 -0.4266803 -0.3744534 -0.3629820 -0.2253877 -0.2134425 0.2140813 0.2575373 0.3105599 0.3290314 0.3320813 0.3565731 0.3984897 0.4251500 0.4479011 0.4549786 0.4580972 0.4647388 0.5553973 0.5978031 0.6289252 0.6496863 0.7661017 0.8461217 0.8876726 0.9288020 0.9421961 0.9784090 1.0140650 1.0293208 1.0707299 1.1248881 1.1648732 1.1798133 1.2103690 1.2129278 1.2163217 1.2834272 1.2926007 1.3086064 1.3386160 1.3937298 1.4273409 1.4711740 1.5072944 1.6540644 1.6589093 1.6935690 1.7731212 1.7860201 1.8281937 1.8410612 1.9318055 1.9662691 1.9769308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.42000 0.94000 5180 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844942 -3.3833983 -3.3816493 -3.3805640 -3.3762971 -3.3760631 -2.0033270 -2.0033160 -2.0031814 -2.0031777 -2.0030361 -2.0030117 -2.0023128 -2.0022996 -2.0021648 -2.0020977 -1.4551364 -0.4271705 -0.3729694 -0.3656864 -0.2209629 -0.2146824 0.2106049 0.2494627 0.3158332 0.3318587 0.3341695 0.3563649 0.3999838 0.4205826 0.4437155 0.4547530 0.4557209 0.4653879 0.5526640 0.5930339 0.6257158 0.6400545 0.7647416 0.8472440 0.8800175 0.9255778 0.9451257 0.9948700 1.0213478 1.0372517 1.0813604 1.1377553 1.1641297 1.1876984 1.2095087 1.2170535 1.2211314 1.2840873 1.2925498 1.3113637 1.3496757 1.4027942 1.4105064 1.4784168 1.5201743 1.6424824 1.6582011 1.6912781 1.7540858 1.7745633 1.8288694 1.8401681 1.9436332 1.9625333 1.9909494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.44000 0.94000 5181 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845289 -3.3837327 -3.3813216 -3.3805343 -3.3762638 -3.3760943 -2.0033314 -2.0033172 -2.0031791 -2.0031757 -2.0029990 -2.0029855 -2.0023059 -2.0022849 -2.0021548 -2.0020829 -1.4547560 -0.4270825 -0.3717139 -0.3686207 -0.2177988 -0.2148261 0.2082585 0.2419476 0.3203337 0.3330604 0.3368127 0.3567676 0.4006806 0.4164167 0.4395724 0.4535504 0.4555987 0.4661956 0.5486025 0.5870425 0.6226123 0.6296646 0.7647847 0.8516379 0.8749843 0.9216434 0.9451863 1.0138497 1.0321133 1.0470308 1.0931484 1.1483032 1.1575382 1.1927854 1.2089557 1.2185004 1.2264631 1.2853690 1.2906240 1.3122912 1.3623824 1.3822612 1.4257941 1.4982223 1.5310755 1.6280018 1.6649421 1.6882288 1.7264809 1.7597782 1.8361777 1.8399307 1.9401292 1.9692375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.46000 0.94000 5182 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845618 -3.3840512 -3.3810103 -3.3805060 -3.3762319 -3.3761239 -2.0033487 -2.0033183 -2.0031800 -2.0031765 -2.0029879 -2.0029679 -2.0023039 -2.0022922 -2.0021547 -2.0020727 -1.4543968 -0.4264345 -0.3717588 -0.3706941 -0.2172031 -0.2126281 0.2071595 0.2350894 0.3240030 0.3328445 0.3394696 0.3578367 0.4006713 0.4127779 0.4356226 0.4516896 0.4574306 0.4670607 0.5435288 0.5795545 0.6186536 0.6196071 0.7671200 0.8586663 0.8731269 0.9184446 0.9436486 1.0312530 1.0463588 1.0578851 1.1055933 1.1453712 1.1586132 1.1948716 1.2093359 1.2178779 1.2268271 1.2869999 1.2877074 1.3137475 1.3559340 1.3833710 1.4455789 1.5251404 1.5396532 1.6158016 1.6735182 1.6845155 1.6980659 1.7440852 1.8330123 1.8507406 1.9263159 1.9788512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.48000 0.94000 5183 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845924 -3.3843492 -3.3807209 -3.3804794 -3.3762024 -3.3761513 -2.0033700 -2.0033212 -2.0031752 -2.0031685 -2.0029861 -2.0029538 -2.0023138 -2.0023013 -2.0021567 -2.0020798 -1.4540638 -0.4252553 -0.3750691 -0.3699070 -0.2172558 -0.2100611 0.2073413 0.2289514 0.3267405 0.3317271 0.3416728 0.3593998 0.4001725 0.4097675 0.4319773 0.4502345 0.4600104 0.4679065 0.5379084 0.5703602 0.6108480 0.6133106 0.7722811 0.8657861 0.8761631 0.9166932 0.9414320 1.0444806 1.0636148 1.0691107 1.1177360 1.1338839 1.1652407 1.1932071 1.2088978 1.2153449 1.2236062 1.2854994 1.2905290 1.3171732 1.3366885 1.4004162 1.4684003 1.5454575 1.5556724 1.6062439 1.6677342 1.6782927 1.6893686 1.7294176 1.8291680 1.8616243 1.9095560 1.9804085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.344 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.50000 0.94000 5184 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846208 -3.3846207 -3.3804562 -3.3804554 -3.3761765 -3.3761756 -2.0033705 -2.0033236 -2.0031743 -2.0031653 -2.0029473 -2.0029274 -2.0022945 -2.0022842 -2.0021398 -2.0020698 -1.4537619 -0.4235816 -0.3785287 -0.3693299 -0.2171686 -0.2079512 0.2087441 0.2235779 0.3283238 0.3300849 0.3434515 0.3611469 0.3994108 0.4074755 0.4286853 0.4493106 0.4630567 0.4686615 0.5322043 0.5597107 0.6038738 0.6066022 0.7801414 0.8696577 0.8862720 0.9168317 0.9392296 1.0535279 1.0788171 1.0815168 1.1244078 1.1271323 1.1693815 1.1886952 1.2072353 1.2125996 1.2190653 1.2860608 1.2949317 1.3190910 1.3234995 1.4175347 1.4919006 1.5494608 1.5857340 1.6005891 1.6451709 1.6712770 1.7019209 1.7183787 1.8256220 1.8704227 1.8929593 1.9707226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.52000 0.94000 5185 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848628 -3.3846462 -3.3804341 -3.3802218 -3.3761989 -3.3761520 -2.0033981 -2.0033242 -2.0031719 -2.0031630 -2.0029583 -2.0029315 -2.0023084 -2.0022816 -2.0021441 -2.0020723 -1.4534952 -0.4214604 -0.3821107 -0.3689330 -0.2169138 -0.2063486 0.2112081 0.2189908 0.3279534 0.3288050 0.3450318 0.3627773 0.3985835 0.4059319 0.4257629 0.4490356 0.4662382 0.4692683 0.5268135 0.5483393 0.5982075 0.5994018 0.7899064 0.8727162 0.8995889 0.9192856 0.9376699 1.0567348 1.0875397 1.0926382 1.1235296 1.1291833 1.1695979 1.1868803 1.2037153 1.2100738 1.2151427 1.2881599 1.2953315 1.3099208 1.3309916 1.4315589 1.5128578 1.5511629 1.5930382 1.6174637 1.6282383 1.6660763 1.7051601 1.7222403 1.8224271 1.8700851 1.8837341 1.9531229 1.9894284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.54000 0.94000 5186 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850707 -3.3846681 -3.3804163 -3.3800216 -3.3762184 -3.3761323 -2.0034233 -2.0033413 -2.0031794 -2.0031661 -2.0029614 -2.0029487 -2.0023275 -2.0023080 -2.0021646 -2.0020801 -1.4532675 -0.4189476 -0.3857829 -0.3686805 -0.2165505 -0.2051988 0.2144183 0.2152415 0.3260183 0.3277493 0.3465737 0.3640973 0.3978104 0.4050930 0.4232054 0.4495304 0.4688438 0.4700564 0.5220541 0.5371315 0.5910950 0.5948400 0.8003657 0.8764107 0.9115715 0.9258262 0.9376294 1.0520145 1.0899285 1.0996804 1.1216898 1.1350732 1.1673685 1.1896659 1.2006411 1.2072281 1.2124514 1.2852476 1.2910630 1.3141108 1.3419297 1.4396866 1.5270298 1.5512670 1.5908036 1.6151038 1.6422492 1.6675301 1.7051279 1.7371516 1.8195262 1.8588561 1.8844495 1.9324921 1.9782545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.56000 0.94000 5187 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852403 -3.3846855 -3.3804009 -3.3798555 -3.3762341 -3.3761151 -2.0033869 -2.0033286 -2.0031688 -2.0031608 -2.0029585 -2.0029317 -2.0023315 -2.0022864 -2.0021632 -2.0020755 -1.4530816 -0.4161118 -0.3895026 -0.3685343 -0.2161511 -0.2044203 0.2121689 0.2181447 0.3240357 0.3259447 0.3480466 0.3650328 0.3971644 0.4048299 0.4210287 0.4508913 0.4691141 0.4724230 0.5181229 0.5269457 0.5840379 0.5918442 0.8101143 0.8812165 0.9172034 0.9371338 0.9422905 1.0418032 1.0823020 1.1051791 1.1180470 1.1467772 1.1649402 1.1948273 1.1989623 1.2053510 1.2113915 1.2747166 1.2936434 1.3231790 1.3559208 1.4403691 1.5309901 1.5503231 1.5898982 1.6116558 1.6563720 1.6726617 1.7188139 1.7526297 1.8165378 1.8495392 1.8826729 1.9133475 1.9690172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.58000 0.94000 5188 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853702 -3.3846986 -3.3803897 -3.3797297 -3.3762458 -3.3761012 -2.0033628 -2.0033141 -2.0031643 -2.0031508 -2.0029602 -2.0029216 -2.0023643 -2.0022873 -2.0021668 -2.0020665 -1.4529401 -0.4130478 -0.3932024 -0.3684596 -0.2157853 -0.2039282 0.2099348 0.2217050 0.3219987 0.3241083 0.3493078 0.3656076 0.3966685 0.4049234 0.4192751 0.4530896 0.4683955 0.4746353 0.5147984 0.5188326 0.5781204 0.5897311 0.8179059 0.8871731 0.9188089 0.9423268 0.9587163 1.0301686 1.0663936 1.1064827 1.1193693 1.1543091 1.1676416 1.1956787 1.1996311 1.2055690 1.2107922 1.2653750 1.2958176 1.3332494 1.3716452 1.4345225 1.5256433 1.5488910 1.5911221 1.6116654 1.6689607 1.6759908 1.7425675 1.7671174 1.8125582 1.8433608 1.8775016 1.8993010 1.9594745 1.9834215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.60000 0.94000 5189 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847078 -3.3803823 -3.3796451 -3.3762541 -3.3760928 -2.0033743 -2.0033153 -2.0031748 -2.0031524 -2.0029657 -2.0029403 -2.0023858 -2.0022850 -2.0021734 -2.0020721 -1.4528447 -0.4099313 -0.3967288 -0.3684274 -0.2155094 -0.2036467 0.2084544 0.2245776 0.3200795 0.3228436 0.3502262 0.3659137 0.3963358 0.4051397 0.4180150 0.4558944 0.4669113 0.4761849 0.5107789 0.5147969 0.5738533 0.5883677 0.8230673 0.8933289 0.9189318 0.9463993 0.9774553 1.0196992 1.0481623 1.1038471 1.1219686 1.1590418 1.1740146 1.1903615 1.2030842 1.2071852 1.2097662 1.2579745 1.2971481 1.3430573 1.3865046 1.4257336 1.5158468 1.5476618 1.5935785 1.6124638 1.6701683 1.6897989 1.7650009 1.7802155 1.8066014 1.8366887 1.8739412 1.8938303 1.9411106 1.9717035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.62000 0.94000 5190 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855036 -3.3847127 -3.3803785 -3.3796024 -3.3762582 -3.3760886 -2.0033769 -2.0033112 -2.0031840 -2.0031554 -2.0029820 -2.0029414 -2.0023866 -2.0022790 -2.0021787 -2.0020719 -1.4527967 -0.4073495 -0.3995112 -0.3684167 -0.2153619 -0.2035204 0.2077182 0.2261955 0.3188908 0.3222276 0.3507088 0.3660404 0.3961731 0.4052985 0.4173512 0.4585079 0.4650805 0.4769740 0.5078176 0.5136069 0.5716172 0.5876956 0.8255611 0.8975292 0.9186682 0.9488076 0.9953579 1.0106485 1.0334157 1.1010498 1.1236518 1.1630704 1.1788430 1.1852011 1.2049448 1.2085505 1.2093138 1.2536562 1.2978614 1.3497948 1.3962557 1.4190050 1.5081445 1.5469988 1.5954828 1.6129265 1.6694713 1.7006172 1.7793537 1.7901694 1.7998496 1.8296646 1.8746747 1.8994162 1.9182958 1.9680619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.24000 0.96000 5191 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843528 -3.3843073 -3.3807046 -3.3806595 -3.3765812 -3.3757969 -2.0033159 -2.0032505 -2.0031782 -2.0031751 -2.0031701 -2.0030940 -2.0023474 -2.0023028 -2.0021913 -2.0021457 -1.4585114 -0.4031731 -0.3896002 -0.3544153 -0.2701618 -0.1928371 0.2343159 0.2796508 0.3094787 0.3121651 0.3295475 0.3647899 0.3728774 0.4511948 0.4621391 0.4772455 0.4795094 0.4809964 0.5734560 0.5872742 0.6791806 0.6895442 0.7452274 0.8544251 0.8632497 0.9275726 0.9643386 0.9745084 1.0148195 1.0177630 1.0475351 1.0721855 1.0864010 1.1135314 1.1388165 1.1862103 1.2495136 1.2543962 1.2782613 1.2825641 1.2931470 1.3283037 1.3696192 1.5634416 1.6274246 1.6402550 1.6511210 1.6794789 1.7017682 1.7705317 1.7771598 1.8663935 1.9068769 1.9438044 1.9763540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.26000 0.96000 5192 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843593 -3.3840748 -3.3809392 -3.3806575 -3.3765559 -3.3758205 -2.0033199 -2.0032617 -2.0031844 -2.0031667 -2.0031636 -2.0030902 -2.0023501 -2.0023068 -2.0021922 -2.0021453 -1.4581840 -0.4075692 -0.3877611 -0.3542797 -0.2647043 -0.1955783 0.2373215 0.2775630 0.3093519 0.3129475 0.3244334 0.3632241 0.3761590 0.4497895 0.4625367 0.4740566 0.4757830 0.4776325 0.5682030 0.5924532 0.6723718 0.6854069 0.7540272 0.8566789 0.8642458 0.9345923 0.9587574 0.9748481 1.0139613 1.0259871 1.0397754 1.0792974 1.0954267 1.1004046 1.1361222 1.1912872 1.2559648 1.2628382 1.2773271 1.2810246 1.2971954 1.3245580 1.3829508 1.5581485 1.6085453 1.6539664 1.6667088 1.6850630 1.7082207 1.7748207 1.7928425 1.8617937 1.9023651 1.9328461 1.9800168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.28000 0.96000 5193 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843879 -3.3837946 -3.3812207 -3.3806338 -3.3765276 -3.3758473 -2.0033170 -2.0032711 -2.0031920 -2.0031805 -2.0031530 -2.0030814 -2.0023463 -2.0022839 -2.0021895 -2.0021291 -1.4578224 -0.4116055 -0.3857686 -0.3547299 -0.2588699 -0.1984272 0.2380378 0.2776783 0.3060770 0.3143758 0.3214134 0.3623152 0.3795833 0.4479286 0.4623653 0.4707068 0.4717997 0.4748516 0.5642309 0.5963519 0.6644270 0.6813057 0.7621230 0.8598491 0.8680671 0.9344819 0.9490030 0.9777230 1.0140629 1.0305124 1.0357740 1.0833284 1.0892468 1.1158498 1.1389810 1.1958461 1.2577245 1.2705335 1.2748138 1.2841037 1.3034800 1.3229192 1.3984595 1.5467578 1.5830601 1.6614087 1.6794875 1.6974904 1.7230641 1.7689878 1.8103634 1.8649166 1.8981533 1.9196650 1.9875311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.30000 0.96000 5194 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844196 -3.3834913 -3.3815262 -3.3806072 -3.3764969 -3.3758758 -2.0033176 -2.0032863 -2.0031881 -2.0031721 -2.0031440 -2.0030607 -2.0023229 -2.0022896 -2.0021760 -2.0021291 -1.4574327 -0.4152123 -0.3836788 -0.3556972 -0.2528213 -0.2012805 0.2359238 0.2805891 0.2990639 0.3163484 0.3216474 0.3616842 0.3830735 0.4452995 0.4614230 0.4673319 0.4684583 0.4721809 0.5615526 0.5987730 0.6562781 0.6772093 0.7680260 0.8619112 0.8761051 0.9292928 0.9390832 0.9792483 1.0142979 1.0240083 1.0424440 1.0756250 1.1045014 1.1360055 1.1440848 1.1998859 1.2535050 1.2759197 1.2780359 1.2866741 1.3130581 1.3226191 1.4150651 1.5309257 1.5562564 1.6623977 1.6859853 1.7153029 1.7432345 1.7561360 1.8280332 1.8742615 1.8968850 1.9074327 1.9937767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.32000 0.96000 5195 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831699 -3.3818517 -3.3805789 -3.3764645 -3.3759062 -2.0033198 -2.0032960 -2.0031879 -2.0031727 -2.0031357 -2.0030516 -2.0023216 -2.0022932 -2.0021772 -2.0021273 -1.4570217 -0.4183362 -0.3815503 -0.3571139 -0.2467150 -0.2040365 0.2317075 0.2848688 0.2911416 0.3187836 0.3234592 0.3610625 0.3865353 0.4417599 0.4596018 0.4640759 0.4659227 0.4697047 0.5600051 0.5996514 0.6484617 0.6729075 0.7713288 0.8611061 0.8879929 0.9218733 0.9325291 0.9770798 1.0112102 1.0185505 1.0494664 1.0805383 1.1223283 1.1495189 1.1566296 1.2033029 1.2465267 1.2789669 1.2839362 1.2892093 1.3228901 1.3266707 1.4319928 1.5119056 1.5296588 1.6608962 1.6895770 1.7296285 1.7391458 1.7682331 1.8426583 1.8814118 1.8979532 1.9046048 1.9963294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 811.133 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.34000 0.96000 5196 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844898 -3.3828359 -3.3821905 -3.3805485 -3.3764305 -3.3759380 -2.0033189 -2.0033003 -2.0031854 -2.0031799 -2.0031078 -2.0030253 -2.0023270 -2.0022962 -2.0021716 -2.0021216 -1.4565960 -0.4209369 -0.3794432 -0.3589180 -0.2406984 -0.2066006 0.2264963 0.2797801 0.2931915 0.3216150 0.3258781 0.3603118 0.3898566 0.4374635 0.4569080 0.4611362 0.4637805 0.4677868 0.5592021 0.5990643 0.6413830 0.6679786 0.7724119 0.8570670 0.9014956 0.9141676 0.9308782 0.9711697 1.0082854 1.0161829 1.0569558 1.0940942 1.1402690 1.1564228 1.1752844 1.2064108 1.2385260 1.2815975 1.2881395 1.2936036 1.3261004 1.3417083 1.4482564 1.4910774 1.5047339 1.6590485 1.6916134 1.7130064 1.7533424 1.7868560 1.8491087 1.8815676 1.8953222 1.9203732 1.9808946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.36000 0.96000 5197 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845267 -3.3825390 -3.3824931 -3.3805180 -3.3763958 -3.3759702 -2.0033129 -2.0033101 -2.0031881 -2.0031834 -2.0030747 -2.0030220 -2.0023242 -2.0023027 -2.0021683 -2.0021121 -1.4561628 -0.4229864 -0.3774162 -0.3610551 -0.2349097 -0.2088906 0.2211203 0.2705691 0.2996564 0.3247751 0.3285218 0.3594181 0.3928901 0.4327383 0.4534579 0.4586743 0.4614362 0.4668116 0.5585397 0.5971867 0.6353776 0.6618784 0.7719587 0.8516817 0.9022554 0.9178549 0.9328066 0.9656722 1.0082485 1.0182293 1.0650794 1.1104934 1.1564945 1.1632045 1.1922821 1.2093517 1.2298813 1.2836403 1.2901234 1.3004375 1.3308525 1.3591657 1.4570921 1.4752708 1.4836075 1.6579315 1.6877643 1.6977125 1.7686383 1.7968424 1.8500743 1.8679533 1.9037319 1.9382855 1.9735240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.38000 0.96000 5198 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845637 -3.3828902 -3.3821484 -3.3804874 -3.3763608 -3.3760030 -2.0033205 -2.0033154 -2.0031903 -2.0031832 -2.0030653 -2.0030202 -2.0023256 -2.0023046 -2.0021697 -2.0021086 -1.4557290 -0.4244681 -0.3755231 -0.3634779 -0.2294752 -0.2108393 0.2161287 0.2614042 0.3060996 0.3281568 0.3311315 0.3584898 0.3954705 0.4278972 0.4494741 0.4568773 0.4588408 0.4666363 0.5573116 0.5942120 0.6306294 0.6541569 0.7706865 0.8475844 0.8935045 0.9239928 0.9364814 0.9677806 1.0123145 1.0239153 1.0738666 1.1266683 1.1680367 1.1709680 1.2066673 1.2118696 1.2214325 1.2850940 1.2913345 1.3074407 1.3379839 1.3776060 1.4391215 1.4687810 1.4849282 1.6582390 1.6697916 1.6965154 1.7793739 1.7946091 1.8464714 1.8526425 1.9187809 1.9530476 1.9711951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.40000 0.96000 5199 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846005 -3.3832388 -3.3818059 -3.3804568 -3.3763261 -3.3760351 -2.0033239 -2.0033162 -2.0031809 -2.0031762 -2.0030466 -2.0030118 -2.0023131 -2.0022957 -2.0021641 -2.0021010 -1.4553015 -0.4253751 -0.3738094 -0.3661449 -0.2245087 -0.2123966 0.2118945 0.2526295 0.3120171 0.3315199 0.3334971 0.3577764 0.3974313 0.4231884 0.4452046 0.4559244 0.4562053 0.4669360 0.5549619 0.5902795 0.6269762 0.6447307 0.7693718 0.8464574 0.8853945 0.9222770 0.9387494 0.9803813 1.0207819 1.0324243 1.0834046 1.1411036 1.1711785 1.1812508 1.2120583 1.2162944 1.2183715 1.2863070 1.2919462 1.3126446 1.3478529 1.3952781 1.4156683 1.4659984 1.4983776 1.6511867 1.6607651 1.6965560 1.7770310 1.7846411 1.8328102 1.8538792 1.9361374 1.9611965 1.9709383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.42000 0.96000 5200 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846357 -3.3835795 -3.3814721 -3.3804270 -3.3762921 -3.3760668 -2.0033296 -2.0033163 -2.0031790 -2.0031760 -2.0030055 -2.0029832 -2.0023062 -2.0022833 -2.0021534 -2.0020859 -1.4548869 -0.4257111 -0.3723090 -0.3690209 -0.2201163 -0.2135227 0.2086767 0.2444024 0.3171858 0.3339644 0.3359340 0.3576432 0.3986556 0.4187863 0.4408749 0.4536672 0.4559584 0.4674951 0.5512825 0.5853814 0.6237763 0.6340306 0.7689369 0.8489029 0.8791641 0.9185490 0.9380200 0.9981652 1.0324229 1.0434364 1.0937513 1.1529071 1.1691148 1.1888800 1.2091656 1.2176547 1.2253045 1.2876469 1.2910645 1.3149073 1.3600846 1.3918795 1.4131660 1.4774271 1.5107378 1.6346846 1.6656185 1.6959305 1.7565090 1.7708081 1.8356130 1.8513273 1.9480932 1.9588541 1.9826371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.44000 0.96000 5201 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846693 -3.3839071 -3.3811523 -3.3803984 -3.3762595 -3.3760970 -2.0033375 -2.0033200 -2.0031819 -2.0031680 -2.0029862 -2.0029826 -2.0023044 -2.0022856 -2.0021535 -2.0020802 -1.4544915 -0.4254903 -0.3720772 -0.3710397 -0.2164985 -0.2140831 0.2066450 0.2368270 0.3215011 0.3345623 0.3388324 0.3583770 0.3991427 0.4148371 0.4366756 0.4513671 0.4569787 0.4681765 0.5464491 0.5793055 0.6201043 0.6229673 0.7703864 0.8547866 0.8752407 0.9154965 0.9357085 1.0166279 1.0459074 1.0564081 1.1048938 1.1571520 1.1663932 1.1935591 1.2082629 1.2183133 1.2273914 1.2884675 1.2894624 1.3162525 1.3641149 1.3804191 1.4321064 1.4998045 1.5212086 1.6204705 1.6729645 1.6943618 1.7287267 1.7551136 1.8442538 1.8470454 1.9359888 1.9727484 1.9946923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2077.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.040 201.112 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.46000 0.96000 5202 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847017 -3.3842164 -3.3808512 -3.3803711 -3.3762288 -3.3761256 -2.0033626 -2.0033217 -2.0031801 -2.0031705 -2.0029827 -2.0029590 -2.0023026 -2.0022933 -2.0021532 -2.0020698 -1.4541212 -0.4247352 -0.3752831 -0.3700099 -0.2151164 -0.2126757 0.2058826 0.2299757 0.3248758 0.3338472 0.3414783 0.3599661 0.3990168 0.4114638 0.4327451 0.4494107 0.4588890 0.4688871 0.5408559 0.5716723 0.6126817 0.6152171 0.7744764 0.8633063 0.8738598 0.9139898 0.9328481 1.0333105 1.0611244 1.0699661 1.1161476 1.1475337 1.1719093 1.1948413 1.2083913 1.2168978 1.2246445 1.2860407 1.2923708 1.3188539 1.3451822 1.3951792 1.4541590 1.5277038 1.5299037 1.6091476 1.6826067 1.6915930 1.7003317 1.7391308 1.8396653 1.8560979 1.9190633 1.9823228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 683.437 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.344 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.48000 0.96000 5203 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847314 -3.3845016 -3.3805741 -3.3803459 -3.3762003 -3.3761518 -2.0033714 -2.0033201 -2.0031731 -2.0031642 -2.0029578 -2.0029312 -2.0022990 -2.0022888 -2.0021446 -2.0020735 -1.4537814 -0.4234784 -0.3786158 -0.3692068 -0.2150362 -0.2102814 0.2063854 0.2238983 0.3271640 0.3322895 0.3436850 0.3620790 0.3984981 0.4087861 0.4291674 0.4479257 0.4614523 0.4695486 0.5349398 0.5622635 0.6041463 0.6089403 0.7813432 0.8700853 0.8785380 0.9142886 0.9301616 1.0465688 1.0779282 1.0827486 1.1261816 1.1358641 1.1762824 1.1921676 1.2079836 1.2138830 1.2201815 1.2858284 1.2964907 1.3236024 1.3274731 1.4122734 1.4779230 1.5351112 1.5595965 1.6010984 1.6729590 1.6860961 1.6962413 1.7249558 1.8338858 1.8653813 1.9017215 1.9813177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1618.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 891.440 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.578 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.50000 0.96000 5204 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847591 -3.3847584 -3.3803241 -3.3803237 -3.3761756 -3.3761750 -2.0033750 -2.0033272 -2.0031733 -2.0031680 -2.0029437 -2.0029274 -2.0023010 -2.0022876 -2.0021396 -2.0020698 -1.4534768 -0.4217605 -0.3820518 -0.3686091 -0.2148359 -0.2083533 0.2080493 0.2186286 0.3281521 0.3303200 0.3455594 0.3642777 0.3977878 0.4069018 0.4259740 0.4470613 0.4644155 0.4700683 0.5290994 0.5514186 0.5976308 0.6016544 0.7903594 0.8723531 0.8912373 0.9160580 0.9284803 1.0553152 1.0920712 1.0949706 1.1266409 1.1313063 1.1768571 1.1885767 1.2065509 1.2106415 1.2164377 1.2874530 1.2978527 1.3150713 1.3317025 1.4277458 1.5010322 1.5383966 1.5908208 1.5976865 1.6496817 1.6790541 1.7074868 1.7171768 1.8287162 1.8692181 1.8885439 1.9697344 1.9989051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.52000 0.96000 5205 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849847 -3.3847822 -3.3803048 -3.3801062 -3.3761965 -3.3761531 -2.0034172 -2.0033284 -2.0031741 -2.0031650 -2.0029542 -2.0029360 -2.0023378 -2.0023264 -2.0021524 -2.0020798 -1.4532119 -0.4196309 -0.3855656 -0.3681866 -0.2144932 -0.2069286 0.2106620 0.2141860 0.3275431 0.3284786 0.3472703 0.3662065 0.3970513 0.4058378 0.4231671 0.4469781 0.4674972 0.4703614 0.5236648 0.5399852 0.5927635 0.5941005 0.8003264 0.8753234 0.9055993 0.9186641 0.9293027 1.0573603 1.0978008 1.1040450 1.1270182 1.1294707 1.1742132 1.1889308 1.2044081 1.2078551 1.2139142 1.2887442 1.2903250 1.3163168 1.3423405 1.4391153 1.5202932 1.5393180 1.5945068 1.6236119 1.6317559 1.6710919 1.7073784 1.7278906 1.8242276 1.8608119 1.8870089 1.9518875 1.9899978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.54000 0.96000 5206 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851736 -3.3848026 -3.3802879 -3.3799241 -3.3762144 -3.3761343 -2.0034256 -2.0033190 -2.0031711 -2.0031659 -2.0029534 -2.0029412 -2.0023508 -2.0023321 -2.0021566 -2.0020826 -1.4529901 -0.4171483 -0.3891255 -0.3679043 -0.2140758 -0.2059355 0.2105474 0.2139268 0.3256763 0.3268556 0.3488782 0.3676689 0.3963910 0.4055074 0.4207585 0.4478359 0.4699044 0.4708373 0.5188894 0.5289223 0.5866334 0.5894770 0.8097353 0.8802597 0.9134521 0.9271496 0.9341773 1.0513724 1.0921588 1.1079548 1.1256519 1.1395995 1.1702135 1.1932944 1.2027872 1.2053509 1.2123914 1.2775990 1.2928170 1.3247774 1.3562595 1.4443255 1.5314458 1.5389095 1.5951558 1.6196219 1.6505735 1.6669689 1.7112953 1.7437442 1.8201800 1.8498337 1.8880753 1.9322407 1.9805406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.56000 0.96000 5207 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853238 -3.3848181 -3.3802742 -3.3797768 -3.3762282 -3.3761190 -2.0033851 -2.0033166 -2.0031641 -2.0031580 -2.0029562 -2.0029280 -2.0023509 -2.0022996 -2.0021590 -2.0020763 -1.4528146 -0.4143847 -0.3926884 -0.3677278 -0.2136587 -0.2052861 0.2077551 0.2173596 0.3236551 0.3249714 0.3503082 0.3686243 0.3958541 0.4057009 0.4187709 0.4497654 0.4693871 0.4733189 0.5148553 0.5192105 0.5803400 0.5869657 0.8172485 0.8874464 0.9137014 0.9368771 0.9476448 1.0403144 1.0762605 1.1095434 1.1281225 1.1511223 1.1689749 1.1985582 1.1997724 1.2050464 1.2121381 1.2672203 1.2952404 1.3352658 1.3728026 1.4429924 1.5323287 1.5372865 1.5961643 1.6152088 1.6641268 1.6720954 1.7269375 1.7597163 1.8161604 1.8419344 1.8861540 1.9146637 1.9707151 1.9871563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.58000 0.96000 5208 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854332 -3.3848295 -3.3802643 -3.3796724 -3.3762383 -3.3761081 -2.0033844 -2.0033198 -2.0031728 -2.0031534 -2.0029596 -2.0029207 -2.0023822 -2.0022892 -2.0021702 -2.0020716 -1.4526875 -0.4114489 -0.3961733 -0.3676263 -0.2133093 -0.2048942 0.2057673 0.2204462 0.3216508 0.3233961 0.3514363 0.3691534 0.3954622 0.4061071 0.4172566 0.4527187 0.4677944 0.4754508 0.5103216 0.5130385 0.5754642 0.5852834 0.8222778 0.8959710 0.9129386 0.9427438 0.9668195 1.0282268 1.0563276 1.1082180 1.1317256 1.1584826 1.1742288 1.1949089 1.2026096 1.2051224 1.2113473 1.2585966 1.2970133 1.3458669 1.3900652 1.4367101 1.5253474 1.5347908 1.5973136 1.6148767 1.6677245 1.6832632 1.7505222 1.7745623 1.8115264 1.8368102 1.8811441 1.9020049 1.9507254 1.9756835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.60000 0.96000 5209 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848360 -3.3802587 -3.3796076 -3.3762443 -3.3761015 -2.0033743 -2.0033144 -2.0031808 -2.0031527 -2.0029605 -2.0029386 -2.0023866 -2.0022732 -2.0021715 -2.0020700 -1.4526106 -0.4085992 -0.3993428 -0.3675757 -0.2130789 -0.2046899 0.2045810 0.2226115 0.3200727 0.3224490 0.3521573 0.3694058 0.3952271 0.4064692 0.4162949 0.4563757 0.4651915 0.4768559 0.5056454 0.5109111 0.5723801 0.5843096 0.8250116 0.9034369 0.9122344 0.9466732 0.9870510 1.0178563 1.0363514 1.1056395 1.1343453 1.1640266 1.1809966 1.1897856 1.2044330 1.2062624 1.2104421 1.2526345 1.2981350 1.3547949 1.4045489 1.4295035 1.5154608 1.5333186 1.5985938 1.6155033 1.6687966 1.6933876 1.7725097 1.7868569 1.8058610 1.8324512 1.8769649 1.8978827 1.9255227 1.9732771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.62000 0.96000 5210 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855226 -3.3848393 -3.3802569 -3.3795867 -3.3762465 -3.3760991 -2.0033691 -2.0033233 -2.0031861 -2.0031522 -2.0029804 -2.0029395 -2.0023910 -2.0022759 -2.0021763 -2.0020664 -1.4525848 -0.4070056 -0.4010417 -0.3675606 -0.2129989 -0.2046271 0.2041860 0.2233935 0.3194735 0.3221331 0.3524055 0.3694744 0.3951461 0.4066061 0.4159644 0.4590667 0.4628837 0.4773420 0.5039507 0.5102761 0.5713255 0.5839867 0.8258602 0.9065959 0.9118619 0.9480599 1.0054963 1.0065749 1.0252827 1.1043385 1.1352633 1.1667222 1.1842744 1.1868184 1.2042433 1.2071295 1.2097513 1.2503783 1.2984410 1.3584878 1.4105785 1.4261297 1.5107151 1.5328133 1.5992039 1.6157619 1.6689625 1.6975654 1.7830949 1.7923989 1.8015028 1.8299892 1.8755491 1.9046560 1.9071214 1.9728608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.22000 0.98000 5211 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844522 -3.3844127 -3.3805956 -3.3805571 -3.3766043 -3.3757753 -2.0033011 -2.0032313 -2.0031760 -2.0031750 -2.0031748 -2.0030952 -2.0023445 -2.0022995 -2.0021891 -2.0021468 -1.4588174 -0.3985511 -0.3912904 -0.3548614 -0.2753940 -0.1902496 0.2301448 0.2829359 0.3084346 0.3118096 0.3350835 0.3667521 0.3697842 0.4524872 0.4613668 0.4802293 0.4827345 0.4849334 0.5795037 0.5816521 0.6848729 0.6939961 0.7366788 0.8542974 0.8624534 0.9171396 0.9669278 0.9756741 1.0009446 1.0243130 1.0528560 1.0633792 1.0890553 1.1228395 1.1462467 1.1805481 1.2419081 1.2451755 1.2754943 1.2881941 1.2901616 1.3330698 1.3591368 1.5651129 1.6291921 1.6324748 1.6385234 1.6743020 1.7001964 1.7588251 1.7648277 1.8764136 1.9135803 1.9577369 1.9711190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.24000 0.98000 5212 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844598 -3.3841934 -3.3808177 -3.3805539 -3.3765803 -3.3757976 -2.0033136 -2.0032520 -2.0031869 -2.0031756 -2.0031615 -2.0030933 -2.0023474 -2.0023030 -2.0021913 -2.0021452 -1.4584930 -0.4031119 -0.3894978 -0.3547400 -0.2699991 -0.1928226 0.2342641 0.2796227 0.3095069 0.3124999 0.3286167 0.3653342 0.3728961 0.4511757 0.4619875 0.4771925 0.4789455 0.4814046 0.5736609 0.5866737 0.6777103 0.6897191 0.7463231 0.8568954 0.8625037 0.9258098 0.9623148 0.9762476 1.0154376 1.0187018 1.0457089 1.0683123 1.0937639 1.1086116 1.1432171 1.1858124 1.2504777 1.2533818 1.2786872 1.2823789 1.2934313 1.3287442 1.3698511 1.5621031 1.6131039 1.6459799 1.6608475 1.6820085 1.7021965 1.7701143 1.7766505 1.8662966 1.9015377 1.9473534 1.9758028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.26000 0.98000 5213 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844876 -3.3839268 -3.3810861 -3.3805314 -3.3765536 -3.3758229 -2.0033150 -2.0032645 -2.0031959 -2.0031810 -2.0031594 -2.0030929 -2.0023468 -2.0022809 -2.0021927 -2.0021326 -1.4581292 -0.4073679 -0.3875179 -0.3552136 -0.2641614 -0.1955516 0.2369119 0.2776794 0.3091122 0.3138617 0.3224053 0.3645911 0.3761845 0.4495082 0.4621540 0.4739383 0.4748002 0.4783647 0.5689670 0.5905632 0.6691756 0.6854018 0.7562683 0.8609393 0.8644984 0.9286165 0.9529830 0.9791278 1.0169159 1.0266187 1.0356149 1.0780730 1.0912709 1.1095597 1.1452383 1.1905630 1.2567563 1.2613192 1.2769263 1.2819092 1.2983809 1.3262416 1.3830912 1.5526526 1.5902804 1.6562626 1.6796408 1.6941904 1.7127522 1.7718851 1.7931156 1.8631804 1.8904130 1.9300419 1.9885013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 678.187 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.28000 0.98000 5214 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845183 -3.3836338 -3.3813812 -3.3805059 -3.3765240 -3.3758503 -2.0033147 -2.0032798 -2.0031869 -2.0031733 -2.0031492 -2.0030671 -2.0023397 -2.0022865 -2.0021844 -2.0021308 -1.4577325 -0.4112401 -0.3854041 -0.3562081 -0.2580467 -0.1983358 0.2368786 0.2784503 0.3041168 0.3157678 0.3201721 0.3641036 0.3795762 0.4472150 0.4616445 0.4705866 0.4710077 0.4755164 0.5655064 0.5931364 0.6604362 0.6810834 0.7646179 0.8651662 0.8693801 0.9262537 0.9421551 0.9811302 1.0165959 1.0207285 1.0429749 1.0797681 1.0915594 1.1289907 1.1493036 1.1947676 1.2578579 1.2689606 1.2751650 1.2849246 1.3058697 1.3256480 1.3978203 1.5384850 1.5650304 1.6610964 1.6876506 1.7115789 1.7345104 1.7624609 1.8122806 1.8691450 1.8843650 1.9124139 1.9985757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.30000 0.98000 5215 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845519 -3.3833211 -3.3816974 -3.3804785 -3.3764923 -3.3758799 -2.0033177 -2.0032899 -2.0031870 -2.0031735 -2.0031425 -2.0030627 -2.0023266 -2.0022906 -2.0021784 -2.0021293 -1.4573093 -0.4146683 -0.3832126 -0.3576506 -0.2518131 -0.2010748 0.2340089 0.2821454 0.2954425 0.3181317 0.3214456 0.3635708 0.3829975 0.4440766 0.4602884 0.4672648 0.4678449 0.4728892 0.5632192 0.5943238 0.6520522 0.6766419 0.7704552 0.8658729 0.8790317 0.9208708 0.9337647 0.9792173 1.0109228 1.0164527 1.0526378 1.0806972 1.1080086 1.1492848 1.1543440 1.1985535 1.2532853 1.2761761 1.2775934 1.2874105 1.3159718 1.3263627 1.4134017 1.5207228 1.5388972 1.6623890 1.6914226 1.7306464 1.7447700 1.7597883 1.8318665 1.8808745 1.8842229 1.8969689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 785.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.32000 0.98000 5216 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845870 -3.3829930 -3.3820303 -3.3804490 -3.3764589 -3.3759110 -2.0033144 -2.0032987 -2.0031832 -2.0031787 -2.0031234 -2.0030394 -2.0023249 -2.0022938 -2.0021762 -2.0021246 -1.4568670 -0.4176058 -0.3810028 -0.3594742 -0.2456087 -0.2036720 0.2293130 0.2850171 0.2884834 0.3208845 0.3239047 0.3628323 0.3863487 0.4401162 0.4580131 0.4641357 0.4651678 0.4707337 0.5618476 0.5941849 0.6443902 0.6717618 0.7737110 0.8625215 0.8916035 0.9140389 0.9304769 0.9722657 1.0060752 1.0143040 1.0615424 1.0925892 1.1258679 1.1597026 1.1692504 1.2022965 1.2462833 1.2808490 1.2832612 1.2903270 1.3277170 1.3296803 1.4292437 1.5002581 1.5132405 1.6622165 1.6942175 1.7238578 1.7490104 1.7824681 1.8487865 1.8810646 1.8873195 1.9017375 1.9991460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.34000 0.98000 5217 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846238 -3.3826545 -3.3823745 -3.3804187 -3.3764244 -3.3759432 -2.0033165 -2.0033037 -2.0031908 -2.0031826 -2.0030979 -2.0030229 -2.0023305 -2.0022966 -2.0021710 -2.0021194 -1.4564126 -0.4200189 -0.3788345 -0.3616206 -0.2395720 -0.2060416 0.2238938 0.2754034 0.2947218 0.3239680 0.3268015 0.3618330 0.3895127 0.4355801 0.4548747 0.4613671 0.4625573 0.4693202 0.5608953 0.5928509 0.6377631 0.6659453 0.7748625 0.8563470 0.9048012 0.9067248 0.9312559 0.9633611 1.0053083 1.0159891 1.0701021 1.1093669 1.1434042 1.1653929 1.1871900 1.2054571 1.2383051 1.2838370 1.2877074 1.2960637 1.3321583 1.3440490 1.4444449 1.4781726 1.4896974 1.6618650 1.6963707 1.7021229 1.7655331 1.7981444 1.8571427 1.8785988 1.8886435 1.9212418 1.9801039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.36000 0.98000 5218 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846609 -3.3827257 -3.3823096 -3.3803883 -3.3763896 -3.3759754 -2.0033154 -2.0033124 -2.0031898 -2.0031829 -2.0030710 -2.0030187 -2.0023241 -2.0023025 -2.0021678 -2.0021108 -1.4559537 -0.4218852 -0.3767649 -0.3640380 -0.2338315 -0.2081104 0.2185094 0.2655961 0.3014757 0.3273169 0.3298272 0.3606524 0.3923423 0.4307812 0.4510494 0.4591139 0.4597795 0.4686880 0.5597016 0.5905088 0.6323904 0.6586693 0.7746010 0.8503852 0.8983945 0.9152568 0.9328085 0.9595759 1.0099103 1.0210563 1.0787289 1.1270788 1.1592217 1.1706568 1.2026201 1.2086582 1.2297319 1.2861517 1.2896572 1.3045069 1.3381568 1.3610550 1.4495716 1.4642258 1.4707015 1.6621894 1.6799905 1.6990946 1.7795289 1.8011273 1.8624516 1.8656655 1.9023294 1.9364016 1.9731224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.38000 0.98000 5219 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846981 -3.3830764 -3.3819659 -3.3803576 -3.3763546 -3.3760080 -2.0033235 -2.0033139 -2.0031902 -2.0031814 -2.0030391 -2.0030102 -2.0023210 -2.0022853 -2.0021650 -2.0020973 -1.4554975 -0.4231934 -0.3748453 -0.3666823 -0.2285029 -0.2098230 0.2136540 0.2561577 0.3079056 0.3308172 0.3326995 0.3594950 0.3946832 0.4259799 0.4467906 0.4568932 0.4575630 0.4686258 0.5576234 0.5873125 0.6282382 0.6496304 0.7736982 0.8469797 0.8906392 0.9170497 0.9331246 0.9669823 1.0198752 1.0287423 1.0876655 1.1435245 1.1724439 1.1748554 1.2111998 1.2148889 1.2215949 1.2880641 1.2906510 1.3123321 1.3467101 1.3793070 1.4273923 1.4600194 1.4761147 1.6591440 1.6644975 1.7008594 1.7881357 1.7932622 1.8469897 1.8674008 1.9206053 1.9476602 1.9701557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.40000 0.98000 5220 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847343 -3.3834220 -3.3816267 -3.3803274 -3.3763200 -3.3760398 -2.0033268 -2.0033133 -2.0031788 -2.0031750 -2.0030257 -2.0029876 -2.0022977 -2.0022818 -2.0021535 -2.0020922 -1.4550512 -0.4239420 -0.3731176 -0.3695151 -0.2236850 -0.2111454 0.2096621 0.2472484 0.3136882 0.3341948 0.3351540 0.3587494 0.3963947 0.4213840 0.4423480 0.4540393 0.4568577 0.4689229 0.5542993 0.5833280 0.6248451 0.6389735 0.7730802 0.8472021 0.8838183 0.9143147 0.9314010 0.9824084 1.0332985 1.0392037 1.0969915 1.1571086 1.1766801 1.1828426 1.2112017 1.2170617 1.2235636 1.2897570 1.2907236 1.3170563 1.3577165 1.3975031 1.4037964 1.4621935 1.4889328 1.6410785 1.6679205 1.7021376 1.7804030 1.7822984 1.8373232 1.8670514 1.9412407 1.9567884 1.9645538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.42000 0.98000 5221 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847685 -3.3837568 -3.3812995 -3.3802982 -3.3762866 -3.3760706 -2.0033312 -2.0033152 -2.0031769 -2.0031684 -2.0029908 -2.0029779 -2.0022955 -2.0022786 -2.0021506 -2.0020820 -1.4546217 -0.4241395 -0.3725050 -0.3716103 -0.2194559 -0.2120667 0.2067605 0.2389779 0.3186415 0.3359561 0.3380056 0.3588976 0.3973969 0.4171463 0.4379481 0.4513391 0.4570893 0.4694168 0.5497401 0.5784506 0.6213634 0.6273440 0.7738169 0.8512219 0.8784826 0.9117983 0.9283575 1.0003564 1.0468868 1.0534792 1.1068415 1.1648167 1.1766051 1.1901686 1.2081220 1.2179465 1.2274105 1.2889518 1.2916407 1.3190186 1.3681870 1.3828638 1.4175845 1.4776960 1.5004799 1.6251606 1.6737696 1.7027412 1.7594796 1.7656547 1.8418478 1.8615691 1.9462883 1.9620436 1.9739970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.44000 0.98000 5222 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848020 -3.3840769 -3.3809887 -3.3802704 -3.3762550 -3.3761000 -2.0033549 -2.0033140 -2.0031830 -2.0031659 -2.0029811 -2.0029713 -2.0022874 -2.0022808 -2.0021454 -2.0020778 -1.4542154 -0.4238047 -0.3756216 -0.3703408 -0.2158707 -0.2125956 0.2050850 0.2314259 0.3226506 0.3358524 0.3410224 0.3602289 0.3977275 0.4134060 0.4337634 0.4489091 0.4582436 0.4699986 0.5442496 0.5723324 0.6157964 0.6169410 0.7768583 0.8586971 0.8748168 0.9109938 0.9248420 1.0180542 1.0607398 1.0696679 1.1169202 1.1603102 1.1802868 1.1941612 1.2072232 1.2178685 1.2260294 1.2864704 1.2945073 1.3209992 1.3542997 1.3902195 1.4392742 1.5022530 1.5102660 1.6119604 1.6819618 1.7022672 1.7314733 1.7495231 1.8507679 1.8537005 1.9296116 1.9780769 1.9860178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1801.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 703.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.46000 0.98000 5223 MATRIX SIZE 674 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848334 -3.3843739 -3.3806989 -3.3802445 -3.3762248 -3.3761275 -2.0033657 -2.0033157 -2.0031732 -2.0031653 -2.0029722 -2.0029527 -2.0022929 -2.0022878 -2.0021521 -2.0020665 -1.4538384 -0.4229647 -0.3788417 -0.3693076 -0.2131558 -0.2125604 0.2046836 0.2246521 0.3256005 0.3345272 0.3436538 0.3625274 0.3975405 0.4103090 0.4299090 0.4468895 0.4601992 0.4705768 0.5382329 0.5644974 0.6055565 0.6111777 0.7826068 0.8686827 0.8732626 0.9120766 0.9215270 1.0340170 1.0758211 1.0848774 1.1265742 1.1495625 1.1840553 1.1943614 1.2075028 1.2161347 1.2214274 1.2854641 1.2978849 1.3251967 1.3349732 1.4063401 1.4629753 1.5178838 1.5319449 1.6021906 1.6922980 1.7000327 1.7034652 1.7338691 1.8449894 1.8602344 1.9115228 1.9859742 1.9947599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 780.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.48000 0.98000 5224 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848621 -3.3846468 -3.3804352 -3.3802218 -3.3761984 -3.3761527 -2.0033763 -2.0033281 -2.0031753 -2.0031742 -2.0029614 -2.0029342 -2.0023065 -2.0022994 -2.0021513 -2.0020717 -1.4534962 -0.4216556 -0.3821419 -0.3684989 -0.2127818 -0.2105314 0.2055089 0.2186944 0.3273435 0.3324784 0.3458879 0.3652547 0.3970337 0.4079813 0.4264425 0.4454155 0.4627307 0.4710642 0.5320752 0.5547396 0.5974792 0.6042585 0.7906823 0.8717415 0.8828344 0.9137967 0.9198622 1.0469131 1.0919778 1.0973071 1.1334695 1.1377816 1.1846372 1.1908476 1.2074573 1.2128528 1.2171063 1.2864337 1.3001115 1.3206522 1.3321941 1.4221934 1.4870710 1.5231272 1.5640607 1.5960728 1.6767202 1.6942459 1.7052306 1.7214771 1.8373140 1.8661371 1.8957481 1.9825828 1.9983732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.50000 0.98000 5225 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848885 -3.3848877 -3.3802010 -3.3802004 -3.3761749 -3.3761744 -2.0033865 -2.0033183 -2.0031692 -2.0031638 -2.0029482 -2.0029344 -2.0023336 -2.0023162 -2.0021506 -2.0020800 -1.4531936 -0.4199208 -0.3855013 -0.3678907 -0.2124776 -0.2088020 0.2074109 0.2135838 0.3277675 0.3301534 0.3478457 0.3678704 0.3963993 0.4065507 0.4233827 0.4446863 0.4656263 0.4713682 0.5261191 0.5435818 0.5916082 0.5967600 0.7999521 0.8735892 0.8976140 0.9130644 0.9229845 1.0552176 1.1041471 1.1071421 1.1289438 1.1348280 1.1814147 1.1889157 1.2072516 1.2100653 1.2150712 1.2888526 1.2930812 1.3192614 1.3423444 1.4354045 1.5092927 1.5259340 1.5935570 1.5977176 1.6537494 1.6836742 1.7135866 1.7212747 1.8308653 1.8626243 1.8893470 1.9698545 1.9962171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.52000 0.98000 5226 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850960 -3.3849097 -3.3801825 -3.3800006 -3.3761944 -3.3761540 -2.0034233 -2.0033215 -2.0031694 -2.0031656 -2.0029410 -2.0029273 -2.0023450 -2.0023264 -2.0021492 -2.0020788 -1.4529348 -0.4178122 -0.3888959 -0.3674533 -0.2120605 -0.2075611 0.2093167 0.2101432 0.3269022 0.3278987 0.3496182 0.3700035 0.3957700 0.4060216 0.4207293 0.4449083 0.4686405 0.4713530 0.5206314 0.5320187 0.5874507 0.5893912 0.8088372 0.8781873 0.9084178 0.9169204 0.9289816 1.0563969 1.1010622 1.1129865 1.1326634 1.1341141 1.1760353 1.1918705 1.2053937 1.2087687 1.2136267 1.2810257 1.2916724 1.3269417 1.3558943 1.4440521 1.5248401 1.5281925 1.5950972 1.6296725 1.6357510 1.6721149 1.7139573 1.7362434 1.8254952 1.8514978 1.8909969 1.9521853 1.9899539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.54000 0.98000 5227 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852663 -3.3849281 -3.3801678 -3.3798360 -3.3762104 -3.3761370 -2.0034168 -2.0033224 -2.0031708 -2.0031653 -2.0029473 -2.0029355 -2.0023519 -2.0023211 -2.0021558 -2.0020810 -1.4527235 -0.4153901 -0.3922967 -0.3671539 -0.2116066 -0.2067245 0.2059348 0.2132933 0.3251067 0.3258875 0.3511994 0.3714781 0.3952224 0.4062293 0.4184947 0.4462969 0.4707205 0.4716552 0.5158206 0.5210907 0.5827142 0.5845727 0.8158886 0.8860253 0.9074424 0.9328210 0.9372079 1.0496082 1.0860789 1.1129827 1.1371225 1.1453421 1.1715022 1.1972222 1.2023711 1.2080911 1.2129551 1.2696025 1.2943126 1.3371551 1.3725903 1.4470092 1.5246050 1.5356095 1.5980296 1.6237546 1.6578947 1.6650960 1.7199851 1.7524636 1.8208924 1.8412830 1.8920988 1.9337029 1.9818211 1.9914273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.56000 0.98000 5228 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853965 -3.3849415 -3.3801567 -3.3797101 -3.3762218 -3.3761239 -2.0033782 -2.0033204 -2.0031696 -2.0031583 -2.0029566 -2.0029232 -2.0023828 -2.0023135 -2.0021640 -2.0020788 -1.4525625 -0.4127311 -0.3956574 -0.3669611 -0.2111906 -0.2061991 0.2034008 0.2164109 0.3230585 0.3241238 0.3525066 0.3723353 0.3947969 0.4068321 0.4167183 0.4489914 0.4693414 0.4742547 0.5111824 0.5124596 0.5773202 0.5825710 0.8205419 0.8963224 0.9059738 0.9410714 0.9550275 1.0381581 1.0658177 1.1122214 1.1413366 1.1562319 1.1725559 1.1984446 1.2021244 1.2069497 1.2129332 1.2597964 1.2964681 1.3480769 1.3912700 1.4446795 1.5224821 1.5333538 1.6004064 1.6184098 1.6644179 1.6769119 1.7358211 1.7683189 1.8164972 1.8345597 1.8898370 1.9174620 1.9607356 1.9793964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.58000 0.98000 5229 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854846 -3.3849507 -3.3801490 -3.3796243 -3.3762299 -3.3761146 -2.0033745 -2.0033130 -2.0031737 -2.0031534 -2.0029557 -2.0029205 -2.0023845 -2.0022952 -2.0021526 -2.0020718 -1.4524539 -0.4099676 -0.3988718 -0.3668486 -0.2108762 -0.2059014 0.2017174 0.2189384 0.3212145 0.3228730 0.3534420 0.3727616 0.3945085 0.4074525 0.4154714 0.4528985 0.4666866 0.4763104 0.5046892 0.5092928 0.5735224 0.5813163 0.8231397 0.9045324 0.9071490 0.9462320 0.9757479 1.0263823 1.0439559 1.1102094 1.1447054 1.1636318 1.1792398 1.1943064 1.2042290 1.2063877 1.2120802 1.2525178 1.2980066 1.3582651 1.4093667 1.4392898 1.5202830 1.5240179 1.6014500 1.6174998 1.6670542 1.6870951 1.7590006 1.7823353 1.8111721 1.8304847 1.8850696 1.9061039 1.9342759 1.9771133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.60000 0.98000 5230 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855299 -3.3849558 -3.3801454 -3.3795819 -3.3762345 -3.3761108 -2.0033795 -2.0033324 -2.0031865 -2.0031586 -2.0029612 -2.0029428 -2.0023951 -2.0022993 -2.0021706 -2.0020746 -1.4523993 -0.4075593 -0.4015007 -0.3667975 -0.2107079 -0.2057695 0.2008762 0.2203620 0.3201100 0.3222352 0.3539284 0.3729220 0.3943615 0.4078161 0.4148179 0.4575499 0.4627643 0.4774487 0.5011352 0.5077687 0.5715540 0.5807062 0.8242614 0.9041865 0.9138924 0.9490470 0.9971130 1.0164861 1.0241067 1.1083202 1.1464658 1.1685280 1.1841108 1.1927628 1.2004194 1.2084466 1.2106698 1.2484195 1.2985947 1.3647715 1.4217974 1.4346086 1.5145364 1.5195327 1.6018296 1.6177982 1.6690254 1.6920057 1.7799986 1.7914415 1.8035871 1.8280253 1.8808095 1.9025452 1.9143300 1.9768763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.20000 1.00000 5231 MATRIX SIZE 693 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3845438 -3.3845096 -3.3804944 -3.3804622 -3.3766257 -3.3757544 -2.0032765 -2.0032105 -2.0031735 -2.0031616 -2.0031379 -2.0030939 -2.0023377 -2.0022945 -2.0021746 -2.0021413 -1.4591156 -0.3938125 -0.3929331 -0.3552955 -0.2804755 -0.1878786 0.2255321 0.2867096 0.3070410 0.3115529 0.3410299 0.3668791 0.3685923 0.4536707 0.4605100 0.4830159 0.4862063 0.4887919 0.5762725 0.5860142 0.6905857 0.6983159 0.7283224 0.8524748 0.8634715 0.9059742 0.9682679 0.9761657 0.9856401 1.0328236 1.0441253 1.0715562 1.0939344 1.1321770 1.1539303 1.1748154 1.2331639 1.2363604 1.2725653 1.2871596 1.2937606 1.3388095 1.3518638 1.5634257 1.6233316 1.6239856 1.6276042 1.6666553 1.6993432 1.7425462 1.7604465 1.8905976 1.9260188 1.9557614 1.9812259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.22000 1.00000 5232 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845526 -3.3843050 -3.3807031 -3.3804581 -3.3766035 -3.3757761 -2.0033091 -2.0032441 -2.0031891 -2.0031751 -2.0031636 -2.0030957 -2.0023445 -2.0022997 -2.0021892 -2.0021467 -1.4587989 -0.3984953 -0.3912065 -0.3551955 -0.2751714 -0.1902619 0.2302019 0.2827226 0.3085385 0.3121571 0.3340759 0.3673299 0.3698090 0.4524712 0.4612866 0.4801592 0.4822424 0.4852284 0.5797713 0.5811220 0.6830031 0.6940142 0.7382522 0.8550082 0.8631081 0.9157392 0.9646434 0.9769231 1.0016468 1.0254901 1.0543709 1.0572990 1.0958462 1.1180256 1.1504988 1.1801000 1.2428629 1.2437175 1.2759689 1.2879264 1.2902382 1.3332096 1.3600124 1.5627863 1.6114034 1.6354291 1.6550184 1.6762577 1.7003475 1.7588114 1.7644967 1.8759186 1.9081515 1.9631115 1.9691065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.24000 1.00000 5233 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845793 -3.3840531 -3.3809573 -3.3804366 -3.3765778 -3.3757998 -2.0033126 -2.0032532 -2.0031873 -2.0031755 -2.0031609 -2.0030919 -2.0023470 -2.0023028 -2.0021919 -2.0021449 -1.4584379 -0.4029312 -0.3892641 -0.3556997 -0.2693609 -0.1928447 0.2341874 0.2792861 0.3097511 0.3134510 0.3260523 0.3667679 0.3729461 0.4509996 0.4617243 0.4770376 0.4779207 0.4820101 0.5744998 0.5849774 0.6737979 0.6895679 0.7494275 0.8583139 0.8650177 0.9209193 0.9562542 0.9799323 1.0161658 1.0218829 1.0404869 1.0686752 1.0998996 1.1071051 1.1519182 1.1847797 1.2515839 1.2516665 1.2797776 1.2817295 1.2944965 1.3302870 1.3708826 1.5555474 1.5926674 1.6475593 1.6809178 1.6895074 1.7044395 1.7686155 1.7768225 1.8655966 1.8906953 1.9429481 1.9867097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1167.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.052 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.26000 1.00000 5234 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846091 -3.3837725 -3.3812406 -3.3804125 -3.3765502 -3.3758263 -2.0033127 -2.0032726 -2.0031951 -2.0031856 -2.0031573 -2.0030906 -2.0023463 -2.0022835 -2.0021930 -2.0021326 -1.4580388 -0.4070333 -0.3871538 -0.3567294 -0.2632152 -0.1955299 0.2362257 0.2778191 0.3083569 0.3152954 0.3199205 0.3664380 0.3762243 0.4490118 0.4615910 0.4737463 0.4737807 0.4789467 0.5703365 0.5876580 0.6644475 0.6850723 0.7596891 0.8633720 0.8680484 0.9212089 0.9454366 0.9827490 1.0168429 1.0211931 1.0415221 1.0813612 1.0851907 1.1237187 1.1549921 1.1893107 1.2575983 1.2590864 1.2765142 1.2829427 1.3006682 1.3290082 1.3834488 1.5435331 1.5702466 1.6557704 1.6916241 1.7072805 1.7236287 1.7673267 1.7946831 1.8626142 1.8792185 1.9227892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.28000 1.00000 5235 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846415 -3.3834690 -3.3815463 -3.3803860 -3.3765190 -3.3758547 -2.0033141 -2.0032832 -2.0031858 -2.0031746 -2.0031472 -2.0030640 -2.0023239 -2.0022874 -2.0021761 -2.0021309 -1.4576084 -0.4107335 -0.3849288 -0.3582063 -0.2568941 -0.1982188 0.2352962 0.2794463 0.3009334 0.3175891 0.3195710 0.3660277 0.3795791 0.4462850 0.4606833 0.4701331 0.4704141 0.4760982 0.5673185 0.5891066 0.6555076 0.6804909 0.7678691 0.8699716 0.8709108 0.9182835 0.9355121 0.9818029 1.0082171 1.0197664 1.0537072 1.0815706 1.0956158 1.1431770 1.1590189 1.1935945 1.2581092 1.2667547 1.2760262 1.2858243 1.3090707 1.3294601 1.3971510 1.5277662 1.5457148 1.6602742 1.6943705 1.7269041 1.7504054 1.7549843 1.8156335 1.8663286 1.8777052 1.9039227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1173.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.30000 1.00000 5236 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846762 -3.3831478 -3.3818717 -3.3803565 -3.3764862 -3.3758850 -2.0033052 -2.0032920 -2.0031820 -2.0031644 -2.0031271 -2.0030434 -2.0022998 -2.0022838 -2.0021705 -2.0021248 -1.4571539 -0.4139794 -0.3826468 -0.3600589 -0.2505465 -0.2008151 0.2317030 0.2839150 0.2909424 0.3202615 0.3218578 0.3653511 0.3829269 0.4427147 0.4588638 0.4669850 0.4671773 0.4736368 0.5653039 0.5893536 0.6473016 0.6756076 0.7734529 0.8680165 0.8809107 0.9138602 0.9299951 0.9749206 1.0021491 1.0173531 1.0652019 1.0906486 1.1120058 1.1632762 1.1634189 1.1977520 1.2530888 1.2747614 1.2793681 1.2884599 1.3199216 1.3311463 1.4114638 1.5089173 1.5204773 1.6625281 1.6965880 1.7328542 1.7487907 1.7760276 1.8377302 1.8691945 1.8878376 1.8897249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.32000 1.00000 5237 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847124 -3.3828145 -3.3822116 -3.3803272 -3.3764522 -3.3759168 -2.0033070 -2.0033025 -2.0031869 -2.0031827 -2.0031170 -2.0030424 -2.0023055 -2.0022868 -2.0021683 -2.0021222 -1.4566827 -0.4167310 -0.3803677 -0.3622253 -0.2443110 -0.2032295 0.2266265 0.2804766 0.2900584 0.3232551 0.3248948 0.3643235 0.3861627 0.4384466 0.4561144 0.4640492 0.4641749 0.4718183 0.5639239 0.5885208 0.6401001 0.6700055 0.7765416 0.8618302 0.8918757 0.9094205 0.9292212 0.9638547 1.0007722 1.0180546 1.0752029 1.1068630 1.1293750 1.1680066 1.1820470 1.2013533 1.2460057 1.2825235 1.2832121 1.2918025 1.3322553 1.3342114 1.4258356 1.4876181 1.4960491 1.6637788 1.6990470 1.7117969 1.7647243 1.7964960 1.8573104 1.8711898 1.8782348 1.9089969 1.9994185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.34000 1.00000 5238 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847494 -3.3825602 -3.3824715 -3.3802965 -3.3764174 -3.3759487 -2.0033093 -2.0032980 -2.0031844 -2.0031812 -2.0030541 -2.0030113 -2.0022987 -2.0022743 -2.0021567 -2.0021024 -1.4562026 -0.4189600 -0.3781504 -0.3646495 -0.2383168 -0.2053827 0.2210988 0.2700936 0.2968493 0.3265249 0.3282316 0.3629911 0.3891692 0.4337634 0.4525567 0.4610455 0.4615864 0.4707531 0.5625976 0.5867603 0.6341367 0.6631546 0.7776674 0.8544397 0.8975967 0.9087582 0.9297635 0.9550063 1.0054201 1.0222753 1.0844216 1.1257010 1.1465126 1.1724392 1.1985548 1.2051033 1.2384058 1.2869289 1.2871203 1.2996928 1.3391967 1.3468064 1.4398400 1.4647288 1.4743923 1.6648848 1.6895935 1.7017571 1.7798641 1.8057095 1.8693009 1.8699722 1.8849355 1.9276708 1.9797498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.36000 1.00000 5239 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847869 -3.3829117 -3.3821271 -3.3802663 -3.3763823 -3.3759814 -2.0033186 -2.0033032 -2.0031872 -2.0031809 -2.0030436 -2.0030086 -2.0023016 -2.0022785 -2.0021581 -2.0020990 -1.4557213 -0.4206506 -0.3760508 -0.3672852 -0.2326836 -0.2072118 0.2157929 0.2600469 0.3036059 0.3299899 0.3315946 0.3615009 0.3918042 0.4289360 0.4484085 0.4579174 0.4595424 0.4703295 0.5606580 0.5842285 0.6294695 0.6546040 0.7775461 0.8488754 0.8941341 0.9106096 0.9288830 0.9560727 1.0161171 1.0290415 1.0932638 1.1441219 1.1618530 1.1763048 1.2084768 1.2116640 1.2297340 1.2889036 1.2894731 1.3097645 1.3463441 1.3632831 1.4392199 1.4547038 1.4584970 1.6646834 1.6701685 1.7045055 1.7919573 1.8012535 1.8605984 1.8783438 1.9024138 1.9372676 1.9734650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.38000 1.00000 5240 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848230 -3.3832608 -3.3817849 -3.3802361 -3.3763474 -3.3760130 -2.0033229 -2.0033061 -2.0031732 -2.0031723 -2.0030315 -2.0030023 -2.0022906 -2.0022769 -2.0021561 -2.0020947 -1.4552464 -0.4217960 -0.3741169 -0.3700908 -0.2275173 -0.2086723 0.2111492 0.2504990 0.3098971 0.3335559 0.3346369 0.3601833 0.3939279 0.4241964 0.4439400 0.4547553 0.4582144 0.4703538 0.5576165 0.5810327 0.6258074 0.6442468 0.7770808 0.8467552 0.8884055 0.9084739 0.9262656 0.9677944 1.0314141 1.0378810 1.1020979 1.1601850 1.1747550 1.1797023 1.2112295 1.2212356 1.2214063 1.2895115 1.2915285 1.3178077 1.3558985 1.3815566 1.4151077 1.4527189 1.4671034 1.6474986 1.6707275 1.7071565 1.7897267 1.7977566 1.8459334 1.8823704 1.9241528 1.9441332 1.9686108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.40000 1.00000 5241 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848587 -3.3836018 -3.3814514 -3.3802070 -3.3763133 -3.3760446 -2.0033288 -2.0033110 -2.0031746 -2.0031671 -2.0030117 -2.0029905 -2.0023023 -2.0022781 -2.0021570 -2.0020882 -1.4547852 -0.4224002 -0.3730308 -0.3723869 -0.2229063 -0.2097423 0.2074617 0.2415658 0.3154462 0.3368191 0.3370783 0.3596005 0.3954166 0.4197116 0.4393975 0.4516784 0.4577206 0.4706521 0.5533286 0.5771454 0.6224252 0.6324528 0.7773562 0.8485827 0.8823392 0.9065309 0.9225917 0.9841406 1.0485211 1.0493222 1.1111104 1.1703717 1.1834446 1.1846885 1.2104293 1.2172374 1.2267909 1.2886647 1.2933861 1.3217013 1.3668529 1.3919267 1.4015531 1.4601653 1.4788717 1.6299590 1.6756133 1.7094807 1.7754784 1.7871655 1.8407719 1.8787263 1.9476227 1.9537321 1.9574224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.42000 1.00000 5242 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848933 -3.3839300 -3.3811320 -3.3801789 -3.3762807 -3.3760749 -2.0033444 -2.0033130 -2.0031832 -2.0031654 -2.0029869 -2.0029761 -2.0022955 -2.0022823 -2.0021515 -2.0020807 -1.4543450 -0.4224769 -0.3760754 -0.3708857 -0.2189136 -0.2104245 0.2049233 0.2333365 0.3200822 0.3375409 0.3403974 0.3603462 0.3962353 0.4156311 0.4349978 0.4488083 0.4581235 0.4711000 0.5479876 0.5723485 0.6184345 0.6200602 0.7794522 0.8542045 0.8769556 0.9067601 0.9184978 1.0016325 1.0608890 1.0679481 1.1200531 1.1701470 1.1895595 1.1913328 1.2064409 1.2179286 1.2272485 1.2864026 1.2960506 1.3234749 1.3635616 1.3861653 1.4234906 1.4791688 1.4894475 1.6150625 1.6824888 1.7110863 1.7598349 1.7626730 1.8467134 1.8699219 1.9404640 1.9667366 1.9690071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.44000 1.00000 5243 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849261 -3.3842393 -3.3808313 -3.3801523 -3.3762494 -3.3761035 -2.0033666 -2.0033167 -2.0031736 -2.0031662 -2.0029753 -2.0029731 -2.0022942 -2.0022882 -2.0021518 -2.0020753 -1.4539322 -0.4220493 -0.3791984 -0.3696239 -0.2155728 -0.2107461 0.2036348 0.2258789 0.3236792 0.3366846 0.3433782 0.3625412 0.3964590 0.4121047 0.4308923 0.4462707 0.4593795 0.4716021 0.5419504 0.5661516 0.6082769 0.6132282 0.7840346 0.8631811 0.8729635 0.9092388 0.9143978 1.0185730 1.0747555 1.0855581 1.1288676 1.1624885 1.1931966 1.1944126 1.2058724 1.2180314 1.2231465 1.2847837 1.2996114 1.3267136 1.3437245 1.4002449 1.4472905 1.4985311 1.5056271 1.6033067 1.6914562 1.7115309 1.7345562 1.7438227 1.8550822 1.8592610 1.9220582 1.9789031 1.9843741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 762.755 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.46000 1.00000 5244 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849563 -3.3845252 -3.3805544 -3.3801280 -3.3762214 -3.3761298 -2.0033685 -2.0033285 -2.0031753 -2.0031750 -2.0029596 -2.0029371 -2.0023073 -2.0022981 -2.0021498 -2.0020696 -1.4535529 -0.4211485 -0.3823772 -0.3685986 -0.2128837 -0.2107572 0.2036039 0.2192411 0.3261123 0.3347228 0.3459650 0.3656504 0.3962499 0.4092849 0.4271653 0.4442094 0.4613620 0.4720700 0.5355881 0.5579592 0.5983753 0.6067773 0.7910003 0.8708939 0.8749855 0.9105346 0.9136328 1.0338815 1.0899090 1.1003208 1.1363565 1.1514484 1.1926460 1.1929377 1.2069089 1.2167790 1.2179596 1.2851523 1.3025648 1.3273458 1.3327115 1.4155327 1.4719114 1.5058049 1.5362145 1.5951427 1.7005293 1.7086573 1.7088687 1.7297338 1.8487724 1.8621598 1.9044654 1.9885314 1.9898226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.48000 1.00000 5245 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3847831 -3.3803046 -3.3801057 -3.3761961 -3.3761534 -2.0033876 -2.0033194 -2.0031698 -2.0031652 -2.0029544 -2.0029302 -2.0023063 -2.0022992 -2.0021488 -2.0020727 -1.4532128 -0.4198140 -0.3855925 -0.3677941 -0.2108108 -0.2105247 0.2047381 0.2134617 0.3272792 0.3322357 0.3482050 0.3689613 0.3957942 0.4073559 0.4238494 0.4428119 0.4638765 0.4724193 0.5292339 0.5476818 0.5910310 0.5995211 0.7993730 0.8713876 0.8890803 0.9071500 0.9194986 1.0462919 1.1054369 1.1096351 1.1396910 1.1406062 1.1886057 1.1897623 1.2072815 1.2153838 1.2154896 1.2872745 1.2974341 1.3229715 1.3420921 1.4292932 1.4957794 1.5111484 1.5691723 1.5910652 1.6798493 1.6982567 1.7167421 1.7227743 1.8397541 1.8630136 1.8929628 1.9845088 1.9934706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1633.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 725.822 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.50000 1.00000 5246 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850085 -3.3850075 -3.3800867 -3.3800862 -3.3761741 -3.3761738 -2.0033895 -2.0033225 -2.0031688 -2.0031645 -2.0029431 -2.0029301 -2.0023366 -2.0023174 -2.0021493 -2.0020784 -1.4529165 -0.4180916 -0.3888256 -0.3671862 -0.2101293 -0.2092899 0.2068382 0.2085620 0.3271797 0.3296353 0.3501780 0.3718838 0.3952587 0.4064437 0.4209492 0.4423127 0.4667317 0.4725235 0.5231674 0.5360997 0.5859691 0.5921229 0.8075594 0.8753221 0.9021277 0.9072831 0.9263415 1.0539584 1.1086632 1.1186925 1.1314415 1.1422610 1.1820732 1.1908054 1.2058804 1.2146374 1.2151592 1.2849727 1.2902226 1.3293282 1.3549583 1.4398121 1.5140456 1.5167153 1.5911775 1.6028998 1.6574539 1.6833957 1.7214481 1.7311888 1.8324754 1.8542641 1.8919496 1.9711898 1.9931334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 779.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.52000 1.00000 5247 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851978 -3.3850277 -3.3800699 -3.3799049 -3.3761924 -3.3761551 -2.0034316 -2.0033262 -2.0031773 -2.0031666 -2.0029374 -2.0029239 -2.0023545 -2.0023323 -2.0021498 -2.0020795 -1.4526684 -0.4160346 -0.3920552 -0.3667456 -0.2096553 -0.2082340 0.2045523 0.2095916 0.3260158 0.3272005 0.3519170 0.3740490 0.3947502 0.4065057 0.4184667 0.4429853 0.4697146 0.4722037 0.5176108 0.5243790 0.5825252 0.5852401 0.8140129 0.8833025 0.9008893 0.9239071 0.9335914 1.0542729 1.0954891 1.1191534 1.1392748 1.1459304 1.1753679 1.1957439 1.2032295 1.2136473 1.2144432 1.2725569 1.2930696 1.3392305 1.3713429 1.4460381 1.5144838 1.5315213 1.5944387 1.6353835 1.6395921 1.6705599 1.7229637 1.7468429 1.8268044 1.8423345 1.8947619 1.9540089 1.9890568 1.9978748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.385 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.54000 1.00000 5248 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853481 -3.3850441 -3.3800580 -3.3797581 -3.3762060 -3.3761399 -2.0034033 -2.0033255 -2.0031692 -2.0031655 -2.0029422 -2.0029356 -2.0023594 -2.0023514 -2.0021542 -2.0020860 -1.4524718 -0.4137039 -0.3952536 -0.3664418 -0.2091854 -0.2075469 0.2014406 0.2125759 0.3241919 0.3251236 0.3533852 0.3753758 0.3943273 0.4072404 0.4164250 0.4451117 0.4711451 0.4726504 0.5127824 0.5136362 0.5793926 0.5801981 0.8181484 0.8947451 0.8989604 0.9405687 0.9432091 1.0469269 1.0758226 1.1167173 1.1505508 1.1518448 1.1721931 1.2004588 1.2012642 1.2128706 1.2136655 1.2616699 1.2954802 1.3500227 1.3905814 1.4478713 1.5128152 1.5365402 1.5989477 1.6275009 1.6615210 1.6656347 1.7291345 1.7626656 1.8221287 1.8329883 1.8959791 1.9367700 1.9696760 1.9839980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.56000 1.00000 5249 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854578 -3.3850563 -3.3800487 -3.3796533 -3.3762158 -3.3761290 -2.0033806 -2.0033401 -2.0031721 -2.0031629 -2.0029574 -2.0029249 -2.0023909 -2.0023653 -2.0021636 -2.0020863 -1.4523295 -0.4111823 -0.3983694 -0.3662471 -0.2087918 -0.2071356 0.1992197 0.2152833 0.3222614 0.3235443 0.3545090 0.3760354 0.3940145 0.4081393 0.4148861 0.4487987 0.4688565 0.4752530 0.5049873 0.5088962 0.5749652 0.5786801 0.8203969 0.8975202 0.9075734 0.9464740 0.9637840 1.0355571 1.0537360 1.1146269 1.1544182 1.1619282 1.1752188 1.1964232 1.2053586 1.2096396 1.2133981 1.2530026 1.2972416 1.3605800 1.4108926 1.4460814 1.5101422 1.5310594 1.6023713 1.6212074 1.6641709 1.6805893 1.7444867 1.7774522 1.8169651 1.8268666 1.8937944 1.9217455 1.9426167 1.9804913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.58000 1.00000 5250 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855242 -3.3850633 -3.3800430 -3.3795889 -3.3762222 -3.3761214 -2.0033819 -2.0033243 -2.0031791 -2.0031582 -2.0029564 -2.0029225 -2.0023926 -2.0023506 -2.0021408 -2.0020771 -1.4522433 -0.4086526 -0.4012442 -0.3661396 -0.2085317 -0.2069228 0.1978903 0.2171889 0.3207978 0.3225591 0.3552166 0.3763090 0.3938272 0.4088111 0.4139282 0.4538295 0.4649048 0.4771358 0.4994788 0.5062789 0.5722185 0.5778190 0.8214457 0.8966488 0.9184047 0.9504813 0.9853171 1.0251913 1.0309489 1.1125590 1.1569957 1.1689398 1.1819225 1.1934070 1.2043685 1.2087525 1.2125883 1.2476686 1.2984944 1.3689859 1.4287229 1.4428906 1.5078813 1.5203755 1.6037244 1.6193255 1.6681327 1.6866803 1.7675039 1.7888845 1.8083844 1.8233874 1.8899382 1.9111756 1.9221404 1.9791580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.40000 0.60000 1.00000 5251 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855472 -3.3850651 -3.3800412 -3.3795671 -3.3762243 -3.3761188 -2.0033698 -2.0033239 -2.0031852 -2.0031554 -2.0029427 -2.0029413 -2.0023986 -2.0023522 -2.0021351 -2.0020748 -1.4522144 -0.4071179 -0.4028920 -0.3661053 -0.2084410 -0.2068580 0.1974474 0.2178769 0.3202511 0.3222258 0.3554570 0.3763782 0.3937650 0.4090497 0.4135993 0.4595450 0.4595641 0.4778418 0.4976304 0.5053319 0.5712802 0.5775425 0.8217475 0.8963550 0.9228580 0.9519047 1.0049771 1.0108235 1.0208375 1.1116496 1.1579013 1.1720641 1.1843946 1.1949101 1.1993014 1.2105460 1.2113266 1.2458930 1.2989133 1.3722672 1.4366572 1.4412636 1.5069911 1.5144829 1.6039748 1.6191298 1.6702855 1.6877625 1.7853558 1.7933757 1.7972091 1.8223331 1.8878396 1.9071037 1.9144026 1.9788416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.24000 0.24000 0.24000 5252 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852807 -3.3826105 -3.3824199 -3.3797722 -3.3764692 -3.3758967 -2.0032914 -2.0032790 -2.0031918 -2.0031661 -2.0031038 -2.0030302 -2.0023074 -2.0022998 -2.0021667 -2.0021191 -1.4563024 -0.4004615 -0.3818578 -0.3811072 -0.2458470 -0.1960651 0.2218704 0.2676568 0.2909325 0.3284760 0.3319430 0.3693858 0.3799636 0.4401073 0.4465661 0.4662607 0.4691314 0.4740131 0.5626378 0.5847550 0.6230966 0.6532604 0.8085328 0.8178250 0.8677272 0.9124374 0.9164995 0.9346112 1.0401998 1.0913341 1.1060351 1.1185680 1.1689081 1.1934212 1.1974934 1.2227913 1.2269573 1.2675604 1.2866820 1.2942677 1.3386967 1.3469066 1.3963150 1.4326285 1.4582484 1.6684926 1.6848454 1.7265419 1.7719408 1.8040729 1.8499848 1.8836737 1.9100820 1.9379002 1.9823879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.26000 0.26000 0.24000 5253 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853189 -3.3829636 -3.3820759 -3.3797429 -3.3764338 -3.3759290 -2.0033065 -2.0032869 -2.0031974 -2.0031654 -2.0030880 -2.0030145 -2.0023189 -2.0022996 -2.0021621 -2.0021183 -1.4557079 -0.4026648 -0.3849269 -0.3784320 -0.2403261 -0.1972083 0.2164900 0.2560488 0.2977834 0.3334357 0.3349596 0.3666102 0.3828197 0.4352005 0.4415216 0.4609654 0.4664982 0.4739857 0.5620000 0.5782135 0.6209779 0.6427253 0.8066419 0.8326530 0.8587223 0.9094614 0.9133035 0.9281723 1.0560197 1.1067222 1.1229872 1.1308070 1.1842186 1.1969881 1.2009425 1.2253836 1.2346594 1.2693953 1.2906915 1.3087037 1.3484971 1.3505005 1.3786580 1.4287805 1.4494448 1.6698313 1.6846545 1.7250679 1.7669988 1.8169045 1.8413380 1.9181604 1.9240546 1.9676273 1.9757601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.28000 0.24000 5254 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853570 -3.3833140 -3.3817354 -3.3797141 -3.3763990 -3.3759611 -2.0033210 -2.0033144 -2.0032002 -2.0031702 -2.0030767 -2.0030182 -2.0023272 -2.0023043 -2.0021622 -2.0021148 -1.4551201 -0.4044650 -0.3879370 -0.3758737 -0.2351825 -0.1981311 0.2113293 0.2449935 0.3044981 0.3380040 0.3383170 0.3639961 0.3854751 0.4302151 0.4364646 0.4556151 0.4642549 0.4742662 0.5602994 0.5723199 0.6181077 0.6309041 0.8074872 0.8470187 0.8513790 0.8975830 0.9079610 0.9373021 1.0733107 1.1168427 1.1404932 1.1440257 1.1959317 1.2005253 1.2037302 1.2273518 1.2399155 1.2712452 1.2981978 1.3232147 1.3504843 1.3569279 1.3680044 1.4263050 1.4430533 1.6506267 1.7019918 1.7285310 1.7614946 1.8301060 1.8332476 1.9359435 1.9517790 1.9700563 1.9845977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1143.116 Mflops Seclr4(Backtransform (CPU)) : 0.090 91.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.30000 0.30000 0.24000 5255 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853938 -3.3836562 -3.3814024 -3.3796853 -3.3763645 -3.3759921 -2.0033372 -2.0033167 -2.0031860 -2.0031681 -2.0030197 -2.0029704 -2.0023272 -2.0022939 -2.0021452 -2.0020914 -1.4545480 -0.4058601 -0.3908430 -0.3734979 -0.2304675 -0.1988298 0.2067659 0.2346052 0.3106247 0.3410079 0.3422974 0.3625416 0.3877774 0.4253244 0.4316907 0.4503173 0.4625129 0.4747399 0.5564163 0.5683212 0.6114017 0.6205913 0.8102087 0.8466322 0.8595144 0.8851510 0.9093529 0.9472181 1.0909144 1.1266934 1.1488100 1.1633449 1.1992651 1.2034583 1.2044029 1.2298393 1.2485656 1.2738198 1.3071906 1.3372241 1.3449222 1.3628378 1.3672864 1.4287654 1.4408104 1.6318029 1.7207379 1.7331248 1.7562128 1.8269551 1.8452041 1.9343029 1.9655715 1.9740133 1.9836333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.24000 5256 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854301 -3.3839848 -3.3810839 -3.3796577 -3.3763315 -3.3760225 -2.0033471 -2.0033189 -2.0031878 -2.0031698 -2.0030086 -2.0029727 -2.0023303 -2.0022998 -2.0021448 -2.0020856 -1.4540006 -0.4068719 -0.3936035 -0.3713503 -0.2262320 -0.1993084 0.2030316 0.2249757 0.3158102 0.3438881 0.3439174 0.3638561 0.3896224 0.4206432 0.4274263 0.4452162 0.4613413 0.4753239 0.5502838 0.5663747 0.5981751 0.6145156 0.8129566 0.8451746 0.8679462 0.8782150 0.9156736 0.9569769 1.1072249 1.1364195 1.1558721 1.1789928 1.1910094 1.2056160 1.2072008 1.2321731 1.2497816 1.2830757 1.3165672 1.3426778 1.3466942 1.3666983 1.3689629 1.4385870 1.4445809 1.6154634 1.7333107 1.7403221 1.7548644 1.8221826 1.8610022 1.9147489 1.9590247 1.9605246 1.9925456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1497.295 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.34000 0.24000 5257 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854632 -3.3842945 -3.3807836 -3.3796325 -3.3763005 -3.3760507 -2.0033535 -2.0033417 -2.0031857 -2.0031688 -2.0029858 -2.0029537 -2.0023550 -2.0023098 -2.0021416 -2.0020802 -1.4534863 -0.4075350 -0.3961795 -0.3694591 -0.2225300 -0.1995637 0.2002516 0.2161834 0.3197654 0.3428956 0.3465800 0.3684303 0.3909587 0.4162724 0.4238097 0.4404737 0.4608313 0.4759505 0.5430960 0.5654030 0.5827303 0.6087355 0.8143561 0.8459495 0.8716048 0.8791303 0.9276547 0.9661609 1.1198798 1.1457236 1.1616486 1.1808867 1.1907862 1.2076467 1.2083516 1.2347879 1.2436179 1.2903491 1.3278595 1.3467185 1.3489035 1.3641066 1.3822258 1.4537243 1.4554443 1.6028594 1.7263759 1.7595235 1.7609224 1.8186848 1.8717658 1.8898597 1.9368080 1.9557231 1.9872945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.24000 5258 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854943 -3.3845814 -3.3805068 -3.3796088 -3.3762724 -3.3760768 -2.0033771 -2.0033500 -2.0031842 -2.0031718 -2.0029764 -2.0029500 -2.0023598 -2.0023112 -2.0021423 -2.0020801 -1.4530128 -0.4078976 -0.3985360 -0.3678375 -0.2194253 -0.1995791 0.1984541 0.2082917 0.3222714 0.3406681 0.3490152 0.3749943 0.3918455 0.4122870 0.4208636 0.4362526 0.4610444 0.4765824 0.5355443 0.5647927 0.5667357 0.6021786 0.8145481 0.8475544 0.8721595 0.8885269 0.9435447 0.9742184 1.1240611 1.1545569 1.1649726 1.1768245 1.1989379 1.2067140 1.2090482 1.2356089 1.2370453 1.2878957 1.3380396 1.3427176 1.3575501 1.3709331 1.4006421 1.4653510 1.4775244 1.5946146 1.7159550 1.7659740 1.7822689 1.8154804 1.8467419 1.8936919 1.9137988 1.9507744 1.9718474 1.9996730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.114 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.24000 5259 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855220 -3.3848406 -3.3802589 -3.3795874 -3.3762470 -3.3761007 -2.0034121 -2.0033564 -2.0031881 -2.0031736 -2.0029743 -2.0029313 -2.0023919 -2.0023540 -2.0021512 -2.0021027 -1.4525874 -0.4080177 -0.4006418 -0.3664851 -0.2169823 -0.1993261 0.1975790 0.2013522 0.3232814 0.3382990 0.3511443 0.3825120 0.3924451 0.4087357 0.4184878 0.4327802 0.4620234 0.4771880 0.5279154 0.5506697 0.5643512 0.5951428 0.8139417 0.8511120 0.8713369 0.9038780 0.9615569 0.9804094 1.1170708 1.1623775 1.1683719 1.1794168 1.2016488 1.2047894 1.2093259 1.2280918 1.2383187 1.2777190 1.3391877 1.3448891 1.3609242 1.3938644 1.4217223 1.4768389 1.5034097 1.5907279 1.7042510 1.7715433 1.7998668 1.8111879 1.8164637 1.8914713 1.8971249 1.9440504 1.9558615 1.9966954 1.9987487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.24000 5260 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855465 -3.3850660 -3.3800411 -3.3795686 -3.3762242 -3.3761213 -2.0034160 -2.0033626 -2.0031801 -2.0031726 -2.0029646 -2.0029277 -2.0023952 -2.0023542 -2.0021504 -2.0020999 -1.4522162 -0.4079590 -0.4024699 -0.3653908 -0.2152308 -0.1987961 0.1954124 0.1974855 0.3230633 0.3361277 0.3529346 0.3900523 0.3932227 0.4056861 0.4165481 0.4303984 0.4637953 0.4777404 0.5203790 0.5347624 0.5640034 0.5882353 0.8127508 0.8577565 0.8700425 0.9224935 0.9806515 0.9838120 1.1049526 1.1685311 1.1739205 1.1820840 1.1935067 1.2083161 1.2090097 1.2231541 1.2386586 1.2634996 1.3373269 1.3468665 1.3721843 1.4182764 1.4448608 1.4874313 1.5319588 1.5906101 1.6925106 1.7726618 1.7754342 1.8041169 1.8306173 1.8704922 1.8879684 1.9376786 1.9453076 1.9998275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.24000 5261 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855673 -3.3852562 -3.3798591 -3.3795530 -3.3762064 -3.3761386 -2.0034208 -2.0033856 -2.0031876 -2.0031816 -2.0029559 -2.0029284 -2.0023981 -2.0023807 -2.0021839 -2.0020998 -1.4519049 -0.4077893 -0.4039972 -0.3645371 -0.2141221 -0.1980493 0.1905054 0.1979614 0.3221767 0.3340909 0.3543708 0.3928221 0.3982517 0.4031534 0.4149828 0.4297580 0.4663316 0.4782152 0.5130481 0.5191573 0.5637274 0.5820230 0.8112886 0.8674197 0.8686990 0.9420784 0.9839703 1.0001855 1.0928633 1.1697766 1.1788918 1.1810865 1.1854096 1.2062400 1.2121404 1.2207585 1.2384003 1.2481061 1.3369320 1.3471940 1.3878969 1.4391390 1.4696778 1.4980887 1.5620905 1.5925391 1.6815054 1.7371269 1.7769859 1.7932625 1.8474110 1.8511665 1.8747680 1.9343083 1.9429187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 952.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.24000 5262 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855838 -3.3854066 -3.3797143 -3.3795400 -3.3761914 -3.3761525 -2.0034352 -2.0033908 -2.0031906 -2.0031807 -2.0029417 -2.0029182 -2.0024220 -2.0023779 -2.0021863 -2.0020905 -1.4516580 -0.4075740 -0.4052046 -0.3639026 -0.2135186 -0.1972228 0.1866611 0.1987473 0.3211982 0.3321101 0.3554594 0.3933580 0.4011716 0.4036332 0.4139153 0.4320592 0.4695678 0.4786046 0.5040089 0.5060616 0.5635163 0.5769415 0.8098851 0.8675213 0.8794718 0.9574020 0.9844328 1.0196143 1.0822604 1.1601750 1.1766992 1.1826384 1.1847826 1.2051693 1.2142052 1.2195135 1.2347485 1.2381623 1.3374728 1.3473051 1.4052019 1.4529157 1.4959293 1.5111542 1.5924783 1.5945248 1.6720529 1.7022111 1.7741503 1.7825887 1.8331168 1.8344777 1.8890350 1.9333317 1.9483560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.24000 5263 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855949 -3.3855156 -3.3796083 -3.3795306 -3.3761799 -3.3761623 -2.0034314 -2.0033921 -2.0031771 -2.0031758 -2.0029030 -2.0028771 -2.0024177 -2.0023695 -2.0021790 -2.0020709 -1.4514790 -0.4073720 -0.4060773 -0.3634667 -0.2132448 -0.1964844 0.1839002 0.1995693 0.3204834 0.3303036 0.3562143 0.3937732 0.3997528 0.4061457 0.4134545 0.4381868 0.4733236 0.4788930 0.4895721 0.4996160 0.5633708 0.5732288 0.8087659 0.8666227 0.8930330 0.9567641 0.9964860 1.0379439 1.0721240 1.1457462 1.1717098 1.1860223 1.1871250 1.2021040 1.2162229 1.2177811 1.2274032 1.2381298 1.3383021 1.3475308 1.4222373 1.4582850 1.5229380 1.5263875 1.5949126 1.6209104 1.6649858 1.6694275 1.7623928 1.7806650 1.8080991 1.8214282 1.9112042 1.9366529 1.9591994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 762.755 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.24000 5264 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856018 -3.3855815 -3.3795426 -3.3795261 -3.3761728 -3.3761676 -2.0034076 -2.0033689 -2.0031755 -2.0031635 -2.0028802 -2.0028706 -2.0024226 -2.0023614 -2.0021785 -2.0020557 -1.4513705 -0.4072303 -0.4066054 -0.3632124 -0.2131464 -0.1959806 0.1822384 0.2001777 0.3201275 0.3289698 0.3566565 0.3940708 0.3989052 0.4066991 0.4133271 0.4469762 0.4764758 0.4771122 0.4790652 0.4942290 0.5632815 0.5709848 0.8080566 0.8660647 0.9065415 0.9467804 1.0137529 1.0528918 1.0612390 1.1325703 1.1683058 1.1886141 1.1891401 1.1967545 1.2167904 1.2176158 1.2253396 1.2381501 1.3389448 1.3476875 1.4372372 1.4566459 1.5396966 1.5482475 1.5934778 1.6345295 1.6499994 1.6606188 1.7523322 1.7810028 1.7863606 1.8128341 1.9218214 1.9520646 1.9713755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.24000 5265 MATRIX SIZE 680 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856045 -3.3856042 -3.3795244 -3.3795216 -3.3761710 -3.3761700 -2.0034096 -2.0033861 -2.0031940 -2.0031679 -2.0028805 -2.0028724 -2.0024289 -2.0023630 -2.0021801 -2.0020591 -1.4513342 -0.4071797 -0.4067822 -0.3631291 -0.2131250 -0.1958027 0.1816826 0.2004008 0.3200353 0.3284668 0.3568006 0.3941794 0.3986205 0.4067302 0.4132874 0.4532849 0.4688502 0.4791039 0.4791232 0.4916843 0.5632471 0.5702327 0.8078134 0.8658748 0.9141951 0.9399051 1.0233385 1.0542927 1.0592902 1.1266748 1.1669609 1.1890984 1.1915715 1.1925451 1.2164722 1.2176414 1.2248287 1.2381127 1.3391633 1.3477383 1.4471524 1.4511001 1.5452006 1.5617066 1.5923173 1.6227451 1.6568503 1.6591165 1.7485060 1.7769958 1.7808167 1.8097199 1.9233756 1.9659293 1.9776596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 1.00000 0.24000 5266 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849963 -3.3799918 -3.3799918 -3.3767348 -3.3756563 -2.0032260 -2.0032260 -2.0031857 -2.0031594 -2.0031594 -2.0031254 -2.0022976 -2.0022283 -2.0021800 -2.0021275 -1.4607958 -0.4049980 -0.3577366 -0.3577366 -0.3083324 -0.1810073 0.2013414 0.2953350 0.3102273 0.3102273 0.3516486 0.3792674 0.3792674 0.4565009 0.4565699 0.4968650 0.5191353 0.5191353 0.5407276 0.6235351 0.6841876 0.7227282 0.7227282 0.7990713 0.8622619 0.8808552 0.9249354 0.9620314 0.9620314 0.9781139 1.1026039 1.1233197 1.1233197 1.1671932 1.1867205 1.1867205 1.1921118 1.2109379 1.2459574 1.2459574 1.2990315 1.4237801 1.4237801 1.4410971 1.5610572 1.5666389 1.5818570 1.5955498 1.5955498 1.6632314 1.8282263 1.9545365 1.9545365 1.9638201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 827.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.26000 0.24000 0.26000 5267 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852942 -3.3827868 -3.3822482 -3.3797630 -3.3764510 -3.3759134 -2.0033003 -2.0032845 -2.0031972 -2.0031647 -2.0030953 -2.0030168 -2.0023157 -2.0022977 -2.0021622 -2.0021197 -1.4560042 -0.4019587 -0.3830170 -0.3798658 -0.2428674 -0.1967502 0.2197544 0.2621361 0.2942784 0.3306182 0.3332380 0.3675437 0.3816170 0.4375134 0.4437128 0.4641472 0.4676932 0.4740158 0.5625370 0.5808906 0.6229245 0.6459318 0.8051240 0.8252127 0.8647242 0.9129148 0.9203530 0.9290909 1.0480185 1.0982991 1.1123950 1.1271580 1.1766133 1.1888773 1.2024855 1.2240474 1.2326185 1.2687734 1.2867005 1.3007233 1.3406327 1.3519038 1.3846606 1.4339517 1.4554953 1.6726608 1.6816348 1.7245226 1.7703775 1.8087581 1.8452850 1.8981130 1.9214020 1.9511149 1.9732711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.26000 0.26000 5268 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853325 -3.3831386 -3.3819055 -3.3797336 -3.3764156 -3.3759456 -2.0033102 -2.0032917 -2.0031974 -2.0031639 -2.0030805 -2.0030116 -2.0023218 -2.0023014 -2.0021618 -2.0021161 -1.4554131 -0.4039651 -0.3860436 -0.3772326 -0.2375949 -0.1977571 0.2144518 0.2508536 0.3011133 0.3351030 0.3366542 0.3648430 0.3844067 0.4325647 0.4385777 0.4589114 0.4652512 0.4741341 0.5612336 0.5747369 0.6202431 0.6348243 0.8056511 0.8391571 0.8564154 0.9072835 0.9117613 0.9332301 1.0642476 1.1092725 1.1333102 1.1387473 1.1882272 1.1959517 1.2043679 1.2258118 1.2372219 1.2713282 1.2919476 1.3147627 1.3471593 1.3565169 1.3713093 1.4310637 1.4486301 1.6639075 1.6899515 1.7258292 1.7648791 1.8197306 1.8389444 1.9275806 1.9396381 1.9660989 1.9745999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.28000 0.26000 5269 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853704 -3.3834845 -3.3815679 -3.3797051 -3.3763805 -3.3759773 -2.0033260 -2.0033108 -2.0031838 -2.0031676 -2.0030589 -2.0029958 -2.0023286 -2.0023044 -2.0021576 -2.0021054 -1.4548332 -0.4055662 -0.3889990 -0.3747436 -0.2327039 -0.1985616 0.2095649 0.2401674 0.3075803 0.3385959 0.3406409 0.3627476 0.3869053 0.4276426 0.4336174 0.4536332 0.4632545 0.4745064 0.5581719 0.5699730 0.6153075 0.6238581 0.8085214 0.8495025 0.8527104 0.8929234 0.9116949 0.9431168 1.0814600 1.1192216 1.1466744 1.1548339 1.1935107 1.2025254 1.2042279 1.2277318 1.2447769 1.2725562 1.2996159 1.3281560 1.3451515 1.3613658 1.3690511 1.4306399 1.4453629 1.6450606 1.7059086 1.7315023 1.7593435 1.8276076 1.8378152 1.9366607 1.9605158 1.9648970 1.9837159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.26000 5270 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854066 -3.3838220 -3.3812416 -3.3796771 -3.3763473 -3.3760080 -2.0033412 -2.0033287 -2.0031883 -2.0031689 -2.0030156 -2.0029719 -2.0023355 -2.0023057 -2.0021470 -2.0020892 -1.4542735 -0.4067715 -0.3918318 -0.3724630 -0.2282409 -0.1991666 0.2053829 0.2301885 0.3132789 0.3414472 0.3435977 0.3625795 0.3889781 0.4228879 0.4290878 0.4484437 0.4617909 0.4750289 0.5527366 0.5673105 0.6039477 0.6171287 0.8125497 0.8456612 0.8629791 0.8833497 0.9149776 0.9532878 1.0981768 1.1293894 1.1544611 1.1719493 1.1930752 1.1989668 1.2082692 1.2299556 1.2521382 1.2772188 1.3073189 1.3366010 1.3443193 1.3662022 1.3712522 1.4359755 1.4470954 1.6272859 1.7192832 1.7404137 1.7551304 1.8249714 1.8502025 1.9235143 1.9561361 1.9710221 1.9850130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.26000 5271 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3841417 -3.3809316 -3.3796503 -3.3763152 -3.3760374 -2.0033492 -2.0033312 -2.0031870 -2.0031687 -2.0029966 -2.0029640 -2.0023411 -2.0023061 -2.0021431 -2.0020832 -1.4537427 -0.4076082 -0.3945014 -0.3704286 -0.2242566 -0.1995723 0.2020738 0.2210039 0.3178832 0.3428905 0.3451266 0.3656184 0.3905476 0.4184078 0.4251797 0.4435263 0.4609518 0.4756322 0.5458562 0.5658825 0.5893297 0.6117399 0.8155789 0.8446789 0.8686952 0.8808367 0.9233171 0.9630930 1.1128059 1.1392572 1.1608731 1.1817538 1.1865589 1.2014890 1.2099924 1.2313991 1.2499475 1.2873385 1.3162838 1.3389661 1.3491397 1.3686844 1.3777656 1.4486883 1.4540962 1.6126334 1.7230625 1.7524113 1.7578587 1.8212740 1.8646841 1.8979469 1.9503512 1.9534046 1.9856061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.26000 5272 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854736 -3.3844405 -3.3806425 -3.3796253 -3.3762855 -3.3760646 -2.0033633 -2.0033385 -2.0031850 -2.0031686 -2.0029800 -2.0029517 -2.0023449 -2.0023065 -2.0021396 -2.0020794 -1.4532490 -0.4081174 -0.3969710 -0.3686616 -0.2208148 -0.1997628 0.1997078 0.2126860 0.3211227 0.3415693 0.3473219 0.3712571 0.3916094 0.4142842 0.4219754 0.4390448 0.4608055 0.4762587 0.5384217 0.5644780 0.5743948 0.6056168 0.8166968 0.8453617 0.8716495 0.8855791 0.9364756 0.9720235 1.1218579 1.1481239 1.1647998 1.1754541 1.1955618 1.2037127 1.2099604 1.2312123 1.2444684 1.2896551 1.3275093 1.3409217 1.3585250 1.3664735 1.3933210 1.4636498 1.4682658 1.6022442 1.7173364 1.7594891 1.7746203 1.8177698 1.8602504 1.8845589 1.9296643 1.9474005 1.9755523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.26000 5273 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847146 -3.3803797 -3.3796031 -3.3762589 -3.3760895 -2.0033911 -2.0033536 -2.0031837 -2.0031702 -2.0029758 -2.0029418 -2.0023881 -2.0023288 -2.0021525 -2.0020967 -1.4527996 -0.4083512 -0.3992085 -0.3671680 -0.2179943 -0.1997010 0.1982646 0.2052945 0.3228421 0.3394787 0.3494898 0.3782520 0.3922733 0.4105724 0.4194249 0.4351935 0.4614040 0.4768716 0.5308219 0.5564707 0.5661113 0.5987683 0.8165727 0.8472723 0.8727187 0.8973687 0.9526052 0.9794760 1.1199919 1.1555396 1.1673149 1.1770224 1.2021264 1.2031773 1.2087798 1.2279702 1.2404073 1.2829375 1.3345466 1.3434715 1.3638540 1.3789587 1.4129011 1.4741728 1.4919034 1.5965195 1.7076347 1.7655638 1.7945573 1.8130999 1.8292006 1.8912937 1.9069819 1.9412084 1.9645539 1.9957354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.26000 5274 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855292 -3.3849573 -3.3801463 -3.3795831 -3.3762353 -3.3761119 -2.0034149 -2.0033704 -2.0031891 -2.0031784 -2.0029695 -2.0029295 -2.0023941 -2.0023551 -2.0021637 -2.0021009 -1.4524014 -0.4083690 -0.4011860 -0.3659413 -0.2158663 -0.1993436 0.1976123 0.1989122 0.3231559 0.3374614 0.3513760 0.3857862 0.3927880 0.4073437 0.4173910 0.4322554 0.4627744 0.4774412 0.5232330 0.5415057 0.5650138 0.5917053 0.8157024 0.8517345 0.8722872 0.9141818 0.9698086 0.9850187 1.1097522 1.1626504 1.1722223 1.1805485 1.1973865 1.2067713 1.2084985 1.2231078 1.2383396 1.2706450 1.3350884 1.3514114 1.3650872 1.4030281 1.4350995 1.4836004 1.5190321 1.5950888 1.6967619 1.7692899 1.7890417 1.8099908 1.8197561 1.8847721 1.8895497 1.9340196 1.9538686 1.9961684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.26000 5275 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855517 -3.3851652 -3.3799455 -3.3795658 -3.3762142 -3.3761308 -2.0034177 -2.0033761 -2.0031813 -2.0031767 -2.0029601 -2.0029257 -2.0023968 -2.0023546 -2.0021632 -2.0020981 -1.4520603 -0.4082340 -0.4028812 -0.3649660 -0.2144416 -0.1986979 0.1934414 0.1977199 0.3225353 0.3355938 0.3529313 0.3919938 0.3944845 0.4046693 0.4157403 0.4306896 0.4649243 0.4779441 0.5157689 0.5262952 0.5645323 0.5850437 0.8143701 0.8593360 0.8713019 0.9331762 0.9819807 0.9931585 1.0982802 1.1683369 1.1761441 1.1818509 1.1896390 1.2070695 1.2104863 1.2198751 1.2372251 1.2559354 1.3355064 1.3541935 1.3759682 1.4258369 1.4591711 1.4925103 1.5483521 1.5965532 1.6860493 1.7517190 1.7758521 1.8000112 1.8395757 1.8639296 1.8789515 1.9294895 1.9463195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.42000 0.26000 5276 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855706 -3.3853359 -3.3797820 -3.3795521 -3.3761980 -3.3761467 -2.0034335 -2.0033969 -2.0031894 -2.0031817 -2.0029504 -2.0029252 -2.0023988 -2.0023908 -2.0021859 -2.0020965 -1.4517813 -0.4080080 -0.4042788 -0.3642224 -0.2136253 -0.1978665 0.1890858 0.1981896 0.3215894 0.3337520 0.3541470 0.3930766 0.3998198 0.4029432 0.4144685 0.4313577 0.4678007 0.4783474 0.5082381 0.5117074 0.5642113 0.5793005 0.8129223 0.8696085 0.8703430 0.9505011 0.9836283 1.0102240 1.0884698 1.1648341 1.1783171 1.1802136 1.1860164 1.2050397 1.2127427 1.2183898 1.2363699 1.2416026 1.3364407 1.3542125 1.3919017 1.4434285 1.4842371 1.5031760 1.5785680 1.5988872 1.6762614 1.7180405 1.7750685 1.7884636 1.8414821 1.8445675 1.8803527 1.9274877 1.9466528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.44000 0.26000 5277 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855844 -3.3854656 -3.3796567 -3.3795409 -3.3761845 -3.3761584 -2.0034312 -2.0033993 -2.0031781 -2.0031772 -2.0029150 -2.0029060 -2.0024240 -2.0023805 -2.0021868 -2.0020815 -1.4515684 -0.4077426 -0.4053725 -0.3636881 -0.2132394 -0.1970245 0.1857945 0.1988498 0.3207791 0.3319572 0.3550329 0.3935396 0.4002552 0.4048889 0.4137091 0.4353945 0.4713068 0.4786103 0.4964367 0.5023938 0.5639912 0.5748298 0.8116479 0.8692906 0.8821658 0.9560845 0.9912326 1.0281658 1.0800577 1.1520298 1.1755506 1.1824174 1.1871616 1.2027712 1.2149684 1.2178192 1.2301192 1.2365211 1.3375737 1.3540536 1.4089154 1.4527495 1.5098332 1.5176250 1.5997004 1.6088100 1.6678227 1.6852329 1.7677352 1.7828574 1.8199401 1.8287882 1.9006656 1.9287203 1.9543851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.26000 5278 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855936 -3.3855534 -3.3795709 -3.3795324 -3.3761752 -3.3761660 -2.0033984 -2.0033946 -2.0031766 -2.0031699 -2.0028972 -2.0028776 -2.0024138 -2.0023623 -2.0021791 -2.0020615 -1.4514247 -0.4074689 -0.4061721 -0.3633440 -0.2130983 -0.1963531 0.1835905 0.1994544 0.3202984 0.3304343 0.3556072 0.3938998 0.3992910 0.4062879 0.4134209 0.4427711 0.4751369 0.4783105 0.4836008 0.4962429 0.5638507 0.5718056 0.8107261 0.8686279 0.8955251 0.9483364 1.0078405 1.0440237 1.0712953 1.1382481 1.1711210 1.1862656 1.1887783 1.1983672 1.2162692 1.2175239 1.2250171 1.2363920 1.3385228 1.3540391 1.4249168 1.4539850 1.5320803 1.5358399 1.5999862 1.6336603 1.6539463 1.6635611 1.7573261 1.7832811 1.7959974 1.8166985 1.9148020 1.9401702 1.9664487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2059.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.26000 5279 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855983 -3.3855980 -3.3795287 -3.3795270 -3.3761709 -3.3761696 -2.0033962 -2.0033795 -2.0031803 -2.0031665 -2.0028803 -2.0028715 -2.0024129 -2.0023533 -2.0021735 -2.0020531 -1.4513523 -0.4071996 -0.4066961 -0.3631759 -0.2130633 -0.1959842 0.1824857 0.1998091 0.3201166 0.3295297 0.3558880 0.3941059 0.3987680 0.4065684 0.4133314 0.4510987 0.4712300 0.4785268 0.4796491 0.4918560 0.5637828 0.5702848 0.8102464 0.8682834 0.9069653 0.9383616 1.0224749 1.0532612 1.0637376 1.1285606 1.1688870 1.1889884 1.1895948 1.1937802 1.2165284 1.2175401 1.2236110 1.2363504 1.3390413 1.3540518 1.4381285 1.4493224 1.5429101 1.5548402 1.6002702 1.6273530 1.6548082 1.6591869 1.7514556 1.7789424 1.7846766 1.8094947 1.9177562 1.9596436 1.9777337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 778.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.952 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.26000 5280 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849917 -3.3849913 -3.3799974 -3.3799970 -3.3767337 -3.3756573 -2.0032299 -2.0032290 -2.0032285 -2.0031592 -2.0031587 -2.0031371 -2.0023033 -2.0022478 -2.0022281 -2.0021549 -1.4607762 -0.4053922 -0.3583087 -0.3577086 -0.3067240 -0.1818312 0.2024609 0.2948715 0.3098866 0.3100247 0.3518074 0.3789926 0.3793533 0.4563469 0.4570169 0.4967160 0.5187150 0.5188337 0.5415127 0.6240618 0.6791678 0.7218080 0.7218920 0.8011122 0.8635171 0.8821409 0.9276885 0.9614699 0.9643544 0.9790106 1.0981127 1.1213592 1.1218648 1.1658179 1.1825171 1.1866170 1.1932719 1.2138491 1.2477314 1.2482394 1.3013554 1.4203622 1.4244334 1.4419309 1.5607009 1.5720881 1.5837668 1.5968834 1.5984774 1.6662603 1.8218840 1.9374886 1.9464114 1.9774359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.24000 0.28000 5281 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852969 -3.3829615 -3.3820780 -3.3797648 -3.3764317 -3.3759311 -2.0033044 -2.0033001 -2.0031975 -2.0031647 -2.0030884 -2.0030143 -2.0023236 -2.0023081 -2.0021659 -2.0021176 -1.4557078 -0.4040653 -0.3834479 -0.3785974 -0.2399147 -0.1975156 0.2177606 0.2568035 0.2978184 0.3319374 0.3350906 0.3655753 0.3834502 0.4344656 0.4410791 0.4621530 0.4661953 0.4741326 0.5623409 0.5768006 0.6227797 0.6384071 0.8018848 0.8333642 0.8619123 0.9152690 0.9175911 0.9319830 1.0531890 1.0988785 1.1235882 1.1382992 1.1783062 1.1879428 1.2056696 1.2232884 1.2381073 1.2708501 1.2870534 1.3059996 1.3398376 1.3600663 1.3770483 1.4346434 1.4540977 1.6706298 1.6813676 1.7270952 1.7685360 1.8115903 1.8434830 1.9084586 1.9341730 1.9532517 1.9671365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1080.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.30000 0.26000 0.28000 5282 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853351 -3.3833113 -3.3817374 -3.3797357 -3.3763967 -3.3759633 -2.0033247 -2.0033113 -2.0031994 -2.0031675 -2.0030695 -2.0029986 -2.0023305 -2.0023115 -2.0021628 -2.0021074 -1.4551247 -0.4058685 -0.3864157 -0.3760300 -0.2348939 -0.1984106 0.2126541 0.2459322 0.3044725 0.3356165 0.3390510 0.3631813 0.3861154 0.4295405 0.4359921 0.4570122 0.4639879 0.4743397 0.5598282 0.5715767 0.6188948 0.6273540 0.8048365 0.8457787 0.8545137 0.9021397 0.9162106 0.9395531 1.0693963 1.1095025 1.1438296 1.1493488 1.1832239 1.1999286 1.2053201 1.2238588 1.2429290 1.2724806 1.2933475 1.3183498 1.3417120 1.3643207 1.3722615 1.4334996 1.4496357 1.6585270 1.6897773 1.7316128 1.7636154 1.8192215 1.8413348 1.9289518 1.9521070 1.9569326 1.9742601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.28000 5283 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853722 -3.3836536 -3.3814046 -3.3797070 -3.3763621 -3.3759943 -2.0033328 -2.0033174 -2.0031861 -2.0031654 -2.0030394 -2.0029921 -2.0023345 -2.0023041 -2.0021531 -2.0021001 -1.4545573 -0.4072653 -0.3893028 -0.3736345 -0.2302503 -0.1991284 0.2081097 0.2356874 0.3105699 0.3386702 0.3426707 0.3619842 0.3884008 0.4247500 0.4312164 0.4518595 0.4622797 0.4747661 0.5550397 0.5682166 0.6097812 0.6195669 0.8097058 0.8477420 0.8576612 0.8904585 0.9176614 0.9497520 1.0859738 1.1204141 1.1553153 1.1646305 1.1871383 1.1976685 1.2085954 1.2265638 1.2519816 1.2728848 1.3004264 1.3275921 1.3405151 1.3679413 1.3765695 1.4357714 1.4501840 1.6403751 1.7014864 1.7413613 1.7586233 1.8231199 1.8453802 1.9252490 1.9519481 1.9683139 1.9805431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 640.838 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.30000 0.28000 5284 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854074 -3.3839827 -3.3810857 -3.3796797 -3.3763295 -3.3760244 -2.0033446 -2.0033326 -2.0031878 -2.0031676 -2.0030085 -2.0029652 -2.0023380 -2.0023048 -2.0021445 -2.0020867 -1.4540144 -0.4082732 -0.3920568 -0.3714699 -0.2260281 -0.1996727 0.2043400 0.2261803 0.3157426 0.3409352 0.3447471 0.3634336 0.3901918 0.4202232 0.4269750 0.4468633 0.4611591 0.4753071 0.5484962 0.5662103 0.5961981 0.6144870 0.8148193 0.8445744 0.8642542 0.8855731 0.9224445 0.9602216 1.1015482 1.1313660 1.1621264 1.1778972 1.1866019 1.1925000 1.2111543 1.2285670 1.2560717 1.2802310 1.3068372 1.3307086 1.3441486 1.3730063 1.3814945 1.4444250 1.4557838 1.6238621 1.7098857 1.7542480 1.7552200 1.8218577 1.8561431 1.9040938 1.9476116 1.9637652 1.9780976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.32000 0.28000 5285 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854410 -3.3842927 -3.3807857 -3.3796538 -3.3762987 -3.3760527 -2.0033599 -2.0033406 -2.0031872 -2.0031677 -2.0029917 -2.0029604 -2.0023425 -2.0023065 -2.0021432 -2.0020833 -1.4535043 -0.4089244 -0.3946396 -0.3695663 -0.2222845 -0.2000344 0.2014538 0.2174961 0.3196802 0.3413701 0.3461087 0.3678610 0.3914407 0.4160426 0.4234134 0.4422106 0.4607066 0.4759042 0.5411928 0.5641903 0.5821603 0.6088889 0.8179094 0.8439943 0.8676891 0.8874856 0.9318644 0.9701890 1.1141830 1.1409240 1.1665259 1.1744168 1.1921147 1.1954071 1.2111467 1.2283148 1.2525092 1.2884296 1.3154346 1.3329574 1.3496949 1.3768713 1.3908626 1.4597046 1.4653377 1.6110889 1.7120898 1.7543759 1.7708121 1.8187708 1.8631271 1.8810951 1.9405388 1.9482444 1.9715043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.28000 5286 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854722 -3.3845791 -3.3805087 -3.3796299 -3.3762708 -3.3760790 -2.0033751 -2.0033536 -2.0031860 -2.0031745 -2.0029756 -2.0029480 -2.0023465 -2.0023068 -2.0021508 -2.0020794 -1.4530348 -0.4092624 -0.3970188 -0.3679372 -0.2190993 -0.2001764 0.1994683 0.2097047 0.3221451 0.3400402 0.3479523 0.3741216 0.3922070 0.4122630 0.4205680 0.4380896 0.4609778 0.4765080 0.5336239 0.5590098 0.5713056 0.6024138 0.8187553 0.8447909 0.8715293 0.8942436 0.9451401 0.9790475 1.1193813 1.1473016 1.1667795 1.1753381 1.1977228 1.2000783 1.2089868 1.2258148 1.2478797 1.2866285 1.3246489 1.3359588 1.3617324 1.3781832 1.4074547 1.4733702 1.4830142 1.6030835 1.7077012 1.7576969 1.7888559 1.8135012 1.8409373 1.8829984 1.9213028 1.9397093 1.9668917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 960.719 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.36000 0.28000 5287 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848382 -3.3802609 -3.3796075 -3.3762453 -3.3761028 -2.0034117 -2.0033548 -2.0031903 -2.0031779 -2.0029723 -2.0029411 -2.0023815 -2.0023388 -2.0021599 -2.0021004 -1.4526129 -0.4093391 -0.3991686 -0.3665812 -0.2165714 -0.2000365 0.1983064 0.2028782 0.3230955 0.3383426 0.3497962 0.3812371 0.3926725 0.4089275 0.4183406 0.4347345 0.4619983 0.4770832 0.5259972 0.5470390 0.5674767 0.5953976 0.8184045 0.8472994 0.8738793 0.9069085 0.9603273 0.9862600 1.1133928 1.1536516 1.1712372 1.1782619 1.1982577 1.2036213 1.2071128 1.2219286 1.2438230 1.2771165 1.3280907 1.3452536 1.3694301 1.3892726 1.4280463 1.4823232 1.5083751 1.5998646 1.6994782 1.7613811 1.7958372 1.8107518 1.8195522 1.8850248 1.8986374 1.9324494 1.9655314 1.9938668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.28000 5288 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855245 -3.3850637 -3.3800432 -3.3795895 -3.3762225 -3.3761234 -2.0034156 -2.0033687 -2.0031822 -2.0031769 -2.0029631 -2.0029374 -2.0023841 -2.0023509 -2.0021627 -2.0020996 -1.4522449 -0.4092093 -0.4010700 -0.3654864 -0.2147736 -0.1995639 0.1967326 0.1981673 0.3228554 0.3367407 0.3513986 0.3884098 0.3931587 0.4061419 0.4165709 0.4324922 0.4637855 0.4775863 0.5184143 0.5329042 0.5662259 0.5884350 0.8173717 0.8527026 0.8743033 0.9238430 0.9745734 0.9925465 1.1031165 1.1612440 1.1752110 1.1799144 1.1934246 1.2043304 1.2092457 1.2182503 1.2406714 1.2638529 1.3298188 1.3577005 1.3706178 1.4099337 1.4509849 1.4897167 1.5367513 1.6004472 1.6899835 1.7564220 1.7760753 1.8075708 1.8297459 1.8756530 1.8814960 1.9272194 1.9565970 1.9984696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.28000 5289 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855449 -3.3852535 -3.3798612 -3.3795740 -3.3762044 -3.3761409 -2.0034306 -2.0033886 -2.0031900 -2.0031806 -2.0029393 -2.0029221 -2.0024003 -2.0023815 -2.0021826 -2.0020932 -1.4519363 -0.4089273 -0.4027124 -0.3646340 -0.2136806 -0.1987992 0.1920570 0.1981086 0.3220265 0.3351564 0.3526990 0.3926023 0.3958729 0.4041288 0.4151519 0.4319577 0.4663036 0.4779810 0.5107558 0.5189162 0.5655752 0.5821123 0.8160008 0.8611441 0.8738798 0.9413374 0.9821189 1.0031111 1.0941356 1.1652072 1.1732438 1.1809133 1.1895445 1.2038512 1.2107097 1.2161088 1.2384901 1.2494830 1.3316675 1.3639967 1.3792720 1.4293223 1.4752873 1.4971169 1.5666175 1.6028332 1.6804831 1.7295759 1.7723615 1.7963689 1.8417392 1.8550939 1.8781198 1.9243918 1.9491032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.28000 5290 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855611 -3.3854038 -3.3797154 -3.3795611 -3.3761891 -3.3761545 -2.0034254 -2.0033923 -2.0031831 -2.0031769 -2.0029162 -2.0029088 -2.0024033 -2.0023727 -2.0021811 -2.0020820 -1.4516914 -0.4085386 -0.4040961 -0.3640017 -0.2131388 -0.1979008 0.1882782 0.1985129 0.3211594 0.3335220 0.3536896 0.3932509 0.3991986 0.4040287 0.4141348 0.4340697 0.4694826 0.4781936 0.5017122 0.5070714 0.5651671 0.5768960 0.8146435 0.8716116 0.8737137 0.9521413 0.9873375 1.0182966 1.0873199 1.1559648 1.1770596 1.1790298 1.1889056 1.2020933 1.2122386 1.2163487 1.2349520 1.2388147 1.3335028 1.3642370 1.3953305 1.4432627 1.4995000 1.5075447 1.5957709 1.6060897 1.6713048 1.6991299 1.7688498 1.7877026 1.8311757 1.8367931 1.8912283 1.9241276 1.9502290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 660.864 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.44000 0.28000 5291 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855729 -3.3855130 -3.3796103 -3.3795519 -3.3761776 -3.3761642 -2.0034083 -2.0033947 -2.0031775 -2.0031705 -2.0029081 -2.0028983 -2.0024171 -2.0023731 -2.0021807 -2.0020725 -1.4515140 -0.4080733 -0.4052354 -0.3635679 -0.2129366 -0.1970791 0.1855575 0.1990119 0.3205546 0.3319752 0.3543778 0.3936427 0.3991085 0.4056619 0.4136015 0.4394580 0.4730974 0.4778972 0.4901588 0.4994029 0.5649051 0.5730584 0.8135461 0.8724276 0.8848852 0.9489295 1.0010473 1.0332474 1.0808636 1.1432439 1.1744941 1.1820334 1.1892117 1.1989092 1.2137659 1.2170646 1.2264884 1.2374524 1.3349943 1.3638920 1.4119084 1.4489785 1.5196154 1.5240854 1.6054017 1.6263068 1.6598200 1.6732681 1.7613274 1.7857969 1.8086129 1.8222604 1.9070722 1.9304917 1.9587578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.28000 5292 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855799 -3.3855795 -3.3795463 -3.3795448 -3.3761709 -3.3761700 -2.0033968 -2.0033837 -2.0031784 -2.0031681 -2.0028967 -2.0028773 -2.0024145 -2.0023561 -2.0021792 -2.0020537 -1.4514065 -0.4075389 -0.4061580 -0.3633154 -0.2128913 -0.1965128 0.1839193 0.1994014 0.3202659 0.3308183 0.3547828 0.3939134 0.3985607 0.4064001 0.4134170 0.4471428 0.4737863 0.4772833 0.4821676 0.4938324 0.5647613 0.5707298 0.8128446 0.8720446 0.8974410 0.9389421 1.0171971 1.0446014 1.0734118 1.1328146 1.1712831 1.1860783 1.1891214 1.1948459 1.2149701 1.2173099 1.2221416 1.2371284 1.3359548 1.3636786 1.4267968 1.4473355 1.5334061 1.5421858 1.6080765 1.6380050 1.6496169 1.6618488 1.7561329 1.7867756 1.7877150 1.8109900 1.9124485 1.9474138 1.9714844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 716.215 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.28000 5293 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856020 -3.3855820 -3.3795442 -3.3795228 -3.3761713 -3.3761689 -2.0033959 -2.0033746 -2.0031654 -2.0031650 -2.0028804 -2.0028710 -2.0024128 -2.0023534 -2.0021724 -2.0020481 -1.4513705 -0.4069765 -0.4068469 -0.3632325 -0.2128887 -0.1963120 0.1833728 0.1995469 0.3201943 0.3303821 0.3549159 0.3940128 0.3983453 0.4065319 0.4133737 0.4523680 0.4687871 0.4790719 0.4808983 0.4912699 0.5647203 0.5699512 0.8126052 0.8719055 0.9043576 0.9325413 1.0253445 1.0486883 1.0691256 1.1286048 1.1704457 1.1879995 1.1887412 1.1927676 1.2153975 1.2173862 1.2209667 1.2371084 1.3362984 1.3636227 1.4363446 1.4422011 1.5390972 1.5502460 1.6124786 1.6245171 1.6584303 1.6586037 1.7556957 1.7760497 1.7899755 1.8059658 1.9133227 1.9579873 1.9800426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.017 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.28000 5294 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849770 -3.3849759 -3.3800137 -3.3800114 -3.3767303 -3.3756598 -2.0032466 -2.0032276 -2.0032142 -2.0031585 -2.0031566 -2.0031144 -2.0022756 -2.0022553 -2.0022078 -2.0021623 -1.4607186 -0.4055967 -0.3599302 -0.3576252 -0.3041440 -0.1828535 0.2042302 0.2942720 0.3093610 0.3098223 0.3522883 0.3777695 0.3792147 0.4561105 0.4577693 0.4962874 0.5170715 0.5173824 0.5436890 0.6244154 0.6736510 0.7202999 0.7203995 0.8055354 0.8631384 0.8856214 0.9301804 0.9589621 0.9697994 0.9816656 1.0923228 1.1195035 1.1211700 1.1632325 1.1756543 1.1874107 1.1951405 1.2172923 1.2502099 1.2520329 1.3043101 1.4117703 1.4216990 1.4468209 1.5604272 1.5813387 1.5888707 1.5999763 1.6059150 1.6710588 1.8140171 1.9186151 1.9369906 1.9920464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.28000 5295 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849988 -3.3849736 -3.3800139 -3.3799902 -3.3767325 -3.3756578 -2.0032384 -2.0032282 -2.0032092 -2.0031581 -2.0031557 -2.0031030 -2.0022837 -2.0022352 -2.0022023 -2.0021542 -1.4607565 -0.4058055 -0.3585877 -0.3579481 -0.3050788 -0.1826995 0.2036252 0.2943469 0.3094299 0.3099729 0.3519692 0.3784893 0.3796770 0.4561314 0.4575628 0.4965816 0.5178640 0.5190511 0.5422385 0.6246476 0.6741090 0.7198928 0.7221358 0.8028530 0.8648171 0.8834541 0.9307072 0.9621371 0.9644927 0.9807858 1.0942313 1.1170168 1.1225723 1.1647974 1.1820577 1.1850651 1.1938792 1.2166787 1.2500392 1.2501469 1.3037948 1.4151029 1.4299169 1.4407972 1.5605539 1.5759504 1.5876777 1.5973706 1.6028737 1.6695848 1.8158533 1.9258593 1.9390450 1.9841690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.24000 0.30000 5296 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852888 -3.3831343 -3.3819097 -3.3797772 -3.3764115 -3.3759500 -2.0033234 -2.0033068 -2.0032000 -2.0031664 -2.0030823 -2.0030079 -2.0023287 -2.0023121 -2.0021633 -2.0021139 -1.4554180 -0.4065619 -0.3833403 -0.3773242 -0.2370164 -0.1983597 0.2159538 0.2516998 0.3014503 0.3324756 0.3374077 0.3636176 0.3854190 0.4310677 0.4387518 0.4603447 0.4646804 0.4742548 0.5616055 0.5730590 0.6222986 0.6310284 0.7994340 0.8411728 0.8594037 0.9123113 0.9200285 0.9389374 1.0552614 1.0992088 1.1360078 1.1491428 1.1721221 1.1936531 1.2063381 1.2208337 1.2431406 1.2732579 1.2880015 1.3092367 1.3364899 1.3696229 1.3761506 1.4357802 1.4537721 1.6656417 1.6803424 1.7322250 1.7687687 1.8115540 1.8460529 1.9131781 1.9427407 1.9470626 1.9648474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.26000 0.30000 5297 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853262 -3.3834809 -3.3815721 -3.3797473 -3.3763762 -3.3759816 -2.0033259 -2.0033115 -2.0031879 -2.0031650 -2.0030445 -2.0029932 -2.0023308 -2.0022941 -2.0021533 -2.0021010 -1.4548474 -0.4081393 -0.3862548 -0.3748452 -0.2322426 -0.1991725 0.2111393 0.2413119 0.3077847 0.3356741 0.3413297 0.3618261 0.3879014 0.4262415 0.4338053 0.4553364 0.4627604 0.4745351 0.5573323 0.5691751 0.6155634 0.6219104 0.8045481 0.8492012 0.8551880 0.8987167 0.9228271 0.9467103 1.0710500 1.1111633 1.1541870 1.1593087 1.1766857 1.1995019 1.2075234 1.2216965 1.2492576 1.2729398 1.2948578 1.3185322 1.3363661 1.3714230 1.3815765 1.4367936 1.4529544 1.6537378 1.6852077 1.7392668 1.7653216 1.8167230 1.8473383 1.9204724 1.9470590 1.9544265 1.9744074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.28000 0.30000 5298 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853623 -3.3838172 -3.3812456 -3.3797192 -3.3763427 -3.3760122 -2.0033345 -2.0033182 -2.0031860 -2.0031631 -2.0030253 -2.0029708 -2.0023341 -2.0022891 -2.0021481 -2.0020908 -1.4542968 -0.4093070 -0.3890855 -0.3725665 -0.2278339 -0.1998380 0.2069865 0.2315725 0.3134035 0.3382607 0.3442307 0.3619302 0.3899096 0.4216702 0.4292647 0.4503667 0.4614015 0.4749878 0.5511100 0.5666552 0.6031269 0.6169402 0.8111383 0.8458843 0.8606644 0.8913718 0.9254068 0.9572475 1.0868449 1.1232055 1.1639732 1.1711429 1.1813991 1.1907005 1.2112621 1.2254754 1.2584825 1.2729468 1.3006839 1.3229303 1.3382861 1.3756022 1.3887913 1.4422611 1.4577074 1.6364190 1.6937504 1.7492787 1.7626942 1.8191861 1.8523227 1.9055080 1.9440249 1.9597576 1.9764056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.30000 5299 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3841376 -3.3809355 -3.3796926 -3.3763117 -3.3760415 -2.0033551 -2.0033441 -2.0031904 -2.0031704 -2.0029966 -2.0029629 -2.0023399 -2.0022929 -2.0021530 -2.0020851 -1.4537748 -0.4100870 -0.3917838 -0.3705377 -0.2238365 -0.2003558 0.2036418 0.2225950 0.3179600 0.3397545 0.3456574 0.3649597 0.3913573 0.4174632 0.4253133 0.4456298 0.4606904 0.4755277 0.5439337 0.5642090 0.5898243 0.6119004 0.8169983 0.8434209 0.8633943 0.8916978 0.9309267 0.9681310 1.1013155 1.1343258 1.1687790 1.1731777 1.1853459 1.1893361 1.2116138 1.2267851 1.2595726 1.2819007 1.3057600 1.3248253 1.3420919 1.3826869 1.3953677 1.4544241 1.4664409 1.6213305 1.6999938 1.7533928 1.7691106 1.8182971 1.8579235 1.8835016 1.9396240 1.9560241 1.9658685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.30000 5300 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854290 -3.3844364 -3.3806464 -3.3796684 -3.3762820 -3.3760687 -2.0033627 -2.0033587 -2.0031885 -2.0031700 -2.0029853 -2.0029518 -2.0023428 -2.0023087 -2.0021525 -2.0020801 -1.4532891 -0.4105141 -0.3943163 -0.3687806 -0.2203209 -0.2006990 0.2011574 0.2144649 0.3211619 0.3396170 0.3468934 0.3702960 0.3922498 0.4136731 0.4220674 0.4413273 0.4606816 0.4760998 0.5363956 0.5598944 0.5783624 0.6059422 0.8199410 0.8432725 0.8666476 0.8961869 0.9404616 0.9783142 1.1122478 1.1415309 1.1649431 1.1749874 1.1885438 1.1971629 1.2093948 1.2253311 1.2556601 1.2876366 1.3130438 1.3274045 1.3492536 1.3894087 1.4054289 1.4713310 1.4784448 1.6106328 1.7019921 1.7530445 1.7838642 1.8133246 1.8468238 1.8763861 1.9290013 1.9443646 1.9625749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.30000 5301 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854586 -3.3847100 -3.3803839 -3.3796454 -3.3762552 -3.3760938 -2.0033988 -2.0033559 -2.0031890 -2.0031717 -2.0029750 -2.0029468 -2.0023763 -2.0023266 -2.0021645 -2.0020960 -1.4528473 -0.4106314 -0.3966575 -0.3673005 -0.2173922 -0.2008020 0.1994960 0.2072580 0.3228297 0.3385273 0.3484355 0.3768167 0.3927189 0.4103157 0.4195168 0.4376620 0.4614136 0.4766571 0.5287434 0.5509464 0.5717786 0.5991962 0.8205230 0.8443950 0.8719880 0.9038720 0.9530370 0.9870025 1.1141053 1.1447226 1.1676074 1.1773633 1.1917629 1.2022525 1.2058674 1.2224405 1.2509993 1.2826156 1.3191892 1.3347818 1.3612863 1.3936561 1.4223130 1.4827254 1.4998237 1.6050560 1.6989545 1.7540727 1.7955860 1.8039352 1.8293723 1.8782028 1.9096151 1.9349789 1.9686241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.36000 0.30000 5302 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854851 -3.3849526 -3.3801503 -3.3796253 -3.3762311 -3.3761162 -2.0034129 -2.0033664 -2.0031889 -2.0031772 -2.0029677 -2.0029403 -2.0023829 -2.0023518 -2.0021635 -2.0021006 -1.4524558 -0.4104871 -0.3987899 -0.3660895 -0.2151728 -0.2005712 0.1984443 0.2011447 0.3230957 0.3373277 0.3499384 0.3837537 0.3930051 0.4074629 0.4175326 0.4349194 0.4628876 0.4771505 0.5210756 0.5386084 0.5690568 0.5921368 0.8199911 0.8476687 0.8758769 0.9163071 0.9666076 0.9937335 1.1068649 1.1516044 1.1736083 1.1770103 1.1936241 1.1992798 1.2082549 1.2190606 1.2464503 1.2713579 1.3227302 1.3473814 1.3716501 1.4018278 1.4431850 1.4897690 1.5269339 1.6041250 1.6924838 1.7528052 1.7765395 1.8124654 1.8241432 1.8766853 1.8887137 1.9286107 1.9713506 1.9936299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.30000 5303 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855075 -3.3851602 -3.3799502 -3.3796078 -3.3762107 -3.3761354 -2.0034267 -2.0033779 -2.0031864 -2.0031804 -2.0029424 -2.0029318 -2.0023870 -2.0023634 -2.0021820 -2.0020933 -1.4521205 -0.4101300 -0.4007040 -0.3651307 -0.2137267 -0.1999634 0.1953956 0.1986200 0.3224844 0.3361339 0.3512287 0.3901434 0.3935150 0.4052740 0.4159600 0.4335134 0.4650805 0.4775299 0.5133424 0.5256155 0.5677406 0.5853735 0.8188578 0.8539805 0.8774493 0.9318209 0.9780121 1.0000071 1.0989720 1.1593021 1.1710460 1.1786485 1.1925420 1.1988797 1.2101556 1.2159752 1.2427544 1.2577878 1.3258042 1.3622215 1.3758522 1.4162672 1.4660948 1.4952057 1.5563127 1.6060315 1.6844102 1.7356387 1.7673246 1.8041744 1.8356449 1.8650853 1.8786553 1.9246498 1.9586817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 772.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.30000 5304 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853305 -3.3797851 -3.3795934 -3.3761931 -3.3761507 -2.0034011 -2.0033810 -2.0031798 -2.0031736 -2.0029210 -2.0029152 -2.0023776 -2.0023725 -2.0021780 -2.0020773 -1.4518462 -0.4096053 -0.4023994 -0.3644016 -0.2129670 -0.1990774 0.1912508 0.1986230 0.3216162 0.3348249 0.3522571 0.3928349 0.3961957 0.4042577 0.4147371 0.4341189 0.4679212 0.4777095 0.5051105 0.5135505 0.5669749 0.5794628 0.8175172 0.8631100 0.8778458 0.9450551 0.9847860 1.0100020 1.0935696 1.1573936 1.1703991 1.1796188 1.1917368 1.1989835 1.2103008 1.2155838 1.2398589 1.2448791 1.3285963 1.3731672 1.3823126 1.4310694 1.4895701 1.5011865 1.5861650 1.6090359 1.6754923 1.7094273 1.7651868 1.7947048 1.8363966 1.8464236 1.8848585 1.9231561 1.9503108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.30000 5305 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855402 -3.3854605 -3.3796602 -3.3795822 -3.3761799 -3.3761627 -2.0034065 -2.0033849 -2.0031780 -2.0031754 -2.0029106 -2.0028993 -2.0024032 -2.0023737 -2.0021780 -2.0020731 -1.4516369 -0.4089486 -0.4038857 -0.3638801 -0.2126743 -0.1981376 0.1880605 0.1989202 0.3209007 0.3334384 0.3530178 0.3933272 0.3979282 0.4050505 0.4139277 0.4374662 0.4712266 0.4774414 0.4955910 0.5040861 0.5664918 0.5748047 0.8162923 0.8736121 0.8785894 0.9476089 0.9946252 1.0226097 1.0892037 1.1463915 1.1762763 1.1771006 1.1907051 1.1974755 1.2108469 1.2163597 1.2318399 1.2396373 1.3308093 1.3739704 1.3983380 1.4409618 1.5096191 1.5116156 1.6074467 1.6194300 1.6642927 1.6853517 1.7616204 1.7894585 1.8212838 1.8295908 1.8986763 1.9255753 1.9514484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.30000 5306 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855498 -3.3855489 -3.3795753 -3.3795748 -3.3761714 -3.3761706 -2.0034029 -2.0033959 -2.0031807 -2.0031757 -2.0029004 -2.0028885 -2.0024171 -2.0023679 -2.0021808 -2.0020642 -1.4514957 -0.4081814 -0.4051808 -0.3635451 -0.2126164 -0.1973759 0.1859185 0.1992476 0.3204879 0.3322131 0.3535173 0.3936300 0.3978711 0.4061408 0.4135493 0.4434944 0.4736168 0.4765447 0.4868608 0.4972919 0.5662075 0.5716199 0.8153964 0.8765799 0.8878437 0.9398718 1.0097505 1.0338985 1.0831370 1.1370240 1.1736247 1.1814458 1.1892885 1.1949983 1.2117664 1.2167092 1.2243001 1.2386350 1.3323479 1.3737169 1.4144052 1.4434442 1.5204454 1.5295096 1.6121443 1.6430726 1.6483293 1.6691886 1.7588316 1.7895911 1.7995779 1.8155041 1.9072505 1.9359377 1.9609544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1038.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.52000 0.46000 0.30000 5307 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855541 -3.3795715 -3.3795308 -3.3761740 -3.3761669 -2.0033965 -2.0033775 -2.0031753 -2.0031700 -2.0028969 -2.0028761 -2.0024174 -2.0023570 -2.0021788 -2.0020509 -1.4514246 -0.4073117 -0.4063064 -0.3633816 -0.2126280 -0.1969552 0.1848444 0.1994516 0.3203332 0.3314765 0.3537638 0.3937987 0.3976275 0.4065467 0.4134348 0.4500491 0.4693567 0.4785322 0.4832118 0.4929047 0.5660851 0.5700068 0.8149285 0.8766064 0.8983075 0.9303871 1.0221385 1.0407334 1.0764046 1.1318637 1.1723056 1.1844982 1.1878588 1.1929152 1.2124737 1.2170136 1.2209694 1.2383276 1.3331439 1.3735246 1.4278375 1.4393958 1.5291141 1.5397141 1.6186309 1.6308600 1.6585368 1.6623003 1.7610954 1.7801681 1.7938316 1.8047829 1.9094450 1.9470932 1.9751606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.647 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.30000 5308 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849535 -3.3849502 -3.3800396 -3.3800352 -3.3767246 -3.3756645 -2.0032469 -2.0032100 -2.0032069 -2.0031580 -2.0031534 -2.0030766 -2.0022645 -2.0022450 -2.0021926 -2.0021630 -1.4606240 -0.4056049 -0.3624125 -0.3574875 -0.3007960 -0.1840457 0.2066032 0.2933937 0.3088249 0.3096333 0.3530807 0.3756008 0.3788410 0.4558318 0.4587711 0.4955951 0.5146105 0.5149027 0.5468377 0.6242565 0.6682865 0.7183524 0.7186730 0.8114647 0.8608776 0.8912686 0.9334667 0.9551816 0.9770372 0.9851339 1.0862850 1.1172285 1.1207477 1.1610245 1.1683953 1.1884512 1.1960635 1.2211730 1.2533012 1.2565495 1.3076950 1.4026354 1.4164879 1.4512280 1.5603885 1.5936711 1.5967275 1.6041538 1.6169555 1.6776265 1.8047829 1.9009978 1.9265774 1.9975486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.083 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.30000 5309 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849471 -3.3800414 -3.3799933 -3.3767292 -3.3756608 -2.0032348 -2.0032273 -2.0032112 -2.0031573 -2.0031562 -2.0030946 -2.0022628 -2.0022511 -2.0021993 -2.0021489 -1.4606990 -0.4060237 -0.3600505 -0.3579751 -0.3024993 -0.1837536 0.2054246 0.2936511 0.3088762 0.3098742 0.3524386 0.3771177 0.3796835 0.4559192 0.4583309 0.4961625 0.5159451 0.5180360 0.5442381 0.6250918 0.6686017 0.7176258 0.7215904 0.8067994 0.8644680 0.8869696 0.9335268 0.9596418 0.9677725 0.9852620 1.0893360 1.1128213 1.1230510 1.1619836 1.1772255 1.1859054 1.1948838 1.2199345 1.2523310 1.2535908 1.3067655 1.4065482 1.4294689 1.4438860 1.5602521 1.5809756 1.5967598 1.5996314 1.6103136 1.6746657 1.8084990 1.9088990 1.9302583 1.9938130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.24000 0.32000 5310 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852689 -3.3833041 -3.3817433 -3.3797993 -3.3763899 -3.3759695 -2.0033190 -2.0033107 -2.0031961 -2.0031674 -2.0030503 -2.0029905 -2.0023256 -2.0022943 -2.0021636 -2.0021022 -1.4551392 -0.4092220 -0.3828977 -0.3760668 -0.2341979 -0.1992787 0.2143907 0.2468493 0.3050819 0.3326050 0.3397507 0.3618333 0.3874730 0.4275112 0.4367095 0.4587540 0.4631978 0.4743166 0.5597531 0.5702478 0.6209954 0.6244717 0.7978149 0.8473033 0.8580026 0.9079562 0.9269836 0.9468897 1.0544432 1.1015874 1.1463254 1.1589580 1.1667811 1.1984105 1.2054766 1.2175693 1.2470285 1.2750124 1.2899480 1.3100374 1.3323677 1.3760126 1.3857853 1.4379284 1.4553254 1.6597279 1.6778158 1.7357382 1.7736701 1.8100646 1.8514474 1.9089410 1.9368314 1.9448195 1.9652526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.26000 0.32000 5311 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853060 -3.3836471 -3.3814105 -3.3797707 -3.3763560 -3.3760006 -2.0033318 -2.0033266 -2.0031893 -2.0031664 -2.0030371 -2.0029876 -2.0023343 -2.0022911 -2.0021618 -2.0020988 -1.4545856 -0.4105421 -0.3857784 -0.3737008 -0.2296589 -0.2000435 0.2099389 0.2370069 0.3109728 0.3353831 0.3432367 0.3609914 0.3896905 0.4228645 0.4319574 0.4539069 0.4616312 0.4746426 0.5537940 0.5673647 0.6100233 0.6191211 0.8048163 0.8478719 0.8589624 0.8978573 0.9311829 0.9546614 1.0699243 1.1145603 1.1599890 1.1671237 1.1734563 1.1935840 1.2103487 1.2202635 1.2534949 1.2731343 1.2960228 1.3155429 1.3333804 1.3785137 1.3951245 1.4415392 1.4590742 1.6491673 1.6786807 1.7429853 1.7719370 1.8140744 1.8529854 1.9026934 1.9376930 1.9477276 1.9747058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.28000 0.32000 5312 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853420 -3.3839757 -3.3810917 -3.3797438 -3.3763236 -3.3760311 -2.0033467 -2.0033410 -2.0031894 -2.0031704 -2.0030136 -2.0029708 -2.0023402 -2.0023056 -2.0021612 -2.0020907 -1.4540560 -0.4114450 -0.3885801 -0.3715608 -0.2254659 -0.2006937 0.2062070 0.2278311 0.3160158 0.3373823 0.3453178 0.3626268 0.3913501 0.4185933 0.4276711 0.4491797 0.4606969 0.4751076 0.5467276 0.5646278 0.5973623 0.6145954 0.8127744 0.8440287 0.8611586 0.8960229 0.9341847 0.9657144 1.0851885 1.1271386 1.1673173 1.1709117 1.1786669 1.1878590 1.2110445 1.2247345 1.2627332 1.2727949 1.3003175 1.3178383 1.3359916 1.3843942 1.4036021 1.4508278 1.4675617 1.6329183 1.6853335 1.7499069 1.7724353 1.8161672 1.8537522 1.8846133 1.9369089 1.9482833 1.9701752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.32000 5313 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853752 -3.3842858 -3.3807914 -3.3797177 -3.3762928 -3.3760594 -2.0033588 -2.0033464 -2.0031868 -2.0031708 -2.0029895 -2.0029510 -2.0023434 -2.0023060 -2.0021528 -2.0020825 -1.4535586 -0.4119567 -0.3912597 -0.3696855 -0.2216727 -0.2012181 0.2032818 0.2194377 0.3198850 0.3381642 0.3463935 0.3668759 0.3924039 0.4147829 0.4240081 0.4447798 0.4604605 0.4756345 0.5392144 0.5606359 0.5858406 0.6092381 0.8190245 0.8423143 0.8618251 0.9001591 0.9395743 0.9770200 1.0990418 1.1371981 1.1627622 1.1747119 1.1792991 1.1947572 1.2094025 1.2251450 1.2623855 1.2825492 1.3039490 1.3194638 1.3399812 1.3938722 1.4108396 1.4665841 1.4785416 1.6194859 1.6909590 1.7514162 1.7801113 1.8126770 1.8466411 1.8736063 1.9299999 1.9494285 1.9594026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 797.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.32000 0.32000 5314 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854062 -3.3845727 -3.3805150 -3.3796942 -3.3762647 -3.3760857 -2.0033840 -2.0033637 -2.0031939 -2.0031762 -2.0029831 -2.0029517 -2.0023575 -2.0023115 -2.0021594 -2.0020860 -1.4531008 -0.4121129 -0.3937904 -0.3680881 -0.2183724 -0.2015646 0.2011594 0.2119151 0.3223046 0.3378327 0.3475216 0.3726816 0.3929290 0.4114437 0.4210434 0.4408995 0.4609505 0.4761585 0.5315345 0.5535963 0.5775899 0.6029548 0.8216562 0.8426431 0.8660568 0.9060998 0.9484682 0.9871121 1.1085218 1.1394983 1.1615223 1.1775758 1.1820773 1.2006876 1.2058399 1.2233898 1.2580926 1.2861642 1.3086618 1.3242454 1.3483740 1.4033947 1.4202517 1.4829395 1.4938862 1.6110070 1.6934278 1.7498373 1.7907874 1.7999653 1.8356647 1.8720026 1.9155805 1.9423690 1.9643021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.34000 0.32000 5315 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854342 -3.3848314 -3.3802668 -3.3796725 -3.3762393 -3.3761095 -2.0034089 -2.0033700 -2.0031942 -2.0031796 -2.0029727 -2.0029484 -2.0023825 -2.0023529 -2.0021665 -2.0021018 -1.4526895 -0.4119560 -0.3961532 -0.3667656 -0.2157063 -0.2016259 0.1997300 0.2053710 0.3232019 0.3371462 0.3487726 0.3791612 0.3931258 0.4085838 0.4187301 0.4377784 0.4621749 0.4766326 0.5238136 0.5432852 0.5731191 0.5960415 0.8219854 0.8442702 0.8730220 0.9139598 0.9599739 0.9948872 1.1082915 1.1419045 1.1676515 1.1761789 1.1859951 1.1997085 1.2069647 1.2208023 1.2530409 1.2783127 1.3141368 1.3351672 1.3604165 1.4089722 1.4363881 1.4915548 1.5186954 1.6078029 1.6920283 1.7475662 1.7751073 1.8061730 1.8287324 1.8719420 1.8973112 1.9342542 1.9779867 1.9986041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.32000 5316 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854581 -3.3850569 -3.3800489 -3.3796533 -3.3762168 -3.3761302 -2.0034223 -2.0033642 -2.0031875 -2.0031790 -2.0029468 -2.0029306 -2.0023866 -2.0023515 -2.0021621 -2.0020932 -1.4523308 -0.4115308 -0.3983369 -0.3657039 -0.2138248 -0.2012761 0.1983042 0.2004227 0.3229315 0.3364588 0.3499220 0.3856236 0.3932639 0.4063037 0.4169290 0.4357314 0.4640978 0.4769957 0.5160515 0.5316037 0.5708109 0.5890425 0.8213011 0.8483848 0.8785726 0.9250385 0.9720599 0.9999291 1.1026542 1.1497661 1.1702253 1.1732331 1.1900650 1.1969660 1.2097035 1.2178214 1.2481545 1.2660051 1.3189393 1.3495393 1.3723652 1.4143993 1.4565466 1.4965426 1.5473586 1.6085127 1.6872765 1.7370847 1.7608413 1.8084051 1.8295510 1.8716013 1.8801902 1.9286845 1.9744914 1.9981419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.32000 5317 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854789 -3.3852459 -3.3798661 -3.3796374 -3.3761975 -3.3761475 -2.0033993 -2.0033788 -2.0031827 -2.0031785 -2.0029300 -2.0029230 -2.0023803 -2.0023713 -2.0021807 -2.0020790 -1.4520300 -0.4108828 -0.4003384 -0.3648816 -0.2127599 -0.2005027 0.1945496 0.1992744 0.3221350 0.3356465 0.3508768 0.3909357 0.3937460 0.4048780 0.4155092 0.4352201 0.4666362 0.4771533 0.5081004 0.5201467 0.5694751 0.5825589 0.8201197 0.8555243 0.8815608 0.9372624 0.9818630 1.0046613 1.0985844 1.1554842 1.1636512 1.1761381 1.1931104 1.1951994 1.2106984 1.2155979 1.2442140 1.2528762 1.3229352 1.3658999 1.3798350 1.4226307 1.4778983 1.5003123 1.5772344 1.6109485 1.6799720 1.7155616 1.7581406 1.8010768 1.8338605 1.8572903 1.8812367 1.9255897 1.9578580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.32000 5318 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854950 -3.3853968 -3.3797208 -3.3796246 -3.3761825 -3.3761611 -2.0034005 -2.0033833 -2.0031828 -2.0031763 -2.0029190 -2.0029072 -2.0023879 -2.0023727 -2.0021768 -2.0020760 -1.4517915 -0.4100527 -0.4021611 -0.3642749 -0.2123294 -0.1994989 0.1909924 0.1992456 0.3213379 0.3346285 0.3516201 0.3928667 0.3955766 0.4048179 0.4144473 0.4368387 0.4696162 0.4769307 0.4997470 0.5100943 0.5686466 0.5771077 0.8188588 0.8651265 0.8830700 0.9440101 0.9897584 1.0131177 1.0960888 1.1476499 1.1690032 1.1764107 1.1928416 1.1946099 1.2097434 1.2156970 1.2390623 1.2429482 1.3260984 1.3810034 1.3851287 1.4318625 1.4975462 1.5054722 1.6042552 1.6157876 1.6695845 1.6950398 1.7574482 1.7942649 1.8285213 1.8396738 1.8913997 1.9250945 1.9490800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.42000 0.32000 5319 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855068 -3.3855062 -3.3796159 -3.3796153 -3.3761716 -3.3761711 -2.0034116 -2.0033863 -2.0031808 -2.0031752 -2.0029108 -2.0028998 -2.0024066 -2.0023744 -2.0021783 -2.0020725 -1.4516186 -0.4090735 -0.4038141 -0.3638607 -0.2122502 -0.1985525 0.1883964 0.1994164 0.3207934 0.3335509 0.3521516 0.3932770 0.3965097 0.4058024 0.4137981 0.4409310 0.4721823 0.4762414 0.4917375 0.5021570 0.5681364 0.5730372 0.8178093 0.8754144 0.8849141 0.9402231 1.0016927 1.0231289 1.0918123 1.1399052 1.1734295 1.1765581 1.1898912 1.1943450 1.2096919 1.2160593 1.2295183 1.2408258 1.3283797 1.3829716 1.4010854 1.4375130 1.5086477 1.5175925 1.6124318 1.6362422 1.6565717 1.6796600 1.7580290 1.7913756 1.8129025 1.8235514 1.9014539 1.9285445 1.9514960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 642.147 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.44000 0.32000 5320 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855724 -3.3855140 -3.3796096 -3.3795512 -3.3761767 -3.3761648 -2.0033908 -2.0033864 -2.0031760 -2.0031675 -2.0028999 -2.0028860 -2.0024041 -2.0023651 -2.0021775 -2.0020553 -1.4515138 -0.4079725 -0.4053039 -0.3636203 -0.2122912 -0.1978962 0.1868288 0.1995887 0.3205306 0.3327044 0.3524712 0.3934872 0.3965466 0.4065415 0.4135233 0.4466398 0.4701653 0.4775699 0.4866924 0.4964413 0.5678815 0.5705238 0.8171314 0.8804917 0.8918543 0.9306068 1.0150188 1.0307155 1.0847748 1.1359026 1.1734569 1.1799460 1.1872714 1.1932242 1.2099556 1.2164538 1.2234512 1.2401372 1.3297624 1.3831324 1.4164964 1.4368474 1.5160913 1.5281595 1.6156716 1.6415917 1.6573957 1.6708178 1.7623416 1.7911260 1.7946864 1.8103572 1.9062243 1.9344633 1.9643177 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 689.531 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.32000 5321 MATRIX SIZE 677 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855162 -3.3796072 -3.3795286 -3.3761781 -3.3761627 -2.0033817 -2.0033752 -2.0031703 -2.0031655 -2.0029125 -2.0028779 -2.0024012 -2.0023509 -2.0021792 -2.0020480 -1.4514788 -0.4069869 -0.4064167 -0.3635416 -0.2123190 -0.1976634 0.1863054 0.1996579 0.3204621 0.3323810 0.3525769 0.3935598 0.3964942 0.4067506 0.4134583 0.4501644 0.4671652 0.4789065 0.4854086 0.4940258 0.5678240 0.5696583 0.8168994 0.8811667 0.8978085 0.9244029 1.0214932 1.0333314 1.0806437 1.1347285 1.1741496 1.1801275 1.1871139 1.1923461 1.2100850 1.2165854 1.2215425 1.2399686 1.3302215 1.3831048 1.4266348 1.4317327 1.5197395 1.5314967 1.6178806 1.6364618 1.6598506 1.6718572 1.7709150 1.7767237 1.7980683 1.8020359 1.9072146 1.9372706 1.9765510 1.9964808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.32000 5322 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849200 -3.3849152 -3.3800750 -3.3800695 -3.3767163 -3.3756712 -2.0032438 -2.0031944 -2.0031836 -2.0031487 -2.0031454 -2.0030711 -2.0022765 -2.0022454 -2.0021865 -2.0021460 -1.4604937 -0.4054126 -0.3655581 -0.3572993 -0.2968857 -0.1853779 0.2095182 0.2920879 0.3084760 0.3094733 0.3541633 0.3725183 0.3782251 0.4554806 0.4600113 0.4946176 0.5116093 0.5116663 0.5506197 0.6230152 0.6638978 0.7158421 0.7173230 0.8180369 0.8571521 0.8987345 0.9378265 0.9507235 0.9850278 0.9884260 1.0807744 1.1146262 1.1202538 1.1599501 1.1614494 1.1887248 1.1962993 1.2259187 1.2565206 1.2611112 1.3110575 1.3940779 1.4092136 1.4545898 1.5604240 1.6066329 1.6078940 1.6081530 1.6308140 1.6861587 1.7945176 1.8855855 1.9154486 1.9865110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.32000 5323 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3849111 -3.3800780 -3.3800069 -3.3767232 -3.3756656 -2.0032510 -2.0032232 -2.0032060 -2.0031552 -2.0031494 -2.0030947 -2.0022763 -2.0022574 -2.0021991 -2.0021681 -1.4606043 -0.4060397 -0.3624586 -0.3578532 -0.2991769 -0.1849636 0.2078114 0.2926495 0.3084063 0.3097484 0.3532142 0.3748936 0.3793520 0.4556728 0.4593436 0.4954601 0.5133033 0.5158854 0.5472092 0.6250237 0.6633106 0.7152763 0.7204765 0.8121870 0.8622608 0.8927065 0.9369370 0.9553242 0.9728504 0.9909828 1.0840213 1.1091694 1.1231946 1.1597590 1.1708770 1.1870606 1.1953682 1.2235236 1.2550138 1.2575528 1.3099750 1.3975038 1.4246413 1.4478904 1.5601197 1.5885915 1.6024273 1.6091726 1.6209758 1.6815052 1.8000540 1.8918664 1.9202239 1.9904299 1.9972914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.32000 5324 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850059 -3.3849087 -3.3800802 -3.3799848 -3.3767258 -3.3756638 -2.0032485 -2.0032323 -2.0032133 -2.0031568 -2.0031565 -2.0031075 -2.0022838 -2.0022623 -2.0022037 -2.0021602 -1.4606414 -0.4062505 -0.3608448 -0.3585811 -0.2999756 -0.1848237 0.2072359 0.2928122 0.3082987 0.3099604 0.3528885 0.3754471 0.3799852 0.4557600 0.4590893 0.4957471 0.5138680 0.5176045 0.5457624 0.6257316 0.6630322 0.7148789 0.7219492 0.8099188 0.8645576 0.8904375 0.9367164 0.9608392 0.9641453 0.9922250 1.0858160 1.1057681 1.1249677 1.1596428 1.1787246 1.1829481 1.1942683 1.2228467 1.2554320 1.2555102 1.3096189 1.3976656 1.4372235 1.4405763 1.5603906 1.5809513 1.5993552 1.6097954 1.6185891 1.6799766 1.8021161 1.8938110 1.9228551 1.9914447 1.9965635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.24000 0.34000 5325 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852394 -3.3834728 -3.3815801 -3.3798336 -3.3763684 -3.3759904 -2.0033330 -2.0033279 -2.0031946 -2.0031725 -2.0030445 -2.0029928 -2.0023375 -2.0023073 -2.0021671 -2.0021019 -1.4548762 -0.4118733 -0.3822749 -0.3748481 -0.2314842 -0.2002672 0.2131145 0.2422657 0.3086204 0.3324810 0.3418619 0.3603935 0.3895321 0.4239659 0.4349075 0.4573668 0.4618137 0.4742497 0.5566245 0.5684481 0.6167877 0.6211326 0.7969557 0.8491781 0.8596647 0.9052926 0.9357263 0.9555162 1.0518327 1.1054453 1.1483219 1.1655670 1.1692779 1.1961473 1.2070129 1.2143156 1.2481372 1.2758602 1.2919824 1.3089572 1.3296191 1.3818996 1.3995856 1.4417977 1.4596933 1.6532499 1.6740346 1.7357441 1.7820147 1.8086173 1.8559654 1.8949293 1.9252965 1.9413643 1.9685171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 779.198 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.26000 0.34000 5326 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852754 -3.3838086 -3.3812536 -3.3798053 -3.3763352 -3.3760210 -2.0033448 -2.0033368 -2.0031901 -2.0031697 -2.0030255 -2.0029866 -2.0023405 -2.0023070 -2.0021622 -2.0020987 -1.4543436 -0.4129014 -0.3851466 -0.3726191 -0.2271594 -0.2010208 0.2090778 0.2330240 0.3139617 0.3347790 0.3446434 0.3608447 0.3914174 0.4195816 0.4303850 0.4527393 0.4606854 0.4746169 0.5496500 0.5655503 0.6047270 0.6170072 0.8055515 0.8457589 0.8611856 0.9001372 0.9406135 0.9635261 1.0673564 1.1189623 1.1559424 1.1722034 1.1763280 1.1883812 1.2103939 1.2205085 1.2546234 1.2735520 1.2961657 1.3124441 1.3315193 1.3858832 1.4106221 1.4489516 1.4678569 1.6445925 1.6716952 1.7429692 1.7797668 1.8130124 1.8522928 1.8829987 1.9291014 1.9401427 1.9729182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.34000 5327 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853096 -3.3841288 -3.3809432 -3.3797785 -3.3763033 -3.3760503 -2.0033553 -2.0033441 -2.0031893 -2.0031703 -2.0029950 -2.0029613 -2.0023411 -2.0023045 -2.0021539 -2.0020847 -1.4538387 -0.4135038 -0.3879505 -0.3706379 -0.2231566 -0.2016936 0.2057805 0.2244646 0.3183552 0.3361205 0.3460670 0.3639074 0.3926651 0.4156838 0.4263681 0.4483226 0.4602501 0.4750821 0.5421534 0.5617107 0.5933520 0.6122210 0.8145339 0.8422814 0.8600899 0.9032960 0.9432379 0.9751643 1.0826356 1.1312795 1.1589419 1.1689348 1.1782946 1.1925174 1.2091976 1.2243741 1.2645446 1.2732166 1.2994660 1.3136712 1.3336715 1.3935061 1.4201150 1.4622945 1.4791088 1.6296627 1.6775955 1.7482105 1.7799450 1.8117586 1.8434845 1.8726587 1.9296391 1.9406541 1.9662841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.30000 0.34000 5328 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844272 -3.3806543 -3.3797534 -3.3762736 -3.3760777 -2.0033709 -2.0033530 -2.0031895 -2.0031701 -2.0029847 -2.0029504 -2.0023456 -2.0023065 -2.0021534 -2.0020802 -1.4533693 -0.4137091 -0.3906507 -0.3689316 -0.2195436 -0.2022575 0.2032503 0.2167051 0.3214858 0.3363996 0.3470164 0.3688976 0.3932938 0.4123257 0.4229814 0.4443145 0.4605514 0.4755713 0.5344521 0.5557545 0.5842283 0.6065271 0.8208457 0.8413472 0.8603423 0.9099182 0.9477546 0.9865055 1.0961822 1.1378936 1.1545721 1.1714607 1.1789967 1.1990751 1.2063641 1.2240625 1.2639820 1.2832120 1.3010628 1.3151420 1.3383252 1.4049553 1.4270716 1.4806572 1.4918321 1.6180745 1.6835041 1.7481039 1.7849902 1.7975243 1.8379098 1.8677367 1.9187132 1.9478507 1.9608704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.34000 5329 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853712 -3.3847004 -3.3803915 -3.3797309 -3.3762469 -3.3761029 -2.0033935 -2.0033676 -2.0031932 -2.0031799 -2.0029794 -2.0029522 -2.0023631 -2.0023224 -2.0021600 -2.0020921 -1.4529423 -0.4135540 -0.3932254 -0.3675040 -0.2164469 -0.2026228 0.2014258 0.2098485 0.3231097 0.3361623 0.3480188 0.3748251 0.3934622 0.4094848 0.4202625 0.4409167 0.4615793 0.4760165 0.5266928 0.5471407 0.5782661 0.5999985 0.8230823 0.8421925 0.8659338 0.9168085 0.9555975 0.9955688 1.1045069 1.1357751 1.1588417 1.1760123 1.1771595 1.2007330 1.2059064 1.2223786 1.2594393 1.2845175 1.3039586 1.3229891 1.3474719 1.4167473 1.4345553 1.4937674 1.5120235 1.6119002 1.6872339 1.7444060 1.7723139 1.7969392 1.8335441 1.8671103 1.9038535 1.9429459 1.9731273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.34000 5330 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3849430 -3.3801581 -3.3797102 -3.3762231 -3.3761252 -2.0034184 -2.0033729 -2.0031938 -2.0031789 -2.0029525 -2.0029417 -2.0023848 -2.0023526 -2.0021650 -2.0020945 -1.4525640 -0.4130804 -0.3956604 -0.3663445 -0.2140624 -0.2026235 0.2000688 0.2040988 0.3233240 0.3359610 0.3489667 0.3809970 0.3934262 0.4071794 0.4181390 0.4383863 0.4632953 0.4763591 0.5189289 0.5368621 0.5747861 0.5930202 0.8231853 0.8444551 0.8744111 0.9241965 0.9661012 1.0009208 1.1044077 1.1397014 1.1646148 1.1695550 1.1828594 1.1989303 1.2087367 1.2200079 1.2541948 1.2741314 1.3107078 1.3360531 1.3596166 1.4231001 1.4483748 1.4994641 1.5394827 1.6105937 1.6876612 1.7361281 1.7540462 1.8045342 1.8281308 1.8708827 1.8871365 1.9362020 1.9908741 1.9927587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.36000 0.34000 5331 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854192 -3.3851503 -3.3799575 -3.3796925 -3.3762019 -3.3761441 -2.0034023 -2.0033694 -2.0031821 -2.0031722 -2.0029301 -2.0029257 -2.0023820 -2.0023581 -2.0021800 -2.0020791 -1.4522400 -0.4123327 -0.3979485 -0.3654331 -0.2125728 -0.2020997 0.1978016 0.2007406 0.3226981 0.3357508 0.3497457 0.3867199 0.3934397 0.4055595 0.4164780 0.4370550 0.4655937 0.4765104 0.5111424 0.5263135 0.5727023 0.5861674 0.8223803 0.8494281 0.8816073 0.9327952 0.9772043 1.0027748 1.1022979 1.1480025 1.1604038 1.1691638 1.1880910 1.1973934 1.2111009 1.2172989 1.2493345 1.2613748 1.3164382 1.3517604 1.3725127 1.4258942 1.4665183 1.5023140 1.5691115 1.6118714 1.6839815 1.7182324 1.7491522 1.8042580 1.8276562 1.8686544 1.8784436 1.9313117 1.9717841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.34000 5332 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854376 -3.3853210 -3.3797924 -3.3796781 -3.3761849 -3.3761592 -2.0033895 -2.0033734 -2.0031796 -2.0031737 -2.0029199 -2.0029162 -2.0023776 -2.0023694 -2.0021766 -2.0020783 -1.4519751 -0.4113548 -0.4000881 -0.3647456 -0.2119263 -0.2011218 0.1942018 0.2000686 0.3218629 0.3353044 0.3503494 0.3909253 0.3937505 0.4049596 0.4151811 0.4373487 0.4682836 0.4763450 0.5033662 0.5164994 0.5713744 0.5800343 0.8212053 0.8572559 0.8862289 0.9399761 0.9862479 1.0056327 1.1014740 1.1471559 1.1605415 1.1714603 1.1912946 1.1958903 1.2107231 1.2157299 1.2451404 1.2489822 1.3208128 1.3689689 1.3826166 1.4288108 1.4845023 1.5045591 1.5977688 1.6141815 1.6755821 1.7011900 1.7498261 1.7986412 1.8280645 1.8515879 1.8864616 1.9280224 1.9548630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.34000 5333 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854519 -3.3854513 -3.3796671 -3.3796665 -3.3761718 -3.3761714 -2.0033986 -2.0033786 -2.0031769 -2.0031747 -2.0029155 -2.0029076 -2.0023771 -2.0023707 -2.0021741 -2.0020749 -1.4517731 -0.4101877 -0.4020807 -0.3642568 -0.2118083 -0.2000150 0.1912411 0.1999745 0.3211906 0.3346176 0.3508000 0.3925984 0.3945983 0.4055221 0.4142446 0.4396629 0.4706913 0.4758919 0.4960778 0.5080794 0.5705133 0.5751098 0.8200652 0.8670676 0.8891839 0.9399194 0.9947173 1.0130179 1.0989149 1.1412684 1.1666338 1.1735527 1.1905486 1.1946894 1.2092349 1.2157648 1.2368031 1.2434649 1.3239731 1.3865676 1.3886826 1.4322486 1.4976417 1.5093857 1.6100044 1.6295469 1.6643107 1.6890736 1.7533593 1.7940350 1.8208194 1.8352429 1.8954862 1.9258447 1.9482699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.34000 5334 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855395 -3.3854614 -3.3796590 -3.3795820 -3.3761790 -3.3761630 -2.0033889 -2.0033802 -2.0031754 -2.0031672 -2.0029097 -2.0028979 -2.0023946 -2.0023618 -2.0021749 -2.0020606 -1.4516367 -0.4088708 -0.4039242 -0.3639446 -0.2118944 -0.1991100 0.1892322 0.2000231 0.3207970 0.3339015 0.3511073 0.3930048 0.3950898 0.4064506 0.4136991 0.4438163 0.4701206 0.4767393 0.4907223 0.5014399 0.5699749 0.5717171 0.8192086 0.8767458 0.8924375 0.9319617 1.0059690 1.0205752 1.0925062 1.1392603 1.1699007 1.1768746 1.1872112 1.1938977 1.2086982 1.2158514 1.2282249 1.2420569 1.3260628 1.3909724 1.4037356 1.4333182 1.5036981 1.5173204 1.6100169 1.6473187 1.6578514 1.6818238 1.7602257 1.7920805 1.8058799 1.8208637 1.9024115 1.9245289 1.9547473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.810 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.44000 0.34000 5335 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854664 -3.3796553 -3.3795383 -3.3761826 -3.3761586 -2.0033814 -2.0033808 -2.0031730 -2.0031624 -2.0029149 -2.0028895 -2.0023991 -2.0023542 -2.0021799 -2.0020506 -1.4515681 -0.4074930 -0.4055579 -0.3637927 -0.2119825 -0.1986117 0.1882223 0.2000775 0.3206383 0.3334412 0.3512636 0.3931403 0.3951785 0.4069597 0.4134855 0.4480327 0.4668792 0.4784939 0.4884814 0.4972663 0.5696156 0.5700954 0.8187567 0.8821094 0.8981156 0.9222121 1.0158527 1.0239799 1.0863512 1.1389252 1.1732155 1.1774166 1.1857656 1.1924989 1.2084013 1.2159192 1.2237368 1.2414741 1.3270799 1.3918129 1.4180676 1.4290896 1.5073001 1.5215794 1.6096737 1.6469915 1.6610907 1.6827231 1.7712165 1.7869310 1.7934621 1.8112260 1.9055787 1.9243313 1.9693487 1.9920550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.34000 5336 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848786 -3.3848706 -3.3801212 -3.3801127 -3.3767068 -3.3756801 -2.0032457 -2.0031940 -2.0031852 -2.0031510 -2.0031509 -2.0030720 -2.0022724 -2.0022375 -2.0021884 -2.0021485 -1.4603297 -0.4050204 -0.3691969 -0.3570615 -0.2925859 -0.1868203 0.2129015 0.2902347 0.3084628 0.3093637 0.3555328 0.3685759 0.3773615 0.4550086 0.4614616 0.4933661 0.5077461 0.5084266 0.5548328 0.6201559 0.6611665 0.7129748 0.7165245 0.8243110 0.8529740 0.9070670 0.9430019 0.9459691 0.9906849 0.9933271 1.0767163 1.1121300 1.1198225 1.1558123 1.1603406 1.1879779 1.1951109 1.2304674 1.2596956 1.2653711 1.3143162 1.3861220 1.4008092 1.4571269 1.5605729 1.6121042 1.6178844 1.6229707 1.6465492 1.6947213 1.7841110 1.8731433 1.9044343 1.9742678 1.9954364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.34000 5337 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849613 -3.3848651 -3.3801244 -3.3800296 -3.3767154 -3.3756725 -2.0032433 -2.0032185 -2.0031983 -2.0031519 -2.0031450 -2.0030904 -2.0022682 -2.0022553 -2.0021971 -2.0021663 -1.4604740 -0.4058498 -0.3655439 -0.3576653 -0.2953071 -0.1862980 0.2107250 0.2912161 0.3081532 0.3096456 0.3542861 0.3717956 0.3787271 0.4553520 0.4605992 0.4944927 0.5101511 0.5128885 0.5508490 0.6237923 0.6591180 0.7129274 0.7191575 0.8182059 0.8586458 0.9003307 0.9410040 0.9504428 0.9781784 0.9969320 1.0792295 1.1064964 1.1232777 1.1581026 1.1652444 1.1873653 1.1956109 1.2277417 1.2580442 1.2618508 1.3133006 1.3889340 1.4178144 1.4511006 1.5600926 1.5984456 1.6068661 1.6223702 1.6342779 1.6900538 1.7908745 1.8765923 1.9098503 1.9790520 1.9905798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 663.939 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.34000 5338 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850058 -3.3848610 -3.3801280 -3.3799864 -3.3767198 -3.3756687 -2.0032539 -2.0032293 -2.0032083 -2.0031540 -2.0031462 -2.0030964 -2.0022681 -2.0022555 -2.0021994 -2.0021678 -1.4605468 -0.4062701 -0.3628418 -0.3587601 -0.2967438 -0.1860326 0.2096153 0.2916390 0.3078847 0.3099916 0.3536375 0.3730066 0.3798697 0.4555827 0.4600756 0.4950602 0.5112021 0.5159447 0.5481757 0.6259434 0.6576304 0.7122482 0.7215884 0.8142823 0.8631387 0.8961411 0.9401556 0.9567355 0.9662331 0.9998790 1.0818205 1.1003487 1.1265659 1.1577667 1.1746937 1.1841315 1.1935259 1.2260682 1.2577508 1.2594348 1.3126761 1.3887194 1.4343145 1.4446758 1.5604662 1.5845717 1.6012627 1.6231337 1.6298552 1.6871847 1.7951791 1.8778509 1.9141413 1.9830090 1.9866379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.24000 0.36000 5339 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851979 -3.3836365 -3.3814206 -3.3798775 -3.3763461 -3.3760117 -2.0033418 -2.0033344 -2.0031940 -2.0031705 -2.0030323 -2.0029823 -2.0023405 -2.0023066 -2.0021631 -2.0020992 -1.4546329 -0.4143938 -0.3815770 -0.3736917 -0.2288972 -0.2013156 0.2121677 0.2379604 0.3119775 0.3321721 0.3435582 0.3594991 0.3915444 0.4205732 0.4333325 0.4561903 0.4606276 0.4740204 0.5527479 0.5670787 0.6117416 0.6193300 0.7967458 0.8479035 0.8626965 0.9048660 0.9456817 0.9648280 1.0487757 1.1098035 1.1433641 1.1704312 1.1761987 1.1904204 1.2095294 1.2129080 1.2466957 1.2758767 1.2920898 1.3086904 1.3286315 1.3876860 1.4148589 1.4490858 1.4670736 1.6470098 1.6689958 1.7345119 1.7879111 1.8100845 1.8529355 1.8772585 1.9166887 1.9378415 1.9714445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.26000 0.36000 5340 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852333 -3.3839648 -3.3811015 -3.3798499 -3.3763134 -3.3760417 -2.0033486 -2.0033410 -2.0031910 -2.0031689 -2.0030181 -2.0029776 -2.0023430 -2.0023063 -2.0021600 -2.0020951 -1.4541252 -0.4150988 -0.3844656 -0.3716230 -0.2247606 -0.2020970 0.2085760 0.2293643 0.3166857 0.3339002 0.3455628 0.3613869 0.3930166 0.4165214 0.4290552 0.4518354 0.4600163 0.4744123 0.5452830 0.5633262 0.6007324 0.6149033 0.8066254 0.8436798 0.8613874 0.9050870 0.9503493 0.9733575 1.0647493 1.1230236 1.1493751 1.1679957 1.1792106 1.1907037 1.2085706 1.2217735 1.2535001 1.2739568 1.2948785 1.3111365 1.3298328 1.3926145 1.4277278 1.4598954 1.4786797 1.6398940 1.6650989 1.7415643 1.7834327 1.8107582 1.8403174 1.8705396 1.9245545 1.9340736 1.9717175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1062.040 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.28000 0.36000 5341 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852662 -3.3842747 -3.3808012 -3.3798237 -3.3762825 -3.3760701 -2.0033667 -2.0033497 -2.0031899 -2.0031688 -2.0029897 -2.0029537 -2.0023433 -2.0023049 -2.0021534 -2.0020821 -1.4536485 -0.4153695 -0.3873028 -0.3698185 -0.2209173 -0.2028312 0.2057052 0.2214658 0.3203818 0.3346164 0.3466413 0.3654810 0.3938000 0.4130593 0.4253056 0.4477745 0.4601553 0.4748571 0.5375674 0.5579925 0.5912085 0.6098018 0.8162967 0.8407210 0.8585072 0.9118677 0.9519727 0.9852165 1.0803716 1.1340411 1.1490644 1.1630651 1.1793216 1.1973149 1.2067428 1.2240067 1.2643491 1.2742939 1.2982985 1.3102639 1.3315417 1.4018789 1.4373541 1.4769863 1.4915778 1.6263723 1.6714653 1.7451220 1.7818748 1.7952665 1.8371276 1.8647175 1.9206734 1.9416972 1.9669707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.36000 5342 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852971 -3.3845611 -3.3805248 -3.3797997 -3.3762543 -3.3760965 -2.0033898 -2.0033565 -2.0031908 -2.0031725 -2.0029831 -2.0029521 -2.0023582 -2.0023081 -2.0021601 -2.0020852 -1.4532100 -0.4152372 -0.3900592 -0.3682935 -0.2174568 -0.2034664 0.2035259 0.2143882 0.3227482 0.3346511 0.3475515 0.3707962 0.3939962 0.4101940 0.4221731 0.4441968 0.4610392 0.4752772 0.5297853 0.5505849 0.5841720 0.6038305 0.8224262 0.8405682 0.8592031 0.9203725 0.9551735 0.9955699 1.0939138 1.1347980 1.1480990 1.1684016 1.1758665 1.2014378 1.2053007 1.2232549 1.2642257 1.2845689 1.2972895 1.3120967 1.3370106 1.4147068 1.4431334 1.4948598 1.5073267 1.6168265 1.6785866 1.7428719 1.7693076 1.7881674 1.8354611 1.8632157 1.9089523 1.9500616 1.9682012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.36000 5343 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853247 -3.3848198 -3.3802762 -3.3797774 -3.3762290 -3.3761203 -2.0034145 -2.0033652 -2.0031940 -2.0031767 -2.0029635 -2.0029434 -2.0023691 -2.0023261 -2.0021641 -2.0020888 -1.4528162 -0.4147398 -0.3927168 -0.3670423 -0.2145553 -0.2038591 0.2019054 0.2082698 0.3236018 0.3347105 0.3483838 0.3765654 0.3938476 0.4078935 0.4196641 0.4413138 0.4626033 0.4756060 0.5220325 0.5415555 0.5795619 0.5971461 0.8242695 0.8419635 0.8661350 0.9279827 0.9617982 1.0019498 1.1020934 1.1321520 1.1541317 1.1685885 1.1756106 1.2009596 1.2078606 1.2216348 1.2597780 1.2824515 1.3007706 1.3225532 1.3465127 1.4281315 1.4478169 1.5028991 1.5325996 1.6127231 1.6842319 1.7355478 1.7475309 1.7954357 1.8287802 1.8683266 1.8949691 1.9458721 1.9836952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.36000 5344 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853488 -3.3850448 -3.3800583 -3.3797582 -3.3762066 -3.3761409 -2.0033986 -2.0033718 -2.0031867 -2.0031750 -2.0029402 -2.0029306 -2.0023699 -2.0023463 -2.0021793 -2.0020787 -1.4524728 -0.4139205 -0.3952639 -0.3660473 -0.2125016 -0.2037481 0.2003430 0.2035527 0.3232762 0.3350057 0.3490048 0.3821971 0.3936299 0.4061959 0.4176927 0.4393764 0.4647290 0.4757598 0.5143738 0.5319728 0.5766116 0.5902024 0.8241871 0.8449604 0.8758489 0.9343333 0.9715416 1.0031359 1.1042177 1.1381331 1.1575422 1.1608841 1.1823435 1.2000110 1.2105414 1.2193636 1.2547350 1.2702318 1.3087421 1.3372020 1.3590247 1.4354255 1.4575467 1.5056555 1.5616656 1.6122040 1.6861933 1.7189242 1.7392347 1.8012264 1.8228721 1.8757921 1.8796511 1.9398674 1.9856541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.36000 5345 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853687 -3.3852342 -3.3798746 -3.3797423 -3.3761874 -3.3761578 -2.0033861 -2.0033747 -2.0031817 -2.0031708 -2.0029295 -2.0029228 -2.0023653 -2.0023557 -2.0021778 -2.0020773 -1.4521849 -0.4128247 -0.3976941 -0.3652843 -0.2115012 -0.2029508 0.1974571 0.2015184 0.3224671 0.3352255 0.3494008 0.3870063 0.3935346 0.4052906 0.4161421 0.4386850 0.4671881 0.4756625 0.5069362 0.5227361 0.5746539 0.5835988 0.8233107 0.8507388 0.8844979 0.9394612 0.9820605 1.0014193 1.1053092 1.1439093 1.1528248 1.1637982 1.1874546 1.1985348 1.2116596 1.2170045 1.2498442 1.2574565 1.3147705 1.3538976 1.3724834 1.4358025 1.4723854 1.5061988 1.5905875 1.6126429 1.6814725 1.7039415 1.7398022 1.8006834 1.8224711 1.8633059 1.8837990 1.9339936 1.9668716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 915.424 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.38000 0.36000 5346 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853850 -3.3853850 -3.3797299 -3.3797294 -3.3761724 -3.3761715 -2.0033876 -2.0033687 -2.0031783 -2.0031731 -2.0029183 -2.0029167 -2.0023759 -2.0023658 -2.0021765 -2.0020763 -1.4519567 -0.4114978 -0.4000030 -0.3647265 -0.2113084 -0.2017306 0.1943124 0.2009865 0.3216847 0.3351529 0.3496445 0.3902139 0.3936377 0.4054083 0.4149358 0.4395644 0.4693856 0.4754183 0.5001149 0.5144190 0.5732637 0.5779708 0.8221906 0.8590719 0.8908041 0.9406381 0.9899277 1.0038309 1.1042625 1.1412553 1.1578936 1.1678072 1.1897219 1.1964782 1.2104280 1.2155935 1.2448430 1.2467910 1.3190907 1.3717527 1.3843883 1.4342654 1.4856877 1.5066002 1.6059711 1.6231759 1.6717890 1.6954475 1.7455314 1.7968556 1.8217332 1.8476828 1.8911224 1.9272179 1.9533664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.36000 5347 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854946 -3.3853967 -3.3797202 -3.3796248 -3.3761813 -3.3761615 -2.0034072 -2.0033709 -2.0031784 -2.0031664 -2.0029147 -2.0029086 -2.0023936 -2.0023708 -2.0021763 -2.0020714 -1.4517913 -0.4099871 -0.4021823 -0.3643488 -0.2114595 -0.2005627 0.1919408 0.2008181 0.3211457 0.3348397 0.3498033 0.3916660 0.3938753 0.4062768 0.4140770 0.4421040 0.4694854 0.4760992 0.4948266 0.5073972 0.5719533 0.5740860 0.8212070 0.8687414 0.8954995 0.9347009 0.9972622 1.0108186 1.0986051 1.1415480 1.1624706 1.1730171 1.1880279 1.1947685 1.2086338 1.2152100 1.2348611 1.2441324 1.3220006 1.3896699 1.3929050 1.4322273 1.4926989 1.5092511 1.6034319 1.6449359 1.6637412 1.6915773 1.7551034 1.7932209 1.8141490 1.8337105 1.8976552 1.9195518 1.9515057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.36000 5348 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855608 -3.3854044 -3.3797145 -3.3795604 -3.3761875 -3.3761547 -2.0033890 -2.0033801 -2.0031753 -2.0031673 -2.0029102 -2.0029086 -2.0023951 -2.0023629 -2.0021784 -2.0020608 -1.4516911 -0.4083644 -0.4041921 -0.3641308 -0.2116459 -0.1997634 0.1904975 0.2007728 0.3208682 0.3344996 0.3499013 0.3921326 0.3940363 0.4071013 0.4135849 0.4455563 0.4669622 0.4778011 0.4920457 0.5021765 0.5701668 0.5726917 0.8205585 0.8771913 0.9006558 0.9240235 1.0063417 1.0152944 1.0919647 1.1428998 1.1665332 1.1776845 1.1849671 1.1932308 1.2075997 1.2151528 1.2277744 1.2429655 1.3236758 1.3975172 1.4061820 1.4281892 1.4947587 1.5123576 1.6005022 1.6549545 1.6615198 1.6938773 1.7675597 1.7905829 1.8004036 1.8227429 1.9028183 1.9138094 1.9599428 1.9926035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.468 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.36000 5349 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855833 -3.3854070 -3.3797126 -3.3795380 -3.3761889 -3.3761527 -2.0033805 -2.0033744 -2.0031716 -2.0031653 -2.0029185 -2.0028990 -2.0024011 -2.0023540 -2.0021808 -2.0020534 -1.4516575 -0.4071756 -0.4055075 -0.3640597 -0.2117220 -0.1994826 0.1900149 0.2007654 0.3207882 0.3343548 0.3499351 0.3922350 0.3940815 0.4074008 0.4134311 0.4474731 0.4651997 0.4786341 0.4914477 0.5000247 0.5693692 0.5724215 0.8203345 0.8805754 0.9059829 0.9159269 1.0128101 1.0143796 1.0891281 1.1431970 1.1691670 1.1785226 1.1844706 1.1921242 1.2071768 1.2150785 1.2252763 1.2426566 1.3242216 1.3988622 1.4186609 1.4204682 1.4954264 1.5132346 1.5995254 1.6544785 1.6632338 1.6970374 1.7793152 1.7873239 1.7897068 1.8184681 1.9055655 1.9110087 1.9719003 1.9792095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.36000 5350 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848294 -3.3848165 -3.3801775 -3.3801650 -3.3766948 -3.3756914 -2.0032484 -2.0031987 -2.0031857 -2.0031503 -2.0031443 -2.0030748 -2.0022748 -2.0022443 -2.0021845 -2.0021479 -1.4601345 -0.4044332 -0.3731899 -0.3567785 -0.2880322 -0.1883409 0.2166666 0.2878137 0.3088492 0.3093241 0.3571652 0.3638685 0.3762497 0.4543853 0.4630710 0.4918435 0.5036011 0.5049965 0.5593594 0.6156472 0.6601402 0.7098562 0.7165191 0.8287000 0.8501720 0.9144913 0.9411472 0.9492165 0.9911519 1.0020476 1.0747020 1.1104725 1.1188314 1.1527126 1.1624068 1.1865387 1.1934885 1.2351502 1.2626780 1.2688909 1.3171437 1.3795695 1.3921217 1.4590503 1.5610505 1.6154501 1.6297469 1.6374472 1.6632727 1.7017411 1.7760384 1.8642953 1.8946380 1.9620574 1.9887052 1.9991903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.36000 5351 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849300 -3.3848104 -3.3801801 -3.3800624 -3.3767051 -3.3756813 -2.0032423 -2.0032097 -2.0031857 -2.0031468 -2.0031421 -2.0030709 -2.0022659 -2.0022386 -2.0021856 -2.0021485 -1.4603101 -0.4054536 -0.3691333 -0.3574238 -0.2910580 -0.1877262 0.2140893 0.2892610 0.3082088 0.3096186 0.3556366 0.3678583 0.3778318 0.4549091 0.4620684 0.4932521 0.5066035 0.5093974 0.5549526 0.6207921 0.6567564 0.7105104 0.7180727 0.8239453 0.8546160 0.9088866 0.9448470 0.9458566 0.9830813 1.0025463 1.0758202 1.1050024 1.1232805 1.1559675 1.1627462 1.1867992 1.1954422 1.2319288 1.2610631 1.2659757 1.3165052 1.3814059 1.4100678 1.4532910 1.5602778 1.6082880 1.6126825 1.6363483 1.6490332 1.6987043 1.7820321 1.8643025 1.9000480 1.9670359 1.9837793 1.9983179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.36000 5352 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849948 -3.3848035 -3.3801856 -3.3799970 -3.3767119 -3.3756754 -2.0032365 -2.0032149 -2.0031966 -2.0031449 -2.0031432 -2.0030874 -2.0022545 -2.0022527 -2.0021964 -2.0021562 -1.4604166 -0.4060786 -0.3657243 -0.3586628 -0.2929836 -0.1873481 0.2125025 0.2900398 0.3077422 0.3100151 0.3546726 0.3697982 0.3793552 0.4553319 0.4612981 0.4941120 0.5081160 0.5132659 0.5513216 0.6249419 0.6534007 0.7097598 0.7208337 0.8191581 0.8605126 0.9038430 0.9436213 0.9512630 0.9702852 1.0069306 1.0778212 1.0972796 1.1279006 1.1569151 1.1695444 1.1850224 1.1937536 1.2296767 1.2603169 1.2635870 1.3157363 1.3804744 1.4285024 1.4486466 1.5606656 1.5914596 1.6047336 1.6356649 1.6436225 1.6959092 1.7881252 1.8633091 1.9050992 1.9709519 1.9791082 1.9983360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 799.853 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.36000 5353 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3848007 -3.3801871 -3.3799748 -3.3767142 -3.3756735 -2.0032397 -2.0032129 -2.0032065 -2.0031432 -2.0031426 -2.0030733 -2.0022606 -2.0022407 -2.0021867 -2.0021582 -1.4604523 -0.4062889 -0.3640183 -0.3596224 -0.2936457 -0.1872203 0.2119678 0.2902835 0.3075809 0.3101764 0.3543441 0.3703433 0.3799880 0.4555070 0.4610007 0.4944095 0.5086161 0.5148158 0.5498389 0.6266677 0.6518897 0.7094794 0.7219360 0.8172788 0.8631875 0.9017557 0.9431661 0.9585350 0.9603010 1.0086630 1.0794287 1.0935258 1.1295646 1.1568106 1.1770083 1.1813596 1.1918512 1.2289758 1.2604614 1.2628730 1.3155008 1.3802307 1.4369270 1.4464308 1.5608144 1.5844040 1.6015803 1.6346859 1.6431618 1.6949481 1.7906132 1.8629258 1.9068829 1.9745334 1.9765001 1.9977711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.24000 0.38000 5354 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851460 -3.3837956 -3.3812655 -3.3799309 -3.3763231 -3.3760339 -2.0033494 -2.0033401 -2.0031991 -2.0031711 -2.0030210 -2.0029816 -2.0023158 -2.0023032 -2.0021628 -2.0021046 -1.4544134 -0.4166995 -0.3808750 -0.3726227 -0.2264600 -0.2024116 0.2115782 0.2339407 0.3150669 0.3317126 0.3447320 0.3592740 0.3934364 0.4174303 0.4319713 0.4551881 0.4597444 0.4735869 0.5486469 0.5656202 0.6077552 0.6174708 0.7970312 0.8460136 0.8643619 0.9067473 0.9559636 0.9748829 1.0464658 1.1131640 1.1382355 1.1688736 1.1797747 1.1896547 1.2078818 1.2158440 1.2433822 1.2750847 1.2900887 1.3100419 1.3285610 1.3918825 1.4316551 1.4605341 1.4768225 1.6417161 1.6624633 1.7334091 1.7877177 1.8099206 1.8388093 1.8650048 1.9150684 1.9348699 1.9737529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.26000 0.38000 5355 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851801 -3.3841151 -3.3809548 -3.3799039 -3.3762913 -3.3760629 -2.0033486 -2.0033405 -2.0031930 -2.0031683 -2.0030009 -2.0029645 -2.0023127 -2.0022974 -2.0021572 -2.0020874 -1.4539340 -0.4170545 -0.3838053 -0.3707351 -0.2224803 -0.2032593 0.2084443 0.2260254 0.3190917 0.3328089 0.3461541 0.3624162 0.3944270 0.4137812 0.4279452 0.4511594 0.4597317 0.4739835 0.5409499 0.5606492 0.5982408 0.6127472 0.8078880 0.8418017 0.8604333 0.9114874 0.9597128 0.9838612 1.0632342 1.1249438 1.1439613 1.1593199 1.1792067 1.1957115 1.2069846 1.2228369 1.2518460 1.2739203 1.2929308 1.3111556 1.3280773 1.3981534 1.4458432 1.4745693 1.4905977 1.6349610 1.6599615 1.7392290 1.7821554 1.7933569 1.8348407 1.8615354 1.9194322 1.9361501 1.9738181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1190.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.28000 0.38000 5356 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852119 -3.3844138 -3.3806657 -3.3798790 -3.3762617 -3.3760915 -2.0033767 -2.0033496 -2.0031942 -2.0031748 -2.0029814 -2.0029454 -2.0023299 -2.0023001 -2.0021580 -2.0020868 -1.4534884 -0.4169680 -0.3867049 -0.3691221 -0.2187630 -0.2040926 0.2059737 0.2188244 0.3220752 0.3330241 0.3471367 0.3670775 0.3947164 0.4108007 0.4244491 0.4474917 0.4604897 0.4743788 0.5331570 0.5540294 0.5905205 0.6073862 0.8179622 0.8393952 0.8569748 0.9208159 0.9601472 0.9948758 1.0794883 1.1340127 1.1388139 1.1600047 1.1751206 1.2009146 1.2059863 1.2233231 1.2634069 1.2753668 1.2972259 1.3071298 1.3298747 1.4088728 1.4543996 1.4938270 1.5047194 1.6228277 1.6679244 1.7399137 1.7675778 1.7812554 1.8343077 1.8604584 1.9122477 1.9484334 1.9720224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.30000 0.38000 5357 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852410 -3.3846862 -3.3804029 -3.3798557 -3.3762340 -3.3761168 -2.0033821 -2.0033548 -2.0031917 -2.0031705 -2.0029580 -2.0029425 -2.0023477 -2.0023129 -2.0021637 -2.0020803 -1.4530833 -0.4164740 -0.3895487 -0.3677864 -0.2154220 -0.2048317 0.2040799 0.2124764 0.3236776 0.3330637 0.3479935 0.3723951 0.3945116 0.4084671 0.4215471 0.4443707 0.4619544 0.4747055 0.5254233 0.5459685 0.5849526 0.6012271 0.8237777 0.8399922 0.8584425 0.9310094 0.9618360 1.0025412 1.0936878 1.1296605 1.1423812 1.1665903 1.1690402 1.2027383 1.2071096 1.2224981 1.2636035 1.2864941 1.2933993 1.3101148 1.3362514 1.4225905 1.4582974 1.5060254 1.5266517 1.6154309 1.6772094 1.7349936 1.7423462 1.7857055 1.8282818 1.8658755 1.9015496 1.9548503 1.9774265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1024.854 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.46000 0.32000 0.38000 5358 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852667 -3.3849289 -3.3801688 -3.3798351 -3.3762108 -3.3761385 -2.0033943 -2.0033618 -2.0031911 -2.0031732 -2.0029522 -2.0029304 -2.0023687 -2.0023437 -2.0021881 -2.0020841 -1.4527246 -0.4156133 -0.3923210 -0.3667144 -0.2127155 -0.2052498 0.2025148 0.2072069 0.3238289 0.3335500 0.3485973 0.3777757 0.3941074 0.4067374 0.4192157 0.4419895 0.4639680 0.4748745 0.5178685 0.5372431 0.5811221 0.5944946 0.8252988 0.8419859 0.8664646 0.9392762 0.9670795 1.0043257 1.1029688 1.1293697 1.1481219 1.1579037 1.1761118 1.2022256 1.2098617 1.2209527 1.2594188 1.2797168 1.2994573 1.3224830 1.3458705 1.4368408 1.4595807 1.5094537 1.5548330 1.6124695 1.6850101 1.7192364 1.7298980 1.7926693 1.8209033 1.8732961 1.8893330 1.9503765 1.9872652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.38000 5359 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852890 -3.3851369 -3.3799678 -3.3798177 -3.3761902 -3.3761575 -2.0033828 -2.0033745 -2.0031865 -2.0031733 -2.0029416 -2.0029268 -2.0023642 -2.0023569 -2.0021870 -2.0020835 -1.4524175 -0.4144310 -0.3950101 -0.3658822 -0.2111212 -0.2048957 0.2004399 0.2037820 0.3231352 0.3343044 0.3488680 0.3826893 0.3937560 0.4056745 0.4173658 0.4405769 0.4662634 0.4748560 0.5106577 0.5286512 0.5784308 0.5877256 0.8250851 0.8457597 0.8770389 0.9440716 0.9762497 1.0006882 1.1074422 1.1358969 1.1486740 1.1544530 1.1825247 1.2008373 1.2114211 1.2188854 1.2544755 1.2666616 1.3077063 1.3383560 1.3585273 1.4453187 1.4636690 1.5091878 1.5833772 1.6110958 1.6863426 1.7040562 1.7284755 1.7978363 1.8168323 1.8722130 1.8840457 1.9427326 1.9787467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 745.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.38000 5360 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853071 -3.3853070 -3.3798035 -3.3798032 -3.3761732 -3.3761729 -2.0033869 -2.0033769 -2.0031832 -2.0031722 -2.0029227 -2.0029209 -2.0023744 -2.0023607 -2.0021818 -2.0020838 -1.4521664 -0.4129748 -0.3976070 -0.3652618 -0.2107695 -0.2036619 0.1974476 0.2025166 0.3222746 0.3349215 0.3488765 0.3865350 0.3935685 0.4054625 0.4158939 0.4403739 0.4682675 0.4748133 0.5041417 0.5207219 0.5763436 0.5816630 0.8241903 0.8522359 0.8867523 0.9450123 0.9860481 0.9968194 1.1078336 1.1395085 1.1491253 1.1599232 1.1867936 1.1989365 1.2115414 1.2164969 1.2498553 1.2541525 1.3135537 1.3559727 1.3723080 1.4435300 1.4740719 1.5072660 1.6008406 1.6175129 1.6786925 1.6985420 1.7351339 1.7981513 1.8172984 1.8589511 1.8892464 1.9325277 1.9642393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.38000 5361 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853211 -3.3797922 -3.3796780 -3.3761847 -3.3761599 -2.0033986 -2.0033690 -2.0031776 -2.0031663 -2.0029206 -2.0029173 -2.0023769 -2.0023699 -2.0021831 -2.0020784 -1.4519749 -0.4112970 -0.4000985 -0.3648258 -0.2110170 -0.2022103 0.1948276 0.2020293 0.3215874 0.3352424 0.3487605 0.3889125 0.3935298 0.4061057 0.4147363 0.4415281 0.4686330 0.4755314 0.4989717 0.5137699 0.5740106 0.5775077 0.8231747 0.8608164 0.8944599 0.9402656 0.9909185 1.0011748 1.1027256 1.1426243 1.1541741 1.1671167 1.1880025 1.1963923 1.2097887 1.2149040 1.2427319 1.2466389 1.3175074 1.3744307 1.3853975 1.4381255 1.4820256 1.5056217 1.5967149 1.6396194 1.6705985 1.6983404 1.7472873 1.7954826 1.8163342 1.8459906 1.8937303 1.9202801 1.9558401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.38000 5362 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853307 -3.3797848 -3.3795932 -3.3761928 -3.3761510 -2.0033873 -2.0033713 -2.0031753 -2.0031671 -2.0029245 -2.0029181 -2.0023922 -2.0023621 -2.0021895 -2.0020692 -1.4518458 -0.4094654 -0.4024509 -0.3645497 -0.2113506 -0.2010670 0.1930219 0.2018043 0.3211646 0.3353200 0.3486382 0.3900225 0.3935589 0.4071106 0.4138986 0.4437865 0.4668116 0.4771175 0.4958893 0.5081295 0.5711803 0.5758375 0.8223726 0.8698530 0.9007908 0.9301215 0.9963330 1.0069938 1.0961462 1.1459401 1.1593561 1.1742764 1.1860208 1.1945221 1.2076312 1.2144964 1.2336124 1.2446575 1.3199810 1.3925027 1.3956526 1.4312279 1.4838067 1.5056283 1.5913160 1.6562180 1.6646243 1.7035536 1.7619499 1.7915922 1.8092726 1.8353558 1.8966865 1.9105697 1.9559278 1.9937389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 855.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.42000 0.38000 5363 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855700 -3.3853355 -3.3797809 -3.3795493 -3.3761963 -3.3761466 -2.0033797 -2.0033719 -2.0031726 -2.0031608 -2.0029231 -2.0029135 -2.0023965 -2.0023550 -2.0021873 -2.0020635 -1.4517807 -0.4076977 -0.4044720 -0.3644163 -0.2115557 -0.2004546 0.1921112 0.2017125 0.3209776 0.3353007 0.3485691 0.3904091 0.3935885 0.4078020 0.4134432 0.4459421 0.4646332 0.4782978 0.4949332 0.5045879 0.5694527 0.5752725 0.8219415 0.8762012 0.9079232 0.9183067 1.0029294 1.0079799 1.0921862 1.1470490 1.1635423 1.1799766 1.1837166 1.1926763 1.2063638 1.2142401 1.2283733 1.2438017 1.3211807 1.4012788 1.4087674 1.4219930 1.4829451 1.5058186 1.5885735 1.6604307 1.6645350 1.7103690 1.7764615 1.7882981 1.7978351 1.8288739 1.8979765 1.9062670 1.9641517 1.9782198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.38000 5364 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847705 -3.3847531 -3.3802436 -3.3802260 -3.3766805 -3.3757043 -2.0032843 -2.0032078 -2.0032011 -2.0031598 -2.0031422 -2.0030759 -2.0023003 -2.0022821 -2.0021974 -2.0021537 -1.4599111 -0.4036656 -0.3774198 -0.3564542 -0.2833316 -0.1899072 0.2207105 0.2848958 0.3093729 0.3096117 0.3585267 0.3590396 0.3748951 0.4535885 0.4647480 0.4900512 0.4994338 0.5014351 0.5641326 0.6100345 0.6601888 0.7065854 0.7175318 0.8289379 0.8512859 0.9182394 0.9364134 0.9578603 0.9892907 1.0117077 1.0745478 1.1104725 1.1171530 1.1525592 1.1656092 1.1843750 1.1913261 1.2398424 1.2651753 1.2715728 1.3190872 1.3748212 1.3835174 1.4603691 1.5616164 1.6171296 1.6415670 1.6499845 1.6801724 1.7040145 1.7744516 1.8592746 1.8873153 1.9505548 1.9828745 1.9980333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.38000 5365 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848897 -3.3847475 -3.3802461 -3.3801058 -3.3766936 -3.3756923 -2.0032600 -2.0032122 -2.0031967 -2.0031655 -2.0031475 -2.0030789 -2.0022826 -2.0022717 -2.0021930 -2.0021573 -1.4601150 -0.4048567 -0.3730883 -0.3571356 -0.2865643 -0.1892159 0.2178150 0.2867819 0.3085459 0.3097496 0.3572336 0.3631713 0.3766707 0.4543051 0.4636802 0.4917317 0.5027632 0.5056961 0.5593895 0.6160609 0.6561963 0.7079059 0.7176792 0.8280011 0.8517896 0.9164138 0.9402662 0.9502996 0.9867137 1.0081369 1.0742970 1.1051852 1.1228327 1.1529035 1.1636631 1.1848141 1.1945707 1.2360833 1.2632893 1.2692331 1.3190400 1.3748634 1.4017869 1.4545968 1.5603910 1.6124877 1.6228417 1.6503036 1.6639284 1.7052828 1.7758597 1.8557204 1.8916983 1.9551848 1.9773265 1.9967427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.38000 5366 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849754 -3.3847381 -3.3802531 -3.3800187 -3.3767022 -3.3756842 -2.0032466 -2.0032225 -2.0031970 -2.0031525 -2.0031437 -2.0030902 -2.0022889 -2.0022652 -2.0021962 -2.0021517 -1.4602528 -0.4056758 -0.3691829 -0.3584484 -0.2888544 -0.1887396 0.2158192 0.2879600 0.3078983 0.3100962 0.3559724 0.3658360 0.3784871 0.4549461 0.4627227 0.4928845 0.5047054 0.5099110 0.5550090 0.6219236 0.6512640 0.7073257 0.7200852 0.8237003 0.8575121 0.9125857 0.9457795 0.9465335 0.9751855 1.0124118 1.0747340 1.0970132 1.1288913 1.1560250 1.1658225 1.1837319 1.1944291 1.2331704 1.2625012 1.2672877 1.3183724 1.3733350 1.4218540 1.4505892 1.5606555 1.5997110 1.6093644 1.6480951 1.6577039 1.7045812 1.7817646 1.8516755 1.8968564 1.9580227 1.9721931 1.9978335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.38000 5367 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850194 -3.3847326 -3.3802565 -3.3799748 -3.3767065 -3.3756803 -2.0032462 -2.0032241 -2.0032102 -2.0031489 -2.0031393 -2.0030838 -2.0022846 -2.0022627 -2.0021982 -2.0021647 -1.4603224 -0.4060924 -0.3663133 -0.3599703 -0.2900440 -0.1884966 0.2148030 0.2885157 0.3075702 0.3103265 0.3553211 0.3669781 0.3796523 0.4553605 0.4621261 0.4934688 0.5056638 0.5125829 0.5522159 0.6262811 0.6472078 0.7069103 0.7217838 0.8205532 0.8624164 0.9093871 0.9451564 0.9532258 0.9632010 1.0160164 1.0764687 1.0903366 1.1320951 1.1565615 1.1731866 1.1816610 1.1907325 1.2317244 1.2621698 1.2666359 1.3179369 1.3723082 1.4331691 1.4509118 1.5604494 1.5880652 1.6031155 1.6441627 1.6583031 1.7035346 1.7865915 1.8494883 1.8988890 1.9616826 1.9693339 1.9975220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1163.347 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.24000 0.40000 5368 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850828 -3.3839496 -3.3811149 -3.3799957 -3.3762996 -3.3760571 -2.0033509 -2.0033416 -2.0031977 -2.0031673 -2.0030131 -2.0029806 -2.0023170 -2.0023022 -2.0021674 -2.0021108 -1.4542213 -0.4187306 -0.3802181 -0.3716656 -0.2241969 -0.2035372 0.2113663 0.2302138 0.3178128 0.3311264 0.3454309 0.3596677 0.3951335 0.4146124 0.4308180 0.4543203 0.4592803 0.4729192 0.5446436 0.5639241 0.6050419 0.6155148 0.7976506 0.8441996 0.8644986 0.9102750 0.9654594 0.9856533 1.0459466 1.1134765 1.1360082 1.1604933 1.1784363 1.1944073 1.2067154 1.2184980 1.2395427 1.2733488 1.2877158 1.3119047 1.3285594 1.3943512 1.4502716 1.4752801 1.4880810 1.6377211 1.6548851 1.7321773 1.7826838 1.7928553 1.8312275 1.8576727 1.9133625 1.9380872 1.9780614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.26000 0.40000 5369 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851163 -3.3842591 -3.3808147 -3.3799695 -3.3762689 -3.3760862 -2.0033690 -2.0033623 -2.0032032 -2.0031685 -2.0029964 -2.0029562 -2.0023162 -2.0023046 -2.0021665 -2.0020982 -1.4537731 -0.4187135 -0.3832140 -0.3699771 -0.2203436 -0.2044848 0.2086837 0.2230014 0.3211502 0.3315854 0.3465947 0.3636408 0.3955886 0.4114271 0.4270379 0.4506646 0.4599051 0.4732953 0.5368685 0.5577954 0.5970538 0.6105924 0.8091831 0.8401966 0.8591050 0.9182331 0.9682424 0.9941566 1.0637441 1.1225419 1.1396363 1.1528046 1.1740353 1.2000375 1.2066663 1.2224177 1.2509599 1.2729727 1.2910038 1.3114330 1.3261408 1.4023882 1.4639238 1.4922161 1.5026170 1.6294509 1.6572730 1.7345107 1.7665672 1.7776970 1.8301566 1.8587961 1.9118568 1.9458712 1.9794078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.40000 5370 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851467 -3.3845450 -3.3805377 -3.3799449 -3.3762402 -3.3761125 -2.0033702 -2.0033648 -2.0031995 -2.0031709 -2.0029592 -2.0029449 -2.0023256 -2.0023069 -2.0021645 -2.0020856 -1.4533611 -0.4182502 -0.3862017 -0.3685656 -0.2167173 -0.2054513 0.2065708 0.2165288 0.3234487 0.3314801 0.3475744 0.3684863 0.3953966 0.4089818 0.4237822 0.4474159 0.4612901 0.4736183 0.5291597 0.5504088 0.5907694 0.6050612 0.8194479 0.8383262 0.8557387 0.9294051 0.9677779 1.0025606 1.0811825 1.1285699 1.1321063 1.1596463 1.1667198 1.2037699 1.2068705 1.2224916 1.2625647 1.2761244 1.2964954 1.3044004 1.3288782 1.4143541 1.4703785 1.5081101 1.5213589 1.6189586 1.6682801 1.7298596 1.7420229 1.7774853 1.8257348 1.8639960 1.9053014 1.9576573 1.9792089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.30000 0.40000 5371 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851740 -3.3848028 -3.3802887 -3.3799226 -3.3762144 -3.3761358 -2.0033782 -2.0033545 -2.0031907 -2.0031736 -2.0029548 -2.0029401 -2.0023511 -2.0023161 -2.0021717 -2.0020844 -1.4529912 -0.4173783 -0.3891592 -0.3674235 -0.2134530 -0.2063347 0.2048632 0.2109745 0.3242890 0.3317554 0.3483065 0.3735579 0.3948585 0.4072058 0.4210824 0.4447448 0.4632296 0.4738291 0.5216806 0.5423389 0.5861314 0.5988229 0.8249470 0.8396074 0.8580049 0.9411433 0.9679314 1.0055379 1.0966079 1.1243380 1.1371151 1.1559905 1.1696523 1.2041288 1.2089410 1.2219158 1.2626007 1.2881550 1.2900374 1.3087413 1.3356566 1.4284873 1.4717141 1.5131232 1.5483786 1.6131856 1.6802486 1.7170135 1.7244595 1.7826951 1.8193064 1.8711468 1.8965486 1.9612474 1.9824010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.40000 5372 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851982 -3.3850288 -3.3800715 -3.3799034 -3.3761929 -3.3761566 -2.0033890 -2.0033631 -2.0031886 -2.0031762 -2.0029506 -2.0029266 -2.0023574 -2.0023506 -2.0021888 -2.0020873 -1.4526689 -0.4161415 -0.3920710 -0.3665290 -0.2109696 -0.2067460 0.2031023 0.2067545 0.3238518 0.3327225 0.3486304 0.3783782 0.3942715 0.4060560 0.4188972 0.4428186 0.4654312 0.4739044 0.5146267 0.5343054 0.5826733 0.5922230 0.8262531 0.8422561 0.8667461 0.9501715 0.9714176 1.0018825 1.1071862 1.1263995 1.1430864 1.1474965 1.1769955 1.2029277 1.2108185 1.2205349 1.2587303 1.2766226 1.2993194 1.3226065 1.3455546 1.4426325 1.4692390 1.5127707 1.5762601 1.6099150 1.6888554 1.7023987 1.7178958 1.7896483 1.8142583 1.8749968 1.8890261 1.9536948 1.9833482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.40000 5373 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852182 -3.3852179 -3.3798879 -3.3798875 -3.3761740 -3.3761735 -2.0033829 -2.0033751 -2.0031860 -2.0031729 -2.0029320 -2.0029245 -2.0023644 -2.0023530 -2.0021833 -2.0020874 -1.4523988 -0.4145882 -0.3949227 -0.3658535 -0.2102102 -0.2057689 0.2005050 0.2045834 0.3229582 0.3338820 0.3485392 0.3824776 0.3938349 0.4056286 0.4171414 0.4418259 0.4672927 0.4740651 0.5083184 0.5268226 0.5797959 0.5860414 0.8259673 0.8468059 0.8777653 0.9528962 0.9799127 0.9945772 1.1097538 1.1334175 1.1436171 1.1509247 1.1825997 1.2011775 1.2115864 1.2186465 1.2540738 1.2634918 1.3071596 1.3395842 1.3582092 1.4518165 1.4670498 1.5097954 1.5947470 1.6129624 1.6845887 1.6988252 1.7236010 1.7952023 1.8124186 1.8676752 1.8900137 1.9408279 1.9753154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 965.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.36000 0.40000 5374 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853691 -3.3852340 -3.3798749 -3.3797424 -3.3761871 -3.3761588 -2.0033873 -2.0033759 -2.0031821 -2.0031667 -2.0029246 -2.0029192 -2.0023772 -2.0023660 -2.0021834 -2.0020788 -1.4521847 -0.4127730 -0.3976976 -0.3653670 -0.2106149 -0.2039882 0.1977716 0.2036834 0.3221300 0.3348840 0.3481626 0.3854390 0.3935746 0.4060061 0.4157074 0.4418992 0.4677527 0.4749272 0.5032469 0.5201748 0.5765290 0.5816211 0.8251127 0.8537993 0.8880301 0.9490630 0.9875233 0.9916371 1.1049661 1.1405513 1.1475179 1.1595629 1.1859746 1.1984914 1.2110742 1.2157694 1.2498761 1.2514334 1.3125076 1.3581377 1.3722006 1.4482663 1.4717101 1.5057814 1.5901556 1.6334460 1.6765334 1.7019225 1.7378866 1.7967366 1.8134373 1.8564315 1.8922191 1.9257796 1.9654591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 853.369 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.40000 5375 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854784 -3.3852460 -3.3798656 -3.3796375 -3.3761972 -3.3761478 -2.0033983 -2.0033727 -2.0031792 -2.0031677 -2.0029322 -2.0029281 -2.0023763 -2.0023723 -2.0021882 -2.0020823 -1.4520296 -0.4107628 -0.4003638 -0.3650420 -0.2111579 -0.2024481 0.1956805 0.2032180 0.3215452 0.3356089 0.3476954 0.3871688 0.3934523 0.4069987 0.4145429 0.4429913 0.4664217 0.4764715 0.4999794 0.5145596 0.5727881 0.5794940 0.8242411 0.8622603 0.8964519 0.9394929 0.9886575 0.9984033 1.0985327 1.1456682 1.1540707 1.1687592 1.1863776 1.1959111 1.2089028 1.2139710 1.2409795 1.2468534 1.3159319 1.3771716 1.3857783 1.4391795 1.4740524 1.5026462 1.5825326 1.6516919 1.6700068 1.7104279 1.7546245 1.7945181 1.8126733 1.8464611 1.8914052 1.9134593 1.9589538 1.9946832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.40000 5376 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855448 -3.3852531 -3.3798599 -3.3795730 -3.3762028 -3.3761409 -2.0033867 -2.0033644 -2.0031715 -2.0031619 -2.0029353 -2.0029261 -2.0023944 -2.0023629 -2.0021918 -2.0020697 -1.4519357 -0.4086927 -0.4028148 -0.3648563 -0.2115441 -0.2014578 0.1944041 0.2029737 0.3212205 0.3360397 0.3473262 0.3879633 0.3934043 0.4080487 0.4136825 0.4445668 0.4644025 0.4777794 0.4986869 0.5104112 0.5700570 0.5785550 0.8236384 0.8699748 0.9032330 0.9280150 0.9927615 1.0014301 1.0943303 1.1488433 1.1588575 1.1767569 1.1854811 1.1939271 1.2064053 1.2134246 1.2332930 1.2453109 1.3178892 1.3951424 1.3965786 1.4279701 1.4718232 1.5010989 1.5777256 1.6627117 1.6657438 1.7212332 1.7707666 1.7905599 1.8067772 1.8398162 1.8881899 1.9078222 1.9588269 1.9800512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.42000 0.40000 5377 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855675 -3.3852553 -3.3798580 -3.3795508 -3.3762048 -3.3761390 -2.0033960 -2.0033649 -2.0031735 -2.0031639 -2.0029377 -2.0029206 -2.0023968 -2.0023560 -2.0021873 -2.0020685 -1.4519042 -0.4073709 -0.4042611 -0.3647960 -0.2116808 -0.2011187 0.1939771 0.2028958 0.3211196 0.3361818 0.3471869 0.3881836 0.3933946 0.4085110 0.4133310 0.4453835 0.4633841 0.4782586 0.4985472 0.5087450 0.5690884 0.5782765 0.8234266 0.8733193 0.9073201 0.9213647 0.9958563 1.0010793 1.0930396 1.1501565 1.1599181 1.1813700 1.1845724 1.1927282 1.2052522 1.2130176 1.2303841 1.2447772 1.3185289 1.4001907 1.4086879 1.4176331 1.4701057 1.5005434 1.5762438 1.6641443 1.6663792 1.7266325 1.7784015 1.7904112 1.8002336 1.8371633 1.8864548 1.9067664 1.9643755 1.9688807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.84000 0.40000 5378 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847023 -3.3846805 -3.3803191 -3.3802962 -3.3766647 -3.3757190 -2.0032881 -2.0032108 -2.0032062 -2.0031674 -2.0031407 -2.0030747 -2.0023019 -2.0022813 -2.0021972 -2.0021523 -1.4596630 -0.4027495 -0.3817737 -0.3560938 -0.2785726 -0.1914851 0.2249156 0.2815591 0.3095248 0.3106996 0.3527298 0.3611496 0.3733141 0.4526061 0.4663701 0.4879998 0.4954847 0.4977654 0.5690806 0.6040104 0.6604747 0.7032660 0.7197261 0.8256827 0.8559092 0.9167970 0.9318947 0.9699266 0.9849527 1.0226363 1.0752143 1.1128315 1.1157208 1.1552037 1.1695896 1.1815757 1.1896060 1.2442153 1.2680255 1.2730863 1.3199190 1.3726218 1.3754344 1.4609385 1.5621457 1.6161916 1.6528137 1.6590208 1.6971071 1.7012837 1.7815170 1.8577095 1.8836675 1.9402792 1.9783262 1.9982362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.40000 5379 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848397 -3.3846751 -3.3803206 -3.3801584 -3.3766798 -3.3757052 -2.0032846 -2.0032140 -2.0032003 -2.0031596 -2.0031479 -2.0030778 -2.0023009 -2.0022840 -2.0021985 -2.0021530 -1.4598917 -0.4040729 -0.3772915 -0.3568048 -0.2819336 -0.1907333 0.2218005 0.2838495 0.3089728 0.3102288 0.3577193 0.3592216 0.3752633 0.4535189 0.4653490 0.4899491 0.4988230 0.5019496 0.5640760 0.6102764 0.6566855 0.7050736 0.7183321 0.8285501 0.8522372 0.9196905 0.9354424 0.9578344 0.9876650 1.0151765 1.0745792 1.1078399 1.1217496 1.1522365 1.1665718 1.1821219 1.1936000 1.2404454 1.2657832 1.2716413 1.3207978 1.3700076 1.3940456 1.4553702 1.5605250 1.6139648 1.6337534 1.6633720 1.6782247 1.7077578 1.7763715 1.8510953 1.8863601 1.9446219 1.9717117 1.9961544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 909.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.88000 0.40000 5380 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849469 -3.3846633 -3.3803296 -3.3800502 -3.3766905 -3.3756952 -2.0032583 -2.0032218 -2.0031954 -2.0031653 -2.0031458 -2.0030950 -2.0022827 -2.0022732 -2.0021993 -2.0021517 -1.4600579 -0.4050674 -0.3730433 -0.3581623 -0.2844874 -0.1901737 0.2194767 0.2854256 0.3082985 0.3103304 0.3574936 0.3612223 0.3773092 0.4543846 0.4642821 0.4913893 0.5010769 0.5062203 0.5591033 0.6169817 0.6511493 0.7048317 0.7197818 0.8268747 0.8553268 0.9200604 0.9407393 0.9494191 0.9807410 1.0160617 1.0736250 1.0999417 1.1294673 1.1541188 1.1653627 1.1809225 1.1950476 1.2367867 1.2644347 1.2707040 1.3204192 1.3675874 1.4147278 1.4511853 1.5604815 1.6058361 1.6165180 1.6606804 1.6706496 1.7118473 1.7782089 1.8438334 1.8909627 1.9457773 1.9659618 1.9984533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1325.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 622.298 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.06000 0.90000 0.40000 5381 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3846560 -3.3803349 -3.3799845 -3.3766968 -3.3756889 -2.0032461 -2.0032224 -2.0031991 -2.0031558 -2.0031375 -2.0030866 -2.0022868 -2.0022703 -2.0021948 -2.0021502 -1.4601588 -0.4056805 -0.3694471 -0.3599430 -0.2860861 -0.1898285 0.2180469 0.2863366 0.3078547 0.3105065 0.3565602 0.3629514 0.3788998 0.4550731 0.4634347 0.4922698 0.5024353 0.5095387 0.5552303 0.6235063 0.6449859 0.7044300 0.7215203 0.8234487 0.8612541 0.9182337 0.9449004 0.9481805 0.9688370 1.0207315 1.0740102 1.0917682 1.1343452 1.1568871 1.1688638 1.1801418 1.1920604 1.2346498 1.2636557 1.2701714 1.3199320 1.3660918 1.4285008 1.4529147 1.5599343 1.5940137 1.6067326 1.6527823 1.6731253 1.7125622 1.7834470 1.8393763 1.8921229 1.9482630 1.9627946 1.9990872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 876.024 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.92000 0.40000 5382 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850335 -3.3846534 -3.3803362 -3.3799618 -3.3766988 -3.3756871 -2.0032448 -2.0032253 -2.0031999 -2.0031496 -2.0031322 -2.0030716 -2.0022786 -2.0022511 -2.0021865 -2.0021588 -1.4601926 -0.4058875 -0.3677177 -0.3610529 -0.2866305 -0.1897120 0.2175651 0.2866298 0.3077007 0.3105812 0.3562444 0.3634868 0.3794975 0.4553490 0.4631008 0.4925791 0.5028949 0.5108337 0.5537172 0.6270938 0.6414519 0.7042999 0.7222253 0.8219724 0.8640448 0.9169630 0.9440404 0.9559079 0.9587698 1.0229254 1.0749351 1.0879095 1.1360084 1.1570974 1.1736561 1.1799126 1.1882716 1.2340836 1.2637932 1.2701508 1.3198333 1.3654803 1.4314820 1.4569114 1.5586669 1.5893822 1.6032105 1.6503535 1.6742774 1.7124106 1.7860478 1.8379637 1.8918909 1.9506841 1.9614389 1.9988973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1467.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.24000 0.42000 5383 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850098 -3.3840978 -3.3809704 -3.3800696 -3.3762755 -3.3760807 -2.0033640 -2.0033529 -2.0032018 -2.0031664 -2.0030024 -2.0029692 -2.0023036 -2.0022915 -2.0021671 -2.0021009 -1.4540596 -0.4204433 -0.3796411 -0.3708443 -0.2221386 -0.2046644 0.2115437 0.2267878 0.3201707 0.3304267 0.3458452 0.3604496 0.3965814 0.4121934 0.4298694 0.4535608 0.4593061 0.4720186 0.5409644 0.5620960 0.6034971 0.6135395 0.7984390 0.8426363 0.8637565 0.9144727 0.9731421 0.9966917 1.0482940 1.1103262 1.1370905 1.1505039 1.1726682 1.1991274 1.2072551 1.2196897 1.2369456 1.2709880 1.2861685 1.3134006 1.3283456 1.3957957 1.4697636 1.4924589 1.4994229 1.6340261 1.6491278 1.7286626 1.7636831 1.7785987 1.8230494 1.8585574 1.9076495 1.9489853 1.9848784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.26000 0.42000 5384 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850413 -3.3843956 -3.3806810 -3.3800441 -3.3762454 -3.3761082 -2.0033564 -2.0033496 -2.0031990 -2.0031635 -2.0029608 -2.0029540 -2.0023208 -2.0023017 -2.0021630 -2.0020854 -1.4536451 -0.4200370 -0.3827243 -0.3693677 -0.2183925 -0.2057304 0.2092945 0.2202883 0.3228784 0.3303123 0.3469818 0.3648118 0.3964878 0.4095350 0.4263298 0.4503238 0.4605695 0.4723570 0.5332838 0.5551415 0.5968294 0.6085257 0.8103810 0.8389134 0.8578584 0.9245414 0.9756348 1.0029619 1.0674767 1.1169317 1.1341132 1.1516021 1.1653077 1.2036903 1.2076302 1.2213850 1.2513132 1.2718342 1.2896552 1.3118655 1.3247844 1.4055903 1.4807721 1.5091797 1.5164592 1.6233067 1.6589672 1.7225363 1.7431944 1.7719441 1.8210374 1.8632393 1.9048375 1.9582114 1.9868785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.28000 0.42000 5385 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850701 -3.3846683 -3.3804174 -3.3800209 -3.3762186 -3.3761332 -2.0033733 -2.0033594 -2.0031959 -2.0031714 -2.0029575 -2.0029433 -2.0023323 -2.0023143 -2.0021652 -2.0020922 -1.4532686 -0.4191836 -0.3858229 -0.3681638 -0.2148363 -0.2068478 0.2074716 0.2145745 0.3245179 0.3300977 0.3479217 0.3695523 0.3958662 0.4076469 0.4232931 0.4474951 0.4624551 0.4726100 0.5258584 0.5475122 0.5915299 0.6029380 0.8206894 0.8375286 0.8548940 0.9369176 0.9748989 1.0066888 1.0861493 1.1195611 1.1293136 1.1537520 1.1630316 1.2057344 1.2083460 1.2215045 1.2619721 1.2764422 1.2961130 1.3021284 1.3282394 1.4183844 1.4844180 1.5160952 1.5423237 1.6146813 1.6731106 1.7091716 1.7254725 1.7737121 1.8168345 1.8695912 1.8998036 1.9679083 1.9837709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.30000 0.42000 5386 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850958 -3.3849107 -3.3801832 -3.3800002 -3.3761955 -3.3761551 -2.0033836 -2.0033565 -2.0031854 -2.0031748 -2.0029543 -2.0029250 -2.0023557 -2.0023166 -2.0021880 -2.0020797 -1.4529354 -0.4179240 -0.3889157 -0.3672145 -0.2115871 -0.2079320 0.2057685 0.2099431 0.3245860 0.3308284 0.3484503 0.3741940 0.3950733 0.4064276 0.4207694 0.4452412 0.4646074 0.4727959 0.5189094 0.5398676 0.5873472 0.5968231 0.8259861 0.8393905 0.8578080 0.9497274 0.9738620 1.0038889 1.1026064 1.1185802 1.1339577 1.1453356 1.1707671 1.2051612 1.2101301 1.2211358 1.2616862 1.2857819 1.2909059 1.3078862 1.3353605 1.4323722 1.4824600 1.5164037 1.5691802 1.6095738 1.6872150 1.6979042 1.7116085 1.7797560 1.8127929 1.8748570 1.8941210 1.9662058 1.9818194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.32000 0.42000 5387 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851185 -3.3851180 -3.3799826 -3.3799822 -3.3761749 -3.3761742 -2.0033804 -2.0033601 -2.0031870 -2.0031739 -2.0029415 -2.0029239 -2.0023546 -2.0023460 -2.0021852 -2.0020858 -1.4526502 -0.4163062 -0.3919847 -0.3664916 -0.2096495 -0.2080092 0.2034723 0.2070573 0.3237270 0.3322525 0.3484594 0.3783416 0.3943792 0.4058531 0.4187060 0.4436968 0.4663881 0.4731650 0.5127316 0.5327413 0.5836897 0.5908288 0.8272039 0.8427418 0.8668716 0.9595948 0.9748988 0.9957196 1.1098315 1.1235427 1.1412913 1.1415436 1.1773569 1.2033438 1.2110675 1.2201486 1.2580226 1.2737512 1.2996712 1.3229332 1.3453929 1.4454630 1.4758350 1.5132011 1.5877657 1.6098980 1.6888502 1.6966806 1.7121816 1.7870571 1.8104775 1.8730282 1.8923392 1.9512973 1.9813722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 634.054 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.34000 0.42000 5388 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852887 -3.3851361 -3.3799676 -3.3798175 -3.3761892 -3.3761578 -2.0033797 -2.0033550 -2.0031813 -2.0031666 -2.0029417 -2.0029210 -2.0023595 -2.0023495 -2.0021874 -2.0020823 -1.4524172 -0.4143852 -0.3950093 -0.3659632 -0.2103610 -0.2057699 0.2007032 0.2057399 0.3227696 0.3337670 0.3480058 0.3816283 0.3938867 0.4060061 0.4170031 0.4429765 0.4668808 0.4742278 0.5077219 0.5264343 0.5796260 0.5862306 0.8269113 0.8479910 0.8779480 0.9594471 0.9817947 0.9874037 1.1054606 1.1323739 1.1458730 1.1510652 1.1821740 1.2008115 1.2112878 1.2180525 1.2537382 1.2607024 1.3067965 1.3409288 1.3581617 1.4537497 1.4677038 1.5083104 1.5837370 1.6272022 1.6809468 1.7025683 1.7280107 1.7935065 1.8103201 1.8647203 1.8927846 1.9341910 1.9754323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.42000 5389 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854190 -3.3851496 -3.3799563 -3.3796924 -3.3762011 -3.3761448 -2.0033860 -2.0033585 -2.0031749 -2.0031665 -2.0029331 -2.0029275 -2.0023733 -2.0023485 -2.0021876 -2.0020845 -1.4522396 -0.4122269 -0.3979579 -0.3655986 -0.2111671 -0.2037937 0.1983802 0.2050234 0.3220148 0.3351436 0.3472564 0.3838447 0.3935783 0.4068557 0.4155566 0.4431060 0.4658894 0.4758282 0.5043201 0.5210810 0.5750666 0.5836265 0.8261527 0.8552429 0.8882606 0.9502023 0.9841839 0.9897743 1.0993407 1.1388343 1.1538766 1.1620309 1.1848181 1.1978639 1.2104895 1.2148100 1.2490765 1.2499949 1.3114686 1.3603648 1.3722670 1.4486268 1.4653537 1.5033470 1.5743479 1.6453331 1.6741967 1.7144349 1.7465074 1.7963266 1.8115621 1.8556379 1.8892652 1.9203870 1.9667759 1.9959726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.42000 5390 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855074 -3.3851592 -3.3799495 -3.3796076 -3.3762094 -3.3761359 -2.0033850 -2.0033622 -2.0031789 -2.0031699 -2.0029412 -2.0029297 -2.0023927 -2.0023594 -2.0021922 -2.0020773 -1.4521198 -0.4099373 -0.4007555 -0.3653714 -0.2117608 -0.2024086 0.1967942 0.2045895 0.3215275 0.3362533 0.3464600 0.3850746 0.3934079 0.4080791 0.4143214 0.4438720 0.4641674 0.4772066 0.5027160 0.5168704 0.5712945 0.5822635 0.8254550 0.8630606 0.8965888 0.9379479 0.9855194 0.9941488 1.0952115 1.1446134 1.1587704 1.1719267 1.1858975 1.1955572 1.2077162 1.2126747 1.2396884 1.2473804 1.3142393 1.3800761 1.3853744 1.4358241 1.4626053 1.4999135 1.5673836 1.6581625 1.6699563 1.7286732 1.7642500 1.7945032 1.8110680 1.8487438 1.8825235 1.9123897 1.9600443 1.9819311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.42000 5391 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855517 -3.3851639 -3.3799454 -3.3795645 -3.3762130 -3.3761312 -2.0033854 -2.0033539 -2.0031760 -2.0031603 -2.0029474 -2.0029240 -2.0023916 -2.0023602 -2.0021899 -2.0020773 -1.4520595 -0.4078793 -0.4030612 -0.3652628 -0.2120725 -0.2016970 0.1959978 0.2043771 0.3212969 0.3369091 0.3459265 0.3855911 0.3933343 0.4090852 0.4134506 0.4446446 0.4627993 0.4779427 0.5024183 0.5143418 0.5692247 0.5816574 0.8250618 0.8686252 0.9021071 0.9285115 0.9882391 0.9947110 1.0936104 1.1503360 1.1575568 1.1788712 1.1878491 1.1939846 1.2049514 1.2119367 1.2340075 1.2461754 1.3156219 1.3942815 1.3981049 1.4215197 1.4583627 1.4982813 1.5642177 1.6645950 1.6680704 1.7400633 1.7751866 1.7938886 1.8064169 1.8452557 1.8781484 1.9088240 1.9585833 1.9704418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.42000 5392 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846267 -3.3845995 -3.3804019 -3.3803748 -3.3766466 -3.3757357 -2.0032843 -2.0032143 -2.0032078 -2.0031723 -2.0031401 -2.0030659 -2.0023042 -2.0022675 -2.0021917 -2.0021469 -1.4593939 -0.4017602 -0.3861122 -0.3557026 -0.2738331 -0.1930381 0.2291431 0.2778815 0.3097903 0.3120425 0.3467059 0.3634593 0.3715407 0.4514439 0.4677674 0.4857113 0.4919650 0.4940039 0.5741362 0.5981387 0.6603569 0.6999925 0.7230703 0.8214626 0.8617587 0.9112508 0.9276623 0.9783767 0.9846906 1.0345519 1.0754141 1.1161348 1.1171750 1.1587617 1.1739483 1.1782174 1.1896300 1.2486949 1.2707277 1.2733426 1.3192348 1.3679166 1.3733433 1.4607856 1.5623389 1.6110587 1.6620784 1.6622124 1.6995612 1.7139480 1.7951386 1.8584714 1.8849554 1.9325116 1.9754252 1.9997660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.42000 5393 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847804 -3.3845938 -3.3804039 -3.3802200 -3.3766636 -3.3757199 -2.0032870 -2.0032139 -2.0032021 -2.0031687 -2.0031399 -2.0030764 -2.0023018 -2.0022760 -2.0021948 -2.0021484 -1.4596436 -0.4031325 -0.3816313 -0.3564369 -0.2772561 -0.1922442 0.2259260 0.2805348 0.3093252 0.3111849 0.3520306 0.3612385 0.3736260 0.4525346 0.4669333 0.4879091 0.4950259 0.4982048 0.5689401 0.6041801 0.6573505 0.7020871 0.7201997 0.8258737 0.8558959 0.9172000 0.9309348 0.9689624 0.9854889 1.0245386 1.0758267 1.1128681 1.1205133 1.1542917 1.1705826 1.1789588 1.1924580 1.2444936 1.2682331 1.2733358 1.3212776 1.3670882 1.3872571 1.4554419 1.5604749 1.6123526 1.6432631 1.6732980 1.6900898 1.7086601 1.7849320 1.8500321 1.8850364 1.9357722 1.9675821 1.9962542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 830.036 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.42000 5394 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849081 -3.3845802 -3.3804142 -3.3800911 -3.3766764 -3.3757078 -2.0032626 -2.0032235 -2.0031900 -2.0031512 -2.0031421 -2.0030751 -2.0022824 -2.0022586 -2.0021853 -2.0021498 -1.4598348 -0.4042664 -0.3771768 -0.3578226 -0.2799903 -0.1916171 0.2233706 0.2825001 0.3087987 0.3108569 0.3557627 0.3595255 0.3758523 0.4536152 0.4658735 0.4896388 0.4973699 0.5024384 0.5634937 0.6110008 0.6521124 0.7021793 0.7203152 0.8277020 0.8550978 0.9220617 0.9361219 0.9559269 0.9855743 1.0191942 1.0745416 1.1060385 1.1290020 1.1531909 1.1679316 1.1774211 1.1956054 1.2407869 1.2664366 1.2733049 1.3215979 1.3639254 1.4077221 1.4509648 1.5600497 1.6079327 1.6258536 1.6725772 1.6822349 1.7160049 1.7805287 1.8398445 1.8888704 1.9353263 1.9604527 1.9995378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.42000 5395 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849944 -3.3845711 -3.3804213 -3.3800042 -3.3766853 -3.3756998 -2.0032565 -2.0032219 -2.0031880 -2.0031609 -2.0031383 -2.0030871 -2.0022857 -2.0022539 -2.0021964 -2.0021417 -1.4599641 -0.4050588 -0.3731082 -0.3597305 -0.2818985 -0.1911838 0.2216078 0.2837760 0.3083533 0.3108102 0.3576157 0.3587513 0.3777743 0.4545807 0.4648558 0.4908179 0.4990162 0.5060376 0.5587427 0.6183737 0.6452229 0.7018863 0.7215634 0.8253884 0.8602583 0.9250964 0.9423626 0.9466856 0.9761703 1.0223209 1.0734573 1.0974738 1.1361157 1.1564290 1.1668644 1.1766770 1.1940304 1.2376110 1.2651654 1.2733848 1.3210370 1.3616448 1.4235236 1.4524939 1.5590703 1.5991450 1.6129505 1.6604170 1.6870883 1.7205728 1.7821364 1.8334041 1.8886052 1.9353523 1.9568043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.42000 5396 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850376 -3.3845667 -3.3804255 -3.3799604 -3.3766892 -3.3756958 -2.0032548 -2.0032221 -2.0032030 -2.0031563 -2.0031335 -2.0030829 -2.0022876 -2.0022641 -2.0021861 -2.0021495 -1.4600294 -0.4054642 -0.3701603 -0.3615640 -0.2828791 -0.1909628 0.2207102 0.2844010 0.3081094 0.3108318 0.3574012 0.3594083 0.3788873 0.4551970 0.4642035 0.4914122 0.4998761 0.5082078 0.5558704 0.6253424 0.6382842 0.7017629 0.7225083 0.8230663 0.8651977 0.9258655 0.9408146 0.9517234 0.9643162 1.0265514 1.0732106 1.0910826 1.1394943 1.1583755 1.1695289 1.1783220 1.1888274 1.2364109 1.2644347 1.2731268 1.3206529 1.3605153 1.4280860 1.4608113 1.5558968 1.5937770 1.6050918 1.6548184 1.6895698 1.7215957 1.7853742 1.8309763 1.8856582 1.9378271 1.9549264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.24000 0.44000 5397 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849269 -3.3842392 -3.3808314 -3.3801529 -3.3762506 -3.3761045 -2.0033546 -2.0033457 -2.0032027 -2.0031631 -2.0029815 -2.0029543 -2.0023008 -2.0022840 -2.0021637 -2.0020820 -1.4539310 -0.4218052 -0.3791693 -0.3701801 -0.2203321 -0.2057478 0.2121153 0.2236756 0.3221354 0.3296322 0.3461541 0.3613369 0.3977375 0.4102286 0.4291260 0.4529223 0.4598198 0.4709024 0.5378277 0.5603641 0.6028900 0.6116417 0.7992435 0.8413898 0.8627372 0.9185116 0.9784817 1.0070568 1.0542145 1.1054255 1.1370589 1.1436063 1.1637609 1.2030335 1.2087215 1.2188445 1.2367961 1.2683823 1.2851878 1.3144900 1.3281916 1.3967278 1.4881459 1.5091721 1.5121301 1.6272839 1.6503209 1.7157836 1.7434098 1.7693819 1.8141146 1.8635071 1.9011119 1.9625591 1.9931187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.26000 0.44000 5398 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849567 -3.3845256 -3.3805542 -3.3801284 -3.3762225 -3.3761307 -2.0033688 -2.0033568 -2.0031990 -2.0031709 -2.0029642 -2.0029449 -2.0023126 -2.0022867 -2.0021659 -2.0020827 -1.4535522 -0.4209984 -0.3823594 -0.3689238 -0.2167152 -0.2069059 0.2102661 0.2178835 0.3243210 0.3290503 0.3473115 0.3657441 0.3971152 0.4081421 0.4258131 0.4501063 0.4616055 0.4712190 0.5304337 0.5529916 0.5971894 0.6066593 0.8113462 0.8379772 0.8569082 0.9298108 0.9815106 1.0092224 1.0745354 1.1099128 1.1286756 1.1499680 1.1575646 1.2063675 1.2086981 1.2199409 1.2524284 1.2701774 1.2886888 1.3119675 1.3238630 1.4079088 1.4953279 1.5176094 1.5367651 1.6169910 1.6652946 1.7007363 1.7272838 1.7668087 1.8130435 1.8687300 1.8989036 1.9706299 1.9926838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 992.290 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.28000 0.44000 5399 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849841 -3.3847825 -3.3803050 -3.3801064 -3.3761969 -3.3761545 -2.0033670 -2.0033586 -2.0031897 -2.0031672 -2.0029604 -2.0029283 -2.0023495 -2.0023144 -2.0021727 -2.0020899 -1.4532125 -0.4197469 -0.3855879 -0.3679277 -0.2132987 -0.2080997 0.2086125 0.2129949 0.3252561 0.3290138 0.3481247 0.3701743 0.3961528 0.4068151 0.4229764 0.4476913 0.4637237 0.4715298 0.5235407 0.5455484 0.5924001 0.6012305 0.8216246 0.8370147 0.8544658 0.9426203 0.9813635 1.0069146 1.0938370 1.1111609 1.1277339 1.1435459 1.1641925 1.2070161 1.2094738 1.2206245 1.2617945 1.2761974 1.2959265 1.3004568 1.3277931 1.4210512 1.4954495 1.5194135 1.5621694 1.6102965 1.6806774 1.6911975 1.7107675 1.7707256 1.8109566 1.8740369 1.8959376 1.9778208 1.9822003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.44000 5400 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850084 -3.3850078 -3.3800872 -3.3800868 -3.3761756 -3.3761750 -2.0033753 -2.0033590 -2.0031922 -2.0031744 -2.0029475 -2.0029268 -2.0023507 -2.0023441 -2.0021855 -2.0020951 -1.4529166 -0.4180967 -0.3888320 -0.3671656 -0.2103444 -0.2090997 0.2064877 0.2096487 0.3245704 0.3303582 0.3483902 0.3742637 0.3951983 0.4061317 0.4206054 0.4457992 0.4654714 0.4721099 0.5174317 0.5386072 0.5880524 0.5957050 0.8269115 0.8393366 0.8578053 0.9553203 0.9800396 0.9986207 1.1073655 1.1131260 1.1328275 1.1398441 1.1713567 1.2054456 1.2105094 1.2206484 1.2610346 1.2828859 1.2922361 1.3074749 1.3351198 1.4342734 1.4890456 1.5168105 1.5800690 1.6084624 1.6876411 1.6943320 1.7035566 1.7774424 1.8095854 1.8755632 1.8941400 1.9632162 1.9832316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.44000 5401 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851981 -3.3850279 -3.3800708 -3.3799039 -3.3761922 -3.3761568 -2.0033796 -2.0033525 -2.0031855 -2.0031739 -2.0029510 -2.0029249 -2.0023533 -2.0023456 -2.0021893 -2.0020854 -1.4526688 -0.4161021 -0.3920680 -0.3666042 -0.2105763 -0.2072141 0.2036334 0.2080601 0.3234924 0.3321459 0.3480734 0.3776967 0.3944411 0.4061046 0.4186265 0.4445346 0.4660076 0.4733964 0.5124397 0.5325315 0.5833316 0.5911232 0.8281726 0.8433796 0.8668231 0.9645780 0.9784506 0.9883466 1.1042963 1.1228910 1.1418414 1.1452677 1.1769647 1.2029602 1.2108488 1.2197473 1.2575283 1.2709339 1.3000955 1.3234679 1.3455054 1.4453189 1.4776595 1.5121720 1.5773586 1.6213929 1.6833011 1.6998415 1.7197686 1.7854069 1.8096321 1.8706827 1.8940793 1.9441696 1.9812680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.44000 5402 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853484 -3.3850442 -3.3800577 -3.3797590 -3.3762057 -3.3761417 -2.0033843 -2.0033547 -2.0031820 -2.0031681 -2.0029449 -2.0029311 -2.0023722 -2.0023515 -2.0021907 -2.0020859 -1.4524724 -0.4138278 -0.3952639 -0.3662099 -0.2115228 -0.2049448 0.2010757 0.2071672 0.3225618 0.3339739 0.3472705 0.3802391 0.3939121 0.4067557 0.4169302 0.4439354 0.4652653 0.4751298 0.5089205 0.5274783 0.5780757 0.5881335 0.8279461 0.8491689 0.8776539 0.9597926 0.9811174 0.9839304 1.0988762 1.1299085 1.1528725 1.1556861 1.1810102 1.1997321 1.2103355 1.2172475 1.2535103 1.2582493 1.3063423 1.3423998 1.3582824 1.4507291 1.4643194 1.5066302 1.5667267 1.6381445 1.6763645 1.7160410 1.7381107 1.7929850 1.8108410 1.8630687 1.8897362 1.9292894 1.9739448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.44000 5403 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854579 -3.3850555 -3.3800489 -3.3796531 -3.3762158 -3.3761313 -2.0033862 -2.0033655 -2.0031879 -2.0031687 -2.0029444 -2.0029288 -2.0023794 -2.0023536 -2.0021906 -2.0020899 -1.4523302 -0.4113657 -0.3983585 -0.3659525 -0.2122754 -0.2032264 0.1992067 0.2065641 0.3218971 0.3357077 0.3461684 0.3818538 0.3935745 0.4079603 0.4154116 0.4439409 0.4638511 0.4766119 0.5070409 0.5235025 0.5732892 0.5863531 0.8273334 0.8562906 0.8876694 0.9464949 0.9824008 0.9867696 1.0951386 1.1366711 1.1598790 1.1671054 1.1839340 1.1973139 1.2091829 1.2132795 1.2471874 1.2501908 1.3101412 1.3626642 1.3722032 1.4433756 1.4552792 1.5019743 1.5578361 1.6514688 1.6727292 1.7330550 1.7572102 1.7968386 1.8119460 1.8559021 1.8806690 1.9202215 1.9649079 1.9855681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 969.738 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.38000 0.44000 5404 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855244 -3.3850625 -3.3800426 -3.3795889 -3.3762215 -3.3761245 -2.0033837 -2.0033655 -2.0031766 -2.0031658 -2.0029543 -2.0029322 -2.0023949 -2.0023310 -2.0021918 -2.0020801 -1.4522441 -0.4089266 -0.4011659 -0.3658081 -0.2127547 -0.2021590 0.1980869 0.2061943 0.3215095 0.3371239 0.3450891 0.3826894 0.3933878 0.4093486 0.4140698 0.4442751 0.4624835 0.4775086 0.5064982 0.5207872 0.5699984 0.5853904 0.8268329 0.8627845 0.8953685 0.9344626 0.9836694 0.9881131 1.0937253 1.1444728 1.1596597 1.1754235 1.1882676 1.1965099 1.2061674 1.2107563 1.2392359 1.2481729 1.3124306 1.3826654 1.3845866 1.4272911 1.4490301 1.4992808 1.5527857 1.6597881 1.6715669 1.7484476 1.7719027 1.7968619 1.8110406 1.8507519 1.8748591 1.9137789 1.9581087 1.9733958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.40000 0.44000 5405 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855470 -3.3850652 -3.3800415 -3.3795670 -3.3762236 -3.3761232 -2.0033937 -2.0033820 -2.0031814 -2.0031715 -2.0029620 -2.0029283 -2.0024013 -2.0023283 -2.0021926 -2.0020774 -1.4522153 -0.4075197 -0.4026938 -0.3657617 -0.2129193 -0.2017971 0.1977154 0.2060667 0.3213830 0.3377253 0.3445908 0.3829420 0.3933310 0.4101115 0.4133573 0.4444703 0.4618994 0.4777939 0.5064799 0.5197761 0.5688300 0.5850799 0.8266483 0.8655649 0.8986665 0.9291626 0.9847715 0.9877495 1.0934930 1.1523877 1.1533551 1.1786390 1.1911806 1.1964774 1.2036263 1.2098341 1.2360527 1.2474496 1.3130645 1.3896397 1.3964516 1.4150175 1.4455162 1.4983790 1.5512627 1.6624701 1.6714996 1.7568680 1.7738570 1.8006457 1.8071867 1.8483547 1.8739191 1.9107483 1.9558260 1.9684191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 669.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80000 0.44000 5406 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845425 -3.3845098 -3.3804944 -3.3804617 -3.3766268 -3.3757539 -2.0032887 -2.0032165 -2.0032101 -2.0031716 -2.0031395 -2.0030644 -2.0023059 -2.0022710 -2.0021909 -2.0021461 -1.4591079 -0.4009158 -0.3901646 -0.3552866 -0.2691879 -0.1945278 0.2332314 0.2739236 0.3101859 0.3135807 0.3407324 0.3658061 0.3697303 0.4501203 0.4687208 0.4831853 0.4890482 0.4901608 0.5792407 0.5928332 0.6594976 0.6968654 0.7272464 0.8176811 0.8675978 0.9035603 0.9237612 0.9700678 1.0009141 1.0457741 1.0757804 1.1191756 1.1230556 1.1602918 1.1738822 1.1790070 1.1937900 1.2525528 1.2723240 1.2733318 1.3170045 1.3611801 1.3770151 1.4597288 1.5618657 1.6002248 1.6598257 1.6683629 1.7026680 1.7312492 1.8118568 1.8596901 1.8916432 1.9281281 1.9748027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.44000 5407 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847124 -3.3845047 -3.3804952 -3.3802903 -3.3766456 -3.3757363 -2.0032823 -2.0032162 -2.0032024 -2.0031684 -2.0031387 -2.0030631 -2.0023032 -2.0022767 -2.0021936 -2.0021443 -1.4593746 -0.4021054 -0.3859725 -0.3560380 -0.2726121 -0.1937118 0.2300512 0.2769052 0.3096832 0.3124914 0.3460456 0.3635312 0.3717875 0.4513574 0.4682460 0.4856320 0.4915906 0.4944777 0.5739121 0.5983272 0.6575661 0.6990659 0.7232232 0.8220828 0.8608583 0.9106602 0.9268474 0.9756765 0.9876325 1.0354253 1.0771577 1.1193638 1.1206464 1.1575088 1.1749390 1.1763170 1.1920318 1.2487148 1.2701633 1.2739891 1.3202552 1.3654251 1.3826424 1.4548554 1.5598198 1.6063669 1.6496914 1.6775706 1.6958696 1.7183362 1.7990726 1.8517819 1.8876712 1.9299038 1.9652082 1.9968051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.44000 5408 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848601 -3.3844894 -3.3805079 -3.3801425 -3.3766610 -3.3757227 -2.0032967 -2.0032308 -2.0032040 -2.0031694 -2.0031451 -2.0030801 -2.0023059 -2.0022695 -2.0021949 -2.0021533 -1.4595870 -0.4033022 -0.3814685 -0.3574401 -0.2754554 -0.1930357 0.2273767 0.2792481 0.3092619 0.3117784 0.3501317 0.3615296 0.3741394 0.4526182 0.4673353 0.4876229 0.4937700 0.4986952 0.5680850 0.6048006 0.6532224 0.6993494 0.7219208 0.8262768 0.8568687 0.9177294 0.9320569 0.9662745 0.9880019 1.0243307 1.0768987 1.1144406 1.1273955 1.1541271 1.1716862 1.1737647 1.1954502 1.2443706 1.2678884 1.2748610 1.3210264 1.3625128 1.4010946 1.4499315 1.5588217 1.6058980 1.6346544 1.6812849 1.6916288 1.7187119 1.7895453 1.8391775 1.8907030 1.9274444 1.9558891 1.9994030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.44000 5409 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849674 -3.3844783 -3.3805172 -3.3800342 -3.3766716 -3.3757126 -2.0032650 -2.0032251 -2.0031962 -2.0031814 -2.0031416 -2.0030925 -2.0022865 -2.0022758 -2.0021973 -2.0021508 -1.4597414 -0.4042405 -0.3771072 -0.3594149 -0.2775882 -0.1925298 0.2253774 0.2809010 0.3089275 0.3113731 0.3529657 0.3599739 0.3763173 0.4538427 0.4662724 0.4890996 0.4955353 0.5023793 0.5626285 0.6121604 0.6466101 0.6991602 0.7222880 0.8260965 0.8597534 0.9242165 0.9385003 0.9535916 0.9839973 1.0218322 1.0751586 1.1063926 1.1364621 1.1551497 1.1679044 1.1729882 1.1957544 1.2406906 1.2661865 1.2756777 1.3206023 1.3595911 1.4183544 1.4503247 1.5574241 1.6010566 1.6213837 1.6671967 1.6997822 1.7256171 1.7847522 1.8309108 1.8901571 1.9236933 1.9514399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.44000 5410 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850328 -3.3844714 -3.3805226 -3.3799687 -3.3766776 -3.3757065 -2.0032642 -2.0032253 -2.0031988 -2.0031625 -2.0031350 -2.0030971 -2.0022974 -2.0022718 -2.0021967 -2.0021506 -1.4598351 -0.4048280 -0.3734056 -0.3616234 -0.2789094 -0.1922170 0.2241464 0.2818737 0.3087126 0.3111750 0.3546685 0.3589254 0.3778558 0.4548176 0.4653773 0.4900033 0.4966939 0.5050358 0.5586105 0.6201440 0.6386363 0.6991262 0.7230301 0.8236717 0.8657077 0.9298610 0.9426016 0.9469846 0.9723734 1.0267007 1.0730970 1.0989777 1.1424820 1.1593051 1.1654820 1.1748711 1.1915426 1.2388674 1.2652231 1.2762698 1.3201455 1.3577715 1.4244482 1.4611905 1.5531082 1.5975366 1.6104699 1.6581661 1.7041570 1.7301223 1.7842250 1.8290878 1.8834606 1.9249519 1.9494015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1127.998 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.882 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.90000 0.44000 5411 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850535 -3.3844685 -3.3805245 -3.3799472 -3.3766798 -3.3757040 -2.0032614 -2.0032125 -2.0031996 -2.0031584 -2.0031325 -2.0030826 -2.0022915 -2.0022702 -2.0021888 -2.0021390 -1.4598665 -0.4050274 -0.3716770 -0.3628445 -0.2793569 -0.1921111 0.2237312 0.2822001 0.3086408 0.3111189 0.3552695 0.3585213 0.3784110 0.4552098 0.4650121 0.4903043 0.4970962 0.5060296 0.5571129 0.6264137 0.6322940 0.6991558 0.7233636 0.8225214 0.8685557 0.9352777 0.9354626 0.9538203 0.9633038 1.0296148 1.0719744 1.0960291 1.1444137 1.1603479 1.1655372 1.1790414 1.1867561 1.2382742 1.2649211 1.2764075 1.3199737 1.3572695 1.4249942 1.4685912 1.5494483 1.5983041 1.6046133 1.6554031 1.7057360 1.7311399 1.7845527 1.8299214 1.8792313 1.9263468 1.9487077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.24000 0.46000 5412 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848334 -3.3843741 -3.3806991 -3.3802455 -3.3762253 -3.3761279 -2.0033422 -2.0033390 -2.0031976 -2.0031587 -2.0029754 -2.0029512 -2.0023098 -2.0022840 -2.0021608 -2.0020808 -1.4538376 -0.4227937 -0.3788204 -0.3696914 -0.2188576 -0.2067064 0.2130745 0.2208944 0.3237411 0.3287705 0.3464242 0.3621083 0.3985817 0.4087701 0.4285919 0.4524311 0.4606829 0.4696598 0.5354248 0.5589576 0.6029409 0.6099418 0.7999247 0.8404915 0.8618158 0.9218047 0.9815883 1.0156646 1.0631633 1.1000409 1.1307814 1.1435397 1.1545409 1.2061574 1.2099660 1.2172246 1.2381372 1.2658372 1.2847453 1.3154234 1.3279504 1.3973769 1.5035032 1.5164130 1.5327472 1.6192817 1.6579603 1.6930402 1.7287743 1.7623182 1.8079242 1.8686593 1.8952865 1.9757867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2114.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.26000 0.46000 5413 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848622 -3.3846464 -3.3804354 -3.3802219 -3.3761991 -3.3761534 -2.0033626 -2.0033473 -2.0031923 -2.0031667 -2.0029639 -2.0029280 -2.0023103 -2.0022997 -2.0021656 -2.0020847 -1.4534958 -0.4215796 -0.3821343 -0.3686575 -0.2155086 -0.2078124 0.2115824 0.2157936 0.3255449 0.3278369 0.3475331 0.3663209 0.3974954 0.4072768 0.4254905 0.4500290 0.4627312 0.4701015 0.5285415 0.5515531 0.5977610 0.6052039 0.8119795 0.8374225 0.8563661 0.9335592 0.9854953 1.0127994 1.0837600 1.1022697 1.1256379 1.1419194 1.1572959 1.2083174 1.2093741 1.2187698 1.2539003 1.2684234 1.2882584 1.3118083 1.3233026 1.4094440 1.5064569 1.5211354 1.5555873 1.6120769 1.6710648 1.6854882 1.7113390 1.7637131 1.8082991 1.8733496 1.8943376 1.9812170 1.9937338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.46000 5414 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848880 -3.3848876 -3.3802010 -3.3802009 -3.3761760 -3.3761756 -2.0033675 -2.0033554 -2.0031878 -2.0031745 -2.0029512 -2.0029192 -2.0023342 -2.0022989 -2.0021837 -2.0020839 -1.4531936 -0.4199282 -0.3855071 -0.3678644 -0.2127261 -0.2085812 0.2096912 0.2120657 0.3254763 0.3284927 0.3481387 0.3703047 0.3962953 0.4064849 0.4228354 0.4479806 0.4644756 0.4708947 0.5224398 0.5446055 0.5928717 0.6003582 0.8221823 0.8368318 0.8544597 0.9458461 0.9864417 1.0044621 1.1012648 1.1034732 1.1269270 1.1386298 1.1648235 1.2075291 1.2097972 1.2200205 1.2620060 1.2756097 1.2951925 1.3000066 1.3278174 1.4223759 1.5013952 1.5200602 1.5720222 1.6087777 1.6775621 1.6949946 1.6990126 1.7688179 1.8083996 1.8763845 1.8940735 1.9753286 1.9857368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.46000 5415 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850963 -3.3849100 -3.3801826 -3.3800002 -3.3761949 -3.3761560 -2.0033757 -2.0033602 -2.0031910 -2.0031794 -2.0029559 -2.0029246 -2.0023484 -2.0023124 -2.0021891 -2.0020922 -1.4529352 -0.4178922 -0.3889120 -0.3672790 -0.2117614 -0.2077969 0.2066223 0.2104561 0.3242682 0.3303578 0.3481146 0.3737760 0.3952504 0.4063112 0.4205866 0.4463814 0.4650854 0.4724218 0.5174215 0.5385708 0.5876357 0.5960497 0.8276817 0.8394584 0.8580031 0.9566984 0.9859005 0.9918671 1.1004787 1.1146885 1.1328809 1.1444655 1.1710023 1.2052070 1.2101538 1.2204235 1.2608059 1.2802267 1.2928957 1.3077393 1.3354034 1.4341613 1.4891952 1.5165841 1.5707331 1.6167611 1.6831880 1.6931183 1.7155147 1.7762104 1.8094488 1.8744885 1.8946199 1.9551375 1.9842555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 939.834 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.32000 0.46000 5416 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852666 -3.3849284 -3.3801688 -3.3798353 -3.3762102 -3.3761392 -2.0033787 -2.0033711 -2.0031889 -2.0031738 -2.0029556 -2.0029373 -2.0023630 -2.0023388 -2.0021903 -2.0020985 -1.4527242 -0.4155342 -0.3923159 -0.3668651 -0.2123558 -0.2057516 0.2037678 0.2095476 0.3231546 0.3323975 0.3474838 0.3765115 0.3944604 0.4067755 0.4186509 0.4452819 0.4645666 0.4743413 0.5137760 0.5336855 0.5818358 0.5928707 0.8291433 0.8440820 0.8666968 0.9612506 0.9807310 0.9849522 1.0969682 1.1213552 1.1447971 1.1552026 1.1757683 1.2020141 1.2096735 1.2194430 1.2574267 1.2681713 1.3001616 1.3243242 1.3458023 1.4421982 1.4731391 1.5113420 1.5596532 1.6309738 1.6760377 1.7148687 1.7318380 1.7851052 1.8118596 1.8687609 1.8915877 1.9387819 1.9768788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.34000 0.46000 5417 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853969 -3.3849420 -3.3801575 -3.3797102 -3.3762221 -3.3761263 -2.0033843 -2.0033635 -2.0031853 -2.0031723 -2.0029545 -2.0029308 -2.0023801 -2.0023421 -2.0021926 -2.0020895 -1.4525634 -0.4129379 -0.3956645 -0.3665887 -0.2131202 -0.2038664 0.2016066 0.2088553 0.3223037 0.3345035 0.3463549 0.3784174 0.3939067 0.4078446 0.4169096 0.4446812 0.4634473 0.4759679 0.5116535 0.5300123 0.5761588 0.5907422 0.8290740 0.8501275 0.8771035 0.9517911 0.9802148 0.9837160 1.0944628 1.1280181 1.1563608 1.1653471 1.1798444 1.1990833 1.2089688 1.2162348 1.2536144 1.2560153 1.3056216 1.3440327 1.3586954 1.4434079 1.4556973 1.5060312 1.5491545 1.6438133 1.6733465 1.7356910 1.7497294 1.7934533 1.8140309 1.8617304 1.8821170 1.9294778 1.9673170 1.9943155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.36000 0.46000 5418 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849511 -3.3801503 -3.3796248 -3.3762299 -3.3761174 -2.0033812 -2.0033738 -2.0031845 -2.0031662 -2.0029598 -2.0029356 -2.0023966 -2.0023357 -2.0021923 -2.0020813 -1.4524550 -0.4102531 -0.3988344 -0.3664216 -0.2137112 -0.2025115 0.2001844 0.2083520 0.3217415 0.3365442 0.3449294 0.3795502 0.3935589 0.4093313 0.4152691 0.4444840 0.4622349 0.4770109 0.5108388 0.5275235 0.5716010 0.5894329 0.8286536 0.8565895 0.8866835 0.9383393 0.9814111 0.9833122 1.0937769 1.1362787 1.1613924 1.1717523 1.1856013 1.1986614 1.2076706 1.2113490 1.2458402 1.2510194 1.3088085 1.3647713 1.3722344 1.4328109 1.4423716 1.5024394 1.5422309 1.6530492 1.6736935 1.7515480 1.7686510 1.7975432 1.8145148 1.8547703 1.8748972 1.9220998 1.9599849 1.9797814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.46000 5419 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849563 -3.3801469 -3.3795821 -3.3762342 -3.3761135 -2.0033865 -2.0033829 -2.0031943 -2.0031711 -2.0029708 -2.0029365 -2.0023987 -2.0023396 -2.0021962 -2.0020829 -1.4524004 -0.4079828 -0.4013422 -0.3663434 -0.2140268 -0.2018093 0.1994824 0.2080810 0.3214630 0.3380965 0.3436753 0.3800585 0.3933909 0.4107904 0.4138351 0.4444805 0.4614365 0.4774731 0.5107221 0.5262433 0.5690483 0.5887996 0.8283587 0.8610835 0.8932935 0.9287059 0.9809261 0.9837942 1.0939517 1.1458836 1.1557291 1.1765406 1.1914435 1.2004667 1.2042379 1.2079785 1.2397819 1.2494109 1.3101113 1.3806761 1.3857673 1.4152241 1.4349827 1.5007449 1.5391251 1.6575961 1.6750323 1.7651294 1.7749661 1.8022889 1.8111471 1.8494525 1.8746884 1.9152983 1.9561789 1.9704961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.46000 5420 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844507 -3.3844109 -3.3805959 -3.3805567 -3.3766057 -3.3757745 -2.0033049 -2.0032276 -2.0032166 -2.0031673 -2.0031383 -2.0030691 -2.0023199 -2.0022742 -2.0022102 -2.0021500 -1.4588096 -0.4009562 -0.3931486 -0.3548520 -0.2647111 -0.1959124 0.2369948 0.2697209 0.3107190 0.3152528 0.3351491 0.3664592 0.3696272 0.4486702 0.4690098 0.4804360 0.4862453 0.4868514 0.5843122 0.5883965 0.6578038 0.6939852 0.7316162 0.8151200 0.8723754 0.8958978 0.9201905 0.9606073 1.0175231 1.0521319 1.0808776 1.1243767 1.1297754 1.1585085 1.1699799 1.1833152 1.2028167 1.2556773 1.2703929 1.2758341 1.3136668 1.3553409 1.3830357 1.4578786 1.5604283 1.5838859 1.6555030 1.6714333 1.7091168 1.7494097 1.8291595 1.8598266 1.9035592 1.9277781 1.9773880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.46000 5421 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846363 -3.3844077 -3.3805953 -3.3803695 -3.3766259 -3.3757546 -2.0032907 -2.0032186 -2.0032065 -2.0031696 -2.0031395 -2.0030672 -2.0023125 -2.0022712 -2.0021913 -2.0021445 -1.4590887 -0.4011899 -0.3900638 -0.3556140 -0.2680780 -0.1950976 0.2340144 0.2730093 0.3101252 0.3140237 0.3401223 0.3659063 0.3698810 0.4500075 0.4690564 0.4831139 0.4886120 0.4908715 0.5789155 0.5931071 0.6570056 0.6961371 0.7270510 0.8186222 0.8658099 0.9022958 0.9232610 0.9691663 1.0024051 1.0456678 1.0792444 1.1219893 1.1277544 1.1585215 1.1751475 1.1791151 1.1944649 1.2523332 1.2703863 1.2749107 1.3177287 1.3628991 1.3822962 1.4535373 1.5581036 1.5953277 1.6520640 1.6770210 1.7011953 1.7342873 1.8156003 1.8551593 1.8934652 1.9282169 1.9656642 1.9981976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.82000 0.46000 5422 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848023 -3.3843906 -3.3806092 -3.3802023 -3.3766428 -3.3757388 -2.0032841 -2.0032200 -2.0031993 -2.0031715 -2.0031397 -2.0030629 -2.0023033 -2.0022823 -2.0021977 -2.0021440 -1.4593182 -0.4022400 -0.3857834 -0.3570233 -0.2709644 -0.1943929 0.2313524 0.2757300 0.3097034 0.3130558 0.3442512 0.3638019 0.3722096 0.4514000 0.4684676 0.4853723 0.4904845 0.4950825 0.5728055 0.5989304 0.6538739 0.6964210 0.7245898 0.8238035 0.8595708 0.9099881 0.9287113 0.9729510 0.9925185 1.0322986 1.0800978 1.1233864 1.1267738 1.1556766 1.1715307 1.1766103 1.1957496 1.2482951 1.2685179 1.2761526 1.3190141 1.3631886 1.3956836 1.4483149 1.5565434 1.5997495 1.6416008 1.6868594 1.6957824 1.7273812 1.8032890 1.8416476 1.8942489 1.9248448 1.9531550 1.9981676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 877.653 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.84000 0.46000 5423 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849305 -3.3843775 -3.3806204 -3.3800740 -3.3766558 -3.3757269 -2.0032806 -2.0032296 -2.0031962 -2.0031701 -2.0031460 -2.0030934 -2.0022972 -2.0022817 -2.0022003 -2.0021498 -1.4594939 -0.4032532 -0.3813044 -0.3590312 -0.2732470 -0.1938323 0.2292284 0.2777695 0.3094507 0.3123101 0.3473955 0.3619777 0.3745718 0.4528364 0.4675130 0.4871352 0.4921647 0.4987799 0.5667721 0.6058261 0.6481202 0.6962084 0.7239366 0.8257792 0.8596072 0.9176876 0.9350406 0.9647570 0.9907948 1.0222133 1.0788611 1.1172622 1.1347827 1.1552117 1.1672455 1.1739423 1.1970190 1.2442515 1.2667405 1.2775021 1.3187948 1.3602154 1.4132148 1.4471507 1.5545950 1.5995468 1.6301583 1.6734953 1.7095426 1.7292355 1.7929059 1.8313127 1.8961297 1.9156761 1.9469347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.46000 5424 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850170 -3.3843687 -3.3806279 -3.3799870 -3.3766644 -3.3757189 -2.0032648 -2.0032283 -2.0032009 -2.0031826 -2.0031418 -2.0030963 -2.0022872 -2.0022763 -2.0021978 -2.0021471 -1.4596128 -0.4039923 -0.3771490 -0.3614311 -0.2748256 -0.1934429 0.2277609 0.2791135 0.3093583 0.3117589 0.3495356 0.3606291 0.3764512 0.4541456 0.4664976 0.4883454 0.4934560 0.5016592 0.5618189 0.6136692 0.6403381 0.6962498 0.7241425 0.8238500 0.8653478 0.9246507 0.9423391 0.9540546 0.9815929 1.0242048 1.0755303 1.1096407 1.1434462 1.1587421 1.1631885 1.1733465 1.1945613 1.2413099 1.2656299 1.2786712 1.3182774 1.3576403 1.4209825 1.4581621 1.5499116 1.5985059 1.6191410 1.6616485 1.7174051 1.7356923 1.7852900 1.8297682 1.8881043 1.9127288 1.9448104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.46000 5425 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850598 -3.3843634 -3.3806314 -3.3799431 -3.3766684 -3.3757145 -2.0032614 -2.0032155 -2.0031924 -2.0031698 -2.0031312 -2.0030810 -2.0022914 -2.0022718 -2.0021847 -2.0021358 -1.4596728 -0.4043762 -0.3741693 -0.3635048 -0.2756318 -0.1932433 0.2270143 0.2797829 0.3093581 0.3114474 0.3506442 0.3598855 0.3774917 0.4549878 0.4658079 0.4889656 0.4941650 0.5032881 0.5589755 0.6221589 0.6316315 0.6964150 0.7244408 0.8218612 0.8705082 0.9294402 0.9466106 0.9510118 0.9688819 1.0299869 1.0717638 1.1050699 1.1486711 1.1597642 1.1629753 1.1773000 1.1886515 1.2404034 1.2651839 1.2795439 1.3181230 1.3563693 1.4214834 1.4725252 1.5430955 1.6015373 1.6091307 1.6555459 1.7208182 1.7398436 1.7813458 1.8344842 1.8769830 1.9145407 1.9439340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.24000 0.48000 5426 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847315 -3.3845012 -3.3805744 -3.3803461 -3.3762010 -3.3761525 -2.0033534 -2.0033396 -2.0031947 -2.0031640 -2.0029685 -2.0029380 -2.0022953 -2.0022850 -2.0021568 -2.0020863 -1.4537809 -0.4233929 -0.3786063 -0.3693925 -0.2178505 -0.2074045 0.2143869 0.2184854 0.3250001 0.3279063 0.3466251 0.3626209 0.3990953 0.4078657 0.4282669 0.4521217 0.4616066 0.4685300 0.5339076 0.5580440 0.6033122 0.6086324 0.8003783 0.8399465 0.8611955 0.9239426 0.9830576 1.0215110 1.0732484 1.0943464 1.1257713 1.1400615 1.1506832 1.2080570 1.2107819 1.2159499 1.2397149 1.2639180 1.2843396 1.3158443 1.3277221 1.3978121 1.5145481 1.5203496 1.5504348 1.6142409 1.6612949 1.6804748 1.7117397 1.7592802 1.8045890 1.8727958 1.8909475 1.9863579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.26000 0.48000 5427 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847587 -3.3847583 -3.3803245 -3.3803240 -3.3761766 -3.3761763 -2.0033637 -2.0033609 -2.0031880 -2.0031786 -2.0029451 -2.0029220 -2.0023008 -2.0022863 -2.0021624 -2.0020839 -1.4534769 -0.4217702 -0.3820574 -0.3685769 -0.2151191 -0.2081004 0.2131218 0.2141287 0.3264241 0.3268720 0.3475925 0.3664829 0.3976545 0.4069479 0.4253716 0.4500949 0.4633472 0.4695239 0.5277634 0.5509248 0.5980721 0.6045381 0.8122073 0.8372763 0.8562781 0.9353917 0.9873685 1.0138802 1.0914681 1.0955267 1.1242889 1.1376407 1.1579003 1.2091402 1.2094981 1.2182598 1.2553889 1.2668691 1.2879569 1.3115372 1.3232608 1.4102166 1.5116775 1.5220729 1.5641138 1.6106431 1.6656269 1.6947634 1.6962795 1.7623239 1.8064977 1.8760564 1.8918667 1.9842672 1.9936457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1001.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.52000 0.28000 0.48000 5428 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849844 -3.3847826 -3.3803050 -3.3801065 -3.3761973 -3.3761552 -2.0033710 -2.0033651 -2.0031927 -2.0031811 -2.0029608 -2.0029287 -2.0023498 -2.0023163 -2.0021886 -2.0020943 -1.4532124 -0.4197242 -0.3855847 -0.3679763 -0.2136340 -0.2077760 0.2096521 0.2128193 0.3250081 0.3287326 0.3479452 0.3699342 0.3963012 0.4066503 0.4228647 0.4483549 0.4640665 0.4712858 0.5226696 0.5447164 0.5924760 0.6007424 0.8222734 0.8370491 0.8548732 0.9461190 0.9882094 1.0018121 1.0929481 1.1085253 1.1257868 1.1433674 1.1643977 1.2070557 1.2094366 1.2198661 1.2625056 1.2746662 1.2934029 1.3006098 1.3277269 1.4223205 1.4993821 1.5205412 1.5636638 1.6139496 1.6788387 1.6865113 1.7139096 1.7681204 1.8087208 1.8760527 1.8937151 1.9663371 1.9882290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.48000 5429 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851742 -3.3848027 -3.3802886 -3.3799231 -3.3762146 -3.3761367 -2.0033801 -2.0033684 -2.0031906 -2.0031759 -2.0029575 -2.0029368 -2.0023527 -2.0023200 -2.0021896 -2.0020928 -1.4529909 -0.4173147 -0.3891524 -0.3675527 -0.2136536 -0.2062069 0.2064436 0.2120700 0.3237219 0.3307773 0.3476389 0.3727765 0.3952103 0.4069482 0.4207013 0.4469599 0.4637810 0.4734158 0.5188839 0.5397755 0.5863183 0.5976275 0.8281538 0.8398271 0.8584568 0.9534362 0.9838065 0.9915552 1.0923094 1.1156869 1.1356219 1.1546780 1.1696652 1.2039582 1.2089378 1.2203268 1.2609735 1.2778072 1.2926833 1.3087051 1.3357410 1.4318838 1.4822473 1.5162008 1.5529275 1.6247353 1.6733304 1.7102448 1.7294947 1.7764012 1.8126023 1.8721910 1.8935620 1.9482325 1.9789256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.32000 0.48000 5430 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853244 -3.3848186 -3.3802757 -3.3797780 -3.3762285 -3.3761215 -2.0033826 -2.0033701 -2.0031879 -2.0031756 -2.0029647 -2.0029344 -2.0023786 -2.0023193 -2.0021945 -2.0020929 -1.4528156 -0.4146195 -0.3927115 -0.3672688 -0.2142663 -0.2043422 0.2039799 0.2113963 0.3226893 0.3329937 0.3467204 0.3748829 0.3943988 0.4078462 0.4187680 0.4459308 0.4629492 0.4752427 0.5165310 0.5362554 0.5799684 0.5953002 0.8300187 0.8447505 0.8666763 0.9516475 0.9769617 0.9878587 1.0924538 1.1206425 1.1488573 1.1657662 1.1741888 1.2008329 1.2080413 1.2189262 1.2577750 1.2656382 1.2999000 1.3256442 1.3464860 1.4360568 1.4627975 1.5103837 1.5415743 1.6362966 1.6713411 1.7370461 1.7431516 1.7860632 1.8170285 1.8657733 1.8861551 1.9384014 1.9668047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.34000 0.48000 5431 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854336 -3.3848302 -3.3802666 -3.3796722 -3.3762388 -3.3761107 -2.0033841 -2.0033708 -2.0031906 -2.0031775 -2.0029639 -2.0029393 -2.0023809 -2.0023226 -2.0021931 -2.0020887 -1.4526887 -0.4117588 -0.3961674 -0.3670919 -0.2148935 -0.2027937 0.2022617 0.2108243 0.3219455 0.3353312 0.3452977 0.3762608 0.3938406 0.4092594 0.4169398 0.4452610 0.4619672 0.4764498 0.5154440 0.5341238 0.5742363 0.5937001 0.8302206 0.8506288 0.8766034 0.9401689 0.9756425 0.9855530 1.0938111 1.1276842 1.1591249 1.1706015 1.1811463 1.2001002 1.2068266 1.2149769 1.2532135 1.2552086 1.3045957 1.3457702 1.3593943 1.4325954 1.4426627 1.5059711 1.5330831 1.6456576 1.6735344 1.7518442 1.7651202 1.7938020 1.8194197 1.8576921 1.8781704 1.9315879 1.9592402 1.9915627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.48000 5432 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848373 -3.3802611 -3.3796080 -3.3762443 -3.3761042 -2.0033802 -2.0033748 -2.0031927 -2.0031710 -2.0029719 -2.0029383 -2.0023937 -2.0023386 -2.0021953 -2.0020833 -1.4526119 -0.4090237 -0.3992508 -0.3669965 -0.2153254 -0.2017975 0.2012554 0.2104298 0.3215002 0.3375865 0.3435944 0.3770093 0.3935129 0.4109612 0.4151522 0.4449067 0.4611816 0.4770711 0.5151513 0.5331360 0.5701283 0.5927649 0.8300345 0.8558298 0.8856232 0.9280180 0.9745861 0.9846622 1.0953309 1.1374232 1.1584255 1.1736233 1.1885919 1.2025543 1.2062321 1.2090175 1.2451261 1.2524267 1.3071087 1.3654632 1.3728360 1.4188150 1.4279468 1.5039250 1.5280709 1.6513677 1.6773485 1.7622333 1.7807507 1.7988877 1.8183352 1.8510843 1.8768047 1.9230583 1.9582378 1.9773584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.48000 5433 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855223 -3.3848397 -3.3802596 -3.3795874 -3.3762466 -3.3761021 -2.0033908 -2.0033847 -2.0031946 -2.0031707 -2.0029759 -2.0029453 -2.0023960 -2.0023513 -2.0021986 -2.0020881 -1.4525862 -0.4075629 -0.4008262 -0.3669665 -0.2154775 -0.2014556 0.2009246 0.2102885 0.3213508 0.3388666 0.3424996 0.3772400 0.3934014 0.4122253 0.4138925 0.4447975 0.4608814 0.4772417 0.5151260 0.5328804 0.5686125 0.5924548 0.8299322 0.8579914 0.8899571 0.9222965 0.9738635 0.9845563 1.0959314 1.1473946 1.1499821 1.1756598 1.1934098 1.2024771 1.2053980 1.2066093 1.2417693 1.2515367 1.3077871 1.3745346 1.3837379 1.4054521 1.4225755 1.5033812 1.5265050 1.6532102 1.6792279 1.7698940 1.7785170 1.8097051 1.8117199 1.8491653 1.8777681 1.9186454 1.9589843 1.9708609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.48000 5434 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843512 -3.3843055 -3.3807042 -3.3806591 -3.3765825 -3.3757961 -2.0033092 -2.0032339 -2.0032183 -2.0031612 -2.0031373 -2.0030668 -2.0023215 -2.0022773 -2.0022100 -2.0021491 -1.4585035 -0.4030973 -0.3938130 -0.3544060 -0.2604764 -0.1971485 0.2402250 0.2653034 0.3113929 0.3169749 0.3303429 0.3644318 0.3722344 0.4471561 0.4685207 0.4774998 0.4822515 0.4853686 0.5850660 0.5892595 0.6553161 0.6914441 0.7353505 0.8142859 0.8735368 0.8918898 0.9168998 0.9505704 1.0323845 1.0531697 1.0930703 1.1309525 1.1364030 1.1545670 1.1662690 1.1879595 1.2158139 1.2579630 1.2674057 1.2782832 1.3099876 1.3502999 1.3911883 1.4554037 1.5579605 1.5634953 1.6506236 1.6722620 1.7171694 1.7687239 1.8442453 1.8595245 1.9198155 1.9309859 1.9834272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 813.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.48000 5435 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843033 -3.3807031 -3.3804574 -3.3766049 -3.3757753 -2.0033046 -2.0032278 -2.0032172 -2.0031742 -2.0031399 -2.0030661 -2.0023142 -2.0022809 -2.0022133 -2.0021499 -1.4587905 -0.4010638 -0.3931838 -0.3551716 -0.2637289 -0.1963607 0.2376323 0.2688733 0.3106871 0.3156962 0.3346069 0.3666759 0.3695954 0.4485182 0.4691516 0.4803813 0.4856706 0.4879193 0.5838728 0.5888086 0.6555750 0.6934245 0.7310446 0.8163250 0.8696780 0.8941586 0.9202494 0.9600467 1.0188755 1.0518112 1.0852637 1.1258552 1.1358233 1.1561513 1.1739975 1.1832990 1.2022032 1.2553694 1.2682661 1.2767585 1.3141883 1.3588442 1.3864274 1.4515291 1.5546344 1.5801646 1.6508494 1.6754161 1.7080472 1.7523914 1.8320162 1.8582446 1.9021546 1.9308306 1.9700438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.80000 0.48000 5436 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847362 -3.3842844 -3.3807183 -3.3802712 -3.3766236 -3.3757577 -2.0032951 -2.0032263 -2.0032076 -2.0031727 -2.0031360 -2.0030626 -2.0023124 -2.0022864 -2.0022146 -2.0021496 -1.4590326 -0.4012625 -0.3898842 -0.3565787 -0.2665954 -0.1956511 0.2351315 0.2719809 0.3101881 0.3145761 0.3384482 0.3662228 0.3701510 0.4499728 0.4690317 0.4828902 0.4875766 0.4917290 0.5775561 0.5937498 0.6537463 0.6935105 0.7280030 0.8214725 0.8620793 0.9011457 0.9262288 0.9692476 1.0055691 1.0410602 1.0841152 1.1252215 1.1350968 1.1544298 1.1734332 1.1810900 1.1971282 1.2516858 1.2679444 1.2773793 1.3159129 1.3644797 1.3923951 1.4461800 1.5522124 1.5900550 1.6459965 1.6870935 1.6988987 1.7420956 1.8185753 1.8473508 1.8962152 1.9290228 1.9538939 1.9974231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.48000 5437 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848843 -3.3842694 -3.3807310 -3.3801231 -3.3766383 -3.3757440 -2.0032948 -2.0032361 -2.0032000 -2.0031731 -2.0031452 -2.0030722 -2.0023190 -2.0022810 -2.0022014 -2.0021557 -1.4592255 -0.4021595 -0.3855578 -0.3585988 -0.2689585 -0.1950564 0.2330098 0.2744328 0.3099190 0.3135914 0.3416394 0.3642233 0.3725766 0.4515499 0.4683584 0.4849368 0.4890775 0.4953779 0.5710730 0.5998933 0.6491909 0.6930813 0.7265005 0.8250074 0.8593317 0.9091719 0.9327034 0.9725244 0.9978564 1.0263954 1.0837987 1.1276641 1.1335138 1.1539449 1.1677853 1.1784806 1.1979334 1.2477183 1.2666937 1.2788524 1.3161511 1.3627903 1.4084053 1.4434090 1.5499693 1.5946703 1.6377252 1.6798395 1.7108333 1.7382496 1.8045564 1.8353862 1.8981330 1.9189674 1.9437635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.48000 5438 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849915 -3.3842580 -3.3807404 -3.3800153 -3.3766488 -3.3757330 -2.0032786 -2.0032288 -2.0031901 -2.0031664 -2.0031420 -2.0030881 -2.0022968 -2.0022696 -2.0021991 -2.0021389 -1.4593659 -0.4029839 -0.3811785 -0.3610974 -0.2707188 -0.1946080 0.2314188 0.2761762 0.3098994 0.3127203 0.3440620 0.3625864 0.3747234 0.4531415 0.4673879 0.4864498 0.4903339 0.4983467 0.5653597 0.6071672 0.6421183 0.6930691 0.7260628 0.8238432 0.8638792 0.9171508 0.9393438 0.9663331 0.9914594 1.0210890 1.0803314 1.1215638 1.1408607 1.1568956 1.1634639 1.1761580 1.1970758 1.2443935 1.2656686 1.2806793 1.3154240 1.3598962 1.4178171 1.4527772 1.5455604 1.5972218 1.6286217 1.6662142 1.7264604 1.7399032 1.7908902 1.8322111 1.8993343 1.9029603 1.9411962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.48000 5439 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850567 -3.3842512 -3.3807461 -3.3799502 -3.3766555 -3.3757270 -2.0032754 -2.0032185 -2.0032005 -2.0031820 -2.0031450 -2.0030864 -2.0022949 -2.0022751 -2.0021872 -2.0021369 -1.4594511 -0.4035238 -0.3774327 -0.3636502 -0.2718040 -0.1943293 0.2304387 0.2772097 0.3100743 0.3120048 0.3455983 0.3615045 0.3761707 0.4544275 0.4664772 0.4873788 0.4911863 0.5003241 0.5613783 0.6154039 0.6334978 0.6933822 0.7260628 0.8211912 0.8704362 0.9236109 0.9467435 0.9592416 0.9776910 1.0276747 1.0741758 1.1161300 1.1479713 1.1585985 1.1636477 1.1760805 1.1919989 1.2425215 1.2650495 1.2817713 1.3150506 1.3577298 1.4180964 1.4714051 1.5376862 1.6009965 1.6187804 1.6564357 1.7340047 1.7453533 1.7803649 1.8385283 1.8828944 1.9029132 1.9403849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1082.317 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.88000 0.48000 5440 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850779 -3.3842489 -3.3807479 -3.3799284 -3.3766572 -3.3757247 -2.0032681 -2.0032184 -2.0031943 -2.0031797 -2.0031310 -2.0030817 -2.0022994 -2.0022791 -2.0021880 -2.0021383 -1.4594796 -0.4037095 -0.3757147 -0.3649617 -0.2721703 -0.1942347 0.2301074 0.2775554 0.3102196 0.3116775 0.3461329 0.3611212 0.3766823 0.4549487 0.4660876 0.4876901 0.4914970 0.5010280 0.5599434 0.6239555 0.6247318 0.6935604 0.7261029 0.8200396 0.8733597 0.9261642 0.9516577 0.9578917 0.9679520 1.0321900 1.0704338 1.1142506 1.1522878 1.1548880 1.1667674 1.1788468 1.1871495 1.2420601 1.2647334 1.2824406 1.3147085 1.3569695 1.4175689 1.4815997 1.5320347 1.6059840 1.6112409 1.6531877 1.7359483 1.7484274 1.7761917 1.8455451 1.8724988 1.9034058 1.9402158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.24000 0.50000 5441 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846207 -3.3846202 -3.3804568 -3.3804561 -3.3761766 -3.3761762 -2.0033548 -2.0033447 -2.0031931 -2.0031544 -2.0029460 -2.0029345 -2.0022968 -2.0022816 -2.0021333 -2.0020857 -1.4537619 -0.4235935 -0.3785340 -0.3692917 -0.2174842 -0.2076678 0.2155685 0.2169375 0.3256315 0.3273972 0.3467011 0.3628009 0.3992665 0.4075607 0.4281567 0.4520186 0.4620530 0.4680234 0.5333890 0.5577283 0.6035458 0.6080975 0.8005411 0.8397643 0.8609827 0.9246883 0.9834711 1.0236275 1.0794298 1.0902711 1.1242227 1.1370438 1.1505832 1.2086561 1.2110126 1.2155079 1.2404440 1.2632739 1.2842733 1.3160759 1.3276911 1.3979430 1.5195177 1.5207858 1.5577736 1.6135634 1.6540535 1.6934573 1.6940353 1.7586114 1.8036749 1.8746838 1.8890710 1.9910834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 783.246 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.26000 0.50000 5442 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848622 -3.3846461 -3.3804354 -3.3802220 -3.3761996 -3.3761534 -2.0033626 -2.0033537 -2.0031901 -2.0031799 -2.0029613 -2.0029249 -2.0023110 -2.0022994 -2.0021727 -2.0020856 -1.4534957 -0.4215674 -0.3821324 -0.3686845 -0.2157234 -0.2075943 0.2124277 0.2153372 0.3253960 0.3277469 0.3474646 0.3662097 0.3975901 0.4071579 0.4254448 0.4503114 0.4629148 0.4699851 0.5281779 0.5511547 0.5977579 0.6049798 0.8119931 0.8375587 0.8566549 0.9350681 0.9871061 1.0124905 1.0834949 1.1017876 1.1234226 1.1419985 1.1575231 1.2083276 1.2093795 1.2183673 1.2559841 1.2661032 1.2879029 1.3110055 1.3232058 1.4101337 1.5077608 1.5226573 1.5564213 1.6132882 1.6701074 1.6831869 1.7129550 1.7622751 1.8071594 1.8754777 1.8921928 1.9768711 1.9951246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.28000 0.50000 5443 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850708 -3.3846682 -3.3804173 -3.3800209 -3.3762186 -3.3761341 -2.0033755 -2.0033644 -2.0031916 -2.0031767 -2.0029586 -2.0029405 -2.0023327 -2.0023148 -2.0021811 -2.0020931 -1.4532684 -0.4191381 -0.3858168 -0.3682609 -0.2152659 -0.2064383 0.2090140 0.2147271 0.3241118 0.3294634 0.3475679 0.3691009 0.3961578 0.4073159 0.4230653 0.4488049 0.4628805 0.4723393 0.5242193 0.5458952 0.5914374 0.6021733 0.8218264 0.8377574 0.8556957 0.9432939 0.9851386 1.0004673 1.0840557 1.1135975 1.1271266 1.1533417 1.1631872 1.2056634 1.2083773 1.2201804 1.2634127 1.2736974 1.2913622 1.3019444 1.3282469 1.4208375 1.4903647 1.5197621 1.5460712 1.6204560 1.6687962 1.7040902 1.7293809 1.7690132 1.8122923 1.8731428 1.8948940 1.9573216 1.9834113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.30000 0.50000 5444 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852411 -3.3846862 -3.3804025 -3.3798558 -3.3762344 -3.3761173 -2.0033781 -2.0033677 -2.0031964 -2.0031835 -2.0029594 -2.0029402 -2.0023474 -2.0023125 -2.0021816 -2.0020935 -1.4530828 -0.4163780 -0.3895398 -0.3679806 -0.2156401 -0.2047100 0.2062968 0.2141367 0.3229517 0.3315439 0.3470062 0.3713460 0.3950402 0.4080451 0.4209501 0.4475303 0.4623481 0.4744063 0.5216350 0.5422469 0.5847075 0.5998445 0.8281096 0.8405907 0.8592287 0.9460628 0.9774060 0.9930657 1.0870629 1.1175376 1.1399161 1.1657417 1.1677058 1.2025717 1.2071619 1.2202553 1.2616815 1.2754215 1.2918719 1.3103686 1.3364404 1.4273744 1.4701335 1.5132498 1.5351099 1.6301358 1.6671678 1.7333026 1.7420717 1.7781963 1.8189554 1.8676708 1.8917849 1.9453849 1.9677917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1104.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.32000 0.50000 5445 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853713 -3.3847001 -3.3803920 -3.3797308 -3.3762467 -3.3761046 -2.0033843 -2.0033791 -2.0031974 -2.0031818 -2.0029830 -2.0029495 -2.0023795 -2.0023244 -2.0021976 -2.0020991 -1.4529415 -0.4133907 -0.3932235 -0.3678067 -0.2162390 -0.2030557 0.2043051 0.2135662 0.3220432 0.3338982 0.3458312 0.3729122 0.3942182 0.4093106 0.4189772 0.4465108 0.4616329 0.4758242 0.5202895 0.5403009 0.5780703 0.5980738 0.8305861 0.8453772 0.8669478 0.9396260 0.9717589 0.9885957 1.0920976 1.1215061 1.1527164 1.1702233 1.1759130 1.2009439 1.2056400 1.2183575 1.2584572 1.2633088 1.2990539 1.3272990 1.3472331 1.4270261 1.4484837 1.5072912 1.5262330 1.6388900 1.6705250 1.7507240 1.7619614 1.7875132 1.8243497 1.8594601 1.8842411 1.9409440 1.9558583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.50000 5446 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854586 -3.3847092 -3.3803837 -3.3796446 -3.3762544 -3.3760955 -2.0033819 -2.0033598 -2.0031909 -2.0031706 -2.0029792 -2.0029383 -2.0023788 -2.0022941 -2.0021940 -2.0020800 -1.4528463 -0.4103727 -0.3966914 -0.3677086 -0.2167501 -0.2018192 0.2030150 0.2130977 0.3214273 0.3364030 0.3441519 0.3738682 0.3936812 0.4109993 0.4170421 0.4457987 0.4609959 0.4766121 0.5197888 0.5398383 0.5724211 0.5968915 0.8311953 0.8505336 0.8763766 0.9277049 0.9690624 0.9859551 1.0969556 1.1290806 1.1585350 1.1715732 1.1841852 1.2024917 1.2059121 1.2139757 1.2517641 1.2566338 1.3033702 1.3471508 1.3604288 1.4194230 1.4271497 1.5051363 1.5195239 1.6451214 1.6770847 1.7586599 1.7817584 1.7948637 1.8261920 1.8524396 1.8809759 1.9318658 1.9574699 1.9903471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.36000 0.50000 5447 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855032 -3.3847138 -3.3803799 -3.3796025 -3.3762588 -3.3760912 -2.0033898 -2.0033829 -2.0031941 -2.0031768 -2.0029755 -2.0029475 -2.0023935 -2.0023010 -2.0021969 -2.0020820 -1.4527984 -0.4079487 -0.3993365 -0.3676652 -0.2170342 -0.2011664 0.2023842 0.2128291 0.3211155 0.3387122 0.3422705 0.3743078 0.3934112 0.4128657 0.4151236 0.4454223 0.4606211 0.4769175 0.5196676 0.5400921 0.5689948 0.5962990 0.8312659 0.8540120 0.8842047 0.9177073 0.9672364 0.9850053 1.0994279 1.1399545 1.1520193 1.1735417 1.1919312 1.2024519 1.2044353 1.2117607 1.2453513 1.2547599 1.3052275 1.3633096 1.3736803 1.4044459 1.4138603 1.5054479 1.5152585 1.6481364 1.6825254 1.7660032 1.7796582 1.8098584 1.8221019 1.8508566 1.8806282 1.9251701 1.9635204 1.9764254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.960 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.50000 5448 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842448 -3.3841931 -3.3808200 -3.3807696 -3.3765579 -3.3758194 -2.0033223 -2.0032392 -2.0032209 -2.0031710 -2.0031406 -2.0030696 -2.0023266 -2.0022895 -2.0022149 -2.0021486 -1.4581945 -0.4066775 -0.3927930 -0.3539556 -0.2565570 -0.1981947 0.2426833 0.2607308 0.3122132 0.3186073 0.3267532 0.3619546 0.3753299 0.4456252 0.4673438 0.4743948 0.4781818 0.4843537 0.5830154 0.5939836 0.6521105 0.6893354 0.7376756 0.8152809 0.8696246 0.8941076 0.9136942 0.9405595 1.0379378 1.0599058 1.1086742 1.1381391 1.1411925 1.1496244 1.1640869 1.1924108 1.2306403 1.2580836 1.2650833 1.2806071 1.3064182 1.3459898 1.4006988 1.4527359 1.5406842 1.5541278 1.6451217 1.6718202 1.7258274 1.7889979 1.8493180 1.8657473 1.9364524 1.9392537 1.9925972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.50000 5449 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844587 -3.3841918 -3.3808178 -3.3805536 -3.3765817 -3.3757968 -2.0033137 -2.0032337 -2.0032199 -2.0031687 -2.0031395 -2.0030674 -2.0023225 -2.0022842 -2.0022140 -2.0021511 -1.4584846 -0.4030062 -0.3940183 -0.3547175 -0.2596385 -0.1974597 0.2407040 0.2645145 0.3113832 0.3174268 0.3298955 0.3645845 0.3722044 0.4469582 0.4684650 0.4774531 0.4821166 0.4862117 0.5856322 0.5887123 0.6533127 0.6910356 0.7343908 0.8157158 0.8704601 0.8891292 0.9178682 0.9501438 1.0337809 1.0539278 1.0969416 1.1311001 1.1424795 1.1532471 1.1717740 1.1876181 1.2147547 1.2574383 1.2653133 1.2788921 1.3103361 1.3544810 1.3936641 1.4491215 1.5467137 1.5646943 1.6474297 1.6736352 1.7160435 1.7717815 1.8451811 1.8612222 1.9141501 1.9370030 1.9793030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.50000 5450 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846614 -3.3841717 -3.3808343 -3.3803490 -3.3766021 -3.3757775 -2.0032996 -2.0032311 -2.0032127 -2.0031692 -2.0031370 -2.0030658 -2.0023167 -2.0022797 -2.0022121 -2.0021485 -1.4587347 -0.4009974 -0.3930970 -0.3561148 -0.2624231 -0.1967713 0.2385270 0.2680206 0.3107658 0.3162415 0.3330836 0.3671918 0.3695693 0.4483957 0.4688459 0.4801923 0.4848108 0.4889809 0.5822441 0.5895381 0.6527294 0.6907658 0.7315643 0.8201169 0.8634841 0.8928836 0.9246924 0.9611253 1.0214894 1.0480340 1.0901396 1.1273700 1.1431174 1.1524376 1.1771198 1.1841817 1.2033775 1.2546404 1.2658240 1.2787703 1.3122581 1.3645091 1.3930144 1.4436048 1.5446913 1.5786093 1.6476891 1.6830342 1.7051721 1.7594320 1.8328296 1.8552470 1.8985143 1.9354253 1.9614361 1.9981848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.50000 5451 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3841544 -3.3808488 -3.3801814 -3.3766190 -3.3757619 -2.0033066 -2.0032354 -2.0032132 -2.0031711 -2.0031402 -2.0030693 -2.0023203 -2.0022827 -2.0022116 -2.0021549 -1.4589404 -0.4011288 -0.3896351 -0.3581314 -0.2648004 -0.1961667 0.2365456 0.2709257 0.3104044 0.3151116 0.3360044 0.3666727 0.3703870 0.4500197 0.4685811 0.4825077 0.4863625 0.4923186 0.5754286 0.5946953 0.6495310 0.6899068 0.7296873 0.8244772 0.8584015 0.9004023 0.9316068 0.9712509 1.0100564 1.0337310 1.0893144 1.1287361 1.1415572 1.1508112 1.1721032 1.1837081 1.1997705 1.2509436 1.2655691 1.2800497 1.3126384 1.3665126 1.4045108 1.4394017 1.5426930 1.5875446 1.6434679 1.6862325 1.7062717 1.7524908 1.8168911 1.8438267 1.8949023 1.9311121 1.9446055 1.9977382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 944.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.82000 0.50000 5452 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849568 -3.3841414 -3.3808601 -3.3800532 -3.3766318 -3.3757501 -2.0032999 -2.0032352 -2.0032089 -2.0031740 -2.0031490 -2.0030840 -2.0023083 -2.0022864 -2.0022175 -2.0021525 -1.4590980 -0.4018625 -0.3853199 -0.3606769 -0.2666723 -0.1956798 0.2349555 0.2731105 0.3103386 0.3140191 0.3384662 0.3647791 0.3727158 0.4517841 0.4678270 0.4843168 0.4874887 0.4952778 0.5691079 0.6011232 0.6434854 0.6896246 0.7287567 0.8240034 0.8611774 0.9089445 0.9380664 0.9750036 1.0022042 1.0206509 1.0865538 1.1321435 1.1376161 1.1524758 1.1679939 1.1808986 1.1988615 1.2473802 1.2648519 1.2818935 1.3118498 1.3637521 1.4148936 1.4458596 1.5393071 1.5934327 1.6370041 1.6724264 1.7247914 1.7501804 1.7992282 1.8378637 1.8938414 1.9169029 1.9385896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.84000 0.50000 5453 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850427 -3.3841319 -3.3808677 -3.3799667 -3.3766401 -3.3757415 -2.0032712 -2.0032205 -2.0031986 -2.0031819 -2.0031436 -2.0030916 -2.0022891 -2.0022802 -2.0022029 -2.0021358 -1.4592048 -0.4024967 -0.3811635 -0.3634847 -0.2679622 -0.1953387 0.2338568 0.2745537 0.3105789 0.3129852 0.3402815 0.3633732 0.3745018 0.4534522 0.4668603 0.4855608 0.4883275 0.4974406 0.5642032 0.6087074 0.6353681 0.6899876 0.7284026 0.8206497 0.8682378 0.9174378 0.9443216 0.9712041 0.9885596 1.0236528 1.0795013 1.1278154 1.1414670 1.1588012 1.1656171 1.1788627 1.1954405 1.2449248 1.2643183 1.2837458 1.3113996 1.3609080 1.4150239 1.4659425 1.5326845 1.5989758 1.6292561 1.6595406 1.7404566 1.7510381 1.7840053 1.8415083 1.8909120 1.8992041 1.9381475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.50000 5454 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850866 -3.3841272 -3.3808716 -3.3799239 -3.3766446 -3.3757368 -2.0032822 -2.0032210 -2.0031986 -2.0031840 -2.0031458 -2.0030849 -2.0023023 -2.0022814 -2.0021899 -2.0021391 -1.4592586 -0.4028415 -0.3781857 -0.3657539 -0.2686195 -0.1951632 0.2332968 0.2752675 0.3110468 0.3121080 0.3412543 0.3626150 0.3754620 0.4545565 0.4661282 0.4861897 0.4887880 0.4985809 0.5615002 0.6172214 0.6263153 0.6904042 0.7282968 0.8182485 0.8734337 0.9233515 0.9507307 0.9679601 0.9738504 1.0320900 1.0715522 1.1247828 1.1444374 1.1609930 1.1692671 1.1785977 1.1893156 1.2438394 1.2640284 1.2845926 1.3109102 1.3592820 1.4136043 1.4849232 1.5233190 1.6050845 1.6208186 1.6521112 1.7481497 1.7540004 1.7739883 1.8531823 1.8772217 1.8927173 1.9382594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.26000 0.52000 5455 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849567 -3.3845251 -3.3805542 -3.3801284 -3.3762225 -3.3761306 -2.0033644 -2.0033590 -2.0031974 -2.0031765 -2.0029609 -2.0029441 -2.0023111 -2.0022852 -2.0021733 -2.0020797 -1.4535521 -0.4209740 -0.3823557 -0.3689778 -0.2170365 -0.2065777 0.2112881 0.2176266 0.3241164 0.3287813 0.3471768 0.3655313 0.3972921 0.4079132 0.4257150 0.4506713 0.4618496 0.4710885 0.5297486 0.5522303 0.5970553 0.6063080 0.8113493 0.8382802 0.8574677 0.9325863 0.9846979 1.0086472 1.0738741 1.1091043 1.1249634 1.1500944 1.1576357 1.2064415 1.2086611 1.2191422 1.2556598 1.2665226 1.2879199 1.3104559 1.3236771 1.4092550 1.4974518 1.5205539 1.5388286 1.6188039 1.6633420 1.6981777 1.7294205 1.7640972 1.8107179 1.8718274 1.8954519 1.9663376 1.9910050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.28000 0.52000 5456 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851465 -3.3845450 -3.3805376 -3.3799449 -3.3762403 -3.3761123 -2.0033770 -2.0033662 -2.0031973 -2.0031793 -2.0029608 -2.0029428 -2.0023274 -2.0023063 -2.0021735 -2.0020833 -1.4533608 -0.4181818 -0.3861932 -0.3687114 -0.2171564 -0.2050348 0.2084881 0.2170733 0.3229613 0.3304455 0.3470574 0.3678720 0.3958167 0.4084917 0.4234359 0.4493205 0.4616322 0.4734137 0.5269232 0.5481222 0.5902607 0.6041780 0.8208349 0.8389850 0.8568884 0.9376546 0.9792445 0.9979567 1.0776223 1.1195422 1.1304051 1.1597933 1.1657783 1.2037363 1.2068978 1.2207246 1.2646479 1.2726479 1.2893046 1.3035610 1.3289086 1.4178126 1.4770108 1.5135410 1.5289730 1.6265161 1.6617005 1.7269695 1.7437210 1.7719935 1.8191457 1.8676952 1.8969937 1.9498955 1.9734712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.30000 0.52000 5457 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852968 -3.3845610 -3.3805249 -3.3798000 -3.3762543 -3.3760983 -2.0033807 -2.0033749 -2.0031977 -2.0031819 -2.0029826 -2.0029404 -2.0023575 -2.0023057 -2.0021869 -2.0020887 -1.4532094 -0.4151081 -0.3900501 -0.3685527 -0.2176857 -0.2033434 0.2062943 0.2165445 0.3219361 0.3325865 0.3462714 0.3695881 0.3946834 0.4095992 0.4213303 0.4481027 0.4612163 0.4750997 0.5253299 0.5459871 0.5831481 0.6023948 0.8273647 0.8418869 0.8603341 0.9360621 0.9708065 0.9910620 1.0856121 1.1215040 1.1442276 1.1657767 1.1742265 1.2013167 1.2051930 1.2204631 1.2626566 1.2729720 1.2907505 1.3125915 1.3371980 1.4204417 1.4547847 1.5045128 1.5222184 1.6341473 1.6653324 1.7472515 1.7615067 1.7813178 1.8275927 1.8605449 1.8920976 1.9464896 1.9551769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.32000 0.52000 5458 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854058 -3.3845723 -3.3805154 -3.3796938 -3.3762641 -3.3760871 -2.0033801 -2.0033659 -2.0031931 -2.0031711 -2.0029843 -2.0029472 -2.0023592 -2.0023070 -2.0021862 -2.0020799 -1.4530999 -0.4119027 -0.3937971 -0.3684663 -0.2182475 -0.2019181 0.2047556 0.2160531 0.3211610 0.3350542 0.3448722 0.3707168 0.3938787 0.4111757 0.4192986 0.4471043 0.4608027 0.4760876 0.5246186 0.5458341 0.5762885 0.6010656 0.8305135 0.8461272 0.8675740 0.9270742 0.9650924 0.9865876 1.0955335 1.1245782 1.1544057 1.1700198 1.1795119 1.2008888 1.2060011 1.2180703 1.2586915 1.2625069 1.2979408 1.3293768 1.3485963 1.4155596 1.4320188 1.5004049 1.5158998 1.6401696 1.6736222 1.7557949 1.7791082 1.7919205 1.8329970 1.8534038 1.8874123 1.9401464 1.9536205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 904.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.62000 0.34000 0.52000 5459 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854720 -3.3845795 -3.3805093 -3.3796296 -3.3762708 -3.3760804 -2.0033877 -2.0033732 -2.0031921 -2.0031803 -2.0029854 -2.0029494 -2.0023741 -2.0022974 -2.0021868 -2.0020908 -1.4530337 -0.4089336 -0.3970838 -0.3684258 -0.2186462 -0.2009875 0.2038542 0.2156932 0.3206815 0.3376357 0.3429816 0.3713375 0.3933950 0.4130683 0.4172532 0.4464306 0.4605058 0.4765291 0.5243597 0.5470316 0.5707664 0.6002465 0.8316090 0.8500324 0.8762415 0.9157367 0.9615638 0.9843827 1.1028069 1.1319972 1.1535176 1.1711363 1.1873216 1.2001213 1.2068996 1.2160687 1.2505432 1.2589383 1.3016342 1.3474657 1.3615323 1.4052684 1.4110722 1.5010330 1.5100531 1.6436871 1.6830715 1.7614114 1.7774340 1.8080759 1.8338158 1.8518318 1.8851817 1.9325740 1.9636341 1.9901467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.36000 0.52000 5460 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854939 -3.3845816 -3.3805069 -3.3796089 -3.3762731 -3.3760781 -2.0033872 -2.0033842 -2.0031909 -2.0031792 -2.0029766 -2.0029437 -2.0023638 -2.0023097 -2.0021778 -2.0020903 -1.4530115 -0.4074399 -0.3986820 -0.3684141 -0.2187882 -0.2006654 0.2035583 0.2155611 0.3205194 0.3394977 0.3413614 0.3715348 0.3932300 0.4148882 0.4154099 0.4461938 0.4604028 0.4766410 0.5242962 0.5478836 0.5684644 0.5999715 0.8318535 0.8516434 0.8811103 0.9097319 0.9601982 0.9838023 1.1051007 1.1417959 1.1450708 1.1717321 1.1944919 1.2003385 1.2020612 1.2171404 1.2469188 1.2580167 1.3027305 1.3569464 1.3707323 1.3952484 1.4022767 1.5034019 1.5062649 1.6448409 1.6875881 1.7660828 1.7708763 1.8202209 1.8270191 1.8546458 1.8842040 1.9308002 1.9743192 1.9765802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.52000 5461 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841314 -3.3840738 -3.3809414 -3.3808855 -3.3765316 -3.3758440 -2.0033262 -2.0032426 -2.0032208 -2.0031643 -2.0031382 -2.0030677 -2.0023281 -2.0022656 -2.0022056 -2.0021461 -1.4578875 -0.4106084 -0.3911579 -0.3535073 -0.2530185 -0.1990159 0.2440548 0.2562125 0.3131844 0.3198595 0.3248986 0.3593102 0.3786668 0.4441374 0.4656949 0.4711641 0.4740442 0.4834681 0.5823475 0.5983795 0.6482654 0.6877336 0.7382093 0.8173631 0.8652466 0.8993609 0.9101310 0.9313896 1.0342398 1.0742856 1.1251716 1.1420438 1.1437853 1.1466009 1.1657252 1.1970150 1.2439412 1.2547487 1.2675670 1.2830455 1.3034801 1.3426175 1.4111387 1.4507205 1.5166092 1.5491697 1.6389515 1.6713228 1.7352366 1.8102399 1.8462340 1.8762496 1.9436177 1.9607579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.52000 5462 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843573 -3.3840733 -3.3809383 -3.3806571 -3.3765570 -3.3758198 -2.0033141 -2.0032370 -2.0032205 -2.0031604 -2.0031369 -2.0030587 -2.0023242 -2.0022705 -2.0022064 -2.0021467 -1.4581757 -0.4065167 -0.3930402 -0.3542588 -0.2558770 -0.1983567 0.2430125 0.2599743 0.3122233 0.3190637 0.3264373 0.3620540 0.3753066 0.4453789 0.4671298 0.4743636 0.4782457 0.4851752 0.5837794 0.5932993 0.6503004 0.6890670 0.7363524 0.8168406 0.8671012 0.8891381 0.9161343 0.9402349 1.0396712 1.0615743 1.1117291 1.1361128 1.1439678 1.1545739 1.1699882 1.1921984 1.2297102 1.2574282 1.2633776 1.2812380 1.3066830 1.3505365 1.4027106 1.4468098 1.5300648 1.5545915 1.6425545 1.6720425 1.7247712 1.7921845 1.8498812 1.8682144 1.9279558 1.9469246 1.9923797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.52000 5463 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845783 -3.3840519 -3.3809565 -3.3804359 -3.3765791 -3.3757990 -2.0033090 -2.0032340 -2.0032208 -2.0031651 -2.0031393 -2.0030700 -2.0023249 -2.0022717 -2.0022097 -2.0021493 -1.4584290 -0.4027656 -0.3940652 -0.3556385 -0.2585201 -0.1977158 0.2413383 0.2638481 0.3114630 0.3179388 0.3285823 0.3649417 0.3722446 0.4467179 0.4678977 0.4772994 0.4817174 0.4871675 0.5859794 0.5872917 0.6508415 0.6883206 0.7345049 0.8202259 0.8629982 0.8867847 0.9240877 0.9516026 1.0359325 1.0530961 1.0994942 1.1307642 1.1427090 1.1579918 1.1785773 1.1869899 1.2148909 1.2566455 1.2628302 1.2804530 1.3084592 1.3625168 1.3978280 1.4409107 1.5325356 1.5676379 1.6468438 1.6781560 1.7130853 1.7779966 1.8433762 1.8636974 1.9051308 1.9409886 1.9757819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 633.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.78000 0.52000 5464 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847637 -3.3840332 -3.3809727 -3.3802489 -3.3765976 -3.3757814 -2.0032988 -2.0032326 -2.0032106 -2.0031596 -2.0031389 -2.0030659 -2.0023167 -2.0022702 -2.0022068 -2.0021451 -1.4586429 -0.4007513 -0.3928970 -0.3576393 -0.2608467 -0.1971269 0.2396403 0.2672541 0.3109627 0.3167477 0.3308719 0.3677513 0.3695920 0.4482894 0.4680525 0.4798669 0.4838339 0.4898329 0.5797193 0.5904899 0.6490186 0.6868575 0.7329357 0.8248391 0.8565023 0.8925126 0.9316428 0.9642891 1.0252569 1.0417360 1.0953020 1.1284614 1.1427012 1.1567445 1.1775355 1.1875017 1.2052963 1.2537593 1.2634745 1.2811995 1.3089919 1.3700714 1.4027565 1.4353799 1.5323263 1.5792537 1.6471693 1.6891516 1.7037244 1.7687796 1.8283375 1.8554774 1.8934591 1.9363870 1.9577826 1.9975114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.52000 5465 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849120 -3.3840178 -3.3809857 -3.3801013 -3.3766128 -3.3757677 -2.0033097 -2.0032367 -2.0032137 -2.0031705 -2.0031470 -2.0030695 -2.0023209 -2.0022708 -2.0022075 -2.0021531 -1.4588135 -0.4007884 -0.3893328 -0.3601989 -0.2627619 -0.1966251 0.2381816 0.2699524 0.3107658 0.3155282 0.3330605 0.3672010 0.3704693 0.4501107 0.4676307 0.4819636 0.4849981 0.4926058 0.5729487 0.5958287 0.6442115 0.6860595 0.7319222 0.8247812 0.8573584 0.9009199 0.9383524 0.9755653 1.0154465 1.0253423 1.0934891 1.1299926 1.1430247 1.1523594 1.1740221 1.1865846 1.2014885 1.2503415 1.2634203 1.2828749 1.3085397 1.3689313 1.4124962 1.4384885 1.5308861 1.5879508 1.6437422 1.6803703 1.7175155 1.7637980 1.8087394 1.8472779 1.8890197 1.9321956 1.9414767 1.9978594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 968.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.82000 0.52000 5466 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850191 -3.3840062 -3.3809952 -3.3799937 -3.3766234 -3.3757571 -2.0032919 -2.0032226 -2.0032052 -2.0031722 -2.0031480 -2.0030786 -2.0023060 -2.0022739 -2.0022103 -2.0021329 -1.4589376 -0.4013525 -0.3851120 -0.3631398 -0.2641867 -0.1962418 0.2370876 0.2718707 0.3109072 0.3143140 0.3349159 0.3654747 0.3725373 0.4520384 0.4667765 0.4835163 0.4857388 0.4948377 0.5673025 0.6024954 0.6368545 0.6862688 0.7313941 0.8204211 0.8644351 0.9107123 0.9441131 0.9799993 1.0015266 1.0205895 1.0868774 1.1337760 1.1389433 1.1556991 1.1720070 1.1839064 1.1984696 1.2475102 1.2631084 1.2850314 1.3077286 1.3657033 1.4122026 1.4578492 1.5268983 1.5953905 1.6385463 1.6655999 1.7362315 1.7622251 1.7903093 1.8465710 1.8846573 1.9167293 1.9376201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.52000 5467 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850847 -3.3839995 -3.3810012 -3.3799287 -3.3766296 -3.3757511 -2.0032868 -2.0032235 -2.0031983 -2.0031814 -2.0031454 -2.0030853 -2.0023056 -2.0022682 -2.0021914 -2.0021389 -1.4590131 -0.4017989 -0.3813911 -0.3659758 -0.2650639 -0.1960018 0.2364151 0.2730057 0.3113750 0.3131653 0.3361726 0.3643564 0.3738869 0.4536751 0.4658289 0.4844713 0.4861907 0.4962419 0.5635466 0.6103111 0.6280986 0.6868705 0.7311493 0.8165036 0.8710997 0.9202829 0.9492860 0.9767736 0.9857100 1.0293211 1.0764531 1.1338384 1.1378199 1.1642627 1.1708278 1.1819567 1.1929315 1.2458628 1.2628585 1.2865373 1.3071851 1.3630242 1.4097799 1.4806630 1.5187913 1.6026967 1.6319458 1.6535233 1.7499908 1.7620166 1.7771272 1.8555277 1.8808495 1.8960286 1.9381881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.960 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.52000 5468 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851073 -3.3839971 -3.3810031 -3.3799075 -3.3766315 -3.3757499 -2.0032886 -2.0032221 -2.0031977 -2.0031921 -2.0031573 -2.0030858 -2.0023026 -2.0022727 -2.0022050 -2.0021361 -1.4590383 -0.4019598 -0.3796935 -0.3673650 -0.2653604 -0.1959201 0.2361890 0.2733766 0.3120241 0.3122829 0.3366196 0.3639667 0.3743534 0.4543598 0.4653814 0.4847882 0.4863534 0.4967175 0.5622255 0.6187353 0.6192664 0.6871655 0.7310780 0.8150415 0.8736915 0.9248126 0.9528344 0.9715416 0.9803778 1.0356103 1.0700465 1.1325876 1.1387462 1.1668517 1.1747771 1.1796860 1.1887968 1.2456366 1.2627569 1.2868114 1.3066497 1.3620307 1.4087856 1.4955729 1.5096410 1.6075229 1.6269881 1.6491316 1.7577805 1.7592326 1.7720871 1.8692466 1.8755321 1.8820383 1.9383316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.26000 0.54000 5469 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850418 -3.3843958 -3.3806810 -3.3800442 -3.3762457 -3.3761084 -2.0033706 -2.0033563 -2.0032019 -2.0031725 -2.0029620 -2.0029544 -2.0023223 -2.0023051 -2.0021715 -2.0020849 -1.4536450 -0.4200006 -0.3827192 -0.3694489 -0.2187408 -0.2053693 0.2104560 0.2202407 0.3226510 0.3298389 0.3467876 0.3645148 0.3967185 0.4092131 0.4261742 0.4511587 0.4607879 0.4722524 0.5323420 0.5540925 0.5964177 0.6081297 0.8103363 0.8394234 0.8586450 0.9281969 0.9801470 1.0024231 1.0661486 1.1163001 1.1293434 1.1514753 1.1649348 1.2036363 1.2075426 1.2201676 1.2548603 1.2678520 1.2881352 1.3096140 1.3242873 1.4075050 1.4831448 1.5119834 1.5212927 1.6259034 1.6557548 1.7209470 1.7444098 1.7688466 1.8175152 1.8662134 1.9001101 1.9549314 1.9826009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.28000 0.54000 5470 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852121 -3.3844138 -3.3806659 -3.3798786 -3.3762616 -3.3760920 -2.0033753 -2.0033662 -2.0031986 -2.0031811 -2.0029805 -2.0029445 -2.0023149 -2.0022983 -2.0021703 -2.0020832 -1.4534880 -0.4168768 -0.3866950 -0.3693167 -0.2191801 -0.2036934 0.2081929 0.2197424 0.3215523 0.3315835 0.3464729 0.3663553 0.3952310 0.4101707 0.4239604 0.4498959 0.4606955 0.4742481 0.5305054 0.5513229 0.5893035 0.6064878 0.8193697 0.8406982 0.8583616 0.9299131 0.9720987 0.9926540 1.0746908 1.1271379 1.1342424 1.1584535 1.1741304 1.2008417 1.2058351 1.2214053 1.2660256 1.2714828 1.2873444 1.3054486 1.3297241 1.4130359 1.4608431 1.4995151 1.5177997 1.6323015 1.6591731 1.7413162 1.7635443 1.7766904 1.8283534 1.8608196 1.9001291 1.9441057 1.9636291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1142.669 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.60000 0.30000 0.54000 5471 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844273 -3.3806546 -3.3797536 -3.3762738 -3.3760789 -2.0033774 -2.0033720 -2.0031980 -2.0031809 -2.0029884 -2.0029520 -2.0023468 -2.0023067 -2.0021723 -2.0020870 -1.4533686 -0.4135456 -0.3906444 -0.3692555 -0.2197738 -0.2021251 0.2064732 0.2192663 0.3206348 0.3338266 0.3454854 0.3676342 0.3941079 0.4116045 0.4218532 0.4487265 0.4605575 0.4754788 0.5295962 0.5509093 0.5818769 0.6051399 0.8258895 0.8437255 0.8616611 0.9249956 0.9634362 0.9862350 1.0874018 1.1275529 1.1469998 1.1656636 1.1776718 1.1989005 1.2063248 1.2206623 1.2637666 1.2707899 1.2894859 1.3152819 1.3384326 1.4111306 1.4376851 1.4922291 1.5135138 1.6375570 1.6676682 1.7522542 1.7767736 1.7903322 1.8367998 1.8548635 1.8955107 1.9439347 1.9518804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.54000 5472 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854292 -3.3844365 -3.3806466 -3.3796674 -3.3762826 -3.3760703 -2.0033835 -2.0033543 -2.0031947 -2.0031753 -2.0029878 -2.0029451 -2.0023481 -2.0022909 -2.0021839 -2.0020916 -1.4532882 -0.4102521 -0.3943392 -0.3692335 -0.2202758 -0.2009491 0.2053411 0.2188591 0.3199876 0.3363678 0.3438869 0.3684173 0.3933538 0.4134204 0.4197495 0.4478071 0.4604465 0.4760955 0.5291926 0.5526974 0.5747465 0.6041866 0.8294629 0.8472559 0.8683005 0.9150663 0.9573955 0.9825828 1.1008676 1.1295472 1.1520030 1.1697565 1.1817369 1.1975942 1.2084719 1.2195268 1.2571197 1.2640853 1.2962240 1.3311710 1.3498993 1.4025964 1.4150823 1.4911379 1.5088202 1.6410048 1.6797674 1.7584131 1.7745041 1.8058267 1.8442974 1.8516155 1.8920192 1.9388002 1.9606195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.54000 5473 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854735 -3.3844414 -3.3806427 -3.3796261 -3.3762873 -3.3760661 -2.0033872 -2.0033855 -2.0031972 -2.0031821 -2.0029899 -2.0029519 -2.0023640 -2.0023117 -2.0021864 -2.0020953 -1.4532477 -0.4077188 -0.3970703 -0.3692283 -0.2205553 -0.2003250 0.2047830 0.2186189 0.3196542 0.3388797 0.3418820 0.3687824 0.3929691 0.4154659 0.4176205 0.4472921 0.4603825 0.4763045 0.5290251 0.5554295 0.5693437 0.6036938 0.8308527 0.8496963 0.8752680 0.9057863 0.9540800 0.9811327 1.1094315 1.1360362 1.1463680 1.1688273 1.1917927 1.1965640 1.2041148 1.2210421 1.2502683 1.2620840 1.2991495 1.3454998 1.3616278 1.3928068 1.3965099 1.4924524 1.5052410 1.6425806 1.6901446 1.7612206 1.7659298 1.8194076 1.8364369 1.8603484 1.8894771 1.9378868 1.9745088 1.9908855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.70000 0.54000 5474 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840115 -3.3839482 -3.3810692 -3.3810082 -3.3765039 -3.3758699 -2.0033279 -2.0032459 -2.0032214 -2.0031548 -2.0031367 -2.0030503 -2.0023291 -2.0022693 -2.0022032 -2.0021423 -1.4575872 -0.4145080 -0.3892788 -0.3530686 -0.2499114 -0.1995937 0.2436803 0.2524466 0.3143043 0.3205060 0.3250572 0.3565591 0.3821789 0.4427361 0.4637907 0.4678469 0.4698361 0.4824346 0.5830967 0.6023524 0.6438264 0.6866799 0.7370814 0.8188448 0.8640250 0.9053158 0.9057560 0.9242256 1.0285013 1.0895713 1.1358040 1.1390473 1.1440548 1.1551440 1.1704921 1.2012153 1.2467028 1.2518191 1.2783502 1.2852937 1.3025767 1.3399911 1.4208154 1.4508891 1.4922174 1.5432203 1.6321505 1.6713136 1.7446336 1.8318901 1.8407303 1.8847995 1.9519334 1.9833297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.54000 5475 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842501 -3.3839490 -3.3810654 -3.3807669 -3.3765308 -3.3758445 -2.0033242 -2.0032388 -2.0032208 -2.0031538 -2.0031362 -2.0030507 -2.0023277 -2.0022612 -2.0022001 -2.0021428 -1.4578688 -0.4104317 -0.3913947 -0.3538028 -0.2525050 -0.1990242 0.2442745 0.2554378 0.3132081 0.3202468 0.3247902 0.3593643 0.3786320 0.4438359 0.4653634 0.4711468 0.4742518 0.4842644 0.5833108 0.5975550 0.6466174 0.6875775 0.7365793 0.8188547 0.8634153 0.8913776 0.9148776 0.9312876 1.0366079 1.0762290 1.1262558 1.1367954 1.1468981 1.1555605 1.1720340 1.1965971 1.2432514 1.2539425 1.2657551 1.2835058 1.3036903 1.3471903 1.4123277 1.4454437 1.5081770 1.5474060 1.6364506 1.6710647 1.7337981 1.8130199 1.8485458 1.8767568 1.9406315 1.9619830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.74000 0.54000 5476 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844864 -3.3839266 -3.3810855 -3.3805305 -3.3765546 -3.3758221 -2.0033123 -2.0032410 -2.0032244 -2.0031582 -2.0031469 -2.0030622 -2.0023278 -2.0022751 -2.0022068 -2.0021474 -1.4581205 -0.4062099 -0.3931180 -0.3551577 -0.2549526 -0.1984525 0.2433623 0.2594854 0.3122926 0.3194239 0.3254858 0.3623232 0.3753367 0.4450015 0.4663573 0.4742450 0.4782629 0.4860135 0.5845256 0.5912985 0.6481599 0.6862808 0.7361318 0.8217379 0.8608720 0.8836313 0.9241850 0.9419074 1.0415686 1.0632984 1.1112802 1.1320113 1.1422435 1.1652650 1.1784541 1.1910070 1.2295483 1.2563227 1.2606975 1.2823248 1.3050282 1.3594869 1.4053403 1.4386497 1.5158433 1.5582155 1.6433336 1.6743003 1.7218562 1.7971126 1.8490044 1.8713999 1.9170391 1.9480348 1.9916392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.54000 5477 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846900 -3.3839053 -3.3811035 -3.3803257 -3.3765748 -3.3758025 -2.0033016 -2.0032363 -2.0032175 -2.0031624 -2.0031381 -2.0030569 -2.0023238 -2.0022763 -2.0022096 -2.0021448 -1.4583378 -0.4023767 -0.3939551 -0.3571326 -0.2571668 -0.1979047 0.2420888 0.2634002 0.3116229 0.3183047 0.3267562 0.3652776 0.3723802 0.4464229 0.4668263 0.4770347 0.4811483 0.4880672 0.5836102 0.5876926 0.6476363 0.6840995 0.7355198 0.8264988 0.8538168 0.8861994 0.9325714 0.9552006 1.0382367 1.0507939 1.1022204 1.1279132 1.1408007 1.1670786 1.1824595 1.1887276 1.2158887 1.2557687 1.2602451 1.2825108 1.3053651 1.3717472 1.4041616 1.4317190 1.5188826 1.5706088 1.6485019 1.6842780 1.7092961 1.7855330 1.8382521 1.8672300 1.8963514 1.9391565 1.9756711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 832.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.54000 5478 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848580 -3.3838884 -3.3811183 -3.3801583 -3.3765916 -3.3757870 -2.0033137 -2.0032373 -2.0032227 -2.0031637 -2.0031430 -2.0030667 -2.0023312 -2.0022813 -2.0022108 -2.0021517 -1.4585167 -0.4003259 -0.3925951 -0.3596836 -0.2590594 -0.1974134 0.2408847 0.2666968 0.3112399 0.3170531 0.3283006 0.3680174 0.3698353 0.4481721 0.4667383 0.4794026 0.4827267 0.4904489 0.5767386 0.5915143 0.6441833 0.6825651 0.7349805 0.8266930 0.8527736 0.8936851 0.9398025 0.9696626 1.0296021 1.0343489 1.1001022 1.1253963 1.1421545 1.1619447 1.1803220 1.1908991 1.2068623 1.2529194 1.2609557 1.2836581 1.3050845 1.3744866 1.4106716 1.4313847 1.5201418 1.5812150 1.6486222 1.6883332 1.7090790 1.7780500 1.8193170 1.8581388 1.8878613 1.9345194 1.9591818 1.9973655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.54000 5479 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849856 -3.3838747 -3.3811296 -3.3800305 -3.3766047 -3.3757746 -2.0033082 -2.0032284 -2.0032132 -2.0031641 -2.0031482 -2.0030710 -2.0023326 -2.0022679 -2.0022187 -2.0021293 -1.4586539 -0.4002462 -0.3890030 -0.3626873 -0.2605511 -0.1970107 0.2399180 0.2691953 0.3111785 0.3157647 0.3298670 0.3677606 0.3703503 0.4501985 0.4661091 0.4812583 0.4834850 0.4926310 0.5705436 0.5969968 0.6378040 0.6823696 0.7346755 0.8207603 0.8599185 0.9037839 0.9457330 0.9819944 1.0149741 1.0235617 1.0952101 1.1260012 1.1452410 1.1567878 1.1792247 1.1897982 1.2017985 1.2501653 1.2611786 1.2856629 1.3044456 1.3714728 1.4094278 1.4489392 1.5195599 1.5904163 1.6457152 1.6743406 1.7280387 1.7740404 1.7984480 1.8529675 1.8823508 1.9314804 1.9434911 1.9973902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 860.775 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.82000 0.54000 5480 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850722 -3.3838658 -3.3811373 -3.3799440 -3.3766131 -3.3757668 -2.0032925 -2.0032247 -2.0032086 -2.0031716 -2.0031533 -2.0030662 -2.0023147 -2.0022777 -2.0022147 -2.0021315 -1.4587468 -0.4006385 -0.3850082 -0.3658346 -0.2615798 -0.1967254 0.2392553 0.2708439 0.3114209 0.3145492 0.3311592 0.3662983 0.3720280 0.4522312 0.4651023 0.4825362 0.4838588 0.4941896 0.5659427 0.6038445 0.6295350 0.6829964 0.7345435 0.8148843 0.8676434 0.9156550 0.9502052 0.9847273 0.9984628 1.0266201 1.0843230 1.1270593 1.1455342 1.1617327 1.1775687 1.1875436 1.1965843 1.2481824 1.2610755 1.2878520 1.3034167 1.3680072 1.4058067 1.4718716 1.5159289 1.5990590 1.6416237 1.6591372 1.7449293 1.7713999 1.7828436 1.8565683 1.8772953 1.9146103 1.9403944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.54000 5481 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851171 -3.3838612 -3.3811426 -3.3799017 -3.3766178 -3.3757632 -2.0033045 -2.0032280 -2.0032137 -2.0031936 -2.0031706 -2.0030907 -2.0023236 -2.0022885 -2.0022189 -2.0021419 -1.4587937 -0.4009060 -0.3820779 -0.3682679 -0.2621047 -0.1965778 0.2389195 0.2716543 0.3118371 0.3136215 0.3318905 0.3655200 0.3729087 0.4536596 0.4642244 0.4831734 0.4840135 0.4949728 0.5634936 0.6118234 0.6205784 0.6835820 0.7344952 0.8115814 0.8721567 0.9258871 0.9532184 0.9754112 0.9927634 1.0359038 1.0726253 1.1271307 1.1452681 1.1706089 1.1767689 1.1836106 1.1915106 1.2471593 1.2609058 1.2886610 1.3025897 1.3657518 1.4037268 1.4921609 1.5075090 1.6066231 1.6367208 1.6486043 1.7561054 1.7647024 1.7778606 1.8685302 1.8752024 1.8922097 1.9409467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.26000 0.56000 5482 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851163 -3.3842590 -3.3808146 -3.3799694 -3.3762683 -3.3760862 -2.0033662 -2.0033466 -2.0032034 -2.0031646 -2.0029955 -2.0029552 -2.0023159 -2.0023041 -2.0021657 -2.0020880 -1.4537729 -0.4186652 -0.3832078 -0.3700852 -0.2206773 -0.2041296 0.2099555 0.2231574 0.3209203 0.3309051 0.3463518 0.3632802 0.3958576 0.4110356 0.4268173 0.4517602 0.4600578 0.4732269 0.5357477 0.5565951 0.5962240 0.6102092 0.8090516 0.8409707 0.8600559 0.9223793 0.9736199 0.9940798 1.0617066 1.1224925 1.1357643 1.1505795 1.1736897 1.2000059 1.2066247 1.2209827 1.2542772 1.2695128 1.2885916 1.3086580 1.3253061 1.4046966 1.4660941 1.4949596 1.5102183 1.6330012 1.6531157 1.7346392 1.7651064 1.7753550 1.8268115 1.8601616 1.9057515 1.9438118 1.9740160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.28000 0.56000 5483 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852667 -3.3842746 -3.3808011 -3.3798240 -3.3762838 -3.3760713 -2.0033699 -2.0033628 -2.0031991 -2.0031824 -2.0029900 -2.0029525 -2.0023432 -2.0023052 -2.0021769 -2.0021022 -1.4536480 -0.4152553 -0.3872930 -0.3700619 -0.2212935 -0.2024594 0.2081573 0.2227122 0.3198431 0.3328057 0.3458519 0.3646986 0.3943776 0.4123227 0.4246458 0.4505464 0.4602339 0.4747719 0.5346585 0.5553031 0.5888967 0.6089634 0.8175527 0.8428244 0.8599299 0.9210488 0.9640327 0.9851872 1.0749226 1.1339421 1.1388447 1.1584335 1.1781241 1.1971296 1.2065274 1.2215492 1.2674016 1.2700518 1.2857913 1.3077657 1.3307759 1.4061387 1.4430979 1.4844109 1.5082799 1.6376861 1.6607678 1.7464069 1.7776390 1.7897802 1.8369762 1.8570179 1.9043768 1.9385064 1.9592089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.30000 0.56000 5484 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853748 -3.3842862 -3.3807914 -3.3797177 -3.3762937 -3.3760598 -2.0033711 -2.0033570 -2.0031931 -2.0031711 -2.0029914 -2.0029498 -2.0023438 -2.0023045 -2.0021761 -2.0020897 -1.4535577 -0.4117568 -0.3912605 -0.3700729 -0.2218937 -0.2010683 0.2068535 0.2222983 0.3190150 0.3351583 0.3446707 0.3656381 0.3933049 0.4140306 0.4225213 0.4494699 0.4603740 0.4756026 0.5341259 0.5566743 0.5812389 0.6079894 0.8237900 0.8460095 0.8628872 0.9141434 0.9552578 0.9798903 1.0909413 1.1340135 1.1479040 1.1674696 1.1775009 1.1948193 1.2089958 1.2217009 1.2635817 1.2699136 1.2882223 1.3184093 1.3397913 1.3997898 1.4201906 1.4812104 1.5051549 1.6407636 1.6733064 1.7550563 1.7738011 1.8044787 1.8494955 1.8535623 1.9002669 1.9409318 1.9581256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1108.522 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.64000 0.32000 0.56000 5485 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854412 -3.3842929 -3.3807859 -3.3796529 -3.3762999 -3.3760536 -2.0033804 -2.0033603 -2.0031966 -2.0031767 -2.0029941 -2.0029553 -2.0023467 -2.0022940 -2.0021786 -2.0020910 -1.4535032 -0.4086064 -0.3946867 -0.3700911 -0.2223108 -0.2001610 0.2060750 0.2219873 0.3184967 0.3376962 0.3429136 0.3661614 0.3926541 0.4160284 0.4203715 0.4487174 0.4604676 0.4759376 0.5338482 0.5604079 0.5737586 0.6073664 0.8273004 0.8488827 0.8683882 0.9048252 0.9494531 0.9773672 1.1059979 1.1350786 1.1483639 1.1669318 1.1862673 1.1929740 1.2073563 1.2235262 1.2553741 1.2667988 1.2939233 1.3324472 1.3508873 1.3895350 1.3992654 1.4821469 1.5020744 1.6421994 1.6880841 1.7585327 1.7625804 1.8155758 1.8440451 1.8664027 1.8967705 1.9438373 1.9709214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.34000 0.56000 5486 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854629 -3.3842958 -3.3807838 -3.3796330 -3.3763024 -3.3760520 -2.0033836 -2.0033766 -2.0031961 -2.0031812 -2.0030018 -2.0029528 -2.0023596 -2.0023105 -2.0021883 -2.0020971 -1.4534849 -0.4070942 -0.3962901 -0.3700992 -0.2224590 -0.1998469 0.2058171 0.2218710 0.3183202 0.3395454 0.3413374 0.3663294 0.3924293 0.4180837 0.4182771 0.4484444 0.4604952 0.4760091 0.5337539 0.5645058 0.5684308 0.6071525 0.8283804 0.8500302 0.8719630 0.8997813 0.9473739 0.9766730 1.1129794 1.1384380 1.1429533 1.1657398 1.1913165 1.1961290 1.2015161 1.2251165 1.2512996 1.2658538 1.2956831 1.3403781 1.3579486 1.3846823 1.3868480 1.4830725 1.5006650 1.6425938 1.6961288 1.7519396 1.7623703 1.8255932 1.8340934 1.8733360 1.8958883 1.9452888 1.9846390 1.9956713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.56000 5487 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838850 -3.3838166 -3.3812033 -3.3811369 -3.3764750 -3.3758966 -2.0033191 -2.0032560 -2.0032158 -2.0031384 -2.0031328 -2.0030490 -2.0023310 -2.0022830 -2.0022108 -2.0021400 -1.4572985 -0.4182340 -0.3872943 -0.3526464 -0.2472593 -0.1999353 0.2407726 0.2504339 0.3155748 0.3212800 0.3263594 0.3537404 0.3858516 0.4414573 0.4617784 0.4644854 0.4655604 0.4811178 0.5852173 0.6058318 0.6388269 0.6861648 0.7347463 0.8183378 0.8672478 0.8986668 0.9130084 0.9199065 1.0224633 1.1036282 1.1322746 1.1344006 1.1549868 1.1673436 1.1762587 1.2051054 1.2406089 1.2497067 1.2876181 1.2895650 1.3092339 1.3380166 1.4271943 1.4541485 1.4702451 1.5368637 1.6249341 1.6719968 1.7536275 1.8320770 1.8538519 1.8912426 1.9602308 1.9910648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.56000 5488 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841355 -3.3838189 -3.3811986 -3.3808846 -3.3765032 -3.3758703 -2.0033234 -2.0032471 -2.0032247 -2.0031469 -2.0031368 -2.0030531 -2.0023355 -2.0022763 -2.0022068 -2.0021418 -1.4575686 -0.4143305 -0.3894912 -0.3533568 -0.2495642 -0.1994531 0.2438372 0.2516201 0.3143393 0.3207735 0.3251997 0.3565760 0.3821299 0.4423709 0.4633574 0.4678281 0.4701987 0.4831822 0.5842474 0.6013874 0.6423324 0.6865946 0.7352030 0.8200611 0.8629460 0.8931015 0.9132633 0.9253395 1.0313623 1.0915430 1.1282494 1.1456218 1.1513891 1.1546657 1.1781588 1.2007517 1.2452542 1.2515498 1.2765242 1.2856722 1.3025189 1.3445278 1.4207223 1.4470340 1.4848895 1.5405470 1.6293948 1.6708929 1.7428754 1.8324945 1.8457033 1.8837994 1.9514736 1.9807012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.864 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.56000 5489 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843875 -3.3837953 -3.3812199 -3.3806326 -3.3765286 -3.3758467 -2.0033239 -2.0032460 -2.0032287 -2.0031532 -2.0031503 -2.0030542 -2.0023391 -2.0022868 -2.0022087 -2.0021441 -1.4578139 -0.4101046 -0.3914614 -0.3546799 -0.2517736 -0.1989621 0.2443545 0.2550845 0.3132636 0.3201352 0.3245523 0.3595663 0.3786352 0.4433070 0.4644351 0.4710633 0.4746326 0.4850042 0.5840818 0.5953233 0.6447876 0.6847068 0.7360914 0.8236318 0.8594644 0.8825759 0.9237015 0.9338649 1.0394978 1.0784697 1.1205115 1.1325651 1.1467935 1.1673205 1.1820255 1.1951501 1.2433114 1.2526353 1.2626128 1.2841554 1.3023892 1.3564545 1.4134744 1.4380627 1.4961881 1.5498354 1.6374988 1.6722417 1.7308623 1.8158767 1.8512466 1.8776172 1.9317480 1.9580055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.56000 5490 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846083 -3.3837727 -3.3812397 -3.3804114 -3.3765505 -3.3758255 -2.0033137 -2.0032429 -2.0032255 -2.0031579 -2.0031442 -2.0030651 -2.0023369 -2.0022834 -2.0022102 -2.0021461 -1.4580297 -0.4057622 -0.3930228 -0.3566197 -0.2538208 -0.1984756 0.2437032 0.2593492 0.3124042 0.3192552 0.3244891 0.3625733 0.3754544 0.4444898 0.4650913 0.4740415 0.4781751 0.4868129 0.5845917 0.5888271 0.6454389 0.6817744 0.7367731 0.8291802 0.8515299 0.8816211 0.9338243 0.9457828 1.0429045 1.0649159 1.1098721 1.1255474 1.1434055 1.1751448 1.1863784 1.1899391 1.2299996 1.2550740 1.2578300 1.2836798 1.3024251 1.3710717 1.4087366 1.4292000 1.5030341 1.5619129 1.6468216 1.6782003 1.7180042 1.8022214 1.8461292 1.8759767 1.9051630 1.9440482 1.9888277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.76000 0.56000 5491 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847945 -3.3837532 -3.3812562 -3.3802248 -3.3765691 -3.3758077 -2.0033163 -2.0032404 -2.0032251 -2.0031559 -2.0031417 -2.0030583 -2.0023296 -2.0022833 -2.0022092 -2.0021501 -1.4582121 -0.4018469 -0.3936899 -0.3591453 -0.2556285 -0.1980183 0.2428606 0.2632970 0.3117917 0.3181635 0.3249601 0.3654026 0.3726692 0.4460495 0.4652650 0.4766593 0.4804074 0.4888220 0.5802035 0.5885045 0.6433605 0.6793617 0.7372010 0.8302928 0.8479580 0.8875649 0.9419723 0.9609625 1.0378891 1.0498724 1.1056044 1.1211650 1.1424741 1.1722838 1.1864093 1.1925072 1.2169487 1.2548065 1.2575978 1.2844476 1.3021698 1.3794662 1.4097413 1.4257594 1.5075317 1.5736101 1.6515547 1.6901569 1.7067246 1.7923132 1.8304688 1.8688464 1.8905184 1.9361780 1.9761055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1152.662 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.78000 0.56000 5492 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849425 -3.3837379 -3.3812694 -3.3800770 -3.3765839 -3.3757941 -2.0033163 -2.0032325 -2.0032141 -2.0031574 -2.0031458 -2.0030729 -2.0023368 -2.0022837 -2.0022240 -2.0021434 -1.4583578 -0.3997285 -0.3922054 -0.3621683 -0.2571216 -0.1976205 0.2421225 0.2665070 0.3114375 0.3169853 0.3257925 0.3677770 0.3704397 0.4480040 0.4648765 0.4787999 0.4814675 0.4908461 0.5737656 0.5924205 0.6381315 0.6785058 0.7375976 0.8220326 0.8556175 0.8971595 0.9484641 0.9771020 1.0244520 1.0367068 1.1032963 1.1185673 1.1447759 1.1648096 1.1866459 1.1942383 1.2076286 1.2524583 1.2584182 1.2859617 1.3013471 1.3780897 1.4063644 1.4406896 1.5104935 1.5841696 1.6510468 1.6844662 1.7178918 1.7855706 1.8089248 1.8579609 1.8860403 1.9343904 1.9610697 1.9969656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.56000 5493 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850497 -3.3837264 -3.3812799 -3.3799699 -3.3765948 -3.3757837 -2.0032996 -2.0032289 -2.0032132 -2.0031733 -2.0031598 -2.0030646 -2.0023206 -2.0022783 -2.0022151 -2.0021297 -1.4584639 -0.3995135 -0.3886860 -0.3654798 -0.2582355 -0.1973117 0.2415809 0.2688193 0.3113256 0.3158817 0.3267205 0.3681775 0.3701916 0.4502241 0.4639508 0.4803873 0.4818449 0.4924775 0.5685370 0.5980061 0.6305344 0.6789336 0.7380294 0.8136801 0.8643422 0.9097305 0.9531918 0.9892024 1.0078012 1.0307569 1.0937641 1.1186320 1.1504150 1.1619170 1.1856363 1.1934604 1.2006962 1.2505619 1.2588414 1.2882472 1.3003078 1.3739690 1.4014278 1.4624755 1.5118940 1.5941326 1.6482652 1.6692891 1.7370892 1.7796614 1.7904919 1.8544464 1.8820648 1.9305089 1.9476065 1.9961363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 839.675 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.56000 5494 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851164 -3.3837200 -3.3812857 -3.3799047 -3.3766014 -3.3757779 -2.0032995 -2.0032286 -2.0032083 -2.0031806 -2.0031638 -2.0030706 -2.0023243 -2.0022828 -2.0022108 -2.0021354 -1.4585283 -0.3997377 -0.3851342 -0.3685516 -0.2589229 -0.1971160 0.2412566 0.2701928 0.3113775 0.3150449 0.3274417 0.3671879 0.3712812 0.4522739 0.4627533 0.4813703 0.4819311 0.4934850 0.5651743 0.6049759 0.6218604 0.6797009 0.7383829 0.8080771 0.8703227 0.9237344 0.9555051 0.9824699 1.0040288 1.0345432 1.0798205 1.1187201 1.1534498 1.1680945 1.1833096 1.1906234 1.1949696 1.2494251 1.2588918 1.2900793 1.2992198 1.3706048 1.3982978 1.4810023 1.5112693 1.6037152 1.6453719 1.6539302 1.7512406 1.7695612 1.7848783 1.8580940 1.8814211 1.9116842 1.9461497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1654.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.407 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.56000 5495 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851384 -3.3837179 -3.3812882 -3.3798843 -3.3766046 -3.3757760 -2.0033148 -2.0032307 -2.0032214 -2.0031932 -2.0031816 -2.0030876 -2.0023270 -2.0022929 -2.0022327 -2.0021460 -1.4585500 -0.3998470 -0.3834821 -0.3700095 -0.2591552 -0.1970494 0.2411478 0.2706478 0.3114324 0.3147152 0.3277149 0.3668128 0.3716871 0.4532087 0.4621121 0.4816900 0.4819346 0.4938140 0.5640209 0.6123347 0.6138527 0.6800471 0.7385184 0.8061138 0.8724065 0.9319142 0.9551973 0.9749933 1.0041992 1.0406869 1.0711956 1.1185992 1.1538345 1.1757359 1.1813872 1.1845918 1.1940207 1.2487701 1.2586530 1.2907485 1.2985612 1.3692771 1.3972470 1.4891316 1.5098673 1.6088787 1.6439661 1.6460053 1.7589887 1.7616069 1.7845929 1.8611676 1.8906573 1.8923768 1.9465423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.26000 0.58000 5496 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851803 -3.3841151 -3.3809550 -3.3799039 -3.3762913 -3.3760642 -2.0033575 -2.0033539 -2.0032014 -2.0031677 -2.0030037 -2.0029643 -2.0023145 -2.0022976 -2.0021661 -2.0021030 -1.4539337 -0.4169944 -0.3837986 -0.3708703 -0.2227765 -0.2029296 0.2097941 0.2263688 0.3188611 0.3319427 0.3458706 0.3620068 0.3947150 0.4133326 0.4276512 0.4524543 0.4598082 0.4739366 0.5397082 0.5594952 0.5968115 0.6124196 0.8076325 0.8428654 0.8614342 0.9158141 0.9654798 0.9844449 1.0607132 1.1256662 1.1420502 1.1537638 1.1786743 1.1954804 1.2068074 1.2214298 1.2544682 1.2711063 1.2891424 1.3079799 1.3266891 1.4005209 1.4476438 1.4783315 1.4995381 1.6390992 1.6553847 1.7391901 1.7805483 1.7903166 1.8348085 1.8583064 1.9117442 1.9346371 1.9682771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.28000 0.58000 5497 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841284 -3.3809433 -3.3797784 -3.3763042 -3.3760508 -2.0033623 -2.0033533 -2.0031924 -2.0031712 -2.0029948 -2.0029522 -2.0023393 -2.0023037 -2.0021757 -2.0020906 -1.4538381 -0.4133661 -0.3879430 -0.3709285 -0.2234768 -0.2013532 0.2083976 0.2259798 0.3178060 0.3340216 0.3451735 0.3631041 0.3932805 0.4149118 0.4255106 0.4513270 0.4602474 0.4750401 0.5390833 0.5596327 0.5894888 0.6115169 0.8155292 0.8452621 0.8612124 0.9121934 0.9552103 0.9768790 1.0772687 1.1334921 1.1486414 1.1615877 1.1772480 1.1921867 1.2090686 1.2223225 1.2677192 1.2688063 1.2850827 1.3107735 1.3322541 1.3971474 1.4251802 1.4721370 1.4983062 1.6427326 1.6657295 1.7488775 1.7770714 1.8047433 1.8468406 1.8601061 1.9092218 1.9363309 1.9608342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.30000 0.58000 5498 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3841377 -3.3809354 -3.3796923 -3.3763124 -3.3760419 -2.0033566 -2.0033446 -2.0031906 -2.0031716 -2.0029966 -2.0029576 -2.0023420 -2.0022910 -2.0021755 -2.0020918 -1.4537738 -0.4098482 -0.3917972 -0.3709862 -0.2240369 -0.2001816 0.2074492 0.2256410 0.3170711 0.3364386 0.3438071 0.3637909 0.3923064 0.4168311 0.4233662 0.4504099 0.4605795 0.4755329 0.5387264 0.5624044 0.5819791 0.6108626 0.8212125 0.8485825 0.8633151 0.9048112 0.9467572 0.9729833 1.0948135 1.1352948 1.1524410 1.1663684 1.1795036 1.1894021 1.2094841 1.2244118 1.2611267 1.2708795 1.2869818 1.3216989 1.3411093 1.3874808 1.4037679 1.4722888 1.4963542 1.6439620 1.6813560 1.7565267 1.7628544 1.8119596 1.8493855 1.8715337 1.9048594 1.9462562 1.9663222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.32000 0.58000 5499 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854409 -3.3841425 -3.3809314 -3.3796508 -3.3763168 -3.3760368 -2.0033644 -2.0033519 -2.0031903 -2.0031723 -2.0030054 -2.0029555 -2.0023531 -2.0023085 -2.0021737 -2.0020888 -1.4537415 -0.4072382 -0.3945734 -0.3710208 -0.2243427 -0.1995613 0.2069744 0.2254373 0.3166957 0.3387715 0.3420420 0.3641190 0.3918068 0.4189554 0.4211885 0.4498930 0.4607509 0.4756794 0.5385318 0.5669794 0.5750964 0.6105169 0.8241011 0.8508602 0.8665695 0.8980151 0.9420845 0.9714670 1.1086827 1.1350008 1.1502144 1.1638117 1.1866392 1.1925256 1.2042326 1.2273122 1.2539079 1.2698862 1.2909241 1.3328226 1.3501305 1.3782422 1.3867220 1.4739938 1.4947847 1.6442420 1.6972622 1.7455161 1.7605197 1.8227991 1.8373374 1.8844964 1.9041544 1.9516609 1.9831009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 803.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.58000 5500 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837532 -3.3836800 -3.3813437 -3.3812707 -3.3764459 -3.3759250 -2.0033455 -2.0032744 -2.0032232 -2.0031411 -2.0031282 -2.0030420 -2.0023227 -2.0022628 -2.0022049 -2.0021295 -1.4570261 -0.4217113 -0.3852839 -0.3522475 -0.2450506 -0.2000818 0.2362213 0.2496305 0.3169882 0.3227252 0.3279629 0.3508826 0.3896814 0.4403190 0.4597206 0.4611647 0.4612228 0.4794941 0.5885804 0.6087826 0.6332928 0.6861113 0.7317326 0.8161724 0.8738883 0.8909611 0.9178946 0.9213078 1.0166328 1.1130898 1.1290646 1.1311327 1.1621332 1.1813612 1.1821674 1.2090542 1.2333002 1.2457200 1.2895299 1.2924738 1.3275702 1.3364405 1.4293112 1.4405197 1.4721238 1.5306379 1.6177728 1.6734626 1.7615005 1.8190737 1.8757088 1.8960403 1.9625155 1.9681635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.58000 5501 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840136 -3.3836835 -3.3813364 -3.3810085 -3.3764743 -3.3758973 -2.0033213 -2.0032568 -2.0032239 -2.0031466 -2.0031277 -2.0030444 -2.0023246 -2.0022712 -2.0022027 -2.0021333 -1.4572801 -0.4180608 -0.3874783 -0.3529276 -0.2470670 -0.1996620 0.2407967 0.2496576 0.3156171 0.3215224 0.3266356 0.3537229 0.3857989 0.4410282 0.4612221 0.4644465 0.4661444 0.4818031 0.5865165 0.6047214 0.6375153 0.6860916 0.7326689 0.8193051 0.8667897 0.8922176 0.9110380 0.9247185 1.0256994 1.1049954 1.1245669 1.1475354 1.1569503 1.1635303 1.1858248 1.2049085 1.2393009 1.2492743 1.2867439 1.2897486 1.3082746 1.3425696 1.4253870 1.4520750 1.4638477 1.5339144 1.6220771 1.6716551 1.7514346 1.8333089 1.8583542 1.8895253 1.9603257 1.9906469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.58000 5502 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842801 -3.3836581 -3.3813588 -3.3807417 -3.3765011 -3.3758721 -2.0033231 -2.0032510 -2.0032248 -2.0031463 -2.0031386 -2.0030521 -2.0023281 -2.0022630 -2.0022018 -2.0021345 -1.4575140 -0.4139955 -0.3895379 -0.3542125 -0.2490149 -0.1992459 0.2437616 0.2512804 0.3143831 0.3203109 0.3255684 0.3567222 0.3821210 0.4416793 0.4622950 0.4677805 0.4709438 0.4838308 0.5849444 0.5989721 0.6408448 0.6836134 0.7344679 0.8242578 0.8614928 0.8824007 0.9187282 0.9319037 1.0351649 1.0934986 1.1192462 1.1430919 1.1529622 1.1646905 1.1891876 1.1998536 1.2444226 1.2512980 1.2732063 1.2862288 1.3017365 1.3538846 1.4194535 1.4420578 1.4751634 1.5421443 1.6302415 1.6719015 1.7399387 1.8309486 1.8539027 1.8827937 1.9458422 1.9709149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 640.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.72000 0.58000 5503 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845175 -3.3836342 -3.3813798 -3.3805045 -3.3765246 -3.3758493 -2.0033121 -2.0032455 -2.0032237 -2.0031439 -2.0031426 -2.0030444 -2.0023248 -2.0022730 -2.0022058 -2.0021357 -1.4577235 -0.4096322 -0.3913541 -0.3561093 -0.2508527 -0.1988291 0.2442988 0.2552021 0.3133257 0.3191253 0.3247421 0.3597563 0.3787211 0.4425618 0.4630467 0.4709302 0.4750151 0.4856808 0.5841300 0.5923979 0.6425406 0.6799550 0.7363443 0.8311427 0.8522977 0.8784738 0.9317587 0.9402229 1.0423024 1.0807589 1.1132563 1.1279613 1.1488772 1.1772789 1.1918795 1.1938337 1.2442654 1.2512153 1.2589497 1.2850621 1.3007744 1.3691308 1.4134984 1.4303245 1.4857120 1.5534704 1.6416930 1.6747390 1.7273791 1.8177732 1.8527236 1.8810060 1.9192828 1.9511178 1.9953562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.58000 5504 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847222 -3.3836135 -3.3813983 -3.3803000 -3.3765450 -3.3758304 -2.0033134 -2.0032422 -2.0032269 -2.0031424 -2.0031389 -2.0030585 -2.0023216 -2.0022636 -2.0022106 -2.0021355 -1.4579047 -0.4051830 -0.3927530 -0.3585964 -0.2525215 -0.1984239 0.2439563 0.2596768 0.3124391 0.3180572 0.3241697 0.3626531 0.3756988 0.4438295 0.4633881 0.4737629 0.4779107 0.4875269 0.5823822 0.5877558 0.6417611 0.6766303 0.7379307 0.8360061 0.8435046 0.8826298 0.9438943 0.9519306 1.0425031 1.0667771 1.1082301 1.1196261 1.1459100 1.1804810 1.1908717 1.1945674 1.2306450 1.2533453 1.2556820 1.2850115 1.3000754 1.3824840 1.4090898 1.4239724 1.4936770 1.5654701 1.6517059 1.6834782 1.7143403 1.8059685 1.8408999 1.8792665 1.8959713 1.9396588 1.9858249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.58000 5505 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835956 -3.3814133 -3.3801330 -3.3765617 -3.3758142 -2.0033182 -2.0032363 -2.0032092 -2.0031493 -2.0031391 -2.0030523 -2.0023161 -2.0022690 -2.0022140 -2.0021326 -1.4580541 -0.4011901 -0.3932724 -0.3616084 -0.2539545 -0.1980526 0.2435170 0.2636973 0.3116774 0.3172014 0.3238866 0.3652075 0.3731511 0.4455667 0.4632198 0.4761699 0.4794943 0.4893999 0.5767117 0.5890461 0.6377957 0.6749143 0.7393734 0.8246483 0.8523514 0.8912214 0.9516780 0.9687462 1.0325399 1.0533628 1.1078999 1.1142153 1.1450561 1.1735612 1.1934223 1.1964318 1.2176434 1.2541662 1.2551685 1.2863405 1.2992826 1.3851305 1.4027041 1.4347864 1.5001117 1.5769874 1.6548696 1.6927580 1.7089610 1.7967400 1.8213289 1.8626015 1.8938212 1.9354385 1.9754742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 681.118 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.58000 5506 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3835825 -3.3814259 -3.3800060 -3.3765750 -3.3758024 -2.0033177 -2.0032347 -2.0032158 -2.0031693 -2.0031604 -2.0030667 -2.0023313 -2.0022673 -2.0022227 -2.0021314 -1.4581687 -0.3989765 -0.3917465 -0.3649985 -0.2550899 -0.1977427 0.2431716 0.2668671 0.3110085 0.3166038 0.3238701 0.3671367 0.3712777 0.4477395 0.4624452 0.4780506 0.4800782 0.4910532 0.5711578 0.5929849 0.6310358 0.6748953 0.7408217 0.8135072 0.8620290 0.9034316 0.9571638 0.9861790 1.0157289 1.0435525 1.1035798 1.1104010 1.1489857 1.1679966 1.1935505 1.1972508 1.2074278 1.2526291 1.2560539 1.2881523 1.2979103 1.3808873 1.3964467 1.4545620 1.5058651 1.5879696 1.6531108 1.6811901 1.7268395 1.7879220 1.8005361 1.8518625 1.8920107 1.9367885 1.9619815 1.9959051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.80000 0.58000 5507 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851050 -3.3835742 -3.3814336 -3.3799194 -3.3765838 -3.3757941 -2.0033111 -2.0032319 -2.0032178 -2.0031791 -2.0031646 -2.0030661 -2.0023206 -2.0022665 -2.0022269 -2.0021266 -1.4582464 -0.3986124 -0.3884475 -0.3684276 -0.2558759 -0.1975197 0.2429542 0.2690138 0.3104812 0.3162429 0.3240236 0.3679232 0.3705498 0.4501234 0.4611159 0.4793566 0.4801657 0.4922252 0.5671163 0.5986330 0.6227736 0.6756593 0.7421593 0.8051514 0.8691912 0.9186446 0.9601330 0.9906366 1.0084818 1.0389179 1.0896881 1.1101509 1.1571895 1.1675026 1.1911491 1.1976353 1.1985552 1.2515987 1.2562800 1.2903744 1.2965675 1.3760631 1.3925628 1.4718211 1.5116774 1.5988897 1.6494885 1.6664090 1.7443996 1.7749910 1.7913052 1.8493044 1.8908525 1.9292744 1.9537838 1.9939154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.58000 5508 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851495 -3.3835699 -3.3814380 -3.3798771 -3.3765888 -3.3757904 -2.0033191 -2.0032343 -2.0032225 -2.0031893 -2.0031789 -2.0030837 -2.0023188 -2.0022858 -2.0022308 -2.0021381 -1.4582857 -0.3986834 -0.3856876 -0.3710003 -0.2562779 -0.1974034 0.2428511 0.2700901 0.3101837 0.3160720 0.3241697 0.3677577 0.3707389 0.4520305 0.4597711 0.4800116 0.4801077 0.4928119 0.5650147 0.6055252 0.6143528 0.6762878 0.7430159 0.8006236 0.8729070 0.9336218 0.9584460 0.9789248 1.0150722 1.0421116 1.0754690 1.1099383 1.1613589 1.1741978 1.1860901 1.1913708 1.1979400 1.2509228 1.2562563 1.2920918 1.2952594 1.3730816 1.3907589 1.4809836 1.5163320 1.6082615 1.6450741 1.6550082 1.7554661 1.7637177 1.7898998 1.8511707 1.8953300 1.9105876 1.9544536 1.9981898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.26000 0.60000 5509 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852334 -3.3839648 -3.3811013 -3.3798501 -3.3763137 -3.3760427 -2.0033581 -2.0033400 -2.0031984 -2.0031737 -2.0030146 -2.0029650 -2.0023408 -2.0023033 -2.0021678 -2.0021064 -1.4541249 -0.4150270 -0.3844592 -0.3717843 -0.2250048 -0.2018036 0.2099729 0.2298729 0.3164517 0.3328960 0.3452441 0.3609408 0.3933115 0.4160513 0.4286759 0.4532691 0.4600416 0.4743745 0.5439700 0.5624365 0.5985568 0.6146652 0.8062251 0.8450204 0.8622899 0.9094364 0.9561851 0.9746092 1.0621131 1.1245057 1.1477230 1.1618516 1.1785158 1.1901350 1.2083344 1.2206997 1.2551987 1.2721602 1.2896271 1.3081057 1.3280583 1.3944903 1.4293215 1.4647775 1.4885302 1.6444879 1.6606014 1.7411241 1.7823613 1.8067005 1.8429662 1.8641974 1.9163359 1.9309188 1.9665741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1214.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 877.281 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.28000 0.60000 5510 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853415 -3.3839754 -3.3810915 -3.3797428 -3.3763235 -3.3760306 -2.0033397 -2.0033339 -2.0031874 -2.0031624 -2.0030140 -2.0029598 -2.0023382 -2.0022895 -2.0021567 -2.0020891 -1.4540553 -0.4112831 -0.3885779 -0.3718966 -0.2257182 -0.2003867 0.2089198 0.2295470 0.3154483 0.3351195 0.3443335 0.3618104 0.3919801 0.4178783 0.4265625 0.4522935 0.4606627 0.4750934 0.5435757 0.5636176 0.5916930 0.6140603 0.8134319 0.8478461 0.8614891 0.9046991 0.9460448 0.9685948 1.0805412 1.1297848 1.1593139 1.1648778 1.1752465 1.1864302 1.2103894 1.2236035 1.2637415 1.2703435 1.2853014 1.3145453 1.3336425 1.3865771 1.4084041 1.4631144 1.4882022 1.6474128 1.6729942 1.7500382 1.7699674 1.8097862 1.8525228 1.8752213 1.9136158 1.9419288 1.9654787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.60000 5511 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854076 -3.3839826 -3.3810856 -3.3796789 -3.3763308 -3.3760242 -2.0033524 -2.0033448 -2.0031888 -2.0031732 -2.0030086 -2.0029595 -2.0023365 -2.0022927 -2.0021699 -2.0020892 -1.4540134 -0.4079944 -0.3920878 -0.3719757 -0.2261963 -0.1994693 0.2082733 0.2292940 0.3148324 0.3374828 0.3428370 0.3623134 0.3911614 0.4199429 0.4244154 0.4515903 0.4610570 0.4753377 0.5432903 0.5665979 0.5854222 0.6136722 0.8182809 0.8512433 0.8618396 0.8985900 0.9386743 0.9659485 1.0977121 1.1314396 1.1571818 1.1653806 1.1816898 1.1862056 1.2073112 1.2275801 1.2570999 1.2723963 1.2860533 1.3252659 1.3414825 1.3756096 1.3896959 1.4651558 1.4873928 1.6474596 1.6910302 1.7465585 1.7584187 1.8172493 1.8430720 1.8931315 1.9119662 1.9548898 1.9765399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.32000 0.60000 5512 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854296 -3.3839857 -3.3810837 -3.3796589 -3.3763333 -3.3760219 -2.0033679 -2.0033554 -2.0031927 -2.0031778 -2.0030134 -2.0029661 -2.0023510 -2.0023120 -2.0021758 -2.0020909 -1.4539993 -0.4064731 -0.3936827 -0.3720040 -0.2263635 -0.1991527 0.2080564 0.2291976 0.3146245 0.3389974 0.3416260 0.3624769 0.3908778 0.4218130 0.4225361 0.4513367 0.4611905 0.4753778 0.5431796 0.5686412 0.5823087 0.6135392 0.8199871 0.8528168 0.8623364 0.8956149 0.9359972 0.9652353 1.1062096 1.1308936 1.1524430 1.1666128 1.1803673 1.1960496 1.2007733 1.2297055 1.2526966 1.2724611 1.2875650 1.3317192 1.3459546 1.3700783 1.3802035 1.4663020 1.4869269 1.6472801 1.7044154 1.7321592 1.7598784 1.8292075 1.8293165 1.8980299 1.9148622 1.9580173 1.9904508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.60000 5513 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836166 -3.3835399 -3.3814866 -3.3814090 -3.3764145 -3.3759547 -2.0033424 -2.0032591 -2.0032290 -2.0031485 -2.0031219 -2.0030355 -2.0022928 -2.0022636 -2.0021961 -2.0021079 -1.4567742 -0.4248885 -0.3833088 -0.3518788 -0.2432334 -0.2001120 0.2312732 0.2491940 0.3185387 0.3247656 0.3295587 0.3480195 0.3936498 0.4393547 0.4568264 0.4573478 0.4583095 0.4776345 0.5930400 0.6112255 0.6272642 0.6863552 0.7285188 0.8135013 0.8819312 0.8833496 0.9172880 0.9309530 1.0112184 1.1131300 1.1236028 1.1380387 1.1673549 1.1856470 1.1952349 1.2124598 1.2258885 1.2422952 1.2914769 1.2932105 1.3350716 1.3490354 1.4175944 1.4325724 1.4874254 1.5253814 1.6108645 1.6754202 1.7673681 1.8014359 1.8972746 1.8984053 1.9372638 1.9712987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.60000 5514 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838863 -3.3835434 -3.3814792 -3.3811386 -3.3764450 -3.3759257 -2.0033278 -2.0032726 -2.0032252 -2.0031489 -2.0031222 -2.0030428 -2.0023077 -2.0022761 -2.0021972 -2.0021334 -1.4570077 -0.4215447 -0.3854383 -0.3525223 -0.2449894 -0.1997050 0.2361373 0.2489249 0.3170360 0.3229777 0.3282983 0.3508362 0.3896166 0.4398174 0.4589445 0.4610189 0.4622358 0.4801168 0.5899633 0.6075072 0.6322487 0.6859735 0.7294993 0.8171559 0.8735263 0.8877889 0.9107739 0.9283377 1.0201201 1.1105461 1.1265100 1.1432169 1.1634191 1.1744847 1.1945082 1.2089081 1.2323060 1.2450101 1.2887048 1.2931124 1.3255271 1.3415950 1.4268661 1.4362080 1.4698832 1.5279687 1.6148520 1.6730629 1.7588075 1.8211707 1.8789519 1.8942375 1.9614346 1.9696808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 981.849 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.68000 0.60000 5515 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841660 -3.3835167 -3.3815027 -3.3808587 -3.3764726 -3.3758991 -2.0033248 -2.0032624 -2.0032256 -2.0031507 -2.0031305 -2.0030453 -2.0023120 -2.0022717 -2.0021994 -2.0021321 -1.4572258 -0.4177232 -0.3875034 -0.3537635 -0.2466775 -0.1993351 0.2407596 0.2491532 0.3156409 0.3210663 0.3272279 0.3538206 0.3857563 0.4401523 0.4600275 0.4644380 0.4672615 0.4823631 0.5869873 0.6021709 0.6364664 0.6829389 0.7316608 0.8231466 0.8672361 0.8823458 0.9119139 0.9342212 1.0301292 1.1035990 1.1187578 1.1549241 1.1584603 1.1620688 1.1964885 1.2044993 1.2384229 1.2485639 1.2842745 1.2896971 1.3070865 1.3518483 1.4216415 1.4511045 1.4549246 1.5350979 1.6222425 1.6726269 1.7482649 1.8327161 1.8653599 1.8876974 1.9559038 1.9849447 1.9928184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.70000 0.60000 5516 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844197 -3.3834919 -3.3815254 -3.3806059 -3.3764978 -3.3758756 -2.0033272 -2.0032578 -2.0032285 -2.0031500 -2.0031401 -2.0030552 -2.0023131 -2.0022783 -2.0022086 -2.0021368 -1.4574242 -0.4135087 -0.3894154 -0.3556101 -0.2482839 -0.1989791 0.2435053 0.2514228 0.3143923 0.3191377 0.3262702 0.3568588 0.3821520 0.4406796 0.4608227 0.4677194 0.4717607 0.4843816 0.5845608 0.5959161 0.6391007 0.6786261 0.7342969 0.8307485 0.8581389 0.8763087 0.9235302 0.9417658 1.0393189 1.0940988 1.1118607 1.1375804 1.1549533 1.1750827 1.1963172 1.2005710 1.2437038 1.2511742 1.2687280 1.2861925 1.3010154 1.3667521 1.4147785 1.4377586 1.4678011 1.5454577 1.6338383 1.6738307 1.7363459 1.8288150 1.8600400 1.8843371 1.9349905 1.9590096 1.9983111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 644.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.72000 0.60000 5517 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846404 -3.3834694 -3.3815447 -3.3803842 -3.3765195 -3.3758540 -2.0033116 -2.0032449 -2.0032209 -2.0031414 -2.0031286 -2.0030406 -2.0023041 -2.0022627 -2.0022047 -2.0021323 -1.4575992 -0.4090241 -0.3910710 -0.3580478 -0.2497726 -0.1986309 0.2440850 0.2558325 0.3132164 0.3174714 0.3253660 0.3597999 0.3789004 0.4415968 0.4612836 0.4707460 0.4752519 0.4862696 0.5825181 0.5899637 0.6394789 0.6744678 0.7368652 0.8397169 0.8441417 0.8788327 0.9389986 0.9497916 1.0440862 1.0822998 1.1065592 1.1245617 1.1513809 1.1845573 1.1920080 1.2009349 1.2456512 1.2491735 1.2552594 1.2854676 1.2995141 1.3830304 1.4072583 1.4282784 1.4792973 1.5572601 1.6478059 1.6781444 1.7237993 1.8180489 1.8502867 1.8873029 1.9057684 1.9444695 1.9911508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.74000 0.60000 5518 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848274 -3.3834501 -3.3815624 -3.3801985 -3.3765382 -3.3758363 -2.0033239 -2.0032420 -2.0032167 -2.0031481 -2.0031357 -2.0030590 -2.0023036 -2.0022728 -2.0022098 -2.0021312 -1.4577475 -0.4044875 -0.3923082 -0.3610277 -0.2510933 -0.1983014 0.2440263 0.2605708 0.3118831 0.3164632 0.3244806 0.3624661 0.3760800 0.4429998 0.4612802 0.4733871 0.4774466 0.4880983 0.5787727 0.5874427 0.6367907 0.6718010 0.7393678 0.8286792 0.8509075 0.8861986 0.9538952 0.9602397 1.0393191 1.0697317 1.1036683 1.1182962 1.1479167 1.1809470 1.1947979 1.2012354 1.2304607 1.2511325 1.2548440 1.2858015 1.2982757 1.3913909 1.3985024 1.4323888 1.4888975 1.5691661 1.6565379 1.6895076 1.7115145 1.8071252 1.8336000 1.8697782 1.9014512 1.9367943 1.9832320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.60000 5519 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3834343 -3.3815762 -3.3800509 -3.3765529 -3.3758221 -2.0033184 -2.0032369 -2.0032104 -2.0031564 -2.0031442 -2.0030550 -2.0023083 -2.0022559 -2.0022153 -2.0021232 -1.4578659 -0.4004309 -0.3927053 -0.3644412 -0.2521909 -0.1980098 0.2439122 0.2647448 0.3103758 0.3162725 0.3236110 0.3646660 0.3738233 0.4449366 0.4606846 0.4755544 0.4784483 0.4897811 0.5735544 0.5890278 0.6310078 0.6711164 0.7420232 0.8151707 0.8611217 0.8974606 0.9613061 0.9783052 1.0248549 1.0591335 1.1026672 1.1127998 1.1478316 1.1750647 1.1986578 1.2008907 1.2173535 1.2526231 1.2545853 1.2873960 1.2968908 1.3874078 1.3921493 1.4492481 1.4982085 1.5810030 1.6571319 1.6925558 1.7156588 1.7967768 1.8125326 1.8517006 1.9032718 1.9376434 1.9737077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.60000 5520 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850838 -3.3834236 -3.3815860 -3.3799440 -3.3765642 -3.3758120 -2.0033204 -2.0032352 -2.0032128 -2.0031759 -2.0031546 -2.0030548 -2.0022894 -2.0022672 -2.0022257 -2.0021266 -1.4579523 -0.3981039 -0.3912412 -0.3680602 -0.2530145 -0.1977799 0.2438504 0.2679410 0.3089906 0.3166451 0.3227851 0.3661925 0.3722776 0.4473250 0.4594083 0.4771662 0.4786757 0.4910967 0.5691423 0.5929788 0.6232668 0.6716595 0.7448208 0.8039410 0.8691882 0.9124378 0.9654974 0.9949854 1.0089636 1.0512608 1.1004974 1.1021246 1.1546900 1.1724777 1.1980555 1.2006550 1.2069391 1.2530869 1.2542965 1.2895054 1.2956113 1.3795786 1.3892221 1.4656900 1.5087592 1.5927840 1.6533806 1.6801555 1.7350404 1.7824991 1.7979471 1.8434592 1.9019573 1.9407632 1.9625527 1.9935503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.80000 0.60000 5521 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851499 -3.3834172 -3.3815921 -3.3798796 -3.3765707 -3.3758058 -2.0033241 -2.0032337 -2.0032090 -2.0031800 -2.0031625 -2.0030616 -2.0022951 -2.0022846 -2.0022256 -2.0021277 -1.4580049 -0.3975857 -0.3883905 -0.3713279 -0.2535251 -0.1976323 0.2438330 0.2699339 0.3080306 0.3171920 0.3221125 0.3669320 0.3715264 0.4498397 0.4576176 0.4781574 0.4786007 0.4919064 0.5663271 0.5985901 0.6150018 0.6724220 0.7472627 0.7961690 0.8741931 0.9297102 0.9653569 0.9856464 1.0189055 1.0469518 1.0845223 1.1014970 1.1647412 1.1731617 1.1921186 1.1994495 1.2017162 1.2532234 1.2540859 1.2909457 1.2945830 1.3741818 1.3873732 1.4752972 1.5194090 1.6046543 1.6473441 1.6677420 1.7498470 1.7680657 1.7935010 1.8419720 1.9026324 1.9290674 1.9624931 1.9901765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1208.674 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.82000 0.60000 5522 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851720 -3.3834156 -3.3815943 -3.3798585 -3.3765735 -3.3758042 -2.0033236 -2.0032379 -2.0032221 -2.0031883 -2.0031741 -2.0030799 -2.0022951 -2.0022854 -2.0022291 -2.0021355 -1.4580225 -0.3975467 -0.3868770 -0.3728474 -0.2536981 -0.1975818 0.2438315 0.2706102 0.3076851 0.3174604 0.3218254 0.3670997 0.3713514 0.4512650 0.4564392 0.4784805 0.4785400 0.4921743 0.5653680 0.6035635 0.6090779 0.6727482 0.7482992 0.7933055 0.8758808 0.9419420 0.9592791 0.9797714 1.0268117 1.0468753 1.0751254 1.1013156 1.1685869 1.1783500 1.1845035 1.1973058 1.2017585 1.2532436 1.2537451 1.2917391 1.2940620 1.3722789 1.3866953 1.4782060 1.5241472 1.6113944 1.6425848 1.6623907 1.7580789 1.7593415 1.7929432 1.8426183 1.9065863 1.9175057 1.9646870 1.9911607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.26000 0.62000 5523 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852751 -3.3838086 -3.3812535 -3.3798053 -3.3763352 -3.3760206 -2.0033443 -2.0033363 -2.0031912 -2.0031639 -2.0030254 -2.0029862 -2.0023392 -2.0023067 -2.0021615 -2.0020985 -1.4543432 -0.4128182 -0.3851421 -0.3728051 -0.2273423 -0.2007694 0.2104925 0.2336682 0.3137172 0.3337033 0.3442930 0.3603571 0.3917116 0.4191314 0.4299031 0.4542492 0.4606834 0.4745956 0.5482955 0.5650562 0.6017800 0.6168722 0.8049874 0.8472601 0.8618740 0.9045021 0.9463972 0.9652548 1.0649412 1.1206909 1.1540972 1.1687848 1.1753265 1.1856961 1.2101140 1.2201032 1.2553820 1.2726574 1.2897230 1.3100720 1.3293774 1.3866083 1.4122871 1.4550198 1.4781130 1.6500001 1.6670043 1.7424156 1.7789075 1.8092495 1.8535167 1.8773108 1.9204389 1.9350207 1.9679451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.28000 0.62000 5524 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853624 -3.3838175 -3.3812455 -3.3797193 -3.3763433 -3.3760121 -2.0033374 -2.0033319 -2.0031901 -2.0031648 -2.0030269 -2.0029700 -2.0023357 -2.0022890 -2.0021603 -2.0020916 -1.4542961 -0.4091207 -0.3890924 -0.3729450 -0.2280099 -0.1995651 0.2097268 0.2334125 0.3128072 0.3359842 0.3431759 0.3610660 0.3905335 0.4211243 0.4278216 0.4534701 0.4613581 0.4749889 0.5479627 0.5666316 0.5959963 0.6165171 0.8113928 0.8502346 0.8599032 0.9001087 0.9372243 0.9606549 1.0836254 1.1249874 1.1607128 1.1674270 1.1791750 1.1814790 1.2090859 1.2253251 1.2577452 1.2717562 1.2859931 1.3190896 1.3344729 1.3755684 1.3935105 1.4566687 1.4786422 1.6518720 1.6813986 1.7470557 1.7613429 1.8128684 1.8481774 1.8982846 1.9196441 1.9516206 1.9714630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.62000 5525 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854064 -3.3838216 -3.3812415 -3.3796769 -3.3763482 -3.3760076 -2.0033453 -2.0033324 -2.0031879 -2.0031719 -2.0030146 -2.0029622 -2.0023330 -2.0023028 -2.0021733 -2.0020905 -1.4542724 -0.4064585 -0.3918795 -0.3730206 -0.2283658 -0.1989314 0.2093351 0.2332523 0.3123500 0.3380659 0.3417213 0.3614139 0.3899280 0.4232011 0.4257566 0.4530268 0.4617132 0.4750738 0.5477324 0.5685988 0.5920221 0.6163413 0.8150685 0.8536818 0.8579148 0.8965354 0.9317437 0.9589820 1.0976144 1.1268227 1.1517411 1.1722557 1.1771214 1.1917867 1.2032684 1.2299635 1.2516010 1.2734587 1.2857840 1.3292246 1.3394501 1.3657260 1.3796268 1.4590954 1.4786651 1.6514192 1.7014393 1.7296775 1.7591640 1.8219723 1.8354986 1.9085630 1.9243913 1.9606406 1.9860884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.62000 5526 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834759 -3.3833952 -3.3816339 -3.3815522 -3.3763829 -3.3759855 -2.0033398 -2.0032705 -2.0032296 -2.0031693 -2.0031067 -2.0030357 -2.0022975 -2.0022711 -2.0021904 -2.0021089 -1.4565470 -0.4277271 -0.3814243 -0.3515458 -0.2417233 -0.2001332 0.2264959 0.2489400 0.3202188 0.3271312 0.3310241 0.3451809 0.3977344 0.4385648 0.4523751 0.4543138 0.4563919 0.4756194 0.5983875 0.6132249 0.6208083 0.6866542 0.7255004 0.8111371 0.8765581 0.8898542 0.9175952 0.9420657 1.0063396 1.1089786 1.1181415 1.1473514 1.1705007 1.1887218 1.2012736 1.2153588 1.2203719 1.2433477 1.2931476 1.2938019 1.3336314 1.3656027 1.4010131 1.4370119 1.5056121 1.5217609 1.6050799 1.6778138 1.7641498 1.7864659 1.8912458 1.9178300 1.9190164 1.9746945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1183.816 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.64000 0.62000 5527 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837535 -3.3833990 -3.3816263 -3.3812738 -3.3764139 -3.3759551 -2.0033413 -2.0032626 -2.0032269 -2.0031512 -2.0031088 -2.0030354 -2.0023110 -2.0022669 -2.0021978 -2.0021115 -1.4567560 -0.4247299 -0.3834339 -0.3521475 -0.2432713 -0.1996691 0.2311451 0.2485398 0.3185919 0.3250139 0.3299359 0.3479488 0.3935660 0.4387538 0.4562016 0.4575866 0.4589005 0.4781977 0.5943779 0.6096911 0.6267116 0.6860674 0.7261794 0.8147317 0.8801313 0.8825320 0.9125735 0.9349597 1.0148760 1.1073444 1.1312403 1.1432567 1.1672793 1.1820709 1.2033764 1.2124779 1.2256657 1.2415213 1.2900087 1.2943828 1.3364586 1.3501717 1.4140667 1.4300707 1.4853076 1.5235836 1.6081980 1.6749911 1.7637170 1.8040251 1.8957636 1.9002515 1.9386941 1.9699925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.62000 5528 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840450 -3.3833715 -3.3816507 -3.3809816 -3.3764426 -3.3759275 -2.0033216 -2.0032521 -2.0032241 -2.0031536 -2.0031178 -2.0030393 -2.0023026 -2.0022752 -2.0022017 -2.0021227 -1.4569537 -0.4212071 -0.3854420 -0.3533395 -0.2447273 -0.1992932 0.2361765 0.2482542 0.3170339 0.3226124 0.3290021 0.3508950 0.3895345 0.4387351 0.4576599 0.4610896 0.4636778 0.4806082 0.5899586 0.6049079 0.6318460 0.6825710 0.7281917 0.8213091 0.8740537 0.8819239 0.9077962 0.9381121 1.0249738 1.1025289 1.1276884 1.1548699 1.1637925 1.1687671 1.2030880 1.2097835 1.2319106 1.2439698 1.2865165 1.2936190 1.3226542 1.3508405 1.4227915 1.4329609 1.4663375 1.5294980 1.6143573 1.6741139 1.7552460 1.8228529 1.8824478 1.8922544 1.9586243 1.9694749 1.9975847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.62000 5529 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843135 -3.3833452 -3.3816747 -3.3807140 -3.3764693 -3.3759022 -2.0033257 -2.0032627 -2.0032240 -2.0031483 -2.0031253 -2.0030444 -2.0023126 -2.0022674 -2.0022015 -2.0021331 -1.4571364 -0.4172264 -0.3873665 -0.3551300 -0.2461042 -0.1989660 0.2407244 0.2489052 0.3156140 0.3200396 0.3281175 0.3539146 0.3857374 0.4388848 0.4585297 0.4644664 0.4684789 0.4828123 0.5858326 0.5992356 0.6353281 0.6777035 0.7310413 0.8292326 0.8675015 0.8747465 0.9152333 0.9449597 1.0352522 1.0971316 1.1184201 1.1485637 1.1603403 1.1723896 1.1998556 1.2080679 1.2379809 1.2479028 1.2804294 1.2893526 1.3063164 1.3645318 1.4146377 1.4480312 1.4519266 1.5384675 1.6249721 1.6745803 1.7446343 1.8311439 1.8709544 1.8879893 1.9479426 1.9670106 1.9911758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.62000 5530 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845512 -3.3833216 -3.3816965 -3.3804771 -3.3764931 -3.3758792 -2.0033173 -2.0032597 -2.0032280 -2.0031492 -2.0031350 -2.0030458 -2.0023104 -2.0022790 -2.0022080 -2.0021353 -1.4573005 -0.4128780 -0.3891220 -0.3575098 -0.2473921 -0.1986634 0.2431089 0.2520251 0.3141984 0.3176485 0.3271898 0.3568731 0.3822578 0.4394013 0.4590594 0.4676381 0.4724773 0.4848405 0.5823736 0.5932113 0.6366827 0.6728507 0.7341592 0.8371854 0.8540006 0.8761363 0.9295385 0.9527114 1.0431153 1.0905904 1.1091528 1.1328359 1.1572016 1.1835533 1.1946269 1.2073699 1.2431307 1.2515329 1.2638146 1.2859923 1.3007705 1.3816678 1.4051603 1.4370608 1.4652789 1.5494115 1.6397993 1.6763700 1.7329634 1.8263493 1.8595030 1.8914980 1.9202979 1.9486070 1.9939424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.990 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.62000 5531 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847556 -3.3833001 -3.3817156 -3.3802724 -3.3765132 -3.3758596 -2.0033232 -2.0032511 -2.0032205 -2.0031419 -2.0031254 -2.0030402 -2.0023065 -2.0022682 -2.0022037 -2.0021289 -1.4574428 -0.4082928 -0.3906123 -0.3604406 -0.2485616 -0.1983775 0.2437001 0.2569846 0.3122608 0.3161896 0.3261634 0.3596185 0.3791898 0.4404112 0.4591817 0.4704943 0.4752944 0.4867434 0.5791972 0.5883009 0.6351821 0.6692834 0.7374383 0.8332415 0.8523915 0.8822882 0.9470579 0.9604621 1.0438562 1.0822520 1.1017955 1.1237187 1.1530749 1.1866284 1.1937004 1.2071354 1.2447573 1.2471906 1.2541585 1.2853983 1.2987415 1.3936222 1.3968043 1.4344298 1.4776956 1.5612784 1.6545018 1.6822807 1.7207949 1.8167022 1.8443223 1.8807008 1.9075775 1.9389681 1.9880383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.62000 5532 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849237 -3.3832834 -3.3817314 -3.3801065 -3.3765303 -3.3758437 -2.0033309 -2.0032439 -2.0032205 -2.0031691 -2.0031417 -2.0030664 -2.0023209 -2.0022808 -2.0022289 -2.0021336 -1.4575603 -0.4036960 -0.3916899 -0.3638419 -0.2495716 -0.1981169 0.2438491 0.2620824 0.3097642 0.3159072 0.3249982 0.3619823 0.3766242 0.4419793 0.4587523 0.4729087 0.4768299 0.4884981 0.5752059 0.5866028 0.6304495 0.6677819 0.7410842 0.8191153 0.8617933 0.8922593 0.9637572 0.9702473 1.0337210 1.0736334 1.0970857 1.1198933 1.1490133 1.1809176 1.1984759 1.2064027 1.2286909 1.2493436 1.2553177 1.2857470 1.2969898 1.3845613 1.3974811 1.4465803 1.4895051 1.5733394 1.6598027 1.6958548 1.7112000 1.8055199 1.8251292 1.8551304 1.9134926 1.9362584 1.9807292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.76000 0.62000 5533 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850527 -3.3832698 -3.3817428 -3.3799791 -3.3765433 -3.3758312 -2.0033312 -2.0032399 -2.0032000 -2.0031748 -2.0031497 -2.0030496 -2.0022919 -2.0022742 -2.0022253 -2.0021266 -1.4576506 -0.3996074 -0.3919907 -0.3675501 -0.2503767 -0.1978968 0.2439496 0.2665199 0.3073075 0.3164125 0.3236974 0.3638095 0.3746783 0.4441176 0.4576368 0.4748168 0.4773669 0.4899664 0.5709946 0.5882359 0.6233276 0.6678972 0.7452946 0.8056365 0.8703989 0.9062583 0.9705355 0.9892096 1.0166460 1.0658967 1.0947703 1.1114416 1.1515377 1.1778795 1.2006225 1.2049929 1.2164219 1.2506578 1.2558753 1.2876491 1.2957674 1.3756788 1.3941193 1.4624273 1.5032420 1.5857914 1.6573522 1.6930960 1.7236217 1.7916588 1.8061395 1.8405982 1.9131051 1.9434720 1.9707475 1.9994316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 960.504 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.78000 0.62000 5534 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851393 -3.3832610 -3.3817507 -3.3798926 -3.3765517 -3.3758227 -2.0033173 -2.0032370 -2.0031950 -2.0031752 -2.0031504 -2.0030494 -2.0022886 -2.0022685 -2.0022235 -2.0021230 -1.4577120 -0.3971760 -0.3907149 -0.3712098 -0.2509376 -0.1977365 0.2440477 0.2698155 0.3053423 0.3174319 0.3222823 0.3649863 0.3734320 0.4467096 0.4557956 0.4761332 0.4773846 0.4909930 0.5677841 0.5921950 0.6152707 0.6686059 0.7498424 0.7944495 0.8764027 0.9235709 0.9728550 0.9940044 1.0140587 1.0591435 1.0932627 1.0961367 1.1613108 1.1773867 1.1971816 1.2042998 1.2082651 1.2512586 1.2561558 1.2888989 1.2955277 1.3690087 1.3910608 1.4726824 1.5186392 1.5989076 1.6511610 1.6815489 1.7419009 1.7749109 1.7967265 1.8350197 1.9112695 1.9452855 1.9645347 1.9898743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.62000 5535 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851838 -3.3832566 -3.3817548 -3.3798500 -3.3765566 -3.3758188 -2.0033225 -2.0032364 -2.0031937 -2.0031829 -2.0031596 -2.0030518 -2.0022947 -2.0022816 -2.0022228 -2.0021312 -1.4577429 -0.3965299 -0.3886477 -0.3739017 -0.2512258 -0.1976521 0.2441105 0.2715863 0.3042321 0.3186347 0.3209248 0.3655212 0.3728556 0.4493249 0.4535647 0.4768013 0.4772713 0.4915073 0.5660927 0.5973084 0.6079672 0.6691393 0.7534022 0.7874386 0.8794572 0.9417123 0.9660468 0.9838218 1.0321660 1.0524781 1.0814555 1.0931145 1.1721531 1.1780083 1.1881329 1.2044659 1.2047474 1.2514717 1.2561110 1.2890648 1.2957174 1.3653556 1.3893514 1.4771024 1.5294392 1.6109065 1.6432034 1.6724341 1.7532807 1.7632038 1.7942703 1.8339017 1.9118348 1.9331866 1.9716227 1.9861277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.26000 0.64000 5536 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853060 -3.3836474 -3.3814108 -3.3797707 -3.3763563 -3.3760007 -2.0033384 -2.0033285 -2.0031929 -2.0031665 -2.0030392 -2.0029878 -2.0023380 -2.0022943 -2.0021644 -2.0020998 -1.4545852 -0.4104478 -0.3857771 -0.3739099 -0.2297750 -0.1998371 0.2113418 0.2377530 0.3107074 0.3343062 0.3428597 0.3604515 0.3899785 0.4224736 0.4313412 0.4554276 0.4616188 0.4746301 0.5524475 0.5672233 0.6065316 0.6189957 0.8040731 0.8490323 0.8597401 0.9022729 0.9369215 0.9565694 1.0680379 1.1160541 1.1582570 1.1659186 1.1730378 1.1886637 1.2093320 1.2202556 1.2533005 1.2729530 1.2892822 1.3135750 1.3305639 1.3776643 1.3970709 1.4487537 1.4690497 1.6554786 1.6736561 1.7422453 1.7707741 1.8101266 1.8525383 1.8988568 1.9271067 1.9428956 1.9696774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.28000 0.64000 5537 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853719 -3.3836533 -3.3814043 -3.3797071 -3.3763624 -3.3759942 -2.0033393 -2.0033223 -2.0031877 -2.0031672 -2.0030330 -2.0029703 -2.0023306 -2.0023016 -2.0021611 -2.0020937 -1.4545565 -0.4070554 -0.3893209 -0.3740510 -0.2303435 -0.1988889 0.2108174 0.2375733 0.3099475 0.3365257 0.3415929 0.3610178 0.3890110 0.4245297 0.4293425 0.4548872 0.4622453 0.4747836 0.5520840 0.5686681 0.6022477 0.6188629 0.8095082 0.8509640 0.8573280 0.8992781 0.9294760 0.9531186 1.0849964 1.1205773 1.1525187 1.1652521 1.1830798 1.1879431 1.2056437 1.2270747 1.2499789 1.2731259 1.2866837 1.3242721 1.3344957 1.3654892 1.3814590 1.4519258 1.4702111 1.6563364 1.6901938 1.7350651 1.7596736 1.8161715 1.8412669 1.9169843 1.9299272 1.9577715 1.9783198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.30000 0.64000 5538 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853940 -3.3836550 -3.3814023 -3.3796854 -3.3763648 -3.3759919 -2.0033395 -2.0033191 -2.0031863 -2.0031691 -2.0030472 -2.0029581 -2.0023414 -2.0023063 -2.0021866 -2.0020960 -1.4545469 -0.4055318 -0.3908950 -0.3740997 -0.2305393 -0.1985630 0.2106394 0.2375020 0.3096939 0.3378813 0.3405719 0.3612038 0.3886833 0.4259902 0.4279218 0.4546906 0.4624624 0.4747966 0.5519292 0.5694913 0.6005173 0.6188245 0.8115840 0.8520666 0.8561742 0.8979880 0.9265568 0.9522382 1.0925603 1.1228440 1.1461992 1.1654650 1.1856725 1.1958146 1.1989272 1.2308214 1.2452866 1.2738743 1.2862896 1.3333065 1.3340281 1.3591016 1.3744929 1.4535437 1.4705477 1.6559787 1.7112439 1.7136040 1.7599403 1.8227319 1.8320803 1.9192671 1.9372117 1.9603347 1.9875826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.60000 0.64000 5539 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833306 -3.3832464 -3.3817841 -3.3816976 -3.3763495 -3.3760167 -2.0033263 -2.0032710 -2.0032272 -2.0031467 -2.0030652 -2.0030340 -2.0022949 -2.0022695 -2.0021822 -2.0021080 -1.4563482 -0.4301955 -0.3796817 -0.3512536 -0.2404149 -0.2002677 0.2221810 0.2489075 0.3220195 0.3295143 0.3322931 0.3424054 0.4019337 0.4379719 0.4478893 0.4512881 0.4548859 0.4735614 0.6043910 0.6140437 0.6148907 0.6867269 0.7229917 0.8094677 0.8710517 0.8968867 0.9185892 0.9543598 1.0021529 1.1045287 1.1129781 1.1537588 1.1722615 1.1908645 1.1980048 1.2179772 1.2184642 1.2511329 1.2947653 1.2949846 1.3319230 1.3617121 1.4022249 1.4484524 1.5205537 1.5253644 1.6010361 1.6805330 1.7411725 1.7867152 1.8675800 1.9157191 1.9362453 1.9791637 1.9968104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.64000 5540 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836157 -3.3832510 -3.3817760 -3.3814130 -3.3763818 -3.3759859 -2.0033294 -2.0032655 -2.0032259 -2.0031522 -2.0030804 -2.0030272 -2.0022920 -2.0022671 -2.0021900 -2.0021090 -1.4565289 -0.4275765 -0.3815210 -0.3518091 -0.2418226 -0.1996658 0.2263581 0.2483438 0.3202724 0.3273388 0.3314452 0.3450907 0.3976380 0.4378301 0.4525381 0.4544158 0.4565035 0.4761379 0.5993729 0.6110634 0.6214313 0.6861368 0.7231178 0.8127250 0.8753251 0.8880560 0.9154604 0.9441853 1.0101258 1.1026401 1.1281630 1.1506306 1.1694699 1.1863447 1.2070055 1.2155568 1.2212121 1.2431458 1.2909268 1.2956671 1.3351054 1.3659157 1.3984593 1.4355433 1.5020836 1.5221951 1.6026782 1.6773406 1.7605740 1.7886254 1.8902031 1.9149442 1.9244695 1.9728800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 830.036 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.64000 5541 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839183 -3.3832228 -3.3818025 -3.3811113 -3.3764123 -3.3759567 -2.0033402 -2.0032618 -2.0032264 -2.0031532 -2.0031079 -2.0030338 -2.0023101 -2.0022798 -2.0022002 -2.0021181 -1.4567022 -0.4243943 -0.3834177 -0.3529476 -0.2430976 -0.1992133 0.2312372 0.2477656 0.3185556 0.3247237 0.3307278 0.3479712 0.3934379 0.4374118 0.4551705 0.4577925 0.4603138 0.4786223 0.5933722 0.6072484 0.6273059 0.6823319 0.7245866 0.8196691 0.8763122 0.8829187 0.9091590 0.9432984 1.0200364 1.0978328 1.1368858 1.1518868 1.1673359 1.1764979 1.2081318 1.2151718 1.2260359 1.2396442 1.2871970 1.2955431 1.3358525 1.3554067 1.4142788 1.4255327 1.4815580 1.5262638 1.6071440 1.6760777 1.7595457 1.8067186 1.8929430 1.9002115 1.9431133 1.9647945 1.9973485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.66000 0.64000 5542 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841991 -3.3831948 -3.3818274 -3.3808298 -3.3764396 -3.3759295 -2.0033201 -2.0032527 -2.0032127 -2.0031451 -2.0031113 -2.0030368 -2.0023013 -2.0022705 -2.0021963 -2.0021217 -1.4568648 -0.4207034 -0.3852927 -0.3546769 -0.2442718 -0.1988616 0.2363969 0.2476099 0.3169717 0.3217647 0.3300126 0.3509508 0.3894555 0.4371736 0.4562229 0.4612209 0.4652193 0.4809746 0.5875534 0.6024494 0.6314773 0.6770382 0.7271489 0.8279753 0.8733796 0.8775722 0.9093523 0.9487659 1.0307761 1.0931038 1.1304633 1.1585426 1.1614538 1.1723819 1.2033020 1.2150003 1.2322852 1.2428024 1.2833373 1.2938279 1.3199306 1.3628207 1.4155336 1.4336171 1.4640806 1.5334079 1.6162239 1.6761992 1.7513967 1.8238714 1.8840790 1.8911513 1.9535920 1.9699510 1.9759183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.64000 5543 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844538 -3.3831696 -3.3818512 -3.3805775 -3.3764650 -3.3759054 -2.0033235 -2.0032644 -2.0032041 -2.0031488 -2.0031249 -2.0030441 -2.0023108 -2.0022822 -2.0022047 -2.0021256 -1.4570133 -0.4165778 -0.3870669 -0.3569914 -0.2453610 -0.1985705 0.2406800 0.2489384 0.3154274 0.3187629 0.3291816 0.3539041 0.3857608 0.4372853 0.4568125 0.4644992 0.4696283 0.4831574 0.5825430 0.5967141 0.6336136 0.6716578 0.7303315 0.8357618 0.8644737 0.8750440 0.9205914 0.9561982 1.0404613 1.0884241 1.1208213 1.1424725 1.1618800 1.1813901 1.1975018 1.2129537 1.2381671 1.2476211 1.2755425 1.2889128 1.3058380 1.3793597 1.4044957 1.4462241 1.4547522 1.5426885 1.6298834 1.6770623 1.7409974 1.8289801 1.8697697 1.8935862 1.9360552 1.9500111 1.9887850 1.9991794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.64000 5544 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846752 -3.3831471 -3.3818718 -3.3803562 -3.3764870 -3.3758839 -2.0033233 -2.0032578 -2.0032074 -2.0031408 -2.0031134 -2.0030394 -2.0023110 -2.0022716 -2.0022026 -2.0021231 -1.4571449 -0.4121147 -0.3886591 -0.3598608 -0.2463596 -0.1983141 0.2425935 0.2530482 0.3131846 0.3166826 0.3281812 0.3566979 0.3824562 0.4378675 0.4570139 0.4675213 0.4730230 0.4851940 0.5785943 0.5908733 0.6331210 0.6673434 0.7339620 0.8366743 0.8578472 0.8797454 0.9371457 0.9639095 1.0456702 1.0835920 1.1105828 1.1302580 1.1587211 1.1900131 1.1924129 1.2115466 1.2428282 1.2509249 1.2603676 1.2857221 1.3008181 1.3912164 1.3982304 1.4409203 1.4674536 1.5537320 1.6470726 1.6792308 1.7302000 1.8238001 1.8539005 1.8927475 1.9130890 1.9403037 1.9895281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.64000 5545 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848621 -3.3831284 -3.3818892 -3.3801705 -3.3765060 -3.3758662 -2.0033304 -2.0032544 -2.0032081 -2.0031650 -2.0031318 -2.0030369 -2.0023038 -2.0022824 -2.0022200 -2.0021296 -1.4572566 -0.4074548 -0.3899808 -0.3632233 -0.2472452 -0.1980837 0.2431505 0.2586170 0.3099002 0.3160644 0.3269649 0.3591820 0.3796174 0.4390071 0.4567214 0.4701662 0.4751612 0.4870750 0.5753965 0.5863681 0.6294270 0.6649970 0.7381839 0.8249262 0.8641970 0.8882055 0.9563994 0.9712738 1.0411146 1.0794752 1.1007040 1.1250608 1.1533790 1.1856874 1.1975501 1.2100432 1.2393161 1.2472380 1.2560910 1.2850874 1.2982929 1.3806080 1.4047375 1.4468382 1.4808482 1.5656507 1.6599613 1.6874129 1.7194087 1.8140783 1.8363066 1.8637032 1.9209208 1.9348817 1.9847884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1214.968 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.74000 0.64000 5546 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850109 -3.3831137 -3.3819033 -3.3800236 -3.3765207 -3.3758521 -2.0033312 -2.0032546 -2.0032073 -2.0031696 -2.0031442 -2.0030607 -2.0023157 -2.0022843 -2.0022283 -2.0021305 -1.4573461 -0.4028366 -0.3909014 -0.3669583 -0.2479850 -0.1978834 0.2434113 0.2641859 0.3063773 0.3163320 0.3255315 0.3612184 0.3773411 0.4407441 0.4557896 0.4723306 0.4761531 0.4887077 0.5721906 0.5848380 0.6229913 0.6645174 0.7432834 0.8105753 0.8727710 0.9007284 0.9734433 0.9814060 1.0266380 1.0765015 1.0926722 1.1207713 1.1501781 1.1824185 1.2008502 1.2082299 1.2258072 1.2486137 1.2574900 1.2857238 1.2966906 1.3704184 1.4021090 1.4616090 1.4960800 1.5783547 1.6607575 1.7016021 1.7141955 1.8010974 1.8167474 1.8410367 1.9223780 1.9414169 1.9783810 1.9995253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.736 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.64000 5547 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851193 -3.3831027 -3.3819130 -3.3799165 -3.3765313 -3.3758418 -2.0033301 -2.0032428 -2.0032011 -2.0031753 -2.0031439 -2.0030495 -2.0022933 -2.0022773 -2.0022253 -2.0021267 -1.4574115 -0.3987796 -0.3911291 -0.3708250 -0.2485438 -0.1977251 0.2436139 0.2690140 0.3031348 0.3172264 0.3238997 0.3626921 0.3757129 0.4430624 0.4541160 0.4739492 0.4763885 0.4899575 0.5691267 0.5865501 0.6151738 0.6649771 0.7494136 0.7969857 0.8794968 0.9171484 0.9790062 0.9991966 1.0105687 1.0725282 1.0877028 1.1076388 1.1566653 1.1816154 1.2005425 1.2056539 1.2165498 1.2493709 1.2586182 1.2869795 1.2962143 1.3622914 1.3979864 1.4726935 1.5146255 1.5920099 1.6554054 1.6950083 1.7313640 1.7841429 1.8012177 1.8306957 1.9190050 1.9534488 1.9668806 1.9905045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.730 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.64000 5548 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851851 -3.3830961 -3.3819188 -3.3798523 -3.3765381 -3.3758355 -2.0033311 -2.0032408 -2.0031939 -2.0031860 -2.0031510 -2.0030458 -2.0022994 -2.0022848 -2.0022241 -2.0021279 -1.4574513 -0.3963268 -0.3901814 -0.3742531 -0.2488923 -0.1976231 0.2437605 0.2724402 0.3007011 0.3186000 0.3221246 0.3635543 0.3747579 0.4458259 0.4517427 0.4749456 0.4763118 0.4907243 0.5670035 0.5904571 0.6074858 0.6655493 0.7561109 0.7855511 0.8836468 0.9360060 0.9770550 0.9892252 1.0269003 1.0651680 1.0854245 1.0920430 1.1680645 1.1817364 1.1929158 1.2047701 1.2121460 1.2496419 1.2592354 1.2870823 1.2968893 1.3568916 1.3951062 1.4782629 1.5308779 1.6064265 1.6468814 1.6844717 1.7467949 1.7691681 1.7947974 1.8265785 1.9168229 1.9490188 1.9661851 1.9899557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.64000 5549 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852071 -3.3830937 -3.3819205 -3.3798303 -3.3765404 -3.3758333 -2.0033225 -2.0032356 -2.0031852 -2.0031786 -2.0031505 -2.0030272 -2.0022981 -2.0022833 -2.0022171 -2.0021270 -1.4574647 -0.3957099 -0.3892328 -0.3758284 -0.2490106 -0.1975875 0.2438159 0.2737180 0.2997602 0.3201184 0.3204828 0.3638332 0.3744490 0.4484466 0.4492516 0.4752889 0.4762494 0.4909827 0.5662554 0.5936013 0.6030630 0.6657863 0.7600875 0.7799601 0.8850557 0.9509006 0.9649400 0.9867894 1.0443806 1.0535475 1.0850347 1.0853166 1.1786839 1.1800684 1.1854967 1.2048270 1.2110547 1.2497610 1.2595119 1.2870506 1.2975538 1.3549784 1.3941135 1.4799882 1.5373781 1.6157749 1.6402692 1.6794321 1.7530519 1.7629297 1.7938261 1.8256866 1.9164061 1.9422646 1.9694343 1.9935874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.26000 0.66000 5550 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853260 -3.3834810 -3.3815720 -3.3797475 -3.3763766 -3.3759815 -2.0033328 -2.0033232 -2.0031907 -2.0031687 -2.0030456 -2.0029881 -2.0023314 -2.0022950 -2.0021635 -2.0021011 -1.4548470 -0.4080345 -0.3862581 -0.3750748 -0.2322898 -0.1990111 0.2125055 0.2421231 0.3074974 0.3346636 0.3409337 0.3612237 0.3881816 0.4259709 0.4330219 0.4568276 0.4627498 0.4745302 0.5561171 0.5691929 0.6123826 0.6211740 0.8036231 0.8482630 0.8577857 0.9031593 0.9285293 0.9485077 1.0702174 1.1119415 1.1531437 1.1588295 1.1753014 1.1958174 1.2059575 1.2216078 1.2483149 1.2735032 1.2885317 1.3171544 1.3327127 1.3690143 1.3838650 1.4448962 1.4620495 1.6607101 1.6800872 1.7377032 1.7644413 1.8122936 1.8466645 1.9179833 1.9350945 1.9505689 1.9704532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.28000 0.66000 5551 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853701 -3.3834853 -3.3815683 -3.3797050 -3.3763806 -3.3759772 -2.0033270 -2.0033189 -2.0031930 -2.0031626 -2.0030606 -2.0029908 -2.0023338 -2.0023107 -2.0021634 -2.0021047 -1.4548323 -0.4053392 -0.3890268 -0.3751923 -0.2327109 -0.1983549 0.2121848 0.2420196 0.3069397 0.3366692 0.3396060 0.3616324 0.3874859 0.4278197 0.4312977 0.4565205 0.4632291 0.4745405 0.5557074 0.5702902 0.6096229 0.6212247 0.8078076 0.8469234 0.8576254 0.9016196 0.9234042 0.9460088 1.0827296 1.1174802 1.1438464 1.1564480 1.1894907 1.1953004 1.2008065 1.2284567 1.2411286 1.2738029 1.2870633 1.3261012 1.3367834 1.3571686 1.3731676 1.4479097 1.4632916 1.6610265 1.6976217 1.7213471 1.7610826 1.8180465 1.8359039 1.9286765 1.9424296 1.9553755 1.9825699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.66000 5552 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831813 -3.3830942 -3.3819374 -3.3818478 -3.3763166 -3.3760479 -2.0033197 -2.0032650 -2.0032118 -2.0031465 -2.0030585 -2.0030338 -2.0022887 -2.0022701 -2.0021799 -2.0021079 -1.4561809 -0.4322690 -0.3781298 -0.3510081 -0.2391983 -0.2006369 0.2185140 0.2491710 0.3239154 0.3315268 0.3334044 0.3397169 0.4062269 0.4375879 0.4433673 0.4484699 0.4537235 0.4715522 0.6067517 0.6111705 0.6163367 0.6862809 0.7212401 0.8086306 0.8671425 0.9028296 0.9201474 0.9669754 0.9987395 1.1003880 1.1081391 1.1530177 1.1737106 1.1912796 1.1912897 1.2179138 1.2205081 1.2607264 1.2962445 1.2970834 1.3295704 1.3470498 1.4101566 1.4689543 1.5218800 1.5454928 1.5989230 1.6832338 1.7112646 1.7907974 1.8384133 1.9163768 1.9486986 1.9834414 1.9925885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 888.926 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.60000 0.66000 5553 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834734 -3.3830997 -3.3819290 -3.3815571 -3.3763496 -3.3760168 -2.0033263 -2.0032709 -2.0032174 -2.0031515 -2.0030703 -2.0030277 -2.0022894 -2.0022674 -2.0021865 -2.0021092 -1.4563302 -0.4300539 -0.3797520 -0.3515129 -0.2405386 -0.1998169 0.2220491 0.2483826 0.3220685 0.3296227 0.3327868 0.3422903 0.4018123 0.4370022 0.4485074 0.4514183 0.4547680 0.4740368 0.6036438 0.6111163 0.6182007 0.6859060 0.7206513 0.8114149 0.8703607 0.8934924 0.9188547 0.9553745 1.0059919 1.0980370 1.1230497 1.1554375 1.1705327 1.1879812 1.2029128 1.2177091 1.2199192 1.2509730 1.2919783 1.2972481 1.3315361 1.3635972 1.3999988 1.4477904 1.5140665 1.5293542 1.5985385 1.6798385 1.7397592 1.7861037 1.8679167 1.9137039 1.9374355 1.9779751 1.9959681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.66000 5554 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837858 -3.3830707 -3.3819560 -3.3812451 -3.3763805 -3.3759867 -2.0033297 -2.0032666 -2.0032164 -2.0031529 -2.0030846 -2.0030269 -2.0022878 -2.0022658 -2.0021915 -2.0021083 -1.4564754 -0.4272441 -0.3814862 -0.3525939 -0.2416970 -0.1992072 0.2264847 0.2475217 0.3201984 0.3270847 0.3323369 0.3450803 0.3974565 0.4361588 0.4524577 0.4546524 0.4573700 0.4765133 0.5962692 0.6095011 0.6234443 0.6819897 0.7213235 0.8186161 0.8729997 0.8858307 0.9153859 0.9500890 1.0155176 1.0930784 1.1378956 1.1547555 1.1688018 1.1814275 1.2111937 1.2173671 1.2227386 1.2402048 1.2877954 1.2971192 1.3358616 1.3688280 1.4003962 1.4325164 1.4967247 1.5272836 1.6012413 1.6783646 1.7567575 1.7909350 1.8859978 1.9115753 1.9314387 1.9685861 1.9938192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.66000 5555 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840791 -3.3830422 -3.3819827 -3.3809530 -3.3764091 -3.3759585 -2.0033347 -2.0032588 -2.0032131 -2.0031434 -2.0031055 -2.0030310 -2.0023054 -2.0022775 -2.0021982 -2.0021168 -1.4566137 -0.4238862 -0.3832580 -0.3542583 -0.2427166 -0.1987610 0.2315906 0.2468835 0.3184405 0.3240297 0.3318474 0.3479947 0.3932848 0.4355297 0.4539638 0.4580399 0.4620172 0.4789250 0.5891027 0.6057799 0.6278715 0.6764095 0.7232226 0.8274431 0.8717977 0.8841750 0.9095571 0.9531089 1.0262873 1.0882159 1.1406169 1.1586647 1.1657091 1.1750211 1.2066575 1.2204810 1.2274867 1.2374057 1.2837451 1.2962257 1.3334216 1.3639488 1.4189134 1.4201751 1.4787497 1.5311677 1.6080699 1.6782134 1.7553472 1.8093843 1.8892168 1.8977369 1.9497154 1.9579624 1.9820168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.66000 5556 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843478 -3.3830157 -3.3820075 -3.3806851 -3.3764353 -3.3759327 -2.0033201 -2.0032501 -2.0032037 -2.0031458 -2.0031084 -2.0030353 -2.0023070 -2.0022710 -2.0021973 -2.0021103 -1.4567423 -0.4200405 -0.3849903 -0.3565014 -0.2436318 -0.1984281 0.2367931 0.2470118 0.3168012 0.3206742 0.3311930 0.3509225 0.3893936 0.4352528 0.4546126 0.4613807 0.4667278 0.4812307 0.5828041 0.6004228 0.6305402 0.6706776 0.7260501 0.8354306 0.8695674 0.8797757 0.9138584 0.9598590 1.0369220 1.0837981 1.1334530 1.1521730 1.1634986 1.1801654 1.2002868 1.2171851 1.2340553 1.2424903 1.2791725 1.2936077 1.3171659 1.3765123 1.4066868 1.4391131 1.4639353 1.5380644 1.6199295 1.6787159 1.7475624 1.8241323 1.8810986 1.8921850 1.9475880 1.9530025 1.9721150 1.9998762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.68000 0.66000 5557 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845857 -3.3829917 -3.3820296 -3.3804479 -3.3764588 -3.3759097 -2.0033215 -2.0032419 -2.0032004 -2.0031522 -2.0031005 -2.0030358 -2.0023086 -2.0022739 -2.0022111 -2.0021111 -1.4568584 -0.4157873 -0.3866063 -0.3592997 -0.2444612 -0.1981668 0.2405602 0.2492993 0.3146785 0.3178300 0.3303032 0.3537391 0.3858623 0.4354189 0.4548549 0.4645233 0.4706366 0.4834071 0.5777883 0.5941565 0.6308359 0.6658247 0.7296337 0.8387678 0.8656711 0.8794438 0.9278082 0.9674980 1.0450907 1.0796234 1.1239427 1.1382181 1.1631228 1.1890000 1.1942119 1.2139951 1.2394606 1.2474604 1.2708539 1.2885449 1.3053156 1.3907811 1.3977518 1.4494908 1.4601717 1.5474150 1.6365201 1.6796559 1.7383388 1.8268891 1.8639880 1.8988248 1.9210328 1.9398644 1.9841545 1.9992332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 956.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.70000 0.66000 5558 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847911 -3.3829713 -3.3820490 -3.3802448 -3.3764796 -3.3758903 -2.0033372 -2.0032555 -2.0032037 -2.0031627 -2.0031166 -2.0030285 -2.0023104 -2.0022846 -2.0022173 -2.0021291 -1.4569596 -0.4112327 -0.3880306 -0.3626047 -0.2452038 -0.1979504 0.2419675 0.2544305 0.3110871 0.3166543 0.3291402 0.3563104 0.3827684 0.4361106 0.4546543 0.4673474 0.4733866 0.4854270 0.5742600 0.5880577 0.6280757 0.6627210 0.7340358 0.8313461 0.8684800 0.8857035 0.9462713 0.9748810 1.0461107 1.0760476 1.1134761 1.1299664 1.1589181 1.1888287 1.1959691 1.2113202 1.2417595 1.2482644 1.2608343 1.2852282 1.3006239 1.3793037 1.4098465 1.4502303 1.4733789 1.5584222 1.6544824 1.6820299 1.7286625 1.8208158 1.8457847 1.8765589 1.9227481 1.9341850 1.9830702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.66000 5559 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849594 -3.3829549 -3.3820648 -3.3800775 -3.3764962 -3.3758743 -2.0033306 -2.0032520 -2.0032049 -2.0031666 -2.0031299 -2.0030341 -2.0023140 -2.0022711 -2.0022246 -2.0021220 -1.4570435 -0.4065312 -0.3891818 -0.3663237 -0.2458437 -0.1977674 0.2424495 0.2606450 0.3067965 0.3165665 0.3277051 0.3585095 0.3802008 0.4373866 0.4538841 0.4697540 0.4749293 0.4872400 0.5719457 0.5835073 0.6223497 0.6615617 0.7394999 0.8179066 0.8762574 0.8963285 0.9668059 0.9818038 1.0361967 1.0746549 1.1035336 1.1273470 1.1522938 1.1858079 1.2001229 1.2093557 1.2333486 1.2481587 1.2597858 1.2849177 1.2982736 1.3673925 1.4106718 1.4627722 1.4886061 1.5708937 1.6627438 1.6941233 1.7198530 1.8103131 1.8275877 1.8463721 1.9266722 1.9403298 1.9806045 1.9972806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1204.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.987 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.66000 5560 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850889 -3.3829425 -3.3820770 -3.3799509 -3.3765092 -3.3758622 -2.0033423 -2.0032523 -2.0032064 -2.0031755 -2.0031399 -2.0030508 -2.0023045 -2.0022870 -2.0022240 -2.0021274 -1.4571081 -0.4019481 -0.3899482 -0.3702861 -0.2463564 -0.1976187 0.2427355 0.2667872 0.3023914 0.3171628 0.3260265 0.3602197 0.3782326 0.4392675 0.4524300 0.4716408 0.4755119 0.4887164 0.5699023 0.5820623 0.6148062 0.6616074 0.7462779 0.8035171 0.8833942 0.9112615 0.9824091 0.9934026 1.0190701 1.0748634 1.0941307 1.1188258 1.1528935 1.1849759 1.2009996 1.2062716 1.2235376 1.2488615 1.2611601 1.2856646 1.2971339 1.3572631 1.4063131 1.4749303 1.5083300 1.5845880 1.6594558 1.7060511 1.7200776 1.7946550 1.8087099 1.8288787 1.9233274 1.9523762 1.9779523 1.9854661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.76000 0.66000 5561 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851755 -3.3829332 -3.3820850 -3.3798645 -3.3765175 -3.3758534 -2.0033265 -2.0032492 -2.0031954 -2.0031737 -2.0031395 -2.0030400 -2.0022944 -2.0022807 -2.0022215 -2.0021228 -1.4571521 -0.3980410 -0.3901197 -0.3741283 -0.2467158 -0.1975114 0.2429510 0.2721415 0.2983182 0.3182955 0.3241970 0.3613709 0.3769257 0.4416908 0.4502857 0.4729502 0.4755887 0.4897487 0.5678803 0.5840243 0.6068902 0.6620372 0.7544961 0.7897393 0.8883947 0.9294405 0.9861128 0.9967788 1.0184344 1.0751755 1.0840860 1.1037603 1.1625845 1.1855924 1.1974780 1.2025313 1.2188389 1.2491392 1.2625810 1.2861615 1.2978907 1.3497512 1.4023846 1.4816330 1.5286849 1.5999866 1.6519210 1.6974876 1.7379876 1.7774992 1.7964506 1.8217774 1.9205609 1.9593739 1.9630178 1.9900999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.66000 5562 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852201 -3.3829289 -3.3820887 -3.3798221 -3.3765221 -3.3758495 -2.0033383 -2.0032393 -2.0031900 -2.0031871 -2.0031468 -2.0030284 -2.0023070 -2.0022982 -2.0022242 -2.0021283 -1.4571743 -0.3958290 -0.3895954 -0.3769216 -0.2469013 -0.1974549 0.2430718 0.2756325 0.2954984 0.3196647 0.3224820 0.3619395 0.3762727 0.4444219 0.4476733 0.4736178 0.4755108 0.4902725 0.5666279 0.5875782 0.6004356 0.6623514 0.7637279 0.7776107 0.8909728 0.9486921 0.9740093 0.9907732 1.0413853 1.0647984 1.0784817 1.0941336 1.1745749 1.1849185 1.1879151 1.2020863 1.2171359 1.2490944 1.2633795 1.2856827 1.2989167 1.3455987 1.4001247 1.4845653 1.5414799 1.6151800 1.6419282 1.6886059 1.7490647 1.7670478 1.7926363 1.8182090 1.9189242 1.9514050 1.9615038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.26000 0.68000 5563 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853348 -3.3833106 -3.3817373 -3.3797356 -3.3763961 -3.3759631 -2.0033215 -2.0033062 -2.0031926 -2.0031639 -2.0030673 -2.0029938 -2.0023276 -2.0023094 -2.0021630 -2.0021065 -1.4551242 -0.4057549 -0.3864242 -0.3762765 -0.2348728 -0.1982928 0.2139623 0.2467697 0.3041648 0.3347319 0.3386343 0.3625168 0.3863865 0.4294455 0.4350188 0.4584419 0.4639820 0.4743482 0.5589232 0.5714747 0.6178520 0.6244199 0.8037354 0.8430932 0.8586161 0.9065550 0.9218266 0.9410171 1.0698771 1.1093615 1.1431083 1.1490546 1.1815349 1.1991544 1.2029232 1.2235034 1.2412826 1.2736952 1.2877392 1.3174563 1.3376941 1.3614855 1.3738323 1.4421682 1.4573845 1.6657344 1.6852631 1.7285270 1.7637015 1.8139456 1.8410985 1.9288073 1.9412840 1.9534676 1.9711180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.72000 0.28000 0.68000 5564 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853570 -3.3833128 -3.3817354 -3.3797136 -3.3763980 -3.3759610 -2.0033079 -2.0032994 -2.0031926 -2.0031605 -2.0030734 -2.0030083 -2.0023238 -2.0023016 -2.0021612 -2.0021134 -1.4551192 -0.4042335 -0.3879665 -0.3763469 -0.2351030 -0.1979554 0.2138136 0.2467314 0.3038621 0.3362600 0.3374624 0.3627407 0.3860227 0.4305302 0.4340417 0.4583318 0.4642475 0.4743108 0.5585927 0.5721269 0.6165803 0.6244562 0.8061994 0.8411208 0.8591508 0.9060290 0.9194013 0.9395010 1.0761253 1.1145112 1.1374294 1.1461781 1.1942821 1.1950478 1.2003270 1.2293763 1.2339414 1.2739573 1.2872041 1.3212369 1.3439930 1.3513920 1.3691128 1.4440916 1.4581049 1.6660055 1.6966979 1.7160666 1.7633601 1.8168777 1.8355387 1.9374004 1.9433583 1.9516817 1.9816089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 853.369 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.68000 5565 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830300 -3.3829405 -3.3820924 -3.3820006 -3.3762833 -3.3760819 -2.0033336 -2.0032798 -2.0032163 -2.0031564 -2.0030535 -2.0030414 -2.0022905 -2.0022792 -2.0021943 -2.0021127 -1.4560481 -0.4339266 -0.3768120 -0.3508128 -0.2379723 -0.2013464 0.2156199 0.2497971 0.3258525 0.3326023 0.3346202 0.3371796 0.4105961 0.4374533 0.4388203 0.4459560 0.4529341 0.4696655 0.5997726 0.6176816 0.6177943 0.6850432 0.7204409 0.8086499 0.8650471 0.9077521 0.9221949 0.9785700 0.9964271 1.0972185 1.1036433 1.1456633 1.1704584 1.1881749 1.1899831 1.2198981 1.2219534 1.2658762 1.2973792 1.3000091 1.3265511 1.3361703 1.4158458 1.4960514 1.5258369 1.5640013 1.6004712 1.6796945 1.6858241 1.7951971 1.8081063 1.9177646 1.9488638 1.9852619 1.9978580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.68000 5566 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833271 -3.3829467 -3.3820841 -3.3817044 -3.3763164 -3.3760494 -2.0033286 -2.0032704 -2.0032217 -2.0031574 -2.0030689 -2.0030380 -2.0022927 -2.0022739 -2.0021981 -2.0021125 -1.4561631 -0.4321359 -0.3781752 -0.3512638 -0.2393125 -0.2002387 0.2183953 0.2487306 0.3239525 0.3314709 0.3340147 0.3395884 0.4060740 0.4361563 0.4445639 0.4486411 0.4534774 0.4719911 0.6021056 0.6133216 0.6186450 0.6850902 0.7190434 0.8108616 0.8668936 0.8978977 0.9224023 0.9674269 1.0025811 1.0941904 1.1176587 1.1524901 1.1717720 1.1877075 1.1969521 1.2191303 1.2210737 1.2593507 1.2935092 1.2992508 1.3256690 1.3531518 1.4079925 1.4690526 1.5192055 1.5465650 1.5963963 1.6822521 1.7107764 1.7890071 1.8392451 1.9138820 1.9469151 1.9832734 1.9945881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 615.675 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.60000 0.68000 5567 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836479 -3.3829166 -3.3821120 -3.3813842 -3.3763484 -3.3760173 -2.0033274 -2.0032618 -2.0032164 -2.0031522 -2.0030675 -2.0030260 -2.0022893 -2.0022671 -2.0021853 -2.0021086 -1.4562769 -0.4297252 -0.3797000 -0.3522845 -0.2404234 -0.1993927 0.2221948 0.2475545 0.3219433 0.3293613 0.3338008 0.3422497 0.4015589 0.4348938 0.4494997 0.4517421 0.4550288 0.4743759 0.5970341 0.6122615 0.6212445 0.6812716 0.7188089 0.8181799 0.8690911 0.8883212 0.9229068 0.9587343 1.0115515 1.0888850 1.1330806 1.1576329 1.1690943 1.1835914 1.2088882 1.2173647 1.2225775 1.2465362 1.2886225 1.2987187 1.3300637 1.3733099 1.3980241 1.4468592 1.5085094 1.5355635 1.5968453 1.6806736 1.7384792 1.7857707 1.8653743 1.9124214 1.9373524 1.9760144 1.9901457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.68000 5568 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839526 -3.3828874 -3.3821406 -3.3810809 -3.3763781 -3.3759884 -2.0033291 -2.0032646 -2.0032171 -2.0031426 -2.0030836 -2.0030287 -2.0023000 -2.0022633 -2.0021900 -2.0021100 -1.4563872 -0.4267335 -0.3813183 -0.3538808 -0.2413488 -0.1987735 0.2268959 0.2465078 0.3200126 0.3265067 0.3335766 0.3450726 0.3972071 0.4339136 0.4517980 0.4550126 0.4589547 0.4767627 0.5897615 0.6094767 0.6249370 0.6755748 0.7198196 0.8276445 0.8695237 0.8854264 0.9175007 0.9581481 1.0220556 1.0836970 1.1438518 1.1584013 1.1688399 1.1774426 1.2102019 1.2230240 1.2241413 1.2353287 1.2840787 1.2977164 1.3362204 1.3723389 1.4084277 1.4288924 1.4931199 1.5335154 1.6011864 1.6804706 1.7528197 1.7936076 1.8792912 1.9087630 1.9359404 1.9656027 1.9827843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.68000 5569 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842347 -3.3828595 -3.3821664 -3.3808007 -3.3764056 -3.3759612 -2.0033275 -2.0032560 -2.0032043 -2.0031446 -2.0030981 -2.0030279 -2.0023124 -2.0022740 -2.0021939 -2.0021089 -1.4564918 -0.4232121 -0.3829557 -0.3560479 -0.2421340 -0.1983305 0.2322042 0.2459109 0.3182424 0.3231213 0.3331500 0.3479515 0.3931204 0.4332805 0.4525365 0.4583453 0.4637995 0.4791130 0.5827771 0.6044196 0.6277402 0.6696519 0.7219832 0.8360598 0.8691653 0.8863410 0.9130684 0.9635951 1.0330633 1.0791534 1.1434793 1.1604711 1.1613785 1.1800873 1.2032021 1.2196851 1.2315119 1.2370265 1.2797648 1.2963156 1.3297771 1.3744491 1.4131393 1.4299642 1.4779521 1.5367731 1.6106896 1.6807868 1.7513429 1.8118012 1.8836233 1.8943874 1.9484289 1.9570543 1.9656103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1103.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.66000 0.68000 5570 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844885 -3.3828345 -3.3821900 -3.3805472 -3.3764308 -3.3759367 -2.0033206 -2.0032506 -2.0032014 -2.0031573 -2.0030885 -2.0030250 -2.0023053 -2.0022673 -2.0022049 -2.0021074 -1.4565881 -0.4192276 -0.3845373 -0.3587678 -0.2428163 -0.1980123 0.2372900 0.2465137 0.3163568 0.3196896 0.3324334 0.3507683 0.3893830 0.4330626 0.4527717 0.4615567 0.4681399 0.4813827 0.5768932 0.5978282 0.6285704 0.6644758 0.7251957 0.8403863 0.8707612 0.8838342 0.9205242 0.9709577 1.0428471 1.0751757 1.1362793 1.1470335 1.1643078 1.1874346 1.1960012 1.2146253 1.2371730 1.2433333 1.2746312 1.2933812 1.3141485 1.3893720 1.3997418 1.4492276 1.4659358 1.5432523 1.6254206 1.6813274 1.7446414 1.8238197 1.8750183 1.8930656 1.9310452 1.9423211 1.9734898 1.9974023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.68000 5571 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847112 -3.3828126 -3.3822111 -3.3803271 -3.3764522 -3.3759155 -2.0033387 -2.0032446 -2.0032047 -2.0031572 -2.0031045 -2.0030273 -2.0023118 -2.0022760 -2.0022112 -2.0021163 -1.4566741 -0.4148674 -0.3859898 -0.3620009 -0.2434167 -0.1977763 0.2402813 0.2500080 0.3130968 0.3176434 0.3313900 0.3533996 0.3860536 0.4333272 0.4526077 0.4645132 0.4714773 0.4835359 0.5725998 0.5907416 0.6265866 0.6607890 0.7294816 0.8369651 0.8741803 0.8855434 0.9366299 0.9783786 1.0482293 1.0715800 1.1267236 1.1361746 1.1633007 1.1899327 1.1946045 1.2105826 1.2406557 1.2471321 1.2678851 1.2880614 1.3044025 1.3815866 1.4109792 1.4571519 1.4683867 1.5524126 1.6439315 1.6816066 1.7366689 1.8240714 1.8558069 1.8901884 1.9152106 1.9355461 1.9771577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.68000 5572 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848984 -3.3827942 -3.3822287 -3.3801414 -3.3764711 -3.3758976 -2.0033335 -2.0032573 -2.0032018 -2.0031638 -2.0031133 -2.0030237 -2.0023028 -2.0022860 -2.0022160 -2.0021259 -1.4567475 -0.4102491 -0.3872430 -0.3656746 -0.2439387 -0.1975935 0.2412277 0.2560835 0.3085109 0.3170914 0.3300231 0.3557265 0.3832177 0.4341419 0.4519546 0.4671124 0.4736179 0.4855137 0.5701461 0.5842571 0.6215546 0.6589519 0.7349846 0.8261779 0.8808034 0.8935363 0.9566299 0.9851410 1.0441285 1.0694776 1.1173604 1.1317946 1.1571726 1.1869968 1.1983531 1.2083646 1.2371237 1.2489029 1.2639009 1.2850110 1.3004753 1.3678027 1.4183441 1.4653491 1.4824667 1.5639012 1.6603845 1.6855202 1.7288707 1.8175689 1.8365619 1.8579646 1.9241670 1.9393446 1.9742446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.68000 5573 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850480 -3.3827801 -3.3822428 -3.3799944 -3.3764858 -3.3758835 -2.0033371 -2.0032548 -2.0032048 -2.0031707 -2.0031283 -2.0030282 -2.0023036 -2.0022904 -2.0022195 -2.0021240 -1.4568067 -0.4055494 -0.3882239 -0.3696625 -0.2443730 -0.1974503 0.2416048 0.2629351 0.3034118 0.3173353 0.3283687 0.3576350 0.3809454 0.4355382 0.4506956 0.4692464 0.4746753 0.4872114 0.5691927 0.5795882 0.6143232 0.6584743 0.7418845 0.8124507 0.8880027 0.9064298 0.9775647 0.9918819 1.0299256 1.0697156 1.1085285 1.1281323 1.1514571 1.1866838 1.1982112 1.2069942 1.2286270 1.2500485 1.2642484 1.2850493 1.2985594 1.3554849 1.4153092 1.4788285 1.5009637 1.5773138 1.6626325 1.7018668 1.7218219 1.8050440 1.8188693 1.8305768 1.9229016 1.9522243 1.9745245 1.9904626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.68000 5574 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851563 -3.3827693 -3.3822532 -3.3798878 -3.3764965 -3.3758733 -2.0033390 -2.0032550 -2.0032043 -2.0031746 -2.0031326 -2.0030422 -2.0023019 -2.0022849 -2.0022224 -2.0021251 -1.4568501 -0.4010856 -0.3888391 -0.3737199 -0.2447023 -0.1973436 0.2418546 0.2697263 0.2981105 0.3181640 0.3265256 0.3590392 0.3793048 0.4374919 0.4488081 0.4708338 0.4750031 0.4885099 0.5683255 0.5784389 0.6062445 0.6585958 0.7502964 0.7982528 0.8936081 0.9232703 0.9898741 1.0038982 1.0138530 1.0708930 1.0981433 1.1156738 1.1571456 1.1877203 1.1970154 1.2014751 1.2237616 1.2503015 1.2659503 1.2856372 1.2985616 1.3454546 1.4106483 1.4867646 1.5236153 1.5927100 1.6565882 1.7093321 1.7270284 1.7877480 1.8012147 1.8189476 1.9209765 1.9557400 1.9713209 1.9894081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.68000 5575 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852220 -3.3827624 -3.3822595 -3.3798236 -3.3765033 -3.3758667 -2.0033372 -2.0032543 -2.0031943 -2.0031864 -2.0031376 -2.0030267 -2.0023104 -2.0022975 -2.0022225 -2.0021273 -1.4568765 -0.3975393 -0.3889629 -0.3772749 -0.2449087 -0.1972763 0.2420240 0.2757781 0.2930379 0.3193426 0.3247295 0.3598900 0.3783147 0.4398048 0.4464925 0.4718170 0.4750033 0.4893172 0.5670062 0.5809298 0.5987265 0.6588168 0.7602133 0.7846069 0.8971427 0.9423776 0.9872924 0.9939036 1.0324225 1.0720043 1.0811353 1.1054515 1.1683073 1.1886676 1.1917146 1.1961439 1.2225445 1.2499935 1.2675205 1.2853308 1.3000506 1.3384629 1.4072431 1.4907664 1.5416402 1.6099513 1.6472035 1.6996544 1.7427619 1.7735529 1.7921543 1.8129687 1.9195145 1.9550296 1.9579863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.68000 5576 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852442 -3.3827602 -3.3822618 -3.3798019 -3.3765059 -3.3758645 -2.0033336 -2.0032638 -2.0031890 -2.0031796 -2.0031387 -2.0030293 -2.0023155 -2.0022913 -2.0022168 -2.0021296 -1.4568854 -0.3961173 -0.3888028 -0.3789022 -0.2449791 -0.1972532 0.2420860 0.2789202 0.2902350 0.3200984 0.3237661 0.3601718 0.3779856 0.4413883 0.4448958 0.4721511 0.4749675 0.4895885 0.5664061 0.5833196 0.5947760 0.6589111 0.7700483 0.7734917 0.8983547 0.9575892 0.9718436 0.9944754 1.0541172 1.0604590 1.0728650 1.1025133 1.1794720 1.1813218 1.1890928 1.1958041 1.2221612 1.2498706 1.2681497 1.2849500 1.3010637 1.3358208 1.4060384 1.4920137 1.5484202 1.6224426 1.6385363 1.6941918 1.7486270 1.7687043 1.7904858 1.8104002 1.9189421 1.9523310 1.9545717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 960.719 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.72000 0.26000 0.70000 5577 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853326 -3.3831387 -3.3819055 -3.3797339 -3.3764156 -3.3759456 -2.0033080 -2.0033045 -2.0031977 -2.0031635 -2.0030817 -2.0030115 -2.0023272 -2.0023101 -2.0021658 -2.0021158 -1.4554126 -0.4038471 -0.3860560 -0.3774923 -0.2375088 -0.1976801 0.2156817 0.2516763 0.3007932 0.3344467 0.3361492 0.3641196 0.3846626 0.4326287 0.4374617 0.4602395 0.4652476 0.4741509 0.5607030 0.5743935 0.6206780 0.6305389 0.8043800 0.8361919 0.8605582 0.9116126 0.9172295 0.9342002 1.0658738 1.1082161 1.1332008 1.1378006 1.1870176 1.1948324 1.2028968 1.2258643 1.2345992 1.2729447 1.2871256 1.3137870 1.3440070 1.3552180 1.3692968 1.4398664 1.4548042 1.6707561 1.6865746 1.7209921 1.7658056 1.8137170 1.8389488 1.9272259 1.9413446 1.9552728 1.9717905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.70000 5578 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828762 -3.3827848 -3.3822490 -3.3821554 -3.3762486 -3.3761151 -2.0033330 -2.0032829 -2.0032166 -2.0031561 -2.0030502 -2.0030431 -2.0022913 -2.0022809 -2.0021831 -2.0021017 -1.4559517 -0.4351524 -0.3757635 -0.3506711 -0.2366548 -0.2024737 0.2135797 0.2508395 0.3276952 0.3326105 0.3349455 0.3358300 0.4150313 0.4342677 0.4376272 0.4438123 0.4525668 0.4679776 0.5927438 0.6190347 0.6245495 0.6828582 0.7207546 0.8094991 0.8648740 0.9117872 0.9246756 0.9863234 0.9969423 1.0953672 1.0996792 1.1348353 1.1618027 1.1874183 1.1893874 1.2227491 1.2230235 1.2653255 1.2985244 1.3008713 1.3230528 1.3363125 1.4206671 1.5265800 1.5326712 1.5763228 1.6097458 1.6485182 1.6882494 1.7778669 1.7997590 1.9193065 1.9390819 1.9836457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.70000 5579 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831772 -3.3827915 -3.3822405 -3.3818551 -3.3762831 -3.3760818 -2.0033338 -2.0032783 -2.0032163 -2.0031582 -2.0030609 -2.0030437 -2.0022901 -2.0022779 -2.0021944 -2.0021123 -1.4560302 -0.4338017 -0.3768340 -0.3510656 -0.2380480 -0.2010296 0.2155167 0.2494533 0.3258863 0.3324584 0.3352160 0.3370860 0.4104051 0.4348910 0.4412244 0.4461806 0.4526263 0.4700730 0.5963983 0.6165353 0.6222910 0.6834807 0.7184965 0.8110376 0.8652400 0.9016468 0.9258954 0.9788157 1.0002458 1.0914868 1.1122809 1.1440785 1.1686389 1.1878989 1.1920962 1.2211043 1.2230797 1.2634935 1.2953475 1.3022455 1.3190551 1.3469272 1.4139571 1.4965137 1.5250683 1.5641869 1.5984234 1.6775950 1.6866506 1.7927816 1.8092581 1.9146686 1.9455145 1.9860126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.70000 5580 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835057 -3.3827613 -3.3822695 -3.3815274 -3.3763154 -3.3760500 -2.0033286 -2.0032718 -2.0032184 -2.0031526 -2.0030640 -2.0030301 -2.0022904 -2.0022735 -2.0021965 -2.0021116 -1.4561099 -0.4318119 -0.3781075 -0.3520243 -0.2391762 -0.1998791 0.2185444 0.2479268 0.3237705 0.3311959 0.3351346 0.3395313 0.4057276 0.4334896 0.4465329 0.4490863 0.4533233 0.4722921 0.5947985 0.6151966 0.6218998 0.6799405 0.7173508 0.8182261 0.8662392 0.8907180 0.9295394 0.9687776 1.0082539 1.0857268 1.1267635 1.1531349 1.1690801 1.1849408 1.2029973 1.2190279 1.2241936 1.2527878 1.2902870 1.3003873 1.3222222 1.3683798 1.4038777 1.4693454 1.5167601 1.5507158 1.5945595 1.6824964 1.7111145 1.7872974 1.8380793 1.9113925 1.9433825 1.9826413 1.9918121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.70000 5581 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838201 -3.3827309 -3.3822991 -3.3812139 -3.3763463 -3.3760188 -2.0033258 -2.0032596 -2.0032170 -2.0031415 -2.0030658 -2.0030278 -2.0022850 -2.0022624 -2.0021789 -2.0021083 -1.4561891 -0.4292138 -0.3795252 -0.3535504 -0.2400717 -0.1990095 0.2226178 0.2464762 0.3216762 0.3288738 0.3351702 0.3422172 0.4011980 0.4322671 0.4497456 0.4522285 0.4561539 0.4745840 0.5889932 0.6134680 0.6232454 0.6742835 0.7173997 0.8283357 0.8667614 0.8854748 0.9280743 0.9641453 1.0183254 1.0801039 1.1392667 1.1592698 1.1684918 1.1798248 1.2124844 1.2189212 1.2257938 1.2384586 1.2849600 1.2989422 1.3311709 1.3818763 1.4007825 1.4460712 1.5054161 1.5422115 1.5960957 1.6825875 1.7370663 1.7861027 1.8598783 1.9118241 1.9344332 1.9763006 1.9813397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.62000 0.70000 5582 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841143 -3.3827020 -3.3823268 -3.3809224 -3.3763754 -3.3759906 -2.0033289 -2.0032650 -2.0032036 -2.0031542 -2.0030698 -2.0030221 -2.0023068 -2.0022723 -2.0021988 -2.0021052 -1.4562658 -0.4260513 -0.3810185 -0.3556389 -0.2407825 -0.1983813 0.2275803 0.2453324 0.3197483 0.3257669 0.3350068 0.3450204 0.3969224 0.4313476 0.4506573 0.4554692 0.4608767 0.4768952 0.5821310 0.6087354 0.6254850 0.6683135 0.7187103 0.8374438 0.8676290 0.8869919 0.9211868 0.9673968 1.0292350 1.0752430 1.1469709 1.1588363 1.1669639 1.1789197 1.2069967 1.2217106 1.2292111 1.2331309 1.2800796 1.2977831 1.3358933 1.3759564 1.4210882 1.4270821 1.4918237 1.5401186 1.6028905 1.6830201 1.7491909 1.7966779 1.8705813 1.9065114 1.9347196 1.9641364 1.9723075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.70000 5583 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843832 -3.3826758 -3.3823517 -3.3806549 -3.3764015 -3.3759648 -2.0033170 -2.0032566 -2.0032018 -2.0031572 -2.0030719 -2.0030182 -2.0023038 -2.0022694 -2.0022003 -2.0021063 -1.4563383 -0.4223805 -0.3825137 -0.3582749 -0.2413567 -0.1979409 0.2330362 0.2448689 0.3179235 0.3222007 0.3345126 0.3478165 0.3929827 0.4307977 0.4508393 0.4586856 0.4655431 0.4791947 0.5757845 0.6018217 0.6265472 0.6630089 0.7213116 0.8420295 0.8720578 0.8894902 0.9187981 0.9741812 1.0397184 1.0712996 1.1450578 1.1558736 1.1616880 1.1862234 1.1978609 1.2148318 1.2359665 1.2391068 1.2754062 1.2962532 1.3251575 1.3850407 1.4089109 1.4445457 1.4789538 1.5424946 1.6150722 1.6834057 1.7480636 1.8139393 1.8757921 1.8910527 1.9399477 1.9432439 1.9678956 1.9973753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.66000 0.70000 5584 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846226 -3.3826527 -3.3823745 -3.3804184 -3.3764249 -3.3759419 -2.0033424 -2.0032524 -2.0032054 -2.0031630 -2.0030963 -2.0030239 -2.0023135 -2.0022805 -2.0022095 -2.0021074 -1.4564046 -0.4182761 -0.3839387 -0.3614254 -0.2418339 -0.1976355 0.2377335 0.2462081 0.3153946 0.3191775 0.3336405 0.3504841 0.3894394 0.4306784 0.4506478 0.4617204 0.4694067 0.4814259 0.5707697 0.5939283 0.6251622 0.6589478 0.7252530 0.8410438 0.8788912 0.8891512 0.9288640 0.9815050 1.0476490 1.0680427 1.1374120 1.1441721 1.1644267 1.1890895 1.1936771 1.2094790 1.2396497 1.2447327 1.2708940 1.2928988 1.3108819 1.3871219 1.4092776 1.4630060 1.4699686 1.5485628 1.6319806 1.6831798 1.7427159 1.8224663 1.8666022 1.8920624 1.9106352 1.9384819 1.9709618 1.9980968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 908.563 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.68000 0.70000 5585 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848279 -3.3826326 -3.3823939 -3.3802151 -3.3764446 -3.3759222 -2.0033417 -2.0032468 -2.0032026 -2.0031607 -2.0030989 -2.0030149 -2.0023097 -2.0022883 -2.0022129 -2.0021108 -1.4564631 -0.4138329 -0.3852243 -0.3650327 -0.2422373 -0.1974205 0.2397902 0.2510207 0.3110965 0.3179192 0.3323979 0.3529120 0.3863600 0.4310597 0.4500476 0.4644589 0.4721615 0.4835355 0.5676346 0.5861652 0.6207741 0.6565195 0.7306055 0.8338892 0.8860622 0.8930705 0.9467309 0.9882050 1.0492896 1.0652346 1.1290113 1.1371316 1.1618803 1.1850083 1.1968278 1.2067448 1.2383266 1.2489830 1.2678568 1.2876293 1.3033811 1.3725526 1.4230000 1.4694742 1.4795024 1.5581018 1.6512859 1.6830396 1.7366074 1.8209884 1.8462985 1.8725760 1.9129152 1.9370549 1.9684104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.70000 5586 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849971 -3.3826162 -3.3824098 -3.3800483 -3.3764609 -3.3759061 -2.0033367 -2.0032442 -2.0032006 -2.0031651 -2.0031106 -2.0030106 -2.0023019 -2.0022928 -2.0022133 -2.0021101 -1.4565120 -0.4091851 -0.3863060 -0.3689993 -0.2425754 -0.1972660 0.2403588 0.2578747 0.3058148 0.3177466 0.3308184 0.3549893 0.3838159 0.4319841 0.4489346 0.4667956 0.4737686 0.4854313 0.5666121 0.5794364 0.6139032 0.6554735 0.7374346 0.8221886 0.8931688 0.9031951 0.9677132 0.9941225 1.0400812 1.0648681 1.1221979 1.1342547 1.1537109 1.1849037 1.1949901 1.2072514 1.2317685 1.2517905 1.2679295 1.2850306 1.3004482 1.3581972 1.4242967 1.4834451 1.4943215 1.5705649 1.6631101 1.6905805 1.7306642 1.8135586 1.8269286 1.8401307 1.9186940 1.9492423 1.9640418 1.9998773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.70000 5587 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851260 -3.3826039 -3.3824226 -3.3799215 -3.3764745 -3.3758939 -2.0033459 -2.0032592 -2.0032074 -2.0031737 -2.0031252 -2.0030259 -2.0023085 -2.0022977 -2.0022195 -2.0021256 -1.4565500 -0.4045454 -0.3871191 -0.3731519 -0.2428441 -0.1971551 0.2406176 0.2652789 0.3000150 0.3182369 0.3289971 0.3566184 0.3818625 0.4334442 0.4472614 0.4686356 0.4744618 0.4869803 0.5672472 0.5747546 0.6057451 0.6551707 0.7457277 0.8086832 0.8991534 0.9181146 0.9870389 1.0018723 1.0232651 1.0662614 1.1133145 1.1267235 1.1527634 1.1859461 1.1923199 1.2042193 1.2269081 1.2527132 1.2693521 1.2854934 1.2993851 1.3453807 1.4197872 1.4932609 1.5167471 1.5854575 1.6605289 1.7093887 1.7248083 1.7990817 1.8100612 1.8177308 1.9180319 1.9543781 1.9671428 1.9956280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.74000 0.70000 5588 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852132 -3.3825954 -3.3824309 -3.3798358 -3.3764834 -3.3758852 -2.0033362 -2.0032692 -2.0032021 -2.0031838 -2.0031297 -2.0030141 -2.0023156 -2.0023028 -2.0022202 -2.0021252 -1.4565759 -0.4003319 -0.3875859 -0.3771287 -0.2430328 -0.1970811 0.2407959 0.2726933 0.2938340 0.3191729 0.3271436 0.3577346 0.3805510 0.4353170 0.4451756 0.4699112 0.4746381 0.4880784 0.5671339 0.5744810 0.5975265 0.6551442 0.7552886 0.7951211 0.9034538 0.9360850 0.9949423 1.0009517 1.0232640 1.0679409 1.0966962 1.1173898 1.1618647 1.1862997 1.1914862 1.1960583 1.2262439 1.2524154 1.2714463 1.2857748 1.3007679 1.3352023 1.4154228 1.4982187 1.5384689 1.6030077 1.6528026 1.7110501 1.7335456 1.7821583 1.7946701 1.8098290 1.9171975 1.9511040 1.9612349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.76000 0.70000 5589 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852573 -3.3825907 -3.3824353 -3.3797927 -3.3764877 -3.3758810 -2.0033410 -2.0032674 -2.0031914 -2.0031810 -2.0031299 -2.0030234 -2.0023161 -2.0022997 -2.0022178 -2.0021263 -1.4565891 -0.3974965 -0.3876616 -0.3800072 -0.2431306 -0.1970438 0.2408962 0.2797129 0.2874781 0.3201042 0.3257406 0.3582975 0.3798936 0.4370619 0.4432866 0.4705583 0.4746347 0.4886476 0.5660201 0.5777653 0.5909425 0.6551684 0.7649523 0.7833293 0.9057165 0.9548902 0.9812408 0.9969815 1.0472788 1.0690567 1.0735212 1.1134311 1.1730573 1.1848681 1.1870007 1.1918639 1.2264616 1.2518778 1.2732108 1.2851180 1.3033158 1.3288164 1.4129274 1.5004870 1.5512701 1.6216331 1.6420202 1.7018775 1.7454140 1.7730228 1.7887291 1.8046753 1.9168498 1.9491849 1.9525884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.74000 0.26000 0.72000 5590 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853190 -3.3829636 -3.3820759 -3.3797429 -3.3764338 -3.3759290 -2.0033042 -2.0032897 -2.0031975 -2.0031634 -2.0030884 -2.0030142 -2.0023190 -2.0022999 -2.0021622 -2.0021178 -1.4557075 -0.4025495 -0.3849392 -0.3786993 -0.2401802 -0.1971682 0.2176277 0.2568144 0.2974668 0.3331523 0.3342447 0.3658499 0.3830613 0.4353013 0.4404326 0.4621737 0.4664992 0.4740074 0.5617513 0.5777133 0.6219442 0.6381615 0.8052232 0.8296334 0.8626147 0.9147056 0.9173079 0.9288192 1.0583348 1.1054410 1.1244530 1.1282023 1.1844283 1.1941987 1.2008185 1.2266663 1.2314080 1.2712054 1.2868050 1.3077369 1.3451192 1.3520901 1.3733760 1.4374274 1.4540277 1.6758240 1.6817129 1.7201789 1.7684454 1.8114210 1.8410435 1.9153427 1.9322434 1.9633739 1.9660634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.72000 5591 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827209 -3.3826287 -3.3824064 -3.3823116 -3.3762150 -3.3761493 -2.0033327 -2.0032926 -2.0032175 -2.0031600 -2.0030499 -2.0030425 -2.0022945 -2.0022823 -2.0021831 -2.0021020 -1.4558934 -0.4359347 -0.3750120 -0.3505853 -0.2351919 -0.2040635 0.2124323 0.2523369 0.3288404 0.3317458 0.3336116 0.3366384 0.4195024 0.4297296 0.4381731 0.4420937 0.4526082 0.4665268 0.5859231 0.6204806 0.6310986 0.6796700 0.7222902 0.8111211 0.8666102 0.9149943 0.9275371 0.9878394 1.0014456 1.0944137 1.0962580 1.1223503 1.1524778 1.1831445 1.1904993 1.2236404 1.2237687 1.2611172 1.2991158 1.2995528 1.3191851 1.3466763 1.4251890 1.5418982 1.5577482 1.5803281 1.6182179 1.6291950 1.6903893 1.7486706 1.8044145 1.9207364 1.9249509 1.9787618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1180.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.54000 0.72000 5592 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830247 -3.3826355 -3.3823979 -3.3820081 -3.3762485 -3.3761152 -2.0033323 -2.0032850 -2.0032171 -2.0031484 -2.0030495 -2.0030425 -2.0022923 -2.0022793 -2.0021841 -2.0021010 -1.4559339 -0.4350355 -0.3757642 -0.3509217 -0.2366684 -0.2022611 0.2134887 0.2506011 0.3277403 0.3324705 0.3345433 0.3366350 0.4147812 0.4323876 0.4393971 0.4441058 0.4522121 0.4683488 0.5899614 0.6184417 0.6280293 0.6809488 0.7191426 0.8118960 0.8655247 0.9050186 0.9292292 0.9871510 1.0000101 1.0903312 1.1069530 1.1328554 1.1608608 1.1866150 1.1904426 1.2227325 1.2252905 1.2622645 1.2966196 1.3034822 1.3164199 1.3469718 1.4190527 1.5270387 1.5332582 1.5759878 1.6084678 1.6475962 1.6878791 1.7787747 1.7974038 1.9151656 1.9363322 1.9852737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.72000 5593 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833590 -3.3826050 -3.3824282 -3.3816748 -3.3762815 -3.3760825 -2.0033322 -2.0032823 -2.0032172 -2.0031550 -2.0030593 -2.0030371 -2.0022917 -2.0022785 -2.0021854 -2.0021006 -1.4559773 -0.4334828 -0.3767515 -0.3518178 -0.2378653 -0.2007563 0.2156534 0.2486958 0.3256420 0.3322644 0.3359893 0.3373605 0.4099313 0.4317393 0.4439342 0.4467690 0.4522179 0.4703424 0.5904733 0.6170371 0.6257716 0.6778479 0.7171412 0.8185868 0.8651319 0.8932474 0.9348587 0.9788084 1.0059065 1.0840941 1.1197565 1.1440212 1.1651041 1.1870004 1.1966822 1.2208306 1.2266508 1.2557707 1.2928132 1.3032013 1.3148185 1.3641722 1.4095773 1.4972399 1.5248271 1.5669456 1.5966038 1.6749436 1.6901731 1.7901612 1.8090630 1.9102884 1.9414586 1.9858585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.72000 5594 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836826 -3.3825739 -3.3824587 -3.3813527 -3.3763129 -3.3760508 -2.0033276 -2.0032845 -2.0032148 -2.0031455 -2.0030561 -2.0030326 -2.0022937 -2.0022806 -2.0021849 -2.0020945 -1.4560224 -0.4313008 -0.3779266 -0.3532729 -0.2387916 -0.1995696 0.2189444 0.2468264 0.3234103 0.3308106 0.3365773 0.3395168 0.4052153 0.4305099 0.4477994 0.4497690 0.4537937 0.4724660 0.5867235 0.6167333 0.6238601 0.6723476 0.7162678 0.8291103 0.8645394 0.8862939 0.9376782 0.9711983 1.0152206 1.0779224 1.1318596 1.1541222 1.1658624 1.1829999 1.2093029 1.2184706 1.2283504 1.2424054 1.2870213 1.2998345 1.3244803 1.3851554 1.3989554 1.4701054 1.5157317 1.5564432 1.5932089 1.6834981 1.7119912 1.7860018 1.8344162 1.9089375 1.9385503 1.9806445 1.9884758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.72000 5595 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839879 -3.3825438 -3.3824878 -3.3810499 -3.3763431 -3.3760211 -2.0033316 -2.0032769 -2.0032114 -2.0031568 -2.0030686 -2.0030251 -2.0023031 -2.0022750 -2.0022006 -2.0020981 -1.4560681 -0.4285257 -0.3792291 -0.3552814 -0.2394873 -0.1986818 0.2232918 0.2451916 0.3213214 0.3282884 0.3367250 0.3421687 0.4007586 0.4294129 0.4490328 0.4528533 0.4580192 0.4746756 0.5806894 0.6131987 0.6240811 0.6664373 0.7166665 0.8392686 0.8652200 0.8859493 0.9332325 0.9712542 1.0257691 1.0724834 1.1420078 1.1568759 1.1698007 1.1781713 1.2110470 1.2238163 1.2260550 1.2325215 1.2811032 1.2986201 1.3344955 1.3813258 1.4144742 1.4465413 1.5047226 1.5490732 1.5966475 1.6849715 1.7356180 1.7874361 1.8517820 1.9119955 1.9284133 1.9701938 1.9795932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.72000 5596 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842705 -3.3825166 -3.3825147 -3.3807704 -3.3763706 -3.3759938 -2.0033383 -2.0032708 -2.0032059 -2.0031580 -2.0030646 -2.0030155 -2.0023119 -2.0022778 -2.0021890 -2.0020961 -1.4561129 -0.4252055 -0.3805896 -0.3578294 -0.2400036 -0.1980477 0.2284973 0.2440166 0.3194193 0.3249921 0.3364982 0.3449146 0.3966288 0.4286022 0.4491236 0.4559928 0.4628680 0.4769246 0.5743365 0.6060853 0.6249363 0.6611615 0.7185012 0.8438744 0.8718909 0.8899175 0.9259998 0.9770581 1.0363255 1.0684031 1.1475123 1.1567596 1.1640877 1.1834448 1.2009796 1.2161911 1.2344389 1.2354372 1.2760922 1.2977745 1.3334435 1.3809376 1.4238356 1.4408322 1.4926217 1.5463590 1.6060953 1.6855934 1.7459669 1.8001051 1.8602827 1.9037180 1.9300003 1.9506236 1.9742622 1.9993984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.72000 5597 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845254 -3.3825387 -3.3824920 -3.3805172 -3.3763964 -3.3759693 -2.0033343 -2.0032640 -2.0032087 -2.0031656 -2.0030692 -2.0030161 -2.0023115 -2.0022740 -2.0021968 -2.0021062 -1.4561556 -0.4214028 -0.3819372 -0.3608898 -0.2403915 -0.1976114 0.2339973 0.2437877 0.3173972 0.3214720 0.3358425 0.3475987 0.3928938 0.4281630 0.4488379 0.4590404 0.4671773 0.4791676 0.5688409 0.5974438 0.6239609 0.6569338 0.7219107 0.8437537 0.8817073 0.8936846 0.9260894 0.9841602 1.0452970 1.0657241 1.1439459 1.1529448 1.1613873 1.1893206 1.1917250 1.2101066 1.2388239 1.2421672 1.2719105 1.2960859 1.3197667 1.3907117 1.4123011 1.4618623 1.4817813 1.5481697 1.6206550 1.6854169 1.7456919 1.8152109 1.8661818 1.8874496 1.9220750 1.9364331 1.9680915 1.9964918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.72000 5598 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847485 -3.3825600 -3.3824706 -3.3802972 -3.3764180 -3.3759479 -2.0033558 -2.0032609 -2.0032081 -2.0031646 -2.0030954 -2.0030212 -2.0023153 -2.0022873 -2.0022094 -2.0021132 -1.4561946 -0.4171993 -0.3832022 -0.3644151 -0.2406920 -0.1973180 0.2379104 0.2462135 0.3140049 0.3191615 0.3347678 0.3501026 0.3895967 0.4281568 0.4482173 0.4618589 0.4705151 0.4813491 0.5649566 0.5886229 0.6201562 0.6540590 0.7269624 0.8398816 0.8905347 0.8960219 0.9384526 0.9906845 1.0505352 1.0634552 1.1364802 1.1445430 1.1639027 1.1811186 1.1959503 1.2060382 1.2385487 1.2479486 1.2694475 1.2923147 1.3076703 1.3810002 1.4236848 1.4763569 1.4797127 1.5543870 1.6390777 1.6841870 1.7421861 1.8200675 1.8569417 1.8856193 1.8959433 1.9360387 1.9637840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.72000 5599 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849364 -3.3825785 -3.3824523 -3.3801117 -3.3764359 -3.3759299 -2.0033386 -2.0032566 -2.0032054 -2.0031652 -2.0030958 -2.0030066 -2.0023203 -2.0022841 -2.0022167 -2.0021035 -1.4562286 -0.4127015 -0.3843204 -0.3683285 -0.2409314 -0.1971216 0.2390621 0.2522188 0.3090159 0.3184190 0.3333099 0.3523217 0.3868024 0.4286418 0.4471835 0.4643422 0.4727188 0.4833880 0.5631990 0.5805466 0.6136923 0.6524655 0.7336307 0.8313705 0.8980839 0.9026732 0.9576165 0.9961343 1.0480840 1.0616380 1.1317065 1.1393814 1.1581683 1.1786605 1.1940376 1.2069040 1.2335557 1.2527456 1.2702356 1.2871241 1.3024651 1.3653385 1.4318602 1.4854882 1.4930797 1.5647500 1.6571715 1.6846290 1.7380676 1.8170122 1.8361759 1.8548928 1.9084878 1.9404499 1.9586803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.72000 5600 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825927 -3.3824380 -3.3799649 -3.3764503 -3.3759156 -2.0033411 -2.0032554 -2.0032031 -2.0031662 -2.0031061 -2.0030130 -2.0023061 -2.0023040 -2.0022137 -2.0021119 -1.4562565 -0.4080671 -0.3852335 -0.3725009 -0.2411218 -0.1969904 0.2393410 0.2596093 0.3032320 0.3185224 0.3315556 0.3541531 0.3845740 0.4296350 0.4456717 0.4663908 0.4738888 0.4851613 0.5637439 0.5738444 0.6055778 0.6516821 0.7417879 0.8195899 0.9046203 0.9147276 0.9784208 1.0015209 1.0348244 1.0630885 1.1267917 1.1355190 1.1506900 1.1781083 1.1916413 1.2060709 1.2288870 1.2554049 1.2724430 1.2852805 1.3005618 1.3504805 1.4294166 1.5006860 1.5093118 1.5787900 1.6626765 1.6971203 1.7332702 1.8092062 1.8174688 1.8241531 1.9128104 1.9527589 1.9549115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1082.317 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.72000 0.72000 5601 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826034 -3.3824275 -3.3798582 -3.3764616 -3.3759052 -2.0033459 -2.0032647 -2.0032056 -2.0031707 -2.0031145 -2.0030004 -2.0023080 -2.0023047 -2.0022164 -2.0021103 -1.4562772 -0.4035701 -0.3858839 -0.3766896 -0.2412639 -0.1969050 0.2394812 0.2673223 0.2969418 0.3191635 0.3296875 0.3555177 0.3829553 0.4310582 0.4437660 0.4679234 0.4743372 0.4865405 0.5660699 0.5692916 0.5969213 0.6512960 0.7511269 0.8066852 0.9096783 0.9307805 0.9927952 1.0108172 1.0190440 1.0654862 1.1119414 1.1287579 1.1557730 1.1763426 1.1917955 1.1999517 1.2284358 1.2558014 1.2747917 1.2863765 1.3008511 1.3373760 1.4245315 1.5065794 1.5329905 1.5959308 1.6574437 1.7149982 1.7284868 1.7929311 1.8012125 1.8082226 1.9127809 1.9479332 1.9602533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.72000 5602 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852600 -3.3826099 -3.3824214 -3.3797941 -3.3764688 -3.3758987 -2.0033427 -2.0032739 -2.0031990 -2.0031807 -2.0031224 -2.0030110 -2.0023232 -2.0023059 -2.0022175 -2.0021237 -1.4562899 -0.3998182 -0.3862050 -0.3803346 -0.2413529 -0.1968562 0.2395769 0.2748984 0.2903159 0.3200232 0.3280557 0.3563543 0.3819784 0.4326098 0.4418502 0.4688688 0.4744365 0.4874135 0.5651624 0.5715550 0.5888113 0.6511061 0.7607409 0.7946222 0.9128974 0.9490199 0.9932226 0.9983710 1.0373814 1.0673330 1.0890165 1.1249520 1.1655064 1.1751339 1.1896819 1.1936555 1.2293328 1.2550149 1.2775260 1.2861410 1.3042856 1.3266490 1.4208337 1.5096608 1.5504926 1.6155954 1.6485885 1.7111359 1.7390128 1.7792296 1.7894849 1.8014107 1.9125842 1.9451676 1.9530947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.72000 5603 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852815 -3.3826123 -3.3824188 -3.3797736 -3.3764711 -3.3758965 -2.0033578 -2.0032756 -2.0031904 -2.0031859 -2.0031241 -2.0030174 -2.0023321 -2.0023157 -2.0022221 -2.0021272 -1.4562942 -0.3981821 -0.3862311 -0.3820174 -0.2413834 -0.1968402 0.2396127 0.2804778 0.2850708 0.3204769 0.3273390 0.3566363 0.3816478 0.4334089 0.4409138 0.4691827 0.4744348 0.4877155 0.5642167 0.5748858 0.5841532 0.6510484 0.7663235 0.7881781 0.9140069 0.9628658 0.9795973 0.9983571 1.0593022 1.0651225 1.0699555 1.1236958 1.1708581 1.1772514 1.1823100 1.1938550 1.2297063 1.2544952 1.2791923 1.2852691 1.3075605 1.3212910 1.4194762 1.5106601 1.5568507 1.6320762 1.6375657 1.7051689 1.7457110 1.7749599 1.7862082 1.7978098 1.9125824 1.9452844 1.9478029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.74000 5604 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825642 -3.3825636 -3.3824716 -3.3824689 -3.3761837 -3.3761817 -2.0033346 -2.0033094 -2.0032179 -2.0031669 -2.0030371 -2.0030318 -2.0022981 -2.0022890 -2.0021781 -2.0021070 -1.4558742 -0.4362659 -0.3745733 -0.3505569 -0.2335655 -0.2061178 0.2121807 0.2543172 0.3281478 0.3300102 0.3343299 0.3369379 0.4237173 0.4254969 0.4391419 0.4408544 0.4530219 0.4653602 0.5794614 0.6220789 0.6372392 0.6755365 0.7251037 0.8134514 0.8701387 0.9173749 0.9307282 0.9871699 1.0051208 1.0931175 1.0934330 1.1098269 1.1450627 1.1778369 1.1904753 1.2204223 1.2238645 1.2587993 1.2974822 1.3004306 1.3152476 1.3613457 1.4303698 1.5534289 1.5664121 1.5921596 1.6055506 1.6469708 1.6922018 1.7225735 1.8093930 1.9087080 1.9220445 1.9717763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2008.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.74000 5605 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828707 -3.3825559 -3.3824786 -3.3821633 -3.3762150 -3.3761493 -2.0033207 -2.0032975 -2.0032174 -2.0031629 -2.0030464 -2.0030418 -2.0022943 -2.0022885 -2.0021839 -2.0021019 -1.4558757 -0.4358253 -0.3749928 -0.3508348 -0.2351229 -0.2039728 0.2123472 0.2522112 0.3289637 0.3315843 0.3330441 0.3374644 0.4191660 0.4287153 0.4391049 0.4424837 0.4522260 0.4668586 0.5835258 0.6200938 0.6340754 0.6774848 0.7210564 0.8134020 0.8677165 0.9081281 0.9323606 0.9899821 1.0030424 1.0907553 1.1014753 1.1201127 1.1522439 1.1815467 1.1913750 1.2234628 1.2249489 1.2593030 1.2969144 1.3023908 1.3159919 1.3542211 1.4240735 1.5433128 1.5581274 1.5806492 1.6172454 1.6281071 1.6899268 1.7496384 1.8017522 1.9128956 1.9259626 1.9809465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.74000 5606 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832092 -3.3825870 -3.3824478 -3.3818253 -3.3762483 -3.3761154 -2.0033349 -2.0032927 -2.0032213 -2.0031564 -2.0030566 -2.0030383 -2.0022928 -2.0022884 -2.0021843 -2.0021012 -1.4558811 -0.4347218 -0.3756677 -0.3516681 -0.2364199 -0.2020890 0.2135953 0.2499049 0.3274742 0.3324212 0.3341107 0.3379880 0.4141356 0.4294077 0.4420921 0.4448714 0.4516475 0.4685781 0.5852031 0.6183945 0.6311057 0.6749485 0.7182471 0.8191776 0.8660332 0.8959673 0.9391051 0.9867588 1.0049739 1.0844865 1.1121866 1.1324830 1.1581773 1.1873558 1.1921329 1.2222238 1.2280436 1.2557470 1.2947545 1.3073629 1.3095788 1.3632392 1.4148827 1.5277986 1.5344704 1.5776491 1.6072223 1.6462972 1.6901097 1.7779253 1.7953295 1.9080399 1.9343801 1.9867082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.74000 5607 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835403 -3.3826182 -3.3824159 -3.3814960 -3.3762802 -3.3760830 -2.0033378 -2.0032904 -2.0032159 -2.0031471 -2.0030531 -2.0030343 -2.0022958 -2.0022842 -2.0021828 -2.0020940 -1.4558900 -0.4329733 -0.3765649 -0.3530523 -0.2374270 -0.2005351 0.2159993 0.2475992 0.3251831 0.3320417 0.3363112 0.3384977 0.4092294 0.4285584 0.4460002 0.4476887 0.4520766 0.4704743 0.5832804 0.6181865 0.6275303 0.6697116 0.7165564 0.8295512 0.8639434 0.8879628 0.9451226 0.9786222 1.0130299 1.0775629 1.1232048 1.1447714 1.1604177 1.1866058 1.2028563 1.2202731 1.2304016 1.2458061 1.2903002 1.3011296 1.3187822 1.3826892 1.4028482 1.4985120 1.5258323 1.5719980 1.5946830 1.6731674 1.6945545 1.7877768 1.8068866 1.9051426 1.9379323 1.9842943 1.9995186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.74000 5608 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838555 -3.3826482 -3.3823858 -3.3811822 -3.3763110 -3.3760524 -2.0033272 -2.0032846 -2.0032131 -2.0031545 -2.0030504 -2.0030267 -2.0022897 -2.0022731 -2.0021915 -2.0020947 -1.4559018 -0.4306085 -0.3776347 -0.3549808 -0.2381639 -0.1993224 0.2195551 0.2454836 0.3229496 0.3303847 0.3380507 0.3396721 0.4045941 0.4274433 0.4477047 0.4505877 0.4553421 0.4725120 0.5784700 0.6170775 0.6242174 0.6639205 0.7160886 0.8409662 0.8626467 0.8861990 0.9451654 0.9751729 1.0229319 1.0713537 1.1336769 1.1511340 1.1653148 1.1820551 1.2134855 1.2195694 1.2311470 1.2331387 1.2834855 1.2990873 1.3302058 1.3875365 1.4078734 1.4718348 1.5166301 1.5630451 1.5927501 1.6850298 1.7131225 1.7856455 1.8281160 1.9065762 1.9332902 1.9738001 1.9890788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.74000 5609 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841508 -3.3826766 -3.3823578 -3.3808912 -3.3763399 -3.3760239 -2.0033341 -2.0032883 -2.0032127 -2.0031604 -2.0030594 -2.0030223 -2.0023135 -2.0022851 -2.0021990 -2.0021034 -1.4559157 -0.4276686 -0.3788151 -0.3574395 -0.2386761 -0.1984239 0.2241673 0.2437303 0.3209223 0.3276767 0.3383133 0.3421317 0.4002848 0.4264638 0.4476893 0.4535775 0.4601591 0.4746492 0.5725148 0.6104964 0.6238751 0.6587751 0.7170924 0.8459718 0.8698678 0.8889142 0.9380342 0.9794639 1.0331358 1.0667962 1.1426994 1.1506635 1.1701535 1.1795169 1.2059566 1.2190543 1.2294723 1.2360873 1.2775378 1.2982850 1.3369848 1.3793386 1.4308501 1.4501762 1.5061534 1.5554382 1.5988021 1.6873586 1.7338797 1.7899327 1.8415396 1.9127194 1.9206839 1.9576760 1.9829853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.74000 5610 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844197 -3.3827027 -3.3823318 -3.3806250 -3.3763661 -3.3759974 -2.0033435 -2.0032814 -2.0032075 -2.0031670 -2.0030614 -2.0030142 -2.0023137 -2.0022801 -2.0021860 -2.0020952 -1.4559309 -0.4242065 -0.3800378 -0.3604045 -0.2390189 -0.1977894 0.2295810 0.2425691 0.3190305 0.3242865 0.3379435 0.3447862 0.3963710 0.4257690 0.4472376 0.4565500 0.4647979 0.4768416 0.5668123 0.6012012 0.6230826 0.6545603 0.7198306 0.8456631 0.8834189 0.8938388 0.9316525 0.9862774 1.0422854 1.0645164 1.1446573 1.1542325 1.1612985 1.1875959 1.1928256 1.2123460 1.2369613 1.2403409 1.2729497 1.2977814 1.3282849 1.3870091 1.4265377 1.4598918 1.4953853 1.5523251 1.6106470 1.6876816 1.7433823 1.8035723 1.8488588 1.8997876 1.9254769 1.9344366 1.9716384 1.9969880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.74000 5611 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846593 -3.3827261 -3.3823086 -3.3803881 -3.3763889 -3.3759743 -2.0033376 -2.0032808 -2.0032077 -2.0031646 -2.0030665 -2.0030166 -2.0023144 -2.0022889 -2.0021898 -2.0020993 -1.4559464 -0.4202914 -0.3812339 -0.3638367 -0.2392451 -0.1973605 0.2349293 0.2427347 0.3166148 0.3210839 0.3370874 0.3473447 0.3928833 0.4254412 0.4465269 0.4593805 0.4686578 0.4790303 0.5623174 0.5914037 0.6197940 0.6514077 0.7244343 0.8438271 0.8942796 0.8996092 0.9344494 0.9925660 1.0487597 1.0639331 1.1406646 1.1503244 1.1612902 1.1810543 1.1942716 1.2073512 1.2384074 1.2468145 1.2701846 1.2961595 1.3140214 1.3898681 1.4246440 1.4796211 1.4878849 1.5541116 1.6269499 1.6863822 1.7447629 1.8151328 1.8562127 1.8832891 1.9043233 1.9322055 1.9606897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2209.159 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.74000 5612 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848661 -3.3827459 -3.3822890 -3.3801853 -3.3764089 -3.3759549 -2.0033534 -2.0032784 -2.0032057 -2.0031696 -2.0030889 -2.0030110 -2.0023154 -2.0023014 -2.0022024 -2.0021042 -1.4559612 -0.4160133 -0.3823383 -0.3676740 -0.2393979 -0.1970797 0.2376350 0.2465801 0.3124790 0.3194389 0.3357954 0.3496783 0.3898748 0.4255380 0.4454962 0.4619459 0.4714642 0.4811406 0.5596974 0.5821878 0.6137863 0.6493451 0.7308520 0.8388631 0.9006743 0.9067602 0.9487669 0.9974852 1.0515237 1.0621611 1.1360588 1.1439441 1.1621391 1.1729161 1.1944161 1.2063366 1.2346046 1.2527701 1.2706313 1.2916113 1.3048939 1.3761705 1.4365119 1.4862755 1.4978486 1.5610730 1.6458000 1.6843492 1.7431890 1.8160518 1.8470754 1.8702357 1.8911657 1.9345842 1.9540883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1068.322 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.68000 0.74000 5613 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850349 -3.3827625 -3.3822725 -3.3800185 -3.3764252 -3.3759384 -2.0033427 -2.0032687 -2.0032048 -2.0031669 -2.0030933 -2.0030023 -2.0023091 -2.0023032 -2.0022031 -2.0020979 -1.4559744 -0.4114945 -0.3832922 -0.3718169 -0.2395058 -0.1969004 0.2380862 0.2534199 0.3070651 0.3190473 0.3341526 0.3516885 0.3874022 0.4260988 0.4440818 0.4641480 0.4731808 0.4830764 0.5593566 0.5742206 0.6058452 0.6480786 0.7388655 0.8298914 0.9080836 0.9152942 0.9684022 1.0016067 1.0449631 1.0619799 1.1351046 1.1403630 1.1526860 1.1705091 1.1917932 1.2069922 1.2299108 1.2573907 1.2738492 1.2867546 1.3018482 1.3600861 1.4388153 1.5026949 1.5087448 1.5731121 1.6602534 1.6874758 1.7405031 1.8117257 1.8265267 1.8390569 1.9034632 1.9417749 1.9492317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.74000 5614 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851639 -3.3827746 -3.3822603 -3.3798916 -3.3764378 -3.3759260 -2.0033476 -2.0032691 -2.0032005 -2.0031711 -2.0031018 -2.0029972 -2.0023106 -2.0023074 -2.0022049 -2.0020993 -1.4559851 -0.4069293 -0.3840448 -0.3760920 -0.2395834 -0.1967887 0.2381507 0.2610088 0.3010208 0.3193362 0.3323206 0.3532829 0.3855094 0.4270918 0.4423095 0.4658938 0.4740110 0.4847012 0.5613435 0.5679283 0.5970006 0.6472764 0.7480986 0.8184178 0.9150460 0.9275531 0.9864131 1.0083931 1.0293280 1.0649548 1.1257483 1.1375052 1.1505101 1.1668079 1.1918730 1.2028052 1.2292222 1.2592737 1.2773864 1.2862720 1.3010798 1.3448645 1.4345121 1.5154422 1.5264043 1.5893572 1.6604486 1.7036166 1.7360337 1.8037824 1.8079874 1.8120282 1.9071095 1.9433624 1.9538291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.74000 5615 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852514 -3.3827834 -3.3822520 -3.3798063 -3.3764466 -3.3759177 -2.0033510 -2.0032690 -2.0032041 -2.0031804 -2.0031092 -2.0030019 -2.0023254 -2.0023030 -2.0022081 -2.0021039 -1.4559926 -0.4027002 -0.3845475 -0.3801415 -0.2396360 -0.1967237 0.2381853 0.2684771 0.2947449 0.3199953 0.3305787 0.3543861 0.3842316 0.4283373 0.4404308 0.4670996 0.4743054 0.4858794 0.5634302 0.5655787 0.5881334 0.6467741 0.7578055 0.8065809 0.9195484 0.9437905 0.9940276 1.0081728 1.0283404 1.0677958 1.1041598 1.1354958 1.1573591 1.1645387 1.1915623 1.1963804 1.2308896 1.2588607 1.2804136 1.2878925 1.3031330 1.3313278 1.4298541 1.5193151 1.5470319 1.6087507 1.6540321 1.7168241 1.7333199 1.7877791 1.7939663 1.8001325 1.9074085 1.9406770 1.9532553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.730 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.74000 0.74000 5616 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852956 -3.3827876 -3.3822479 -3.3797630 -3.3764513 -3.3759132 -2.0033460 -2.0032773 -2.0031964 -2.0031816 -2.0031149 -2.0030077 -2.0023266 -2.0023070 -2.0022103 -2.0021100 -1.4559965 -0.3997478 -0.3847235 -0.3830838 -0.2396631 -0.1966933 0.2382116 0.2745308 0.2893345 0.3205926 0.3294186 0.3549485 0.3835894 0.4293456 0.4390577 0.4677203 0.4743696 0.4865003 0.5612806 0.5709880 0.5802211 0.6465251 0.7657177 0.7974425 0.9217838 0.9608800 0.9879263 0.9979980 1.0515427 1.0685745 1.0805132 1.1344025 1.1588387 1.1703098 1.1848356 1.1956912 1.2321321 1.2579340 1.2837831 1.2870068 1.3094980 1.3197465 1.4271372 1.5211057 1.5587140 1.6289726 1.6444579 1.7105030 1.7431333 1.7786199 1.7860307 1.7940555 1.9074213 1.9411673 1.9460863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 662.213 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.48000 0.76000 5617 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826260 -3.3824072 -3.3823146 -3.3762175 -3.3761480 -2.0033347 -2.0033118 -2.0032181 -2.0031670 -2.0030424 -2.0030397 -2.0022981 -2.0022885 -2.0021825 -2.0021085 -1.4558944 -0.4361428 -0.3744524 -0.3505862 -0.2318113 -0.2085812 0.2127949 0.2567952 0.3264266 0.3273809 0.3362840 0.3367399 0.4205477 0.4287056 0.4400057 0.4406499 0.4537581 0.4645148 0.5734988 0.6238577 0.6428339 0.6706244 0.7291665 0.8164197 0.8752616 0.9188178 0.9341970 0.9861559 1.0060113 1.0880623 1.0912743 1.0993292 1.1407493 1.1713173 1.1893365 1.2134260 1.2236530 1.2601655 1.2963700 1.3011622 1.3115846 1.3770557 1.4360940 1.5443672 1.5667867 1.5979792 1.6290537 1.6586001 1.6936184 1.7073857 1.8148643 1.8911857 1.9224366 1.9640259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.76000 5618 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827145 -3.3827135 -3.3823217 -3.3823195 -3.3761837 -3.3761814 -2.0033322 -2.0033074 -2.0032167 -2.0031629 -2.0030417 -2.0030314 -2.0022949 -2.0022869 -2.0021777 -2.0021074 -1.4558565 -0.4361633 -0.3745360 -0.3508064 -0.2333941 -0.2061642 0.2120924 0.2543093 0.3282215 0.3298454 0.3334631 0.3380248 0.4233151 0.4248003 0.4397175 0.4413827 0.4526295 0.4656437 0.5773737 0.6218332 0.6398118 0.6731802 0.7242618 0.8155424 0.8716595 0.9109484 0.9352738 0.9897017 1.0061825 1.0917516 1.0960512 1.1071555 1.1448239 1.1756575 1.1910950 1.2200967 1.2237230 1.2588721 1.2963618 1.3019859 1.3139334 1.3667160 1.4295731 1.5546179 1.5679621 1.5922369 1.6046569 1.6463023 1.6918878 1.7233077 1.8064965 1.9016152 1.9224537 1.9741905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.76000 5619 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830566 -3.3827449 -3.3822907 -3.3819782 -3.3762145 -3.3761482 -2.0033212 -2.0032939 -2.0032086 -2.0031523 -2.0030506 -2.0030497 -2.0022932 -2.0022881 -2.0021806 -2.0020975 -1.4558229 -0.4355170 -0.3748824 -0.3515780 -0.2347929 -0.2039107 0.2124047 0.2515864 0.3289170 0.3316731 0.3320748 0.3390042 0.4182944 0.4264258 0.4412081 0.4434985 0.4515691 0.4670487 0.5796698 0.6198376 0.6366474 0.6713040 0.7206657 0.8200514 0.8688983 0.8988583 0.9425185 0.9908380 1.0058786 1.0870917 1.1041404 1.1196684 1.1502989 1.1822096 1.1922071 1.2229901 1.2260680 1.2562912 1.2957045 1.3065817 1.3110255 1.3669507 1.4204734 1.5454038 1.5583837 1.5827316 1.6163573 1.6268452 1.6922025 1.7493701 1.7990453 1.9020840 1.9277647 1.9841263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.76000 5620 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833933 -3.3827770 -3.3822585 -3.3816432 -3.3762476 -3.3761154 -2.0033334 -2.0032935 -2.0032103 -2.0031616 -2.0030494 -2.0030351 -2.0022925 -2.0022861 -2.0021909 -2.0020976 -1.4557939 -0.4342148 -0.3754749 -0.3528931 -0.2359130 -0.2019625 0.2138581 0.2488281 0.3269377 0.3323723 0.3338852 0.3396720 0.4131890 0.4263144 0.4444957 0.4460620 0.4510810 0.4686670 0.5791269 0.6190456 0.6325590 0.6664257 0.7182437 0.8295034 0.8654898 0.8902960 0.9505005 0.9848166 1.0119130 1.0795410 1.1137434 1.1331471 1.1529963 1.1889786 1.1963787 1.2218005 1.2299456 1.2494369 1.2934717 1.3029516 1.3149864 1.3804667 1.4082617 1.5290977 1.5367664 1.5811666 1.6063183 1.6452435 1.6941177 1.7752206 1.7937472 1.8998283 1.9335428 1.9872490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.76000 5621 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837179 -3.3828082 -3.3822278 -3.3813208 -3.3762788 -3.3760841 -2.0033383 -2.0032905 -2.0032146 -2.0031573 -2.0030502 -2.0030308 -2.0022928 -2.0022775 -2.0021898 -2.0020958 -1.4557696 -0.4322789 -0.3762765 -0.3547425 -0.2367387 -0.2003749 0.2165048 0.2462236 0.3246083 0.3317887 0.3363926 0.3401636 0.4083708 0.4253952 0.4466497 0.4487727 0.4530001 0.4704751 0.5756290 0.6190408 0.6270455 0.6607879 0.7170079 0.8416296 0.8614857 0.8879244 0.9551179 0.9789685 1.0209650 1.0722821 1.1238936 1.1421215 1.1572365 1.1864359 1.2095247 1.2195186 1.2308872 1.2398722 1.2870052 1.2994221 1.3259693 1.3936297 1.4019769 1.5005449 1.5282469 1.5784193 1.5930181 1.6722979 1.6989857 1.7859595 1.8025641 1.8997024 1.9348826 1.9803346 1.9977210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.58000 0.76000 5622 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840237 -3.3828376 -3.3821987 -3.3810180 -3.3763086 -3.3760543 -2.0033318 -2.0032913 -2.0032120 -2.0031569 -2.0030372 -2.0030231 -2.0023040 -2.0022752 -2.0021928 -2.0020976 -1.4557499 -0.4297429 -0.3772352 -0.3571116 -0.2372988 -0.1991488 0.2203187 0.2439339 0.3224611 0.3299466 0.3388486 0.3406081 0.4039022 0.4243625 0.4465849 0.4515347 0.4575005 0.4724392 0.5703633 0.6147533 0.6236011 0.6558309 0.7172032 0.8482689 0.8658854 0.8900404 0.9507008 0.9812682 1.0306211 1.0668732 1.1340958 1.1428755 1.1670320 1.1814354 1.2110389 1.2224358 1.2244973 1.2384940 1.2800664 1.2987142 1.3366858 1.3808543 1.4260942 1.4750911 1.5192289 1.5692977 1.5938528 1.6866842 1.7139991 1.7866082 1.8194298 1.9039269 1.9284070 1.9644018 1.9904952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.76000 5623 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843068 -3.3828659 -3.3821716 -3.3807390 -3.3763360 -3.3760269 -2.0033369 -2.0032908 -2.0032119 -2.0031674 -2.0030462 -2.0030105 -2.0023140 -2.0022832 -2.0021938 -2.0021021 -1.4557343 -0.4266526 -0.3782888 -0.3599788 -0.2376449 -0.1982495 0.2251759 0.2421051 0.3205303 0.3270976 0.3397663 0.3422225 0.3998235 0.4234870 0.4459040 0.4543557 0.4623096 0.4745138 0.5647233 0.6051106 0.6225706 0.6517518 0.7191825 0.8473167 0.8813216 0.8942060 0.9424157 0.9878899 1.0394708 1.0644004 1.1399371 1.1447607 1.1683283 1.1822038 1.1989643 1.2154620 1.2329856 1.2415244 1.2746803 1.2984198 1.3351840 1.3816346 1.4426636 1.4614734 1.5095621 1.5611895 1.6025818 1.6895201 1.7322871 1.7935833 1.8298743 1.9120008 1.9142504 1.9444906 1.9779972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.76000 5624 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845618 -3.3828905 -3.3821473 -3.3804867 -3.3763603 -3.3760015 -2.0033397 -2.0032813 -2.0032103 -2.0031612 -2.0030580 -2.0030113 -2.0023156 -2.0022792 -2.0021841 -2.0020979 -1.4557226 -0.4230664 -0.3793705 -0.3633104 -0.2378354 -0.1976221 0.2307399 0.2409915 0.3185893 0.3237267 0.3392681 0.3447098 0.3961777 0.4229001 0.4450273 0.4571097 0.4665935 0.4766458 0.5598041 0.5944179 0.6197155 0.6484846 0.7232040 0.8462129 0.8980496 0.8987884 0.9378445 0.9940132 1.0463105 1.0649600 1.1381777 1.1510917 1.1594296 1.1861494 1.1909104 1.2101601 1.2368146 1.2465307 1.2712836 1.2980690 1.3215550 1.3921559 1.4341428 1.4790696 1.5009943 1.5580679 1.6161916 1.6887553 1.7420360 1.8064461 1.8377117 1.8940889 1.9184343 1.9229413 1.9610088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 916.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.64000 0.76000 5625 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847861 -3.3829126 -3.3821263 -3.3802670 -3.3763822 -3.3759805 -2.0033553 -2.0032904 -2.0032103 -2.0031687 -2.0030669 -2.0030162 -2.0023159 -2.0022904 -2.0021904 -2.0021052 -1.4557141 -0.4190609 -0.3804149 -0.3670555 -0.2379256 -0.1972049 0.2355482 0.2418650 0.3156685 0.3210127 0.3382043 0.3471189 0.3929870 0.4226699 0.4439268 0.4596808 0.4699662 0.4787596 0.5563994 0.5841420 0.6142047 0.6460634 0.7292519 0.8440928 0.9030219 0.9113915 0.9433334 0.9983585 1.0510509 1.0655898 1.1365849 1.1440254 1.1612832 1.1757172 1.1945829 1.2066463 1.2345318 1.2526946 1.2708364 1.2958171 1.3087408 1.3879492 1.4392248 1.4906568 1.5036703 1.5603564 1.6333228 1.6862303 1.7450249 1.8122756 1.8477067 1.8777655 1.8887829 1.9293689 1.9499997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.76000 5626 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849741 -3.3829308 -3.3821084 -3.3800822 -3.3764004 -3.3759625 -2.0033424 -2.0032882 -2.0032063 -2.0031725 -2.0030693 -2.0030008 -2.0023130 -2.0023055 -2.0021928 -2.0020992 -1.4557082 -0.4147360 -0.3813617 -0.3711350 -0.2379592 -0.1969387 0.2368545 0.2471916 0.3110350 0.3198756 0.3367249 0.3492780 0.3903044 0.4228485 0.4425393 0.4619659 0.4722711 0.4807814 0.5550532 0.5750295 0.6065640 0.6443508 0.7370705 0.8386126 0.9089226 0.9203389 0.9589960 1.0014442 1.0515223 1.0640923 1.1370033 1.1381772 1.1581393 1.1689226 1.1923624 1.2070789 1.2301629 1.2586368 1.2736419 1.2903717 1.3032038 1.3728747 1.4468219 1.4992288 1.5164810 1.5690116 1.6511296 1.6844226 1.7452743 1.8097940 1.8382996 1.8546466 1.8880036 1.9333183 1.9439882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.070 120.725 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.68000 0.76000 5627 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829450 -3.3820942 -3.3799349 -3.3764143 -3.3759481 -2.0033440 -2.0032859 -2.0032026 -2.0031669 -2.0030891 -2.0029846 -2.0023140 -2.0023048 -2.0022025 -2.0020953 -1.4557043 -0.4102377 -0.3821613 -0.3754186 -0.2379663 -0.1967756 0.2368532 0.2543941 0.3054303 0.3197228 0.3349857 0.3510803 0.3881718 0.4234380 0.4408537 0.4638684 0.4735836 0.4825874 0.5559517 0.5675961 0.5977466 0.6431210 0.7462257 0.8295411 0.9173756 0.9287853 0.9773466 1.0056755 1.0407272 1.0663389 1.1343312 1.1394446 1.1475960 1.1641513 1.1914995 1.2047708 1.2289110 1.2623696 1.2786350 1.2864225 1.3017812 1.3565602 1.4449009 1.5188649 1.5255061 1.5836164 1.6601887 1.6918436 1.7433197 1.8040113 1.8188403 1.8256516 1.8986128 1.9365657 1.9447335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1577.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.70000 0.76000 5628 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852319 -3.3829556 -3.3820839 -3.3798289 -3.3764253 -3.3759377 -2.0033524 -2.0032850 -2.0032009 -2.0031775 -2.0030933 -2.0029858 -2.0023150 -2.0023039 -2.0022038 -2.0020974 -1.4557019 -0.4058192 -0.3827891 -0.3796489 -0.2379645 -0.1966808 0.2367654 0.2617102 0.2995044 0.3200904 0.3332211 0.3524346 0.3866224 0.4243422 0.4390204 0.4652957 0.4741610 0.4840349 0.5584225 0.5627442 0.5886103 0.6422494 0.7560541 0.8186931 0.9246577 0.9407538 0.9892879 1.0148438 1.0263817 1.0700125 1.1180714 1.1388414 1.1509886 1.1588113 1.1920736 1.1990417 1.2309420 1.2629135 1.2822457 1.2885913 1.3019487 1.3412871 1.4398919 1.5287893 1.5421436 1.6022696 1.6574885 1.7086824 1.7385402 1.7954956 1.8007703 1.8037357 1.9017784 1.9348940 1.9501386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.72000 0.76000 5629 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852981 -3.3829623 -3.3820777 -3.3797646 -3.3764316 -3.3759311 -2.0033492 -2.0032796 -2.0032002 -2.0031773 -2.0031026 -2.0029980 -2.0023311 -2.0023056 -2.0022032 -2.0021000 -1.4557007 -0.4020593 -0.3836897 -0.3827810 -0.2379619 -0.1966319 0.2367206 0.2680162 0.2941173 0.3206237 0.3318100 0.3532748 0.3856848 0.4252725 0.4374440 0.4661802 0.4743640 0.4849801 0.5575913 0.5652848 0.5798072 0.6417180 0.7651187 0.8086222 0.9285667 0.9564418 0.9922864 1.0028099 1.0415067 1.0721368 1.0950918 1.1406927 1.1491496 1.1632784 1.1877691 1.1970634 1.2332156 1.2616786 1.2850971 1.2910393 1.3060352 1.3278833 1.4358704 1.5313997 1.5576864 1.6226888 1.6511289 1.7153041 1.7388266 1.7842887 1.7888901 1.7929895 1.9021660 1.9352826 1.9466541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.74000 0.76000 5630 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853200 -3.3829643 -3.3820758 -3.3797426 -3.3764334 -3.3759289 -2.0033476 -2.0032597 -2.0031987 -2.0031739 -2.0031023 -2.0029932 -2.0023411 -2.0023052 -2.0022037 -2.0020910 -1.4557003 -0.4003762 -0.3851233 -0.3831228 -0.2379608 -0.1966167 0.2367094 0.2709109 0.2915455 0.3208858 0.3312490 0.3535592 0.3853735 0.4257016 0.4367802 0.4664838 0.4744113 0.4853110 0.5565995 0.5717929 0.5719099 0.6415399 0.7694846 0.8038660 0.9297854 0.9678754 0.9876489 0.9959503 1.0632742 1.0650333 1.0807123 1.1443327 1.1444232 1.1684173 1.1831231 1.1975708 1.2340321 1.2609470 1.2869646 1.2909513 1.3124742 1.3190251 1.4343784 1.5321797 1.5632760 1.6371271 1.6436994 1.7110034 1.7447817 1.7790314 1.7846192 1.7894548 1.9022114 1.9381801 1.9412746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.46000 0.78000 5631 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828762 -3.3827827 -3.3822500 -3.3821583 -3.3762506 -3.3761145 -2.0033241 -2.0033125 -2.0032109 -2.0031663 -2.0030546 -2.0030388 -2.0022975 -2.0022851 -2.0021805 -2.0021099 -1.4559536 -0.4355657 -0.3746428 -0.3506730 -0.2300631 -0.2112966 0.2142166 0.2597727 0.3238868 0.3245540 0.3360901 0.3385915 0.4161036 0.4332394 0.4397212 0.4425127 0.4547392 0.4640160 0.5681619 0.6257948 0.6478322 0.6651620 0.7343300 0.8199526 0.8817357 0.9191053 0.9378879 0.9849131 1.0044381 1.0793799 1.0898225 1.0908585 1.1382759 1.1638963 1.1879417 1.2061962 1.2230548 1.2634722 1.2955372 1.3014515 1.3087226 1.3916638 1.4424800 1.5205532 1.5815892 1.5983279 1.6447907 1.6667737 1.6945889 1.7155529 1.8209069 1.8728376 1.9216164 1.9572311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 973.997 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.48000 0.78000 5632 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828699 -3.3825573 -3.3824770 -3.3821649 -3.3762163 -3.3761480 -2.0033262 -2.0033121 -2.0032100 -2.0031645 -2.0030452 -2.0030402 -2.0022983 -2.0022889 -2.0021815 -2.0021010 -1.4558767 -0.4360466 -0.3743982 -0.3508366 -0.2315142 -0.2087819 0.2126932 0.2569097 0.3262614 0.3273281 0.3346744 0.3386116 0.4201684 0.4279539 0.4408042 0.4410106 0.4533714 0.4647411 0.5716911 0.6237432 0.6450142 0.6681818 0.7286982 0.8183044 0.8771100 0.9133125 0.9379985 0.9886175 1.0070845 1.0873135 1.0930447 1.0968378 1.1390744 1.1695783 1.1899616 1.2125664 1.2235033 1.2614658 1.2957855 1.3023449 1.3110741 1.3811094 1.4357308 1.5440129 1.5713335 1.5953589 1.6300579 1.6591118 1.6939487 1.7068262 1.8117872 1.8852271 1.9222538 1.9663502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.78000 5633 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829021 -3.3829016 -3.3821344 -3.3821330 -3.3761827 -3.3761812 -2.0033328 -2.0033067 -2.0032067 -2.0031544 -2.0030406 -2.0030384 -2.0022941 -2.0022863 -2.0021752 -2.0021007 -1.4558038 -0.4358606 -0.3744118 -0.3515489 -0.2329687 -0.2062195 0.2120812 0.2537602 0.3282551 0.3300847 0.3319565 0.3398818 0.4221983 0.4230586 0.4412451 0.4427386 0.4519118 0.4657772 0.5742547 0.6214851 0.6418906 0.6670141 0.7243475 0.8213551 0.8734705 0.9018422 0.9452169 0.9914813 1.0074591 1.0903498 1.0962550 1.1066672 1.1422352 1.1762512 1.1920508 1.2204271 1.2233544 1.2586357 1.2957124 1.3051656 1.3119227 1.3753800 1.4263193 1.5547852 1.5723991 1.5911755 1.6046764 1.6456208 1.6946694 1.7232079 1.8035579 1.8906463 1.9247480 1.9785558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 745.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.78000 5634 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832431 -3.3829345 -3.3821019 -3.3817935 -3.3762143 -3.3761487 -2.0033346 -2.0032979 -2.0032058 -2.0031617 -2.0030448 -2.0030361 -2.0022918 -2.0022864 -2.0021885 -2.0021054 -1.4557359 -0.4350133 -0.3746823 -0.3527976 -0.2342073 -0.2038802 0.2125563 0.2505352 0.3285262 0.3311594 0.3321018 0.3408617 0.4170303 0.4237014 0.4435052 0.4450025 0.4507384 0.4670786 0.5746836 0.6200806 0.6377523 0.6625859 0.7212394 0.8292304 0.8690484 0.8931469 0.9543068 0.9883598 1.0119095 1.0837719 1.1037675 1.1203941 1.1445378 1.1870714 1.1934326 1.2227599 1.2265446 1.2540773 1.2951757 1.3049059 1.3135175 1.3811034 1.4141361 1.5481172 1.5591803 1.5862530 1.6158328 1.6260084 1.6964294 1.7476112 1.7968012 1.8915205 1.9293578 1.9865199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.78000 5635 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835752 -3.3829667 -3.3820708 -3.3814644 -3.3762463 -3.3761162 -2.0033287 -2.0032976 -2.0032078 -2.0031626 -2.0030438 -2.0030327 -2.0022947 -2.0022856 -2.0021907 -2.0020967 -1.4556738 -0.4335199 -0.3751882 -0.3545707 -0.2351540 -0.2018880 0.2142221 0.2474294 0.3262518 0.3321549 0.3340256 0.3415471 0.4120342 0.4232185 0.4458297 0.4475023 0.4512153 0.4686141 0.5723967 0.6198186 0.6315911 0.6571535 0.7193216 0.8407266 0.8628547 0.8907674 0.9623340 0.9820756 1.0200302 1.0755549 1.1133493 1.1312510 1.1475797 1.1899773 1.2031731 1.2210900 1.2289848 1.2473863 1.2910183 1.3001274 1.3227749 1.3972527 1.3999539 1.5308011 1.5403570 1.5854807 1.6060395 1.6447283 1.6988437 1.7707882 1.7925383 1.8920375 1.9328232 1.9863924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.78000 5636 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838913 -3.3829981 -3.3820411 -3.3811509 -3.3762767 -3.3760855 -2.0033392 -2.0032941 -2.0032150 -2.0031593 -2.0030461 -2.0030327 -2.0022952 -2.0022776 -2.0021893 -2.0020957 -1.4556181 -0.4314073 -0.3758899 -0.3568521 -0.2358071 -0.2002844 0.2171080 0.2446055 0.3240178 0.3315013 0.3365183 0.3419916 0.4074157 0.4222719 0.4458318 0.4499571 0.4549974 0.4703513 0.5679835 0.6180616 0.6247497 0.6524371 0.7187694 0.8503228 0.8616574 0.8930909 0.9619394 0.9823379 1.0290391 1.0688434 1.1237466 1.1333974 1.1574197 1.1861550 1.2130725 1.2198762 1.2255194 1.2432717 1.2835371 1.2988753 1.3344140 1.3844034 1.4202459 1.5035331 1.5321711 1.5855943 1.5917841 1.6721903 1.7027808 1.7845918 1.7966912 1.8948011 1.9319988 1.9741160 1.9962906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.78000 5637 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841865 -3.3830270 -3.3820128 -3.3808603 -3.3763054 -3.3760567 -2.0033361 -2.0032941 -2.0032123 -2.0031674 -2.0030371 -2.0030125 -2.0023147 -2.0022870 -2.0021916 -2.0021024 -1.4555690 -0.4287137 -0.3767337 -0.3596208 -0.2362042 -0.1990597 0.2211647 0.2421906 0.3220143 0.3295131 0.3390425 0.3422048 0.4031981 0.4213053 0.4448851 0.4525467 0.4597853 0.4722511 0.5626358 0.6090300 0.6224636 0.6485855 0.7199686 0.8490815 0.8755097 0.8977685 0.9538662 0.9892298 1.0374025 1.0654930 1.1317612 1.1342514 1.1679264 1.1809530 1.2055512 1.2182418 1.2286803 1.2444140 1.2770991 1.2988419 1.3397478 1.3779000 1.4436722 1.4805848 1.5236015 1.5744202 1.5967594 1.6882866 1.7143100 1.7890447 1.8089269 1.9008628 1.9243313 1.9542800 1.9850984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.78000 5638 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844568 -3.3830539 -3.3819875 -3.3805943 -3.3763318 -3.3760308 -2.0033604 -2.0033012 -2.0032190 -2.0031705 -2.0030450 -2.0030089 -2.0023232 -2.0022845 -2.0021946 -2.0021016 -1.4555267 -0.4254897 -0.3776581 -0.3628473 -0.2364022 -0.1981713 0.2262359 0.2403075 0.3201869 0.3265705 0.3407408 0.3427755 0.3994135 0.4205207 0.4437630 0.4551355 0.4643474 0.4742624 0.5574874 0.5975892 0.6199071 0.6453211 0.7232918 0.8478223 0.8921585 0.9038323 0.9463341 0.9954980 1.0441874 1.0662248 1.1297258 1.1435400 1.1649264 1.1843729 1.1941928 1.2132239 1.2335377 1.2478993 1.2729149 1.2988617 1.3289953 1.3880569 1.4506356 1.4786538 1.5151489 1.5663176 1.6074977 1.6906762 1.7310569 1.7978335 1.8177784 1.9036653 1.9150057 1.9315882 1.9641508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 908.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.62000 0.78000 5639 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846962 -3.3830773 -3.3819648 -3.3803577 -3.3763545 -3.3760067 -2.0033558 -2.0032930 -2.0032136 -2.0031657 -2.0030581 -2.0030091 -2.0023165 -2.0022926 -2.0021870 -2.0021035 -1.4554911 -0.4217998 -0.3785983 -0.3664889 -0.2364621 -0.1975594 0.2318498 0.2392869 0.3181210 0.3233500 0.3403805 0.3448040 0.3960821 0.4200278 0.4425244 0.4576244 0.4682124 0.4763267 0.5534403 0.5863405 0.6149190 0.6426509 0.7288415 0.8473033 0.9038125 0.9140073 0.9441799 0.9993717 1.0498631 1.0687584 1.1284792 1.1455660 1.1592800 1.1830690 1.1926408 1.2085133 1.2332273 1.2533345 1.2716759 1.2984490 1.3143228 1.3954629 1.4459203 1.4946212 1.5120273 1.5637874 1.6219436 1.6886163 1.7417304 1.8062607 1.8293809 1.8866984 1.9036205 1.9216220 1.9483877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.78000 5640 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849037 -3.3830975 -3.3819458 -3.3801554 -3.3763744 -3.3759874 -2.0033537 -2.0033000 -2.0032100 -2.0031720 -2.0030621 -2.0030077 -2.0023328 -2.0022956 -2.0021944 -2.0020990 -1.4554621 -0.4177285 -0.3794939 -0.3704818 -0.2364407 -0.1971593 0.2354429 0.2414387 0.3147196 0.3211641 0.3391848 0.3470149 0.3932287 0.4198791 0.4410935 0.4599120 0.4711024 0.4783559 0.5511381 0.5761368 0.6076742 0.6405518 0.7363713 0.8450733 0.9098082 0.9257400 0.9520087 1.0014724 1.0539218 1.0690790 1.1278980 1.1390760 1.1604131 1.1744526 1.1933342 1.2067789 1.2293305 1.2595407 1.2734399 1.2947896 1.3048525 1.3865345 1.4528700 1.5004580 1.5234536 1.5675124 1.6389032 1.6852715 1.7465726 1.8059522 1.8421204 1.8676642 1.8789626 1.9269579 1.9393214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.78000 5641 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850726 -3.3831137 -3.3819296 -3.3799887 -3.3763905 -3.3759709 -2.0033445 -2.0032920 -2.0032019 -2.0031729 -2.0030638 -2.0029830 -2.0023156 -2.0023069 -2.0021915 -2.0020965 -1.4554393 -0.4133898 -0.3802941 -0.3747233 -0.2363823 -0.1969102 0.2356159 0.2478046 0.3098277 0.3203833 0.3376138 0.3489787 0.3908978 0.4201065 0.4394399 0.4619032 0.4729602 0.4802671 0.5509287 0.5675291 0.5990446 0.6389099 0.7454156 0.8392385 0.9171833 0.9338706 0.9677500 1.0039549 1.0500442 1.0697178 1.1266559 1.1394844 1.1519698 1.1694300 1.1914751 1.2058803 1.2275752 1.2648756 1.2782050 1.2886303 1.3028998 1.3708873 1.4550507 1.5142137 1.5341408 1.5791590 1.6540414 1.6852599 1.7479818 1.8014357 1.8315369 1.8406827 1.8851791 1.9290820 1.9372402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1221.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.68000 0.78000 5642 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852019 -3.3831264 -3.3819174 -3.3798620 -3.3764029 -3.3759585 -2.0033498 -2.0032902 -2.0032009 -2.0031727 -2.0030836 -2.0029822 -2.0023170 -2.0023061 -2.0022010 -2.0020972 -1.4554225 -0.4089640 -0.3810083 -0.3789933 -0.2363184 -0.1967636 0.2353532 0.2548834 0.3043121 0.3203660 0.3359129 0.3505560 0.3891156 0.4206652 0.4376386 0.4634940 0.4739425 0.4819188 0.5525516 0.5611647 0.5899100 0.6376507 0.7553359 0.8303210 0.9263338 0.9419523 0.9820508 1.0108591 1.0366416 1.0735281 1.1245009 1.1347531 1.1466041 1.1640942 1.1919672 1.2012391 1.2295544 1.2668759 1.2836314 1.2874501 1.3025189 1.3547056 1.4507220 1.5336959 1.5410845 1.5965938 1.6581480 1.6964405 1.7459511 1.7948448 1.8127839 1.8147877 1.8944070 1.9281882 1.9429302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.70000 0.78000 5643 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852891 -3.3831349 -3.3819094 -3.3797767 -3.3764110 -3.3759502 -2.0033538 -2.0032867 -2.0031948 -2.0031714 -2.0030868 -2.0029826 -2.0023331 -2.0022992 -2.0021984 -2.0020920 -1.4554115 -0.4048085 -0.3833401 -0.3812038 -0.2362679 -0.1966840 0.2351675 0.2613430 0.2990143 0.3206948 0.3343936 0.3516603 0.3879152 0.4213940 0.4359592 0.4646032 0.4743639 0.4831572 0.5533593 0.5596908 0.5810124 0.6367807 0.7650813 0.8205070 0.9332609 0.9536471 0.9884543 1.0129136 1.0339352 1.0766503 1.1089557 1.1287838 1.1541648 1.1597280 1.1900771 1.1983299 1.2327392 1.2656505 1.2858024 1.2936928 1.3035790 1.3400491 1.4457240 1.5410951 1.5548526 1.6165346 1.6548645 1.7111479 1.7412333 1.7878902 1.7959572 1.7967354 1.8972850 1.9285652 1.9455053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.72000 0.78000 5644 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831394 -3.3819053 -3.3797339 -3.3764154 -3.3759460 -2.0033555 -2.0032900 -2.0031998 -2.0031772 -2.0030922 -2.0029788 -2.0023477 -2.0023084 -2.0021994 -2.0020907 -1.4554060 -0.4018464 -0.3862071 -0.3814971 -0.2362409 -0.1966494 0.2350823 0.2656304 0.2953440 0.3210098 0.3334618 0.3522286 0.3873067 0.4219462 0.4348810 0.4651757 0.4744953 0.4838271 0.5519251 0.5639750 0.5732999 0.6363347 0.7721952 0.8131525 0.9362734 0.9673543 0.9905683 0.9977132 1.0545220 1.0736156 1.0904297 1.1290911 1.1541906 1.1635659 1.1844739 1.1986852 1.2348504 1.2640177 1.2876683 1.2966853 1.3082956 1.3287610 1.4426761 1.5426737 1.5648740 1.6334130 1.6506066 1.7128755 1.7435173 1.7815925 1.7856206 1.7882171 1.8977290 1.9316618 1.9412645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.44000 0.80000 5645 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830308 -3.3829396 -3.3820931 -3.3820028 -3.3762833 -3.3760817 -2.0033254 -2.0033120 -2.0032014 -2.0031610 -2.0030769 -2.0030357 -2.0023025 -2.0022771 -2.0021783 -2.0021058 -1.4560509 -0.4345390 -0.3751284 -0.3508161 -0.2286842 -0.2138768 0.2163617 0.2632331 0.3196214 0.3227400 0.3350420 0.3410302 0.4116912 0.4377910 0.4398259 0.4448280 0.4558871 0.4638795 0.5635558 0.6277739 0.6522603 0.6594708 0.7403202 0.8239681 0.8892923 0.9178916 0.9417456 0.9831860 1.0013292 1.0709866 1.0821019 1.0891960 1.1341054 1.1554819 1.1865971 1.2021434 1.2219155 1.2671283 1.2945611 1.3011741 1.3070521 1.4016132 1.4495713 1.5021750 1.5918714 1.5972407 1.6360947 1.6943739 1.6950544 1.7366335 1.8272723 1.8540515 1.9188366 1.9527923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2017.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.80000 5646 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830251 -3.3826340 -3.3823997 -3.3820099 -3.3762499 -3.3761147 -2.0033245 -2.0033161 -2.0032067 -2.0031664 -2.0030599 -2.0030393 -2.0023020 -2.0022860 -2.0021801 -2.0021056 -1.4559359 -0.4354751 -0.3745733 -0.3509250 -0.2296089 -0.2116767 0.2140907 0.2600122 0.3232344 0.3248784 0.3350852 0.3398763 0.4158395 0.4320393 0.4409776 0.4427629 0.4543698 0.4641637 0.5666140 0.6258196 0.6495772 0.6627352 0.7341930 0.8216586 0.8837866 0.9148827 0.9405776 0.9870255 1.0059137 1.0786765 1.0842573 1.0959670 1.1335571 1.1639973 1.1884593 1.2054065 1.2228115 1.2650508 1.2951412 1.3022440 1.3085390 1.3946763 1.4423611 1.5210244 1.5862147 1.5953917 1.6459630 1.6679550 1.6957451 1.7138837 1.8176126 1.8672967 1.9219336 1.9590076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.80000 5647 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830564 -3.3827453 -3.3822895 -3.3819787 -3.3762158 -3.3761478 -2.0033268 -2.0033106 -2.0032067 -2.0031459 -2.0030416 -2.0030337 -2.0022950 -2.0022883 -2.0021785 -2.0020988 -1.4558240 -0.4357495 -0.3742599 -0.3515810 -0.2309755 -0.2089648 0.2125944 0.2564384 0.3258399 0.3279275 0.3329668 0.3407909 0.4190371 0.4262166 0.4420671 0.4426875 0.4526147 0.4648038 0.5692078 0.6233629 0.6465845 0.6622396 0.7291849 0.8232401 0.8794009 0.9047960 0.9472307 0.9903395 1.0081585 1.0850024 1.0928833 1.0979273 1.1340650 1.1718103 1.1912984 1.2131584 1.2233617 1.2625047 1.2956589 1.3043838 1.3110655 1.3866931 1.4327427 1.5432980 1.5785060 1.5911074 1.6314536 1.6589501 1.6983570 1.7059026 1.8086553 1.8755351 1.9239774 1.9714813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.80000 5648 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830902 -3.3830900 -3.3819466 -3.3819463 -3.3761818 -3.3761814 -2.0033275 -2.0033071 -2.0032003 -2.0031641 -2.0030301 -2.0030259 -2.0022929 -2.0022842 -2.0021825 -2.0020986 -1.4557168 -0.4353609 -0.3742024 -0.3527676 -0.2322955 -0.2062843 0.2120952 0.2527355 0.3281495 0.3302926 0.3308943 0.3419471 0.4206088 0.4207712 0.4431935 0.4446343 0.4509293 0.4657452 0.5702718 0.6214223 0.6426665 0.6583103 0.7254216 0.8291842 0.8741489 0.8963901 0.9568771 0.9891224 1.0124214 1.0883973 1.0942889 1.1075329 1.1358011 1.1821357 1.1931937 1.2211179 1.2231890 1.2589192 1.2956261 1.3054339 1.3135450 1.3855504 1.4205062 1.5553113 1.5777242 1.5899162 1.6058966 1.6452109 1.6996651 1.7219840 1.8009735 1.8797831 1.9271623 1.9825541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1122.854 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.52000 0.80000 5649 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834278 -3.3831239 -3.3819154 -3.3816115 -3.3762136 -3.3761489 -2.0033360 -2.0033006 -2.0032063 -2.0031638 -2.0030441 -2.0030369 -2.0022927 -2.0022873 -2.0021882 -2.0021057 -1.4556159 -0.4343194 -0.3743947 -0.3544684 -0.2333728 -0.2038850 0.2127456 0.2491126 0.3278065 0.3305362 0.3327684 0.3428610 0.4155268 0.4208507 0.4452609 0.4468129 0.4501852 0.4669625 0.5690104 0.6205701 0.6364539 0.6531512 0.7228706 0.8389580 0.8663702 0.8944233 0.9669808 0.9836939 1.0199414 1.0805876 1.1023308 1.1196126 1.1374719 1.1918296 1.1973336 1.2221230 1.2260077 1.2542259 1.2940182 1.3013639 1.3206844 1.3951630 1.4060796 1.5508847 1.5611461 1.5899929 1.6158233 1.6259645 1.7016579 1.7439805 1.7951346 1.8823976 1.9303694 1.9876459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.80000 5650 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837530 -3.3831557 -3.3818846 -3.3812895 -3.3762446 -3.3761170 -2.0033296 -2.0032976 -2.0032069 -2.0031584 -2.0030402 -2.0030250 -2.0022931 -2.0022782 -2.0021865 -2.0020954 -1.4555226 -0.4326447 -0.3748114 -0.3566650 -0.2341509 -0.2018718 0.2146258 0.2457419 0.3255546 0.3318170 0.3344796 0.3434999 0.4107748 0.4201661 0.4454329 0.4489537 0.4528001 0.4684309 0.5655083 0.6197367 0.6278136 0.6487990 0.7216342 0.8503696 0.8600594 0.8972790 0.9705464 0.9826674 1.0285009 1.0726158 1.1125959 1.1237217 1.1458958 1.1902097 1.2098335 1.2202608 1.2261041 1.2498237 1.2876539 1.2992743 1.3318845 1.3891515 1.4150352 1.5328827 1.5454587 1.5895337 1.6070060 1.6449398 1.7034329 1.7647772 1.7919840 1.8856962 1.9317105 1.9840271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.80000 5651 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840593 -3.3831861 -3.3818558 -3.3809870 -3.3762741 -3.3760871 -2.0033320 -2.0032957 -2.0032038 -2.0031647 -2.0030314 -2.0030153 -2.0023037 -2.0022800 -2.0021872 -2.0020950 -1.4554377 -0.4303682 -0.3754104 -0.3593368 -0.2346412 -0.2002721 0.2177414 0.2427536 0.3235068 0.3311753 0.3367762 0.3438508 0.4064423 0.4192144 0.4442092 0.4512206 0.4573261 0.4701102 0.5606324 0.6127168 0.6228359 0.6452531 0.7220634 0.8511392 0.8690351 0.9026163 0.9632004 0.9908388 1.0363992 1.0677790 1.1212673 1.1245136 1.1584635 1.1857075 1.2106486 1.2197429 1.2256810 1.2488789 1.2804529 1.2992624 1.3416499 1.3771494 1.4381070 1.5077058 1.5375826 1.5904456 1.5939590 1.6727874 1.7055156 1.7814069 1.7925077 1.8908478 1.9287622 1.9669988 1.9912603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.80000 5652 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843429 -3.3832143 -3.3818295 -3.3807082 -3.3763019 -3.3760595 -2.0033374 -2.0033037 -2.0032150 -2.0031694 -2.0030247 -2.0030087 -2.0023145 -2.0022857 -2.0021890 -2.0021018 -1.4553620 -0.4275326 -0.3761377 -0.3624569 -0.2348896 -0.1990648 0.2220177 0.2402442 0.3216796 0.3290819 0.3392012 0.3438950 0.4025434 0.4183040 0.4427914 0.4535582 0.4619978 0.4719557 0.5554530 0.6008219 0.6203400 0.6420612 0.7246159 0.8492742 0.8847275 0.9093199 0.9552073 0.9978665 1.0427778 1.0677591 1.1194743 1.1345456 1.1669050 1.1809525 1.2011509 1.2160389 1.2305056 1.2509622 1.2752730 1.2995157 1.3360038 1.3823970 1.4589434 1.4892950 1.5298368 1.5782732 1.6015192 1.6895530 1.7142019 1.7928443 1.7976435 1.8970475 1.9207334 1.9448376 1.9706337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.80000 5653 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845985 -3.3832397 -3.3818057 -3.3804571 -3.3763264 -3.3760345 -2.0033634 -2.0033044 -2.0032162 -2.0031657 -2.0030405 -2.0030043 -2.0023222 -2.0022833 -2.0021932 -2.0020999 -1.4552961 -0.4241939 -0.3769325 -0.3659882 -0.2349575 -0.1982000 0.2272587 0.2383174 0.3199387 0.3261085 0.3410957 0.3439725 0.3991001 0.4175998 0.4413321 0.4558651 0.4662204 0.4739091 0.5509165 0.5887394 0.6158527 0.6392090 0.7295351 0.8492629 0.8995685 0.9176208 0.9498159 1.0015287 1.0487149 1.0710717 1.1176655 1.1422618 1.1616981 1.1854896 1.1927270 1.2114776 1.2312581 1.2551190 1.2730804 1.2997694 1.3209343 1.3956131 1.4596562 1.4955310 1.5241990 1.5711697 1.6127924 1.6907206 1.7306340 1.7995678 1.8089079 1.8952720 1.9128619 1.9219447 1.9494971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1047.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.62000 0.80000 5654 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848230 -3.3832617 -3.3817852 -3.3802368 -3.3763476 -3.3760133 -2.0033614 -2.0033124 -2.0032139 -2.0031732 -2.0030518 -2.0029981 -2.0023092 -2.0022895 -2.0021989 -2.0021007 -1.4552401 -0.4204228 -0.3777345 -0.3698779 -0.2349082 -0.1976128 0.2327156 0.2375156 0.3176782 0.3231430 0.3411896 0.3452432 0.3961209 0.4171826 0.4397885 0.4580623 0.4696397 0.4758949 0.5477696 0.5775377 0.6090809 0.6367762 0.7366601 0.8492865 0.9096166 0.9290428 0.9501951 1.0026465 1.0545879 1.0737798 1.1164136 1.1406490 1.1597797 1.1821397 1.1933673 1.2074402 1.2280095 1.2608866 1.2739982 1.2985954 1.3079650 1.3975103 1.4595562 1.5051656 1.5298355 1.5699381 1.6271690 1.6873243 1.7425408 1.8001458 1.8274595 1.8779665 1.8906497 1.9199929 1.9372157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 0.80000 5655 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850115 -3.3832801 -3.3817676 -3.3800528 -3.3763656 -3.3759946 -2.0033555 -2.0033068 -2.0032053 -2.0031747 -2.0030585 -2.0029844 -2.0023216 -2.0023174 -2.0021904 -2.0020989 -1.4551943 -0.4163134 -0.3784928 -0.3740437 -0.2347992 -0.1972354 0.2344146 0.2414906 0.3139127 0.3214302 0.3400500 0.3471324 0.3936328 0.4170928 0.4381108 0.4600546 0.4720736 0.4778247 0.5464811 0.5677841 0.6007485 0.6347464 0.7455202 0.8468134 0.9168186 0.9393448 0.9594479 1.0035728 1.0562118 1.0746801 1.1148451 1.1379462 1.1574221 1.1761374 1.1923376 1.2062302 1.2251356 1.2669796 1.2775209 1.2922813 1.3039901 1.3858695 1.4641852 1.5127207 1.5422904 1.5766877 1.6429278 1.6840628 1.7488146 1.7972933 1.8389688 1.8546651 1.8740875 1.9213889 1.9331905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.80000 5656 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851612 -3.3832947 -3.3817535 -3.3799055 -3.3763795 -3.3759804 -2.0033487 -2.0032985 -2.0031974 -2.0031709 -2.0030596 -2.0029806 -2.0023184 -2.0023082 -2.0021876 -2.0020897 -1.4551588 -0.4120001 -0.3792985 -0.3782242 -0.2346750 -0.1970065 0.2339782 0.2481546 0.3089921 0.3208790 0.3385458 0.3488480 0.3916649 0.4173280 0.4363147 0.4617429 0.4735535 0.4795977 0.5470876 0.5600100 0.5917514 0.6330983 0.7554731 0.8407368 0.9253921 0.9464308 0.9733200 1.0075446 1.0475269 1.0778666 1.1135086 1.1414517 1.1441462 1.1722128 1.1918867 1.2031390 1.2268910 1.2706224 1.2839035 1.2872114 1.3040527 1.3700801 1.4620010 1.5296927 1.5492779 1.5920111 1.6542061 1.6871063 1.7507292 1.7924337 1.8258311 1.8286397 1.8829474 1.9208022 1.9357280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.80000 5657 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852696 -3.3833054 -3.3817433 -3.3797995 -3.3763901 -3.3759698 -2.0033586 -2.0032921 -2.0031950 -2.0031689 -2.0030772 -2.0029803 -2.0023213 -2.0023071 -2.0021950 -2.0020906 -1.4551334 -0.4077180 -0.3827985 -0.3795093 -0.2345675 -0.1968770 0.2335782 0.2546391 0.3038965 0.3208928 0.3370559 0.3501727 0.3902381 0.4177985 0.4345721 0.4630284 0.4742876 0.4810639 0.5484227 0.5554845 0.5829077 0.6318641 0.7656483 0.8322601 0.9344533 0.9542916 0.9827054 1.0156826 1.0357331 1.0816064 1.1128287 1.1237372 1.1495720 1.1678231 1.1914636 1.1994369 1.2306194 1.2696593 1.2864011 1.2929425 1.3046568 1.3544898 1.4565838 1.5470527 1.5541512 1.6110768 1.6556519 1.7000771 1.7482590 1.7868538 1.8051498 1.8081552 1.8912962 1.9212531 1.9407890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 0.80000 5658 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853354 -3.3833118 -3.3817370 -3.3797350 -3.3763962 -3.3759634 -2.0033479 -2.0032937 -2.0031929 -2.0031736 -2.0030763 -2.0029629 -2.0023347 -2.0022989 -2.0021934 -2.0020852 -1.4551182 -0.4040141 -0.3864814 -0.3798405 -0.2344963 -0.1968124 0.2333481 0.2596930 0.2997277 0.3210968 0.3359325 0.3510073 0.3893761 0.4182967 0.4332293 0.4638357 0.4745960 0.4820491 0.5475032 0.5567344 0.5751903 0.6310971 0.7744087 0.8240681 0.9401991 0.9654974 0.9868803 1.0075845 1.0457314 1.0810826 1.1027312 1.1144545 1.1574435 1.1642416 1.1868054 1.1996522 1.2340923 1.2671923 1.2883799 1.3008173 1.3061610 1.3413929 1.4521199 1.5522323 1.5643974 1.6283234 1.6544145 1.7110921 1.7445868 1.7831420 1.7898995 1.7928022 1.8941690 1.9242807 1.9412173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.80000 5659 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853576 -3.3833138 -3.3817348 -3.3797134 -3.3763980 -3.3759613 -2.0033499 -2.0032924 -2.0031886 -2.0031770 -2.0030730 -2.0029528 -2.0023506 -2.0022878 -2.0021958 -2.0020805 -1.4551131 -0.4023207 -0.3881719 -0.3799484 -0.2344716 -0.1967930 0.2332753 0.2617050 0.2980193 0.3212070 0.3355079 0.3512913 0.3890902 0.4185187 0.4327099 0.4641092 0.4746769 0.4823986 0.5466359 0.5590132 0.5712843 0.6308360 0.7782824 0.8203082 0.9418920 0.9733749 0.9911257 0.9952821 1.0656578 1.0675081 1.0959727 1.1143887 1.1617194 1.1625280 1.1837376 1.2001419 1.2355215 1.2659028 1.2894178 1.3033956 1.3084742 1.3352822 1.4504208 1.5530050 1.5691579 1.6353326 1.6551466 1.7118863 1.7459760 1.7808003 1.7847465 1.7866760 1.8947237 1.9269155 1.9388239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1241.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.42000 0.82000 5660 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831823 -3.3830936 -3.3819378 -3.3818500 -3.3763168 -3.3760491 -2.0033250 -2.0033096 -2.0032010 -2.0031617 -2.0030821 -2.0030340 -2.0023009 -2.0022745 -2.0021760 -2.0021080 -1.4561846 -0.4330711 -0.3758851 -0.3510122 -0.2285068 -0.2154660 0.2191256 0.2671333 0.3147526 0.3210430 0.3336691 0.3435278 0.4073369 0.4402919 0.4423331 0.4475144 0.4571180 0.4640976 0.5597940 0.6294598 0.6540774 0.6562367 0.7467526 0.8283769 0.8976674 0.9148086 0.9457047 0.9806037 0.9980499 1.0646296 1.0731546 1.0892369 1.1264327 1.1467234 1.1829127 1.2043231 1.2204801 1.2703656 1.2937894 1.2990689 1.3071736 1.4012795 1.4585425 1.4943205 1.5751112 1.6134657 1.6355857 1.6951010 1.7176971 1.7632445 1.8336933 1.8351789 1.9155799 1.9506878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 786.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.44000 0.82000 5661 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827908 -3.3822426 -3.3818564 -3.3762836 -3.3760819 -2.0033250 -2.0033183 -2.0032058 -2.0031671 -2.0030722 -2.0030368 -2.0023034 -2.0022808 -2.0021791 -2.0021088 -1.4560332 -0.4344534 -0.3750452 -0.3510704 -0.2280448 -0.2144574 0.2162028 0.2636028 0.3189824 0.3229532 0.3345010 0.3418622 0.4115056 0.4355936 0.4420826 0.4450078 0.4555463 0.4639325 0.5622628 0.6279590 0.6532010 0.6574802 0.7404537 0.8255508 0.8913934 0.9151430 0.9431075 0.9847229 1.0036102 1.0703229 1.0752334 1.0957006 1.1262954 1.1581716 1.1869631 1.2015240 1.2218271 1.2685779 1.2944817 1.3011528 1.3072763 1.4035541 1.4497430 1.5033138 1.5888624 1.6024905 1.6376328 1.6898360 1.7016171 1.7352041 1.8238123 1.8487914 1.9205504 1.9536263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.82000 5662 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832097 -3.3825874 -3.3824466 -3.3818254 -3.3762491 -3.3761148 -2.0033236 -2.0033124 -2.0032025 -2.0031458 -2.0030551 -2.0030321 -2.0022971 -2.0022823 -2.0021767 -2.0021027 -1.4558832 -0.4351836 -0.3744206 -0.3516746 -0.2289292 -0.2120069 0.2138872 0.2596188 0.3225504 0.3256843 0.3335198 0.3419990 0.4150197 0.4297048 0.4433854 0.4436125 0.4535989 0.4641420 0.5646932 0.6254397 0.6504025 0.6574100 0.7349777 0.8257914 0.8863230 0.9074919 0.9484742 0.9880696 1.0077799 1.0756488 1.0825005 1.0996962 1.1257512 1.1691980 1.1897216 1.2062339 1.2227755 1.2665301 1.2952229 1.3034719 1.3098022 1.3980765 1.4396791 1.5211550 1.5902368 1.5932014 1.6472733 1.6677771 1.7016647 1.7126717 1.8142154 1.8587138 1.9236338 1.9643901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.82000 5663 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832444 -3.3829347 -3.3821016 -3.3817937 -3.3762152 -3.3761484 -2.0033277 -2.0033148 -2.0032021 -2.0031663 -2.0030389 -2.0030369 -2.0022962 -2.0022866 -2.0021864 -2.0021019 -1.4557370 -0.4352546 -0.3740394 -0.3528039 -0.2302024 -0.2091280 0.2124469 0.2554336 0.3253642 0.3288217 0.3315469 0.3430218 0.4173440 0.4240713 0.4436180 0.4450216 0.4515374 0.4646863 0.5661256 0.6230629 0.6470181 0.6537959 0.7306307 0.8297326 0.8802818 0.8999170 0.9582999 0.9878599 1.0127228 1.0816289 1.0944183 1.0955457 1.1281567 1.1785887 1.1924361 1.2146385 1.2229278 1.2636850 1.2955205 1.3048147 1.3133887 1.3931040 1.4272110 1.5428620 1.5859692 1.5868785 1.6331341 1.6586665 1.7031246 1.7062966 1.8056724 1.8654252 1.9262433 1.9765837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.82000 5664 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832777 -3.3832773 -3.3817618 -3.3817615 -3.3761815 -3.3761811 -2.0033291 -2.0033086 -2.0032005 -2.0031657 -2.0030276 -2.0030195 -2.0022914 -2.0022858 -2.0021812 -2.0020981 -1.4555969 -0.4346695 -0.3739105 -0.3544372 -0.2313822 -0.2063604 0.2120808 0.2512786 0.3278892 0.3291349 0.3317466 0.3440767 0.4181852 0.4188418 0.4450428 0.4467856 0.4499318 0.4655507 0.5656831 0.6215830 0.6411221 0.6489192 0.7274836 0.8373155 0.8711672 0.8986655 0.9696066 0.9835495 1.0201826 1.0849976 1.0912402 1.1085636 1.1288989 1.1907334 1.1944148 1.2216912 1.2227566 1.2601844 1.2952600 1.3030669 1.3195995 1.3961673 1.4126913 1.5565647 1.5797672 1.5920964 1.6079242 1.6452440 1.7056786 1.7192990 1.7990062 1.8705677 1.9291304 1.9849917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.82000 5665 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836093 -3.3833113 -3.3817308 -3.3814332 -3.3762128 -3.3761486 -2.0033416 -2.0033039 -2.0032021 -2.0031644 -2.0030451 -2.0030286 -2.0022888 -2.0022808 -2.0021843 -2.0021008 -1.4554648 -0.4334430 -0.3740237 -0.3565543 -0.2322986 -0.2039299 0.2129162 0.2473424 0.3269864 0.3301818 0.3335938 0.3449030 0.4139216 0.4179986 0.4453733 0.4485921 0.4510784 0.4667100 0.5630701 0.6206382 0.6315934 0.6452485 0.7256036 0.8476729 0.8623822 0.9021023 0.9755993 0.9826525 1.0286472 1.0767277 1.1008860 1.1153886 1.1340601 1.1925234 1.2050353 1.2212483 1.2249221 1.2564302 1.2915733 1.2997357 1.3296219 1.3944207 1.4113991 1.5532805 1.5648168 1.5934575 1.6167008 1.6268708 1.7070579 1.7385864 1.7945241 1.8754780 1.9305718 1.9874636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.82000 5666 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839262 -3.3833427 -3.3817013 -3.3811200 -3.3762431 -3.3761178 -2.0033415 -2.0033035 -2.0032055 -2.0031663 -2.0030266 -2.0030182 -2.0022910 -2.0022776 -2.0021836 -2.0020962 -1.4553425 -0.4315989 -0.3743500 -0.3591326 -0.2329139 -0.2019208 0.2150095 0.2437666 0.3249782 0.3314558 0.3351325 0.3454543 0.4094922 0.4171869 0.4438878 0.4504667 0.4550571 0.4681285 0.5587905 0.6157744 0.6238044 0.6420630 0.7252870 0.8533245 0.8633034 0.9079291 0.9686229 0.9932172 1.0364134 1.0704569 1.1104239 1.1157485 1.1465345 1.1900122 1.2125280 1.2196678 1.2249750 1.2544275 1.2842418 1.2995428 1.3412740 1.3794291 1.4316835 1.5356219 1.5518311 1.5924282 1.6096786 1.6457871 1.7070400 1.7574298 1.7926629 1.8811872 1.9294524 1.9801710 1.9966176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.82000 5667 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842224 -3.3833720 -3.3816744 -3.3808291 -3.3762714 -3.3760894 -2.0033365 -2.0033134 -2.0032075 -2.0031754 -2.0030248 -2.0030114 -2.0023141 -2.0022900 -2.0021865 -2.0021010 -1.4552311 -0.4291733 -0.3748456 -0.3621471 -0.2332522 -0.2003457 0.2183401 0.2406506 0.3231581 0.3308029 0.3371976 0.3456752 0.4055054 0.4162366 0.4421365 0.4524551 0.4596366 0.4697687 0.5537601 0.6039553 0.6209676 0.6389173 0.7270269 0.8509375 0.8772293 0.9149067 0.9614239 1.0017620 1.0422567 1.0690284 1.1098701 1.1248645 1.1591359 1.1845515 1.2069741 1.2177703 1.2279841 1.2550357 1.2781545 1.3000208 1.3421147 1.3774194 1.4548977 1.5131888 1.5444090 1.5905233 1.6007498 1.6737308 1.7067275 1.7736001 1.7934300 1.8876939 1.9244883 1.9601171 1.9792144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.82000 5668 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844922 -3.3833988 -3.3816493 -3.3805639 -3.3762975 -3.3760628 -2.0033570 -2.0033126 -2.0032076 -2.0031694 -2.0030220 -2.0030047 -2.0023203 -2.0022858 -2.0021886 -2.0021002 -1.4551320 -0.4262137 -0.3754564 -0.3655648 -0.2333664 -0.1991728 0.2228042 0.2380643 0.3215119 0.3286441 0.3394507 0.3455808 0.4019785 0.4153836 0.4404017 0.4544859 0.4640542 0.4715714 0.5489145 0.5912671 0.6169378 0.6358894 0.7312066 0.8507177 0.8924184 0.9223984 0.9557106 1.0059164 1.0477250 1.0721498 1.1077168 1.1350124 1.1643706 1.1815193 1.1989379 1.2142923 1.2293571 1.2580752 1.2749444 1.3007779 1.3279867 1.3914263 1.4714610 1.5010957 1.5382655 1.5814898 1.6067898 1.6900542 1.7138510 1.7859185 1.7982257 1.8925870 1.9158495 1.9373103 1.9550000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.82000 5669 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847335 -3.3834230 -3.3816273 -3.3803281 -3.3763205 -3.3760398 -2.0033812 -2.0033186 -2.0032147 -2.0031733 -2.0030408 -2.0030021 -2.0023238 -2.0022851 -2.0021929 -2.0021052 -1.4550459 -0.4227812 -0.3761249 -0.3693414 -0.2333223 -0.1983445 0.2281548 0.2360985 0.3198189 0.3256987 0.3412627 0.3454540 0.3989119 0.4147451 0.4386738 0.4564865 0.4678871 0.4734654 0.5450480 0.5792275 0.6106820 0.6331449 0.7377985 0.8518555 0.9060173 0.9309967 0.9532244 1.0061295 1.0544223 1.0762236 1.1062162 1.1396622 1.1601875 1.1855870 1.1932080 1.2097033 1.2263590 1.2628493 1.2749567 1.3009093 1.3127982 1.4022186 1.4706469 1.5091562 1.5379333 1.5760376 1.6174960 1.6894175 1.7309899 1.7908463 1.8113757 1.8869556 1.9030960 1.9182785 1.9379512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.62000 0.82000 5670 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849401 -3.3834432 -3.3816082 -3.3801254 -3.3763399 -3.3760197 -2.0033645 -2.0033172 -2.0032093 -2.0031770 -2.0030478 -2.0029764 -2.0023221 -2.0022989 -2.0021986 -2.0020966 -1.4549734 -0.4189540 -0.3768005 -0.3734076 -0.2331847 -0.1977908 0.2328353 0.2360382 0.3173243 0.3230638 0.3417142 0.3461261 0.3963168 0.4143890 0.4369035 0.4583864 0.4708642 0.4753660 0.5427541 0.5684419 0.6027240 0.6307446 0.7463738 0.8520738 0.9157547 0.9419637 0.9556496 1.0053946 1.0595633 1.0788878 1.1045442 1.1372292 1.1597633 1.1822700 1.1935748 1.2064313 1.2225910 1.2690544 1.2777282 1.2967605 1.3052639 1.3989843 1.4727068 1.5154106 1.5490356 1.5772976 1.6309663 1.6853284 1.7442556 1.7909583 1.8294404 1.8677619 1.8804732 1.9138489 1.9322602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.64000 0.82000 5671 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851097 -3.3834599 -3.3815925 -3.3799594 -3.3763557 -3.3760027 -2.0033510 -2.0033029 -2.0032014 -2.0031692 -2.0030519 -2.0029809 -2.0023218 -2.0023114 -2.0021856 -2.0020899 -1.4549150 -0.4148382 -0.3779432 -0.3771617 -0.2330111 -0.1974418 0.2326633 0.2416568 0.3133481 0.3217203 0.3408680 0.3475539 0.3942118 0.4143306 0.4350774 0.4600894 0.4728939 0.4771740 0.5422724 0.5593864 0.5939335 0.6287110 0.7562819 0.8492327 0.9239252 0.9510177 0.9647632 1.0067403 1.0566461 1.0818313 1.1023892 1.1376285 1.1523748 1.1788607 1.1926046 1.2042886 1.2228964 1.2740632 1.2829951 1.2891071 1.3057530 1.3858826 1.4731455 1.5268659 1.5578489 1.5887878 1.6447798 1.6832130 1.7513830 1.7884130 1.8365421 1.8422014 1.8712274 1.9122940 1.9325889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.66000 0.82000 5672 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852393 -3.3834726 -3.3815807 -3.3798328 -3.3763684 -3.3759906 -2.0033536 -2.0033094 -2.0031969 -2.0031767 -2.0030547 -2.0029675 -2.0023214 -2.0023106 -2.0021853 -2.0020894 -1.4548710 -0.4105985 -0.3821307 -0.3778288 -0.2328457 -0.1972359 0.2319811 0.2480152 0.3086406 0.3212863 0.3396300 0.3489488 0.3926102 0.4145332 0.4332812 0.4614885 0.4740659 0.4787686 0.5431683 0.5527736 0.5851721 0.6271013 0.7667244 0.8430991 0.9329509 0.9573348 0.9756450 1.0126091 1.0455814 1.0859313 1.1014146 1.1330765 1.1456699 1.1758410 1.1922156 1.2006140 1.2272157 1.2737768 1.2870858 1.2910857 1.3072266 1.3702828 1.4682665 1.5444252 1.5613209 1.6064963 1.6528039 1.6893913 1.7533335 1.7844292 1.8168692 1.8216989 1.8817127 1.9133865 1.9353770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.82000 5673 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853263 -3.3834814 -3.3815720 -3.3797475 -3.3763764 -3.3759820 -2.0033528 -2.0032991 -2.0031939 -2.0031722 -2.0030511 -2.0029616 -2.0023340 -2.0022985 -2.0021817 -2.0020878 -1.4548416 -0.4065656 -0.3862262 -0.3781904 -0.2327198 -0.1971249 0.2315287 0.2534893 0.3043009 0.3212489 0.3385055 0.3499833 0.3915344 0.4148757 0.4317592 0.4624837 0.4746404 0.4800029 0.5432206 0.5505843 0.5773623 0.6259812 0.7764873 0.8354810 0.9407501 0.9653617 0.9821980 1.0150290 1.0416923 1.0872064 1.1012412 1.1150477 1.1523796 1.1727075 1.1889527 1.2002274 1.2317838 1.2701609 1.2889843 1.3000408 1.3094544 1.3558863 1.4626412 1.5587150 1.5645985 1.6231098 1.6549479 1.7024858 1.7506442 1.7816457 1.7966750 1.8037033 1.8897919 1.9166988 1.9387305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.82000 5674 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853705 -3.3834857 -3.3815677 -3.3797049 -3.3763805 -3.3759775 -2.0033572 -2.0032976 -2.0031874 -2.0031769 -2.0030660 -2.0029494 -2.0023529 -2.0022976 -2.0021935 -2.0020812 -1.4548268 -0.4036309 -0.3891934 -0.3783748 -0.2326526 -0.1970773 0.2313115 0.2568149 0.3015563 0.3213138 0.3378372 0.3505263 0.3909920 0.4151465 0.4308542 0.4630028 0.4748526 0.4806865 0.5418453 0.5521978 0.5720555 0.6254053 0.7831556 0.8296406 0.9445431 0.9744871 0.9872829 1.0027645 1.0574022 1.0773421 1.1001968 1.1058986 1.1582564 1.1705547 1.1846251 1.2010921 1.2343491 1.2674610 1.2905291 1.3072421 1.3106742 1.3459640 1.4591452 1.5621115 1.5711636 1.6319705 1.6585915 1.7107620 1.7478450 1.7820272 1.7847483 1.7901537 1.8928414 1.9201710 1.9385150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 649.332 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.40000 0.84000 5675 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833308 -3.3832452 -3.3817844 -3.3816998 -3.3763492 -3.3760171 -2.0033199 -2.0032925 -2.0032002 -2.0031622 -2.0030873 -2.0030323 -2.0022986 -2.0022714 -2.0021611 -2.0021071 -1.4563527 -0.4311739 -0.3768827 -0.3512586 -0.2303998 -0.2151723 0.2223806 0.2713809 0.3095200 0.3194851 0.3320346 0.3460503 0.4030581 0.4410588 0.4468492 0.4504910 0.4583829 0.4646403 0.5569772 0.6299948 0.6499978 0.6598953 0.7531499 0.8330631 0.9065959 0.9096156 0.9497099 0.9768700 0.9959957 1.0585399 1.0666464 1.0899927 1.1161567 1.1378625 1.1761256 1.2115435 1.2186272 1.2730584 1.2930460 1.2966099 1.3080561 1.3895637 1.4690023 1.4976105 1.5547164 1.6295225 1.6408914 1.6947830 1.7332739 1.7929146 1.8167069 1.8393796 1.9135636 1.9497986 1.9940197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1066.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.42000 0.84000 5676 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833272 -3.3829459 -3.3820854 -3.3817050 -3.3763162 -3.3760492 -2.0033218 -2.0032968 -2.0032036 -2.0031649 -2.0030737 -2.0030303 -2.0022988 -2.0022740 -2.0021622 -2.0021066 -1.4561670 -0.4329896 -0.3757897 -0.3512700 -0.2277717 -0.2161500 0.2189263 0.2676452 0.3140372 0.3212353 0.3333254 0.3441662 0.4072097 0.4381183 0.4445723 0.4476472 0.4568274 0.4640489 0.5587518 0.6298068 0.6510439 0.6579027 0.7470815 0.8298964 0.8996210 0.9135129 0.9457001 0.9815522 1.0013243 1.0641382 1.0663532 1.0952404 1.1173869 1.1508895 1.1830558 1.2040999 1.2205118 1.2717651 1.2940734 1.2991005 1.3075357 1.4021375 1.4590142 1.4961836 1.5728258 1.6190085 1.6364003 1.6939669 1.7205668 1.7625211 1.8291855 1.8311332 1.9185559 1.9507829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.44000 0.84000 5677 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833600 -3.3826040 -3.3824294 -3.3816752 -3.3762826 -3.3760823 -2.0033237 -2.0033187 -2.0032038 -2.0031617 -2.0030721 -2.0030307 -2.0022965 -2.0022821 -2.0021840 -2.0021106 -1.4559804 -0.4341676 -0.3748782 -0.3518280 -0.2271943 -0.2149566 0.2158811 0.2632882 0.3183414 0.3236847 0.3333266 0.3436541 0.4109068 0.4327177 0.4450626 0.4456192 0.4547814 0.4638042 0.5608487 0.6275786 0.6502362 0.6559401 0.7414248 0.8290224 0.8938551 0.9095897 0.9488169 0.9849017 1.0068315 1.0664567 1.0734171 1.0986868 1.1185864 1.1662737 1.1876780 1.2021607 1.2217013 1.2700704 1.2945380 1.3016138 1.3091026 1.4053150 1.4474100 1.5036400 1.5833647 1.6092523 1.6395450 1.6863765 1.7110395 1.7339989 1.8200534 1.8411962 1.9229097 1.9586598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.84000 5678 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833946 -3.3827774 -3.3822586 -3.3816434 -3.3762482 -3.3761157 -2.0033256 -2.0033170 -2.0032029 -2.0031731 -2.0030606 -2.0030384 -2.0022990 -2.0022841 -2.0021857 -2.0021067 -1.4557961 -0.4346942 -0.3741872 -0.3529061 -0.2280327 -0.2122831 0.2135587 0.2586255 0.3219346 0.3267756 0.3321728 0.3442534 0.4137305 0.4271427 0.4447463 0.4461972 0.4524680 0.4639234 0.5624272 0.6249344 0.6480368 0.6519104 0.7366483 0.8310829 0.8869751 0.9036311 0.9583859 0.9853232 1.0125590 1.0710201 1.0851799 1.0936817 1.1240869 1.1770917 1.1908333 1.2080591 1.2222595 1.2679993 1.2950303 1.3038150 1.3128503 1.4016249 1.4344613 1.5209661 1.5843164 1.6009220 1.6487337 1.6672588 1.7059959 1.7153751 1.8108500 1.8497254 1.9260464 1.9701842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.84000 5679 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834290 -3.3831235 -3.3819151 -3.3816108 -3.3762143 -3.3761486 -2.0033290 -2.0033127 -2.0031986 -2.0031656 -2.0030332 -2.0030266 -2.0022919 -2.0022839 -2.0021847 -2.0021002 -1.4556171 -0.4345670 -0.3737397 -0.3544784 -0.2292042 -0.2092716 0.2122040 0.2539255 0.3248963 0.3295180 0.3309220 0.3452523 0.4153036 0.4218316 0.4453076 0.4474938 0.4502923 0.4643985 0.5625901 0.6228743 0.6438319 0.6461463 0.7329678 0.8363731 0.8766813 0.9032944 0.9704123 0.9820259 1.0201408 1.0789321 1.0856429 1.0989313 1.1252986 1.1879625 1.1935666 1.2165050 1.2226401 1.2653876 1.2955024 1.3040843 1.3187840 1.4000901 1.4195668 1.5431071 1.5809303 1.5956491 1.6351245 1.6588170 1.7005612 1.7140723 1.8034557 1.8569652 1.9287693 1.9800383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.84000 5680 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834633 -3.3834615 -3.3815806 -3.3815800 -3.3761813 -3.3761807 -2.0033316 -2.0033182 -2.0032066 -2.0031730 -2.0030318 -2.0030188 -2.0022943 -2.0022860 -2.0021821 -2.0020981 -1.4554459 -0.4337939 -0.3735403 -0.3565221 -0.2302394 -0.2064513 0.2119902 0.2494027 0.3272684 0.3286084 0.3328198 0.3461950 0.4155452 0.4169782 0.4456387 0.4489208 0.4499920 0.4652154 0.5607919 0.6214649 0.6343432 0.6428027 0.7304835 0.8446328 0.8664971 0.9072237 0.9764733 0.9832053 1.0288157 1.0776226 1.0891041 1.1099402 1.1251182 1.1938522 1.2007818 1.2214704 1.2227711 1.2625150 1.2941486 1.3010416 1.3277786 1.3999745 1.4103195 1.5586441 1.5782528 1.5981143 1.6104661 1.6457823 1.7103684 1.7164140 1.7981265 1.8638214 1.9303679 1.9856505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1127.786 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.52000 0.84000 5681 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837872 -3.3834959 -3.3815502 -3.3812594 -3.3762120 -3.3761494 -2.0033538 -2.0033163 -2.0032089 -2.0031738 -2.0030327 -2.0030249 -2.0022913 -2.0022828 -2.0021858 -2.0020990 -1.4552849 -0.4323934 -0.3735746 -0.3590125 -0.2309960 -0.2040199 0.2130207 0.2452159 0.3263213 0.3299805 0.3345348 0.3469215 0.4122862 0.4152152 0.4439259 0.4503424 0.4531336 0.4663471 0.5571810 0.6178028 0.6252347 0.6395675 0.7294515 0.8537426 0.8606831 0.9133397 0.9701696 0.9957234 1.0369451 1.0710056 1.0998727 1.1106833 1.1344728 1.1928145 1.2106160 1.2204149 1.2244778 1.2601167 1.2882422 1.2998493 1.3396283 1.3839036 1.4257544 1.5555342 1.5698848 1.5959360 1.6187059 1.6286890 1.7115561 1.7318832 1.7953060 1.8709283 1.9295776 1.9858504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.54000 0.84000 5682 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840948 -3.3835262 -3.3815220 -3.3809564 -3.3762410 -3.3761194 -2.0033474 -2.0033151 -2.0032044 -2.0031748 -2.0030205 -2.0030127 -2.0023039 -2.0022825 -2.0021833 -2.0020990 -1.4551363 -0.4303941 -0.3738107 -0.3619244 -0.2314552 -0.2020412 0.2153239 0.2414780 0.3246267 0.3311024 0.3359376 0.3473631 0.4082514 0.4143075 0.4418149 0.4519032 0.4573906 0.4677530 0.5524563 0.6067413 0.6217496 0.6362177 0.7303613 0.8529471 0.8703244 0.9203287 0.9641318 1.0064446 1.0426495 1.0683335 1.1037216 1.1151938 1.1478630 1.1892218 1.2110001 1.2185736 1.2266354 1.2597997 1.2814989 1.3004809 1.3467033 1.3745490 1.4477789 1.5391320 1.5592480 1.5938226 1.6135408 1.6471599 1.7090879 1.7492971 1.7949209 1.8783812 1.9256113 1.9751493 1.9880239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.56000 0.84000 5683 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843788 -3.3835546 -3.3814959 -3.3806779 -3.3762679 -3.3760913 -2.0033496 -2.0033156 -2.0032017 -2.0031755 -2.0030197 -2.0030071 -2.0023191 -2.0022906 -2.0021847 -2.0020960 -1.4550017 -0.4278365 -0.3742040 -0.3652283 -0.2316525 -0.2005123 0.2188507 0.2382604 0.3230430 0.3303891 0.3377878 0.3474675 0.4046632 0.4133693 0.4397592 0.4535495 0.4618151 0.4693750 0.5474818 0.5938040 0.6181064 0.6328954 0.7337137 0.8521815 0.8846504 0.9271492 0.9593459 1.0125520 1.0469115 1.0706571 1.1014599 1.1263319 1.1592021 1.1832361 1.2044324 1.2161994 1.2278518 1.2617666 1.2773627 1.3014368 1.3351251 1.3859491 1.4702971 1.5202338 1.5527235 1.5911034 1.6068064 1.6749211 1.7065192 1.7644098 1.7972984 1.8851547 1.9183119 1.9540056 1.9653244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.58000 0.84000 5684 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846350 -3.3835801 -3.3814725 -3.3804272 -3.3762926 -3.3760660 -2.0033647 -2.0033148 -2.0031987 -2.0031708 -2.0030225 -2.0030012 -2.0023201 -2.0022876 -2.0021880 -2.0020951 -1.4548825 -0.4247728 -0.3747015 -0.3688856 -0.2316477 -0.1993904 0.2234618 0.2356091 0.3215481 0.3281835 0.3398340 0.3472878 0.4015405 0.4125641 0.4377903 0.4552508 0.4659047 0.4711461 0.5430609 0.5811653 0.6123875 0.6297968 0.7396464 0.8535582 0.8994028 0.9333310 0.9570116 1.0127077 1.0535691 1.0746624 1.1004395 1.1350836 1.1617447 1.1822129 1.1980855 1.2125102 1.2255155 1.2657098 1.2763997 1.3024903 1.3189392 1.4012159 1.4825385 1.5139421 1.5493826 1.5846614 1.6112308 1.6894752 1.7137340 1.7754560 1.8038307 1.8876617 1.9081306 1.9298496 1.9441586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.84000 5685 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3836019 -3.3814521 -3.3802067 -3.3763133 -3.3760449 -2.0033607 -2.0033076 -2.0031968 -2.0031670 -2.0030218 -2.0029580 -2.0022981 -2.0022875 -2.0021834 -2.0020828 -1.4547800 -0.4212696 -0.3752558 -0.3728372 -0.2315093 -0.1986104 0.2288371 0.2336243 0.3198416 0.3253280 0.3414969 0.3470893 0.3988828 0.4119871 0.4358672 0.4569555 0.4693202 0.4729885 0.5398614 0.5695186 0.6048583 0.6270140 0.7478214 0.8554086 0.9123088 0.9404517 0.9577747 1.0103287 1.0609307 1.0778120 1.1001223 1.1365497 1.1603809 1.1854042 1.1947252 1.2082533 1.2210554 1.2714265 1.2784479 1.3014107 1.3073769 1.4074187 1.4827924 1.5203692 1.5551096 1.5817167 1.6207330 1.6872004 1.7323504 1.7811182 1.8163774 1.8788995 1.8924830 1.9106296 1.9344956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 673.865 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.62000 0.84000 5686 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850474 -3.3836214 -3.3814349 -3.3800237 -3.3763313 -3.3760264 -2.0033567 -2.0033135 -2.0032027 -2.0031702 -2.0030427 -2.0029723 -2.0023233 -2.0023172 -2.0021936 -2.0020954 -1.4546951 -0.4174140 -0.3771184 -0.3757096 -0.2313042 -0.1980986 0.2313926 0.2355429 0.3171023 0.3230413 0.3421533 0.3473993 0.3966883 0.4116705 0.4339545 0.4585688 0.4718735 0.4747845 0.5382839 0.5593469 0.5963243 0.6245889 0.7575890 0.8554627 0.9219578 0.9506377 0.9612045 1.0090417 1.0631960 1.0806066 1.0983429 1.1349848 1.1577588 1.1832380 1.1943077 1.2050733 1.2188015 1.2771774 1.2824384 1.2921322 1.3073927 1.4003182 1.4837685 1.5274268 1.5654048 1.5874714 1.6329239 1.6829413 1.7464561 1.7822902 1.8316790 1.8573752 1.8729243 1.9042320 1.9330005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.64000 0.84000 5687 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851977 -3.3836362 -3.3814207 -3.3798768 -3.3763458 -3.3760115 -2.0033556 -2.0033068 -2.0031964 -2.0031748 -2.0030440 -2.0029590 -2.0023231 -2.0023079 -2.0021807 -2.0020885 -1.4546284 -0.4133286 -0.3814222 -0.3762112 -0.2310880 -0.1977831 0.2304086 0.2415758 0.3130939 0.3219532 0.3417480 0.3483375 0.3949697 0.4116161 0.4320990 0.4600111 0.4735647 0.4764153 0.5382905 0.5511706 0.5876594 0.6225959 0.7681743 0.8522649 0.9305468 0.9595172 0.9685046 1.0113124 1.0561739 1.0838339 1.0973970 1.1356889 1.1482115 1.1821874 1.1931827 1.2019080 1.2223793 1.2778877 1.2878117 1.2897018 1.3102913 1.3864613 1.4803802 1.5414817 1.5692666 1.6029455 1.6452008 1.6828487 1.7540115 1.7809594 1.8298780 1.8343595 1.8701763 1.9042101 1.9337140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 935.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.66000 0.84000 5688 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853065 -3.3836472 -3.3814110 -3.3797715 -3.3763563 -3.3760015 -2.0033669 -2.0033095 -2.0032002 -2.0031793 -2.0030457 -2.0029544 -2.0023402 -2.0023059 -2.0021806 -2.0020860 -1.4545805 -0.4092267 -0.3856892 -0.3765810 -0.2309044 -0.1976031 0.2296538 0.2472224 0.3088444 0.3215492 0.3409398 0.3493475 0.3937308 0.4117589 0.4304407 0.4611476 0.4745264 0.4777713 0.5387689 0.5460898 0.5797331 0.6211043 0.7785621 0.8463850 0.9387384 0.9661067 0.9768886 1.0161412 1.0463111 1.0861874 1.0966473 1.1253616 1.1485568 1.1798823 1.1908169 1.2004639 1.2275418 1.2729860 1.2894675 1.2983851 1.3138837 1.3715531 1.4741548 1.5575796 1.5708622 1.6179216 1.6529603 1.6916699 1.7559534 1.7791992 1.8066368 1.8169334 1.8818752 1.9082894 1.9353623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.84000 5689 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853724 -3.3836537 -3.3814044 -3.3797069 -3.3763620 -3.3759946 -2.0033565 -2.0033028 -2.0031859 -2.0031774 -2.0030423 -2.0029483 -2.0023534 -2.0022982 -2.0021797 -2.0020805 -1.4545516 -0.4056169 -0.3893950 -0.3768140 -0.2307830 -0.1975132 0.2292178 0.2513856 0.3055183 0.3214351 0.3402649 0.3500547 0.3929859 0.4119644 0.4292511 0.4618820 0.4749873 0.4787126 0.5375843 0.5456240 0.5736841 0.6201841 0.7870461 0.8401791 0.9440922 0.9742260 0.9830560 1.0111414 1.0508009 1.0858024 1.0894624 1.1159443 1.1545048 1.1778904 1.1864147 1.2017046 1.2319138 1.2688139 1.2914083 1.3065477 1.3174483 1.3592342 1.4689417 1.5685899 1.5729243 1.6266408 1.6590525 1.7049389 1.7533163 1.7803505 1.7886653 1.7999197 1.8902746 1.9129608 1.9375087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.70000 0.84000 5690 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836559 -3.3814024 -3.3796848 -3.3763639 -3.3759924 -2.0033519 -2.0033026 -2.0031856 -2.0031766 -2.0030563 -2.0029455 -2.0023551 -2.0022878 -2.0021906 -2.0020796 -1.4545419 -0.4039265 -0.3911169 -0.3768937 -0.2307407 -0.1974863 0.2290764 0.2529563 0.3042289 0.3214187 0.3400078 0.3503042 0.3927394 0.4120599 0.4288104 0.4621356 0.4751187 0.4790538 0.5366822 0.5463497 0.5712618 0.6198722 0.7905969 0.8373021 0.9457225 0.9780440 0.9895917 1.0017026 1.0644414 1.0725631 1.0887766 1.1141463 1.1575893 1.1769581 1.1840517 1.2024907 1.2334386 1.2672817 1.2920709 1.3102628 1.3188447 1.3539523 1.4669539 1.5706843 1.5755806 1.6287042 1.6628531 1.7113722 1.7509287 1.7816767 1.7843058 1.7898028 1.8931096 1.9147494 1.9380484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.38000 0.86000 5691 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834761 -3.3833942 -3.3816331 -3.3815526 -3.3763816 -3.3759861 -2.0033175 -2.0032898 -2.0031960 -2.0031642 -2.0030938 -2.0030278 -2.0022964 -2.0022618 -2.0021585 -2.0021079 -1.4565523 -0.4288631 -0.3780879 -0.3515511 -0.2340076 -0.2133301 0.2259723 0.2757669 0.3042859 0.3180739 0.3302114 0.3485717 0.3988696 0.4420573 0.4513263 0.4536841 0.4596454 0.4654492 0.5551891 0.6280678 0.6486682 0.6633765 0.7589629 0.8378678 0.9024960 0.9158140 0.9537070 0.9722634 0.9958818 1.0498005 1.0655780 1.0913091 1.1046745 1.1293350 1.1672266 1.2164625 1.2206992 1.2749173 1.2920058 1.2941556 1.3092899 1.3721613 1.4757923 1.5079187 1.5384692 1.6443647 1.6482553 1.6943462 1.7414830 1.7993286 1.8209648 1.8444295 1.9142145 1.9485384 1.9867098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.40000 0.86000 5692 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834738 -3.3830993 -3.3819303 -3.3815572 -3.3763492 -3.3760174 -2.0033225 -2.0032958 -2.0032032 -2.0031661 -2.0030799 -2.0030289 -2.0022994 -2.0022713 -2.0021607 -2.0021086 -1.4563350 -0.4310958 -0.3767774 -0.3515209 -0.2298259 -0.2156956 0.2221363 0.2720610 0.3086728 0.3196782 0.3317870 0.3465911 0.4029698 0.4398129 0.4481628 0.4505872 0.4581413 0.4644879 0.5561688 0.6303428 0.6473153 0.6610959 0.7535932 0.8345713 0.9073847 0.9103330 0.9483865 0.9777260 0.9999847 1.0559914 1.0621550 1.0940229 1.1086163 1.1422356 1.1761189 1.2114661 1.2186055 1.2741821 1.2931979 1.2966219 1.3083876 1.3898722 1.4693987 1.4999428 1.5527630 1.6347103 1.6415572 1.6945354 1.7350974 1.7921590 1.8128235 1.8359068 1.9169222 1.9494952 1.9911129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1020.378 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.42000 0.86000 5693 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835063 -3.3827610 -3.3822711 -3.3815278 -3.3763152 -3.3760501 -2.0033217 -2.0033047 -2.0032032 -2.0031633 -2.0030787 -2.0030291 -2.0022984 -2.0022796 -2.0021677 -2.0021106 -1.4561140 -0.4327095 -0.3756089 -0.3520386 -0.2268585 -0.2167029 0.2184767 0.2674171 0.3134108 0.3219228 0.3324834 0.3456750 0.4067687 0.4352316 0.4475645 0.4481032 0.4560881 0.4637982 0.5577921 0.6293182 0.6459214 0.6587063 0.7481332 0.8328799 0.9014358 0.9107264 0.9482067 0.9812909 1.0060111 1.0579215 1.0666564 1.0930336 1.1147228 1.1606836 1.1833651 1.2044084 1.2201794 1.2731116 1.2939123 1.2994540 1.3092669 1.4028546 1.4569394 1.4964073 1.5676243 1.6255362 1.6379330 1.6928794 1.7277736 1.7614286 1.8230993 1.8269715 1.9216400 1.9551586 1.9997721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.44000 0.86000 5694 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835412 -3.3826190 -3.3824161 -3.3814961 -3.3762808 -3.3760832 -2.0033247 -2.0033051 -2.0032018 -2.0031723 -2.0030621 -2.0030356 -2.0022977 -2.0022809 -2.0021689 -2.0021070 -1.4558932 -0.4336845 -0.3746302 -0.3530721 -0.2261444 -0.2153680 0.2153571 0.2622964 0.3177825 0.3248116 0.3321986 0.3457771 0.4099397 0.4299000 0.4464948 0.4481081 0.4536306 0.4634655 0.5593196 0.6268115 0.6435816 0.6551250 0.7431785 0.8333108 0.8936949 0.9074808 0.9566476 0.9822155 1.0121201 1.0606494 1.0774454 1.0872327 1.1238234 1.1758240 1.1883550 1.2037944 1.2212301 1.2717082 1.2945986 1.3024502 1.3124408 1.4068722 1.4425973 1.5032079 1.5765526 1.6168524 1.6418482 1.6837302 1.7210333 1.7338520 1.8165336 1.8336137 1.9258316 1.9647859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.46000 0.86000 5695 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835761 -3.3829669 -3.3820705 -3.3814642 -3.3762472 -3.3761161 -2.0033230 -2.0033210 -2.0031969 -2.0031724 -2.0030447 -2.0030288 -2.0022929 -2.0022812 -2.0021838 -2.0021043 -1.4556761 -0.4340121 -0.3738760 -0.3545913 -0.2269309 -0.2125038 0.2130686 0.2570443 0.3214468 0.3280123 0.3313004 0.3465067 0.4121099 0.4246139 0.4461663 0.4489241 0.4510896 0.4635182 0.5598829 0.6243212 0.6397708 0.6497644 0.7390947 0.8363905 0.8825680 0.9081141 0.9689421 0.9799771 1.0194861 1.0676857 1.0792507 1.0912487 1.1276536 1.1865454 1.1920143 1.2106910 1.2220613 1.2698002 1.2952388 1.3041047 1.3179761 1.4054550 1.4270053 1.5208480 1.5783271 1.6091721 1.6504435 1.6670976 1.7044990 1.7244798 1.8084256 1.8423976 1.9291516 1.9743873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.86000 5696 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836112 -3.3833105 -3.3817315 -3.3814328 -3.3762137 -3.3761493 -2.0033332 -2.0033231 -2.0032070 -2.0031821 -2.0030397 -2.0030252 -2.0022952 -2.0022835 -2.0021869 -2.0021002 -1.4554660 -0.4336943 -0.3733650 -0.3565692 -0.2279926 -0.2093983 0.2118304 0.2519143 0.3244959 0.3293237 0.3317836 0.3474184 0.4130682 0.4196344 0.4462193 0.4496245 0.4499206 0.4639676 0.5587845 0.6223145 0.6336292 0.6437880 0.7360758 0.8423290 0.8714487 0.9123689 0.9743861 0.9835754 1.0282062 1.0724743 1.0776787 1.1042461 1.1250258 1.1940197 1.1975965 1.2182727 1.2219741 1.2675563 1.2950829 1.3028233 1.3262421 1.4052713 1.4124087 1.5437452 1.5763729 1.6039185 1.6374448 1.6595112 1.6962938 1.7220157 1.8023613 1.8510270 1.9309596 1.9811414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.86000 5697 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836447 -3.3836426 -3.3814025 -3.3814020 -3.3761807 -3.3761804 -2.0033305 -2.0033203 -2.0032021 -2.0031728 -2.0030198 -2.0030106 -2.0022874 -2.0022780 -2.0021797 -2.0020950 -1.4552660 -0.4327433 -0.3730968 -0.3589785 -0.2288796 -0.2065616 0.2117916 0.2470916 0.3266451 0.3285529 0.3340024 0.3482568 0.4129116 0.4151540 0.4443164 0.4508600 0.4517193 0.4648013 0.5558694 0.6187462 0.6262230 0.6387500 0.7343727 0.8506383 0.8631700 0.9185734 0.9692229 0.9971543 1.0369766 1.0667466 1.0892389 1.1119996 1.1250082 1.1945360 1.2077447 1.2211339 1.2236453 1.2656383 1.2918491 1.3007596 1.3375880 1.3900835 1.4211009 1.5612415 1.5762065 1.6046732 1.6135577 1.6468192 1.7076381 1.7190189 1.7989369 1.8598139 1.9306684 1.9846782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.86000 5698 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839602 -3.3836770 -3.3813735 -3.3810904 -3.3762109 -3.3761497 -2.0033574 -2.0033254 -2.0032068 -2.0031747 -2.0030225 -2.0030184 -2.0022908 -2.0022842 -2.0021815 -2.0020971 -1.4550789 -0.4311823 -0.3730539 -0.3617936 -0.2294786 -0.2041611 0.2130268 0.2427042 0.3259816 0.3298542 0.3355736 0.3488857 0.4106472 0.4125994 0.4418340 0.4519285 0.4554055 0.4659601 0.5515688 0.6087875 0.6226022 0.6344389 0.7344586 0.8549676 0.8647416 0.9253170 0.9641931 1.0100170 1.0433214 1.0638178 1.1000621 1.1094457 1.1366617 1.1925334 1.2122008 1.2193181 1.2259099 1.2647326 1.2852063 1.3008870 1.3487265 1.3750552 1.4401274 1.5580623 1.5757601 1.5977360 1.6212987 1.6309528 1.7144373 1.7248294 1.7977969 1.8686593 1.9266960 1.9824123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.86000 5699 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842570 -3.3837061 -3.3813466 -3.3807996 -3.3762385 -3.3761207 -2.0033508 -2.0033193 -2.0032019 -2.0031761 -2.0030164 -2.0030080 -2.0023126 -2.0022925 -2.0021825 -2.0021033 -1.4549072 -0.4290441 -0.3732019 -0.3649861 -0.2297891 -0.2022390 0.2155356 0.2388372 0.3245754 0.3307564 0.3368750 0.3492318 0.4070998 0.4115648 0.4394272 0.4530973 0.4596217 0.4673845 0.5466346 0.5961317 0.6193000 0.6304915 0.7369231 0.8539196 0.8771791 0.9312494 0.9605912 1.0195489 1.0462870 1.0657355 1.1008132 1.1172556 1.1494446 1.1879454 1.2088145 1.2172119 1.2272259 1.2657493 1.2800414 1.3020649 1.3422341 1.3805157 1.4630755 1.5436598 1.5675234 1.5946327 1.6173131 1.6488903 1.7092882 1.7414914 1.7988294 1.8769927 1.9195022 1.9685404 1.9790009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.56000 0.86000 5700 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845280 -3.3837332 -3.3813220 -3.3805345 -3.3762640 -3.3760936 -2.0033579 -2.0033131 -2.0031946 -2.0031744 -2.0030156 -2.0030046 -2.0023188 -2.0022899 -2.0021807 -2.0020903 -1.4547527 -0.4263736 -0.3734961 -0.3685222 -0.2298573 -0.2007769 0.2192340 0.2355412 0.3231780 0.3299281 0.3385480 0.3492709 0.4039488 0.4106358 0.4371668 0.4543817 0.4637959 0.4690076 0.5418400 0.5832424 0.6141205 0.6268906 0.7420776 0.8550031 0.8916017 0.9353667 0.9594665 1.0217081 1.0517818 1.0692767 1.1002252 1.1281808 1.1587377 1.1820451 1.2029441 1.2146668 1.2252557 1.2689313 1.2780699 1.3034985 1.3256996 1.3972275 1.4841388 1.5287314 1.5625327 1.5921836 1.6110863 1.6760706 1.7051867 1.7559581 1.8023718 1.8829678 1.9098206 1.9451160 1.9572506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.58000 0.86000 5701 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847689 -3.3837570 -3.3813001 -3.3802985 -3.3762869 -3.3760703 -2.0033787 -2.0033115 -2.0031898 -2.0031679 -2.0030141 -2.0029655 -2.0023134 -2.0022817 -2.0021813 -2.0020826 -1.4546175 -0.4232279 -0.3738936 -0.3723505 -0.2297487 -0.1997216 0.2239425 0.2328379 0.3217704 0.3276881 0.3403936 0.3490833 0.4012601 0.4098753 0.4350323 0.4557711 0.4675025 0.4707639 0.5378757 0.5709831 0.6070639 0.6236615 0.7497213 0.8575220 0.9060855 0.9386502 0.9607843 1.0185026 1.0604447 1.0717327 1.1018087 1.1341900 1.1604332 1.1829915 1.1979930 1.2108342 1.2202926 1.2737622 1.2792913 1.3047286 1.3109277 1.4099898 1.4933868 1.5261381 1.5630336 1.5883519 1.6138584 1.6876782 1.7144593 1.7667726 1.8093768 1.8825888 1.8985937 1.9186422 1.9423657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.86000 5702 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849757 -3.3837779 -3.3812812 -3.3800968 -3.3763062 -3.3760501 -2.0033669 -2.0033105 -2.0031884 -2.0031686 -2.0030255 -2.0029636 -2.0023266 -2.0023151 -2.0021875 -2.0020864 -1.4545027 -0.4196797 -0.3764767 -0.3742806 -0.2295349 -0.1990012 0.2291532 0.2309505 0.3199794 0.3249636 0.3419205 0.3488816 0.3990233 0.4093431 0.4329876 0.4572061 0.4704368 0.4725866 0.5352626 0.5598971 0.5988332 0.6208200 0.7592446 0.8595941 0.9184031 0.9447135 0.9632429 1.0148641 1.0668782 1.0736236 1.1024452 1.1335007 1.1600645 1.1851750 1.1958437 1.2064690 1.2161466 1.2798326 1.2824104 1.2961748 1.3092611 1.4112310 1.4942219 1.5313542 1.5715146 1.5889820 1.6219488 1.6841233 1.7342749 1.7731625 1.8207186 1.8706246 1.8829873 1.9002535 1.9365822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.86000 5703 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851452 -3.3837950 -3.3812654 -3.3799307 -3.3763221 -3.3760334 -2.0033482 -2.0033106 -2.0031794 -2.0031663 -2.0030325 -2.0029559 -2.0023258 -2.0023040 -2.0021889 -2.0020864 -1.4544096 -0.4158261 -0.3807304 -0.3746961 -0.2292813 -0.1985380 0.2288953 0.2354213 0.3170315 0.3230048 0.3427342 0.3490017 0.3972436 0.4090565 0.4310353 0.4586015 0.4725718 0.4742798 0.5342009 0.5504650 0.5902854 0.6184312 0.7698589 0.8592780 0.9276935 0.9549653 0.9663655 1.0135413 1.0652909 1.0759590 1.1016610 1.1338962 1.1541553 1.1855869 1.1950633 1.2035596 1.2171095 1.2820200 1.2887981 1.2892341 1.3130641 1.4016591 1.4923985 1.5408270 1.5765538 1.6002839 1.6342255 1.6806462 1.7490105 1.7757629 1.8314052 1.8491174 1.8676836 1.8956602 1.9357519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1356.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.64000 0.86000 5704 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852752 -3.3838084 -3.3812538 -3.3798046 -3.3763349 -3.3760210 -2.0033592 -2.0033074 -2.0031978 -2.0031698 -2.0030341 -2.0029518 -2.0023245 -2.0023029 -2.0021757 -2.0020837 -1.4543391 -0.4118153 -0.3850300 -0.3750455 -0.2290436 -0.1982601 0.2277652 0.2410366 0.3131803 0.3220716 0.3427815 0.3495238 0.3959055 0.4089868 0.4292621 0.4598317 0.4740540 0.4756173 0.5342761 0.5433459 0.5822651 0.6165580 0.7806349 0.8559210 0.9355965 0.9648601 0.9716134 1.0154870 1.0557746 1.0783276 1.1010715 1.1322175 1.1479540 1.1856805 1.1926975 1.2013269 1.2222189 1.2759974 1.2899212 1.2976314 1.3182419 1.3876712 1.4864318 1.5552964 1.5779327 1.6127621 1.6482101 1.6829317 1.7568149 1.7763081 1.8188611 1.8306711 1.8710854 1.8986765 1.9354292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 882.293 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.28000 0.66000 0.86000 5705 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853625 -3.3838171 -3.3812457 -3.3797196 -3.3763431 -3.3760124 -2.0033619 -2.0033072 -2.0031928 -2.0031758 -2.0030335 -2.0029506 -2.0023393 -2.0022950 -2.0021773 -2.0020843 -1.4542918 -0.4079456 -0.3890849 -0.3752985 -0.2288627 -0.1981089 0.2270318 0.2456945 0.3096099 0.3216607 0.3424717 0.3501316 0.3950153 0.4090612 0.4278529 0.4607549 0.4749461 0.4765997 0.5337158 0.5400806 0.5757074 0.6152723 0.7902562 0.8507649 0.9415183 0.9728554 0.9785829 1.0160048 1.0498123 1.0803613 1.0942778 1.1256602 1.1515177 1.1842834 1.1885306 1.2021582 1.2276608 1.2703360 1.2919749 1.3062104 1.3237959 1.3740762 1.4798187 1.5687710 1.5788360 1.6198825 1.6583603 1.6950515 1.7590186 1.7779232 1.7966994 1.8128203 1.8838338 1.9051652 1.9359039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.86000 5706 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854068 -3.3838217 -3.3812417 -3.3796763 -3.3763468 -3.3760083 -2.0033494 -2.0033130 -2.0031874 -2.0031771 -2.0030165 -2.0029468 -2.0023529 -2.0022897 -2.0021656 -2.0020786 -1.4542680 -0.4050606 -0.3920599 -0.3754312 -0.2287659 -0.1980437 0.2266751 0.2484098 0.3074283 0.3215041 0.3422159 0.3505075 0.3945690 0.4091501 0.4270570 0.4612505 0.4753356 0.4771649 0.5321570 0.5402265 0.5718159 0.6146179 0.7964717 0.8466013 0.9442572 0.9777057 0.9877228 1.0072785 1.0576690 1.0794853 1.0822085 1.1236569 1.1560330 1.1823750 1.1851925 1.2033591 1.2313167 1.2669619 1.2930315 1.3125261 1.3274304 1.3649242 1.4756491 1.5768588 1.5792621 1.6221601 1.6638795 1.7091115 1.7565089 1.7813692 1.7838578 1.7971967 1.8927353 1.9086728 1.9382067 1.9955602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.36000 0.88000 5707 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836177 -3.3835396 -3.3814856 -3.3814084 -3.3764133 -3.3759556 -2.0033263 -2.0032873 -2.0031930 -2.0031639 -2.0031174 -2.0030362 -2.0022954 -2.0022629 -2.0021625 -2.0021154 -1.4567802 -0.4261589 -0.3794657 -0.3518846 -0.2385327 -0.2107177 0.2297090 0.2797469 0.2997686 0.3168136 0.3282813 0.3510739 0.3947831 0.4432182 0.4557559 0.4570255 0.4608565 0.4664818 0.5545088 0.6236268 0.6502297 0.6668059 0.7635957 0.8425747 0.8941292 0.9250376 0.9576466 0.9674053 0.9977015 1.0402598 1.0679000 1.0927444 1.0928763 1.1221129 1.1565308 1.2134066 1.2300089 1.2761045 1.2908369 1.2918914 1.3110004 1.3536419 1.4714909 1.5185220 1.5372139 1.6561354 1.6564256 1.6942164 1.7432698 1.7840251 1.8377421 1.8530615 1.9176650 1.9470328 1.9829267 1.9998899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 0.88000 5708 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836165 -3.3832505 -3.3817768 -3.3814127 -3.3763815 -3.3759862 -2.0033186 -2.0032925 -2.0031994 -2.0031590 -2.0030943 -2.0030259 -2.0022963 -2.0022643 -2.0021583 -2.0021112 -1.4565345 -0.4287878 -0.3779751 -0.3518190 -0.2336449 -0.2136358 0.2256838 0.2766789 0.3032314 0.3182806 0.3300091 0.3490619 0.3988097 0.4412522 0.4521947 0.4537534 0.4594473 0.4652166 0.5546033 0.6280121 0.6465920 0.6642950 0.7594502 0.8394032 0.9027393 0.9173651 0.9510191 0.9739315 1.0001208 1.0464166 1.0620977 1.0893488 1.1036899 1.1332316 1.1673358 1.2163354 1.2205773 1.2758456 1.2921037 1.2942143 1.3095847 1.3724014 1.4761417 1.5100374 1.5366382 1.6457354 1.6522403 1.6948976 1.7427522 1.7933360 1.8229259 1.8420302 1.9167499 1.9480258 1.9826258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.40000 0.88000 5709 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836489 -3.3829166 -3.3821131 -3.3813837 -3.3763481 -3.3760184 -2.0033208 -2.0033007 -2.0032010 -2.0031704 -2.0030756 -2.0030245 -2.0022962 -2.0022687 -2.0021657 -2.0021107 -1.4562819 -0.4308214 -0.3765838 -0.3523029 -0.2291324 -0.2160128 0.2215551 0.2719480 0.3080046 0.3203610 0.3311662 0.3479215 0.4026503 0.4373729 0.4506848 0.4509491 0.4574486 0.4641201 0.5556192 0.6292547 0.6430786 0.6617323 0.7546377 0.8372474 0.9061859 0.9126170 0.9469637 0.9779954 1.0058173 1.0495323 1.0628198 1.0843748 1.1138225 1.1526479 1.1765194 1.2116524 1.2184310 1.2754612 1.2930751 1.2973037 1.3099458 1.3902767 1.4674774 1.4997573 1.5477223 1.6382173 1.6453666 1.6951417 1.7409274 1.7883196 1.8107397 1.8324586 1.9201144 1.9533740 1.9882317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 992.290 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.42000 0.88000 5710 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836836 -3.3825733 -3.3824596 -3.3813528 -3.3763140 -3.3760512 -2.0033231 -2.0033073 -2.0032004 -2.0031708 -2.0030680 -2.0030261 -2.0022961 -2.0022754 -2.0021679 -2.0021086 -1.4560267 -0.4322336 -0.3753456 -0.3532997 -0.2257947 -0.2171028 0.2177487 0.2664201 0.3129525 0.3230499 0.3316168 0.3476162 0.4060474 0.4324002 0.4487520 0.4506184 0.4549450 0.4633246 0.5569142 0.6278925 0.6397032 0.6583476 0.7498479 0.8363955 0.8996070 0.9115997 0.9525953 0.9793676 1.0117753 1.0510366 1.0718042 1.0785522 1.1247757 1.1716137 1.1838520 1.2053821 1.2199108 1.2746630 1.2939402 1.3005727 1.3123765 1.4034506 1.4524451 1.4950665 1.5606732 1.6323173 1.6406723 1.6911514 1.7382983 1.7598440 1.8179100 1.8231764 1.9250405 1.9613058 1.9994247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 672.560 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.44000 0.88000 5711 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837195 -3.3828087 -3.3822281 -3.3813214 -3.3762794 -3.3760848 -2.0033297 -2.0033160 -2.0032065 -2.0031778 -2.0030560 -2.0030288 -2.0023022 -2.0022806 -2.0021711 -2.0021063 -1.4557730 -0.4330094 -0.3743047 -0.3547745 -0.2249093 -0.2156880 0.2146070 0.2606173 0.3174049 0.3262154 0.3314316 0.3479600 0.4086790 0.4272080 0.4476219 0.4509584 0.4522000 0.4629259 0.5576804 0.6254214 0.6358570 0.6534052 0.7455833 0.8374633 0.8885429 0.9129271 0.9643690 0.9782856 1.0183431 1.0569038 1.0703343 1.0855735 1.1319765 1.1858425 1.1890769 1.2060595 1.2208309 1.2733908 1.2947512 1.3032240 1.3172578 1.4084007 1.4354924 1.5021212 1.5693458 1.6244670 1.6444629 1.6815409 1.7260125 1.7389913 1.8138805 1.8278974 1.9295324 1.9692381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.46000 0.88000 5712 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837545 -3.3831550 -3.3818852 -3.3812893 -3.3762450 -3.3761174 -2.0033217 -2.0033118 -2.0031996 -2.0031818 -2.0030305 -2.0030213 -2.0022946 -2.0022801 -2.0021691 -2.0020963 -1.4555249 -0.4331445 -0.3734915 -0.3566950 -0.2256372 -0.2126707 0.2123969 0.2548651 0.3211638 0.3291020 0.3311948 0.3486715 0.4102708 0.4221984 0.4471495 0.4499494 0.4515306 0.4629882 0.5571458 0.6227679 0.6310816 0.6469929 0.7421602 0.8410737 0.8769531 0.9172819 0.9705903 0.9827321 1.0264116 1.0633904 1.0674920 1.0984337 1.1317082 1.1929089 1.1959222 1.2136102 1.2215427 1.2718981 1.2953091 1.3040295 1.3249151 1.4094983 1.4179526 1.5207038 1.5726574 1.6167724 1.6523251 1.6673882 1.7014757 1.7339801 1.8073724 1.8377784 1.9324639 1.9757348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.88000 5713 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837889 -3.3834945 -3.3815503 -3.3812587 -3.3762124 -3.3761494 -2.0033322 -2.0033231 -2.0032024 -2.0031769 -2.0030292 -2.0030149 -2.0022884 -2.0022791 -2.0021834 -2.0020972 -1.4552861 -0.4326458 -0.3729203 -0.3590321 -0.2265814 -0.2095125 0.2113109 0.2493804 0.3242923 0.3291796 0.3331319 0.3494896 0.4107577 0.4175563 0.4450362 0.4508577 0.4520289 0.4635122 0.5548999 0.6184673 0.6262877 0.6402045 0.7398648 0.8473680 0.8675143 0.9233661 0.9668202 0.9968202 1.0352770 1.0590088 1.0786643 1.1111023 1.1259611 1.1948298 1.2051704 1.2202620 1.2219551 1.2702808 1.2940632 1.3023200 1.3355090 1.3974287 1.4178832 1.5448945 1.5725199 1.6109552 1.6403239 1.6607852 1.6912925 1.7286719 1.8033090 1.8480388 1.9326370 1.9804267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.88000 5714 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838218 -3.3838201 -3.3812292 -3.3812290 -3.3761802 -3.3761801 -2.0033425 -2.0033238 -2.0032036 -2.0031737 -2.0030074 -2.0030056 -2.0022874 -2.0022793 -2.0021753 -2.0020933 -1.4550601 -0.4315297 -0.3725867 -0.3617577 -0.2273174 -0.2066971 0.2114706 0.2443159 0.3264083 0.3286472 0.3352613 0.3502399 0.4103345 0.4134286 0.4421952 0.4525090 0.4538371 0.4644471 0.5511141 0.6096414 0.6234004 0.6341562 0.7391694 0.8547521 0.8629540 0.9295980 0.9626633 1.0114030 1.0426132 1.0567287 1.0916300 1.1144187 1.1278898 1.1947290 1.2113261 1.2202796 1.2253729 1.2694962 1.2889621 1.3017239 1.3481389 1.3794083 1.4330246 1.5641514 1.5746875 1.6095255 1.6178025 1.6479470 1.7023264 1.7222940 1.8016532 1.8583919 1.9290966 1.9824662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1036.137 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.52000 0.88000 5715 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841283 -3.3838533 -3.3812013 -3.3809273 -3.3762090 -3.3761501 -2.0033625 -2.0033178 -2.0031978 -2.0031730 -2.0030189 -2.0030053 -2.0022890 -2.0022780 -2.0021721 -2.0020891 -1.4548501 -0.4298237 -0.3724694 -0.3648440 -0.2277620 -0.2043591 0.2129212 0.2397716 0.3260359 0.3297550 0.3367102 0.3508033 0.4088609 0.4103721 0.4394181 0.4531142 0.4576188 0.4656929 0.5463667 0.5979442 0.6204594 0.6290218 0.7407170 0.8558973 0.8705804 0.9342921 0.9601978 1.0243193 1.0449735 1.0597301 1.1026114 1.1108166 1.1399803 1.1918986 1.2114257 1.2182294 1.2270312 1.2698749 1.2831129 1.3027511 1.3490802 1.3760734 1.4542508 1.5607914 1.5819955 1.5991630 1.6233343 1.6336438 1.7145981 1.7192851 1.8018403 1.8682983 1.9214007 1.9767571 1.9958899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.88000 5716 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844131 -3.3838814 -3.3811761 -3.3806492 -3.3762353 -3.3761221 -2.0033674 -2.0033152 -2.0031966 -2.0031723 -2.0030118 -2.0030065 -2.0023186 -2.0022912 -2.0021766 -2.0020964 -1.4546587 -0.4275650 -0.3725332 -0.3682605 -0.2279323 -0.2025189 0.2156281 0.2358081 0.3248242 0.3304004 0.3379471 0.3511124 0.4060399 0.4090191 0.4368305 0.4538721 0.4616840 0.4671527 0.5413803 0.5852922 0.6158202 0.6246218 0.7449893 0.8565659 0.8837275 0.9363799 0.9603315 1.0308646 1.0486835 1.0640181 1.1032249 1.1203500 1.1512687 1.1862897 1.2071206 1.2158350 1.2255575 1.2721679 1.2801557 1.3044084 1.3328629 1.3921106 1.4774212 1.5491778 1.5765449 1.5950761 1.6198069 1.6509528 1.7078454 1.7350960 1.8037805 1.8766765 1.9109756 1.9591556 1.9742957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.88000 5717 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846697 -3.3839071 -3.3811529 -3.3803986 -3.3762599 -3.3760973 -2.0033970 -2.0033173 -2.0031928 -2.0031757 -2.0030107 -2.0029886 -2.0023219 -2.0022896 -2.0021787 -2.0020979 -1.4544883 -0.4248028 -0.3727430 -0.3719603 -0.2278839 -0.2011431 0.2194680 0.2324562 0.3235223 0.3294151 0.3394935 0.3511663 0.4033741 0.4080763 0.4344338 0.4548255 0.4655405 0.4687764 0.5368291 0.5727477 0.6092712 0.6208063 0.7519659 0.8590822 0.8982832 0.9370797 0.9621878 1.0287749 1.0579496 1.0665924 1.1052220 1.1297463 1.1582603 1.1817501 1.2019158 1.2130866 1.2204734 1.2762035 1.2802786 1.3065892 1.3164039 1.4083164 1.4965034 1.5382681 1.5735529 1.5935754 1.6133753 1.6768915 1.7036137 1.7493405 1.8076197 1.8810165 1.8994619 1.9338715 1.9561244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5356.985 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 612.227 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.58000 0.88000 5718 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848939 -3.3839298 -3.3811322 -3.3801796 -3.3762810 -3.3760748 -2.0033826 -2.0033154 -2.0031883 -2.0031701 -2.0030034 -2.0029575 -2.0023130 -2.0022948 -2.0021778 -2.0020814 -1.4543409 -0.4215991 -0.3759432 -0.3730035 -0.2276876 -0.2001680 0.2242133 0.2297246 0.3221146 0.3271356 0.3411865 0.3510413 0.4011396 0.4073508 0.4322062 0.4559660 0.4687185 0.4706158 0.5332909 0.5609922 0.6013889 0.6174831 0.7611217 0.8621982 0.9125013 0.9394388 0.9642384 1.0239747 1.0657370 1.0698794 1.1079311 1.1323479 1.1600671 1.1838766 1.1977944 1.2091159 1.2151562 1.2820646 1.2827832 1.3011439 1.3109421 1.4170333 1.5038662 1.5376354 1.5772445 1.5927229 1.6145885 1.6849068 1.7160837 1.7605151 1.8141177 1.8773497 1.8884960 1.9080467 1.9448036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.88000 5719 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839488 -3.3811148 -3.3799953 -3.3762985 -3.3760561 -2.0033564 -2.0033137 -2.0031794 -2.0031664 -2.0030128 -2.0029291 -2.0023232 -2.0023017 -2.0021821 -2.0020782 -1.4542182 -0.4180334 -0.3800947 -0.3733180 -0.2274156 -0.1995157 0.2274668 0.2296538 0.3201683 0.3245755 0.3426375 0.3509041 0.3993432 0.4068575 0.4301230 0.4572269 0.4709377 0.4726223 0.5311320 0.5505488 0.5929931 0.6146665 0.7716543 0.8641042 0.9239152 0.9467160 0.9660392 1.0196004 1.0688907 1.0729389 1.1073108 1.1326318 1.1580496 1.1863270 1.1965948 1.2056804 1.2131973 1.2850337 1.2894184 1.2907904 1.3154328 1.4141865 1.5037430 1.5433892 1.5828069 1.5984302 1.6235402 1.6808574 1.7369191 1.7678403 1.8231969 1.8635571 1.8750508 1.8918685 1.9406458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.62000 0.88000 5720 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852330 -3.3839640 -3.3811015 -3.3798490 -3.3763128 -3.3760416 -2.0033587 -2.0033124 -2.0031818 -2.0031619 -2.0030231 -2.0029497 -2.0023271 -2.0022998 -2.0021847 -2.0020837 -1.4541214 -0.4142167 -0.3843457 -0.3736158 -0.2271335 -0.1991067 0.2259061 0.2350482 0.3170987 0.3228979 0.3435841 0.3509307 0.3979679 0.4065890 0.4282225 0.4584885 0.4725662 0.4742596 0.5303164 0.5419499 0.5849079 0.6123986 0.7826474 0.8634461 0.9320227 0.9583994 0.9682965 1.0174565 1.0648781 1.0741734 1.1053447 1.1348704 1.1511539 1.1887002 1.1946352 1.2028698 1.2163361 1.2790888 1.2902293 1.2978405 1.3219157 1.4031549 1.4989601 1.5543428 1.5843560 1.6068717 1.6408648 1.6784034 1.7519428 1.7719221 1.8259286 1.8442950 1.8652455 1.8897025 1.9391557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.88000 5721 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853416 -3.3839752 -3.3810916 -3.3797439 -3.3763233 -3.3760305 -2.0033687 -2.0033064 -2.0031778 -2.0031667 -2.0030251 -2.0029485 -2.0023415 -2.0023034 -2.0021749 -2.0020807 -1.4540516 -0.4103376 -0.3885224 -0.3738584 -0.2268938 -0.1988698 0.2248015 0.2399344 0.3136028 0.3220632 0.3440032 0.3511599 0.3969939 0.4065034 0.4266364 0.4595886 0.4738849 0.4752441 0.5299720 0.5361590 0.5779729 0.6107382 0.7929747 0.8603423 0.9379569 0.9696817 0.9728257 1.0174185 1.0547219 1.0770457 1.1000407 1.1339206 1.1500991 1.1893883 1.1907043 1.2025552 1.2219826 1.2720337 1.2924205 1.3065997 1.3294269 1.3895957 1.4915966 1.5674463 1.5851683 1.6117409 1.6572834 1.6844807 1.7602216 1.7751010 1.8081549 1.8266946 1.8738231 1.8957007 1.9374567 1.9999917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 931.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.30000 0.66000 0.88000 5722 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854077 -3.3839823 -3.3810855 -3.3796797 -3.3763295 -3.3760238 -2.0033614 -2.0033078 -2.0031803 -2.0031701 -2.0030100 -2.0029457 -2.0023558 -2.0022986 -2.0021638 -2.0020753 -1.4540095 -0.4068553 -0.3921776 -0.3740163 -0.2267350 -0.1987506 0.2241564 0.2434335 0.3108723 0.3216624 0.3440986 0.3514293 0.3964142 0.4065153 0.4255522 0.4603441 0.4748768 0.4756456 0.5283397 0.5345711 0.5731084 0.6097243 0.8009473 0.8565052 0.9412779 0.9744089 0.9837526 1.0134341 1.0516000 1.0791374 1.0886813 1.1328858 1.1543676 1.1856459 1.1889664 1.2038048 1.2270499 1.2670366 1.2937238 1.3144831 1.3355958 1.3780281 1.4853219 1.5779732 1.5854642 1.6135726 1.6637479 1.7015773 1.7628021 1.7803282 1.7877429 1.8090631 1.8875415 1.9026635 1.9377591 1.9856991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 0.88000 5723 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854301 -3.3839846 -3.3810843 -3.3796574 -3.3763312 -3.3760227 -2.0033525 -2.0033235 -2.0031909 -2.0031778 -2.0030113 -2.0029485 -2.0023565 -2.0022915 -2.0021637 -2.0020783 -1.4539954 -0.4051751 -0.3939147 -0.3740711 -0.2266797 -0.1987149 0.2239450 0.2447223 0.3098329 0.3215374 0.3441003 0.3515442 0.3962233 0.4065343 0.4251610 0.4606107 0.4753456 0.4756549 0.5272848 0.5346676 0.5713166 0.6093837 0.8041059 0.8546777 0.9422375 0.9757551 0.9925601 1.0062257 1.0549571 1.0789678 1.0816711 1.1328677 1.1568178 1.1833149 1.1883059 1.2045168 1.2290612 1.2650515 1.2940180 1.3177125 1.3379848 1.3731933 1.4828778 1.5829555 1.5845066 1.6138200 1.6653015 1.7121696 1.7615449 1.7779652 1.7875498 1.7979433 1.8956342 1.9025756 1.9405333 1.9778371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.34000 0.90000 5724 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837543 -3.3836819 -3.3813426 -3.3812702 -3.3764442 -3.3759262 -2.0033288 -2.0032818 -2.0031944 -2.0031648 -2.0031311 -2.0030369 -2.0023315 -2.0022615 -2.0021723 -2.0021219 -1.4570326 -0.4230829 -0.3809818 -0.3522546 -0.2435312 -0.2077625 0.2333268 0.2818743 0.2976045 0.3157000 0.3263450 0.3535380 0.3907935 0.4444927 0.4601267 0.4604248 0.4619354 0.4677660 0.5549692 0.6178914 0.6535292 0.6702799 0.7664345 0.8469108 0.8855259 0.9339691 0.9614737 0.9626651 1.0009616 1.0312069 1.0724513 1.0811986 1.0932322 1.1172402 1.1441935 1.2097927 1.2390545 1.2760393 1.2887260 1.2896174 1.3125917 1.3361031 1.4561765 1.5271164 1.5514978 1.6634817 1.6637052 1.6941397 1.7398700 1.7727986 1.8397749 1.8627806 1.9174327 1.9536737 1.9774853 1.9858395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.36000 0.90000 5725 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837547 -3.3833987 -3.3816267 -3.3812734 -3.3764134 -3.3759559 -2.0033276 -2.0032913 -2.0032001 -2.0031636 -2.0031141 -2.0030384 -2.0023180 -2.0022635 -2.0021686 -2.0021177 -1.4567623 -0.4260854 -0.3793486 -0.3521591 -0.2383068 -0.2108744 0.2293797 0.2810107 0.2983736 0.3170360 0.3280987 0.3515364 0.3947361 0.4426655 0.4563575 0.4570700 0.4606787 0.4662117 0.5541226 0.6231387 0.6487449 0.6675092 0.7640729 0.8441622 0.8948144 0.9259088 0.9531358 0.9709774 1.0018216 1.0370509 1.0643895 1.0808753 1.1031149 1.1248970 1.1567505 1.2131998 1.2298972 1.2766877 1.2906989 1.2919907 1.3110665 1.3538986 1.4717916 1.5189159 1.5365930 1.6534043 1.6637483 1.6957934 1.7441756 1.7787468 1.8374259 1.8545313 1.9178893 1.9458877 1.9788101 1.9991442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.38000 0.90000 5726 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837867 -3.3830705 -3.3819571 -3.3812452 -3.3763803 -3.3759874 -2.0033205 -2.0032989 -2.0032004 -2.0031707 -2.0030894 -2.0030291 -2.0023162 -2.0022688 -2.0021720 -2.0021152 -1.4564813 -0.4285197 -0.3777705 -0.3526170 -0.2331527 -0.2137299 0.2249734 0.2767680 0.3024092 0.3189775 0.3295254 0.3502923 0.3985717 0.4393106 0.4539580 0.4542643 0.4588020 0.4647563 0.5544128 0.6259345 0.6436581 0.6647405 0.7604257 0.8419449 0.9032647 0.9191168 0.9458188 0.9756185 1.0066322 1.0411841 1.0615366 1.0751637 1.1145061 1.1434121 1.1679732 1.2157046 1.2206227 1.2769065 1.2919701 1.2949605 1.3110547 1.3727627 1.4747962 1.5089190 1.5310466 1.6452971 1.6593444 1.6969143 1.7477804 1.7854054 1.8257888 1.8403630 1.9185076 1.9512359 1.9785791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.40000 0.90000 5727 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838213 -3.3827310 -3.3823002 -3.3812147 -3.3763464 -3.3760202 -2.0033234 -2.0033089 -2.0032062 -2.0031751 -2.0030750 -2.0030249 -2.0023177 -2.0022723 -2.0021743 -2.0021113 -1.4561943 -0.4303539 -0.3763051 -0.3535858 -0.2283547 -0.2160956 0.2206219 0.2709568 0.3076208 0.3214959 0.3305226 0.3497097 0.4021053 0.4347336 0.4513996 0.4535481 0.4563431 0.4635100 0.5553109 0.6262211 0.6387053 0.6614107 0.7562257 0.8402388 0.9033377 0.9163472 0.9466523 0.9773556 1.0119824 1.0423714 1.0657405 1.0721360 1.1259051 1.1640318 1.1772883 1.2120642 1.2176343 1.2767457 1.2929262 1.2983931 1.3127992 1.3906723 1.4632642 1.4971292 1.5405697 1.6403841 1.6519016 1.6947133 1.7505805 1.7820416 1.8117108 1.8292798 1.9231341 1.9596601 1.9860441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.90000 5728 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838572 -3.3826488 -3.3823861 -3.3811832 -3.3763118 -3.3760531 -2.0033246 -2.0033136 -2.0032043 -2.0031785 -2.0030613 -2.0030255 -2.0023176 -2.0022751 -2.0021755 -2.0021079 -1.4559061 -0.4315672 -0.3750033 -0.3550251 -0.2246226 -0.2173198 0.2167344 0.2646197 0.3127630 0.3245290 0.3310384 0.3496785 0.4050800 0.4296946 0.4496164 0.4532239 0.4537529 0.4626385 0.5560886 0.6245290 0.6340991 0.6568035 0.7520982 0.8396022 0.8942798 0.9175482 0.9567504 0.9770454 1.0171273 1.0472058 1.0610304 1.0823911 1.1355198 1.1823307 1.1849009 1.2066372 1.2191913 1.2761591 1.2940057 1.3018766 1.3169188 1.4039810 1.4457315 1.4923202 1.5529531 1.6382840 1.6446312 1.6888536 1.7498521 1.7579788 1.8152800 1.8202474 1.9289709 1.9659158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1280.054 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.44000 0.90000 5729 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838932 -3.3829979 -3.3820412 -3.3811510 -3.3762772 -3.3760861 -2.0033246 -2.0033165 -2.0031980 -2.0031829 -2.0030455 -2.0030262 -2.0022956 -2.0022746 -2.0021686 -2.0021034 -1.4556215 -0.4321495 -0.3739059 -0.3568983 -0.2235061 -0.2159164 0.2136292 0.2582335 0.3173142 0.3277764 0.3311815 0.3500612 0.4072135 0.4246802 0.4484820 0.4507841 0.4536530 0.4622862 0.5559504 0.6214801 0.6298935 0.6505702 0.7484800 0.8409765 0.8828366 0.9217184 0.9649486 0.9806407 1.0235077 1.0532129 1.0587809 1.0949122 1.1391969 1.1898939 1.1956321 1.2089484 1.2204689 1.2753234 1.2948630 1.3042777 1.3237665 1.4101606 1.4265186 1.5007573 1.5622832 1.6313103 1.6472657 1.6796563 1.7256202 1.7485113 1.8129915 1.8251581 1.9337691 1.9704624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.46000 0.90000 5730 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839283 -3.3833414 -3.3817021 -3.3811195 -3.3762431 -3.3761186 -2.0033239 -2.0033162 -2.0031976 -2.0031837 -2.0030263 -2.0030188 -2.0022957 -2.0022755 -2.0021678 -2.0020942 -1.4553448 -0.4321010 -0.3730390 -0.3591728 -0.2241678 -0.2127883 0.2115453 0.2520696 0.3211770 0.3297180 0.3321391 0.3507019 0.4083172 0.4199420 0.4460576 0.4507263 0.4536479 0.4625255 0.5543150 0.6166364 0.6265503 0.6431371 0.7457324 0.8450183 0.8726859 0.9274788 0.9633143 0.9944089 1.0313468 1.0504463 1.0692115 1.1075857 1.1352540 1.1936283 1.2036037 1.2169330 1.2211891 1.2743149 1.2948799 1.3042101 1.3335619 1.4060729 1.4156434 1.5207546 1.5673294 1.6227334 1.6545500 1.6680987 1.6984043 1.7415815 1.8085937 1.8362732 1.9356122 1.9748254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.48000 0.90000 5731 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839618 -3.3836752 -3.3813736 -3.3810899 -3.3762103 -3.3761494 -2.0033333 -2.0033092 -2.0031917 -2.0031759 -2.0030236 -2.0030106 -2.0022871 -2.0022782 -2.0021620 -2.0020887 -1.4550801 -0.4314333 -0.3724121 -0.3618182 -0.2249868 -0.2096205 0.2106494 0.2463039 0.3243986 0.3293367 0.3346063 0.3514448 0.4084483 0.4156320 0.4428729 0.4527700 0.4535724 0.4632806 0.5510890 0.6090519 0.6241670 0.6355808 0.7443414 0.8515566 0.8658273 0.9329279 0.9600651 1.0103646 1.0386928 1.0494707 1.0824561 1.1193226 1.1275103 1.1953077 1.2095976 1.2205313 1.2240298 1.2735724 1.2920289 1.3031275 1.3461596 1.3862938 1.4267975 1.5463291 1.5691547 1.6156458 1.6440865 1.6623648 1.6866314 1.7329211 1.8065262 1.8478173 1.9326488 1.9789162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1164.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.50000 0.90000 5732 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839941 -3.3839929 -3.3810614 -3.3810612 -3.3761796 -3.3761793 -2.0033472 -2.0033198 -2.0031970 -2.0031735 -2.0030038 -2.0029928 -2.0022862 -2.0022779 -2.0021661 -2.0020861 -1.4548313 -0.4301669 -0.3720172 -0.3648057 -0.2255700 -0.2068641 0.2110325 0.2410540 0.3266271 0.3288103 0.3365939 0.3521608 0.4078537 0.4118533 0.4397337 0.4535127 0.4559536 0.4644002 0.5466541 0.5988844 0.6215421 0.6288533 0.7449871 0.8571819 0.8660764 0.9360404 0.9586396 1.0257251 1.0414676 1.0545279 1.0963985 1.1166976 1.1333253 1.1945822 1.2121035 1.2191248 1.2270343 1.2737990 1.2863963 1.3036342 1.3545521 1.3739280 1.4451893 1.5664967 1.5742316 1.6114052 1.6235182 1.6491455 1.6978846 1.7237209 1.8060967 1.8591372 1.9250131 1.9794544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.90000 5733 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842902 -3.3840248 -3.3810347 -3.3807719 -3.3762073 -3.3761507 -2.0033801 -2.0033215 -2.0031981 -2.0031750 -2.0030142 -2.0030006 -2.0023153 -2.0022931 -2.0021739 -2.0020979 -1.4546018 -0.4283337 -0.3718305 -0.3681068 -0.2258648 -0.2046194 0.2127071 0.2363945 0.3264544 0.3296504 0.3379534 0.3527279 0.4067274 0.4087857 0.4367972 0.4536459 0.4596961 0.4657309 0.5416356 0.5870722 0.6174416 0.6232341 0.7483043 0.8583611 0.8764002 0.9362085 0.9595689 1.0373365 1.0443483 1.0607808 1.1071346 1.1137662 1.1443574 1.1907723 1.2098714 1.2165816 1.2258946 1.2753027 1.2823615 1.3053858 1.3404599 1.3867884 1.4677860 1.5636043 1.5880733 1.6006107 1.6233375 1.6376262 1.7112491 1.7172453 1.8069668 1.8693809 1.9134699 1.9699773 1.9924455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.54000 0.90000 5734 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845615 -3.3840519 -3.3810105 -3.3805062 -3.3762324 -3.3761237 -2.0033710 -2.0033209 -2.0031891 -2.0031727 -2.0030049 -2.0029893 -2.0023139 -2.0022909 -2.0021745 -2.0020920 -1.4543946 -0.4259749 -0.3718367 -0.3716670 -0.2259041 -0.2028843 0.2156003 0.2323719 0.3252916 0.3300149 0.3391802 0.3530940 0.4049244 0.4068683 0.4341039 0.4540602 0.4635500 0.4671964 0.5366893 0.5746802 0.6114269 0.6185921 0.7544812 0.8605558 0.8900489 0.9352333 0.9612865 1.0384485 1.0550142 1.0642520 1.1086839 1.1238600 1.1534810 1.1848010 1.2056462 1.2144760 1.2218087 1.2787350 1.2817613 1.3080388 1.3229773 1.4044720 1.4906180 1.5554307 1.5859797 1.5947976 1.6207658 1.6536513 1.7055138 1.7308692 1.8089577 1.8771572 1.9004857 1.9497657 1.9730518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.90000 5735 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848024 -3.3840757 -3.3809888 -3.3802708 -3.3762552 -3.3761002 -2.0033862 -2.0033185 -2.0031858 -2.0031685 -2.0029881 -2.0029420 -2.0023001 -2.0022784 -2.0021693 -2.0020825 -1.4542123 -0.4231441 -0.3755191 -0.3719207 -0.2257524 -0.2016113 0.2195436 0.2289973 0.3239700 0.3288311 0.3406732 0.3532504 0.4028827 0.4057975 0.4316395 0.4547882 0.4669779 0.4688544 0.5323922 0.5625601 0.6039395 0.6146646 0.7631250 0.8639314 0.9047640 0.9353914 0.9625783 1.0349806 1.0628078 1.0693994 1.1124433 1.1302856 1.1584877 1.1824898 1.2008428 1.2116086 1.2160683 1.2829814 1.2843739 1.3068549 1.3125714 1.4181424 1.5074937 1.5483301 1.5847575 1.5943878 1.6148811 1.6773567 1.7025496 1.7452814 1.8122676 1.8792028 1.8885460 1.9245751 1.9579538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.120 69.204 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.58000 0.90000 5736 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850096 -3.3840970 -3.3809700 -3.3800695 -3.3762747 -3.3760796 -2.0033795 -2.0033187 -2.0031831 -2.0031731 -2.0029997 -2.0029366 -2.0023275 -2.0023037 -2.0021769 -2.0020783 -1.4540572 -0.4199085 -0.3795436 -0.3721065 -0.2254846 -0.2007278 0.2242533 0.2262696 0.3224744 0.3265017 0.3422823 0.3532501 0.4011403 0.4050783 0.4293831 0.4558047 0.4692542 0.4710610 0.5292012 0.5513508 0.5957386 0.6113555 0.7734516 0.8671365 0.9184428 0.9392210 0.9633519 1.0290009 1.0664657 1.0763750 1.1130408 1.1320823 1.1591865 1.1853769 1.1972589 1.2078342 1.2118355 1.2860928 1.2901238 1.2946699 1.3174848 1.4224923 1.5130902 1.5490902 1.5879749 1.5962356 1.6176539 1.6815012 1.7187836 1.7568875 1.8172837 1.8715697 1.8797433 1.9004287 1.9490511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 939.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.60000 0.90000 5737 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851791 -3.3841141 -3.3809549 -3.3799037 -3.3762905 -3.3760627 -2.0033538 -2.0033157 -2.0031795 -2.0031617 -2.0030050 -2.0029305 -2.0023247 -2.0022944 -2.0021784 -2.0020772 -1.4539309 -0.4163554 -0.3836972 -0.3723211 -0.2251724 -0.2001503 0.2241312 0.2293582 0.3203377 0.3241384 0.3437026 0.3532095 0.3997875 0.4046160 0.4273404 0.4570251 0.4707073 0.4732330 0.5273193 0.5416001 0.5876342 0.6086674 0.7845228 0.8687302 0.9280761 0.9493588 0.9642044 1.0231903 1.0684678 1.0779664 1.1088636 1.1362105 1.1550102 1.1890434 1.1961680 1.2055588 1.2115793 1.2822902 1.2902850 1.2987718 1.3249298 1.4166401 1.5108436 1.5559125 1.5899355 1.5999853 1.6334748 1.6774278 1.7403042 1.7652421 1.8225217 1.8578250 1.8692433 1.8865376 1.9453761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.62000 0.90000 5738 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841276 -3.3809430 -3.3797776 -3.3763027 -3.3760496 -2.0033603 -2.0033178 -2.0031741 -2.0031565 -2.0030146 -2.0029463 -2.0023268 -2.0022994 -2.0021812 -2.0020787 -1.4538350 -0.4126159 -0.3878681 -0.3725225 -0.2248803 -0.1997992 0.2225877 0.2342534 0.3172850 0.3227053 0.3447462 0.3532163 0.3987999 0.4043642 0.4255853 0.4582808 0.4718704 0.4747360 0.5264567 0.5339723 0.5804077 0.6066216 0.7952698 0.8680688 0.9341053 0.9634578 0.9660186 1.0194638 1.0617340 1.0790675 1.1040207 1.1399760 1.1509362 1.1921822 1.1930331 1.2038443 1.2159475 1.2741335 1.2926208 1.3074472 1.3339733 1.4049276 1.5038746 1.5666930 1.5909512 1.6024382 1.6549010 1.6766121 1.7558027 1.7712922 1.8172826 1.8405490 1.8664719 1.8868541 1.9427429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.64000 0.90000 5739 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3841368 -3.3809353 -3.3796933 -3.3763111 -3.3760406 -2.0033680 -2.0033158 -2.0031784 -2.0031601 -2.0030022 -2.0029471 -2.0023574 -2.0022965 -2.0021626 -2.0020751 -1.4537705 -0.4089501 -0.3918118 -0.3726767 -0.2246574 -0.1996057 0.2215829 0.2382365 0.3143197 0.3219598 0.3453697 0.3532870 0.3981574 0.4042679 0.4242627 0.4593395 0.4727750 0.4755646 0.5251532 0.5299207 0.5748442 0.6052417 0.8043235 0.8658237 0.9376945 0.9684113 0.9783298 1.0168803 1.0513798 1.0817491 1.0953563 1.1411239 1.1533888 1.1880688 1.1930437 1.2043939 1.2215101 1.2676677 1.2941569 1.3162039 1.3426799 1.3924101 1.4959766 1.5775300 1.5914087 1.6035654 1.6641599 1.6909076 1.7643822 1.7775704 1.7983813 1.8226510 1.8780575 1.8948524 1.9398319 1.9835205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.66000 0.90000 5740 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854415 -3.3841413 -3.3809313 -3.3796496 -3.3763148 -3.3760361 -2.0033530 -2.0033158 -2.0031750 -2.0031551 -2.0030017 -2.0029461 -2.0023582 -2.0022884 -2.0021609 -2.0020692 -1.4537381 -0.4061369 -0.3947609 -0.3727599 -0.2245377 -0.1995216 0.2210899 0.2405128 0.3125165 0.3216247 0.3456438 0.3533607 0.3978425 0.4042502 0.4235386 0.4599539 0.4733074 0.4759057 0.5231839 0.5293772 0.5717530 0.6045474 0.8097774 0.8637597 0.9391779 0.9702618 0.9918701 1.0102689 1.0476639 1.0828886 1.0871425 1.1419184 1.1571621 1.1842461 1.1928092 1.2053608 1.2253360 1.2638547 1.2950111 1.3223995 1.3481605 1.3839147 1.4908585 1.5852792 1.5905294 1.6037314 1.6651697 1.7091572 1.7681725 1.7798367 1.7867699 1.8071142 1.8918801 1.8993566 1.9417564 1.9656526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.32000 0.92000 5741 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838856 -3.3838184 -3.3812040 -3.3811358 -3.3764745 -3.3758978 -2.0033307 -2.0032821 -2.0031945 -2.0031758 -2.0031395 -2.0030582 -2.0023315 -2.0022526 -2.0021781 -2.0021227 -1.4573056 -0.4196619 -0.3826031 -0.3526538 -0.2487836 -0.2046699 0.2364447 0.2808430 0.2993432 0.3147327 0.3245735 0.3559473 0.3869338 0.4458312 0.4625498 0.4640095 0.4644415 0.4693838 0.5565840 0.6116868 0.6577779 0.6738842 0.7669296 0.8506181 0.8776501 0.9422993 0.9579541 0.9651337 1.0050946 1.0240332 1.0697053 1.0785828 1.0917070 1.1163690 1.1303319 1.2060951 1.2470572 1.2755220 1.2856623 1.2875672 1.3146895 1.3209600 1.4368393 1.5367587 1.5699309 1.6650798 1.6706523 1.6917032 1.7328594 1.7681675 1.8347861 1.8660434 1.9131012 1.9549824 1.9655507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1072.974 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.34000 0.92000 5742 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838874 -3.3835435 -3.3814799 -3.3811383 -3.3764443 -3.3759267 -2.0033283 -2.0032885 -2.0032011 -2.0031824 -2.0031238 -2.0030384 -2.0023168 -2.0022608 -2.0021722 -2.0021250 -1.4570147 -0.4230105 -0.3808640 -0.3525360 -0.2433795 -0.2078274 0.2329685 0.2833827 0.2959685 0.3159427 0.3261619 0.3539899 0.3907684 0.4441041 0.4604457 0.4605178 0.4617762 0.4675185 0.5547625 0.6171933 0.6523856 0.6708117 0.7668747 0.8485762 0.8863252 0.9340580 0.9539176 0.9696826 1.0048071 1.0285845 1.0677659 1.0723095 1.1025639 1.1192980 1.1446607 1.2098980 1.2389136 1.2766733 1.2886642 1.2895605 1.3126435 1.3365338 1.4561997 1.5265864 1.5511531 1.6601013 1.6707327 1.6970810 1.7407705 1.7679531 1.8394514 1.8659612 1.9160506 1.9491237 1.9786686 1.9832556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.36000 0.92000 5743 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839193 -3.3832226 -3.3818030 -3.3811109 -3.3764120 -3.3759574 -2.0033281 -2.0032959 -2.0031991 -2.0031830 -2.0031138 -2.0030373 -2.0023196 -2.0022640 -2.0021753 -2.0021216 -1.4567089 -0.4258236 -0.3791355 -0.3529756 -0.2379082 -0.2108477 0.2285522 0.2815626 0.2971174 0.3177614 0.3276819 0.3527212 0.3945672 0.4411481 0.4572206 0.4579149 0.4600935 0.4657244 0.5542353 0.6206089 0.6465267 0.6677938 0.7649559 0.8467264 0.8967100 0.9261863 0.9452045 0.9743876 1.0085665 1.0333066 1.0610587 1.0677006 1.1160267 1.1339863 1.1580032 1.2128077 1.2298441 1.2776271 1.2905413 1.2925292 1.3124268 1.3543810 1.4711337 1.5153828 1.5313336 1.6519760 1.6709728 1.6998514 1.7484803 1.7723659 1.8373447 1.8577272 1.9166262 1.9464801 1.9753554 1.9960821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 0.92000 5744 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839538 -3.3828873 -3.3821411 -3.3810809 -3.3763782 -3.3759894 -2.0033231 -2.0033027 -2.0032054 -2.0031733 -2.0030887 -2.0030278 -2.0023169 -2.0022685 -2.0021746 -2.0021153 -1.4563933 -0.4280617 -0.3774772 -0.3539252 -0.2325493 -0.2136021 0.2238436 0.2758445 0.3020136 0.3201420 0.3290423 0.3519834 0.3981732 0.4369747 0.4543352 0.4566577 0.4578120 0.4640511 0.5545913 0.6217596 0.6407005 0.6644142 0.7618446 0.8446747 0.9034831 0.9216668 0.9406686 0.9762385 1.0129010 1.0349024 1.0576151 1.0702023 1.1273989 1.1543982 1.1697424 1.2151367 1.2207837 1.2781661 1.2918492 1.2961353 1.3137345 1.3732669 1.4716307 1.5049270 1.5226169 1.6460362 1.6666335 1.6978422 1.7564498 1.7783312 1.8285533 1.8396844 1.9195458 1.9572019 1.9747056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.40000 0.92000 5745 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839894 -3.3825445 -3.3824882 -3.3810498 -3.3763438 -3.3760221 -2.0033224 -2.0033116 -2.0032033 -2.0031788 -2.0030669 -2.0030233 -2.0023168 -2.0022720 -2.0021738 -2.0021099 -1.4560734 -0.4296983 -0.3759448 -0.3553391 -0.2275325 -0.2159178 0.2193484 0.2690194 0.3076359 0.3230301 0.3301399 0.3516567 0.4013804 0.4321354 0.4520363 0.4547778 0.4564423 0.4626749 0.5551957 0.6208004 0.6353619 0.6600389 0.7582543 0.8427450 0.8992784 0.9217937 0.9470454 0.9760551 1.0160260 1.0390147 1.0526506 1.0811406 1.1379294 1.1737113 1.1804477 1.2126376 1.2171597 1.2782351 1.2930363 1.3000698 1.3170778 1.3912179 1.4568956 1.4924184 1.5324426 1.6431398 1.6584807 1.6928612 1.7623306 1.7760842 1.8148692 1.8270670 1.9261401 1.9651415 1.9858289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.42000 0.92000 5746 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840258 -3.3828381 -3.3821995 -3.3810183 -3.3763090 -3.3760553 -2.0033253 -2.0033164 -2.0032043 -2.0031856 -2.0030512 -2.0030245 -2.0023200 -2.0022743 -2.0021749 -2.0021057 -1.4557543 -0.4307177 -0.3745866 -0.3571759 -0.2234082 -0.2173066 0.2154510 0.2619967 0.3129385 0.3262823 0.3309062 0.3516765 0.4039357 0.4271492 0.4502245 0.4519978 0.4561547 0.4618808 0.5552766 0.6180387 0.6308955 0.6541336 0.7547410 0.8420782 0.8889070 0.9254571 0.9568960 0.9778870 1.0199727 1.0433818 1.0524244 1.0937781 1.1449752 1.1848290 1.1941466 1.2081359 1.2186479 1.2779277 1.2940705 1.3036336 1.3229846 1.4045831 1.4371296 1.4887264 1.5451121 1.6434070 1.6487549 1.6863673 1.7540520 1.7627109 1.8158052 1.8195319 1.9333907 1.9669696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 907.840 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.44000 0.92000 5747 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840614 -3.3831858 -3.3818566 -3.3809873 -3.3762746 -3.3760875 -2.0033254 -2.0033140 -2.0031914 -2.0031812 -2.0030415 -2.0030227 -2.0023142 -2.0022742 -2.0021694 -2.0020972 -1.4554411 -0.4311145 -0.3734392 -0.3593987 -0.2219550 -0.2160553 0.2124428 0.2551404 0.3175823 0.3293463 0.3315648 0.3520044 0.4056115 0.4223330 0.4473406 0.4512419 0.4556248 0.4618909 0.5541470 0.6135760 0.6275475 0.6466734 0.7517552 0.8438201 0.8784325 0.9307054 0.9585320 0.9896644 1.0257622 1.0422154 1.0620995 1.1063625 1.1450561 1.1906894 1.2035172 1.2127055 1.2198391 1.2774071 1.2947116 1.3055188 1.3319001 1.4123752 1.4161197 1.4993967 1.5552998 1.6360878 1.6503789 1.6784112 1.7245625 1.7563146 1.8149891 1.8256153 1.9384545 1.9688193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 0.92000 5748 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840963 -3.3835250 -3.3815221 -3.3809564 -3.3762409 -3.3761194 -2.0033236 -2.0033114 -2.0031901 -2.0031763 -2.0030202 -2.0030146 -2.0023068 -2.0022733 -2.0021667 -2.0020876 -1.4551386 -0.4308935 -0.3725246 -0.3619744 -0.2225403 -0.2128630 0.2105361 0.2486581 0.3215374 0.3302612 0.3336609 0.3525815 0.4063218 0.4178717 0.4438338 0.4523838 0.4548592 0.4625775 0.5514852 0.6072109 0.6250778 0.6383177 0.7498132 0.8484357 0.8703773 0.9351345 0.9564591 1.0066582 1.0320417 1.0428614 1.0749513 1.1184132 1.1383430 1.1942935 1.2081662 1.2197736 1.2219923 1.2770052 1.2937201 1.3051154 1.3437561 1.3948874 1.4212884 1.5211253 1.5619715 1.6258779 1.6575582 1.6696008 1.6962068 1.7460476 1.8126893 1.8375993 1.9375416 1.9732138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.48000 0.92000 5749 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841296 -3.3838510 -3.3812012 -3.3809272 -3.3762083 -3.3761500 -2.0033343 -2.0033134 -2.0031887 -2.0031715 -2.0030061 -2.0030001 -2.0023020 -2.0022735 -2.0021589 -2.0020863 -1.4548512 -0.4300707 -0.3718478 -0.3648727 -0.2232271 -0.2097298 0.2098679 0.2426846 0.3248325 0.3297639 0.3361571 0.3533202 0.4061945 0.4138871 0.4403572 0.4541093 0.4547587 0.4636483 0.5474535 0.5987339 0.6225772 0.6301445 0.7496296 0.8552574 0.8663518 0.9364964 0.9558950 1.0239829 1.0364019 1.0486611 1.0890808 1.1272564 1.1310307 1.1955755 1.2112357 1.2196778 1.2267263 1.2773040 1.2895632 1.3050847 1.3563329 1.3764512 1.4364634 1.5480691 1.5657291 1.6170709 1.6492045 1.6641955 1.6837980 1.7344696 1.8118044 1.8498792 1.9300920 1.9779368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.92000 5750 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841613 -3.3841598 -3.3808997 -3.3808995 -3.3761790 -3.3761781 -2.0033494 -2.0033153 -2.0031902 -2.0031748 -2.0029992 -2.0029878 -2.0023000 -2.0022782 -2.0021541 -2.0020825 -1.4545831 -0.4286710 -0.3713972 -0.3680657 -0.2236569 -0.2070693 0.2104974 0.2373086 0.3272018 0.3290334 0.3380136 0.3540826 0.4054958 0.4104574 0.4370758 0.4535809 0.4579759 0.4648945 0.5425495 0.5882947 0.6189384 0.6230054 0.7519627 0.8599822 0.8704231 0.9350464 0.9569588 1.0396806 1.0404016 1.0569505 1.1032743 1.1187231 1.1407859 1.1940261 1.2114294 1.2176421 1.2267914 1.2784744 1.2849175 1.3065755 1.3483731 1.3818248 1.4572281 1.5668499 1.5757794 1.6104196 1.6295405 1.6512767 1.6957364 1.7231469 1.8117009 1.8614867 1.9181781 1.9764084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.92000 5751 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844451 -3.3841902 -3.3808739 -3.3806223 -3.3762054 -3.3761509 -2.0033839 -2.0033235 -2.0031922 -2.0031736 -2.0029995 -2.0029858 -2.0023110 -2.0022899 -2.0021691 -2.0020918 -1.4543380 -0.4267305 -0.3715250 -0.3711447 -0.2238073 -0.2049455 0.2124008 0.2325844 0.3271013 0.3295137 0.3393462 0.3547638 0.4044922 0.4076595 0.4340586 0.4533806 0.4616136 0.4662076 0.5373766 0.5765776 0.6134871 0.6171909 0.7572204 0.8621703 0.8820591 0.9329868 0.9579224 1.0438186 1.0541953 1.0629700 1.1123152 1.1179142 1.1498647 1.1892348 1.2084227 1.2152108 1.2230464 1.2811061 1.2831661 1.3092184 1.3302312 1.3995997 1.4805991 1.5658786 1.5928977 1.6027513 1.6216130 1.6433336 1.7084695 1.7158158 1.8122979 1.8715031 1.9037188 1.9635503 1.9907677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1052.737 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.54000 0.92000 5752 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847021 -3.3842162 -3.3808505 -3.3803715 -3.3762294 -3.3761253 -2.0034058 -2.0033229 -2.0031749 -2.0031720 -2.0029839 -2.0029439 -2.0022906 -2.0022797 -2.0021645 -2.0020749 -1.4541191 -0.4242943 -0.3752137 -0.3710570 -0.2237266 -0.2033362 0.2154606 0.2285418 0.3258241 0.3295675 0.3406316 0.3552836 0.4033242 0.4055810 0.4313212 0.4535983 0.4652218 0.4675774 0.5325095 0.5644863 0.6064403 0.6124590 0.7651987 0.8653158 0.8962255 0.9319531 0.9581727 1.0451482 1.0635616 1.0682203 1.1151366 1.1266669 1.1565308 1.1840672 1.2038168 1.2130350 1.2172552 1.2837556 1.2861915 1.3120767 1.3150849 1.4160895 1.5025089 1.5617056 1.5926108 1.5954694 1.6215956 1.6571721 1.7029472 1.7290612 1.8135717 1.8783304 1.8890239 1.9420962 1.9739831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.92000 5753 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849265 -3.3842392 -3.3808305 -3.3801527 -3.3762505 -3.3761031 -2.0033907 -2.0033231 -2.0031727 -2.0031664 -2.0029878 -2.0029394 -2.0023052 -2.0023045 -2.0021710 -2.0020810 -1.4539292 -0.4214200 -0.3790982 -0.3710860 -0.2234864 -0.2021801 0.2194578 0.2251839 0.3243823 0.3281424 0.3421431 0.3556069 0.4020833 0.4042235 0.4288479 0.4542525 0.4679683 0.4694084 0.5284321 0.5527983 0.5984906 0.6085510 0.7751743 0.8689647 0.9110481 0.9334210 0.9579569 1.0404170 1.0670713 1.0778273 1.1179885 1.1308559 1.1590247 1.1841196 1.1989256 1.2102345 1.2127059 1.2864430 1.2911770 1.2999371 1.3192991 1.4262043 1.5169195 1.5581919 1.5902283 1.5951807 1.6200402 1.6770392 1.7028844 1.7435905 1.8155982 1.8746213 1.8808732 1.9177656 1.9613278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1579.106 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.090 91.464 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.58000 0.92000 5754 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851157 -3.3842578 -3.3808140 -3.3799688 -3.3762676 -3.3760842 -2.0033724 -2.0033213 -2.0031760 -2.0031599 -2.0029935 -2.0029352 -2.0023258 -2.0023022 -2.0021729 -2.0020732 -1.4537707 -0.4181802 -0.3831251 -0.3711870 -0.2231632 -0.2013957 0.2224968 0.2240538 0.3227444 0.3257742 0.3437220 0.3557748 0.4009504 0.4034092 0.4266342 0.4553148 0.4693102 0.4719334 0.5254777 0.5421544 0.5904130 0.6053926 0.7861865 0.8719764 0.9233552 0.9402556 0.9578637 1.0323491 1.0708179 1.0837788 1.1125564 1.1370887 1.1574955 1.1880265 1.1966020 1.2078253 1.2097651 1.2855714 1.2902629 1.3005238 1.3272936 1.4267277 1.5203761 1.5603734 1.5908027 1.5961185 1.6296227 1.6779004 1.7226912 1.7558931 1.8182459 1.8642479 1.8752222 1.8958756 1.9541275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.7 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1257.728 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.9, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.60000 0.92000 5755 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852656 -3.3842733 -3.3808007 -3.3798224 -3.3762820 -3.3760692 -2.0033564 -2.0033204 -2.0031715 -2.0031562 -2.0029762 -2.0029384 -2.0023209 -2.0022959 -2.0021640 -2.0020761 -1.4536455 -0.4146726 -0.3872175 -0.3713167 -0.2228290 -0.2008973 0.2204555 0.2287721 0.3204319 0.3236589 0.3451197 0.3558465 0.4000568 0.4029472 0.4247075 0.4566659 0.4702024 0.4739791 0.5236887 0.5331573 0.5829645 0.6029443 0.7971493 0.8735021 0.9302781 0.9541362 0.9585887 1.0248254 1.0686294 1.0851789 1.1065722 1.1438121 1.1533624 1.1925009 1.1950136 1.2064001 1.2107824 1.2765140 1.2925534 1.3088678 1.3374938 1.4188310 1.5157110 1.5674764 1.5921451 1.5964001 1.6500181 1.6738671 1.7448484 1.7654630 1.8185923 1.8522538 1.8679073 1.8844624 1.9502333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.62000 0.92000 5756 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853750 -3.3842851 -3.3807913 -3.3797176 -3.3762922 -3.3760589 -2.0033655 -2.0033266 -2.0031774 -2.0031585 -2.0029936 -2.0029450 -2.0023426 -2.0023019 -2.0021680 -2.0020793 -1.4535550 -0.4110603 -0.3912327 -0.3714382 -0.2225452 -0.2006057 0.2190261 0.2329856 0.3175639 0.3224487 0.3461706 0.3558782 0.3994327 0.4027149 0.4231661 0.4580562 0.4708339 0.4753114 0.5223975 0.5267808 0.5768695 0.6011932 0.8068148 0.8734847 0.9340175 0.9604324 0.9707453 1.0195137 1.0568997 1.0874279 1.1004865 1.1475647 1.1537527 1.1907289 1.1956045 1.2052704 1.2153248 1.2687364 1.2942682 1.3177966 1.3483300 1.4070643 1.5073453 1.5764514 1.5930263 1.5968444 1.6657231 1.6794565 1.7605317 1.7737425 1.8085877 1.8361663 1.8703119 1.8864756 1.9460879 1.9854484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 834.770 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.64000 0.92000 5757 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854413 -3.3842917 -3.3807852 -3.3796532 -3.3762982 -3.3760516 -2.0033572 -2.0033125 -2.0031761 -2.0031521 -2.0029940 -2.0029448 -2.0023600 -2.0022872 -2.0021585 -2.0020692 -1.4535003 -0.4077425 -0.3947855 -0.3715226 -0.2223563 -0.2004572 0.2181831 0.2359631 0.3152716 0.3218246 0.3468074 0.3559031 0.3990698 0.4026308 0.4221565 0.4591566 0.4712222 0.4760176 0.5199631 0.5247081 0.5728050 0.6001419 0.8137006 0.8726811 0.9357282 0.9625009 0.9872211 1.0148339 1.0448894 1.0883036 1.0944754 1.1495383 1.1577563 1.1860188 1.1966835 1.2059762 1.2202017 1.2631872 1.2955209 1.3258461 1.3570507 1.3964850 1.4997664 1.5842289 1.5924758 1.5976679 1.6652875 1.7008144 1.7696085 1.7828405 1.7910861 1.8197067 1.8824309 1.8949617 1.9420896 1.9645126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 855.597 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.320 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.66000 0.92000 5758 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854635 -3.3842940 -3.3807833 -3.3796315 -3.3763000 -3.3760494 -2.0033541 -2.0033123 -2.0031699 -2.0031512 -2.0029934 -2.0029436 -2.0023597 -2.0022875 -2.0021581 -2.0020680 -1.4534820 -0.4060799 -0.3965254 -0.3715528 -0.2222902 -0.2004124 0.2179050 0.2370479 0.3144032 0.3216251 0.3470185 0.3559143 0.3989501 0.4026108 0.4217998 0.4595800 0.4713530 0.4762323 0.5186543 0.5245394 0.5713688 0.5997920 0.8162456 0.8722144 0.9361641 0.9633601 0.9984755 1.0084982 1.0404003 1.0865792 1.0934445 1.1504365 1.1599348 1.1837776 1.1967199 1.2064118 1.2222063 1.2610859 1.2958963 1.3293411 1.3604632 1.3919765 1.4967039 1.5885894 1.5906526 1.5980765 1.6647746 1.7115767 1.7766704 1.7767048 1.7902726 1.8099800 1.8902799 1.8991967 1.9460896 1.9480374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.30000 0.94000 5759 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840113 -3.3839497 -3.3810699 -3.3810072 -3.3765033 -3.3758706 -2.0033277 -2.0032758 -2.0031927 -2.0031764 -2.0031468 -2.0030595 -2.0023288 -2.0022474 -2.0021766 -2.0021244 -1.4575946 -0.4159254 -0.3842990 -0.3530765 -0.2541607 -0.2015566 0.2385186 0.2785754 0.3032892 0.3139054 0.3232676 0.3582901 0.3832027 0.4472050 0.4629394 0.4674203 0.4686878 0.4713995 0.5593159 0.6053898 0.6626143 0.6776550 0.7647650 0.8535704 0.8711409 0.9497170 0.9527006 0.9685135 1.0085346 1.0208323 1.0586030 1.0859742 1.0886343 1.1155829 1.1193377 1.2019713 1.2538406 1.2743948 1.2807077 1.2853905 1.3093420 1.3171815 1.4172763 1.5465636 1.5884770 1.6628399 1.6763353 1.6843961 1.7239277 1.7701329 1.8238492 1.8641213 1.9145781 1.9343450 1.9714544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.32000 0.94000 5760 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840146 -3.3836836 -3.3813380 -3.3810088 -3.3764741 -3.3758984 -2.0033277 -2.0032890 -2.0031994 -2.0031829 -2.0031451 -2.0030602 -2.0023327 -2.0022565 -2.0021840 -2.0021284 -1.4572876 -0.4195904 -0.3824885 -0.3529432 -0.2486638 -0.2046811 0.2360781 0.2818943 0.2981586 0.3149955 0.3243539 0.3564021 0.3869150 0.4455582 0.4623430 0.4639873 0.4647081 0.4692232 0.5565292 0.6109252 0.6567949 0.6742676 0.7673453 0.8524053 0.8782967 0.9415213 0.9526247 0.9703188 1.0083396 1.0223852 1.0613489 1.0750495 1.0987297 1.1191312 1.1312946 1.2060286 1.2468292 1.2757985 1.2853920 1.2873947 1.3147931 1.3215829 1.4366439 1.5360551 1.5684684 1.6647714 1.6735777 1.6955612 1.7342550 1.7640867 1.8349637 1.8685031 1.9119689 1.9454443 1.9700271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.34000 0.94000 5761 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840462 -3.3833714 -3.3816516 -3.3809818 -3.3764426 -3.3759284 -2.0033285 -2.0032905 -2.0032054 -2.0031847 -2.0031205 -2.0030372 -2.0023179 -2.0022603 -2.0021751 -2.0021239 -1.4569610 -0.4227559 -0.3806454 -0.3533729 -0.2430055 -0.2077444 0.2320504 0.2847987 0.2938618 0.3167038 0.3257514 0.3551685 0.3906503 0.4429349 0.4605382 0.4609733 0.4618616 0.4671032 0.5551263 0.6146202 0.6503947 0.6709670 0.7677034 0.8512964 0.8886680 0.9326563 0.9447464 0.9742847 1.0112558 1.0267918 1.0557346 1.0675896 1.1161764 1.1268923 1.1469274 1.2094133 1.2388694 1.2775485 1.2886239 1.2899730 1.3141924 1.3371694 1.4554355 1.5220735 1.5449777 1.6582113 1.6771834 1.7040647 1.7451186 1.7619338 1.8399127 1.8708826 1.9127041 1.9420050 1.9804322 1.9823636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.36000 0.94000 5762 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840802 -3.3830424 -3.3819835 -3.3809526 -3.3764093 -3.3759597 -2.0033246 -2.0032981 -2.0032032 -2.0031753 -2.0031028 -2.0030293 -2.0023182 -2.0022623 -2.0021750 -2.0021187 -1.4566206 -0.4253766 -0.3788294 -0.3543128 -0.2373484 -0.2106360 0.2272458 0.2809576 0.2964307 0.3189673 0.3272948 0.3543683 0.3942798 0.4391577 0.4574671 0.4588651 0.4601741 0.4650194 0.5548152 0.6162570 0.6439747 0.6674574 0.7662236 0.8494555 0.8994818 0.9267294 0.9367387 0.9759119 1.0140894 1.0291650 1.0501050 1.0702079 1.1293872 1.1436507 1.1613825 1.2121832 1.2299381 1.2788255 1.2904525 1.2935845 1.3150964 1.3550902 1.4694729 1.5084518 1.5223424 1.6521157 1.6777168 1.7033279 1.7546785 1.7688278 1.8378744 1.8616079 1.9140224 1.9474216 1.9731396 1.9929845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.38000 0.94000 5763 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841159 -3.3827029 -3.3823278 -3.3809223 -3.3763753 -3.3759917 -2.0033185 -2.0033101 -2.0031985 -2.0031821 -2.0030871 -2.0030344 -2.0023205 -2.0022710 -2.0021705 -2.0021109 -1.4562721 -0.4274194 -0.3770989 -0.3557119 -0.2318547 -0.2132489 0.2223247 0.2737772 0.3022006 0.3217262 0.3288221 0.3538442 0.3976349 0.4345697 0.4547622 0.4562240 0.4594186 0.4630953 0.5550745 0.6158623 0.6380218 0.6632111 0.7636378 0.8467612 0.9026188 0.9254720 0.9368311 0.9753369 1.0146765 1.0323653 1.0466233 1.0809184 1.1399132 1.1626916 1.1749974 1.2142507 1.2209651 1.2796149 1.2917098 1.2978618 1.3178369 1.3739606 1.4664815 1.4985458 1.5126954 1.6480441 1.6733257 1.6964358 1.7653093 1.7760942 1.8311324 1.8403899 1.9199095 1.9636457 1.9710634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.40000 0.94000 5764 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841520 -3.3826768 -3.3823583 -3.3808908 -3.3763404 -3.3760245 -2.0033192 -2.0033115 -2.0031949 -2.0031844 -2.0030560 -2.0030219 -2.0023188 -2.0022710 -2.0021679 -2.0021034 -1.4559212 -0.4288622 -0.3755077 -0.3575231 -0.2267045 -0.2154626 0.2177693 0.2661258 0.3081185 0.3248958 0.3301802 0.3535487 0.4005076 0.4296584 0.4522317 0.4535469 0.4589075 0.4617930 0.5551941 0.6136571 0.6329683 0.6576412 0.7606111 0.8443672 0.8948950 0.9283136 0.9463855 0.9751413 1.0162483 1.0342617 1.0493829 1.0940809 1.1487377 1.1769419 1.1900560 1.2132275 1.2165787 1.2799425 1.2930968 1.3023196 1.3228458 1.3918728 1.4486169 1.4861271 1.5241114 1.6467406 1.6633699 1.6901496 1.7711106 1.7749022 1.8192309 1.8272489 1.9289904 1.9668141 1.9868271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 824.152 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.94000 5765 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841883 -3.3830267 -3.3820139 -3.3808598 -3.3763057 -3.3760574 -2.0033249 -2.0033150 -2.0031947 -2.0031862 -2.0030471 -2.0030211 -2.0023197 -2.0022737 -2.0021693 -2.0020999 -1.4555735 -0.4296946 -0.3741010 -0.3597059 -0.2222513 -0.2169883 0.2139361 0.2585741 0.3135224 0.3282487 0.3312684 0.3535000 0.4026676 0.4247842 0.4488180 0.4523848 0.4577049 0.4617548 0.5544320 0.6098568 0.6290831 0.6504329 0.7576788 0.8438687 0.8845810 0.9328923 0.9519309 0.9830137 1.0201138 1.0343058 1.0584128 1.1071280 1.1528239 1.1857742 1.2040462 1.2098239 1.2181380 1.2799182 1.2940118 1.3058590 1.3305981 1.4053835 1.4270378 1.4848838 1.5372228 1.6484149 1.6507480 1.6847331 1.7529252 1.7703850 1.8187103 1.8229434 1.9384553 1.9648602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.44000 0.94000 5766 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842240 -3.3833714 -3.3816743 -3.3808292 -3.3762716 -3.3760894 -2.0033261 -2.0033149 -2.0031901 -2.0031766 -2.0030364 -2.0030186 -2.0023074 -2.0022723 -2.0021664 -2.0020954 -1.4552346 -0.4299160 -0.3729112 -0.3622238 -0.2202806 -0.2161072 0.2110879 0.2513695 0.3182225 0.3307551 0.3326852 0.3537579 0.4039511 0.4201806 0.4450381 0.4526377 0.4561569 0.4625114 0.5522931 0.6045321 0.6262145 0.6418436 0.7554060 0.8462791 0.8757220 0.9361791 0.9516373 0.9995868 1.0252623 1.0366069 1.0702184 1.1193543 1.1497133 1.1914866 1.2077444 1.2177343 1.2197596 1.2798329 1.2941050 1.3071741 1.3414471 1.4047108 1.4153799 1.4983939 1.5481075 1.6371621 1.6545740 1.6787609 1.7241757 1.7602651 1.8205582 1.8288169 1.9427182 1.9660166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.46000 0.94000 5767 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842583 -3.3837048 -3.3813461 -3.3807986 -3.3762379 -3.3761207 -2.0033257 -2.0033136 -2.0031789 -2.0031761 -2.0030099 -2.0029960 -2.0023044 -2.0022716 -2.0021573 -2.0020818 -1.4549094 -0.4295358 -0.3719557 -0.3650443 -0.2207749 -0.2129028 0.2094084 0.2446633 0.3222121 0.3310346 0.3353812 0.3543461 0.4043529 0.4159923 0.4412616 0.4541396 0.4547083 0.4635742 0.5487162 0.5975478 0.6236339 0.6327098 0.7545314 0.8517432 0.8698676 0.9358194 0.9517776 1.0187377 1.0310384 1.0424105 1.0835759 1.1306349 1.1411852 1.1948862 1.2100093 1.2196260 1.2256370 1.2802881 1.2918016 1.3070582 1.3547816 1.3837273 1.4281390 1.5219468 1.5560573 1.6252413 1.6621967 1.6723834 1.6954573 1.7471719 1.8192108 1.8411487 1.9367434 1.9729721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.48000 0.94000 5768 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842912 -3.3840232 -3.3810347 -3.3807705 -3.3762062 -3.3761505 -2.0033413 -2.0033158 -2.0031812 -2.0031746 -2.0030019 -2.0029975 -2.0023021 -2.0022764 -2.0021579 -2.0020778 -1.4546029 -0.4285743 -0.3712356 -0.3681389 -0.2213230 -0.2098480 0.2090033 0.2385568 0.3254893 0.3304121 0.3377880 0.3551765 0.4040407 0.4123266 0.4376514 0.4535296 0.4566515 0.4647401 0.5440405 0.5887213 0.6203014 0.6241041 0.7559099 0.8591635 0.8682665 0.9331265 0.9524795 1.0374544 1.0378323 1.0506550 1.0976172 1.1300431 1.1409828 1.1955576 1.2113155 1.2185931 1.2274120 1.2813784 1.2874143 1.3079887 1.3562367 1.3778130 1.4465289 1.5501630 1.5613065 1.6150601 1.6556663 1.6665626 1.6834772 1.7335325 1.8181199 1.8534838 1.9245904 1.9779937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.94000 5769 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843215 -3.3843209 -3.3807450 -3.3807438 -3.3761782 -3.3761769 -2.0033664 -2.0033157 -2.0031766 -2.0031737 -2.0029814 -2.0029573 -2.0023078 -2.0022935 -2.0021540 -2.0020755 -1.4543194 -0.4270607 -0.3714785 -0.3707358 -0.2216001 -0.2073177 0.2098967 0.2331147 0.3278675 0.3293624 0.3395644 0.3561226 0.4032890 0.4092533 0.4343087 0.4527244 0.4598552 0.4659241 0.5388003 0.5781930 0.6154178 0.6168133 0.7601654 0.8638309 0.8749087 0.9303808 0.9524447 1.0452896 1.0539966 1.0596211 1.1112301 1.1207504 1.1497399 1.1930266 1.2104030 1.2160179 1.2246191 1.2834828 1.2849049 1.3106088 1.3381803 1.3944741 1.4689995 1.5644547 1.5790669 1.6071831 1.6350361 1.6556406 1.6962270 1.7209190 1.8174235 1.8648721 1.9095770 1.9736854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.94000 5770 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845925 -3.3843497 -3.3807197 -3.3804805 -3.3762035 -3.3761503 -2.0033864 -2.0033176 -2.0031743 -2.0031719 -2.0029895 -2.0029604 -2.0023054 -2.0022996 -2.0021577 -2.0020770 -1.4540628 -0.4250347 -0.3750344 -0.3704284 -0.2216136 -0.2053405 0.2120234 0.2283787 0.3277581 0.3293198 0.3409520 0.3570291 0.4023498 0.4068243 0.4312699 0.4523791 0.4633578 0.4670674 0.5335431 0.5666000 0.6088342 0.6110152 0.7673179 0.8666784 0.8876364 0.9287318 0.9516428 1.0514870 1.0659446 1.0674573 1.1169175 1.1226857 1.1564756 1.1877101 1.2066102 1.2136103 1.2193081 1.2843630 1.2878616 1.3145201 1.3207145 1.4121050 1.4925040 1.5658928 1.5945370 1.6067784 1.6205663 1.6505127 1.7068938 1.7150821 1.8170788 1.8740651 1.8931330 1.9583492 1.9905400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 776.375 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.54000 0.94000 5771 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848341 -3.3843739 -3.3806984 -3.3802452 -3.3762257 -3.3761273 -2.0034102 -2.0033207 -2.0031733 -2.0031671 -2.0029779 -2.0029401 -2.0022933 -2.0022861 -2.0021685 -2.0020736 -1.4538364 -0.4225456 -0.3787739 -0.3702757 -0.2214251 -0.2038736 0.2152194 0.2243641 0.3262468 0.3290094 0.3423630 0.3577800 0.4013960 0.4050390 0.4285422 0.4525662 0.4667132 0.4682139 0.5287589 0.5547875 0.6012082 0.6063266 0.7767815 0.8701144 0.9024211 0.9290046 0.9505459 1.0513056 1.0701662 1.0784992 1.1208444 1.1279163 1.1602158 1.1845228 1.2014708 1.2113504 1.2142220 1.2865941 1.2922734 1.3060391 1.3207836 1.4260731 1.5128397 1.5657814 1.5892747 1.6031404 1.6253480 1.6613466 1.7009504 1.7294750 1.8170520 1.8776099 1.8800647 1.9364906 1.9761692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1190.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.56000 0.94000 5772 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850414 -3.3843954 -3.3806807 -3.3800449 -3.3762452 -3.3761070 -2.0033983 -2.0033321 -2.0031776 -2.0031683 -2.0029842 -2.0029403 -2.0023397 -2.0023125 -2.0021788 -2.0020816 -1.4536434 -0.4196549 -0.3826578 -0.3702351 -0.2211116 -0.2028439 0.2192059 0.2210705 0.3246408 0.3273220 0.3439302 0.3583139 0.4005268 0.4038385 0.4261162 0.4533109 0.4685750 0.4703295 0.5248365 0.5435133 0.5932183 0.6026005 0.7875799 0.8736514 0.9170617 0.9326869 0.9497268 1.0434882 1.0749837 1.0870466 1.1172908 1.1352649 1.1598693 1.1866781 1.1974017 1.2083325 1.2109540 1.2882452 1.2901998 1.3026494 1.3290301 1.4324749 1.5245235 1.5658175 1.5850420 1.6007599 1.6308819 1.6754703 1.7054706 1.7442854 1.8172549 1.8653360 1.8798316 1.9133482 1.9655877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.58000 0.94000 5773 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852113 -3.3844123 -3.3806656 -3.3798782 -3.3762609 -3.3760901 -2.0033640 -2.0033245 -2.0031739 -2.0031605 -2.0029723 -2.0029325 -2.0023311 -2.0022913 -2.0021717 -2.0020779 -1.4534860 -0.4164406 -0.3866296 -0.3702639 -0.2207504 -0.2021634 0.2184760 0.2235910 0.3228543 0.3249647 0.3454852 0.3586490 0.3998072 0.4031306 0.4240062 0.4545936 0.4692384 0.4728344 0.5220024 0.5334515 0.5856195 0.5997137 0.7985794 0.8766409 0.9264736 0.9438574 0.9498726 1.0335490 1.0756111 1.0919642 1.1090603 1.1447919 1.1566172 1.1916008 1.1959515 1.2072170 1.2092489 1.2791203 1.2921779 1.3103747 1.3399465 1.4299269 1.5253210 1.5686668 1.5840203 1.6007724 1.6453657 1.6742550 1.7277910 1.7573050 1.8170244 1.8562567 1.8747143 1.8939433 1.9592991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1939.305 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.60000 0.94000 5774 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853408 -3.3844255 -3.3806535 -3.3797519 -3.3762729 -3.3760769 -2.0033575 -2.0033242 -2.0031676 -2.0031554 -2.0029643 -2.0029343 -2.0023196 -2.0022920 -2.0021576 -2.0020745 -1.4533663 -0.4130155 -0.3906000 -0.3703235 -0.2204123 -0.2017446 0.2165663 0.2278215 0.3204259 0.3231734 0.3468127 0.3588271 0.3992668 0.4027686 0.4222664 0.4562504 0.4695181 0.4747181 0.5201138 0.5253300 0.5791103 0.5975879 0.8085396 0.8788089 0.9304408 0.9514510 0.9610067 1.0247937 1.0652798 1.0945845 1.1045356 1.1509914 1.1562046 1.1933812 1.1964362 1.2074846 1.2100331 1.2703969 1.2944077 1.3196356 1.3524439 1.4209230 1.5185645 1.5728839 1.5857343 1.6015599 1.6665643 1.6706026 1.7504174 1.7684404 1.8132141 1.8463781 1.8702261 1.8846736 1.9546543 1.9890001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.62000 0.94000 5775 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854293 -3.3844353 -3.3806462 -3.3796683 -3.3762812 -3.3760684 -2.0033718 -2.0033236 -2.0031760 -2.0031581 -2.0029881 -2.0029436 -2.0023623 -2.0022951 -2.0021675 -2.0020781 -1.4532858 -0.4095989 -0.3943692 -0.3703821 -0.2201543 -0.2015128 0.2153092 0.2312406 0.3179204 0.3221891 0.3477634 0.3589038 0.3989098 0.4026158 0.4209915 0.4579357 0.4694793 0.4758951 0.5176949 0.5209575 0.5742876 0.5961811 0.8161870 0.8801901 0.9320188 0.9539495 0.9795101 1.0183340 1.0490232 1.0945437 1.1019638 1.1537132 1.1604704 1.1884801 1.1990877 1.2067484 1.2142270 1.2632456 1.2956515 1.3285927 1.3641073 1.4099151 1.5095311 1.5752890 1.5898561 1.6020903 1.6662914 1.6903576 1.7662951 1.7788947 1.8019209 1.8321370 1.8746537 1.8877873 1.9474704 1.9681410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.64000 0.94000 5776 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854738 -3.3844399 -3.3806422 -3.3796249 -3.3762852 -3.3760634 -2.0033598 -2.0033172 -2.0031772 -2.0031526 -2.0029882 -2.0029432 -2.0023623 -2.0022873 -2.0021560 -2.0020689 -1.4532452 -0.4068832 -0.3972571 -0.3704171 -0.2200153 -0.2014114 0.2146875 0.2331773 0.3163894 0.3217311 0.3482566 0.3589343 0.3987359 0.4025730 0.4203182 0.4590865 0.4693164 0.4764505 0.5150189 0.5202216 0.5717095 0.5954820 0.8203733 0.8808865 0.9324442 0.9556978 0.9970306 1.0120617 1.0356294 1.0913255 1.1024804 1.1563522 1.1638268 1.1844437 1.1998858 1.2071739 1.2176562 1.2591403 1.2964306 1.3350444 1.3715138 1.4021450 1.5032330 1.5761548 1.5935626 1.6019894 1.6645515 1.7069998 1.7754395 1.7875237 1.7895879 1.8190429 1.8830866 1.8980453 1.9350971 1.9551640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.118 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.28000 0.96000 5777 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841327 -3.3840754 -3.3809430 -3.3808857 -3.3765309 -3.3758447 -2.0033261 -2.0032710 -2.0031923 -2.0031774 -2.0031582 -2.0030886 -2.0023528 -2.0023105 -2.0021950 -2.0021464 -1.4578952 -0.4119069 -0.3860413 -0.3535159 -0.2595732 -0.1985038 0.2389360 0.2772512 0.3071590 0.3132062 0.3231117 0.3605510 0.3795957 0.4485787 0.4629109 0.4708035 0.4728569 0.4737821 0.5630935 0.5991613 0.6678537 0.6816017 0.7600292 0.8558859 0.8660290 0.9461070 0.9559926 0.9714163 1.0100120 1.0229074 1.0483502 1.0858675 1.0941347 1.1004648 1.1245820 1.1965248 1.2572629 1.2720583 1.2747932 1.2829267 1.3015791 1.3201130 1.3989231 1.5551562 1.6054587 1.6583172 1.6729389 1.6800725 1.7145925 1.7744386 1.8086892 1.8607876 1.9177186 1.9232241 1.9732722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.30000 0.96000 5778 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841358 -3.3838196 -3.3811989 -3.3808858 -3.3765022 -3.3758712 -2.0033268 -2.0032778 -2.0031923 -2.0031819 -2.0031514 -2.0030598 -2.0023368 -2.0022862 -2.0021847 -2.0021340 -1.4575765 -0.4158545 -0.3841915 -0.3533743 -0.2540420 -0.2015413 0.2381823 0.2791608 0.3025732 0.3141865 0.3229530 0.3587573 0.3831874 0.4470177 0.4627276 0.4674032 0.4687158 0.4714048 0.5593901 0.6046318 0.6616771 0.6779069 0.7652107 0.8555423 0.8714159 0.9476394 0.9496126 0.9721185 1.0103577 1.0212314 1.0522269 1.0820162 1.0929056 1.1173666 1.1232677 1.2015217 1.2538736 1.2746270 1.2801381 1.2854774 1.3099310 1.3177304 1.4170378 1.5456724 1.5851163 1.6659536 1.6745335 1.6897807 1.7256334 1.7672930 1.8240269 1.8656229 1.9140029 1.9283696 1.9729090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 665.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.32000 0.96000 5779 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841667 -3.3835166 -3.3815039 -3.3808601 -3.3764719 -3.3759003 -2.0033261 -2.0032904 -2.0031985 -2.0031838 -2.0031422 -2.0030589 -2.0023224 -2.0022916 -2.0021816 -2.0021317 -1.4572336 -0.4193441 -0.3822679 -0.3538025 -0.2482709 -0.2045817 0.2351234 0.2831550 0.2962103 0.3157957 0.3238669 0.3576030 0.3868340 0.4446735 0.4617923 0.4639877 0.4653531 0.4690302 0.5570901 0.6084681 0.6547798 0.6743125 0.7682296 0.8553740 0.8805108 0.9383319 0.9436270 0.9751487 1.0133138 1.0235997 1.0485487 1.0714602 1.1093875 1.1277160 1.1353406 1.2053141 1.2468424 1.2766235 1.2849559 1.2878344 1.3165549 1.3225397 1.4358089 1.5312830 1.5599518 1.6632926 1.6788424 1.7049707 1.7402976 1.7574343 1.8361653 1.8732485 1.9082209 1.9313031 1.9782711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.34000 0.96000 5780 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842002 -3.3831951 -3.3818282 -3.3808312 -3.3764392 -3.3759304 -2.0033208 -2.0032936 -2.0031891 -2.0031706 -2.0031172 -2.0030335 -2.0023231 -2.0022948 -2.0021712 -2.0021228 -1.4568724 -0.4223225 -0.3803287 -0.3547423 -0.2424194 -0.2075158 0.2306083 0.2856271 0.2917410 0.3179583 0.3253902 0.3568131 0.3904458 0.4412900 0.4600482 0.4607203 0.4632152 0.4666152 0.5560229 0.6104490 0.6478046 0.6706190 0.7689186 0.8542586 0.8923374 0.9308479 0.9350964 0.9763623 1.0146044 1.0258929 1.0444364 1.0712509 1.1285834 1.1358792 1.1525344 1.2083744 1.2388717 1.2786514 1.2885130 1.2907978 1.3171671 1.3382548 1.4538791 1.5141760 1.5343960 1.6579371 1.6827563 1.7120066 1.7480631 1.7613994 1.8415744 1.8766520 1.9072042 1.9337167 1.9804963 1.9858099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.36000 0.96000 5781 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842353 -3.3828600 -3.3821670 -3.3808013 -3.3764055 -3.3759622 -2.0033131 -2.0033022 -2.0031883 -2.0031713 -2.0030920 -2.0030220 -2.0023229 -2.0022965 -2.0021687 -2.0021139 -1.4564989 -0.4247502 -0.3784338 -0.3561368 -0.2366428 -0.2102437 0.2255100 0.2788476 0.2966715 0.3206070 0.3271916 0.3561898 0.3938848 0.4370046 0.4573944 0.4579134 0.4622285 0.4641783 0.5557865 0.6105480 0.6412459 0.6664124 0.7678454 0.8514400 0.9024250 0.9279899 0.9290566 0.9750797 1.0130493 1.0265584 1.0443819 1.0810607 1.1420570 1.1505363 1.1689483 1.2111719 1.2300798 1.2802119 1.2904297 1.2951681 1.3192239 1.3561284 1.4667705 1.4989453 1.5108180 1.6536044 1.6836579 1.7036083 1.7571757 1.7752224 1.8396553 1.8651888 1.9106683 1.9460930 1.9724092 1.9932265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.38000 0.96000 5782 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842721 -3.3825177 -3.3825148 -3.3807702 -3.3763709 -3.3759947 -2.0033150 -2.0033119 -2.0031869 -2.0031839 -2.0030718 -2.0030263 -2.0023255 -2.0023047 -2.0021704 -2.0021107 -1.4561193 -0.4266002 -0.3766403 -0.3579344 -0.2310882 -0.2126753 0.2204702 0.2705873 0.3030018 0.3236718 0.3290275 0.3556567 0.3969767 0.4322255 0.4541076 0.4556257 0.4617079 0.4621454 0.5557626 0.6089202 0.6355333 0.6611228 0.7657383 0.8477686 0.9003442 0.9300669 0.9343317 0.9727658 1.0130504 1.0259281 1.0496504 1.0947360 1.1512434 1.1664319 1.1851714 1.2134042 1.2211991 1.2812129 1.2918674 1.3002655 1.3233668 1.3749956 1.4592920 1.4900210 1.5027716 1.6511145 1.6783375 1.6929248 1.7685747 1.7833459 1.8349604 1.8423654 1.9197921 1.9650889 1.9692206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.40000 0.96000 5783 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843085 -3.3828655 -3.3821726 -3.3807387 -3.3763361 -3.3760276 -2.0033214 -2.0033140 -2.0031886 -2.0031831 -2.0030573 -2.0030220 -2.0023227 -2.0022878 -2.0021696 -2.0021031 -1.4557399 -0.4278554 -0.3749995 -0.3600895 -0.2258997 -0.2147287 0.2159398 0.2623486 0.3090595 0.3270396 0.3306971 0.3552498 0.3995254 0.4273372 0.4503992 0.4540712 0.4593970 0.4625254 0.5552098 0.6057994 0.6309756 0.6542786 0.7632226 0.8452058 0.8909141 0.9339035 0.9430012 0.9757135 1.0158844 1.0265254 1.0581901 1.1087614 1.1579323 1.1783839 1.2007744 1.2134731 1.2160472 1.2818544 1.2929931 1.3052089 1.3300192 1.3926640 1.4386722 1.4790716 1.5157801 1.6510831 1.6642538 1.6886715 1.7710675 1.7820809 1.8237257 1.8322311 1.9317952 1.9655809 1.9836567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.42000 0.96000 5784 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843447 -3.3832137 -3.3818301 -3.3807075 -3.3763015 -3.3760601 -2.0033254 -2.0033146 -2.0031836 -2.0031799 -2.0030421 -2.0030166 -2.0023141 -2.0022706 -2.0021670 -2.0020947 -1.4553665 -0.4285099 -0.3735529 -0.3625623 -0.2212690 -0.2162778 0.2122441 0.2544294 0.3144871 0.3303828 0.3321043 0.3550960 0.4013310 0.4226091 0.4464315 0.4535331 0.4571896 0.4632690 0.5535083 0.6013545 0.6275558 0.6458104 0.7609111 0.8453236 0.8815825 0.9360093 0.9454842 0.9892794 1.0206951 1.0302862 1.0687004 1.1218035 1.1592164 1.1867688 1.2093072 1.2143045 1.2178943 1.2822119 1.2936545 1.3085457 1.3396537 1.4066235 1.4159233 1.4814632 1.5290701 1.6485653 1.6540373 1.6855275 1.7529107 1.7735857 1.8236006 1.8307307 1.9439769 1.9609829 1.9993549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1079.731 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.44000 0.96000 5785 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843800 -3.3835540 -3.3814958 -3.3806775 -3.3762677 -3.3760917 -2.0033284 -2.0033166 -2.0031791 -2.0031775 -2.0030309 -2.0030042 -2.0023064 -2.0022708 -2.0021613 -2.0020901 -1.4550051 -0.4285682 -0.3723289 -0.3653178 -0.2185195 -0.2160667 0.2096163 0.2469949 0.3191693 0.3320761 0.3343825 0.3553463 0.4022879 0.4182222 0.4424081 0.4541362 0.4551842 0.4642028 0.5503948 0.5955837 0.6247387 0.6362194 0.7595585 0.8487689 0.8745381 0.9340751 0.9464403 1.0083192 1.0275149 1.0370336 1.0807090 1.1334486 1.1537175 1.1922914 1.2092104 1.2188649 1.2235911 1.2827153 1.2928041 1.3094334 1.3521959 1.3930832 1.4194582 1.4980401 1.5402592 1.6339820 1.6602389 1.6814651 1.7248110 1.7604435 1.8288212 1.8339162 1.9443785 1.9649658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.359 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.46000 0.96000 5786 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844139 -3.3838801 -3.3811756 -3.3806480 -3.3762351 -3.3761222 -2.0033282 -2.0033163 -2.0031784 -2.0031749 -2.0029968 -2.0029856 -2.0023016 -2.0022655 -2.0021549 -2.0020765 -1.4546609 -0.4280443 -0.3713405 -0.3683254 -0.2188944 -0.2129172 0.2082099 0.2401565 0.3230915 0.3320247 0.3372226 0.3560603 0.4024544 0.4143062 0.4385054 0.4534600 0.4558438 0.4652283 0.5460309 0.5882928 0.6215762 0.6264781 0.7600895 0.8554053 0.8705546 0.9305130 0.9466248 1.0283600 1.0366812 1.0456445 1.0938255 1.1422475 1.1451360 1.1953211 1.2103155 1.2191294 1.2274718 1.2839052 1.2895556 1.3100248 1.3621611 1.3767437 1.4358250 1.5233597 1.5488817 1.6213218 1.6685416 1.6766732 1.6960465 1.7456333 1.8267833 1.8460683 1.9326437 1.9750959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2077.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.48000 0.96000 5787 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844456 -3.3841900 -3.3808741 -3.3806209 -3.3762046 -3.3761510 -2.0033592 -2.0033176 -2.0031795 -2.0031760 -2.0029912 -2.0029622 -2.0022973 -2.0022685 -2.0021550 -2.0020646 -1.4543391 -0.4269626 -0.3715574 -0.3705844 -0.2192979 -0.2099828 0.2080966 0.2339901 0.3261939 0.3311925 0.3395385 0.3571488 0.4020205 0.4109603 0.4348429 0.4520974 0.4584170 0.4662672 0.5408487 0.5792703 0.6171761 0.6176533 0.7633096 0.8638328 0.8705667 0.9273756 0.9456400 1.0437895 1.0507573 1.0552081 1.1072199 1.1319515 1.1526332 1.1951836 1.2106096 1.2175225 1.2257768 1.2856744 1.2864830 1.3120828 1.3465375 1.3892139 1.4567682 1.5526523 1.5551559 1.6108502 1.6627053 1.6704372 1.6857431 1.7308321 1.8244996 1.8579362 1.9171185 1.9788681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 769.545 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.447 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 0.96000 5788 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844749 -3.3844746 -3.3805968 -3.3805956 -3.3761774 -3.3761763 -2.0033697 -2.0033200 -2.0031748 -2.0031718 -2.0029761 -2.0029481 -2.0023069 -2.0022932 -2.0021523 -2.0020734 -1.4540442 -0.4253564 -0.3749856 -0.3700436 -0.2194246 -0.2076141 0.2092627 0.2285443 0.3282791 0.3298420 0.3413118 0.3584140 0.4012567 0.4082582 0.4314960 0.4511926 0.4615580 0.4672551 0.5353637 0.5686801 0.6103451 0.6112423 0.7695038 0.8681510 0.8794739 0.9255031 0.9439307 1.0531207 1.0646995 1.0678469 1.1191323 1.1227627 1.1594856 1.1916021 1.2087535 1.2144767 1.2210936 1.2849876 1.2894660 1.3159926 1.3280564 1.4071211 1.4802817 1.5590469 1.5830916 1.6029085 1.6399765 1.6625591 1.6990778 1.7178203 1.8225132 1.8683771 1.9001531 1.9714898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1640.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 0.96000 5789 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847320 -3.3845015 -3.3805731 -3.3803465 -3.3762012 -3.3761512 -2.0033945 -2.0033215 -2.0031736 -2.0031661 -2.0029699 -2.0029313 -2.0022987 -2.0022806 -2.0021497 -2.0020713 -1.4537804 -0.4232690 -0.3785820 -0.3696883 -0.2193103 -0.2058039 0.2115977 0.2238492 0.3281970 0.3290318 0.3428314 0.3596390 0.4003769 0.4062414 0.4284909 0.4508425 0.4649215 0.4681325 0.5300545 0.5571767 0.6037946 0.6048390 0.7782726 0.8709426 0.8934389 0.9253690 0.9420677 1.0576352 1.0734996 1.0805902 1.1207446 1.1263622 1.1638332 1.1867067 1.2043944 1.2119941 1.2162073 1.2864053 1.2935761 1.3124179 1.3220923 1.4232595 1.5032497 1.5614886 1.5943733 1.6122797 1.6221296 1.6584959 1.7055245 1.7165729 1.8207583 1.8752506 1.8845098 1.9544944 1.9911198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1274.448 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 786.696 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.54000 0.96000 5790 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3845253 -3.3805534 -3.3801288 -3.3762225 -3.3761293 -2.0034175 -2.0033277 -2.0031767 -2.0031691 -2.0029671 -2.0029486 -2.0023144 -2.0023051 -2.0021501 -2.0020808 -1.4535511 -0.4207534 -0.3823148 -0.3694815 -0.2190282 -0.2044919 0.2148849 0.2199131 0.3264481 0.3282918 0.3443845 0.3606553 0.3995284 0.4048876 0.4258283 0.4511330 0.4680585 0.4689591 0.5253283 0.5456000 0.5960299 0.6003355 0.7886883 0.8742328 0.9089261 0.9274259 0.9406508 1.0538555 1.0804282 1.0892818 1.1225501 1.1299946 1.1642620 1.1860783 1.1995247 1.2093539 1.2126933 1.2888124 1.2924534 1.3058188 1.3303304 1.4341538 1.5214250 1.5625040 1.5890238 1.6088732 1.6327560 1.6649051 1.7006269 1.7319555 1.8191314 1.8670696 1.8821886 1.9329218 1.9789487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.56000 0.96000 5791 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851462 -3.3845445 -3.3805369 -3.3799452 -3.3762400 -3.3761110 -2.0033965 -2.0033354 -2.0031775 -2.0031645 -2.0029651 -2.0029409 -2.0023319 -2.0022983 -2.0021681 -2.0020800 -1.4533594 -0.4178746 -0.3861426 -0.3693828 -0.2186577 -0.2035934 0.2167231 0.2187994 0.3247062 0.3263621 0.3459889 0.3613969 0.3987962 0.4041113 0.4235051 0.4521259 0.4690427 0.4713159 0.5214953 0.5347333 0.5883470 0.5969394 0.7995456 0.8778322 0.9221600 0.9341125 0.9405196 1.0441897 1.0830447 1.0962536 1.1139772 1.1412801 1.1615565 1.1901784 1.1972117 1.2066570 1.2108296 1.2820566 1.2916836 1.3121543 1.3414692 1.4372394 1.5300230 1.5629720 1.5857041 1.6054259 1.6439742 1.6729602 1.7105343 1.7472550 1.8174005 1.8564587 1.8811354 1.9113373 1.9699915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 701.217 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 0.96000 5792 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852960 -3.3845595 -3.3805234 -3.3797982 -3.3762534 -3.3760958 -2.0033652 -2.0033207 -2.0031628 -2.0031569 -2.0029599 -2.0029251 -2.0023300 -2.0022871 -2.0021654 -2.0020751 -1.4532077 -0.4147179 -0.3900049 -0.3693532 -0.2182769 -0.2030174 0.2142838 0.2228592 0.3227654 0.3241507 0.3474744 0.3618653 0.3982183 0.4037744 0.4215546 0.4537950 0.4690590 0.4737082 0.5186761 0.5252974 0.5815071 0.5944167 0.8095479 0.8816132 0.9267870 0.9425888 0.9499465 1.0332230 1.0746024 1.1004775 1.1094256 1.1505373 1.1601202 1.1956621 1.1957503 1.2062502 1.2098299 1.2723551 1.2941366 1.3213541 1.3550202 1.4325230 1.5279988 1.5630261 1.5866596 1.6055041 1.6600425 1.6714822 1.7342941 1.7611660 1.8145951 1.8491678 1.8765632 1.8942445 1.9640892 1.9936738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.60000 0.96000 5793 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854054 -3.3845706 -3.3805140 -3.3796937 -3.3762635 -3.3760847 -2.0033691 -2.0033161 -2.0031692 -2.0031538 -2.0029654 -2.0029398 -2.0023661 -2.0022970 -2.0021678 -2.0020770 -1.4530980 -0.4114185 -0.3937901 -0.3693588 -0.2179533 -0.2026781 0.2125584 0.2264916 0.3203272 0.3227475 0.3486595 0.3621139 0.3978076 0.4036920 0.4200433 0.4559420 0.4685736 0.4754398 0.5162982 0.5184732 0.5760855 0.5926627 0.8174860 0.8853815 0.9276136 0.9461719 0.9692303 1.0236756 1.0571842 1.1001008 1.1102226 1.1547003 1.1645863 1.1915946 1.1998246 1.2083271 1.2090817 1.2640553 1.2958936 1.3310316 1.3690802 1.4230975 1.5195736 1.5626406 1.5907321 1.6063052 1.6675237 1.6807337 1.7570433 1.7736821 1.8086058 1.8408061 1.8736920 1.8866978 1.9566961 1.9720791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1586.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 0.96000 5794 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854724 -3.3845781 -3.3805086 -3.3796293 -3.3762697 -3.3760783 -2.0033609 -2.0033241 -2.0031792 -2.0031553 -2.0029848 -2.0029419 -2.0023724 -2.0022839 -2.0021745 -2.0020716 -1.4530316 -0.4083084 -0.3971837 -0.3693733 -0.2177383 -0.2025049 0.2115322 0.2290436 0.3183508 0.3219904 0.3494192 0.3622288 0.3975659 0.4037152 0.4190711 0.4580506 0.4677200 0.4764688 0.5124506 0.5166179 0.5725865 0.5916230 0.8225006 0.8884489 0.9275210 0.9491924 0.9892308 1.0167003 1.0380260 1.0967792 1.1121998 1.1584800 1.1692942 1.1865918 1.2021859 1.2079288 1.2121756 1.2581206 1.2968199 1.3394675 1.3804715 1.4138006 1.5107138 1.5622719 1.5951030 1.6065766 1.6652568 1.6985962 1.7726626 1.7853014 1.7988619 1.8296005 1.8769130 1.8916474 1.9367071 1.9622705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.64000 0.96000 5795 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854946 -3.3845804 -3.3805065 -3.3796081 -3.3762720 -3.3760755 -2.0033665 -2.0033124 -2.0031833 -2.0031529 -2.0029878 -2.0029424 -2.0023873 -2.0022823 -2.0021790 -2.0020695 -1.4530094 -0.4066728 -0.3989125 -0.3693799 -0.2176629 -0.2024528 0.2111916 0.2299688 0.3176057 0.3217431 0.3496791 0.3622597 0.3974871 0.4037349 0.4187384 0.4590525 0.4671963 0.4767967 0.5108413 0.5162993 0.5713779 0.5912790 0.8242015 0.8896812 0.9274083 0.9503050 1.0062752 1.0086053 1.0269085 1.0950231 1.1130821 1.1604697 1.1713231 1.1838057 1.2027358 1.2080492 1.2136669 1.2559241 1.2972973 1.3429641 1.3850201 1.4097229 1.5068989 1.5621343 1.5971015 1.6063558 1.6643979 1.7063450 1.7791933 1.7918234 1.7922290 1.8227023 1.8795017 1.9027478 1.9191592 1.9598762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.26000 0.98000 5796 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842461 -3.3841941 -3.3808202 -3.3807691 -3.3765564 -3.3758195 -2.0033168 -2.0032587 -2.0031775 -2.0031638 -2.0031547 -2.0030900 -2.0023494 -2.0023059 -2.0021918 -2.0021424 -1.4582024 -0.4076421 -0.3878041 -0.3539643 -0.2649519 -0.1955697 0.2374103 0.2777111 0.3092895 0.3126370 0.3251863 0.3627250 0.3761601 0.4499443 0.4625858 0.4740927 0.4765008 0.4769615 0.5678135 0.5931041 0.6733830 0.6857019 0.7532462 0.8578058 0.8620071 0.9377588 0.9610241 0.9735873 1.0125404 1.0233143 1.0429947 1.0847829 1.0853714 1.1034921 1.1312958 1.1916959 1.2560904 1.2633813 1.2774514 1.2808197 1.2969533 1.3240496 1.3828747 1.5616277 1.6191951 1.6525145 1.6598149 1.6813367 1.7065696 1.7758836 1.7921190 1.8609490 1.9080002 1.9361954 1.9723762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.28000 0.98000 5797 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842516 -3.3839506 -3.3810653 -3.3807682 -3.3765297 -3.3758455 -2.0033262 -2.0032712 -2.0031986 -2.0031805 -2.0031572 -2.0030883 -2.0023475 -2.0022815 -2.0021978 -2.0021337 -1.4578770 -0.4118367 -0.3859452 -0.3538222 -0.2594318 -0.1984822 0.2386830 0.2775235 0.3068020 0.3135074 0.3226017 0.3610383 0.3796046 0.4484484 0.4627328 0.4707779 0.4724535 0.4741649 0.5632713 0.5984450 0.6668705 0.6817326 0.7605928 0.8581067 0.8657645 0.9430811 0.9540712 0.9740711 1.0110564 1.0249551 1.0434520 1.0864750 1.0902470 1.1044981 1.1290059 1.1965058 1.2574778 1.2719775 1.2746797 1.2833804 1.3020877 1.3207239 1.3988257 1.5538403 1.5992547 1.6643123 1.6699973 1.6857866 1.7161953 1.7727546 1.8087420 1.8620278 1.9116440 1.9238018 1.9753107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.30000 0.98000 5798 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842803 -3.3836577 -3.3813605 -3.3807435 -3.3765004 -3.3758730 -2.0033186 -2.0032837 -2.0031889 -2.0031806 -2.0031449 -2.0030598 -2.0023360 -2.0022885 -2.0021820 -2.0021288 -1.4575223 -0.4156182 -0.3839730 -0.3542574 -0.2535998 -0.2014527 0.2372908 0.2799584 0.3011104 0.3150279 0.3222476 0.3599981 0.3831429 0.4463593 0.4622165 0.4673722 0.4686910 0.4716294 0.5600992 0.6023504 0.6594666 0.6778539 0.7663311 0.8587890 0.8731578 0.9402436 0.9440581 0.9766190 1.0134277 1.0254714 1.0416851 1.0769622 1.0993632 1.1241961 1.1326789 1.2008714 1.2536912 1.2752458 1.2791392 1.2859972 1.3112302 1.3194555 1.4162741 1.5404565 1.5733671 1.6660602 1.6782155 1.7013229 1.7323725 1.7616738 1.8254107 1.8694843 1.9098460 1.9153181 1.9816450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.32000 0.98000 5799 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843134 -3.3833449 -3.3816757 -3.3807159 -3.3764687 -3.3759026 -2.0033199 -2.0032931 -2.0031888 -2.0031716 -2.0031380 -2.0030549 -2.0023213 -2.0022924 -2.0021764 -2.0021273 -1.4571446 -0.4189267 -0.3819442 -0.3552065 -0.2476168 -0.2043752 0.2336253 0.2846294 0.2934140 0.3171012 0.3234427 0.3592731 0.3867073 0.4433556 0.4608886 0.4640202 0.4659164 0.4690635 0.5582250 0.6045887 0.6519249 0.6739459 0.7695839 0.8587309 0.8840110 0.9329235 0.9352157 0.9775545 1.0145308 1.0242206 1.0416613 1.0730765 1.1172299 1.1385480 1.1437565 1.2044296 1.2467374 1.2777403 1.2844602 1.2884925 1.3194386 1.3240548 1.4342603 1.5231080 1.5466822 1.6624841 1.6841711 1.7173130 1.7463002 1.7536252 1.8387373 1.8795493 1.9018762 1.9170912 1.9870473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 858.847 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.34000 0.98000 5800 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843483 -3.3830162 -3.3820083 -3.3806863 -3.3764354 -3.3759337 -2.0033208 -2.0032970 -2.0031880 -2.0031719 -2.0031150 -2.0030303 -2.0023237 -2.0022957 -2.0021719 -2.0021229 -1.4567501 -0.4217158 -0.3799181 -0.3566071 -0.2416376 -0.2071480 0.2287089 0.2841697 0.2912994 0.3196511 0.3253469 0.3586254 0.3901774 0.4394200 0.4586873 0.4609095 0.4641542 0.4665919 0.5573728 0.6051133 0.6447557 0.6697044 0.7705185 0.8564601 0.8969042 0.9247765 0.9303841 0.9755350 1.0121786 1.0209069 1.0457466 1.0810443 1.1361310 1.1459748 1.1623750 1.2074216 1.2387460 1.2800760 1.2883475 1.2919426 1.3209995 1.3396958 1.4514962 1.5036618 1.5209112 1.6587471 1.6875482 1.7161661 1.7470518 1.7722418 1.8446355 1.8819367 1.9003781 1.9254106 1.9803699 1.9924012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.36000 0.98000 5801 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843848 -3.3826772 -3.3823526 -3.3806556 -3.3764011 -3.3759660 -2.0033126 -2.0033092 -2.0031883 -2.0031846 -2.0030783 -2.0030247 -2.0023277 -2.0023026 -2.0021688 -2.0021131 -1.4563455 -0.4239523 -0.3779540 -0.3584024 -0.2358091 -0.2096803 0.2234173 0.2753416 0.2977804 0.3226112 0.3275301 0.3579470 0.3934129 0.4348453 0.4556486 0.4582469 0.4626344 0.4648113 0.5570346 0.6040339 0.6383738 0.6646227 0.7697923 0.8521255 0.9041312 0.9221655 0.9309250 0.9711320 1.0113536 1.0184196 1.0524323 1.0949946 1.1527990 1.1546914 1.1799957 1.2101904 1.2299942 1.2818582 1.2903126 1.2973510 1.3243879 1.3574632 1.4627999 1.4876195 1.4978343 1.6560161 1.6888528 1.6991114 1.7608075 1.7864592 1.8434698 1.8676200 1.9071399 1.9422098 1.9723024 1.9986960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.38000 0.98000 5802 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844216 -3.3827027 -3.3823326 -3.3806250 -3.3763663 -3.3759985 -2.0033173 -2.0033141 -2.0031882 -2.0031844 -2.0030690 -2.0030237 -2.0023257 -2.0023048 -2.0021704 -2.0021099 -1.4559374 -0.4256142 -0.3761073 -0.3605424 -0.2302664 -0.2118960 0.2183528 0.2664388 0.3043161 0.3259116 0.3297239 0.3572537 0.3962440 0.4300006 0.4519857 0.4562056 0.4604135 0.4644152 0.5565195 0.6015557 0.6331098 0.6581615 0.7680970 0.8478148 0.8971130 0.9307318 0.9347441 0.9693056 1.0137122 1.0190318 1.0606531 1.1102043 1.1608482 1.1685400 1.1962848 1.2125705 1.2214017 1.2831201 1.2917201 1.3034503 1.3300001 1.3761424 1.4500603 1.4799232 1.4935845 1.6549466 1.6778341 1.6914261 1.7726311 1.7908055 1.8420109 1.8447612 1.9194685 1.9595481 1.9698873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.40000 0.98000 5803 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844583 -3.3830531 -3.3819886 -3.3805943 -3.3763314 -3.3760313 -2.0033247 -2.0033178 -2.0031902 -2.0031838 -2.0030596 -2.0030218 -2.0023264 -2.0023063 -2.0021715 -2.0021062 -1.4555323 -0.4266898 -0.3744267 -0.3629835 -0.2251316 -0.2137359 0.2139287 0.2578282 0.3103801 0.3294107 0.3316741 0.3566817 0.3984799 0.4251873 0.4479445 0.4549803 0.4579659 0.4647457 0.5551364 0.5978806 0.6290590 0.6500154 0.7660957 0.8456774 0.8877063 0.9334466 0.9391481 0.9776086 1.0185667 1.0237917 1.0701031 1.1245353 1.1653407 1.1797380 1.2102271 1.2129669 1.2160597 1.2839428 1.2926603 1.3086990 1.3383708 1.3937238 1.4274064 1.4721984 1.5072984 1.6560531 1.6595935 1.6907256 1.7731150 1.7847954 1.8284241 1.8421510 1.9345593 1.9632681 1.9768040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.42000 0.98000 5804 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844942 -3.3833983 -3.3816493 -3.3805641 -3.3762971 -3.3760632 -2.0033271 -2.0033163 -2.0031810 -2.0031784 -2.0030362 -2.0030118 -2.0023129 -2.0022997 -2.0021651 -2.0020978 -1.4551365 -0.4271777 -0.3729497 -0.3656878 -0.2205168 -0.2151543 0.2104388 0.2496843 0.3157412 0.3326104 0.3333852 0.3564655 0.3999692 0.4206210 0.4437495 0.4547572 0.4556011 0.4654006 0.5524539 0.5931059 0.6258808 0.6403657 0.7645514 0.8468705 0.8798131 0.9307641 0.9408438 0.9945354 1.0263451 1.0317818 1.0806889 1.1372204 1.1643594 1.1878085 1.2097604 1.2173897 1.2208957 1.2846612 1.2927214 1.3115535 1.3496920 1.4037366 1.4090786 1.4789376 1.5203435 1.6426988 1.6599669 1.6891990 1.7542045 1.7728483 1.8297527 1.8410547 1.9497013 1.9565037 1.9906761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 952.824 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.44000 0.98000 5805 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845289 -3.3837327 -3.3813216 -3.3805343 -3.3762638 -3.3760943 -2.0033317 -2.0033173 -2.0031787 -2.0031765 -2.0029990 -2.0029857 -2.0023060 -2.0022850 -2.0021550 -2.0020830 -1.4547561 -0.4270876 -0.3717005 -0.3686220 -0.2168210 -0.2158195 0.2080860 0.2421260 0.3203083 0.3334480 0.3363902 0.3568449 0.4006632 0.4164520 0.4396002 0.4534407 0.4556028 0.4662126 0.5484436 0.5871241 0.6227612 0.6299276 0.7644199 0.8516400 0.8744234 0.9268663 0.9404255 1.0140821 1.0366475 1.0421510 1.0923997 1.1476984 1.1575720 1.1930267 1.2092421 1.2186875 1.2267685 1.2859810 1.2908190 1.3124807 1.3625513 1.3823758 1.4247458 1.4985158 1.5313869 1.6278824 1.6668244 1.6865265 1.7263914 1.7580824 1.8379154 1.8399779 1.9417089 1.9679214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.46000 0.98000 5806 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845616 -3.3840516 -3.3810102 -3.3805059 -3.3762324 -3.3761239 -2.0033493 -2.0033188 -2.0031840 -2.0031742 -2.0029876 -2.0029642 -2.0023045 -2.0022925 -2.0021549 -2.0020721 -1.4543968 -0.4264377 -0.3717584 -0.3706874 -0.2169246 -0.2129141 0.2069907 0.2352385 0.3240264 0.3330853 0.3392011 0.3578778 0.4006553 0.4128036 0.4356464 0.4515858 0.4574370 0.4670810 0.5434167 0.5796556 0.6187547 0.6197839 0.7666511 0.8596715 0.8717025 0.9236794 0.9385999 1.0326053 1.0491564 1.0540394 1.1048135 1.1453601 1.1579493 1.1954142 1.2095566 1.2182546 1.2268351 1.2874706 1.2879340 1.3139710 1.3553820 1.3843537 1.4442598 1.5254654 1.5400739 1.6154942 1.6760685 1.6826630 1.6976543 1.7422860 1.8340414 1.8513971 1.9262222 1.9787035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.48000 0.98000 5807 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845926 -3.3843491 -3.3807209 -3.3804799 -3.3762023 -3.3761515 -2.0033624 -2.0033217 -2.0031752 -2.0031742 -2.0029864 -2.0029539 -2.0023162 -2.0023137 -2.0021578 -2.0020780 -1.4540638 -0.4252566 -0.3750693 -0.3699044 -0.2171780 -0.2101408 0.2071889 0.2290803 0.3267859 0.3319269 0.3414686 0.3593929 0.4001599 0.4097822 0.4319961 0.4501431 0.4600201 0.4679293 0.5378375 0.5704644 0.6109560 0.6133084 0.7717917 0.8691630 0.8726441 0.9219424 0.9360887 1.0468948 1.0645180 1.0663736 1.1168583 1.1338506 1.1646490 1.1942552 1.2091963 1.2157142 1.2227458 1.2855627 1.2909557 1.3173869 1.3360763 1.4015221 1.4670806 1.5462418 1.5559927 1.6059000 1.6685282 1.6771754 1.6901760 1.7271636 1.8300841 1.8622456 1.9089347 1.9799747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 630.865 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.344 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.50000 0.98000 5808 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846209 -3.3846207 -3.3804562 -3.3804551 -3.3761765 -3.3761758 -2.0033781 -2.0033236 -2.0031742 -2.0031651 -2.0029477 -2.0029271 -2.0022864 -2.0022751 -2.0021395 -2.0020712 -1.4537619 -0.4235812 -0.3785285 -0.3693311 -0.2171580 -0.2079607 0.2086247 0.2236912 0.3283602 0.3302632 0.3433084 0.3610898 0.3994181 0.4074720 0.4287046 0.4492289 0.4630802 0.4686829 0.5321677 0.5597707 0.6039392 0.6065000 0.7796922 0.8716364 0.8846815 0.9220166 0.9334779 1.0561172 1.0770221 1.0815244 1.1247099 1.1260754 1.1693757 1.1898534 1.2070439 1.2128090 1.2178614 1.2861718 1.2952350 1.3193517 1.3231657 1.4186557 1.4909193 1.5502529 1.5875590 1.5992266 1.6447230 1.6709844 1.7042683 1.7145339 1.8264685 1.8707560 1.8922088 1.9699531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.52000 0.98000 5809 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848631 -3.3846457 -3.3804345 -3.3802217 -3.3761989 -3.3761523 -2.0034131 -2.0033345 -2.0031726 -2.0031708 -2.0029496 -2.0029315 -2.0022863 -2.0022838 -2.0021391 -2.0020683 -1.4534952 -0.4214584 -0.3821101 -0.3689376 -0.2169275 -0.2063333 0.2111381 0.2190907 0.3282914 0.3286071 0.3449753 0.3626720 0.3986052 0.4059068 0.4257798 0.4489721 0.4663093 0.4692580 0.5268143 0.5482951 0.5985115 0.5989695 0.7895235 0.8740511 0.8998976 0.9238431 0.9313938 1.0590855 1.0861454 1.0929706 1.1242955 1.1277078 1.1705172 1.1865880 1.2029272 1.2100010 1.2143286 1.2882932 1.2951885 1.3102393 1.3311955 1.4325108 1.5126786 1.5519898 1.5947826 1.6180933 1.6259040 1.6658559 1.7048818 1.7206548 1.8231567 1.8691737 1.8841902 1.9521198 1.9917019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.54000 0.98000 5810 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850707 -3.3846681 -3.3804163 -3.3800221 -3.3762185 -3.3761318 -2.0034250 -2.0033308 -2.0031796 -2.0031664 -2.0029622 -2.0029486 -2.0023342 -2.0023125 -2.0021494 -2.0020797 -1.4532675 -0.4189444 -0.3857822 -0.3686877 -0.2165673 -0.2051824 0.2144551 0.2152879 0.3264191 0.3273828 0.3466235 0.3639393 0.3978486 0.4050382 0.4232252 0.4494881 0.4692887 0.4697001 0.5221127 0.5369207 0.5911270 0.5946382 0.8000556 0.8775001 0.9157094 0.9268196 0.9315078 1.0538506 1.0905979 1.0990943 1.1210500 1.1344640 1.1678974 1.1888771 1.1998872 1.2070731 1.2121836 1.2853443 1.2909983 1.3142585 1.3422838 1.4403188 1.5281542 1.5518838 1.5927481 1.6137953 1.6418001 1.6665592 1.7037963 1.7366337 1.8200585 1.8577052 1.8850633 1.9312079 1.9815538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 824.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.56000 0.98000 5811 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852400 -3.3846854 -3.3804011 -3.3798551 -3.3762339 -3.3761144 -2.0033639 -2.0033212 -2.0031621 -2.0031549 -2.0029568 -2.0029266 -2.0023326 -2.0022853 -2.0021478 -2.0020746 -1.4530816 -0.4161074 -0.3895018 -0.3685435 -0.2161583 -0.2044159 0.2122642 0.2182014 0.3245913 0.3253023 0.3482002 0.3648288 0.3972161 0.4047462 0.4210536 0.4508814 0.4693841 0.4722907 0.5183079 0.5264668 0.5840331 0.5916739 0.8098845 0.8821559 0.9222583 0.9352702 0.9385359 1.0433685 1.0839867 1.1035890 1.1170302 1.1464458 1.1648499 1.1944691 1.1984000 1.2052983 1.2118781 1.2747578 1.2935963 1.3233107 1.3563213 1.4407282 1.5333486 1.5508899 1.5921963 1.6097682 1.6560343 1.6706509 1.7178787 1.7524597 1.8167347 1.8487216 1.8836980 1.9115795 1.9738758 1.9996705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.58000 0.98000 5812 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853703 -3.3846990 -3.3803897 -3.3797298 -3.3762459 -3.3761016 -2.0033718 -2.0033173 -2.0031653 -2.0031538 -2.0029616 -2.0029228 -2.0023669 -2.0022873 -2.0021636 -2.0020732 -1.4529401 -0.4130422 -0.3932019 -0.3684705 -0.2157777 -0.2039422 0.2100205 0.2218438 0.3224100 0.3234929 0.3495482 0.3653619 0.3967325 0.4047980 0.4193048 0.4531060 0.4686674 0.4745641 0.5154251 0.5177472 0.5781218 0.5895651 0.8177650 0.8879208 0.9217867 0.9405731 0.9576166 1.0318284 1.0666896 1.1044840 1.1191436 1.1541050 1.1671486 1.1952703 1.1994630 1.2053332 1.2105735 1.2654065 1.2957109 1.3331457 1.3719736 1.4346942 1.5285285 1.5495102 1.5937300 1.6097496 1.6660259 1.6755702 1.7418525 1.7671206 1.8123873 1.8426824 1.8793888 1.8964979 1.9673650 1.9757859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 948.627 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.34000 0.60000 0.98000 5813 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854588 -3.3847075 -3.3803820 -3.3796450 -3.3762539 -3.3760932 -2.0033738 -2.0033105 -2.0031757 -2.0031544 -2.0029639 -2.0029395 -2.0023810 -2.0022828 -2.0021836 -2.0020746 -1.4528447 -0.4099240 -0.3967292 -0.3684393 -0.2154872 -0.2036780 0.2085359 0.2247872 0.3201892 0.3224360 0.3505302 0.3656369 0.3964131 0.4049802 0.4180592 0.4559258 0.4672379 0.4761572 0.5110463 0.5139210 0.5738720 0.5882036 0.8230164 0.8937984 0.9209614 0.9450256 0.9782980 1.0220769 1.0457722 1.1022044 1.1221709 1.1589484 1.1733713 1.1900775 1.2031008 1.2071482 1.2095477 1.2580391 1.2971771 1.3429366 1.3867696 1.4258625 1.5189692 1.5482967 1.5966354 1.6104812 1.6662343 1.6898921 1.7644418 1.7804855 1.8062494 1.8361480 1.8763498 1.8908312 1.9442616 1.9683199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.257 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.62000 0.98000 5814 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855035 -3.3847126 -3.3803782 -3.3796024 -3.3762582 -3.3760887 -2.0033680 -2.0033126 -2.0031849 -2.0031547 -2.0029821 -2.0029408 -2.0023841 -2.0022767 -2.0021885 -2.0020701 -1.4527967 -0.4073396 -0.3995139 -0.3684292 -0.2153308 -0.2035621 0.2077973 0.2264473 0.3188602 0.3219058 0.3510464 0.3657466 0.3962534 0.4051166 0.4174075 0.4585008 0.4654930 0.4769730 0.5076852 0.5130312 0.5716481 0.5875315 0.8255655 0.8977278 0.9204699 0.9474799 0.9994058 1.0153931 1.0253735 1.0997690 1.1239660 1.1629563 1.1780257 1.1850970 1.2049634 1.2086840 1.2089345 1.2537295 1.2978629 1.3496112 1.3964274 1.4191421 1.5113956 1.5476328 1.5990015 1.6106724 1.6653945 1.7006652 1.7788795 1.7905669 1.7995747 1.8290388 1.8763017 1.8982010 1.9183367 1.9666146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.24000 1.00000 5815 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3843525 -3.3843065 -3.3807046 -3.3806595 -3.3765812 -3.3757959 -2.0033054 -2.0032479 -2.0031657 -2.0031623 -2.0031392 -2.0030919 -2.0023443 -2.0023016 -2.0021789 -2.0021386 -1.4585114 -0.4031727 -0.3895637 -0.3544152 -0.2702411 -0.1928049 0.2342663 0.2798041 0.3093889 0.3121775 0.3295428 0.3647946 0.3728841 0.4512582 0.4620428 0.4772445 0.4794918 0.4809858 0.5733400 0.5872592 0.6790904 0.6898799 0.7451916 0.8575803 0.8605894 0.9278844 0.9647448 0.9749003 1.0143528 1.0175145 1.0475173 1.0717062 1.0858382 1.1130682 1.1386586 1.1863592 1.2506292 1.2537394 1.2783957 1.2826550 1.2933867 1.3283423 1.3695141 1.5651268 1.6275579 1.6457236 1.6462118 1.6795296 1.7015172 1.7707459 1.7764715 1.8660664 1.9069334 1.9508138 1.9688911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.26000 1.00000 5816 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843593 -3.3840751 -3.3809389 -3.3806575 -3.3765556 -3.3758207 -2.0033176 -2.0032599 -2.0031851 -2.0031760 -2.0031581 -2.0030907 -2.0023499 -2.0023061 -2.0021931 -2.0021434 -1.4581841 -0.4075744 -0.3877228 -0.3542799 -0.2647685 -0.1955605 0.2372788 0.2777368 0.3092438 0.3129485 0.3244183 0.3632352 0.3761649 0.4498471 0.4624582 0.4740538 0.4757610 0.4776220 0.5680727 0.5924479 0.6722564 0.6857024 0.7540325 0.8602864 0.8611340 0.9351999 0.9587654 0.9755237 1.0136767 1.0252385 1.0396065 1.0787742 1.0958917 1.0990926 1.1358834 1.1912193 1.2563621 1.2627975 1.2773357 1.2811792 1.2970776 1.3245937 1.3828843 1.5596029 1.6090440 1.6579341 1.6635222 1.6848070 1.7077320 1.7748531 1.7920146 1.8616144 1.9026026 1.9354205 1.9761570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.28000 1.00000 5817 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843877 -3.3837943 -3.3812212 -3.3806338 -3.3765280 -3.3758473 -2.0033171 -2.0032767 -2.0031909 -2.0031878 -2.0031514 -2.0030723 -2.0023438 -2.0022855 -2.0021841 -2.0021306 -1.4578224 -0.4116129 -0.3857322 -0.3547303 -0.2589167 -0.1984251 0.2379963 0.2779060 0.3059120 0.3143872 0.3213888 0.3623324 0.3795881 0.4479751 0.4623112 0.4707036 0.4717728 0.4748287 0.5640894 0.5963594 0.6643114 0.6815727 0.7621633 0.8614673 0.8669885 0.9354472 0.9486727 0.9781470 1.0141469 1.0297149 1.0350755 1.0836055 1.0885695 1.1152157 1.1386453 1.1959126 1.2576355 1.2708849 1.2747046 1.2839726 1.3035893 1.3225770 1.3984127 1.5479391 1.5837483 1.6639234 1.6778642 1.6974254 1.7225269 1.7685130 1.8099686 1.8650088 1.8992127 1.9191875 1.9856629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.30000 1.00000 5818 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844199 -3.3834914 -3.3815263 -3.3806072 -3.3764970 -3.3758758 -2.0033179 -2.0032867 -2.0031880 -2.0031723 -2.0031447 -2.0030652 -2.0023268 -2.0022897 -2.0021774 -2.0021292 -1.4574328 -0.4152205 -0.3836455 -0.3556978 -0.2528487 -0.2012952 0.2358796 0.2809667 0.2987432 0.3163784 0.3216020 0.3617136 0.3830791 0.4453372 0.4614074 0.4673287 0.4684099 0.4721569 0.5614026 0.5987910 0.6561811 0.6774465 0.7680912 0.8625534 0.8760087 0.9306487 0.9383642 0.9793019 1.0152816 1.0221823 1.0418957 1.0758617 1.1041021 1.1356363 1.1435907 1.1998082 1.2534629 1.2762797 1.2777188 1.2866829 1.3132883 1.3223170 1.4150642 1.5317942 1.5571424 1.6640548 1.6851575 1.7153558 1.7441104 1.7538708 1.8279805 1.8751357 1.8991635 1.9042039 1.9926309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.32000 1.00000 5819 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831699 -3.3818517 -3.3805789 -3.3764645 -3.3759062 -2.0033197 -2.0032964 -2.0031879 -2.0031729 -2.0031358 -2.0030517 -2.0023217 -2.0022932 -2.0021772 -2.0021274 -1.4570217 -0.4183443 -0.3815210 -0.3571147 -0.2467209 -0.2040686 0.2316577 0.2862571 0.2898055 0.3188370 0.3233932 0.3611018 0.3865393 0.4417897 0.4596241 0.4640732 0.4658472 0.4696884 0.5598523 0.5996812 0.6483991 0.6731188 0.7714107 0.8614229 0.8881392 0.9232472 0.9317947 0.9769339 1.0130639 1.0157450 1.0490949 1.0808138 1.1220642 1.1496704 1.1557082 1.2033063 1.2465432 1.2791421 1.2838756 1.2892366 1.3233759 1.3260780 1.4320343 1.5124744 1.5306722 1.6621742 1.6892424 1.7292655 1.7394077 1.7667440 1.8428063 1.8856873 1.8938158 1.9044251 1.9954227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1042.886 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.34000 1.00000 5820 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844900 -3.3828363 -3.3821903 -3.3805483 -3.3764304 -3.3759381 -2.0033167 -2.0033006 -2.0031879 -2.0031833 -2.0031016 -2.0030262 -2.0023300 -2.0022962 -2.0021713 -2.0021203 -1.4565961 -0.4209443 -0.3794181 -0.3589189 -0.2406808 -0.2066514 0.2264385 0.2803215 0.2926999 0.3216951 0.3257852 0.3603591 0.3898583 0.4374879 0.4569486 0.4611371 0.4636862 0.4677825 0.5590535 0.5990977 0.6413620 0.6681699 0.7725043 0.8571719 0.9016731 0.9150862 0.9306880 0.9708166 1.0117451 1.0117924 1.0567376 1.0943052 1.1401849 1.1563913 1.1746182 1.2064221 1.2385280 1.2817622 1.2881408 1.2935862 1.3260908 1.3416357 1.4483666 1.4914199 1.5057190 1.6601582 1.6920096 1.7116278 1.7534916 1.7858282 1.8495547 1.8835887 1.8937643 1.9200697 1.9801944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.36000 1.00000 5821 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845267 -3.3825390 -3.3824931 -3.3805180 -3.3763958 -3.3759702 -2.0033119 -2.0033113 -2.0031876 -2.0031840 -2.0030748 -2.0030221 -2.0023243 -2.0023027 -2.0021684 -2.0021122 -1.4561628 -0.4229930 -0.3773954 -0.3610561 -0.2348661 -0.2089620 0.2210536 0.2708114 0.2994620 0.3248975 0.3283919 0.3594708 0.3928892 0.4327603 0.4534988 0.4586751 0.4613412 0.4668132 0.5584024 0.5972183 0.6354002 0.6620596 0.7720418 0.8515982 0.9026656 0.9182435 0.9331236 0.9649522 1.0114951 1.0142315 1.0649058 1.1106018 1.1566554 1.1630649 1.1917770 1.2093379 1.2299185 1.2838403 1.2901271 1.3004549 1.3307467 1.3590721 1.4572912 1.4755808 1.4842480 1.6589829 1.6904416 1.6939494 1.7687738 1.7959675 1.8508059 1.8680448 1.9041948 1.9382385 1.9725516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.38000 1.00000 5822 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845637 -3.3828902 -3.3821484 -3.3804874 -3.3763608 -3.3760030 -2.0033204 -2.0033157 -2.0031901 -2.0031836 -2.0030653 -2.0030203 -2.0023256 -2.0023046 -2.0021698 -2.0021086 -1.4557291 -0.4244737 -0.3755065 -0.3634788 -0.2294019 -0.2109345 0.2160530 0.2615558 0.3059976 0.3283518 0.3309302 0.3585449 0.3954665 0.4279187 0.4495093 0.4568794 0.4587532 0.4666402 0.5571936 0.5942392 0.6306862 0.6543342 0.7707262 0.8473809 0.8936819 0.9254853 0.9357334 0.9670506 1.0159944 1.0197427 1.0737143 1.1266268 1.1686834 1.1704656 1.2064322 1.2117890 1.2214897 1.2853225 1.2913592 1.3074881 1.3378758 1.3775297 1.4392231 1.4695290 1.4848598 1.6593116 1.6699847 1.6951643 1.7794115 1.7938891 1.8465893 1.8533997 1.9195053 1.9530149 1.9701060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.40000 1.00000 5823 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846005 -3.3832388 -3.3818059 -3.3804566 -3.3763261 -3.3760351 -2.0033239 -2.0033145 -2.0031798 -2.0031758 -2.0030311 -2.0030103 -2.0023100 -2.0022846 -2.0021633 -2.0020944 -1.4553015 -0.4253796 -0.3737966 -0.3661458 -0.2243975 -0.2125237 0.2118114 0.2527371 0.3119646 0.3319271 0.3330840 0.3578294 0.3974248 0.4232099 0.4452345 0.4559345 0.4561195 0.4669415 0.5548692 0.5903047 0.6270514 0.6449028 0.7693284 0.8462438 0.8853742 0.9248734 0.9364807 0.9801220 1.0254604 1.0274621 1.0832687 1.1409228 1.1713925 1.1812317 1.2120999 1.2167794 1.2180034 1.2866341 1.2920015 1.3127798 1.3478617 1.3953352 1.4154167 1.4664172 1.4984178 1.6511617 1.6616952 1.6955944 1.7771651 1.7837376 1.8332003 1.8545397 1.9375984 1.9603815 1.9700263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.42000 1.00000 5824 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846357 -3.3835795 -3.3814721 -3.3804270 -3.3762921 -3.3760668 -2.0033297 -2.0033164 -2.0031787 -2.0031765 -2.0030055 -2.0029833 -2.0023062 -2.0022833 -2.0021535 -2.0020859 -1.4548869 -0.4257146 -0.3722994 -0.3690219 -0.2199416 -0.2137079 0.2085893 0.2444840 0.3171659 0.3344709 0.3354229 0.3576874 0.3986464 0.4188066 0.4408988 0.4535963 0.4559596 0.4675021 0.5512166 0.5854100 0.6238498 0.6341858 0.7687948 0.8488125 0.8789597 0.9214779 0.9352035 0.9982074 1.0370645 1.0385919 1.0935538 1.1526244 1.1692061 1.1889507 1.2092676 1.2177698 1.2253868 1.2879134 1.2911488 1.3150486 1.3601840 1.3921871 1.4124071 1.4776336 1.5108295 1.6344764 1.6666203 1.6951103 1.7565889 1.7698493 1.8361607 1.8518390 1.9509960 1.9565983 1.9815727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 806.236 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.44000 1.00000 5825 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846695 -3.3839074 -3.3811523 -3.3803985 -3.3762596 -3.3760971 -2.0033432 -2.0033205 -2.0031847 -2.0031734 -2.0029873 -2.0029859 -2.0023057 -2.0022889 -2.0021542 -2.0020808 -1.4544915 -0.4254928 -0.3720768 -0.3710346 -0.2160964 -0.2144912 0.2065574 0.2368915 0.3215036 0.3347766 0.3386188 0.3584047 0.3991307 0.4148533 0.4366938 0.4513012 0.4569805 0.4681842 0.5464075 0.5793439 0.6201567 0.6230863 0.7701699 0.8550059 0.8747704 0.9185995 0.9326078 1.0169314 1.0486403 1.0534127 1.1045838 1.1570065 1.1661713 1.1936419 1.2083735 1.2183985 1.2274500 1.2885290 1.2896928 1.3162808 1.3638509 1.3809203 1.4313489 1.4999095 1.5213304 1.6202270 1.6740428 1.6935251 1.7286597 1.7541608 1.8457607 1.8464342 1.9362135 1.9731221 1.9933941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 653.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 266.569 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.46000 1.00000 5826 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847014 -3.3842159 -3.3808512 -3.3803711 -3.3762284 -3.3761254 -2.0033616 -2.0033211 -2.0031730 -2.0031689 -2.0029820 -2.0029588 -2.0023000 -2.0022916 -2.0021530 -2.0020698 -1.4541212 -0.4247367 -0.3752832 -0.3700064 -0.2149022 -0.2128919 0.2058020 0.2300294 0.3248923 0.3339883 0.3413520 0.3599727 0.3990115 0.4114801 0.4327631 0.4493528 0.4588927 0.4688971 0.5408378 0.5717222 0.6127583 0.6152327 0.7742311 0.8644278 0.8726293 0.9173199 0.9294044 1.0339141 1.0626471 1.0681148 1.1159168 1.1475831 1.1716105 1.1952395 1.2086548 1.2172866 1.2245700 1.2861303 1.2926387 1.3190756 1.3449231 1.3957825 1.4534032 1.5283638 1.5296279 1.6090009 1.6841970 1.6907440 1.7000828 1.7380760 1.8402741 1.8564076 1.9189991 1.9826130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1708.594 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 707.004 Mflops Seclr4(Backtransform (CPU)) : 0.010 797.344 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.48000 1.00000 5827 MATRIX SIZE 675 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847314 -3.3845014 -3.3805741 -3.3803461 -3.3762002 -3.3761519 -2.0033633 -2.0033244 -2.0031734 -2.0031647 -2.0029575 -2.0029309 -2.0022998 -2.0022933 -2.0021445 -2.0020696 -1.4537814 -0.4234791 -0.3786158 -0.3692055 -0.2149927 -0.2103252 0.2063177 0.2239426 0.3271831 0.3323976 0.3436051 0.3620618 0.3984923 0.4087932 0.4291811 0.4478736 0.4614577 0.4695563 0.5349420 0.5623077 0.6041747 0.6089181 0.7811066 0.8721865 0.8765792 0.9180435 0.9260723 1.0473847 1.0788813 1.0813193 1.1258711 1.1358660 1.1762224 1.1926721 1.2080533 1.2142042 1.2194985 1.2858330 1.2966259 1.3241490 1.3268851 1.4128652 1.4772877 1.5354062 1.5597796 1.6009263 1.6729661 1.6860612 1.6970405 1.7233677 1.8344014 1.8655418 1.9014722 1.9811536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.50000 1.00000 5828 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847595 -3.3847584 -3.3803242 -3.3803241 -3.3761757 -3.3761755 -2.0033831 -2.0033364 -2.0031743 -2.0031739 -2.0029450 -2.0029316 -2.0023042 -2.0022923 -2.0021402 -2.0020752 -1.4534768 -0.4217603 -0.3820518 -0.3686097 -0.2148313 -0.2083576 0.2080034 0.2186649 0.3281864 0.3303734 0.3455242 0.3642369 0.3977871 0.4069000 0.4259838 0.4470136 0.4644271 0.4700723 0.5291195 0.5514249 0.5976339 0.6015964 0.7901533 0.8732483 0.8909688 0.9208071 0.9229475 1.0562674 1.0918964 1.0945899 1.1268427 1.1308162 1.1775768 1.1881865 1.2062128 1.2105102 1.2158489 1.2873501 1.2978257 1.3150745 1.3317460 1.4282514 1.5007185 1.5386112 1.5922923 1.5964522 1.6493618 1.6788883 1.7114962 1.7123342 1.8291347 1.8689157 1.8885245 1.9693202 1.9995530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.52000 1.00000 5829 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849846 -3.3847822 -3.3803044 -3.3801061 -3.3761965 -3.3761529 -2.0034174 -2.0033164 -2.0031688 -2.0031621 -2.0029527 -2.0029359 -2.0023323 -2.0023243 -2.0021518 -2.0020786 -1.4532119 -0.4196300 -0.3855654 -0.3681885 -0.2144985 -0.2069230 0.2106502 0.2142123 0.3278314 0.3282298 0.3472861 0.3661433 0.3970618 0.4058297 0.4231760 0.4469439 0.4675404 0.4703534 0.5237147 0.5399229 0.5928380 0.5939415 0.8001590 0.8759996 0.9068918 0.9205625 0.9253505 1.0583924 1.0977717 1.1036992 1.1280578 1.1283350 1.1748930 1.1882475 1.2040551 1.2079077 1.2137905 1.2890203 1.2901484 1.3164292 1.3425441 1.4394885 1.5206164 1.5393709 1.5953333 1.6239483 1.6307097 1.6708253 1.7073799 1.7271020 1.8245921 1.8602463 1.8873384 1.9513410 1.9915375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 758.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.54000 1.00000 5830 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851736 -3.3848026 -3.3802879 -3.3799244 -3.3762147 -3.3761343 -2.0034289 -2.0033195 -2.0031751 -2.0031664 -2.0029534 -2.0029412 -2.0023510 -2.0023322 -2.0021572 -2.0020843 -1.4529901 -0.4171468 -0.3891252 -0.3679075 -0.2140789 -0.2059334 0.2105859 0.2139335 0.3261948 0.3263168 0.3489427 0.3675842 0.3964042 0.4054873 0.4207669 0.4478154 0.4702345 0.4705486 0.5189935 0.5287374 0.5866611 0.5893530 0.8096119 0.8808669 0.9159304 0.9271344 0.9311084 1.0523763 1.0928262 1.1068149 1.1256220 1.1394774 1.1702261 1.1929101 1.2023378 1.2052799 1.2123163 1.2775947 1.2927462 1.3247794 1.3564847 1.4445370 1.5328802 1.5384257 1.5963020 1.6187355 1.6505438 1.6661199 1.7108287 1.7434521 1.8204071 1.8490899 1.8884629 1.9314917 1.9831343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2059.439 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 710.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 822.557 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.56000 1.00000 5831 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853238 -3.3848179 -3.3802737 -3.3797765 -3.3762279 -3.3761189 -2.0033674 -2.0033157 -2.0031623 -2.0031538 -2.0029556 -2.0029233 -2.0023510 -2.0022816 -2.0021590 -2.0020723 -1.4528146 -0.4143826 -0.3926881 -0.3677318 -0.2136529 -0.2052943 0.2077854 0.2174116 0.3241043 0.3244440 0.3504150 0.3685216 0.3958728 0.4056682 0.4187853 0.4497647 0.4695202 0.4732604 0.5151678 0.5187448 0.5803453 0.5868715 0.8171770 0.8879993 0.9147196 0.9372617 0.9458483 1.0413867 1.0764213 1.1083995 1.1282886 1.1511600 1.1688409 1.1985430 1.1995690 1.2048997 1.2124146 1.2672410 1.2952953 1.3353835 1.3730481 1.4431185 1.5344291 1.5366872 1.5976246 1.6140684 1.6631569 1.6716961 1.7265592 1.7597004 1.8162219 1.8416064 1.8868124 1.9136420 1.9768345 1.9813578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.810 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.58000 1.00000 5832 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854332 -3.3848295 -3.3802643 -3.3796722 -3.3762380 -3.3761081 -2.0033792 -2.0033166 -2.0031689 -2.0031532 -2.0029591 -2.0029197 -2.0023814 -2.0022890 -2.0021650 -2.0020719 -1.4526875 -0.4114463 -0.3961732 -0.3676310 -0.2132931 -0.2049147 0.2057948 0.2205366 0.3218143 0.3231022 0.3515753 0.3690357 0.3954823 0.4060575 0.4172746 0.4527355 0.4679282 0.4754285 0.5107798 0.5123457 0.5754739 0.5851953 0.8222578 0.8964301 0.9134078 0.9427699 0.9663368 1.0296009 1.0554365 1.1073065 1.1319580 1.1584287 1.1740500 1.1947920 1.2028804 1.2047338 1.2113034 1.2586411 1.2970144 1.3458134 1.3902804 1.4367750 1.5270456 1.5348529 1.5989033 1.6137182 1.6658924 1.6833233 1.7502386 1.7746313 1.8114456 1.8366283 1.8822039 1.9005674 1.9529708 1.9735765 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1048.107 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.36000 0.60000 1.00000 5833 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855003 -3.3848363 -3.3802587 -3.3796076 -3.3762444 -3.3761013 -2.0033676 -2.0033172 -2.0031844 -2.0031509 -2.0029628 -2.0029396 -2.0023898 -2.0022742 -2.0021670 -2.0020669 -1.4526105 -0.4085956 -0.3993435 -0.3675807 -0.2130542 -0.2047201 0.2046057 0.2227301 0.3200930 0.3222613 0.3523166 0.3692785 0.3952477 0.4064032 0.4163222 0.4563996 0.4653477 0.4768483 0.5056398 0.5106128 0.5723931 0.5842212 0.8250302 0.9037276 0.9125733 0.9465677 0.9877823 1.0204522 1.0331390 1.1049538 1.1346008 1.1639174 1.1807989 1.1895750 1.2045709 1.2059771 1.2101933 1.2526735 1.2980822 1.3546874 1.4047155 1.4295580 1.5171291 1.5335294 1.6002631 1.6143385 1.6667809 1.6934187 1.7722843 1.7870282 1.8057104 1.8321905 1.8780394 1.8966058 1.9260862 1.9725368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.38000 0.62000 1.00000 5834 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3855226 -3.3848386 -3.3802569 -3.3795866 -3.3762463 -3.3761000 -2.0033697 -2.0033267 -2.0031864 -2.0031590 -2.0029767 -2.0029390 -2.0023874 -2.0022765 -2.0022008 -2.0020712 -1.4525848 -0.4070008 -0.4010435 -0.3675659 -0.2129707 -0.2046609 0.2042109 0.2235233 0.3194529 0.3219730 0.3525717 0.3693437 0.3951726 0.4065348 0.4159883 0.4590485 0.4630937 0.4773445 0.5038675 0.5100304 0.5713404 0.5839001 0.8258935 0.9067078 0.9122884 0.9478943 1.0070465 1.0135239 1.0169192 1.1037597 1.1355166 1.1665912 1.1842750 1.1863464 1.2043314 1.2073343 1.2093530 1.2503799 1.2983644 1.3582906 1.4107197 1.4262015 1.5123968 1.5330255 1.6009057 1.6145691 1.6669814 1.6975341 1.7829640 1.7925655 1.8014581 1.8296733 1.8764474 1.9036006 1.9072997 1.9723738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.28000 0.28000 0.28000 5835 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853570 -3.3833135 -3.3817354 -3.3797136 -3.3763987 -3.3759610 -2.0033136 -2.0032967 -2.0031973 -2.0031626 -2.0030731 -2.0030086 -2.0023246 -2.0023032 -2.0021615 -2.0021139 -1.4551197 -0.4043563 -0.3879510 -0.3760969 -0.2351451 -0.1980475 0.2124989 0.2458086 0.3042029 0.3371869 0.3378978 0.3634032 0.3857404 0.4303645 0.4353031 0.4568989 0.4642542 0.4742892 0.5594935 0.5722239 0.6179570 0.6272114 0.8071943 0.8439942 0.8547275 0.9015364 0.9135835 0.9383135 1.0747626 1.1158841 1.1392128 1.1450999 1.1950407 1.1977838 1.2023118 1.2284895 1.2368903 1.2727397 1.2927038 1.3223024 1.3479871 1.3540556 1.3676137 1.4350942 1.4502906 1.6582646 1.6995254 1.7224221 1.7620401 1.8234560 1.8351405 1.9420982 1.9474707 1.9566109 1.9836514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.30000 0.28000 5836 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853938 -3.3836553 -3.3814023 -3.3796851 -3.3763643 -3.3759921 -2.0033265 -2.0033192 -2.0031811 -2.0031659 -2.0030160 -2.0029667 -2.0023240 -2.0022910 -2.0021433 -2.0020903 -1.4545477 -0.4057623 -0.3908586 -0.3736779 -0.2304903 -0.1987485 0.2079219 0.2354608 0.3103571 0.3400832 0.3417331 0.3621589 0.3880590 0.4255264 0.4305366 0.4516326 0.4624996 0.4747571 0.5549668 0.5687628 0.6085240 0.6195606 0.8115443 0.8484937 0.8568337 0.8889190 0.9149179 0.9487404 1.0916259 1.1258378 1.1482549 1.1639577 1.1959610 1.2014854 1.2015498 1.2304207 1.2477632 1.2747363 1.2992799 1.3363345 1.3411339 1.3614066 1.3689028 1.4365184 1.4504602 1.6397080 1.7186350 1.7256084 1.7571820 1.8298639 1.8376184 1.9357171 1.9510378 1.9732199 1.9831383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.32000 0.32000 0.28000 5837 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854301 -3.3839849 -3.3810839 -3.3796585 -3.3763315 -3.3760224 -2.0033448 -2.0033370 -2.0031886 -2.0031704 -2.0030117 -2.0029718 -2.0023519 -2.0023103 -2.0021485 -2.0020868 -1.4540003 -0.4067865 -0.3936209 -0.3714909 -0.2262618 -0.1992741 0.2041123 0.2258652 0.3155665 0.3428512 0.3433442 0.3635881 0.3898912 0.4209004 0.4263549 0.4465348 0.4613088 0.4753354 0.5485560 0.5670293 0.5945769 0.6143765 0.8161750 0.8448434 0.8663953 0.8818955 0.9203224 0.9588607 1.1072282 1.1354514 1.1556886 1.1792878 1.1852780 1.2043472 1.2045527 1.2313054 1.2507702 1.2839188 1.3057826 1.3397704 1.3467017 1.3689242 1.3691430 1.4444655 1.4550583 1.6232878 1.7254728 1.7387300 1.7558711 1.8252743 1.8527620 1.9131792 1.9464900 1.9670028 1.9862600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 892.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.34000 0.34000 0.28000 5838 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854633 -3.3842945 -3.3807835 -3.3796325 -3.3763005 -3.3760507 -2.0033510 -2.0033425 -2.0031860 -2.0031674 -2.0029854 -2.0029536 -2.0023559 -2.0023093 -2.0021408 -2.0020807 -1.4534861 -0.4074619 -0.3961982 -0.3695655 -0.2225182 -0.1996123 0.2011860 0.2171013 0.3195259 0.3425633 0.3454308 0.3680783 0.3911981 0.4165873 0.4229032 0.4417890 0.4607805 0.4759610 0.5413080 0.5660971 0.5794141 0.6087089 0.8187957 0.8439068 0.8716866 0.8826096 0.9308176 0.9681752 1.1191064 1.1449890 1.1608814 1.1756164 1.1910217 1.2064410 1.2066685 1.2319878 1.2455608 1.2901702 1.3169343 1.3473087 1.3496122 1.3670430 1.3825350 1.4595958 1.4629768 1.6107811 1.7200467 1.7592620 1.7598067 1.8214871 1.8671784 1.8839703 1.9426344 1.9456875 1.9826973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.28000 5839 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854944 -3.3845815 -3.3805068 -3.3796088 -3.3762724 -3.3760768 -2.0033754 -2.0033509 -2.0031845 -2.0031706 -2.0029762 -2.0029499 -2.0023608 -2.0023107 -2.0021416 -2.0020804 -1.4530127 -0.4078359 -0.3985561 -0.3679153 -0.2193404 -0.1997271 0.1991648 0.2092333 0.3219981 0.3407273 0.3477542 0.3744637 0.3920279 0.4126606 0.4201827 0.4375697 0.4609650 0.4765903 0.5337706 0.5639214 0.5654824 0.6021907 0.8193063 0.8445618 0.8735825 0.8917191 0.9454492 0.9760492 1.1218257 1.1538944 1.1622353 1.1748989 1.1991134 1.2057929 1.2082690 1.2319918 1.2379168 1.2862728 1.3298928 1.3481465 1.3608341 1.3690321 1.4007623 1.4719083 1.4804041 1.6030745 1.7111303 1.7646495 1.7815448 1.8176903 1.8465554 1.8836272 1.9227962 1.9388731 1.9698567 1.9959771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.28000 5840 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855221 -3.3848407 -3.3802589 -3.3795875 -3.3762482 -3.3761007 -2.0034131 -2.0033747 -2.0031923 -2.0031830 -2.0029745 -2.0029310 -2.0023929 -2.0023542 -2.0021830 -2.0021019 -1.4525872 -0.4079660 -0.4006631 -0.3665398 -0.2168235 -0.1995587 0.1979909 0.2023132 0.3229550 0.3388093 0.3497763 0.3817640 0.3925595 0.4091673 0.4180703 0.4341175 0.4619067 0.4771897 0.5261875 0.5484400 0.5650292 0.5951613 0.8187480 0.8471024 0.8736359 0.9069394 0.9626019 0.9816654 1.1138983 1.1616891 1.1661197 1.1788348 1.2013133 1.2048925 1.2089331 1.2300444 1.2315895 1.2761597 1.3411410 1.3462713 1.3616581 1.3911578 1.4217542 1.4800965 1.5054060 1.6000461 1.7007255 1.7696066 1.7996595 1.8127058 1.8157690 1.8889906 1.8999947 1.9329106 1.9563217 1.9907706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.28000 5841 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855465 -3.3850661 -3.3800411 -3.3795688 -3.3762253 -3.3761212 -2.0034170 -2.0033813 -2.0031828 -2.0031824 -2.0029649 -2.0029273 -2.0023963 -2.0023542 -2.0021834 -2.0020992 -1.4522161 -0.4079157 -0.4024924 -0.3654272 -0.2150330 -0.1990643 0.1963890 0.1975362 0.3227311 0.3370611 0.3514683 0.3891455 0.3931946 0.4061731 0.4163941 0.4317903 0.4636345 0.4777400 0.5187163 0.5331397 0.5646700 0.5882189 0.8175898 0.8525533 0.8728952 0.9253344 0.9811135 0.9841851 1.1027388 1.1678324 1.1723946 1.1822519 1.1934543 1.2083726 1.2090558 1.2241509 1.2312550 1.2627522 1.3453383 1.3487631 1.3668892 1.4157568 1.4449062 1.4877134 1.5332967 1.6006508 1.6902627 1.7726140 1.7734004 1.8051023 1.8295250 1.8781882 1.8834971 1.9253929 1.9475577 1.9982261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.28000 5842 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855675 -3.3852562 -3.3798598 -3.3795530 -3.3762065 -3.3761389 -2.0034440 -2.0033879 -2.0031923 -2.0031825 -2.0029619 -2.0029295 -2.0024046 -2.0023817 -2.0021855 -2.0021002 -1.4519048 -0.4077529 -0.4040206 -0.3645596 -0.2139378 -0.1982905 0.1914943 0.1976145 0.3219201 0.3353648 0.3528184 0.3927142 0.3971604 0.4036902 0.4150450 0.4312127 0.4661191 0.4782171 0.5114549 0.5181160 0.5643841 0.5819390 0.8161463 0.8610287 0.8719029 0.9437279 0.9840134 1.0002277 1.0928797 1.1690985 1.1777827 1.1823065 1.1853835 1.2060279 1.2118165 1.2208824 1.2310647 1.2481482 1.3453532 1.3508052 1.3798879 1.4362296 1.4697493 1.4967725 1.5628499 1.6027156 1.6804893 1.7371980 1.7753528 1.7940219 1.8439268 1.8578448 1.8750956 1.9209317 1.9460571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 886.151 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.28000 5843 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854062 -3.3797143 -3.3795399 -3.3761910 -3.3761524 -2.0034304 -2.0033909 -2.0031788 -2.0031783 -2.0029404 -2.0029185 -2.0024209 -2.0023767 -2.0021866 -2.0020895 -1.4516579 -0.4075427 -0.4052287 -0.3639148 -0.2133861 -0.1973928 0.1876594 0.1980077 0.3210680 0.3336486 0.3538372 0.3933198 0.4017517 0.4024352 0.4140805 0.4334265 0.4693217 0.4786068 0.5035092 0.5045331 0.5641661 0.5767761 0.8147471 0.8709517 0.8719900 0.9544460 0.9875341 1.0193003 1.0850707 1.1596548 1.1793251 1.1818705 1.1848003 1.2036887 1.2144455 1.2193516 1.2310837 1.2355746 1.3459703 1.3511424 1.3960146 1.4484261 1.4960425 1.5103672 1.5927664 1.6042688 1.6720572 1.7024682 1.7733233 1.7840749 1.8297116 1.8398555 1.8901540 1.9201215 1.9517631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.28000 5844 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855949 -3.3855153 -3.3796084 -3.3795305 -3.3761794 -3.3761623 -2.0034067 -2.0033933 -2.0031772 -2.0031700 -2.0029021 -2.0028763 -2.0024161 -2.0023692 -2.0021796 -2.0020578 -1.4514789 -0.4073442 -0.4061019 -0.3634719 -0.2131729 -0.1965756 0.1849051 0.1984908 0.3204745 0.3320471 0.3545405 0.3937474 0.4003650 0.4052598 0.4135738 0.4391492 0.4730724 0.4788944 0.4895791 0.4981105 0.5640154 0.5729910 0.8136253 0.8701911 0.8845532 0.9500680 1.0021678 1.0372982 1.0775749 1.1453813 1.1748212 1.1852250 1.1871048 1.1999727 1.2163720 1.2180361 1.2281734 1.2312733 1.3467621 1.3512862 1.4122973 1.4517379 1.5230215 1.5273157 1.6041929 1.6206109 1.6650697 1.6699770 1.7629016 1.7835436 1.8056371 1.8247418 1.9073887 1.9280464 1.9628695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.28000 5845 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856019 -3.3855821 -3.3795427 -3.3795247 -3.3761731 -3.3761675 -2.0033944 -2.0033796 -2.0031808 -2.0031666 -2.0028799 -2.0028723 -2.0024114 -2.0023524 -2.0021731 -2.0020531 -1.4513705 -0.4072047 -0.4066302 -0.3632140 -0.2131196 -0.1960137 0.1832472 0.1988690 0.3201942 0.3308567 0.3549508 0.3940514 0.3995379 0.4061505 0.4133815 0.4473210 0.4769521 0.4770498 0.4790682 0.4926422 0.5639243 0.5706991 0.8129128 0.8697078 0.8970531 0.9395674 1.0191691 1.0519223 1.0689162 1.1324205 1.1711902 1.1877434 1.1888713 1.1952919 1.2171618 1.2173467 1.2255481 1.2313947 1.3473590 1.3513486 1.4268776 1.4484638 1.5421570 1.5483090 1.6027384 1.6336725 1.6509126 1.6597651 1.7537510 1.7844476 1.7863005 1.8133647 1.9112513 1.9501669 1.9759682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1113.210 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.50000 0.28000 5846 MATRIX SIZE 676 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856045 -3.3856042 -3.3795243 -3.3795210 -3.3761711 -3.3761691 -2.0034090 -2.0033754 -2.0031657 -2.0031653 -2.0028800 -2.0028718 -2.0024273 -2.0023628 -2.0021776 -2.0020509 -1.4513342 -0.4071548 -0.4068072 -0.3631293 -0.2131144 -0.1958143 0.1826940 0.1990098 0.3201249 0.3304084 0.3550849 0.3941624 0.3992602 0.4062917 0.4133323 0.4529743 0.4700551 0.4791200 0.4791280 0.4899412 0.5638956 0.5699316 0.8126687 0.8695419 0.9038619 0.9331279 1.0279094 1.0581352 1.0634343 1.1266749 1.1700084 1.1887186 1.1890110 1.1930105 1.2168515 1.2176249 1.2248931 1.2314095 1.3475463 1.3513561 1.4360936 1.4430314 1.5482663 1.5615463 1.6017409 1.6226893 1.6569432 1.6576207 1.7504039 1.7752947 1.7885218 1.8084369 1.9116383 1.9652945 1.9832488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 792.068 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.166 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.28000 5847 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849964 -3.3799918 -3.3799918 -3.3767348 -3.3756562 -2.0032303 -2.0032303 -2.0031868 -2.0031579 -2.0031579 -2.0031242 -2.0022971 -2.0022277 -2.0021806 -2.0021287 -1.4607947 -0.4060154 -0.3577353 -0.3577353 -0.3060558 -0.1825474 0.2030165 0.2944089 0.3098131 0.3098131 0.3516512 0.3796780 0.3796780 0.4560990 0.4573969 0.4968711 0.5197492 0.5197492 0.5407268 0.6247375 0.6747492 0.7217105 0.7217105 0.8000515 0.8663507 0.8813252 0.9316659 0.9629635 0.9629635 0.9780078 1.0957827 1.1194756 1.1194756 1.1673218 1.1857980 1.1857980 1.1910832 1.2159710 1.2488634 1.2488634 1.3032037 1.4294430 1.4294430 1.4323247 1.5603846 1.5736655 1.5829116 1.5975139 1.5975139 1.6681356 1.8174697 1.9395077 1.9395077 1.9713136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1285.676 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.30000 0.28000 0.30000 5848 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853701 -3.3834852 -3.3815680 -3.3797050 -3.3763806 -3.3759772 -2.0033263 -2.0033183 -2.0031873 -2.0031646 -2.0030583 -2.0029915 -2.0023323 -2.0023061 -2.0021606 -2.0021053 -1.4548328 -0.4054589 -0.3890123 -0.3749567 -0.2327078 -0.1984626 0.2108069 0.2410417 0.3072812 0.3376794 0.3401354 0.3622233 0.3871860 0.4277560 0.4324694 0.4550051 0.4632425 0.4745222 0.5569728 0.5701480 0.6131743 0.6219626 0.8085536 0.8493353 0.8533555 0.8970132 0.9174768 0.9444743 1.0821639 1.1185220 1.1454566 1.1556301 1.1915439 1.1993499 1.2023635 1.2281026 1.2429941 1.2734270 1.2930391 1.3272081 1.3409740 1.3592402 1.3706422 1.4390870 1.4541177 1.6530290 1.7020464 1.7262782 1.7599385 1.8238676 1.8363490 1.9382089 1.9470274 1.9604073 1.9834619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.30000 0.30000 5849 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854067 -3.3838220 -3.3812416 -3.3796771 -3.3763472 -3.3760079 -2.0033386 -2.0033304 -2.0031887 -2.0031671 -2.0030159 -2.0029710 -2.0023358 -2.0023054 -2.0021462 -2.0020894 -1.4542732 -0.4066770 -0.3918465 -0.3726319 -0.2282803 -0.1990940 0.2065782 0.2311045 0.3130073 0.3404188 0.3429861 0.3622502 0.3892691 0.4230665 0.4279780 0.4498341 0.4617674 0.4750426 0.5510957 0.5678208 0.6002934 0.6168132 0.8144062 0.8470047 0.8609707 0.8872608 0.9203625 0.9550489 1.0982015 1.1288751 1.1538589 1.1722922 1.1882593 1.1963717 1.2065281 1.2299021 1.2523403 1.2777986 1.2980995 1.3344743 1.3422552 1.3661005 1.3732572 1.4430510 1.4574908 1.6353132 1.7136269 1.7364133 1.7563553 1.8264692 1.8435375 1.9224200 1.9420468 1.9770236 1.9781334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.32000 0.30000 5850 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854412 -3.3841422 -3.3809316 -3.3796505 -3.3763155 -3.3760372 -2.0033556 -2.0033372 -2.0031877 -2.0031681 -2.0030036 -2.0029630 -2.0023408 -2.0023060 -2.0021446 -2.0020863 -1.4537425 -0.4075273 -0.3945175 -0.3705584 -0.2242765 -0.1995701 0.2031513 0.2219550 0.3176304 0.3421304 0.3442460 0.3653110 0.3908207 0.4186613 0.4241760 0.4449137 0.4609065 0.4756402 0.5440666 0.5664347 0.5858408 0.6116047 0.8193917 0.8437273 0.8681196 0.8845016 0.9275093 0.9650678 1.1121428 1.1387862 1.1602167 1.1763038 1.1862527 1.1992533 1.2086800 1.2300863 1.2511376 1.2881220 1.3048019 1.3377045 1.3491239 1.3716530 1.3784602 1.4539648 1.4641754 1.6206179 1.7162308 1.7515560 1.7576448 1.8234384 1.8575412 1.8952490 1.9380171 1.9604040 1.9799622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.34000 0.30000 5851 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854737 -3.3844409 -3.3806424 -3.3796254 -3.3762863 -3.3760646 -2.0033714 -2.0033491 -2.0031870 -2.0031745 -2.0029805 -2.0029518 -2.0023459 -2.0023061 -2.0021507 -2.0020829 -1.4532487 -0.4080495 -0.3969883 -0.3687581 -0.2207704 -0.1998608 0.2005867 0.2136656 0.3208600 0.3413431 0.3461232 0.3708142 0.3918337 0.4146132 0.4211511 0.4404289 0.4607379 0.4762647 0.5366034 0.5645093 0.5718871 0.6055316 0.8215172 0.8429553 0.8722953 0.8891676 0.9392780 0.9739127 1.1201700 1.1473222 1.1617983 1.1727099 1.1957286 1.2017761 1.2091819 1.2288492 1.2452668 1.2882846 1.3182975 1.3433507 1.3575189 1.3708321 1.3934990 1.4704077 1.4732163 1.6105240 1.7115245 1.7593829 1.7733572 1.8196836 1.8603028 1.8743167 1.9336081 1.9397181 1.9721371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.36000 0.30000 5852 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847147 -3.3803796 -3.3796032 -3.3762594 -3.3760898 -2.0034081 -2.0033649 -2.0031909 -2.0031789 -2.0029762 -2.0029404 -2.0023913 -2.0023136 -2.0021654 -2.0020906 -1.4527994 -0.4082950 -0.3992269 -0.3672370 -0.2178655 -0.1999026 0.1988635 0.2062977 0.3225396 0.3397321 0.3481364 0.3776175 0.3924279 0.4109752 0.4188413 0.4365924 0.4612971 0.4768752 0.5290199 0.5541437 0.5665255 0.5987217 0.8215841 0.8439362 0.8745151 0.9006199 0.9543993 0.9808528 1.1168703 1.1542438 1.1646892 1.1764793 1.2018257 1.2025545 1.2081592 1.2261970 1.2388755 1.2808812 1.3310604 1.3450721 1.3683970 1.3771205 1.4128541 1.4790749 1.4945259 1.6055103 1.7032362 1.7644376 1.7938751 1.8140989 1.8291607 1.8821777 1.9147992 1.9310585 1.9631564 1.9912581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.38000 0.30000 5853 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849574 -3.3801465 -3.3795831 -3.3762360 -3.3761119 -2.0034148 -2.0033789 -2.0031914 -2.0031833 -2.0029695 -2.0029385 -2.0023958 -2.0023552 -2.0021856 -2.0021013 -1.4524013 -0.4083232 -0.4012051 -0.3659885 -0.2156713 -0.1996151 0.1978711 0.1999226 0.3228299 0.3381840 0.3499003 0.3849395 0.3928650 0.4078005 0.4170721 0.4336867 0.4626296 0.4774423 0.5214880 0.5395709 0.5656522 0.5916655 0.8207507 0.8472881 0.8749535 0.9170371 0.9711091 0.9853276 1.1068851 1.1615245 1.1705586 1.1803637 1.1971633 1.2063723 1.2082264 1.2226714 1.2341154 1.2692660 1.3396824 1.3493112 1.3670781 1.4009065 1.4349488 1.4853383 1.5207944 1.6048850 1.6937529 1.7678494 1.7887950 1.8108477 1.8189255 1.8831012 1.8921982 1.9237852 1.9547372 1.9903934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.30000 5854 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855519 -3.3851652 -3.3799458 -3.3795659 -3.3762149 -3.3761310 -2.0034280 -2.0033848 -2.0031835 -2.0031817 -2.0029630 -2.0029263 -2.0024000 -2.0023545 -2.0021843 -2.0020978 -1.4520602 -0.4081972 -0.4029005 -0.3649963 -0.2142323 -0.1989741 0.1944678 0.1975739 0.3222570 0.3367172 0.3513506 0.3914307 0.3940215 0.4051554 0.4156659 0.4321729 0.4647284 0.4779421 0.5140850 0.5249670 0.5651926 0.5849642 0.8194445 0.8536763 0.8745175 0.9351742 0.9829128 0.9925872 1.0972425 1.1673429 1.1749194 1.1822658 1.1896513 1.2065156 1.2104443 1.2195516 1.2315804 1.2555261 1.3422042 1.3573916 1.3705370 1.4234261 1.4590139 1.4919357 1.5494357 1.6066682 1.6843711 1.7517354 1.7741370 1.8006758 1.8377621 1.8702219 1.8771075 1.9174693 1.9487040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.42000 0.30000 5855 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855706 -3.3853356 -3.3797813 -3.3795514 -3.3761977 -3.3761465 -2.0034202 -2.0033897 -2.0031830 -2.0031787 -2.0029493 -2.0029244 -2.0023962 -2.0023717 -2.0021824 -2.0020926 -1.4517812 -0.4079787 -0.4042976 -0.3642398 -0.2134558 -0.1980847 0.1901315 0.1976174 0.3214222 0.3351959 0.3524799 0.3930143 0.3989722 0.4032012 0.4145654 0.4328334 0.4675632 0.4783464 0.5066846 0.5109185 0.5648750 0.5791529 0.8180060 0.8628879 0.8738070 0.9494543 0.9853554 1.0097992 1.0900465 1.1642273 1.1777914 1.1816301 1.1862638 1.2041330 1.2128195 1.2180259 1.2303961 1.2421344 1.3435117 1.3594609 1.3834115 1.4398820 1.4842299 1.5021151 1.5791244 1.6086636 1.6757994 1.7183213 1.7738066 1.7894447 1.8377051 1.8507364 1.8815521 1.9146676 1.9496588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.30000 5856 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855844 -3.3854655 -3.3796568 -3.3795400 -3.3761841 -3.3761583 -2.0034165 -2.0033944 -2.0031784 -2.0031741 -2.0029145 -2.0029054 -2.0024193 -2.0023740 -2.0021841 -2.0020730 -1.4515683 -0.4077197 -0.4053902 -0.3636966 -0.2131355 -0.1971570 0.1868497 0.1978888 0.3207344 0.3336576 0.3532992 0.3935090 0.4007764 0.4039257 0.4138431 0.4366041 0.4710322 0.4786041 0.4960829 0.5010163 0.5646515 0.5746052 0.8167295 0.8727755 0.8745750 0.9503502 0.9961268 1.0275680 1.0842424 1.1515830 1.1782801 1.1817538 1.1870634 1.2008981 1.2149157 1.2175952 1.2285434 1.2329563 1.3446031 1.3595248 1.3993401 1.4471335 1.5096944 1.5178755 1.6064342 1.6112115 1.6678355 1.6858023 1.7677000 1.7845391 1.8170007 1.8337772 1.8991387 1.9182008 1.9574579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.30000 5857 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855936 -3.3855533 -3.3795716 -3.3795324 -3.3761751 -3.3761660 -2.0034002 -2.0033953 -2.0031770 -2.0031674 -2.0028966 -2.0028776 -2.0024172 -2.0023699 -2.0021798 -2.0020584 -1.4514247 -0.4074513 -0.4061882 -0.3633469 -0.2130539 -0.1964086 0.1846516 0.1981917 0.3203427 0.3323327 0.3538284 0.3938775 0.3999287 0.4055764 0.4135027 0.4434361 0.4748820 0.4783178 0.4838995 0.4947512 0.5645080 0.5715174 0.8158036 0.8724798 0.8866864 0.9412006 1.0131929 1.0432911 1.0775884 1.1380435 1.1741168 1.1851065 1.1883350 1.1966765 1.2162517 1.2175724 1.2244093 1.2312610 1.3454350 1.3594743 1.4147811 1.4465032 1.5326705 1.5368496 1.6085175 1.6331016 1.6545880 1.6634311 1.7584793 1.7869124 1.7938087 1.8193628 1.9053180 1.9373362 1.9698261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1801.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 729.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.780 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.30000 5858 MATRIX SIZE 674 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855983 -3.3855980 -3.3795286 -3.3795268 -3.3761710 -3.3761691 -2.0033963 -2.0033760 -2.0031656 -2.0031654 -2.0028800 -2.0028715 -2.0024128 -2.0023534 -2.0021725 -2.0020480 -1.4513523 -0.4071805 -0.4067154 -0.3631761 -0.2130527 -0.1959958 0.1835509 0.1983814 0.3202000 0.3315450 0.3540871 0.3940889 0.3994309 0.4060743 0.4133809 0.4510049 0.4721491 0.4784768 0.4797493 0.4901923 0.5644441 0.5699639 0.8153214 0.8722036 0.8970613 0.9314250 1.0270743 1.0533791 1.0707764 1.1286357 1.1719378 1.1869910 1.1890227 1.1935592 1.2166694 1.2175380 1.2227164 1.2311095 1.3458783 1.3594612 1.4276815 1.4408954 1.5453961 1.5551276 1.6087546 1.6275356 1.6548569 1.6577105 1.7534489 1.7771270 1.7916457 1.8090313 1.9060276 1.9587804 1.9823311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.651 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.30000 5859 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849918 -3.3849914 -3.3799974 -3.3799970 -3.3767337 -3.3756572 -2.0032338 -2.0032330 -2.0032276 -2.0031576 -2.0031571 -2.0031383 -2.0023025 -2.0022490 -2.0022273 -2.0021562 -1.4607751 -0.4064467 -0.3582906 -0.3577071 -0.3043388 -0.1834699 0.2042325 0.2938608 0.3094900 0.3095936 0.3518085 0.3794123 0.3797794 0.4558632 0.4579872 0.4967223 0.5193325 0.5194694 0.5415479 0.6253425 0.6696375 0.7207625 0.7208387 0.8017766 0.8677082 0.8826730 0.9346671 0.9620698 0.9653794 0.9792561 1.0915887 1.1171629 1.1174377 1.1661567 1.1820353 1.1859518 1.1924106 1.2187685 1.2504703 1.2508496 1.3057479 1.4215660 1.4303583 1.4377907 1.5599475 1.5790776 1.5852226 1.5988941 1.6003381 1.6715699 1.8114751 1.9256326 1.9313001 1.9807628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.28000 0.32000 5860 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853722 -3.3836537 -3.3814046 -3.3797072 -3.3763621 -3.3759943 -2.0033337 -2.0033253 -2.0031873 -2.0031644 -2.0030410 -2.0029923 -2.0023354 -2.0023063 -2.0021525 -2.0021005 -1.4545569 -0.4071654 -0.3893117 -0.3738334 -0.2302959 -0.1990129 0.2094011 0.2365835 0.3102769 0.3376282 0.3421515 0.3615319 0.3886948 0.4247134 0.4302388 0.4533070 0.4622622 0.4747728 0.5535765 0.5684907 0.6062713 0.6190601 0.8100459 0.8498727 0.8562207 0.8946283 0.9235051 0.9513382 1.0856070 1.1206254 1.1540693 1.1649181 1.1851408 1.1930064 1.2069977 1.2267413 1.2511591 1.2735025 1.2928965 1.3261261 1.3371966 1.3666555 1.3787014 1.4435685 1.4600872 1.6483867 1.6959584 1.7382268 1.7588935 1.8204368 1.8428911 1.9239897 1.9383762 1.9642468 1.9791565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.30000 0.32000 5861 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854075 -3.3839829 -3.3810857 -3.3796798 -3.3763301 -3.3760244 -2.0033505 -2.0033443 -2.0031913 -2.0031713 -2.0030095 -2.0029653 -2.0023389 -2.0023046 -2.0021558 -2.0020886 -1.4540141 -0.4081879 -0.3920667 -0.3716250 -0.2260814 -0.1996092 0.2055453 0.2271229 0.3154705 0.3398531 0.3441339 0.3631155 0.3904864 0.4202846 0.4260345 0.4483100 0.4611267 0.4753131 0.5467805 0.5665313 0.5926829 0.6142691 0.8171605 0.8452271 0.8632240 0.8894722 0.9276158 0.9620106 1.1004924 1.1316941 1.1611964 1.1752855 1.1836282 1.1899142 1.2099120 1.2280954 1.2566052 1.2810256 1.2963921 1.3289335 1.3428742 1.3741300 1.3834604 1.4505957 1.4662477 1.6318325 1.7034898 1.7521343 1.7557189 1.8219716 1.8508679 1.9017008 1.9341990 1.9695369 1.9716148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.32000 0.32000 5862 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854411 -3.3842927 -3.3807856 -3.3796539 -3.3762992 -3.3760527 -2.0033577 -2.0033523 -2.0031900 -2.0031707 -2.0029918 -2.0029600 -2.0023428 -2.0023064 -2.0021539 -2.0020837 -1.4535041 -0.4088535 -0.3946506 -0.3696833 -0.2222908 -0.2000635 0.2024911 0.2184768 0.3194171 0.3406517 0.3452400 0.3674927 0.3917028 0.4162261 0.4225678 0.4436543 0.4606527 0.4759083 0.5393914 0.5640946 0.5794858 0.6087038 0.8221892 0.8424516 0.8676751 0.8914340 0.9357854 0.9719378 1.1125406 1.1408104 1.1632309 1.1711439 1.1922495 1.1930075 1.2104506 1.2270323 1.2530689 1.2885508 1.3049142 1.3330843 1.3493776 1.3807028 1.3915810 1.4643527 1.4742873 1.6191339 1.7056499 1.7553390 1.7691087 1.8196907 1.8603357 1.8747353 1.9304129 1.9535295 1.9671562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 983.611 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.34000 0.32000 5863 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854716 -3.3845792 -3.3805090 -3.3796291 -3.3762708 -3.3760789 -2.0033833 -2.0033542 -2.0031923 -2.0031709 -2.0029765 -2.0029394 -2.0023543 -2.0022944 -2.0021522 -2.0020849 -1.4530346 -0.4092049 -0.3970306 -0.3680222 -0.2190209 -0.2003194 0.2002514 0.2107171 0.3218624 0.3398940 0.3467828 0.3736077 0.3924100 0.4125592 0.4198909 0.4395326 0.4608923 0.4765134 0.5318060 0.5573605 0.5707385 0.6022783 0.8237702 0.8420568 0.8722488 0.8983019 0.9479417 0.9803279 1.1166916 1.1457871 1.1633605 1.1748337 1.1958135 1.2000405 1.2087384 1.2244216 1.2475879 1.2844994 1.3190799 1.3372110 1.3606848 1.3831299 1.4075335 1.4790342 1.4869316 1.6116211 1.7023667 1.7578737 1.7879040 1.8139796 1.8412234 1.8738100 1.9223935 1.9358833 1.9639731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.32000 5864 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855001 -3.3848382 -3.3802609 -3.3796076 -3.3762460 -3.3761028 -2.0034112 -2.0033609 -2.0031926 -2.0031818 -2.0029722 -2.0029408 -2.0023819 -2.0023392 -2.0021796 -2.0020998 -1.4526128 -0.4092936 -0.3991811 -0.3666405 -0.2164040 -0.2002801 0.1987533 0.2039152 0.3227833 0.3387406 0.3484252 0.3805387 0.3927928 0.4093112 0.4178891 0.4361866 0.4618775 0.4770808 0.5242049 0.5449979 0.5679244 0.5953055 0.8234921 0.8436001 0.8757839 0.9103409 0.9625423 0.9864676 1.1101566 1.1519768 1.1693116 1.1780352 1.1969039 1.2032742 1.2068351 1.2211810 1.2419200 1.2750868 1.3301832 1.3418208 1.3719182 1.3905220 1.4277317 1.4854111 1.5106287 1.6091780 1.6956169 1.7606903 1.7959540 1.8097762 1.8200533 1.8776420 1.9035946 1.9256099 1.9645243 1.9887950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.32000 5865 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850644 -3.3800434 -3.3795899 -3.3762237 -3.3761235 -2.0034260 -2.0033847 -2.0031916 -2.0031825 -2.0029669 -2.0029384 -2.0023997 -2.0023556 -2.0021867 -2.0020998 -1.4522448 -0.4091744 -0.4010827 -0.3655255 -0.2145576 -0.1998527 0.1974348 0.1985673 0.3225650 0.3376188 0.3498714 0.3875659 0.3931807 0.4065601 0.4163597 0.4339678 0.4636167 0.4775763 0.5166629 0.5313641 0.5668377 0.5883434 0.8224672 0.8478272 0.8772226 0.9262858 0.9767840 0.9911855 1.1011742 1.1597062 1.1738966 1.1797481 1.1931422 1.2024580 1.2093508 1.2179931 1.2372434 1.2627592 1.3355829 1.3524238 1.3740157 1.4087595 1.4504794 1.4900660 1.5381179 1.6102173 1.6876010 1.7561304 1.7750075 1.8079871 1.8284740 1.8755881 1.8830242 1.9181789 1.9575741 1.9935283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.32000 5866 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855449 -3.3852535 -3.3798612 -3.3795740 -3.3762044 -3.3761409 -2.0034292 -2.0033896 -2.0031903 -2.0031803 -2.0029395 -2.0029215 -2.0024011 -2.0023813 -2.0021832 -2.0020930 -1.4519362 -0.4089014 -0.4027245 -0.3646574 -0.2134811 -0.1990560 0.1931003 0.1977481 0.3218273 0.3364298 0.3510472 0.3923741 0.3952281 0.4044432 0.4151516 0.4334348 0.4660876 0.4779661 0.5090857 0.5179848 0.5662277 0.5819785 0.8210977 0.8550645 0.8774440 0.9417318 0.9838751 1.0017759 1.0946090 1.1642380 1.1725889 1.1808542 1.1895779 1.2024167 1.2111250 1.2159020 1.2342080 1.2494944 1.3382178 1.3655776 1.3751618 1.4269452 1.4748876 1.4959943 1.5673657 1.6124307 1.6794824 1.7299960 1.7708582 1.7968377 1.8389276 1.8608829 1.8778940 1.9134530 1.9509673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.32000 5867 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855611 -3.3854035 -3.3797154 -3.3795611 -3.3761885 -3.3761545 -2.0034090 -2.0033927 -2.0031768 -2.0031741 -2.0029154 -2.0029085 -2.0024020 -2.0023720 -2.0021813 -2.0020739 -1.4516914 -0.4085205 -0.4041071 -0.3640136 -0.2130032 -0.1980727 0.1893473 0.1977130 0.3210786 0.3351166 0.3519408 0.3932032 0.3991172 0.4036212 0.4142503 0.4353942 0.4692205 0.4781662 0.5005835 0.5062898 0.5658315 0.5766910 0.8197332 0.8648037 0.8772636 0.9482479 0.9908857 1.0174444 1.0903518 1.1554853 1.1763298 1.1804697 1.1888455 1.2005230 1.2121516 1.2161092 1.2316239 1.2383206 1.3401457 1.3698636 1.3864472 1.4390058 1.4989411 1.5070335 1.5963466 1.6145695 1.6711013 1.6999575 1.7681439 1.7885426 1.8277801 1.8431060 1.8907060 1.9135456 1.9522231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.32000 5868 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855729 -3.3855130 -3.3796103 -3.3795518 -3.3761774 -3.3761642 -2.0033997 -2.0033952 -2.0031776 -2.0031676 -2.0029078 -2.0028975 -2.0024168 -2.0023733 -2.0021810 -2.0020675 -1.4515140 -0.4080617 -0.4052444 -0.3635723 -0.2128736 -0.1971580 0.1866390 0.1978461 0.3205717 0.3338291 0.3525606 0.3936161 0.3996801 0.4048676 0.4137130 0.4403401 0.4728080 0.4778564 0.4900918 0.4982250 0.5655743 0.5727810 0.8186272 0.8747842 0.8784567 0.9423634 1.0058066 1.0325713 1.0859650 1.1430598 1.1770032 1.1810645 1.1887841 1.1973027 1.2131414 1.2169811 1.2259854 1.2340834 1.3415578 1.3697091 1.4021433 1.4425689 1.5187963 1.5253467 1.6123983 1.6269918 1.6597338 1.6742043 1.7620212 1.7875410 1.8062419 1.8270341 1.9000522 1.9259443 1.9605740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5148.596 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 748.887 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.32000 5869 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855798 -3.3855795 -3.3795462 -3.3795444 -3.3761709 -3.3761695 -2.0033969 -2.0033724 -2.0031734 -2.0031634 -2.0028960 -2.0028760 -2.0024140 -2.0023550 -2.0021787 -2.0020510 -1.4514065 -0.4075323 -0.4061648 -0.3633154 -0.2128807 -0.1965244 0.1850080 0.1979901 0.3203356 0.3328560 0.3529251 0.3938970 0.3992403 0.4058096 0.4134847 0.4473264 0.4739747 0.4772322 0.4825506 0.4924593 0.5654363 0.5704010 0.8179205 0.8759977 0.8885045 0.9319322 1.0216397 1.0442037 1.0798613 1.1330615 1.1741747 1.1843689 1.1884113 1.1943146 1.2141879 1.2173505 1.2217073 1.2333618 1.3424424 1.3694420 1.4167020 1.4393285 1.5344402 1.5431545 1.6150120 1.6389009 1.6495526 1.6610031 1.7579987 1.7850067 1.7920115 1.8132429 1.9015816 1.9461833 1.9736351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1801.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 729.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.32000 5870 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856020 -3.3855820 -3.3795442 -3.3795229 -3.3761712 -3.3761689 -2.0033970 -2.0033768 -2.0031658 -2.0031655 -2.0028802 -2.0028718 -2.0024131 -2.0023537 -2.0021726 -2.0020478 -1.4513705 -0.4069489 -0.4068755 -0.3632312 -0.2128969 -0.1962995 0.1844632 0.1980489 0.3202770 0.3324889 0.3530445 0.3939989 0.3990438 0.4060416 0.4134253 0.4518575 0.4698678 0.4790715 0.4811825 0.4897280 0.5653941 0.5696028 0.8176783 0.8759739 0.8945676 0.9258902 1.0292139 1.0487898 1.0759361 1.1291047 1.1733681 1.1848053 1.1885743 1.1930703 1.2145245 1.2173702 1.2203464 1.2332380 1.3427512 1.3693577 1.4258205 1.4339443 1.5411600 1.5508772 1.6200416 1.6252747 1.6567103 1.6580699 1.7582622 1.7742496 1.7977145 1.8045759 1.9017959 1.9567489 1.9835916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 778.468 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.118 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.32000 5871 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849778 -3.3849763 -3.3800137 -3.3800115 -3.3767303 -3.3756602 -2.0032481 -2.0032340 -2.0032327 -2.0031578 -2.0031556 -2.0031187 -2.0022795 -2.0022570 -2.0022070 -2.0021633 -1.4607174 -0.4066768 -0.3598692 -0.3576236 -0.3017012 -0.1845673 0.2060735 0.2931248 0.3090550 0.3093808 0.3522842 0.3781747 0.3796447 0.4556398 0.4588071 0.4962942 0.5176372 0.5180027 0.5438051 0.6257734 0.6642415 0.7192422 0.7193695 0.8057579 0.8670074 0.8863120 0.9374344 0.9587827 0.9708843 0.9825673 1.0865952 1.1149387 1.1159900 1.1639703 1.1759200 1.1870037 1.1945756 1.2219298 1.2526590 1.2541314 1.3088048 1.4125799 1.4276309 1.4429827 1.5593959 1.5882635 1.5911841 1.6018126 1.6073599 1.6768212 1.8042635 1.9074841 1.9219673 1.9906505 1.9973082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.32000 5872 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849747 -3.3800140 -3.3799902 -3.3767325 -3.3756582 -2.0032372 -2.0032355 -2.0032339 -2.0031565 -2.0031553 -2.0031079 -2.0022849 -2.0022392 -2.0022016 -2.0021556 -1.4607553 -0.4068908 -0.3585541 -0.3579467 -0.3025920 -0.1844335 0.2054876 0.2932547 0.3090637 0.3095092 0.3519687 0.3789408 0.3800907 0.4556306 0.4586161 0.4965880 0.5184751 0.5197153 0.5422990 0.6260061 0.6645175 0.7189524 0.7208849 0.8032506 0.8691083 0.8840376 0.9378590 0.9632262 0.9646506 0.9815224 1.0878400 1.1125396 1.1177511 1.1653142 1.1817459 1.1846647 1.1931191 1.2214687 1.2524521 1.2527718 1.3083980 1.4158113 1.4363066 1.4370791 1.5596848 1.5814535 1.5906958 1.5995294 1.6046045 1.6752910 1.8058089 1.9136979 1.9239588 1.9861386 1.9963723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 643.661 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.28000 0.34000 5873 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853624 -3.3838175 -3.3812455 -3.3797193 -3.3763434 -3.3760121 -2.0033401 -2.0033311 -2.0031894 -2.0031661 -2.0030265 -2.0029708 -2.0023353 -2.0022892 -2.0021606 -2.0020919 -1.4542965 -0.4092176 -0.3890891 -0.3727483 -0.2279200 -0.1997054 0.2083014 0.2324526 0.3131197 0.3371366 0.3437282 0.3615293 0.3902099 0.4214798 0.4284894 0.4518577 0.4613793 0.4749864 0.5495440 0.5667392 0.5996316 0.6167064 0.8117685 0.8477026 0.8598157 0.8955297 0.9312613 0.9588465 1.0853302 1.1242707 1.1625536 1.1697892 1.1802918 1.1856322 1.2101547 1.2253353 1.2584003 1.2731466 1.2923241 1.3210027 1.3360915 1.3756504 1.3908514 1.4491220 1.4681161 1.6442245 1.6875910 1.7485122 1.7616123 1.8165809 1.8500795 1.9027639 1.9309032 1.9568929 1.9738826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.30000 0.34000 5874 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3841373 -3.3809355 -3.3796923 -3.3763115 -3.3760414 -2.0033517 -2.0033370 -2.0031878 -2.0031659 -2.0029956 -2.0029583 -2.0023400 -2.0022911 -2.0021524 -2.0020850 -1.4537745 -0.4100130 -0.3917883 -0.3706766 -0.2239003 -0.2003006 0.2048236 0.2235290 0.3176890 0.3386957 0.3450647 0.3646213 0.3916466 0.4174107 0.4245699 0.4471156 0.4606535 0.4755303 0.5422162 0.5639807 0.5870386 0.6116461 0.8197909 0.8433303 0.8630989 0.8957932 0.9359683 0.9696533 1.0993527 1.1352704 1.1649260 1.1701641 1.1831497 1.1892464 1.2110960 1.2259743 1.2600782 1.2833753 1.2946057 1.3237962 1.3414444 1.3847245 1.3974455 1.4596853 1.4763428 1.6291154 1.6936546 1.7545364 1.7672464 1.8173538 1.8552763 1.8790162 1.9276476 1.9578135 1.9637933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 923.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.38000 0.32000 0.34000 5875 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854291 -3.3844367 -3.3806465 -3.3796677 -3.3762822 -3.3760688 -2.0033801 -2.0033531 -2.0031937 -2.0031716 -2.0029870 -2.0029509 -2.0023446 -2.0022930 -2.0021517 -2.0020820 -1.4532889 -0.4104545 -0.3943220 -0.3688831 -0.2203107 -0.2007571 0.2021159 0.2154423 0.3208877 0.3389702 0.3460682 0.3698773 0.3924913 0.4137845 0.4214023 0.4427963 0.4606181 0.4760987 0.5346131 0.5587434 0.5770326 0.6057092 0.8245336 0.8412057 0.8666710 0.9007724 0.9443457 0.9794240 1.1097979 1.1405386 1.1602136 1.1743510 1.1864104 1.1972563 1.2093627 1.2242202 1.2556757 1.2867145 1.3051642 1.3277228 1.3487404 1.3937313 1.4063274 1.4756094 1.4855153 1.6186394 1.6959613 1.7540589 1.7827397 1.8126894 1.8473724 1.8678439 1.9216953 1.9479581 1.9586810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.34000 0.34000 5876 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854584 -3.3847093 -3.3803839 -3.3796455 -3.3762558 -3.3760939 -2.0033950 -2.0033709 -2.0031930 -2.0031804 -2.0029754 -2.0029409 -2.0023751 -2.0023271 -2.0021821 -2.0020961 -1.4528471 -0.4105851 -0.3966641 -0.3673730 -0.2172805 -0.2009824 0.2001409 0.2082714 0.3225342 0.3384573 0.3473370 0.3762616 0.3928860 0.4105700 0.4190019 0.4391220 0.4613196 0.4766462 0.5269493 0.5490670 0.5718030 0.5990270 0.8255368 0.8413472 0.8725749 0.9084935 0.9561190 0.9871258 1.1108607 1.1424648 1.1654343 1.1768703 1.1895544 1.2023154 1.2058278 1.2217522 1.2501932 1.2801080 1.3186288 1.3326524 1.3606509 1.3987281 1.4221559 1.4867752 1.5028514 1.6137029 1.6941789 1.7543550 1.7956755 1.8027221 1.8294662 1.8707490 1.9089143 1.9337683 1.9656361 1.9983019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.34000 5877 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854848 -3.3849526 -3.3801505 -3.3796253 -3.3762319 -3.3761161 -2.0034224 -2.0033676 -2.0031905 -2.0031798 -2.0029702 -2.0029383 -2.0023844 -2.0023513 -2.0021835 -2.0021004 -1.4524557 -0.4104524 -0.3987972 -0.3661381 -0.2149764 -0.2008403 0.1987332 0.2021530 0.3228031 0.3378238 0.3486081 0.3830594 0.3930907 0.4077944 0.4172208 0.4363711 0.4627573 0.4771333 0.5193039 0.5369645 0.5695306 0.5920118 0.8249769 0.8435924 0.8777601 0.9199019 0.9694909 0.9922346 1.1042524 1.1496788 1.1719228 1.1768352 1.1919297 1.1989737 1.2082550 1.2191023 1.2446229 1.2695270 1.3273893 1.3415638 1.3729926 1.4047918 1.4426763 1.4911158 1.5286707 1.6133173 1.6893255 1.7526635 1.7760520 1.8134833 1.8219732 1.8722237 1.8911750 1.9236919 1.9712833 1.9880727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 711.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.34000 5878 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855075 -3.3851601 -3.3799502 -3.3796078 -3.3762107 -3.3761353 -2.0034252 -2.0033789 -2.0031867 -2.0031800 -2.0029426 -2.0029313 -2.0023874 -2.0023627 -2.0021822 -2.0020931 -1.4521204 -0.4101053 -0.4007114 -0.3651605 -0.2135107 -0.2002415 0.1962805 0.1986126 0.3222599 0.3371217 0.3497037 0.3894504 0.3934916 0.4055670 0.4158580 0.4349443 0.4649079 0.4775011 0.5116351 0.5245439 0.5683430 0.5852451 0.8238104 0.8486988 0.8805401 0.9336041 0.9807855 0.9973196 1.0984649 1.1577810 1.1705450 1.1776059 1.1920584 1.1976068 1.2107346 1.2164123 1.2399486 1.2571689 1.3319470 1.3554000 1.3793563 1.4160616 1.4655554 1.4943657 1.5572481 1.6151984 1.6828535 1.7361347 1.7660111 1.8044914 1.8331900 1.8697828 1.8768206 1.9170254 1.9590055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.34000 5879 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855257 -3.3853305 -3.3797848 -3.3795934 -3.3761931 -3.3761507 -2.0034040 -2.0033823 -2.0031824 -2.0031735 -2.0029226 -2.0029166 -2.0023766 -2.0023694 -2.0021780 -2.0020766 -1.4518461 -0.4095889 -0.4024064 -0.3644177 -0.2128025 -0.1992845 0.1922783 0.1980374 0.3215003 0.3362225 0.3505755 0.3927095 0.3958716 0.4042226 0.4147976 0.4354376 0.4677012 0.4776605 0.5036589 0.5129568 0.5676230 0.5792832 0.8224432 0.8566453 0.8817092 0.9435197 0.9873115 1.0083107 1.0954955 1.1567598 1.1693424 1.1793031 1.1916428 1.1978539 1.2110349 1.2153204 1.2364101 1.2451621 1.3350152 1.3712594 1.3810622 1.4284769 1.4892497 1.4995004 1.5865099 1.6173892 1.6750453 1.7104861 1.7639866 1.7949025 1.8331997 1.8527790 1.8839192 1.9142912 1.9508997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1084.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.42000 0.34000 5880 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855398 -3.3854605 -3.3796603 -3.3795826 -3.3761800 -3.3761624 -2.0034071 -2.0033941 -2.0031781 -2.0031704 -2.0029105 -2.0029009 -2.0024163 -2.0023728 -2.0021809 -2.0020737 -1.4516369 -0.4089394 -0.4038914 -0.3638862 -0.2125918 -0.1982401 0.1891201 0.1979023 0.3208883 0.3351751 0.3512210 0.3932930 0.3982526 0.4044201 0.4140538 0.4384500 0.4709520 0.4773722 0.4949523 0.5034373 0.5671582 0.5745525 0.8212027 0.8666270 0.8823342 0.9423858 0.9982637 1.0218151 1.0931944 1.1462301 1.1745900 1.1785451 1.1904194 1.1965404 1.2105506 1.2161534 1.2309285 1.2377582 1.3372240 1.3795734 1.3891349 1.4359085 1.5080771 1.5121179 1.6111153 1.6226973 1.6643629 1.6868189 1.7616461 1.7899185 1.8186580 1.8358495 1.8946519 1.9193934 1.9518173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.34000 5881 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855494 -3.3855489 -3.3795754 -3.3795753 -3.3761712 -3.3761701 -2.0034006 -2.0033962 -2.0031743 -2.0031659 -2.0029075 -2.0028980 -2.0024196 -2.0023738 -2.0021807 -2.0020644 -1.4514957 -0.4081785 -0.4051841 -0.3635449 -0.2126058 -0.1973875 0.1869933 0.1979068 0.3205390 0.3342108 0.3516450 0.3936155 0.3985231 0.4054706 0.4136529 0.4438594 0.4733446 0.4765811 0.4871305 0.4963693 0.5668873 0.5712995 0.8202937 0.8762312 0.8841828 0.9332210 1.0135000 1.0334629 1.0886411 1.1374405 1.1754076 1.1803219 1.1884106 1.1946253 1.2108631 1.2166328 1.2242062 1.2360346 1.3387114 1.3794143 1.4046555 1.4363926 1.5202651 1.5303389 1.6174084 1.6427883 1.6496811 1.6697030 1.7602772 1.7910413 1.7980005 1.8205849 1.8983166 1.9339398 1.9610995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 686.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.34000 5882 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855936 -3.3855538 -3.3795715 -3.3795306 -3.3761735 -3.3761670 -2.0033967 -2.0033768 -2.0031667 -2.0031656 -2.0028969 -2.0028763 -2.0024170 -2.0023552 -2.0021782 -2.0020480 -1.4514246 -0.4073169 -0.4063032 -0.3633784 -0.2126571 -0.1969161 0.1859265 0.1979360 0.3204071 0.3336241 0.3518559 0.3937930 0.3983588 0.4060123 0.4135051 0.4495512 0.4700092 0.4785205 0.4837169 0.4917557 0.5667765 0.5696438 0.8198192 0.8795537 0.8904762 0.9237767 1.0254976 1.0403089 1.0828917 1.1328386 1.1749632 1.1816524 1.1875886 1.1932705 1.2112153 1.2169838 1.2209429 1.2356101 1.3394722 1.3791585 1.4179179 1.4311570 1.5303026 1.5404236 1.6219775 1.6348898 1.6567735 1.6621536 1.7635845 1.7789170 1.7973454 1.8077267 1.8989615 1.9454677 1.9764873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.34000 5883 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849538 -3.3849509 -3.3800391 -3.3800350 -3.3767241 -3.3756648 -2.0032449 -2.0032310 -2.0032115 -2.0031476 -2.0031472 -2.0030778 -2.0022701 -2.0022408 -2.0021910 -2.0021637 -1.4606227 -0.4066984 -0.3622970 -0.3574860 -0.2983346 -0.1858079 0.2084902 0.2920720 0.3086802 0.3091943 0.3530708 0.3759709 0.3792639 0.4553934 0.4598749 0.4956044 0.5151143 0.5154831 0.5470560 0.6256090 0.6592320 0.7174028 0.7175897 0.8112302 0.8641835 0.8922281 0.9407590 0.9542235 0.9781403 0.9864999 1.0816509 1.1125264 1.1150901 1.1624022 1.1694946 1.1882835 1.1959564 1.2255523 1.2555022 1.2580947 1.3122096 1.4041066 1.4222908 1.4464772 1.5590624 1.5999920 1.6003499 1.6056814 1.6179004 1.6839572 1.7960796 1.8897262 1.9119434 1.9821389 1.9934134 1.9973697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.614 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.34000 5884 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849471 -3.3800414 -3.3799932 -3.3767291 -3.3756608 -2.0032366 -2.0032282 -2.0032144 -2.0031558 -2.0031547 -2.0030953 -2.0022620 -2.0022515 -2.0021986 -2.0021498 -1.4606977 -0.4071279 -0.3599788 -0.3579717 -0.2999608 -0.1855583 0.2073519 0.2924298 0.3086074 0.3094087 0.3524340 0.3775734 0.3800778 0.4554280 0.4594601 0.4961697 0.5165101 0.5186849 0.5443836 0.6265303 0.6591509 0.7168066 0.7202066 0.8068296 0.8684705 0.8876889 0.9408385 0.9597170 0.9682173 0.9866653 1.0835461 1.1081689 1.1177474 1.1631690 1.1774140 1.1857218 1.1945784 1.2244424 1.2546351 1.2556257 1.3114713 1.4077046 1.4336839 1.4419925 1.5592724 1.5853982 1.6008082 1.6023010 1.6115991 1.6808103 1.7991888 1.8969800 1.9153366 1.9834641 1.9919260 1.9978575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.28000 0.36000 5885 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853415 -3.3839757 -3.3810917 -3.3797437 -3.3763236 -3.3760307 -2.0033459 -2.0033401 -2.0031894 -2.0031642 -2.0030138 -2.0029700 -2.0023379 -2.0023048 -2.0021605 -2.0020906 -1.4540557 -0.4113669 -0.3885794 -0.3717229 -0.2255899 -0.2005435 0.2075167 0.2286577 0.3157431 0.3362501 0.3448530 0.3622490 0.3916518 0.4183087 0.4270700 0.4506872 0.4606745 0.4750986 0.5451591 0.5642676 0.5944969 0.6143432 0.8136860 0.8453125 0.8610135 0.9002166 0.9400746 0.9670472 1.0829370 1.1287043 1.1639668 1.1681591 1.1765069 1.1867524 1.2108081 1.2241342 1.2634841 1.2727193 1.2915197 1.3161125 1.3345852 1.3856462 1.4056753 1.4565664 1.4778457 1.6403142 1.6791114 1.7502172 1.7711723 1.8133508 1.8531794 1.8799680 1.9249582 1.9457620 1.9683953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.30000 0.36000 5886 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853747 -3.3842858 -3.3807913 -3.3797177 -3.3762927 -3.3760590 -2.0033572 -2.0033465 -2.0031870 -2.0031643 -2.0029895 -2.0029504 -2.0023409 -2.0023053 -2.0021519 -2.0020825 -1.4535583 -0.4118940 -0.3912603 -0.3698065 -0.2217437 -0.2011701 0.2044048 0.2203268 0.3196128 0.3371878 0.3458370 0.3665114 0.3926784 0.4146643 0.4234368 0.4462610 0.4604222 0.4756243 0.5375312 0.5596855 0.5840950 0.6089315 0.8222331 0.8414778 0.8617958 0.9047453 0.9446107 0.9779261 1.0965134 1.1377312 1.1569810 1.1725197 1.1784639 1.1947691 1.2095158 1.2241910 1.2627904 1.2846133 1.2928526 1.3189804 1.3396059 1.3963474 1.4132271 1.4706995 1.4872979 1.6269222 1.6848504 1.7526194 1.7788724 1.8107582 1.8473577 1.8664546 1.9206074 1.9497192 1.9580270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 896.747 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.40000 0.32000 0.36000 5887 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854056 -3.3845727 -3.3805150 -3.3796942 -3.3762654 -3.3760853 -2.0033824 -2.0033698 -2.0031932 -2.0031760 -2.0029832 -2.0029511 -2.0023551 -2.0023108 -2.0021763 -2.0020857 -1.4531006 -0.4120644 -0.3937925 -0.3681749 -0.2183436 -0.2016476 0.2019993 0.2128553 0.3220226 0.3372788 0.3467711 0.3722375 0.3931370 0.4115105 0.4205451 0.4423480 0.4608914 0.4761407 0.5298009 0.5519962 0.5771086 0.6026910 0.8263848 0.8401322 0.8659089 0.9113826 0.9524696 0.9871468 1.1055527 1.1369696 1.1589221 1.1763037 1.1807073 1.2007389 1.2060182 1.2226580 1.2580384 1.2842507 1.3047734 1.3231905 1.3478774 1.4077485 1.4212911 1.4868810 1.4986894 1.6188226 1.6880239 1.7510015 1.7903427 1.7984720 1.8356842 1.8651785 1.9106506 1.9450360 1.9598173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.34000 0.36000 5888 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854338 -3.3848314 -3.3802671 -3.3796725 -3.3762400 -3.3761092 -2.0034182 -2.0033766 -2.0031961 -2.0031804 -2.0029750 -2.0029492 -2.0023827 -2.0023528 -2.0021858 -2.0021015 -1.4526894 -0.4119200 -0.3961564 -0.3668246 -0.2155647 -0.2018341 0.2002039 0.2063472 0.3229148 0.3371456 0.3477793 0.3786160 0.3932525 0.4087894 0.4183667 0.4391922 0.4620880 0.4766039 0.5220742 0.5416620 0.5733473 0.5958541 0.8268320 0.8408936 0.8734162 0.9191241 0.9633980 0.9933965 1.1052492 1.1394452 1.1659040 1.1756568 1.1842913 1.1998288 1.2068572 1.2207166 1.2524089 1.2757073 1.3170179 1.3305432 1.3599700 1.4141228 1.4360917 1.4938315 1.5208654 1.6161751 1.6880471 1.7481217 1.7744972 1.8063962 1.8267434 1.8673765 1.8966456 1.9333135 1.9753060 1.9938488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.36000 5889 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854576 -3.3850568 -3.3800489 -3.3796534 -3.3762171 -3.3761298 -2.0034054 -2.0033801 -2.0031922 -2.0031753 -2.0029460 -2.0029313 -2.0023829 -2.0023536 -2.0021816 -2.0020837 -1.4523307 -0.4115055 -0.3983409 -0.3657409 -0.2136158 -0.2015474 0.1986080 0.2011637 0.3226900 0.3370175 0.3486791 0.3850247 0.3933215 0.4065427 0.4167442 0.4370963 0.4639791 0.4769496 0.5143643 0.5304357 0.5713070 0.5888997 0.8260411 0.8439210 0.8803158 0.9287718 0.9753980 0.9966357 1.1012816 1.1479049 1.1697858 1.1714550 1.1886984 1.1970191 1.2100485 1.2183221 1.2469401 1.2645621 1.3244608 1.3428168 1.3732959 1.4178620 1.4559887 1.4962768 1.5485080 1.6170226 1.6850793 1.7376270 1.7599076 1.8094977 1.8259761 1.8716941 1.8805985 1.9246049 1.9732709 1.9946832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.36000 5890 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854779 -3.3852458 -3.3798658 -3.3796373 -3.3761975 -3.3761466 -2.0033884 -2.0033728 -2.0031791 -2.0031693 -2.0029274 -2.0029208 -2.0023742 -2.0023702 -2.0021806 -2.0020790 -1.4520300 -0.4108667 -0.4003426 -0.3649017 -0.2125728 -0.2007355 0.1954196 0.1990053 0.3219896 0.3367161 0.3493995 0.3904989 0.3937305 0.4049581 0.4155008 0.4364710 0.4664763 0.4770858 0.5065991 0.5195251 0.5700740 0.5824056 0.8247911 0.8498442 0.8846632 0.9382887 0.9845969 1.0013882 1.0995312 1.1542695 1.1629378 1.1745274 1.1923876 1.1955002 1.2119547 1.2159120 1.2421112 1.2526888 1.3290952 1.3583197 1.3828596 1.4228302 1.4775869 1.4983482 1.5776574 1.6187420 1.6793116 1.7167456 1.7569377 1.8014011 1.8306804 1.8631053 1.8794922 1.9194766 1.9568223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 765.627 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.36000 5891 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854945 -3.3853964 -3.3797208 -3.3796246 -3.3761823 -3.3761606 -2.0033981 -2.0033839 -2.0031779 -2.0031694 -2.0029175 -2.0029068 -2.0023867 -2.0023702 -2.0021762 -2.0020760 -1.4517914 -0.4100443 -0.4021647 -0.3642829 -0.2122276 -0.1996237 0.1919698 0.1984352 0.3212951 0.3361420 0.3499472 0.3927955 0.3956663 0.4044687 0.4145567 0.4378216 0.4693913 0.4768463 0.4987607 0.5097709 0.5692843 0.5769005 0.8234821 0.8583153 0.8870667 0.9411625 0.9920862 1.0117783 1.0990657 1.1474452 1.1671589 1.1761579 1.1930796 1.1946142 1.2105384 1.2155870 1.2371897 1.2427537 1.3323286 1.3750549 1.3872566 1.4287666 1.4980894 1.5027591 1.6051079 1.6209982 1.6699626 1.6968520 1.7568617 1.7943526 1.8259578 1.8461360 1.8891149 1.9191443 1.9479995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.36000 5892 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855065 -3.3855059 -3.3796158 -3.3796153 -3.3761714 -3.3761703 -2.0033996 -2.0033863 -2.0031740 -2.0031649 -2.0029097 -2.0028988 -2.0024050 -2.0023719 -2.0021775 -2.0020643 -1.4516186 -0.4090719 -0.4038159 -0.3638604 -0.2122396 -0.1985640 0.1894114 0.1982022 0.3208235 0.3354261 0.3503391 0.3932629 0.3970532 0.4051574 0.4139352 0.4413873 0.4718467 0.4762616 0.4916174 0.5017669 0.5687916 0.5727640 0.8224042 0.8681938 0.8888054 0.9346731 1.0042485 1.0228118 1.0962634 1.1404050 1.1715914 1.1777142 1.1898719 1.1946137 1.2094169 1.2160098 1.2292892 1.2391985 1.3345894 1.3883855 1.3917940 1.4317846 1.5081812 1.5172407 1.6162754 1.6357978 1.6582492 1.6813268 1.7588619 1.7914699 1.8112786 1.8302129 1.8954499 1.9254358 1.9502408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.36000 5893 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855724 -3.3855140 -3.3796096 -3.3795512 -3.3761766 -3.3761649 -2.0033919 -2.0033874 -2.0031761 -2.0031676 -2.0028996 -2.0028865 -2.0024038 -2.0023652 -2.0021772 -2.0020553 -1.4515138 -0.4079787 -0.4053010 -0.3636153 -0.2123435 -0.1978290 0.1878606 0.1981114 0.3205913 0.3348276 0.3505758 0.3934878 0.3972777 0.4059476 0.4136290 0.4462881 0.4702902 0.4775925 0.4872179 0.4958342 0.5685477 0.5701908 0.8217053 0.8767764 0.8915647 0.9242630 1.0174362 1.0303615 1.0903090 1.1372596 1.1736971 1.1794289 1.1870263 1.1936381 1.2090223 1.2163930 1.2234787 1.2378530 1.3359293 1.3885037 1.4069905 1.4292137 1.5164210 1.5285277 1.6174219 1.6453534 1.6557252 1.6720026 1.7641604 1.7910979 1.7942241 1.8166714 1.8973128 1.9324991 1.9638788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5217.447 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 829.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.36000 5894 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855953 -3.3855162 -3.3796083 -3.3795286 -3.3761781 -3.3761629 -2.0033963 -2.0033771 -2.0031723 -2.0031661 -2.0029133 -2.0028799 -2.0024217 -2.0023590 -2.0021840 -2.0020483 -1.4514788 -0.4070208 -0.4063872 -0.3635350 -0.2123931 -0.1975686 0.1873425 0.1980877 0.3205286 0.3345943 0.3506545 0.3935668 0.3972664 0.4062128 0.4135448 0.4491456 0.4679577 0.4789051 0.4861300 0.4932581 0.5685285 0.5692666 0.8214685 0.8799110 0.8945584 0.9181481 1.0240661 1.0323753 1.0868341 1.1364804 1.1766088 1.1771265 1.1866909 1.1929148 1.2088465 1.2165227 1.2215712 1.2374839 1.3363508 1.3884319 1.4168005 1.4236386 1.5207178 1.5317549 1.6180343 1.6424441 1.6574856 1.6723969 1.7747352 1.7750986 1.7964592 1.8097742 1.8975690 1.9351116 1.9771394 1.9986182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.36000 5895 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849201 -3.3849152 -3.3800749 -3.3800694 -3.3767160 -3.3756713 -2.0032442 -2.0032014 -2.0031929 -2.0031477 -2.0031442 -2.0030725 -2.0022690 -2.0022378 -2.0021897 -2.0021681 -1.4604924 -0.4065077 -0.3653898 -0.3572976 -0.2944343 -0.1871594 0.2114185 0.2905881 0.3085200 0.3090492 0.3541441 0.3728339 0.3786302 0.4550792 0.4611821 0.4946262 0.5121078 0.5121222 0.5509397 0.6241185 0.6555276 0.7150440 0.7161783 0.8174008 0.8598607 0.9000186 0.9445300 0.9490675 0.9862324 0.9899280 1.0775332 1.1102484 1.1146834 1.1617187 1.1628739 1.1887880 1.1966676 1.2295816 1.2583953 1.2621318 1.3155843 1.3962497 1.4147270 1.4487084 1.5587181 1.6084093 1.6107357 1.6145984 1.6313550 1.6925068 1.7872818 1.8740996 1.9015247 1.9715830 1.9853838 1.9924139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.36000 5896 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849842 -3.3849110 -3.3800777 -3.3800065 -3.3767228 -3.3756658 -2.0032470 -2.0032259 -2.0032027 -2.0031490 -2.0031433 -2.0030925 -2.0022723 -2.0022538 -2.0021951 -2.0021667 -1.4606030 -0.4071511 -0.3623369 -0.3578490 -0.2966256 -0.1868111 0.2097755 0.2912691 0.3082742 0.3092963 0.3532048 0.3753246 0.3797269 0.4552144 0.4605416 0.4954713 0.5138121 0.5164809 0.5474461 0.6264323 0.6542541 0.7145731 0.7189945 0.8118333 0.8657356 0.8936816 0.9441242 0.9545387 0.9735689 0.9926987 1.0792910 1.1046218 1.1175948 1.1615199 1.1717599 1.1870952 1.1955021 1.2278999 1.2570140 1.2592251 1.3147231 1.3995224 1.4284348 1.4453816 1.5588228 1.5927846 1.6041833 1.6146952 1.6217214 1.6882801 1.7918775 1.8799912 1.9057411 1.9740135 1.9826364 1.9931975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.36000 5897 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850060 -3.3849087 -3.3800794 -3.3799847 -3.3767250 -3.3756637 -2.0032462 -2.0032322 -2.0032011 -2.0031529 -2.0031425 -2.0031051 -2.0022760 -2.0022584 -2.0022004 -2.0021603 -1.4606401 -0.4073673 -0.3607376 -0.3585799 -0.2973884 -0.1866939 0.2092213 0.2914778 0.3081392 0.3094635 0.3528841 0.3759409 0.3803281 0.4552713 0.4603047 0.4957569 0.5143901 0.5182646 0.5459566 0.6272824 0.6537081 0.7142692 0.7202619 0.8096913 0.8683954 0.8912315 0.9440024 0.9620662 0.9629441 0.9940844 1.0802588 1.1015568 1.1193462 1.1615362 1.1787574 1.1830974 1.1944047 1.2272468 1.2569687 1.2579376 1.3144440 1.3997285 1.4352091 1.4443487 1.5593193 1.5845696 1.6015249 1.6153687 1.6192954 1.6867480 1.7936670 1.8817319 1.9081426 1.9750550 1.9815939 1.9937704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.28000 0.38000 5898 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853095 -3.3841281 -3.3809431 -3.3797782 -3.3763032 -3.3760502 -2.0033499 -2.0033401 -2.0031855 -2.0031671 -2.0029927 -2.0029521 -2.0023385 -2.0023039 -2.0021513 -2.0020841 -1.4538384 -0.4134369 -0.3879470 -0.3707787 -0.2233147 -0.2015257 0.2070508 0.2252001 0.3180889 0.3350573 0.3456487 0.3635356 0.3929608 0.4153623 0.4259020 0.4497964 0.4602408 0.4750628 0.5406289 0.5608217 0.5913542 0.6119025 0.8157079 0.8429721 0.8603636 0.9076927 0.9492079 0.9759252 1.0800139 1.1327893 1.1544111 1.1648393 1.1778896 1.1923979 1.2092020 1.2233863 1.2663411 1.2725672 1.2908541 1.3121967 1.3328151 1.3955199 1.4224120 1.4668320 1.4886717 1.6364112 1.6716692 1.7487011 1.7788163 1.8085616 1.8450155 1.8663353 1.9195417 1.9389636 1.9642130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 677.277 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.30000 0.38000 5899 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853418 -3.3844275 -3.3806542 -3.3797534 -3.3762738 -3.3760777 -2.0033769 -2.0033541 -2.0031905 -2.0031721 -2.0029857 -2.0029502 -2.0023463 -2.0023059 -2.0021535 -2.0020824 -1.4533691 -0.4136573 -0.3906491 -0.3690338 -0.2196183 -0.2022147 0.2042756 0.2175128 0.3212107 0.3355478 0.3465131 0.3685233 0.3935404 0.4121855 0.4225473 0.4457365 0.4605280 0.4755443 0.5328331 0.5543789 0.5833289 0.6061830 0.8244016 0.8397945 0.8602940 0.9150430 0.9528535 0.9864402 1.0933854 1.1362948 1.1507111 1.1692947 1.1787409 1.1991041 1.2063658 1.2231428 1.2645230 1.2854274 1.2910887 1.3146276 1.3380074 1.4074571 1.4299073 1.4839314 1.4988415 1.6249899 1.6779490 1.7494059 1.7837936 1.7955462 1.8379419 1.8619317 1.9119399 1.9498157 1.9563309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.32000 0.38000 5900 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853713 -3.3847002 -3.3803918 -3.3797306 -3.3762474 -3.3761029 -2.0034024 -2.0033655 -2.0031941 -2.0031815 -2.0029802 -2.0029498 -2.0023650 -2.0023202 -2.0021785 -2.0020921 -1.4529421 -0.4135158 -0.3932253 -0.3675744 -0.2163985 -0.2027251 0.2021085 0.2107144 0.3228305 0.3357152 0.3473648 0.3743964 0.3936296 0.4095280 0.4199014 0.4422819 0.4615413 0.4759775 0.5250413 0.5456222 0.5781861 0.5997269 0.8277476 0.8393037 0.8655715 0.9227026 0.9596847 0.9941218 1.1014925 1.1325111 1.1571021 1.1747272 1.1768083 1.2009123 1.2057571 1.2218856 1.2596476 1.2817119 1.3039166 1.3201076 1.3469578 1.4206421 1.4360736 1.4967265 1.5150634 1.6192569 1.6827294 1.7457191 1.7711901 1.7963951 1.8314061 1.8633887 1.9007323 1.9442790 1.9685219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.38000 5901 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3849429 -3.3801581 -3.3797102 -3.3762233 -3.3761251 -2.0034017 -2.0033789 -2.0031949 -2.0031810 -2.0029519 -2.0029411 -2.0023842 -2.0023524 -2.0021835 -2.0020843 -1.4525639 -0.4130538 -0.3956618 -0.3663893 -0.2138987 -0.2028447 0.2003654 0.2049734 0.3230728 0.3360223 0.3481024 0.3805299 0.3935156 0.4073288 0.4179033 0.4396733 0.4632363 0.4762988 0.5173157 0.5356563 0.5751145 0.5928364 0.8277289 0.8407365 0.8745954 0.9298449 0.9696591 0.9975546 1.1022951 1.1374083 1.1628696 1.1690119 1.1820373 1.1989515 1.2089529 1.2201590 1.2541548 1.2717823 1.3151230 1.3302469 1.3594154 1.4280157 1.4480030 1.4999442 1.5409187 1.6182131 1.6847483 1.7370730 1.7532292 1.8054935 1.8239186 1.8692078 1.8875292 1.9348425 1.9863395 1.9906109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 765.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.38000 5902 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854191 -3.3851508 -3.3799571 -3.3796926 -3.3762024 -3.3761437 -2.0033936 -2.0033800 -2.0031867 -2.0031745 -2.0029299 -2.0029250 -2.0023816 -2.0023623 -2.0021801 -2.0020795 -1.4522400 -0.4123161 -0.3979506 -0.3654581 -0.2123786 -0.2023402 0.1982570 0.2010178 0.3225266 0.3363552 0.3486228 0.3863107 0.3934773 0.4056620 0.4163951 0.4382090 0.4655019 0.4764236 0.5096867 0.5256258 0.5732051 0.5860259 0.8267665 0.8445669 0.8830630 0.9366378 0.9804916 0.9981044 1.1022625 1.1460796 1.1600813 1.1671709 1.1877502 1.1974104 1.2116979 1.2177660 1.2485460 1.2602923 1.3221000 1.3445935 1.3732736 1.4290501 1.4660378 1.5006214 1.5696330 1.6188974 1.6829301 1.7193861 1.7480848 1.8054080 1.8234350 1.8722534 1.8773378 1.9277201 1.9688592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.38000 5903 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854376 -3.3853209 -3.3797919 -3.3796781 -3.3761850 -3.3761600 -2.0033825 -2.0033753 -2.0031789 -2.0031732 -2.0029196 -2.0029158 -2.0023738 -2.0023670 -2.0021825 -2.0020831 -1.4519751 -0.4113466 -0.4000903 -0.3647559 -0.2118068 -0.2012668 0.1950016 0.1995492 0.3217900 0.3364480 0.3489540 0.3907670 0.3938011 0.4048019 0.4152408 0.4382589 0.4681293 0.4762466 0.5022894 0.5162660 0.5719424 0.5798839 0.8254952 0.8511895 0.8890504 0.9404230 0.9880731 1.0028568 1.1034458 1.1467202 1.1587223 1.1704035 1.1916091 1.1959356 1.2120870 1.2157173 1.2431520 1.2492577 1.3267487 1.3610056 1.3850517 1.4287411 1.4846083 1.5016271 1.5978818 1.6192963 1.6760953 1.7030502 1.7488805 1.7991091 1.8252398 1.8569786 1.8851689 1.9235318 1.9522627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 885.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.40000 0.38000 5904 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854516 -3.3854515 -3.3796672 -3.3796671 -3.3761722 -3.3761720 -2.0034036 -2.0033790 -2.0031801 -2.0031729 -2.0029176 -2.0029053 -2.0023881 -2.0023736 -2.0021832 -2.0020807 -1.4517731 -0.4101870 -0.4020819 -0.3642566 -0.2117983 -0.2000266 0.1921349 0.1989481 0.3211974 0.3362475 0.3491673 0.3926230 0.3949298 0.4050124 0.4143876 0.4401268 0.4703874 0.4758865 0.4956779 0.5080506 0.5710775 0.5749375 0.8242987 0.8599402 0.8929391 0.9366557 0.9958145 1.0125927 1.1022349 1.1417253 1.1640849 1.1738774 1.1916248 1.1945808 1.2098940 1.2154007 1.2358726 1.2425554 1.3299498 1.3780718 1.3926214 1.4284956 1.4980469 1.5068038 1.6128052 1.6289603 1.6662128 1.6912801 1.7534795 1.7940100 1.8193849 1.8415029 1.8921178 1.9223457 1.9455661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.38000 5905 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855395 -3.3854615 -3.3796590 -3.3795827 -3.3761800 -3.3761630 -2.0033995 -2.0033823 -2.0031758 -2.0031674 -2.0029097 -2.0028983 -2.0023953 -2.0023727 -2.0021816 -2.0020694 -1.4516367 -0.4088775 -0.4039221 -0.3639376 -0.2119717 -0.1990137 0.1901655 0.1986430 0.3208437 0.3359086 0.3493067 0.3930553 0.3957207 0.4058368 0.4138511 0.4435684 0.4699349 0.4768238 0.4910713 0.5013710 0.5703309 0.5717056 0.8234115 0.8692591 0.8961523 0.9267778 1.0069712 1.0206988 1.0968333 1.1408085 1.1679485 1.1778087 1.1879333 1.1942033 1.2082340 1.2156895 1.2279224 1.2404649 1.3320255 1.3941027 1.3964356 1.4267582 1.5036946 1.5165975 1.6109697 1.6477320 1.6587352 1.6841765 1.7614652 1.7915278 1.8057541 1.8276843 1.8960180 1.9219900 1.9531492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.44000 0.38000 5906 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854663 -3.3796552 -3.3795382 -3.3761834 -3.3761588 -2.0033833 -2.0033762 -2.0031708 -2.0031659 -2.0029150 -2.0028896 -2.0024008 -2.0023535 -2.0021861 -2.0020556 -1.4515681 -0.4075144 -0.4055430 -0.3637825 -0.2121057 -0.1984580 0.1891732 0.1985094 0.3206949 0.3356584 0.3493788 0.3932069 0.3959185 0.4063997 0.4136122 0.4469354 0.4673828 0.4785070 0.4893141 0.4970251 0.5692898 0.5707339 0.8229466 0.8758919 0.9002677 0.9164080 1.0171810 1.0232907 1.0916087 1.1413034 1.1715790 1.1788479 1.1858738 1.1932494 1.2074519 1.2158764 1.2235369 1.2397174 1.3330336 1.3968423 1.4088530 1.4210537 1.5078366 1.5214906 1.6092693 1.6519577 1.6583512 1.6843068 1.7722141 1.7887180 1.7921309 1.8185552 1.8973418 1.9219876 1.9689898 1.9955266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.38000 5907 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848787 -3.3848706 -3.3801212 -3.3801126 -3.3767068 -3.3756803 -2.0032487 -2.0032088 -2.0031980 -2.0031510 -2.0031505 -2.0030736 -2.0022731 -2.0022386 -2.0021932 -2.0021728 -1.4603284 -0.4061045 -0.3689857 -0.3570599 -0.2901679 -0.1885895 0.2147824 0.2885912 0.3086846 0.3089604 0.3554984 0.3688226 0.3777325 0.4546453 0.4626993 0.4933761 0.5081935 0.5088110 0.5552337 0.6207211 0.6538018 0.7123782 0.7153071 0.8233938 0.8550960 0.9087229 0.9436796 0.9482209 0.9919553 0.9949584 1.0750657 1.1085166 1.1151024 1.1572468 1.1622104 1.1884038 1.1959434 1.2335031 1.2610972 1.2657596 1.3187968 1.3890706 1.4060887 1.4500632 1.5583102 1.6115878 1.6224233 1.6286878 1.6466213 1.7006428 1.7789116 1.8619479 1.8916181 1.9611111 1.9778151 1.9886294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.38000 5908 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849613 -3.3848651 -3.3801241 -3.3800295 -3.3767151 -3.3756724 -2.0032431 -2.0032185 -2.0031994 -2.0031438 -2.0031431 -2.0030898 -2.0022683 -2.0022535 -2.0021962 -2.0021668 -1.4604727 -0.4069563 -0.3653737 -0.3576609 -0.2927726 -0.1881588 0.2126944 0.2896788 0.3081689 0.3092350 0.3542655 0.3721732 0.3790735 0.4549371 0.4618612 0.4945027 0.5106033 0.5134099 0.5511812 0.6248261 0.6508792 0.7123710 0.7175918 0.8175166 0.8615457 0.9015912 0.9473521 0.9489365 0.9793187 0.9985853 1.0758669 1.1023606 1.1176954 1.1603718 1.1665106 1.1878271 1.1960005 1.2313661 1.2595663 1.2630086 1.3180069 1.3917899 1.4216976 1.4470989 1.5583759 1.6027541 1.6076633 1.6279965 1.6345496 1.6968040 1.7842829 1.8648541 1.8961070 1.9639269 1.9740552 1.9891473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 968.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.94000 0.38000 5909 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850056 -3.3848605 -3.3801278 -3.3799859 -3.3767195 -3.3756686 -2.0032463 -2.0032266 -2.0032058 -2.0031452 -2.0031414 -2.0030926 -2.0022658 -2.0022532 -2.0021963 -2.0021664 -1.4605455 -0.4073879 -0.3626957 -0.3587552 -0.2941464 -0.1879397 0.2116311 0.2901773 0.3078590 0.3094896 0.3536262 0.3735075 0.3801512 0.4551229 0.4613653 0.4950716 0.5116745 0.5165514 0.5484383 0.6275051 0.6486679 0.7118334 0.7196609 0.8137821 0.8665675 0.8971291 0.9470247 0.9562843 0.9664291 1.0018541 1.0769630 1.0966718 1.1207430 1.1601163 1.1752158 1.1844020 1.1941447 1.2302503 1.2589622 1.2614701 1.3175062 1.3915728 1.4317068 1.4483805 1.5590784 1.5878899 1.6032163 1.6273656 1.6313828 1.6944396 1.7880328 1.8658263 1.8998523 1.9663327 1.9709140 1.9906614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.28000 0.40000 5910 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852665 -3.3842747 -3.3808011 -3.3798238 -3.3762825 -3.3760710 -2.0033647 -2.0033522 -2.0031915 -2.0031685 -2.0029898 -2.0029534 -2.0023447 -2.0023046 -2.0021593 -2.0020870 -1.4536483 -0.4153138 -0.3872982 -0.3699370 -0.2211047 -0.2026465 0.2069024 0.2220753 0.3201152 0.3336857 0.3462722 0.3651190 0.3940749 0.4127354 0.4249469 0.4491517 0.4601732 0.4748196 0.5361160 0.5567572 0.5900020 0.6094239 0.8177138 0.8408161 0.8589162 0.9164993 0.9580222 0.9851285 1.0776595 1.1347680 1.1438956 1.1603070 1.1788348 1.1971841 1.2066177 1.2228689 1.2672830 1.2724920 1.2905999 1.3089389 1.3310185 1.4041478 1.4400093 1.4802908 1.4998621 1.6322873 1.6659914 1.7458433 1.7803244 1.7927808 1.8373247 1.8600303 1.9129120 1.9405316 1.9636268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.30000 0.40000 5911 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852971 -3.3845612 -3.3805250 -3.3797997 -3.3762550 -3.3760976 -2.0033981 -2.0033639 -2.0031946 -2.0031811 -2.0029848 -2.0029517 -2.0023606 -2.0023080 -2.0021856 -2.0020896 -1.4532098 -0.4151960 -0.3900566 -0.3683761 -0.2175320 -0.2034263 0.2044169 0.2150796 0.3224752 0.3339493 0.3471226 0.3704397 0.3942049 0.4100606 0.4218529 0.4454948 0.4610484 0.4752232 0.5282705 0.5491880 0.5837917 0.6034757 0.8262371 0.8383654 0.8590084 0.9258905 0.9603063 0.9941914 1.0911830 1.1309350 1.1463884 1.1672574 1.1754162 1.2014309 1.2052010 1.2224933 1.2651259 1.2865258 1.2892007 1.3110368 1.3366837 1.4169421 1.4463234 1.4977605 1.5118892 1.6230304 1.6738583 1.7442667 1.7676015 1.7869696 1.8329820 1.8608437 1.9042992 1.9510948 1.9632617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.40000 5912 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853247 -3.3848188 -3.3802762 -3.3797778 -3.3762289 -3.3761212 -2.0033872 -2.0033687 -2.0031921 -2.0031770 -2.0029636 -2.0029378 -2.0023795 -2.0023242 -2.0021921 -2.0020827 -1.4528160 -0.4147113 -0.3927159 -0.3670956 -0.2144879 -0.2039741 0.2024010 0.2090219 0.3233471 0.3343768 0.3478459 0.3762009 0.3939742 0.4079187 0.4194206 0.4425135 0.4626072 0.4755286 0.5205414 0.5403620 0.5796874 0.5968981 0.8287177 0.8387390 0.8655907 0.9343450 0.9657790 0.9987148 1.0996452 1.1291556 1.1526206 1.1681742 1.1750939 1.2009486 1.2079403 1.2214821 1.2606110 1.2793566 1.3031313 1.3184043 1.3461606 1.4311853 1.4497837 1.5042496 1.5344893 1.6192896 1.6807747 1.7371136 1.7463447 1.7952283 1.8249795 1.8670541 1.8939915 1.9458405 1.9789189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.40000 5913 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853486 -3.3850448 -3.3800579 -3.3797582 -3.3762066 -3.3761415 -2.0033900 -2.0033743 -2.0031856 -2.0031728 -2.0029399 -2.0029286 -2.0023697 -2.0023455 -2.0021864 -2.0020835 -1.4524727 -0.4139029 -0.3952644 -0.3660776 -0.2123322 -0.2039603 0.2005258 0.2042007 0.3230852 0.3351300 0.3482859 0.3818750 0.3936898 0.4062660 0.4175645 0.4404239 0.4647076 0.4756582 0.5130212 0.5312302 0.5769845 0.5900506 0.8283619 0.8408747 0.8758172 0.9403428 0.9748757 0.9980290 1.1033345 1.1359202 1.1570606 1.1594361 1.1820734 1.2000021 1.2109411 1.2198766 1.2552492 1.2682738 1.3136192 1.3308285 1.3589592 1.4396557 1.4570945 1.5045530 1.5623670 1.6183894 1.6845313 1.7200972 1.7384637 1.8026949 1.8181483 1.8731595 1.8836598 1.9382209 1.9804831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.40000 5914 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853687 -3.3852342 -3.3798746 -3.3797422 -3.3761874 -3.3761587 -2.0033855 -2.0033776 -2.0031817 -2.0031704 -2.0029294 -2.0029226 -2.0023661 -2.0023551 -2.0021848 -2.0020829 -1.4521849 -0.4128164 -0.3976952 -0.3652968 -0.2113672 -0.2031103 0.1979386 0.2014104 0.3223697 0.3358815 0.3484216 0.3868506 0.3935685 0.4052339 0.4161462 0.4394952 0.4671016 0.4755531 0.5058962 0.5224923 0.5751213 0.5835056 0.8272968 0.8454842 0.8855074 0.9433190 0.9846162 0.9963908 1.1063452 1.1426509 1.1517954 1.1626226 1.1875753 1.1985410 1.2123792 1.2176626 1.2496493 1.2567371 1.3202735 1.3464824 1.3731585 1.4379687 1.4720327 1.5034977 1.5905681 1.6172026 1.6818684 1.7056473 1.7388187 1.8022587 1.8187483 1.8661759 1.8844829 1.9312349 1.9628529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.40000 5915 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853852 -3.3853851 -3.3797303 -3.3797295 -3.3761728 -3.3761724 -2.0033977 -2.0033813 -2.0031865 -2.0031725 -2.0029222 -2.0029189 -2.0023772 -2.0023704 -2.0021837 -2.0020829 -1.4519567 -0.4114974 -0.4000040 -0.3647261 -0.2112986 -0.2017421 0.1950058 0.2002229 0.3216713 0.3363790 0.3483598 0.3903497 0.3937225 0.4050750 0.4150532 0.4399825 0.4691358 0.4754040 0.4996218 0.5145503 0.5736811 0.5779553 0.8260700 0.8526351 0.8929174 0.9408478 0.9899101 1.0026619 1.1066014 1.1415378 1.1555851 1.1677099 1.1905787 1.1963078 1.2116701 1.2154104 1.2433115 1.2473468 1.3247239 1.3635993 1.3863331 1.4332405 1.4860497 1.5032698 1.6079710 1.6226257 1.6737701 1.6977265 1.7450058 1.7977146 1.8199154 1.8528041 1.8898699 1.9244266 1.9496047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.40000 5916 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854945 -3.3853969 -3.3797202 -3.3796251 -3.3761823 -3.3761613 -2.0033979 -2.0033730 -2.0031758 -2.0031668 -2.0029186 -2.0029133 -2.0023928 -2.0023715 -2.0021856 -2.0020722 -1.4517913 -0.4099942 -0.4021812 -0.3643395 -0.2115631 -0.2004372 0.1927183 0.1995988 0.3211813 0.3365914 0.3482365 0.3919724 0.3941558 0.4057284 0.4142560 0.4419107 0.4691789 0.4762214 0.4950209 0.5077083 0.5719147 0.5744905 0.8250285 0.8613327 0.8982522 0.9320326 0.9968389 1.0112067 1.1017567 1.1430429 1.1606328 1.1735877 1.1896154 1.1949240 1.2091498 1.2150962 1.2342698 1.2436702 1.3276897 1.3809450 1.3964026 1.4277596 1.4931202 1.5069555 1.6039480 1.6433937 1.6659631 1.6945103 1.7556645 1.7934086 1.8142491 1.8399385 1.8941472 1.9167552 1.9488012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1422.940 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.42000 0.40000 5917 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855608 -3.3854040 -3.3797144 -3.3795601 -3.3761879 -3.3761548 -2.0033892 -2.0033740 -2.0031723 -2.0031607 -2.0029095 -2.0029081 -2.0023921 -2.0023631 -2.0021846 -2.0020638 -1.4516911 -0.4083817 -0.4041836 -0.3641164 -0.2118199 -0.1995503 0.1913152 0.1992665 0.3209191 0.3366243 0.3481418 0.3924701 0.3944956 0.4065211 0.4137730 0.4445566 0.4671204 0.4778634 0.4928420 0.5024668 0.5697853 0.5734017 0.8243521 0.8694350 0.9030904 0.9204552 1.0059796 1.0155215 1.0959397 1.1455820 1.1654353 1.1786463 1.1860423 1.1941122 1.2071923 1.2151791 1.2274271 1.2421249 1.3294070 1.3970510 1.4022572 1.4209886 1.4950725 1.5114815 1.5996696 1.6569808 1.6602362 1.6965713 1.7684391 1.7900328 1.8024481 1.8297610 1.8971131 1.9109604 1.9589587 1.9965724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.440 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.40000 5918 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855834 -3.3854071 -3.3797125 -3.3795380 -3.3761899 -3.3761527 -2.0033824 -2.0033758 -2.0031714 -2.0031658 -2.0029181 -2.0028996 -2.0024006 -2.0023550 -2.0021869 -2.0020587 -1.4516576 -0.4072162 -0.4054769 -0.3640436 -0.2119196 -0.1992399 0.1908442 0.1991600 0.3208399 0.3366142 0.3481074 0.3925805 0.3945920 0.4068421 0.4136090 0.4459587 0.4657829 0.4786309 0.4925287 0.5002237 0.5689422 0.5731552 0.8241191 0.8730402 0.9098409 0.9102776 1.0127823 1.0139645 1.0935389 1.1464285 1.1681612 1.1800140 1.1846580 1.1932508 1.2063725 1.2150581 1.2249323 1.2416371 1.3299211 1.4038965 1.4089846 1.4127372 1.4958357 1.5127873 1.5982495 1.6579574 1.6609312 1.6991113 1.7778704 1.7886861 1.7926109 1.8255619 1.8984216 1.9086689 1.9707751 1.9833364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 795.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.40000 5919 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848298 -3.3848166 -3.3801775 -3.3801645 -3.3766945 -3.3756915 -2.0032626 -2.0032186 -2.0032062 -2.0031606 -2.0031420 -2.0030766 -2.0023001 -2.0022693 -2.0021975 -2.0021731 -1.4601332 -0.4054938 -0.3729495 -0.3567769 -0.2856705 -0.1900645 0.2184936 0.2860837 0.3089497 0.3092115 0.3571145 0.3640421 0.3765794 0.4540534 0.4643644 0.4918574 0.5040056 0.5053365 0.5598266 0.6156413 0.6538203 0.7095102 0.7152243 0.8277988 0.8515514 0.9163712 0.9382760 0.9522828 0.9918527 1.0045995 1.0746483 1.1081511 1.1161244 1.1532686 1.1642922 1.1873818 1.1946566 1.2375108 1.2636928 1.2688047 1.3215778 1.3831191 1.3971839 1.4509265 1.5581540 1.6137513 1.6345109 1.6418343 1.6629423 1.7059529 1.7740263 1.8542224 1.8834678 1.9510730 1.9712794 1.9861992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.40000 5920 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849301 -3.3848110 -3.3801804 -3.3800625 -3.3767056 -3.3756815 -2.0032500 -2.0032277 -2.0032024 -2.0031523 -2.0031459 -2.0030748 -2.0022776 -2.0022605 -2.0021926 -2.0021674 -1.4603088 -0.4065433 -0.3689239 -0.3574195 -0.2885648 -0.1895678 0.2160311 0.2876000 0.3083073 0.3093043 0.3556013 0.3681679 0.3781398 0.4545375 0.4633863 0.4932620 0.5070046 0.5098388 0.5553584 0.6210828 0.6497300 0.7101512 0.7164199 0.8230331 0.8569342 0.9104545 0.9431969 0.9499205 0.9848129 1.0039936 1.0741261 1.1018166 1.1183032 1.1580486 1.1640654 1.1876190 1.1959243 1.2348529 1.2619850 1.2664834 1.3211682 1.3847862 1.4141220 1.4477161 1.5578633 1.6101543 1.6146065 1.6416031 1.6487464 1.7047242 1.7776295 1.8532323 1.8873484 1.9536697 1.9665971 1.9861849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 821.759 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.40000 5921 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849954 -3.3848035 -3.3801858 -3.3799971 -3.3767120 -3.3756755 -2.0032460 -2.0032269 -2.0032043 -2.0031480 -2.0031418 -2.0030903 -2.0022776 -2.0022551 -2.0022003 -2.0021568 -1.4604153 -0.4071856 -0.3655406 -0.3586545 -0.2904065 -0.1892622 0.2145172 0.2884556 0.3078337 0.3095417 0.3546503 0.3702727 0.3795794 0.4549133 0.4626489 0.4941210 0.5085300 0.5138005 0.5516544 0.6260100 0.6453691 0.7095450 0.7187146 0.8184155 0.8634352 0.9050598 0.9488471 0.9503383 0.9714676 1.0086579 1.0742127 1.0943144 1.1220899 1.1595556 1.1704177 1.1856861 1.1942542 1.2331498 1.2610296 1.2650230 1.3205119 1.3839740 1.4270870 1.4500580 1.5587046 1.5947660 1.6059804 1.6378191 1.6462189 1.7029397 1.7827534 1.8517000 1.8914737 1.9558464 1.9621116 1.9886719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.40000 5922 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3848008 -3.3801873 -3.3799744 -3.3767139 -3.3756734 -2.0032393 -2.0032220 -2.0032081 -2.0031463 -2.0031309 -2.0030742 -2.0022727 -2.0022477 -2.0021866 -2.0021597 -1.4604510 -0.4074018 -0.3638353 -0.3596218 -0.2910395 -0.1891588 0.2140075 0.2887304 0.3076754 0.3096405 0.3543295 0.3708848 0.3801746 0.4550632 0.4623696 0.4944185 0.5090421 0.5153938 0.5501367 0.6284295 0.6430911 0.7093293 0.7196272 0.8166225 0.8663517 0.9028208 0.9487818 0.9591481 0.9599314 1.0106326 1.0746052 1.0911577 1.1235672 1.1595598 1.1773598 1.1819649 1.1928199 1.2328224 1.2608520 1.2648516 1.3203167 1.3836817 1.4298719 1.4542379 1.5591902 1.5868953 1.6035343 1.6357159 1.6468053 1.7023601 1.7850083 1.8511502 1.8929761 1.9589853 1.9592190 1.9894403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.28000 0.42000 5923 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852121 -3.3844138 -3.3806657 -3.3798786 -3.3762621 -3.3760918 -2.0033693 -2.0033622 -2.0031997 -2.0031767 -2.0029784 -2.0029452 -2.0023137 -2.0022989 -2.0021757 -2.0020859 -1.4534882 -0.4169233 -0.3867002 -0.3692174 -0.2189723 -0.2038927 0.2070639 0.2192783 0.3218134 0.3322677 0.3468263 0.3667456 0.3949605 0.4105174 0.4241817 0.4487043 0.4605629 0.4743151 0.5318263 0.5527438 0.5898894 0.6069830 0.8195855 0.8389320 0.8573439 0.9255037 0.9661933 0.9937088 1.0770773 1.1328322 1.1346238 1.1589040 1.1746046 1.2009082 1.2058771 1.2225411 1.2672736 1.2724482 1.2909688 1.3060471 1.3296224 1.4110318 1.4574134 1.4963862 1.5111290 1.6278193 1.6634498 1.7408342 1.7658266 1.7794804 1.8314804 1.8598506 1.9065755 1.9468136 1.9682793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.30000 0.42000 5924 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852410 -3.3846862 -3.3804029 -3.3798559 -3.3762351 -3.3761168 -2.0033826 -2.0033602 -2.0031947 -2.0031854 -2.0029586 -2.0029420 -2.0023477 -2.0023132 -2.0021807 -2.0020853 -1.4530831 -0.4164431 -0.3895461 -0.3678488 -0.2154945 -0.2047914 0.2048012 0.2130213 0.3234242 0.3325265 0.3476551 0.3720951 0.3946741 0.4083644 0.4213229 0.4454696 0.4620181 0.4746082 0.5240950 0.5448132 0.5848767 0.6008962 0.8277117 0.8372246 0.8580711 0.9365991 0.9669294 0.9995525 1.0914444 1.1254801 1.1414665 1.1664137 1.1684081 1.2026943 1.2070748 1.2220200 1.2652339 1.2870535 1.2884834 1.3082684 1.3359336 1.4243900 1.4615791 1.5081442 1.5291167 1.6207338 1.6736394 1.7360509 1.7414046 1.7844765 1.8246766 1.8658126 1.8990444 1.9538109 1.9737119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5404.045 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.42000 5925 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852670 -3.3849288 -3.3801688 -3.3798353 -3.3762111 -3.3761386 -2.0033868 -2.0033632 -2.0031886 -2.0031778 -2.0029527 -2.0029286 -2.0023683 -2.0023407 -2.0021884 -2.0020887 -1.4527245 -0.4155943 -0.3923201 -0.3667500 -0.2126316 -0.2053693 0.2028112 0.2077955 0.3236263 0.3333333 0.3481860 0.3775269 0.3941901 0.4067464 0.4190673 0.4429292 0.4640124 0.4747526 0.5166579 0.5364656 0.5813520 0.5942985 0.8294252 0.8384237 0.8657929 0.9458677 0.9706902 0.9992944 1.1015089 1.1267912 1.1471908 1.1572805 1.1760359 1.2021365 1.2100514 1.2211436 1.2610008 1.2770062 1.3027243 1.3176136 1.3455930 1.4389478 1.4615968 1.5091372 1.5557680 1.6176876 1.6828156 1.7200109 1.7296780 1.7928195 1.8172164 1.8719167 1.8911460 1.9496040 1.9823998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1076.096 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.34000 0.42000 5926 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852890 -3.3851369 -3.3799678 -3.3798179 -3.3761907 -3.3761575 -2.0033822 -2.0033761 -2.0031895 -2.0031770 -2.0029413 -2.0029266 -2.0023644 -2.0023567 -2.0021870 -2.0020883 -1.4524174 -0.4144221 -0.3950104 -0.3658971 -0.2109847 -0.2050555 0.2006040 0.2040571 0.3230197 0.3345043 0.3483028 0.3825660 0.3937902 0.4056617 0.4173237 0.4412812 0.4662435 0.4747340 0.5097221 0.5283636 0.5787825 0.5876638 0.8288599 0.8412848 0.8767921 0.9501889 0.9789639 0.9944957 1.1076304 1.1340411 1.1484016 1.1534292 1.1826695 1.2008155 1.2117611 1.2195726 1.2559224 1.2651389 1.3124569 1.3317445 1.3585105 1.4483564 1.4630132 1.5070206 1.5834070 1.6150226 1.6862931 1.7055239 1.7278246 1.7999164 1.8127236 1.8712626 1.8877060 1.9415966 1.9735385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.42000 5927 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853071 -3.3853070 -3.3798033 -3.3798029 -3.3761732 -3.3761728 -2.0033797 -2.0033777 -2.0031822 -2.0031715 -2.0029224 -2.0029207 -2.0023675 -2.0023598 -2.0021811 -2.0020831 -1.4521664 -0.4129747 -0.3976075 -0.3652611 -0.2107596 -0.2036729 0.1978617 0.2020823 0.3222475 0.3356478 0.3480561 0.3866538 0.3935974 0.4052764 0.4159684 0.4407224 0.4680856 0.4747971 0.5036715 0.5208986 0.5766151 0.5817877 0.8277647 0.8465846 0.8871943 0.9485041 0.9866822 0.9932280 1.1093811 1.1391692 1.1477250 1.1599218 1.1874437 1.1989429 1.2125074 1.2171777 1.2505851 1.2537981 1.3187648 1.3485156 1.3729787 1.4441155 1.4738042 1.5042001 1.6021513 1.6171590 1.6806665 1.7005186 1.7346689 1.8004550 1.8145152 1.8620416 1.8901087 1.9310686 1.9597056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.42000 5928 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853211 -3.3797922 -3.3796781 -3.3761848 -3.3761598 -2.0033891 -2.0033798 -2.0031788 -2.0031662 -2.0029224 -2.0029163 -2.0023775 -2.0023703 -2.0021832 -2.0020725 -1.4519749 -0.4113047 -0.4000979 -0.3648139 -0.2111470 -0.2020565 0.1953851 0.2010354 0.3216180 0.3365668 0.3476063 0.3893177 0.3936009 0.4056898 0.4149071 0.4413473 0.4683050 0.4756639 0.4991109 0.5142847 0.5738701 0.5780434 0.8266408 0.8540297 0.8953988 0.9405405 0.9892533 1.0015145 1.1049126 1.1436246 1.1530497 1.1675598 1.1894404 1.1963525 1.2111610 1.2148932 1.2419431 1.2475647 1.3228359 1.3663149 1.3870121 1.4356970 1.4824893 1.5025387 1.5969727 1.6374738 1.6729466 1.7013277 1.7474131 1.7970746 1.8158312 1.8511829 1.8923666 1.9183112 1.9524309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.42000 5929 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853307 -3.3797847 -3.3795932 -3.3761927 -3.3761510 -2.0033878 -2.0033723 -2.0031753 -2.0031669 -2.0029245 -2.0029183 -2.0023915 -2.0023622 -2.0021891 -2.0020694 -1.4518458 -0.4094819 -0.4024459 -0.3645308 -0.2115732 -0.2007992 0.1936523 0.2004223 0.3212176 0.3371958 0.3471547 0.3906176 0.3937035 0.4065647 0.4141269 0.4428922 0.4667400 0.4772155 0.4966339 0.5088132 0.5708089 0.5765600 0.8257833 0.8622002 0.9012862 0.9293431 0.9950801 1.0073960 1.0989021 1.1482726 1.1591286 1.1748396 1.1876740 1.1949721 1.2081742 1.2143806 1.2330998 1.2449127 1.3253638 1.3838867 1.3983912 1.4259884 1.4842435 1.5037013 1.5902067 1.6537390 1.6666643 1.7069056 1.7623780 1.7924806 1.8111376 1.8414418 1.8938699 1.9074883 1.9542230 1.9978014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.42000 0.42000 5930 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855704 -3.3853352 -3.3797808 -3.3795500 -3.3761962 -3.3761468 -2.0033826 -2.0033677 -2.0031688 -2.0031635 -2.0029224 -2.0029143 -2.0023969 -2.0023619 -2.0021875 -2.0020674 -1.4517808 -0.4077318 -0.4044516 -0.3643939 -0.2118233 -0.2001295 0.1927743 0.2001271 0.3210327 0.3375144 0.3468773 0.3910801 0.3937793 0.4072348 0.4136911 0.4443683 0.4650359 0.4783049 0.4960993 0.5052742 0.5690158 0.5760232 0.8253291 0.8682191 0.9054866 0.9198846 1.0015835 1.0081944 1.0953792 1.1506783 1.1638788 1.1805260 1.1845496 1.1939278 1.2060099 1.2143541 1.2278943 1.2437849 1.3266081 1.3997104 1.4051045 1.4148722 1.4831841 1.5048896 1.5867275 1.6602497 1.6643967 1.7132839 1.7755497 1.7887919 1.8024165 1.8354755 1.8954870 1.9011694 1.9638850 1.9814058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 825.322 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.42000 5931 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847704 -3.3847530 -3.3802442 -3.3802260 -3.3766807 -3.3757041 -2.0032831 -2.0032102 -2.0032018 -2.0031643 -2.0031414 -2.0030750 -2.0023010 -2.0022830 -2.0021974 -2.0021510 -1.4599099 -0.4046889 -0.3771660 -0.3564527 -0.2810511 -0.1915499 0.2224475 0.2831350 0.3090344 0.3100840 0.3586335 0.3589795 0.3751753 0.4532794 0.4660700 0.4900600 0.4998347 0.5017299 0.5646400 0.6096778 0.6547042 0.7065365 0.7161463 0.8284670 0.8516243 0.9195523 0.9330073 0.9592335 0.9892091 1.0154856 1.0757832 1.1097677 1.1174903 1.1520060 1.1672110 1.1858929 1.1927913 1.2412522 1.2659626 1.2708213 1.3236445 1.3790420 1.3884691 1.4512859 1.5579521 1.6142630 1.6461234 1.6525389 1.6795651 1.7053294 1.7764454 1.8511825 1.8781292 1.9419044 1.9659786 1.9849621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.42000 5932 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848902 -3.3847477 -3.3802461 -3.3801054 -3.3766936 -3.3756925 -2.0032643 -2.0032305 -2.0032016 -2.0031642 -2.0031454 -2.0030821 -2.0022816 -2.0022698 -2.0021941 -2.0021685 -1.4601137 -0.4059171 -0.3728529 -0.3571311 -0.2841361 -0.1910037 0.2196957 0.2850524 0.3085723 0.3096662 0.3571925 0.3634085 0.3769398 0.4539740 0.4650454 0.4917466 0.5031405 0.5060779 0.5598563 0.6156629 0.6503341 0.7077924 0.7159448 0.8271346 0.8533836 0.9180846 0.9375915 0.9525401 0.9885762 1.0099485 1.0743551 1.1035513 1.1194048 1.1544208 1.1653640 1.1861856 1.1954405 1.2384473 1.2641479 1.2692434 1.3238052 1.3788211 1.4061482 1.4477328 1.5573479 1.6119917 1.6258643 1.6550593 1.6629094 1.7094934 1.7747844 1.8461801 1.8807095 1.9439797 1.9602692 1.9842762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.42000 5933 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849752 -3.3847377 -3.3802531 -3.3800188 -3.3767025 -3.3756842 -2.0032525 -2.0032306 -2.0032034 -2.0031522 -2.0031448 -2.0030918 -2.0022883 -2.0022655 -2.0022026 -2.0021673 -1.4602515 -0.4067606 -0.3689682 -0.3584387 -0.2863236 -0.1906272 0.2178013 0.2862938 0.3080550 0.3097067 0.3559451 0.3662611 0.3786622 0.4545773 0.4641189 0.4928947 0.5050742 0.5103779 0.5554122 0.6219409 0.6447379 0.7073543 0.7178195 0.8228037 0.8599055 0.9140505 0.9438298 0.9498648 0.9776856 1.0135889 1.0729397 1.0951001 1.1235824 1.1587882 1.1667207 1.1850572 1.1947597 1.2360862 1.2628860 1.2683765 1.3231230 1.3772353 1.4217830 1.4496607 1.5580064 1.6030220 1.6094351 1.6489222 1.6603690 1.7111315 1.7786800 1.8411691 1.8843516 1.9443926 1.9552350 1.9877141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.42000 5934 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850191 -3.3847325 -3.3802565 -3.3799746 -3.3767063 -3.3756803 -2.0032481 -2.0032251 -2.0032039 -2.0031476 -2.0031316 -2.0030849 -2.0022824 -2.0022601 -2.0021966 -2.0021645 -1.4603210 -0.4071889 -0.3661032 -0.3599652 -0.2874604 -0.1904350 0.2168382 0.2868942 0.3077650 0.3097908 0.3553048 0.3675289 0.3797559 0.4549546 0.4635548 0.4934786 0.5060394 0.5131088 0.5525646 0.6276216 0.6392477 0.7070291 0.7191806 0.8197557 0.8651844 0.9106328 0.9473262 0.9540877 0.9649169 1.0176319 1.0724511 1.0892906 1.1261582 1.1596597 1.1738915 1.1825984 1.1918189 1.2351461 1.2622392 1.2682528 1.3227193 1.3763427 1.4264549 1.4579715 1.5583753 1.5901130 1.6047303 1.6434479 1.6622130 1.7110440 1.7828856 1.8385290 1.8856448 1.9462556 1.9525757 1.9895370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.28000 0.44000 5935 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851467 -3.3845450 -3.3805380 -3.3799449 -3.3762409 -3.3761128 -2.0033784 -2.0033719 -2.0032005 -2.0031825 -2.0029613 -2.0029444 -2.0023274 -2.0023068 -2.0021813 -2.0020864 -1.4533609 -0.4182166 -0.3861976 -0.3686373 -0.2169398 -0.2052407 0.2075186 0.2168021 0.3231987 0.3309185 0.3473345 0.3682075 0.3955961 0.4087572 0.4235916 0.4484002 0.4614192 0.4735178 0.5280188 0.5493007 0.5905125 0.6046706 0.8212077 0.8373795 0.8559699 0.9337963 0.9736660 1.0001473 1.0793354 1.1242702 1.1309990 1.1596016 1.1662399 1.2037243 1.2067783 1.2217037 1.2669177 1.2723663 1.2918114 1.3037850 1.3286008 1.4160887 1.4734817 1.5107536 1.5248609 1.6229737 1.6648496 1.7289342 1.7427158 1.7753056 1.8221971 1.8654692 1.9014043 1.9544610 1.9768656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.30000 0.44000 5936 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851741 -3.3848027 -3.3802887 -3.3799231 -3.3762152 -3.3761361 -2.0033774 -2.0033707 -2.0031912 -2.0031766 -2.0029568 -2.0029375 -2.0023521 -2.0023209 -2.0021885 -2.0020934 -1.4529911 -0.4173577 -0.3891573 -0.3674651 -0.2135208 -0.2062914 0.2053812 0.2113483 0.3240799 0.3313863 0.3480690 0.3733511 0.3949673 0.4071311 0.4209400 0.4455676 0.4633391 0.4736950 0.5206422 0.5415474 0.5862196 0.5985606 0.8288548 0.8363637 0.8574800 0.9462511 0.9730176 1.0009155 1.0950962 1.1209412 1.1366827 1.1555925 1.1696085 1.2040550 1.2090945 1.2216470 1.2648203 1.2853055 1.2901606 1.3062745 1.3354078 1.4297271 1.4746495 1.5137515 1.5496568 1.6173614 1.6778446 1.7155949 1.7262344 1.7817072 1.8163351 1.8712687 1.8961524 1.9591345 1.9803721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.32000 0.44000 5937 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851982 -3.3850287 -3.3800709 -3.3799033 -3.3761929 -3.3761564 -2.0033794 -2.0033639 -2.0031888 -2.0031751 -2.0029506 -2.0029264 -2.0023555 -2.0023431 -2.0021886 -2.0020865 -1.4526689 -0.4161320 -0.3920705 -0.3665466 -0.2108784 -0.2068565 0.2032225 0.2071077 0.3237247 0.3326310 0.3483519 0.3782839 0.3943149 0.4060417 0.4188321 0.4434169 0.4654738 0.4737819 0.5138355 0.5339712 0.5829096 0.5921526 0.8300169 0.8383338 0.8660025 0.9565250 0.9745109 0.9955865 1.1066796 1.1245042 1.1429176 1.1470416 1.1771384 1.2029923 1.2109854 1.2209860 1.2610064 1.2749777 1.3026980 1.3174117 1.3452922 1.4438459 1.4705918 1.5113361 1.5764298 1.6132291 1.6881203 1.7032574 1.7180228 1.7903745 1.8114770 1.8733888 1.8924700 1.9536990 1.9786146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 793.627 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.44000 5938 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852184 -3.3852182 -3.3798878 -3.3798874 -3.3761742 -3.3761737 -2.0033822 -2.0033680 -2.0031880 -2.0031760 -2.0029317 -2.0029204 -2.0023649 -2.0023513 -2.0021834 -2.0020874 -1.4523988 -0.4145882 -0.3949231 -0.3658527 -0.2102011 -0.2057794 0.2006425 0.2044571 0.3229221 0.3341798 0.3481326 0.3825735 0.3938435 0.4055354 0.4171713 0.4420945 0.4671643 0.4740466 0.5079319 0.5269798 0.5799545 0.5862337 0.8293442 0.8419160 0.8773185 0.9584388 0.9816856 0.9884243 1.1105648 1.1321273 1.1434052 1.1509718 1.1829336 1.2011954 1.2120035 1.2192650 1.2563677 1.2625562 1.3116527 1.3329326 1.3582613 1.4533215 1.4658765 1.5073357 1.5954335 1.6128475 1.6865093 1.7001403 1.7232062 1.7980399 1.8093521 1.8683116 1.8923720 1.9411865 1.9702361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.36000 0.44000 5939 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853691 -3.3852340 -3.3798750 -3.3797425 -3.3761871 -3.3761592 -2.0033874 -2.0033771 -2.0031863 -2.0031685 -2.0029243 -2.0029194 -2.0023774 -2.0023663 -2.0021833 -2.0020838 -1.4521847 -0.4127814 -0.3976976 -0.3653526 -0.2107696 -0.2038098 0.1980644 0.2029565 0.3221608 0.3357003 0.3475116 0.3857946 0.3935894 0.4057382 0.4158438 0.4417028 0.4674390 0.4750592 0.5034023 0.5207687 0.5763772 0.5821823 0.8282857 0.8477543 0.8878568 0.9512647 0.9850016 0.9916425 1.1064367 1.1399964 1.1480113 1.1600050 1.1867913 1.1984577 1.2120454 1.2165142 1.2505197 1.2519996 1.3173243 1.3506952 1.3728354 1.4467534 1.4714100 1.5029757 1.5901989 1.6310034 1.6788574 1.7045555 1.7377748 1.8001051 1.8116832 1.8598671 1.8921528 1.9255169 1.9617131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 839.680 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.44000 5940 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854783 -3.3852457 -3.3798657 -3.3796374 -3.3761972 -3.3761480 -2.0033883 -2.0033736 -2.0031806 -2.0031690 -2.0029268 -2.0029222 -2.0023762 -2.0023705 -2.0021874 -2.0020770 -1.4520297 -0.4107795 -0.4003611 -0.3650182 -0.2114188 -0.2021392 0.1960747 0.2020186 0.3216074 0.3370401 0.3466837 0.3877668 0.3934936 0.4065618 0.4147733 0.4421789 0.4662259 0.4765983 0.5007086 0.5154799 0.5724469 0.5802180 0.8273092 0.8551536 0.8959543 0.9398268 0.9870750 0.9986802 1.1004181 1.1463768 1.1556899 1.1693247 1.1879623 1.1959575 1.2104064 1.2140343 1.2401859 1.2484623 1.3209024 1.3691742 1.3871680 1.4350151 1.4744633 1.5001775 1.5812939 1.6482214 1.6722899 1.7138601 1.7547538 1.7971247 1.8135494 1.8516435 1.8897349 1.9121056 1.9568654 1.9985230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.44000 5941 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855447 -3.3852531 -3.3798600 -3.3795731 -3.3762028 -3.3761415 -2.0033876 -2.0033755 -2.0031790 -2.0031642 -2.0029369 -2.0029175 -2.0023948 -2.0023634 -2.0021899 -2.0020726 -1.4519358 -0.4087220 -0.4028029 -0.3648271 -0.2118654 -0.2010710 0.1948561 0.2014705 0.3212887 0.3380348 0.3459324 0.3887103 0.3934724 0.4075127 0.4139865 0.4430813 0.4645803 0.4778180 0.4998692 0.5115014 0.5696301 0.5793148 0.8266568 0.8621391 0.9008682 0.9295670 0.9915057 1.0012752 1.0964390 1.1516022 1.1608592 1.1772680 1.1867212 1.1948753 1.2068907 1.2132702 1.2325266 1.2464193 1.3228853 1.3870334 1.3982709 1.4221271 1.4721294 1.4995135 1.5755239 1.6584225 1.6684047 1.7248040 1.7701211 1.7926028 1.8103067 1.8457682 1.8864168 1.9045381 1.9586080 1.9828230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 644.989 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.160 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.42000 0.44000 5942 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855674 -3.3852552 -3.3798579 -3.3795505 -3.3762046 -3.3761388 -2.0033726 -2.0033661 -2.0031685 -2.0031633 -2.0029368 -2.0029183 -2.0023962 -2.0023514 -2.0021865 -2.0020683 -1.4519043 -0.4074204 -0.4042302 -0.3647650 -0.2120219 -0.2007056 0.1944483 0.2012877 0.3211868 0.3384255 0.3456131 0.3889762 0.3934743 0.4079421 0.4136710 0.4435583 0.4638091 0.4782561 0.4999172 0.5098721 0.5686303 0.5790451 0.8264307 0.8652587 0.9024648 0.9252899 0.9944068 1.0009100 1.0952289 1.1543930 1.1616387 1.1820228 1.1851067 1.1946143 1.2051258 1.2131744 1.2297347 1.2457355 1.3235927 1.3999006 1.4014816 1.4124321 1.4702523 1.4994439 1.5736991 1.6611695 1.6676759 1.7302434 1.7764209 1.7917721 1.8061857 1.8434590 1.8849886 1.9024505 1.9665680 1.9695671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 964.674 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.84000 0.44000 5943 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847024 -3.3846805 -3.3803191 -3.3802962 -3.3766647 -3.3757189 -2.0032892 -2.0032131 -2.0032047 -2.0031666 -2.0031400 -2.0030752 -2.0023025 -2.0022820 -2.0021987 -2.0021508 -1.4596617 -0.4037184 -0.3815256 -0.3560923 -0.2764014 -0.1930105 0.2265251 0.2798107 0.3092266 0.3112448 0.3527833 0.3610779 0.3735374 0.4523115 0.4676651 0.4880157 0.4959552 0.4980249 0.5696063 0.6035550 0.6555988 0.7035487 0.7181985 0.8254778 0.8554851 0.9166576 0.9279908 0.9707865 0.9840628 1.0275565 1.0773782 1.1137282 1.1192265 1.1535167 1.1709296 1.1835136 1.1909008 1.2454358 1.2685986 1.2718318 1.3244994 1.3770895 1.3801740 1.4512546 1.5575800 1.6117258 1.6565257 1.6588040 1.6964925 1.7011925 1.7867801 1.8521532 1.8769430 1.9344045 1.9623821 1.9851538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.44000 5944 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848398 -3.3846752 -3.3803210 -3.3801584 -3.3766797 -3.3757050 -2.0032860 -2.0032193 -2.0032045 -2.0031799 -2.0031415 -2.0030811 -2.0023026 -2.0022833 -2.0022018 -2.0021590 -1.4598904 -0.4050907 -0.3770459 -0.3568008 -0.2795965 -0.1924318 0.2235830 0.2820995 0.3088258 0.3104559 0.3578743 0.3591803 0.3754846 0.4532154 0.4667217 0.4899587 0.4992080 0.5022908 0.5645871 0.6095157 0.6516616 0.7052441 0.7165182 0.8280955 0.8528352 0.9205357 0.9322574 0.9586085 0.9886521 1.0182500 1.0760943 1.1078984 1.1208851 1.1522764 1.1681368 1.1839593 1.1945102 1.2417775 1.2662293 1.2711634 1.3254696 1.3745054 1.3984196 1.4472676 1.5566655 1.6115131 1.6360935 1.6667659 1.6768268 1.7091500 1.7790779 1.8437869 1.8775377 1.9354548 1.9552423 1.9834815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.44000 5945 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849469 -3.3846634 -3.3803296 -3.3800501 -3.3766905 -3.3756953 -2.0032632 -2.0032322 -2.0031996 -2.0031641 -2.0031445 -2.0030971 -2.0022835 -2.0022740 -2.0022029 -2.0021670 -1.4600566 -0.4061175 -0.3728091 -0.3581524 -0.2820284 -0.1920002 0.2213927 0.2837161 0.3084093 0.3101170 0.3574645 0.3615786 0.3774344 0.4540604 0.4657034 0.4914010 0.5014203 0.5066345 0.5595591 0.6161434 0.6459196 0.7051366 0.7174068 0.8259881 0.8571073 0.9213260 0.9384030 0.9504278 0.9841685 1.0168257 1.0737423 1.0993246 1.1253747 1.1562709 1.1667222 1.1828366 1.1955416 1.2391856 1.2645074 1.2711211 1.3251176 1.3718902 1.4160216 1.4480308 1.5570476 1.6072582 1.6168318 1.6602872 1.6731317 1.7165198 1.7780499 1.8352180 1.8802302 1.9337786 1.9494457 1.9875098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.44000 5946 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850115 -3.3846562 -3.3803349 -3.3799843 -3.3766966 -3.3756891 -2.0032563 -2.0032318 -2.0032042 -2.0031548 -2.0031310 -2.0030905 -2.0022888 -2.0022695 -2.0021975 -2.0021655 -1.4601575 -0.4067496 -0.3692190 -0.3599320 -0.2835529 -0.1917337 0.2200469 0.2846720 0.3080927 0.3100230 0.3565401 0.3634822 0.3789262 0.4547134 0.4648970 0.4922805 0.5027669 0.5100077 0.5556234 0.6232539 0.6390315 0.7048355 0.7187037 0.8225420 0.8635889 0.9195934 0.9430323 0.9500272 0.9722446 1.0216324 1.0716286 1.0917946 1.1288021 1.1600913 1.1696905 1.1818741 1.1925522 1.2376088 1.2633921 1.2712726 1.3245912 1.3703735 1.4228236 1.4583261 1.5570419 1.5960763 1.6072802 1.6506018 1.6767310 1.7195134 1.7815787 1.8300917 1.8800564 1.9336657 1.9466472 1.9907574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1564.329 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.44000 5947 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850330 -3.3846542 -3.3803364 -3.3799618 -3.3766988 -3.3756872 -2.0032476 -2.0032347 -2.0031910 -2.0031524 -2.0031291 -2.0030793 -2.0022807 -2.0022534 -2.0021855 -2.0021577 -1.4601913 -0.4069628 -0.3674802 -0.3610532 -0.2840724 -0.1916437 0.2195937 0.2849856 0.3079795 0.3100068 0.3562281 0.3640821 0.3794852 0.4549685 0.4645837 0.4925891 0.5032219 0.5113262 0.5540866 0.6290169 0.6332802 0.7047439 0.7192449 0.8211036 0.8665360 0.9183207 0.9430766 0.9575610 0.9617718 1.0242664 1.0706503 1.0889418 1.1300486 1.1604850 1.1746655 1.1808447 1.1896609 1.2371652 1.2633078 1.2713417 1.3244972 1.3699400 1.4236136 1.4653288 1.5562631 1.5901814 1.6048876 1.6476867 1.6781204 1.7199323 1.7838017 1.8285042 1.8792605 1.9347014 1.9456149 1.9917341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.28000 0.46000 5948 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850707 -3.3846682 -3.3804174 -3.3800209 -3.3762192 -3.3761334 -2.0033739 -2.0033655 -2.0031925 -2.0031768 -2.0029582 -2.0029409 -2.0023321 -2.0023153 -2.0021810 -2.0020927 -1.4532685 -0.4191612 -0.3858200 -0.3682115 -0.2150566 -0.2066378 0.2082401 0.2146554 0.3243044 0.3297320 0.3477617 0.3693566 0.3960046 0.4074916 0.4231683 0.4481964 0.4626285 0.4724771 0.5250027 0.5467251 0.5914897 0.6026125 0.8224734 0.8362089 0.8549362 0.9405221 0.9804071 1.0032169 1.0850261 1.1165655 1.1280629 1.1535967 1.1630974 1.2057032 1.2084720 1.2209479 1.2665812 1.2722978 1.2929648 1.3018509 1.3280992 1.4195828 1.4871965 1.5178038 1.5440002 1.6177454 1.6708888 1.7069748 1.7276124 1.7718284 1.8142471 1.8712329 1.8974694 1.9633005 1.9844244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.30000 0.46000 5949 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850965 -3.3849101 -3.3801832 -3.3800002 -3.3761952 -3.3761557 -2.0033776 -2.0033713 -2.0031907 -2.0031757 -2.0029559 -2.0029251 -2.0023530 -2.0023192 -2.0021885 -2.0020891 -1.4529353 -0.4179137 -0.3889147 -0.3672351 -0.2116483 -0.2078846 0.2060470 0.2101370 0.3244528 0.3306205 0.3483205 0.3741127 0.3951302 0.4063833 0.4206980 0.4457318 0.4647014 0.4726716 0.5182735 0.5394905 0.5874795 0.5967052 0.8297321 0.8357553 0.8571730 0.9535160 0.9791460 0.9980766 1.1018567 1.1165871 1.1337080 1.1450804 1.1709285 1.2051239 1.2101693 1.2212585 1.2644407 1.2837746 1.2917186 1.3049924 1.3350936 1.4330228 1.4843654 1.5157971 1.5695412 1.6122056 1.6860627 1.6971507 1.7131079 1.7794446 1.8108757 1.8744455 1.8952945 1.9655879 1.9799007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 843.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.46000 5950 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851186 -3.3851184 -3.3799826 -3.3799822 -3.3761749 -3.3761745 -2.0033790 -2.0033736 -2.0031924 -2.0031752 -2.0029428 -2.0029233 -2.0023538 -2.0023495 -2.0021857 -2.0020945 -1.4526502 -0.4163063 -0.3919850 -0.3664909 -0.2096408 -0.2080190 0.2034657 0.2070897 0.3236899 0.3322950 0.3483161 0.3784207 0.3943787 0.4058171 0.4187089 0.4438864 0.4663009 0.4731490 0.5124604 0.5328485 0.5837753 0.5910182 0.8306040 0.8384214 0.8660922 0.9643402 0.9778963 0.9891799 1.1101315 1.1223610 1.1413570 1.1416531 1.1774868 1.2033526 1.2113875 1.2206915 1.2608569 1.2731279 1.3027186 1.3176079 1.3451619 1.4459088 1.4755106 1.5115000 1.5879871 1.6099329 1.6909904 1.6968980 1.7119351 1.7886507 1.8088069 1.8724952 1.8947858 1.9536116 1.9766149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.34000 0.46000 5951 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852887 -3.3851367 -3.3799676 -3.3798176 -3.3761895 -3.3761578 -2.0033790 -2.0033662 -2.0031840 -2.0031671 -2.0029415 -2.0029215 -2.0023620 -2.0023510 -2.0021873 -2.0020827 -1.4524173 -0.4143944 -0.3950099 -0.3659462 -0.2105261 -0.2055833 0.2007466 0.2052612 0.3228083 0.3341807 0.3477640 0.3819258 0.3938671 0.4058692 0.4170995 0.4427561 0.4665989 0.4743587 0.5079371 0.5270294 0.5794955 0.5867677 0.8299088 0.8426824 0.8773216 0.9621830 0.9821535 0.9839608 1.1065577 1.1316673 1.1467168 1.1515949 1.1825238 1.2008148 1.2117207 1.2190495 1.2566795 1.2604341 1.3109006 1.3343943 1.3582163 1.4538441 1.4653123 1.5062361 1.5835918 1.6246599 1.6832375 1.7047560 1.7277350 1.7973887 1.8084407 1.8665225 1.8934993 1.9361434 1.9718503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.46000 5952 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854190 -3.3851507 -3.3799569 -3.3796928 -3.3762017 -3.3761447 -2.0033864 -2.0033766 -2.0031841 -2.0031682 -2.0029374 -2.0029284 -2.0023776 -2.0023576 -2.0021887 -2.0020793 -1.4522397 -0.4122446 -0.3979571 -0.3655699 -0.2114374 -0.2034765 0.1985140 0.2040392 0.3220947 0.3360607 0.3467842 0.3843769 0.3935631 0.4065644 0.4157561 0.4423478 0.4656321 0.4759670 0.5050685 0.5221087 0.5747782 0.5843317 0.8289445 0.8488193 0.8875064 0.9499280 0.9831440 0.9897938 1.1007825 1.1391440 1.1558185 1.1625395 1.1855903 1.1976390 1.2112186 1.2157098 1.2484781 1.2527994 1.3158566 1.3531509 1.3728460 1.4449301 1.4649444 1.5010848 1.5729887 1.6413966 1.6764912 1.7175586 1.7462887 1.8011369 1.8107072 1.8594963 1.8882755 1.9212392 1.9650379 1.9989105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.46000 5953 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855074 -3.3851599 -3.3799501 -3.3796074 -3.3762092 -3.3761365 -2.0033856 -2.0033799 -2.0031855 -2.0031668 -2.0029415 -2.0029305 -2.0023969 -2.0023640 -2.0021918 -2.0020798 -1.4521199 -0.4099653 -0.4007490 -0.3653352 -0.2121003 -0.2020001 0.1969981 0.2032233 0.3216202 0.3377906 0.3455932 0.3857898 0.3934070 0.4076456 0.4146318 0.4425024 0.4641764 0.4772794 0.5039145 0.5182278 0.5708985 0.5830233 0.8281470 0.8556922 0.8947982 0.9379522 0.9850542 0.9935714 1.0967605 1.1463727 1.1618657 1.1724894 1.1872208 1.1957579 1.2092791 1.2126198 1.2387820 1.2497904 1.3188193 1.3723599 1.3865908 1.4300745 1.4628876 1.4979218 1.5649976 1.6532388 1.6724262 1.7322784 1.7638533 1.7983992 1.8129631 1.8538282 1.8816487 1.9113402 1.9601257 1.9841353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.46000 5954 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855518 -3.3851646 -3.3799457 -3.3795646 -3.3762133 -3.3761319 -2.0033863 -2.0033756 -2.0031850 -2.0031656 -2.0029502 -2.0029244 -2.0023943 -2.0023626 -2.0021897 -2.0020826 -1.4520596 -0.4079261 -0.4030382 -0.3652228 -0.2124469 -0.2012415 0.1962397 0.2028057 0.3213887 0.3390173 0.3446168 0.3863989 0.3933435 0.4085407 0.4138716 0.4428023 0.4631048 0.4779448 0.5038720 0.5158751 0.5687607 0.5824320 0.8277128 0.8607229 0.8982281 0.9306525 0.9875254 0.9939157 1.0950673 1.1537756 1.1607631 1.1796586 1.1884957 1.1956404 1.2053324 1.2117900 1.2329595 1.2482403 1.3202416 1.3899706 1.3957647 1.4152581 1.4584638 1.4967258 1.5611731 1.6591644 1.6706426 1.7443678 1.7735841 1.7964650 1.8109955 1.8505075 1.8781475 1.9060773 1.9613952 1.9702611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 893.902 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.82000 0.46000 5955 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846263 -3.3845991 -3.3804019 -3.3803747 -3.3766465 -3.3757353 -2.0032859 -2.0032146 -2.0032037 -2.0031623 -2.0031341 -2.0030613 -2.0023042 -2.0022617 -2.0021922 -2.0021452 -1.4593926 -0.4026467 -0.3858990 -0.3557011 -0.2718037 -0.1944083 0.2305883 0.2761713 0.3095396 0.3126442 0.3467296 0.3633789 0.3717024 0.4511506 0.4689504 0.4857300 0.4925918 0.4942348 0.5746553 0.5977862 0.6559421 0.7006382 0.7213140 0.8212502 0.8609605 0.9096074 0.9232965 0.9768116 0.9856109 1.0400038 1.0787348 1.1195197 1.1218426 1.1575178 1.1750716 1.1806231 1.1899854 1.2493822 1.2711580 1.2715709 1.3238055 1.3725033 1.3779213 1.4506593 1.5567826 1.6049890 1.6586466 1.6643489 1.6997799 1.7138605 1.8018098 1.8555043 1.8808962 1.9292686 1.9610695 1.9867196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.46000 5956 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847804 -3.3845934 -3.3804039 -3.3802200 -3.3766635 -3.3757195 -2.0032839 -2.0032188 -2.0032028 -2.0031644 -2.0031364 -2.0030744 -2.0023036 -2.0022735 -2.0021943 -2.0021540 -1.4596423 -0.4040909 -0.3813938 -0.3564332 -0.2750391 -0.1938158 0.2275740 0.2788021 0.3091001 0.3116089 0.3521463 0.3611702 0.3737923 0.4522504 0.4682542 0.4879256 0.4954803 0.4985263 0.5694650 0.6033568 0.6528837 0.7025674 0.7182785 0.8257588 0.8556671 0.9164839 0.9272690 0.9694056 0.9854534 1.0289316 1.0785330 1.1145500 1.1226197 1.1532371 1.1718162 1.1811262 1.1935319 1.2457153 1.2682122 1.2725369 1.3259883 1.3718700 1.3917235 1.4465541 1.5556488 1.6082584 1.6439588 1.6743968 1.6889986 1.7092154 1.7904354 1.8453528 1.8786890 1.9292973 1.9521708 1.9836451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.46000 5957 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849083 -3.3845804 -3.3804145 -3.3800915 -3.3766766 -3.3757078 -2.0032833 -2.0032262 -2.0031990 -2.0031755 -2.0031421 -2.0030817 -2.0022853 -2.0022657 -2.0021964 -2.0021493 -1.4598335 -0.4052692 -0.3769375 -0.3578129 -0.2776307 -0.1933462 0.2251851 0.2807873 0.3087681 0.3109011 0.3560560 0.3594835 0.3759269 0.4533252 0.4672745 0.4896448 0.4977202 0.5028260 0.5639815 0.6097951 0.6476745 0.7027785 0.7178705 0.8270359 0.8561264 0.9218322 0.9335987 0.9561073 0.9885704 1.0205304 1.0763633 1.1067631 1.1271329 1.1541502 1.1692327 1.1798821 1.1959913 1.2421798 1.2660062 1.2731666 1.3261252 1.3686715 1.4101863 1.4457666 1.5556430 1.6069231 1.6260298 1.6708873 1.6843963 1.7178654 1.7834383 1.8336464 1.8804542 1.9252093 1.9447832 1.9877828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.46000 5958 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849944 -3.3845713 -3.3804217 -3.3800041 -3.3766851 -3.3756999 -2.0032610 -2.0032328 -2.0031908 -2.0031595 -2.0031340 -2.0030897 -2.0022858 -2.0022608 -2.0022014 -2.0021571 -1.4599628 -0.4060888 -0.3728704 -0.3597163 -0.2794429 -0.1930208 0.2235410 0.2821032 0.3085427 0.3104731 0.3577663 0.3590642 0.3777322 0.4542690 0.4663158 0.4908281 0.4993240 0.5064714 0.5591791 0.6170126 0.6407590 0.7026081 0.7186155 0.8244206 0.8621544 0.9254125 0.9402699 0.9473286 0.9805635 1.0224643 1.0730156 1.0984331 1.1315928 1.1592219 1.1680533 1.1790421 1.1943955 1.2400881 1.2644164 1.2739801 1.3255237 1.3662861 1.4192612 1.4558294 1.5551928 1.6008820 1.6123132 1.6573817 1.6901060 1.7258137 1.7821001 1.8265834 1.8784706 1.9220589 1.9415707 1.9926565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.46000 5959 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850377 -3.3845668 -3.3804255 -3.3799604 -3.3766892 -3.3756959 -2.0032588 -2.0032376 -2.0032049 -2.0031554 -2.0031313 -2.0030851 -2.0022882 -2.0022649 -2.0021883 -2.0021649 -1.4600280 -0.4065074 -0.3699118 -0.3615596 -0.2803757 -0.1928546 0.2227046 0.2827578 0.3084273 0.3102722 0.3573909 0.3600110 0.3787718 0.4548570 0.4657041 0.4914228 0.5001642 0.5086690 0.5562680 0.6248249 0.6329070 0.7025407 0.7192715 0.8220916 0.8673910 0.9271414 0.9380384 0.9534026 0.9680929 1.0274861 1.0697729 1.0934420 1.1338714 1.1619974 1.1707369 1.1798608 1.1895623 1.2391298 1.2636145 1.2741135 1.3250738 1.3651974 1.4203366 1.4690809 1.5527849 1.5941070 1.6061125 1.6507030 1.6928952 1.7287661 1.7835169 1.8244576 1.8742741 1.9221996 1.9401141 1.9950184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1185.235 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.28000 0.48000 5960 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849837 -3.3847826 -3.3803050 -3.3801064 -3.3761976 -3.3761542 -2.0033666 -2.0033562 -2.0031892 -2.0031748 -2.0029607 -2.0029274 -2.0023489 -2.0023128 -2.0021878 -2.0020901 -1.4532124 -0.4197357 -0.3855864 -0.3679515 -0.2134733 -0.2079311 0.2091456 0.2129043 0.3251176 0.3288233 0.3480508 0.3700853 0.3962262 0.4067353 0.4229135 0.4480777 0.4638637 0.4714067 0.5230575 0.5451478 0.5924549 0.6010465 0.8232864 0.8354747 0.8543052 0.9449170 0.9859367 1.0031885 1.0933005 1.1096652 1.1267236 1.1434757 1.1643552 1.2070708 1.2095320 1.2204554 1.2663185 1.2721829 1.2941822 1.3003180 1.3276287 1.4216407 1.4972867 1.5197466 1.5627750 1.6122445 1.6796907 1.6893165 1.7126069 1.7697535 1.8095198 1.8751584 1.8948552 1.9727152 1.9858393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.30000 0.48000 5961 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850084 -3.3850077 -3.3800872 -3.3800868 -3.3761756 -3.3761749 -2.0033739 -2.0033602 -2.0031927 -2.0031739 -2.0029475 -2.0029268 -2.0023510 -2.0023439 -2.0021851 -2.0020954 -1.4529166 -0.4180969 -0.3888321 -0.3671649 -0.2103502 -0.2090946 0.2064815 0.2096790 0.3245406 0.3303039 0.3483712 0.3743232 0.3951979 0.4061220 0.4205970 0.4459208 0.4654195 0.4720973 0.5172786 0.5386609 0.5880983 0.5958395 0.8303865 0.8353840 0.8570999 0.9569740 0.9854232 0.9925452 1.1073972 1.1123555 1.1330054 1.1398267 1.1714513 1.2054358 1.2106163 1.2210447 1.2642712 1.2825451 1.2926043 1.3045240 1.3348403 1.4343173 1.4889505 1.5158754 1.5800280 1.6085771 1.6888904 1.6945203 1.7035232 1.7782013 1.8087805 1.8752241 1.8953788 1.9672677 1.9790546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 786.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.32000 0.48000 5962 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851984 -3.3850280 -3.3800709 -3.3799038 -3.3761921 -3.3761574 -2.0033837 -2.0033649 -2.0031921 -2.0031749 -2.0029524 -2.0029259 -2.0023569 -2.0023454 -2.0021893 -2.0020950 -1.4526688 -0.4161122 -0.3920691 -0.3665846 -0.2106811 -0.2070917 0.2034927 0.2077631 0.3235469 0.3323356 0.3480686 0.3779420 0.3944016 0.4060649 0.4186932 0.4442884 0.4657546 0.4735245 0.5127269 0.5330811 0.5832347 0.5916049 0.8312520 0.8386288 0.8660377 0.9649392 0.9806269 0.9850355 1.1052133 1.1226196 1.1422444 1.1459502 1.1771016 1.2029178 1.2109053 1.2205555 1.2608422 1.2714318 1.3026734 1.3182701 1.3452033 1.4451327 1.4750014 1.5108668 1.5769418 1.6189527 1.6854541 1.7018299 1.7191463 1.7880877 1.8091334 1.8713131 1.8949261 1.9483428 1.9784276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.34000 0.48000 5963 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853484 -3.3850443 -3.3800578 -3.3797590 -3.3762060 -3.3761421 -2.0033846 -2.0033670 -2.0031893 -2.0031740 -2.0029462 -2.0029320 -2.0023730 -2.0023524 -2.0021906 -2.0020987 -1.4524725 -0.4138467 -0.3952644 -0.3661760 -0.2117428 -0.2046818 0.2009664 0.2063950 0.3226677 0.3345146 0.3471979 0.3806945 0.3938607 0.4066174 0.4170921 0.4432193 0.4649949 0.4752765 0.5097007 0.5285224 0.5778601 0.5888084 0.8306115 0.8434352 0.8768723 0.9572364 0.9811845 0.9844053 1.1003015 1.1304596 1.1542117 1.1564640 1.1814809 1.1997028 1.2106901 1.2185154 1.2562046 1.2593063 1.3100076 1.3361637 1.3582743 1.4498616 1.4604052 1.5048962 1.5653072 1.6340389 1.6787300 1.7188366 1.7378108 1.7978869 1.8102139 1.8654524 1.8894304 1.9323405 1.9736197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.48000 5964 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854577 -3.3850556 -3.3800485 -3.3796534 -3.3762159 -3.3761309 -2.0033847 -2.0033586 -2.0031834 -2.0031714 -2.0029423 -2.0029303 -2.0023761 -2.0023549 -2.0021901 -2.0020839 -1.4523303 -0.4113940 -0.3983555 -0.3659087 -0.2125791 -0.2028550 0.1991507 0.2053711 0.3220247 0.3367215 0.3458834 0.3824987 0.3935265 0.4076961 0.4156868 0.4426832 0.4637579 0.4766945 0.5082662 0.5249993 0.5729630 0.5871049 0.8297938 0.8495311 0.8864156 0.9439646 0.9834909 0.9857785 1.0967635 1.1384711 1.1625531 1.1679442 1.1848796 1.1971599 1.2101654 1.2144759 1.2465243 1.2541381 1.3143582 1.3559452 1.3726965 1.4379840 1.4547771 1.4998708 1.5553493 1.6461737 1.6753295 1.7360963 1.7571717 1.8030707 1.8117022 1.8595154 1.8808953 1.9213189 1.9667154 1.9860151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.48000 5965 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855244 -3.3850627 -3.3800431 -3.3795890 -3.3762216 -3.3761247 -2.0033845 -2.0033776 -2.0031832 -2.0031668 -2.0029562 -2.0029325 -2.0023984 -2.0023372 -2.0021920 -2.0020813 -1.4522442 -0.4089691 -0.4011525 -0.3657586 -0.2131096 -0.2017189 0.1980739 0.2047152 0.3216399 0.3387722 0.3443509 0.3834577 0.3933462 0.4089260 0.4144954 0.4425208 0.4626486 0.4775252 0.5080047 0.5226180 0.5695618 0.5861711 0.8291993 0.8552625 0.8927068 0.9337667 0.9842269 0.9867164 1.0951477 1.1473919 1.1630846 1.1763807 1.1892846 1.1970025 1.2077115 1.2105401 1.2381622 1.2516438 1.3165804 1.3758235 1.3854095 1.4204088 1.4490915 1.4971543 1.5494451 1.6538541 1.6740242 1.7522256 1.7715310 1.8013889 1.8130330 1.8544096 1.8768748 1.9131679 1.9616754 1.9723664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.40000 0.48000 5966 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855469 -3.3850651 -3.3800415 -3.3795684 -3.3762236 -3.3761231 -2.0033852 -2.0033833 -2.0031770 -2.0031709 -2.0029642 -2.0029260 -2.0024011 -2.0023433 -2.0021935 -2.0020839 -1.4522154 -0.4075802 -0.4026636 -0.3657102 -0.2132914 -0.2013332 0.1977182 0.2044870 0.3215123 0.3398909 0.3434018 0.3837505 0.3932863 0.4095523 0.4139270 0.4425055 0.4621994 0.4777797 0.5080804 0.5217387 0.5683467 0.5858696 0.8289875 0.8577687 0.8947863 0.9299351 0.9849196 0.9863597 1.0947884 1.1563124 1.1566631 1.1796421 1.1923319 1.1981284 1.2039953 1.2099497 1.2348430 1.2507780 1.3173618 1.3899909 1.3903472 1.4077763 1.4454005 1.4963698 1.5475812 1.6564818 1.6737432 1.7625220 1.7722846 1.8027080 1.8112676 1.8520925 1.8771281 1.9093719 1.9613261 1.9653038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 928.487 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.80000 0.48000 5967 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845427 -3.3845097 -3.3804945 -3.3804617 -3.3766272 -3.3757546 -2.0032988 -2.0032194 -2.0032184 -2.0031756 -2.0031388 -2.0030644 -2.0023062 -2.0022709 -2.0022106 -2.0021501 -1.4591067 -0.4016517 -0.3900554 -0.3552852 -0.2673363 -0.1957049 0.2344781 0.2722561 0.3099798 0.3142265 0.3407592 0.3657292 0.3698139 0.4498118 0.4696814 0.4832051 0.4899251 0.4903645 0.5797132 0.5927259 0.6554601 0.6978954 0.7251289 0.8173916 0.8666528 0.9007347 0.9189658 0.9680248 1.0020833 1.0505766 1.0813134 1.1257310 1.1265645 1.1610723 1.1763299 1.1800686 1.1919087 1.2527295 1.2699807 1.2736114 1.3213602 1.3655552 1.3813247 1.4494220 1.5551486 1.5928137 1.6536657 1.6689434 1.7030872 1.7320349 1.8184761 1.8590693 1.8900919 1.9269640 1.9628829 1.9894748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.48000 5968 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847125 -3.3845047 -3.3804952 -3.3802903 -3.3766456 -3.3757370 -2.0032841 -2.0032176 -2.0032022 -2.0031697 -2.0031379 -2.0030629 -2.0023036 -2.0022771 -2.0022024 -2.0021472 -1.4593733 -0.4029778 -0.3857720 -0.3560346 -0.2705486 -0.1951184 0.2315276 0.2752108 0.3094573 0.3130157 0.3461280 0.3634538 0.3718938 0.4510718 0.4694194 0.4856498 0.4921686 0.4948240 0.5744194 0.5976469 0.6534932 0.6998796 0.7211144 0.8220450 0.8601457 0.9085805 0.9227069 0.9746490 0.9883730 1.0404082 1.0811420 1.1225400 1.1248372 1.1565844 1.1758317 1.1782928 1.1925967 1.2493697 1.2692211 1.2733750 1.3248218 1.3701746 1.3871784 1.4453947 1.5538938 1.6006756 1.6476832 1.6765284 1.6952993 1.7192630 1.8055028 1.8497419 1.8837538 1.9259918 1.9514518 1.9846859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.84000 0.48000 5969 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848600 -3.3844890 -3.3805080 -3.3801420 -3.3766605 -3.3757223 -2.0032844 -2.0032247 -2.0031980 -2.0031638 -2.0031320 -2.0030726 -2.0023061 -2.0022714 -2.0021926 -2.0021520 -1.4595857 -0.4042413 -0.3812410 -0.3574309 -0.2732253 -0.1946294 0.2290554 0.2775625 0.3091176 0.3120475 0.3503807 0.3614676 0.3741668 0.4523504 0.4686495 0.4876412 0.4941904 0.4990968 0.5685830 0.6035828 0.6492275 0.7002448 0.7194238 0.8258833 0.8571536 0.9159149 0.9290255 0.9666471 0.9894656 1.0272897 1.0801074 1.1165054 1.1283844 1.1542294 1.1727382 1.1764313 1.1962243 1.2456922 1.2668786 1.2748618 1.3255515 1.3675824 1.4045504 1.4432644 1.5533824 1.6030568 1.6338205 1.6798763 1.6917418 1.7199847 1.7946498 1.8356318 1.8846741 1.9202275 1.9415381 1.9879909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.48000 5970 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849675 -3.3844784 -3.3805171 -3.3800340 -3.3766713 -3.3757124 -2.0032667 -2.0032267 -2.0031960 -2.0031731 -2.0031378 -2.0030967 -2.0022893 -2.0022740 -2.0021979 -2.0021498 -1.4597401 -0.4052189 -0.3768712 -0.3593996 -0.2752393 -0.1942621 0.2272108 0.2792462 0.3089675 0.3112802 0.3534089 0.3599402 0.3762150 0.4535716 0.4676757 0.4891130 0.4958549 0.5028161 0.5630875 0.6104584 0.6428339 0.7001983 0.7192900 0.8251224 0.8611859 0.9222117 0.9370755 0.9540188 0.9883870 1.0218682 1.0765271 1.1081442 1.1340321 1.1570561 1.1694481 1.1756469 1.1961657 1.2426535 1.2650185 1.2758145 1.3249286 1.3648180 1.4157608 1.4513797 1.5524291 1.6012709 1.6200910 1.6641740 1.7018769 1.7282545 1.7868132 1.8267765 1.8825505 1.9122001 1.9374208 1.9942920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.48000 5971 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850329 -3.3844716 -3.3805226 -3.3799688 -3.3766779 -3.3757066 -2.0032737 -2.0032399 -2.0032012 -2.0031622 -2.0031374 -2.0030994 -2.0022980 -2.0022730 -2.0022016 -2.0021666 -1.4598338 -0.4058283 -0.3731590 -0.3616113 -0.2764897 -0.1940342 0.2260774 0.2802534 0.3089731 0.3107311 0.3552577 0.3589129 0.3776512 0.4545231 0.4668419 0.4900149 0.4969538 0.5054937 0.5590346 0.6180818 0.6351038 0.7002488 0.7196555 0.8225442 0.8676299 0.9275483 0.9423492 0.9480511 0.9767549 1.0270579 1.0712595 1.1019453 1.1377339 1.1625332 1.1672959 1.1767530 1.1918231 1.2411135 1.2639885 1.2768196 1.3242737 1.3628670 1.4172495 1.4685201 1.5489398 1.5981181 1.6098684 1.6535669 1.7067233 1.7356406 1.7825761 1.8258489 1.8742606 1.9101819 1.9358282 1.9990593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.48000 5972 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850536 -3.3844689 -3.3805245 -3.3799472 -3.3766797 -3.3757043 -2.0032658 -2.0032404 -2.0032013 -2.0031578 -2.0031300 -2.0030849 -2.0022926 -2.0022708 -2.0021906 -2.0021665 -1.4598652 -0.4060347 -0.3714145 -0.3628459 -0.2769137 -0.1939568 0.2256957 0.2805938 0.3090117 0.3105154 0.3559216 0.3585093 0.3781687 0.4548993 0.4665063 0.4903154 0.4973430 0.5064957 0.5575235 0.6247386 0.6283428 0.7003045 0.7198517 0.8213896 0.8705788 0.9312077 0.9370838 0.9558460 0.9668657 1.0308563 1.0681144 1.0998804 1.1389096 1.1643195 1.1674753 1.1800677 1.1875336 1.2407685 1.2636637 1.2770965 1.3240103 1.3622791 1.4170375 1.4776892 1.5456760 1.5972042 1.6058397 1.6500934 1.7083426 1.7380304 1.7812692 1.8276534 1.8690335 1.9103058 1.9353576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.28000 0.50000 5973 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848879 -3.3848875 -3.3802005 -3.3802004 -3.3761757 -3.3761756 -2.0033604 -2.0033560 -2.0031862 -2.0031768 -2.0029502 -2.0029195 -2.0023304 -2.0022854 -2.0021752 -2.0020836 -1.4531936 -0.4199282 -0.3855071 -0.3678639 -0.2127298 -0.2085776 0.2097541 0.2120159 0.3254602 0.3284412 0.3481545 0.3703375 0.3962991 0.4064847 0.4228354 0.4480393 0.4644520 0.4708872 0.5223873 0.5446194 0.5928908 0.6004181 0.8235679 0.8352248 0.8540931 0.9464469 0.9884183 1.0024394 1.1012689 1.1031319 1.1270193 1.1385493 1.1649893 1.2078240 1.2099101 1.2203787 1.2663022 1.2722493 1.2948515 1.2996738 1.3278055 1.4223758 1.5013598 1.5197853 1.5718795 1.6088532 1.6777742 1.6957970 1.6987354 1.7691073 1.8080506 1.8765834 1.8940782 1.9808789 1.9811347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.30000 0.50000 5974 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850966 -3.3849100 -3.3801832 -3.3800002 -3.3761946 -3.3761564 -2.0033792 -2.0033701 -2.0031902 -2.0031756 -2.0029560 -2.0029249 -2.0023533 -2.0023187 -2.0021885 -2.0020887 -1.4529353 -0.4179031 -0.3889135 -0.3672567 -0.2117067 -0.2078393 0.2063327 0.2103094 0.3243466 0.3304617 0.3482079 0.3739735 0.3951893 0.4063446 0.4206350 0.4461167 0.4648592 0.4725470 0.5177726 0.5390574 0.5875750 0.5964475 0.8307322 0.8353410 0.8572424 0.9559061 0.9846652 0.9925130 1.1011266 1.1152975 1.1333391 1.1448209 1.1710029 1.2051048 1.2101384 1.2210327 1.2643412 1.2814834 1.2925359 1.3050473 1.3351007 1.4336166 1.4866633 1.5157950 1.5700586 1.6146096 1.6847978 1.6954660 1.7144931 1.7782001 1.8097702 1.8743852 1.8954143 1.9610372 1.9818063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.32000 0.50000 5975 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852671 -3.3849284 -3.3801688 -3.3798354 -3.3762102 -3.3761396 -2.0033781 -2.0033721 -2.0031906 -2.0031781 -2.0029554 -2.0029380 -2.0023656 -2.0023401 -2.0021899 -2.0020993 -1.4527243 -0.4155545 -0.3923175 -0.3668260 -0.2124507 -0.2056219 0.2034447 0.2089739 0.3232915 0.3327463 0.3476187 0.3768938 0.3943689 0.4067700 0.4187779 0.4446036 0.4642965 0.4744889 0.5145879 0.5346827 0.5817048 0.5934874 0.8319370 0.8388939 0.8659059 0.9575701 0.9773653 0.9890951 1.0985297 1.1225638 1.1455839 1.1560127 1.1759428 1.2020293 1.2098728 1.2202635 1.2609411 1.2701047 1.3023098 1.3194997 1.3454644 1.4415330 1.4686228 1.5099477 1.5581318 1.6270037 1.6783989 1.7178232 1.7309023 1.7888072 1.8125831 1.8696534 1.8920612 1.9437879 1.9777690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.34000 0.50000 5976 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853964 -3.3849421 -3.3801575 -3.3797102 -3.3762224 -3.3761259 -2.0033770 -2.0033697 -2.0031815 -2.0031730 -2.0029548 -2.0029301 -2.0023798 -2.0023421 -2.0021921 -2.0020907 -1.4525635 -0.4129673 -0.3956642 -0.3665372 -0.2133302 -0.2035954 0.2013036 0.2078507 0.3224705 0.3351709 0.3464576 0.3789779 0.3938081 0.4077541 0.4171391 0.4435200 0.4632919 0.4760640 0.5128929 0.5315286 0.5759399 0.5914645 0.8314526 0.8439963 0.8761816 0.9470047 0.9781741 0.9867063 1.0964915 1.1299560 1.1579887 1.1666497 1.1804796 1.1991068 1.2093491 1.2178110 1.2547159 1.2599798 1.3089536 1.3384264 1.3585496 1.4417842 1.4510480 1.5038039 1.5466922 1.6384448 1.6761454 1.7379580 1.7500714 1.7989468 1.8146692 1.8636437 1.8835825 1.9323424 1.9710632 1.9925281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.36000 0.50000 5977 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849510 -3.3801504 -3.3796243 -3.3762299 -3.3761177 -2.0033749 -2.0033722 -2.0031812 -2.0031683 -2.0029568 -2.0029347 -2.0023815 -2.0023343 -2.0021885 -2.0020818 -1.4524551 -0.4102942 -0.3988272 -0.3663621 -0.2139967 -0.2021435 0.1999121 0.2070081 0.3219168 0.3376384 0.3448347 0.3802488 0.3934615 0.4091086 0.4156368 0.4428508 0.4622880 0.4770448 0.5123762 0.5295180 0.5712423 0.5902031 0.8308279 0.8495800 0.8850265 0.9349056 0.9794615 0.9849483 1.0958121 1.1391067 1.1643044 1.1732441 1.1864393 1.1987801 1.2084791 1.2129043 1.2449914 1.2560394 1.3126055 1.3591339 1.3723265 1.4263703 1.4419142 1.4996652 1.5387724 1.6467734 1.6765126 1.7531549 1.7704549 1.8035875 1.8148300 1.8568869 1.8789039 1.9231334 1.9652238 1.9774203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.50000 5978 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849563 -3.3801469 -3.3795822 -3.3762342 -3.3761135 -2.0033880 -2.0033829 -2.0031936 -2.0031718 -2.0029710 -2.0029368 -2.0023980 -2.0023405 -2.0021953 -2.0020835 -1.4524006 -0.4080430 -0.4013186 -0.3662800 -0.2143497 -0.2013915 0.1992313 0.2065508 0.3216393 0.3398974 0.3429999 0.3808285 0.3932935 0.4103352 0.4144453 0.4425375 0.4616585 0.4774682 0.5123999 0.5285451 0.5685727 0.5895892 0.8304513 0.8535650 0.8902828 0.9271927 0.9789987 0.9845643 1.0957348 1.1493819 1.1592767 1.1776818 1.1930705 1.2011059 1.2059964 1.2078938 1.2384431 1.2541440 1.3140135 1.3789959 1.3826441 1.4073331 1.4348978 1.4978534 1.5349922 1.6511078 1.6774398 1.7666867 1.7787621 1.8052965 1.8124513 1.8523526 1.8802882 1.9155975 1.9616340 1.9672875 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 857.065 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.50000 5979 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844507 -3.3844109 -3.3805959 -3.3805567 -3.3766057 -3.3757745 -2.0033068 -2.0032258 -2.0032184 -2.0031670 -2.0031375 -2.0030689 -2.0023199 -2.0022740 -2.0022109 -2.0021490 -1.4588085 -0.4013447 -0.3933396 -0.3548507 -0.2630750 -0.1968590 0.2380208 0.2680885 0.3105627 0.3159446 0.3352184 0.3664648 0.3695568 0.4483523 0.4696660 0.4804570 0.4864271 0.4880533 0.5847064 0.5886485 0.6540971 0.6954161 0.7289962 0.8148027 0.8714346 0.8922148 0.9149985 0.9582897 1.0190326 1.0555790 1.0893039 1.1309005 1.1341994 1.1613724 1.1729355 1.1839526 1.1998265 1.2554006 1.2677554 1.2760193 1.3178319 1.3595634 1.3872626 1.4476824 1.5525438 1.5755961 1.6478099 1.6706132 1.7093202 1.7512742 1.8345382 1.8615432 1.9040864 1.9280478 1.9692236 1.9933395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.50000 5980 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846360 -3.3844078 -3.3805953 -3.3803695 -3.3766263 -3.3757552 -2.0032981 -2.0032211 -2.0032113 -2.0031759 -2.0031355 -2.0030620 -2.0023053 -2.0022735 -2.0022137 -2.0021477 -1.4590876 -0.4019124 -0.3899646 -0.3556110 -0.2662042 -0.1963010 0.2352861 0.2713635 0.3099298 0.3146147 0.3402047 0.3658282 0.3699187 0.4497128 0.4699733 0.4831344 0.4892512 0.4914131 0.5793741 0.5927168 0.6532523 0.6972999 0.7246379 0.8185665 0.8648065 0.8992711 0.9186978 0.9673647 1.0036301 1.0502550 1.0851502 1.1274696 1.1317926 1.1597294 1.1764067 1.1802312 1.1935698 1.2525392 1.2680876 1.2748895 1.3220570 1.3676210 1.3867351 1.4437950 1.5510179 1.5884482 1.6469910 1.6752747 1.7008536 1.7359432 1.8215687 1.8556499 1.8916297 1.9262620 1.9548281 1.9866686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.50000 5981 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848028 -3.3843907 -3.3806090 -3.3802021 -3.3766431 -3.3757397 -2.0032981 -2.0032289 -2.0032131 -2.0031785 -2.0031354 -2.0030632 -2.0023088 -2.0022832 -2.0022155 -2.0021562 -1.4593170 -0.4030902 -0.3855953 -0.3570147 -0.2688982 -0.1958132 0.2328585 0.2740866 0.3095115 0.3134642 0.3444636 0.3637308 0.3721835 0.4511317 0.4695896 0.4853928 0.4910063 0.4955611 0.5732707 0.5979083 0.6501496 0.6975991 0.7219979 0.8235760 0.8592238 0.9072271 0.9250867 0.9727127 0.9934240 1.0364875 1.0844945 1.1273401 1.1292067 1.1562082 1.1728103 1.1774442 1.1959905 1.2490256 1.2668447 1.2760181 1.3232848 1.3683055 1.3995634 1.4405597 1.5498379 1.5952648 1.6389009 1.6868524 1.6918488 1.7294407 1.8086921 1.8409986 1.8896760 1.9209250 1.9405311 1.9880720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.84000 0.50000 5982 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849307 -3.3843777 -3.3806204 -3.3800738 -3.3766556 -3.3757277 -2.0032826 -2.0032293 -2.0031972 -2.0031830 -2.0031401 -2.0030973 -2.0022970 -2.0022807 -2.0022101 -2.0021533 -1.4594926 -0.4041648 -0.3810859 -0.3590160 -0.2710366 -0.1954223 0.2309287 0.2761535 0.3093451 0.3124490 0.3477946 0.3619310 0.3744159 0.4525840 0.4687774 0.4871500 0.4925447 0.4992684 0.5672271 0.6041853 0.6446163 0.6975414 0.7209387 0.8248352 0.8605131 0.9147171 0.9328023 0.9656237 0.9937647 1.0235871 1.0817058 1.1196440 1.1351619 1.1564004 1.1690566 1.1754586 1.1972907 1.2456824 1.2651592 1.2774965 1.3228168 1.3655832 1.4123628 1.4459085 1.5484063 1.5979546 1.6279201 1.6711692 1.7084516 1.7311621 1.7961587 1.8300518 1.8898436 1.9078141 1.9345374 1.9942294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.50000 5983 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850170 -3.3843683 -3.3806278 -3.3799870 -3.3766643 -3.3757187 -2.0032677 -2.0032288 -2.0032003 -2.0031734 -2.0031391 -2.0030953 -2.0022875 -2.0022742 -2.0021983 -2.0021460 -1.4596115 -0.4049375 -0.3769137 -0.3614143 -0.2725199 -0.1951490 0.2295991 0.2775339 0.3094364 0.3115665 0.3501031 0.3606065 0.3761726 0.4538939 0.4678594 0.4883583 0.4937304 0.5021612 0.5622578 0.6113826 0.6372803 0.6977053 0.7207467 0.8225253 0.8669893 0.9210127 0.9420227 0.9552585 0.9862571 1.0240765 1.0754965 1.1128073 1.1409150 1.1606862 1.1662057 1.1751820 1.1947688 1.2432692 1.2640494 1.2788629 1.3221806 1.3632853 1.4145718 1.4642480 1.5446953 1.5987603 1.6172417 1.6575468 1.7185565 1.7385837 1.7849700 1.8289856 1.8820243 1.8994603 1.9328715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.50000 5984 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850606 -3.3843637 -3.3806313 -3.3799433 -3.3766686 -3.3757148 -2.0032751 -2.0032423 -2.0031932 -2.0031635 -2.0031357 -2.0030873 -2.0022930 -2.0022705 -2.0021903 -2.0021642 -1.4596715 -0.4053371 -0.3739121 -0.3635016 -0.2732790 -0.1950085 0.2289235 0.2782232 0.3096881 0.3109105 0.3513076 0.3598761 0.3771403 0.4547146 0.4672270 0.4889773 0.4943806 0.5037986 0.5594001 0.6188759 0.6294853 0.6979316 0.7208031 0.8204726 0.8723323 0.9249913 0.9482710 0.9526657 0.9725515 1.0311940 1.0685987 1.1094527 1.1438855 1.1623666 1.1667637 1.1783749 1.1889283 1.2424544 1.2635201 1.2798070 1.3217270 1.3618351 1.4138111 1.4814469 1.5384626 1.6010303 1.6085056 1.6498776 1.7223625 1.7451711 1.7778596 1.8350712 1.8690881 1.8987845 1.9321817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.30000 0.52000 5985 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851741 -3.3848028 -3.3802887 -3.3799231 -3.3762152 -3.3761360 -2.0033787 -2.0033697 -2.0031914 -2.0031761 -2.0029572 -2.0029372 -2.0023524 -2.0023205 -2.0021882 -2.0020934 -1.4529910 -0.4173364 -0.3891550 -0.3675083 -0.2135880 -0.2062487 0.2059106 0.2117161 0.3238902 0.3310568 0.3478448 0.3730911 0.3950855 0.4070472 0.4208122 0.4463157 0.4635187 0.4735599 0.5197026 0.5406921 0.5862818 0.5981608 0.8305508 0.8358087 0.8576376 0.9504533 0.9782926 0.9961972 1.0936660 1.1180092 1.1361734 1.1552164 1.1696865 1.2040094 1.2090704 1.2211209 1.2647059 1.2807171 1.2916687 1.3064451 1.3354030 1.4308619 1.4782044 1.5147513 1.5511631 1.6212447 1.6755755 1.7133154 1.7280302 1.7795178 1.8140790 1.8716927 1.8950561 1.9544744 1.9798067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 927.894 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.56000 0.32000 0.52000 5986 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853244 -3.3848187 -3.3802757 -3.3797780 -3.3762291 -3.3761215 -2.0033817 -2.0033714 -2.0031887 -2.0031768 -2.0029644 -2.0029350 -2.0023782 -2.0023202 -2.0022003 -2.0020983 -1.4528157 -0.4146506 -0.3927133 -0.3672097 -0.2143425 -0.2042175 0.2034483 0.2105964 0.3228932 0.3335073 0.3469981 0.3753593 0.3942489 0.4079039 0.4189577 0.4448558 0.4627609 0.4753456 0.5177628 0.5377034 0.5798909 0.5959661 0.8325232 0.8392190 0.8658598 0.9464965 0.9732163 0.9915761 1.0948501 1.1231453 1.1500276 1.1667005 1.1743263 1.2008651 1.2081857 1.2200985 1.2608081 1.2693869 1.3015560 1.3213699 1.3460006 1.4350290 1.4574906 1.5078816 1.5389353 1.6311740 1.6743431 1.7394161 1.7427810 1.7904014 1.8189077 1.8658880 1.8889801 1.9427613 1.9704108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.34000 0.52000 5987 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854336 -3.3848306 -3.3802666 -3.3796722 -3.3762390 -3.3761107 -2.0033864 -2.0033708 -2.0031922 -2.0031711 -2.0029752 -2.0029400 -2.0023806 -2.0023234 -2.0022010 -2.0020920 -1.4526889 -0.4118005 -0.3961650 -0.3670224 -0.2150737 -0.2025406 0.2017429 0.2096460 0.3221655 0.3361122 0.3455764 0.3768736 0.3936806 0.4092358 0.4172408 0.4437484 0.4619342 0.4765025 0.5169901 0.5361293 0.5740275 0.5944368 0.8323630 0.8441774 0.8755404 0.9351305 0.9727627 0.9877347 1.0965774 1.1305875 1.1610516 1.1723245 1.1815302 1.2000137 1.2069506 1.2167932 1.2527378 1.2617193 1.3074811 1.3411061 1.3588953 1.4300943 1.4382614 1.5024562 1.5295145 1.6393687 1.6767798 1.7512666 1.7685658 1.7987949 1.8207563 1.8585344 1.8833145 1.9338164 1.9643447 1.9895472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.52000 5988 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848375 -3.3802611 -3.3796080 -3.3762454 -3.3761043 -2.0033869 -2.0033799 -2.0031958 -2.0031760 -2.0029737 -2.0029389 -2.0023940 -2.0023399 -2.0022008 -2.0020961 -1.4526121 -0.4090805 -0.3992368 -0.3669208 -0.2155673 -0.2014654 0.2007517 0.2089973 0.3217244 0.3387468 0.3436779 0.3777100 0.3933499 0.4107716 0.4156429 0.4430501 0.4613142 0.4770731 0.5168714 0.5356317 0.5697269 0.5935353 0.8319874 0.8487091 0.8837000 0.9244289 0.9719945 0.9855830 1.0979974 1.1408019 1.1612579 1.1750308 1.1898023 1.2025489 1.2063623 1.2112700 1.2438534 1.2585798 1.3103564 1.3622921 1.3713543 1.4116198 1.4274766 1.4999188 1.5236691 1.6445914 1.6802611 1.7617714 1.7868102 1.8014537 1.8193189 1.8534064 1.8835684 1.9247915 1.9630324 1.9750282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.52000 5989 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855230 -3.3848398 -3.3802597 -3.3795876 -3.3762473 -3.3761026 -2.0034045 -2.0033862 -2.0032005 -2.0031759 -2.0029766 -2.0029517 -2.0023992 -2.0023543 -2.0022042 -2.0020935 -1.4525864 -0.4076362 -0.4007971 -0.3668889 -0.2157398 -0.2010969 0.2004271 0.2087654 0.3215758 0.3408967 0.3417778 0.3779713 0.3932376 0.4116980 0.4147283 0.4428099 0.4610835 0.4772305 0.5168955 0.5355862 0.5681093 0.5932352 0.8318300 0.8506304 0.8872254 0.9197943 0.9713158 0.9850423 1.0985032 1.1509263 1.1533153 1.1765614 1.1957179 1.2032159 1.2051116 1.2080490 1.2401951 1.2575581 1.3111799 1.3767479 1.3784056 1.3964097 1.4223664 1.4992960 1.5217095 1.6463657 1.6818420 1.7685414 1.7860031 1.8109202 1.8133726 1.8522012 1.8852452 1.9204063 1.9642544 1.9672655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.52000 5990 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843512 -3.3843056 -3.3807044 -3.3806599 -3.3765826 -3.3757960 -2.0033132 -2.0032321 -2.0032200 -2.0031730 -2.0031386 -2.0030679 -2.0023216 -2.0022879 -2.0022184 -2.0021491 -1.4585025 -0.4030578 -0.3943846 -0.3544050 -0.2590938 -0.1978311 0.2410304 0.2636685 0.3112872 0.3177210 0.3304841 0.3644020 0.3721265 0.4468170 0.4688683 0.4775185 0.4824117 0.4868561 0.5857637 0.5895401 0.6519006 0.6932804 0.7320896 0.8140115 0.8722100 0.8880999 0.9113447 0.9481427 1.0343945 1.0564278 1.1027803 1.1368755 1.1414580 1.1585860 1.1694258 1.1883311 1.2126050 1.2572183 1.2642745 1.2783048 1.3137053 1.3543489 1.3949734 1.4455980 1.5489076 1.5546503 1.6418041 1.6705607 1.7168422 1.7715174 1.8467754 1.8637921 1.9218499 1.9320627 1.9793923 1.9982642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.52000 5991 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843033 -3.3807031 -3.3804574 -3.3766049 -3.3757753 -2.0033063 -2.0032264 -2.0032184 -2.0031738 -2.0031390 -2.0030658 -2.0023143 -2.0022808 -2.0022143 -2.0021487 -1.4587894 -0.4014524 -0.3933701 -0.3551688 -0.2620826 -0.1973238 0.2386771 0.2672673 0.3105312 0.3163463 0.3347262 0.3666493 0.3695144 0.4482157 0.4697454 0.4804010 0.4860480 0.4890345 0.5842249 0.5888326 0.6521133 0.6949386 0.7281872 0.8162777 0.8684381 0.8905662 0.9153425 0.9579167 1.0204491 1.0555810 1.0933983 1.1317307 1.1405334 1.1593181 1.1759668 1.1839367 1.1997985 1.2550660 1.2656282 1.2768408 1.3182964 1.3635308 1.3907474 1.4418690 1.5462165 1.5725550 1.6434235 1.6733556 1.7076475 1.7548262 1.8360990 1.8613473 1.9023061 1.9296937 1.9636611 1.9898353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.52000 5992 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847364 -3.3842849 -3.3807183 -3.3802713 -3.3766235 -3.3757577 -2.0033019 -2.0032311 -2.0032121 -2.0031789 -2.0031395 -2.0030693 -2.0023176 -2.0022878 -2.0022176 -2.0021565 -1.4590314 -0.4019634 -0.3897960 -0.3565713 -0.2647291 -0.1968600 0.2364339 0.2703895 0.3099985 0.3150790 0.3386543 0.3661417 0.3700704 0.4497049 0.4698633 0.4829075 0.4881592 0.4924388 0.5779532 0.5930719 0.6502375 0.6949604 0.7252285 0.8213505 0.8611530 0.8979100 0.9221430 0.9680351 1.0068260 1.0456395 1.0897573 1.1302887 1.1387350 1.1570360 1.1734719 1.1814500 1.1969764 1.2519095 1.2654745 1.2771967 1.3198882 1.3697648 1.3965978 1.4377554 1.5442528 1.5845104 1.6410304 1.6853774 1.6957504 1.7446084 1.8227604 1.8497810 1.8929771 1.9267107 1.9450987 1.9885510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 990.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.82000 0.52000 5993 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848844 -3.3842694 -3.3807306 -3.3801226 -3.3766382 -3.3757437 -2.0032927 -2.0032283 -2.0032067 -2.0031742 -2.0031347 -2.0030663 -2.0023110 -2.0022786 -2.0022096 -2.0021515 -1.4592243 -0.4029793 -0.3853817 -0.3585844 -0.2669206 -0.1964661 0.2345444 0.2728689 0.3097406 0.3138964 0.3420061 0.3641681 0.3723728 0.4513107 0.4693857 0.4849577 0.4895614 0.4959950 0.5714899 0.5985228 0.6457904 0.6946734 0.7235036 0.8241251 0.8596068 0.9059737 0.9296808 0.9730462 0.9993145 1.0298177 1.0877444 1.1308795 1.1359393 1.1568732 1.1679488 1.1793224 1.1984276 1.2486938 1.2645904 1.2788225 1.3197997 1.3684888 1.4092917 1.4400918 1.5426335 1.5916916 1.6341601 1.6788957 1.7059061 1.7411570 1.8074025 1.8373927 1.8909587 1.9164879 1.9338129 1.9926562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.52000 5994 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849917 -3.3842581 -3.3807404 -3.3800153 -3.3766487 -3.3757338 -2.0032822 -2.0032302 -2.0031934 -2.0031793 -2.0031412 -2.0030911 -2.0022974 -2.0022701 -2.0022090 -2.0021424 -1.4593646 -0.4038594 -0.3809674 -0.3610785 -0.2685598 -0.1961661 0.2331335 0.2746477 0.3097929 0.3127788 0.3445931 0.3625560 0.3743830 0.4529106 0.4685536 0.4864635 0.4906632 0.4989534 0.5657849 0.6050734 0.6390890 0.6948209 0.7227246 0.8222929 0.8651396 0.9136242 0.9378816 0.9677881 0.9956780 1.0212619 1.0818149 1.1246516 1.1415248 1.1602246 1.1635077 1.1775980 1.1970461 1.2458851 1.2636082 1.2805289 1.3189519 1.3656696 1.4122852 1.4573821 1.5393375 1.5962386 1.6255146 1.6631463 1.7235657 1.7425069 1.7914934 1.8337153 1.8894720 1.8981732 1.9313140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.52000 5995 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850571 -3.3842515 -3.3807461 -3.3799502 -3.3766554 -3.3757278 -2.0032831 -2.0032445 -2.0031972 -2.0031857 -2.0031415 -2.0030871 -2.0022964 -2.0022757 -2.0021970 -2.0021670 -1.4594498 -0.4044269 -0.3771957 -0.3636386 -0.2695729 -0.1959783 0.2322666 0.2757130 0.3101513 0.3117579 0.3462499 0.3614952 0.3757306 0.4541873 0.4677375 0.4873911 0.4914043 0.5009380 0.5618114 0.6123687 0.6312447 0.6952426 0.7224331 0.8194571 0.8719570 0.9194224 0.9474920 0.9609412 0.9817464 1.0283042 1.0724801 1.1204959 1.1470936 1.1585624 1.1671871 1.1775580 1.1920300 1.2442115 1.2628901 1.2816951 1.3182620 1.3634995 1.4108898 1.4793469 1.5325142 1.6007659 1.6163963 1.6512919 1.7335232 1.7482274 1.7785268 1.8399467 1.8789469 1.8880106 1.9305585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.52000 5996 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850798 -3.3842491 -3.3807478 -3.3799286 -3.3766571 -3.3757266 -2.0032825 -2.0032450 -2.0031931 -2.0031702 -2.0031361 -2.0030902 -2.0023001 -2.0022774 -2.0022101 -2.0021656 -1.4594784 -0.4046212 -0.3754574 -0.3649647 -0.2699155 -0.1959144 0.2319744 0.2760634 0.3106178 0.3110674 0.3468274 0.3611189 0.3762052 0.4546948 0.4673848 0.4877023 0.4916756 0.5016457 0.5603751 0.6177053 0.6256386 0.6954603 0.7223632 0.8182817 0.8748816 0.9216001 0.9541408 0.9597064 0.9708206 1.0340878 1.0667823 1.1191911 1.1501046 1.1559048 1.1705139 1.1798818 1.1871173 1.2439766 1.2626061 1.2823406 1.3178637 1.3627524 1.4101333 1.4912957 1.5265956 1.6067431 1.6084882 1.6469391 1.7359660 1.7526835 1.7725901 1.8486200 1.8663900 1.8873339 1.9302651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.30000 0.54000 5997 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852412 -3.3846863 -3.3804029 -3.3798558 -3.3762351 -3.3761171 -2.0033816 -2.0033710 -2.0031991 -2.0031849 -2.0029603 -2.0029417 -2.0023476 -2.0023133 -2.0021810 -2.0020936 -1.4530830 -0.4164110 -0.3895431 -0.3679138 -0.2155676 -0.2047507 0.2055441 0.2135781 0.3231807 0.3320156 0.3473227 0.3717457 0.3948500 0.4082244 0.4211220 0.4465341 0.4621427 0.4745110 0.5228220 0.5435702 0.5847950 0.6004327 0.8297101 0.8368682 0.8583408 0.9416988 0.9720883 0.9963838 1.0892291 1.1213031 1.1406761 1.1662062 1.1679856 1.2026334 1.2070413 1.2212408 1.2651636 1.2801805 1.2903760 1.3085534 1.3359503 1.4259813 1.4655698 1.5105157 1.5319426 1.6256714 1.6703043 1.7357228 1.7411455 1.7818880 1.8215197 1.8664611 1.8956137 1.9506335 1.9707809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.32000 0.54000 5998 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853708 -3.3847001 -3.3803918 -3.3797308 -3.3762473 -3.3761034 -2.0033838 -2.0033686 -2.0031944 -2.0031781 -2.0029791 -2.0029487 -2.0023629 -2.0023192 -2.0021855 -2.0020909 -1.4529417 -0.4134334 -0.3932244 -0.3677268 -0.2162937 -0.2029433 0.2035609 0.2125868 0.3222971 0.3345760 0.3462483 0.3734417 0.3940084 0.4094587 0.4192420 0.4451147 0.4615511 0.4758791 0.5218097 0.5421856 0.5780942 0.5987550 0.8326730 0.8397483 0.8660819 0.9342772 0.9677014 0.9906549 1.0952982 1.1251423 1.1542147 1.1717276 1.1765138 1.2010084 1.2058053 1.2198254 1.2600963 1.2697800 1.3004382 1.3239227 1.3467933 1.4257353 1.4431861 1.5034224 1.5222325 1.6329713 1.6743226 1.7489875 1.7662164 1.7915595 1.8266504 1.8595276 1.8901939 1.9441404 1.9603039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.60000 0.34000 0.54000 5999 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854586 -3.3847095 -3.3803837 -3.3796449 -3.3762552 -3.3760955 -2.0033850 -2.0033684 -2.0031952 -2.0031750 -2.0029803 -2.0029423 -2.0023785 -2.0022971 -2.0021989 -2.0020856 -1.4528465 -0.4104282 -0.3966849 -0.3676204 -0.2168923 -0.2015989 0.2022774 0.2118036 0.3216911 0.3372847 0.3445988 0.3744895 0.3934595 0.4110523 0.4174311 0.4440564 0.4610519 0.4766217 0.5215154 0.5423252 0.5722248 0.5976241 0.8331147 0.8439359 0.8751947 0.9229117 0.9656780 0.9866361 1.1004783 1.1326714 1.1604552 1.1734394 1.1847419 1.2023540 1.2058304 1.2161934 1.2509796 1.2642498 1.3058708 1.3439682 1.3593330 1.4157303 1.4237034 1.5001331 1.5147178 1.6383566 1.6806941 1.7572373 1.7879217 1.7971551 1.8277778 1.8542705 1.8884503 1.9346730 1.9611612 1.9894374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1090.276 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.62000 0.36000 0.54000 6000 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847140 -3.3803796 -3.3796023 -3.3762599 -3.3760909 -2.0033912 -2.0033763 -2.0031937 -2.0031805 -2.0029747 -2.0029452 -2.0023918 -2.0022990 -2.0022020 -2.0020969 -1.4527987 -0.4080233 -0.3993134 -0.3675727 -0.2172195 -0.2008906 0.2016520 0.2113668 0.3213833 0.3399736 0.3424682 0.3749769 0.3931858 0.4126356 0.4158216 0.4434784 0.4607730 0.4769081 0.5214890 0.5430604 0.5685354 0.5970552 0.8330553 0.8469518 0.8822945 0.9140249 0.9641117 0.9848751 1.1028778 1.1436118 1.1549802 1.1745212 1.1940585 1.2027143 1.2052258 1.2135519 1.2438029 1.2621060 1.3081336 1.3637583 1.3701313 1.3964829 1.4134611 1.5000086 1.5100870 1.6411225 1.6857479 1.7649900 1.7848974 1.8123940 1.8247533 1.8531921 1.8892652 1.9284081 1.9662630 1.9752747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.54000 6001 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842438 -3.3841930 -3.3808191 -3.3807690 -3.3765577 -3.3758190 -2.0033133 -2.0032340 -2.0032199 -2.0031644 -2.0031358 -2.0030549 -2.0023200 -2.0022595 -2.0022061 -2.0021464 -1.4581935 -0.4064943 -0.3934598 -0.3539544 -0.2554605 -0.1985864 0.2433184 0.2590245 0.3121603 0.3194534 0.3269615 0.3618683 0.3752296 0.4452722 0.4674626 0.4744190 0.4783321 0.4860061 0.5842277 0.5941216 0.6489551 0.6915680 0.7337037 0.8150751 0.8674734 0.8909695 0.9078599 0.9381427 1.0411678 1.0629938 1.1188474 1.1433525 1.1468574 1.1544740 1.1676590 1.1929145 1.2279855 1.2566290 1.2624866 1.2808949 1.3095687 1.3501002 1.4040496 1.4437826 1.5314856 1.5442149 1.6357549 1.6698096 1.7251869 1.7928866 1.8511844 1.8695643 1.9387863 1.9422490 1.9927702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.54000 6002 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844587 -3.3841918 -3.3808177 -3.3805536 -3.3765817 -3.3757968 -2.0033153 -2.0032319 -2.0032213 -2.0031682 -2.0031386 -2.0030672 -2.0023224 -2.0022840 -2.0022147 -2.0021498 -1.4584835 -0.4029594 -0.3945913 -0.3547151 -0.2582563 -0.1981501 0.2415230 0.2629149 0.3112731 0.3181410 0.3300778 0.3645150 0.3721020 0.4466360 0.4687578 0.4774735 0.4823258 0.4877447 0.5860218 0.5890552 0.6501294 0.6928951 0.7309576 0.8157265 0.8687160 0.8854992 0.9127473 0.9478764 1.0358757 1.0575274 1.1062185 1.1366766 1.1479916 1.1570274 1.1745492 1.1879718 1.2118458 1.2566498 1.2623915 1.2789677 1.3140161 1.3590969 1.3975541 1.4398903 1.5372678 1.5564975 1.6384920 1.6713934 1.7153417 1.7749329 1.8464011 1.8664355 1.9162177 1.9361757 1.9772156 1.9944239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.54000 6003 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846614 -3.3841717 -3.3808343 -3.3803490 -3.3766021 -3.3757774 -2.0033013 -2.0032308 -2.0032128 -2.0031689 -2.0031359 -2.0030658 -2.0023169 -2.0022796 -2.0022131 -2.0021472 -1.4587336 -0.4013757 -0.3932824 -0.3561081 -0.2607942 -0.1977328 0.2396059 0.2664693 0.3106027 0.3168212 0.3333156 0.3670663 0.3694758 0.4481118 0.4693457 0.4802105 0.4852622 0.4901320 0.5824782 0.5893572 0.6494464 0.6924594 0.7284774 0.8201100 0.8619115 0.8895583 0.9203119 0.9593999 1.0231052 1.0524610 1.0971636 1.1328704 1.1483794 1.1555346 1.1775862 1.1849462 1.2017863 1.2544194 1.2630735 1.2786845 1.3158991 1.3699065 1.3972345 1.4350403 1.5357273 1.5722571 1.6406200 1.6799685 1.7034423 1.7622079 1.8346958 1.8604502 1.8973607 1.9320411 1.9582124 1.9906271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.54000 6004 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848288 -3.3841544 -3.3808488 -3.3801813 -3.3766188 -3.3757619 -2.0033077 -2.0032339 -2.0032119 -2.0031699 -2.0031340 -2.0030693 -2.0023207 -2.0022811 -2.0022120 -2.0021536 -1.4589393 -0.4018000 -0.3895589 -0.3581182 -0.2629715 -0.1973589 0.2378857 0.2694134 0.3102066 0.3155287 0.3363570 0.3666024 0.3701411 0.4497742 0.4692884 0.4825244 0.4868981 0.4931938 0.5757533 0.5937270 0.6462020 0.6917108 0.7266267 0.8237094 0.8579050 0.8973306 0.9280363 0.9706854 1.0114203 1.0383875 1.0941143 1.1329812 1.1454882 1.1544477 1.1716485 1.1838815 1.1999373 1.2513530 1.2630274 1.2798390 1.3160646 1.3723437 1.4067056 1.4344183 1.5344858 1.5832632 1.6382617 1.6864039 1.6992601 1.7553143 1.8184562 1.8484754 1.8895018 1.9278741 1.9403883 1.9913104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.54000 6005 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849567 -3.3841409 -3.3808600 -3.3800537 -3.3766319 -3.3757497 -2.0033001 -2.0032338 -2.0032047 -2.0031754 -2.0031426 -2.0030829 -2.0023264 -2.0022865 -2.0022172 -2.0021535 -1.4590969 -0.4026443 -0.3851557 -0.3606579 -0.2646939 -0.1970526 0.2365174 0.2716412 0.3101376 0.3142584 0.3389641 0.3647379 0.3723246 0.4515675 0.4687086 0.4843322 0.4879022 0.4960707 0.5694858 0.5993921 0.6403523 0.6916245 0.7254993 0.8222277 0.8619260 0.9059935 0.9356136 0.9761399 1.0049296 1.0227671 1.0891954 1.1346885 1.1410825 1.1571030 1.1666791 1.1817078 1.1990954 1.2484172 1.2624081 1.2815282 1.3151447 1.3698665 1.4103189 1.4490967 1.5323462 1.5911575 1.6326566 1.6707499 1.7187071 1.7529417 1.7997589 1.8414886 1.8842540 1.9157418 1.9320404 1.9962141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 661.085 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.54000 6006 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850429 -3.3841318 -3.3808676 -3.3799667 -3.3766404 -3.3757421 -2.0032794 -2.0032315 -2.0032025 -2.0031847 -2.0031441 -2.0030913 -2.0022898 -2.0022786 -2.0022224 -2.0021486 -1.4592035 -0.4033278 -0.3809585 -0.3634673 -0.2658851 -0.1968356 0.2355770 0.2731235 0.3104134 0.3130411 0.3409022 0.3633610 0.3739913 0.4532459 0.4678642 0.4855740 0.4885884 0.4982234 0.5646206 0.6061191 0.6327770 0.6921456 0.7248829 0.8185024 0.8693331 0.9142805 0.9437025 0.9731187 0.9928036 1.0238026 1.0793371 1.1318015 1.1441993 1.1607895 1.1650699 1.1803480 1.1954964 1.2463836 1.2617992 1.2834038 1.3143647 1.3670522 1.4082741 1.4725430 1.5273778 1.5981110 1.6254818 1.6557293 1.7360155 1.7535855 1.7833860 1.8439158 1.8796339 1.8962754 1.9310179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.54000 6007 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850876 -3.3841279 -3.3808715 -3.3799234 -3.3766446 -3.3757387 -2.0032880 -2.0032457 -2.0031990 -2.0031864 -2.0031519 -2.0030891 -2.0022998 -2.0022781 -2.0022063 -2.0021667 -1.4592574 -0.4036934 -0.3779487 -0.3657522 -0.2664937 -0.1967230 0.2351002 0.2738571 0.3110103 0.3119528 0.3419414 0.3626201 0.3748839 0.4543357 0.4672078 0.4862070 0.4889502 0.4993732 0.5619369 0.6130256 0.6251932 0.6926537 0.7245997 0.8160252 0.8744455 0.9196471 0.9527763 0.9699165 0.9767593 1.0337107 1.0686195 1.1298810 1.1480292 1.1572985 1.1724865 1.1798323 1.1893231 1.2455533 1.2615377 1.2842640 1.3137278 1.3653756 1.4065964 1.4937100 1.5182171 1.6051847 1.6175479 1.6462075 1.7456229 1.7562541 1.7721654 1.8556317 1.8755850 1.8772838 1.9307223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.30000 0.56000 6008 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852974 -3.3845611 -3.3805250 -3.3798000 -3.3762550 -3.3760977 -2.0033806 -2.0033652 -2.0031963 -2.0031872 -2.0029834 -2.0029516 -2.0023608 -2.0023079 -2.0021859 -2.0020846 -1.4532096 -0.4151527 -0.3900536 -0.3684629 -0.2176087 -0.2033852 0.2053444 0.2158020 0.3222036 0.3332564 0.3466909 0.3700384 0.3944331 0.4098673 0.4215675 0.4468116 0.4611015 0.4751610 0.5267768 0.5476502 0.5834510 0.6029922 0.8282636 0.8384255 0.8593929 0.9311686 0.9655013 0.9926975 1.0884083 1.1263186 1.1452261 1.1664447 1.1747833 1.2013664 1.2051830 1.2214688 1.2653123 1.2798749 1.2889986 1.3113649 1.3367493 1.4188437 1.4502479 1.5008703 1.5169225 1.6288536 1.6694604 1.7457833 1.7650257 1.7846099 1.8303094 1.8599417 1.8984286 1.9499938 1.9592111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.32000 0.56000 6009 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854058 -3.3845725 -3.3805154 -3.3796939 -3.3762652 -3.3760864 -2.0033975 -2.0033651 -2.0031955 -2.0031749 -2.0029855 -2.0029478 -2.0023594 -2.0023078 -2.0021853 -2.0020901 -1.4531001 -0.4119585 -0.3937959 -0.3683655 -0.2182807 -0.2018259 0.2038119 0.2149375 0.3214476 0.3358891 0.3454130 0.3712556 0.3936106 0.4114023 0.4196400 0.4454775 0.4608048 0.4761068 0.5263109 0.5480776 0.5764740 0.6017321 0.8319478 0.8407656 0.8666742 0.9219484 0.9607482 0.9869427 1.0990669 1.1289211 1.1557161 1.1721940 1.1799203 1.2008374 1.2059318 1.2197718 1.2584443 1.2715236 1.2989535 1.3269848 1.3477224 1.4140031 1.4270734 1.4954393 1.5098945 1.6336786 1.6780331 1.7539278 1.7846108 1.7944147 1.8346511 1.8552754 1.8954470 1.9439603 1.9563152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.56000 6010 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854717 -3.3845795 -3.3805092 -3.3796292 -3.3762715 -3.3760797 -2.0033895 -2.0033636 -2.0031946 -2.0031785 -2.0029834 -2.0029414 -2.0023574 -2.0022944 -2.0021814 -2.0020891 -1.4530339 -0.4090056 -0.3970701 -0.3683183 -0.2187465 -0.2008111 0.2029125 0.2143369 0.3209791 0.3386203 0.3435632 0.3719351 0.3931187 0.4131742 0.4177626 0.4445774 0.4606023 0.4765246 0.5261887 0.5499567 0.5705838 0.6009523 0.8331637 0.8436245 0.8750862 0.9111934 0.9577705 0.9837187 1.1066917 1.1360554 1.1558970 1.1724795 1.1893191 1.2001515 1.2074447 1.2179606 1.2496591 1.2675969 1.3038029 1.3463151 1.3597712 1.4003944 1.4087868 1.4952085 1.5036368 1.6367168 1.6871585 1.7601784 1.7814222 1.8110804 1.8378588 1.8533744 1.8945389 1.9370260 1.9648244 1.9906192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.36000 0.56000 6011 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854939 -3.3845817 -3.3805070 -3.3796089 -3.3762738 -3.3760781 -2.0033893 -2.0033830 -2.0031939 -2.0031806 -2.0029770 -2.0029437 -2.0023632 -2.0023101 -2.0021845 -2.0020934 -1.4530118 -0.4075270 -0.3986547 -0.3683045 -0.2189112 -0.2004606 0.2026170 0.2141214 0.3208193 0.3411453 0.3413460 0.3721495 0.3929482 0.4144151 0.4165062 0.4442575 0.4605327 0.4766268 0.5261669 0.5512398 0.5679522 0.6006893 0.8333967 0.8449334 0.8796765 0.9056378 0.9565509 0.9827716 1.1089748 1.1458320 1.1478179 1.1724671 1.1971647 1.2001369 1.2032427 1.2185808 1.2453942 1.2664421 1.3051167 1.3588019 1.3670729 1.3871827 1.4017883 1.4976173 1.4993358 1.6377382 1.6913362 1.7648724 1.7745428 1.8209477 1.8349384 1.8552665 1.8937639 1.9357175 1.9726683 1.9791859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.56000 6012 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841313 -3.3840738 -3.3809408 -3.3808855 -3.3765315 -3.3758439 -2.0033255 -2.0032374 -2.0032223 -2.0031614 -2.0031369 -2.0030512 -2.0023278 -2.0022659 -2.0022047 -2.0021431 -1.4578866 -0.4104022 -0.3917995 -0.3535063 -0.2522305 -0.1991041 0.2446404 0.2543197 0.3131808 0.3208597 0.3251125 0.3591685 0.3785543 0.4437693 0.4656756 0.4711920 0.4741786 0.4851487 0.5841185 0.5983490 0.6453234 0.6903300 0.7335625 0.8171019 0.8628800 0.8965591 0.9041964 0.9289405 1.0384107 1.0774970 1.1351334 1.1471464 1.1475596 1.1530929 1.1696272 1.1969795 1.2417040 1.2530202 1.2650697 1.2831461 1.3059520 1.3466211 1.4131665 1.4431772 1.5071771 1.5384879 1.6294129 1.6690574 1.7336277 1.8146985 1.8498184 1.8764707 1.9476085 1.9642143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.56000 6013 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843573 -3.3840730 -3.3809383 -3.3806570 -3.3765569 -3.3758196 -2.0033127 -2.0032348 -2.0032207 -2.0031578 -2.0031346 -2.0030539 -2.0023199 -2.0022687 -2.0022070 -2.0021457 -1.4581747 -0.4063242 -0.3937099 -0.3542566 -0.2547892 -0.1987508 0.2436549 0.2583165 0.3121612 0.3198788 0.3266722 0.3619298 0.3752000 0.4450377 0.4672127 0.4743851 0.4784049 0.4868764 0.5847327 0.5934674 0.6473835 0.6912514 0.7322762 0.8169044 0.8647400 0.8857255 0.9110395 0.9379337 1.0430751 1.0647441 1.1213296 1.1410472 1.1500836 1.1586962 1.1733664 1.1924251 1.2271476 1.2556323 1.2608611 1.2813243 1.3098122 1.3551301 1.4058700 1.4384923 1.5205278 1.5452828 1.6328595 1.6698292 1.7236063 1.7959386 1.8511274 1.8717587 1.9318047 1.9467665 1.9924905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 803.331 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.76000 0.56000 6014 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845778 -3.3840516 -3.3809564 -3.3804354 -3.3765790 -3.3757987 -2.0033024 -2.0032319 -2.0032158 -2.0031614 -2.0031342 -2.0030570 -2.0023166 -2.0022670 -2.0022079 -2.0021454 -1.4584280 -0.4027066 -0.3946385 -0.3556326 -0.2571630 -0.1983995 0.2421977 0.2623062 0.3113371 0.3186016 0.3288585 0.3647624 0.3721519 0.4464137 0.4681208 0.4773221 0.4819880 0.4887250 0.5855637 0.5881372 0.6478170 0.6902193 0.7309790 0.8203745 0.8607213 0.8836063 0.9195985 0.9496272 1.0381751 1.0572015 1.1075066 1.1361338 1.1488201 1.1614609 1.1804861 1.1875784 1.2125021 1.2559938 1.2598815 1.2805191 1.3117396 1.3679946 1.4016611 1.4326947 1.5231534 1.5603463 1.6379003 1.6751632 1.7117246 1.7810421 1.8433790 1.8697371 1.9064000 1.9379659 1.9749176 1.9959353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.56000 6015 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847642 -3.3840328 -3.3809726 -3.3802490 -3.3765976 -3.3757814 -2.0033129 -2.0032345 -2.0032160 -2.0031639 -2.0031321 -2.0030678 -2.0023223 -2.0022701 -2.0022085 -2.0021522 -1.4586419 -0.4011091 -0.3930854 -0.3576276 -0.2592626 -0.1980678 0.2407682 0.2657783 0.3107757 0.3172604 0.3312318 0.3674682 0.3695091 0.4480245 0.4684373 0.4798843 0.4842832 0.4910879 0.5798306 0.5900872 0.6458106 0.6888085 0.7296909 0.8242776 0.8551277 0.8897528 0.9277658 0.9629916 1.0269065 1.0467986 1.1009021 1.1332956 1.1489233 1.1590918 1.1777978 1.1877072 1.2041992 1.2536724 1.2604563 1.2809325 1.3120718 1.3760228 1.4055463 1.4293994 1.5236566 1.5738673 1.6401271 1.6873498 1.6987515 1.7712392 1.8287330 1.8612627 1.8906188 1.9322774 1.9577619 1.9927280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.80000 0.56000 6016 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849120 -3.3840174 -3.3809856 -3.3801010 -3.3766124 -3.3757678 -2.0033021 -2.0032320 -2.0032081 -2.0031674 -2.0031387 -2.0030663 -2.0023203 -2.0022681 -2.0022125 -2.0021509 -1.4588124 -0.4014221 -0.3892695 -0.3601808 -0.2609994 -0.1977775 0.2395648 0.2685353 0.3105341 0.3158933 0.3335336 0.3671552 0.3700373 0.4498846 0.4681788 0.4819810 0.4854584 0.4936771 0.5732203 0.5945633 0.6409788 0.6882454 0.7286854 0.8228086 0.8575469 0.8986130 0.9352545 0.9755312 1.0171358 1.0298145 1.0969383 1.1336939 1.1484123 1.1551748 1.1735702 1.1866734 1.2015995 1.2508565 1.2605245 1.2825288 1.3114282 1.3751695 1.4087277 1.4405728 1.5235205 1.5844332 1.6380268 1.6798002 1.7099243 1.7659106 1.8091935 1.8511373 1.8828074 1.9285727 1.9415919 1.9930670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.242 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.56000 6017 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3840065 -3.3809956 -3.3799940 -3.3766234 -3.3757580 -2.0033012 -2.0032350 -2.0032138 -2.0031810 -2.0031489 -2.0030941 -2.0023067 -2.0022748 -2.0022226 -2.0021488 -1.4589365 -0.4020885 -0.3849598 -0.3631198 -0.2622973 -0.1975514 0.2386725 0.2705049 0.3106411 0.3145488 0.3354912 0.3654573 0.3719715 0.4518417 0.4674591 0.4835248 0.4860605 0.4958551 0.5676674 0.6003938 0.6339137 0.6886675 0.7280080 0.8178145 0.8651259 0.9088037 0.9422608 0.9816590 1.0057292 1.0210448 1.0878821 1.1370542 1.1432323 1.1593670 1.1700229 1.1848912 1.1984417 1.2484373 1.2601852 1.2844446 1.3102828 1.3719610 1.4057630 1.4633001 1.5216111 1.5933842 1.6334020 1.6631018 1.7296824 1.7637007 1.7899828 1.8485509 1.8761680 1.9155822 1.9345145 1.9983587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.56000 6018 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850849 -3.3839997 -3.3810014 -3.3799289 -3.3766301 -3.3757520 -2.0032975 -2.0032350 -2.0032090 -2.0031904 -2.0031647 -2.0030869 -2.0023062 -2.0022700 -2.0022131 -2.0021510 -1.4590119 -0.4025770 -0.3811924 -0.3659659 -0.2630991 -0.1974077 0.2381298 0.2716773 0.3110659 0.3133409 0.3368192 0.3643606 0.3732299 0.4534903 0.4666052 0.4844809 0.4863713 0.4972629 0.5639734 0.6071654 0.6259280 0.6894159 0.7275964 0.8137378 0.8716387 0.9181900 0.9497963 0.9795615 0.9884517 1.0301249 1.0748063 1.1394879 1.1411179 1.1639990 1.1706732 1.1835787 1.1929586 1.2472174 1.2599213 1.2856884 1.3096395 1.3694249 1.4031872 1.4862926 1.5161474 1.6020442 1.6274398 1.6487925 1.7452460 1.7624111 1.7762735 1.8555820 1.8715127 1.8947243 1.9336619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.364 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.56000 6019 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851073 -3.3839973 -3.3810032 -3.3799080 -3.3766332 -3.3757503 -2.0033067 -2.0032448 -2.0032088 -2.0032038 -2.0031801 -2.0030868 -2.0023046 -2.0022734 -2.0022307 -2.0021728 -1.4590372 -0.4027502 -0.3794703 -0.3673694 -0.2633701 -0.1973585 0.2379477 0.2720636 0.3114730 0.3126647 0.3372901 0.3639790 0.3736652 0.4541718 0.4661955 0.4848001 0.4864712 0.4977431 0.5626748 0.6121446 0.6204569 0.6897640 0.7274536 0.8122441 0.8740952 0.9222174 0.9559570 0.9737030 0.9821187 1.0377324 1.0665460 1.1384553 1.1424759 1.1632124 1.1778166 1.1798699 1.1891361 1.2468327 1.2597190 1.2861194 1.3089854 1.3684007 1.4021999 1.5034430 1.5057914 1.6076803 1.6227298 1.6428825 1.7532948 1.7594607 1.7714585 1.8653621 1.8738377 1.8756028 1.9334067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.30000 0.58000 6020 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853413 -3.3844275 -3.3806544 -3.3797534 -3.3762745 -3.3760782 -2.0033845 -2.0033614 -2.0031940 -2.0031751 -2.0029876 -2.0029496 -2.0023457 -2.0023054 -2.0021788 -2.0020877 -1.4533688 -0.4136026 -0.3906470 -0.3691424 -0.2196955 -0.2021704 0.2053561 0.2183706 0.3209252 0.3346855 0.3459970 0.3681016 0.3938119 0.4119483 0.4221640 0.4472164 0.4605238 0.4755145 0.5312039 0.5527560 0.5825453 0.6057148 0.8263088 0.8403714 0.8607368 0.9200973 0.9580808 0.9863569 1.0904646 1.1325530 1.1484219 1.1673003 1.1783636 1.1990768 1.2064077 1.2219808 1.2646934 1.2803687 1.2876994 1.3147561 1.3380150 1.4094981 1.4334588 1.4877881 1.5061025 1.6315736 1.6726169 1.7508143 1.7810476 1.7931268 1.8377935 1.8573843 1.9039538 1.9477356 1.9546185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 824.152 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.32000 0.58000 6021 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854291 -3.3844365 -3.3806466 -3.3796675 -3.3762827 -3.3760696 -2.0033851 -2.0033531 -2.0031944 -2.0031755 -2.0029876 -2.0029457 -2.0023468 -2.0022912 -2.0021772 -2.0020872 -1.4532884 -0.4103226 -0.3943336 -0.3691112 -0.2202880 -0.2008832 0.2042244 0.2176524 0.3202973 0.3373523 0.3445233 0.3689396 0.3930424 0.4137082 0.4201888 0.4460574 0.4604955 0.4760964 0.5309834 0.5550964 0.5752473 0.6048149 0.8301814 0.8423479 0.8675079 0.9102339 0.9528057 0.9816296 1.1041426 1.1342642 1.1539818 1.1717228 1.1830448 1.1975203 1.2088139 1.2211418 1.2565137 1.2742092 1.2969479 1.3301652 1.3489641 1.4007448 1.4106930 1.4853779 1.5009266 1.6341686 1.6847246 1.7567412 1.7781851 1.8090398 1.8478427 1.8535335 1.9016751 1.9441615 1.9610952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.34000 0.58000 6022 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854734 -3.3844414 -3.3806428 -3.3796260 -3.3762872 -3.3760653 -2.0033873 -2.0033726 -2.0031961 -2.0031817 -2.0029897 -2.0029516 -2.0023623 -2.0023095 -2.0021796 -2.0020901 -1.4532480 -0.4078080 -0.3970486 -0.3691014 -0.2206132 -0.2002017 0.2036650 0.2172498 0.3199737 0.3400295 0.3424877 0.3693312 0.3926489 0.4155168 0.4183354 0.4454140 0.4604785 0.4762927 0.5309062 0.5587335 0.5691451 0.6043486 0.8317436 0.8439354 0.8744993 0.9012042 0.9498669 0.9795494 1.1127792 1.1402508 1.1496078 1.1697577 1.1943229 1.1964468 1.2056146 1.2223739 1.2491306 1.2716010 1.3008462 1.3463721 1.3594457 1.3871750 1.3948155 1.4861869 1.4970013 1.6354814 1.6947251 1.7609055 1.7680254 1.8210570 1.8447872 1.8604975 1.8994715 1.9440671 1.9729447 1.9931842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.58000 6023 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840115 -3.3839482 -3.3810693 -3.3810082 -3.3765039 -3.3758698 -2.0033285 -2.0032441 -2.0032228 -2.0031544 -2.0031355 -2.0030501 -2.0023288 -2.0022695 -2.0022039 -2.0021417 -1.4575864 -0.4143099 -0.3898638 -0.3530677 -0.2494369 -0.1993845 0.2442477 0.2503858 0.3143500 0.3216005 0.3253078 0.3563675 0.3820662 0.4423576 0.4636964 0.4678676 0.4699589 0.4840524 0.5854405 0.6021492 0.6410539 0.6895826 0.7318826 0.8182994 0.8618859 0.8997546 0.9031541 0.9214222 1.0332809 1.0930532 1.1420597 1.1445006 1.1500375 1.1619388 1.1745359 1.2010771 1.2434763 1.2512334 1.2764119 1.2853752 1.3038949 1.3439647 1.4206594 1.4458241 1.4826965 1.5322507 1.6227531 1.6689848 1.7420905 1.8368915 1.8451697 1.8823534 1.9571974 1.9868692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.58000 6024 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842502 -3.3839494 -3.3810651 -3.3807670 -3.3765306 -3.3758446 -2.0033220 -2.0032373 -2.0032252 -2.0031572 -2.0031355 -2.0030533 -2.0023301 -2.0022667 -2.0022046 -2.0021426 -1.4578679 -0.4102204 -0.3920342 -0.3538010 -0.2517297 -0.1991128 0.2448667 0.2536085 0.3131922 0.3212165 0.3250173 0.3591902 0.3785213 0.4434788 0.4653248 0.4711700 0.4743847 0.4859784 0.5848224 0.5975649 0.6439444 0.6900494 0.7318873 0.8188296 0.8609834 0.8876727 0.9103135 0.9288625 1.0409858 1.0793297 1.1348018 1.1424093 1.1526161 1.1596714 1.1760075 1.1965270 1.2410666 1.2518645 1.2631264 1.2834775 1.3061751 1.3516518 1.4139613 1.4388805 1.4986937 1.5371622 1.6264699 1.6687356 1.7318842 1.8171871 1.8517270 1.8765253 1.9459181 1.9621976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.58000 6025 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844863 -3.3839258 -3.3810854 -3.3805305 -3.3765545 -3.3758217 -2.0033102 -2.0032363 -2.0032235 -2.0031564 -2.0031367 -2.0030577 -2.0023231 -2.0022716 -2.0022073 -2.0021462 -1.4581195 -0.4060078 -0.3937853 -0.3551526 -0.2538941 -0.1988386 0.2440525 0.2578870 0.3122073 0.3202186 0.3257738 0.3620963 0.3752411 0.4446769 0.4663967 0.4742661 0.4784415 0.4877445 0.5849337 0.5917089 0.6454265 0.6883384 0.7320871 0.8220173 0.8581589 0.8804854 0.9198231 0.9397800 1.0452221 1.0665640 1.1195793 1.1374147 1.1482813 1.1689864 1.1813860 1.1911128 1.2272362 1.2540942 1.2585771 1.2822975 1.3077886 1.3649673 1.4081217 1.4315052 1.5065389 1.5498079 1.6331767 1.6717469 1.7203148 1.8003030 1.8490676 1.8755521 1.9204234 1.9461184 1.9883432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.58000 6026 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846901 -3.3839049 -3.3811031 -3.3803257 -3.3765747 -3.3758028 -2.0033087 -2.0032325 -2.0032156 -2.0031635 -2.0031329 -2.0030571 -2.0023176 -2.0022657 -2.0022136 -2.0021527 -1.4583368 -0.4023008 -0.3945284 -0.3571223 -0.2558589 -0.1985672 0.2430132 0.2619270 0.3114626 0.3189367 0.3271174 0.3649448 0.3723049 0.4461336 0.4669632 0.4770541 0.4814416 0.4896652 0.5830891 0.5883036 0.6446401 0.6861268 0.7319537 0.8262912 0.8515989 0.8837394 0.9285981 0.9535081 1.0408641 1.0552491 1.1085851 1.1331374 1.1469319 1.1698232 1.1835653 1.1893576 1.2138572 1.2550622 1.2570231 1.2822572 1.3080385 1.3778794 1.4066560 1.4257776 1.5102185 1.5641357 1.6395337 1.6806870 1.7068994 1.7877906 1.8374963 1.8731882 1.8957904 1.9371318 1.9741226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.58000 6027 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848581 -3.3838884 -3.3811180 -3.3801583 -3.3765916 -3.3757875 -2.0033159 -2.0032371 -2.0032168 -2.0031625 -2.0031424 -2.0030665 -2.0023222 -2.0022734 -2.0022145 -2.0021525 -1.4585156 -0.4006527 -0.3927911 -0.3596670 -0.2575460 -0.1983143 0.2420747 0.2653123 0.3110152 0.3175425 0.3287405 0.3675482 0.3697854 0.4479225 0.4669946 0.4794198 0.4831164 0.4918512 0.5767736 0.5908557 0.6409388 0.6848589 0.7316373 0.8245839 0.8525151 0.8919022 0.9363648 0.9686894 1.0314964 1.0396615 1.1041671 1.1301102 1.1479560 1.1638140 1.1811126 1.1908663 1.2060482 1.2529397 1.2577037 1.2831954 1.3075952 1.3808183 1.4072393 1.4327987 1.5127471 1.5765378 1.6414339 1.6882417 1.7009692 1.7795642 1.8194627 1.8604634 1.8858985 1.9331028 1.9597440 1.9942973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 813.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.58000 6028 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849856 -3.3838749 -3.3811293 -3.3800305 -3.3766046 -3.3757752 -2.0033033 -2.0032351 -2.0032108 -2.0031642 -2.0031461 -2.0030692 -2.0023208 -2.0022654 -2.0022182 -2.0021402 -1.4586528 -0.4008340 -0.3889544 -0.3626667 -0.2588821 -0.1981000 0.2413455 0.2678848 0.3108987 0.3161390 0.3303791 0.3677320 0.3697529 0.4499896 0.4664778 0.4812746 0.4838297 0.4939325 0.5707954 0.5954272 0.6345841 0.6849503 0.7313588 0.8177102 0.8604006 0.9028127 0.9430947 0.9823895 1.0199059 1.0247443 1.0970589 1.1304044 1.1495661 1.1599045 1.1785496 1.1900518 1.2016794 1.2507709 1.2579897 1.2850220 1.3066777 1.3779953 1.4030860 1.4538045 1.5144465 1.5873328 1.6394509 1.6729511 1.7201850 1.7747789 1.7985245 1.8513009 1.8801253 1.9297897 1.9452866 1.9933732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.58000 6029 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850728 -3.3838661 -3.3811377 -3.3799446 -3.3766133 -3.3757673 -2.0033084 -2.0032364 -2.0032144 -2.0031838 -2.0031656 -2.0030832 -2.0023021 -2.0022783 -2.0022176 -2.0021450 -1.4587457 -0.4013201 -0.3848688 -0.3658185 -0.2598075 -0.1979449 0.2408559 0.2695899 0.3110869 0.3148557 0.3317220 0.3662985 0.3713178 0.4520588 0.4655516 0.4825415 0.4840737 0.4954750 0.5663217 0.6013940 0.6266999 0.6857792 0.7311570 0.8115658 0.8679731 0.9152293 0.9491144 0.9876072 1.0013354 1.0271760 1.0838102 1.1319999 1.1493825 1.1647113 1.1751381 1.1888257 1.1963924 1.2491578 1.2578578 1.2867913 1.3055963 1.3744642 1.3994607 1.4755358 1.5148317 1.5973863 1.6356497 1.6559470 1.7386247 1.7707849 1.7820120 1.8505434 1.8761631 1.9145015 1.9398052 1.9994304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.804 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.84000 0.58000 6030 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851171 -3.3838613 -3.3811416 -3.3799019 -3.3766186 -3.3757634 -2.0033126 -2.0032349 -2.0032134 -2.0031960 -2.0031814 -2.0030877 -2.0023123 -2.0022798 -2.0022307 -2.0021562 -1.4587925 -0.4016211 -0.3818914 -0.3682683 -0.2602803 -0.1978632 0.2406132 0.2704333 0.3114116 0.3139597 0.3324811 0.3655403 0.3721411 0.4535017 0.4647184 0.4831884 0.4841303 0.4962754 0.5639411 0.6079764 0.6189225 0.6864760 0.7310449 0.8081785 0.8722500 0.9249366 0.9554450 0.9780419 0.9943812 1.0374147 1.0698853 1.1325430 1.1497809 1.1698190 1.1765303 1.1847937 1.1919185 1.2484381 1.2576840 1.2877376 1.3048635 1.3723792 1.3976214 1.4904634 1.5136469 1.6063520 1.6315731 1.6430379 1.7518067 1.7628656 1.7765589 1.8544588 1.8789303 1.8938349 1.9389860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.30000 0.60000 6031 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853747 -3.3842861 -3.3807915 -3.3797178 -3.3762937 -3.3760591 -2.0033732 -2.0033549 -2.0031928 -2.0031719 -2.0029914 -2.0029504 -2.0023429 -2.0023051 -2.0021700 -2.0020847 -1.4535580 -0.4118271 -0.3912607 -0.3699364 -0.2218178 -0.2011199 0.2056012 0.2212841 0.3193210 0.3361819 0.3452536 0.3660993 0.3929781 0.4144245 0.4229288 0.4478293 0.4603886 0.4756119 0.5358237 0.5583679 0.5825478 0.6085081 0.8239378 0.8426037 0.8621472 0.9094158 0.9498395 0.9788924 1.0938198 1.1368925 1.1516660 1.1700037 1.1778909 1.1947569 1.2093567 1.2229798 1.2631781 1.2813850 1.2865091 1.3185883 1.3395024 1.3982998 1.4163340 1.4755661 1.4961889 1.6341190 1.6789160 1.7538276 1.7767451 1.8079435 1.8483508 1.8597222 1.9102841 1.9457832 1.9592167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.32000 0.60000 6032 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854411 -3.3842931 -3.3807858 -3.3796531 -3.3763001 -3.3760527 -2.0033734 -2.0033553 -2.0031960 -2.0031762 -2.0029929 -2.0029594 -2.0023444 -2.0022937 -2.0021703 -2.0020854 -1.4535035 -0.4086933 -0.3946744 -0.3699475 -0.2223040 -0.2001274 0.2048197 0.2207345 0.3188231 0.3388287 0.3435901 0.3666465 0.3923118 0.4163175 0.4209449 0.4469227 0.4605299 0.4759269 0.5356932 0.5623616 0.5750970 0.6079243 0.8274942 0.8443285 0.8680287 0.9000878 0.9445974 0.9755901 1.1085033 1.1383837 1.1528827 1.1682174 1.1882330 1.1926439 1.2087150 1.2245744 1.2547153 1.2774744 1.2941475 1.3329312 1.3500067 1.3875940 1.3951752 1.4754928 1.4927630 1.6350824 1.6934332 1.7575769 1.7649709 1.8182550 1.8498149 1.8683561 1.9070016 1.9508968 1.9695398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.34000 0.60000 6033 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854628 -3.3842958 -3.3807835 -3.3796330 -3.3763024 -3.3760502 -2.0033724 -2.0033637 -2.0031893 -2.0031772 -2.0029985 -2.0029530 -2.0023551 -2.0023104 -2.0021724 -2.0020871 -1.4534852 -0.4071949 -0.3962653 -0.3699531 -0.2224751 -0.1997842 0.2045601 0.2205372 0.3186540 0.3411785 0.3415856 0.3668226 0.3920819 0.4176951 0.4195584 0.4465985 0.4605779 0.4759922 0.5356528 0.5679247 0.5684060 0.6077226 0.8286107 0.8450528 0.8719027 0.8949148 0.9427124 0.9746204 1.1151342 1.1407435 1.1491229 1.1669507 1.1914685 1.1985943 1.2030391 1.2262152 1.2503964 1.2762314 1.2965888 1.3421242 1.3564401 1.3806679 1.3839936 1.4762331 1.4912151 1.6353919 1.7014051 1.7545614 1.7612423 1.8256574 1.8429605 1.8761857 1.9056006 1.9528352 1.9802804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.60000 6034 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838851 -3.3838166 -3.3812037 -3.3811370 -3.3764752 -3.3758966 -2.0033273 -2.0032544 -2.0032227 -2.0031404 -2.0031378 -2.0030496 -2.0023363 -2.0022832 -2.0022113 -2.0021400 -1.4572978 -0.4180536 -0.3878134 -0.3526456 -0.2470808 -0.1994584 0.2408371 0.2487708 0.3156676 0.3223658 0.3266867 0.3535045 0.3857388 0.4410759 0.4616441 0.4644988 0.4656724 0.4826251 0.5881151 0.6054686 0.6361779 0.6892832 0.7291663 0.8174108 0.8654577 0.8940182 0.9106346 0.9163503 1.0276963 1.1072340 1.1377972 1.1398497 1.1583907 1.1763118 1.1800551 1.2048587 1.2376750 1.2488865 1.2875985 1.2898060 1.3083510 1.3418917 1.4244594 1.4496455 1.4629735 1.5260657 1.6159861 1.6695678 1.7498602 1.8369106 1.8592113 1.8874750 1.9650232 1.9917563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 887.500 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.60000 6035 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841354 -3.3838189 -3.3811986 -3.3808846 -3.3765032 -3.3758702 -2.0033238 -2.0032452 -2.0032261 -2.0031469 -2.0031353 -2.0030530 -2.0023351 -2.0022763 -2.0022073 -2.0021412 -1.4575678 -0.4141305 -0.3900704 -0.3533552 -0.2491010 -0.1992476 0.2444050 0.2496451 0.3143723 0.3217969 0.3254917 0.3563538 0.3820219 0.4420068 0.4632544 0.4678501 0.4703161 0.4848178 0.5863032 0.6012503 0.6398820 0.6892969 0.7300030 0.8197079 0.8608818 0.8887546 0.9102047 0.9222218 1.0363436 1.0948702 1.1340680 1.1522420 1.1569115 1.1596905 1.1826089 1.2005611 1.2421434 1.2509303 1.2744161 1.2857125 1.3039741 1.3489118 1.4196534 1.4435280 1.4754550 1.5299912 1.6197499 1.6685294 1.7399899 1.8366793 1.8507483 1.8809068 1.9574226 1.9803841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.60000 6036 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843865 -3.3837941 -3.3812198 -3.3806325 -3.3765284 -3.3758463 -2.0033107 -2.0032399 -2.0032259 -2.0031447 -2.0031378 -2.0030453 -2.0023312 -2.0022814 -2.0022141 -2.0021426 -1.4578130 -0.4098893 -0.3920927 -0.3546754 -0.2510269 -0.1990461 0.2449978 0.2533285 0.3132220 0.3210818 0.3248283 0.3592974 0.3785374 0.4429672 0.4643691 0.4710867 0.4747697 0.4867434 0.5850303 0.5955899 0.6423651 0.6868808 0.7315286 0.8238513 0.8569015 0.8791371 0.9200978 0.9312222 1.0440362 1.0816194 1.1273730 1.1398192 1.1519052 1.1708990 1.1858674 1.1951012 1.2414097 1.2504301 1.2602512 1.2841922 1.3044977 1.3618006 1.4139257 1.4335724 1.4871657 1.5406042 1.6270402 1.6698787 1.7288555 1.8191064 1.8530007 1.8787719 1.9369609 1.9560344 1.9969851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.74000 0.60000 6037 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846078 -3.3837727 -3.3812397 -3.3804114 -3.3765504 -3.3758257 -2.0033134 -2.0032389 -2.0032246 -2.0031570 -2.0031407 -2.0030597 -2.0023346 -2.0022792 -2.0022165 -2.0021455 -1.4580288 -0.4055508 -0.3936826 -0.3566107 -0.2528111 -0.1988439 0.2444753 0.2578192 0.3122810 0.3200812 0.3247867 0.3622043 0.3753728 0.4441779 0.4650815 0.4740621 0.4783585 0.4885684 0.5839321 0.5899661 0.6427492 0.6837964 0.7327824 0.8294556 0.8486764 0.8792691 0.9300442 0.9437470 1.0470175 1.0682500 1.1165747 1.1315489 1.1488726 1.1780299 1.1886847 1.1901681 1.2279120 1.2521792 1.2563244 1.2834350 1.3045969 1.3773472 1.4093228 1.4250828 1.4947418 1.5544219 1.6361761 1.6751177 1.7160120 1.8043854 1.8445962 1.8813475 1.9063901 1.9436608 1.9847474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1605.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.60000 6038 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847946 -3.3837532 -3.3812562 -3.3802248 -3.3765691 -3.3758082 -2.0033185 -2.0032393 -2.0032255 -2.0031559 -2.0031437 -2.0030585 -2.0023299 -2.0022833 -2.0022165 -2.0021509 -1.4582112 -0.4017487 -0.3942632 -0.3591306 -0.2543915 -0.1986447 0.2438682 0.2619087 0.3116000 0.3188480 0.3253043 0.3649032 0.3726105 0.4457707 0.4653233 0.4766775 0.4806753 0.4904875 0.5796954 0.5887682 0.6402424 0.6816635 0.7335915 0.8281278 0.8474907 0.8861079 0.9384384 0.9594453 1.0420546 1.0534918 1.1102799 1.1267115 1.1478626 1.1737783 1.1881162 1.1928943 1.2151533 1.2540764 1.2544141 1.2839883 1.3041872 1.3860197 1.4056370 1.4275298 1.5004606 1.5678984 1.6425960 1.6869950 1.7024323 1.7933997 1.8294078 1.8702291 1.8920777 1.9373890 1.9735718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.60000 6039 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849425 -3.3837381 -3.3812694 -3.3800770 -3.3765838 -3.3757943 -2.0033187 -2.0032382 -2.0032219 -2.0031578 -2.0031441 -2.0030729 -2.0023371 -2.0022839 -2.0022248 -2.0021519 -1.4583568 -0.4000131 -0.3924147 -0.3621486 -0.2557026 -0.1984626 0.2433781 0.2652297 0.3112004 0.3175354 0.3261751 0.3671640 0.3703878 0.4477655 0.4650076 0.4788159 0.4817647 0.4924148 0.5737809 0.5914811 0.6347601 0.6811881 0.7341969 0.8186371 0.8561338 0.8967293 0.9454383 0.9763169 1.0298195 1.0388160 1.1057521 1.1236991 1.1493619 1.1669123 1.1874372 1.1940434 1.2067280 1.2525636 1.2550617 1.2852895 1.3031841 1.3846494 1.3998213 1.4455325 1.5056615 1.5800625 1.6436717 1.6834343 1.7094418 1.7857526 1.8089247 1.8531497 1.8891628 1.9362788 1.9616014 1.9945639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.60000 6040 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850501 -3.3837271 -3.3812792 -3.3799699 -3.3765952 -3.3757839 -2.0033070 -2.0032368 -2.0032212 -2.0031778 -2.0031662 -2.0030630 -2.0023180 -2.0022835 -2.0022296 -2.0021420 -1.4584628 -0.4000459 -0.3886557 -0.3654606 -0.2566849 -0.1983154 0.2430439 0.2676288 0.3110649 0.3163174 0.3271257 0.3679973 0.3696205 0.4500301 0.4641257 0.4804030 0.4820715 0.4940179 0.5688105 0.5961564 0.6272432 0.6818882 0.7347225 0.8099276 0.8647216 0.9103522 0.9510815 0.9904268 1.0118088 1.0320543 1.0940717 1.1237917 1.1537636 1.1652204 1.1843245 1.1939251 1.2003340 1.2511428 1.2552979 1.2873136 1.3019768 1.3803734 1.3953069 1.4657186 1.5113183 1.5913735 1.6414420 1.6669838 1.7294091 1.7791756 1.7896082 1.8452441 1.8862632 1.9310594 1.9504309 1.9925657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.60000 6041 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851166 -3.3837202 -3.3812861 -3.3799049 -3.3766018 -3.3757782 -2.0033044 -2.0032393 -2.0032260 -2.0031830 -2.0031742 -2.0030865 -2.0023183 -2.0022786 -2.0022293 -2.0021455 -1.4585273 -0.4003548 -0.3850119 -0.3685442 -0.2572930 -0.1982198 0.2428554 0.2690612 0.3111099 0.3154034 0.3278577 0.3671605 0.3704989 0.4521255 0.4629406 0.4813773 0.4820649 0.4950387 0.5655911 0.6022624 0.6190063 0.6828154 0.7351170 0.8041472 0.8704336 0.9246850 0.9556498 0.9861589 1.0051745 1.0354419 1.0781893 1.1242272 1.1573547 1.1705043 1.1807885 1.1910802 1.1954131 1.2503847 1.2553179 1.2889225 1.3010329 1.3767544 1.3927909 1.4795938 1.5175357 1.6023557 1.6384129 1.6502862 1.7457150 1.7680696 1.7820860 1.8446141 1.8869733 1.9134819 1.9475370 1.9994323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.610 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.60000 6042 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851385 -3.3837179 -3.3812882 -3.3798843 -3.3766046 -3.3757759 -2.0033181 -2.0032288 -2.0032227 -2.0031917 -2.0031822 -2.0030878 -2.0023264 -2.0022928 -2.0022339 -2.0021444 -1.4585489 -0.4004852 -0.3833262 -0.3700155 -0.2574989 -0.1981866 0.2427949 0.2695365 0.3111648 0.3150498 0.3281340 0.3668035 0.3708661 0.4530821 0.4622976 0.4817023 0.4820247 0.4953849 0.5644836 0.6075814 0.6129096 0.6832171 0.7352655 0.8021280 0.8724096 0.9320966 0.9589344 0.9763833 1.0055958 1.0423868 1.0680043 1.1243526 1.1584388 1.1757335 1.1825698 1.1825710 1.1949304 1.2500304 1.2552681 1.2894712 1.3006555 1.3754428 1.3920853 1.4840888 1.5207643 1.6087443 1.6369935 1.6410879 1.7559778 1.7581972 1.7811411 1.8455983 1.8953178 1.8965505 1.9471037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.30000 0.62000 6043 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853970 -3.3841377 -3.3809354 -3.3796923 -3.3763124 -3.3760413 -2.0033590 -2.0033422 -2.0031900 -2.0031722 -2.0029965 -2.0029582 -2.0023409 -2.0022912 -2.0021689 -2.0020868 -1.4537742 -0.4099331 -0.3917929 -0.3708268 -0.2239675 -0.2002423 0.2060989 0.2245482 0.3173913 0.3375875 0.3444373 0.3642327 0.3919629 0.4172203 0.4238994 0.4487113 0.4606144 0.4755297 0.5404722 0.5634123 0.5843783 0.6112931 0.8212516 0.8450166 0.8630580 0.9001666 0.9412514 0.9712811 1.0971912 1.1356790 1.1588394 1.1682929 1.1810835 1.1892581 1.2104218 1.2251569 1.2606384 1.2816818 1.2862477 1.3226932 1.3411276 1.3863077 1.4001959 1.4656203 1.4863257 1.6367813 1.6873573 1.7556615 1.7650923 1.8151785 1.8524121 1.8751487 1.9156937 1.9528067 1.9660792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 960.719 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.66000 0.32000 0.62000 6044 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854413 -3.3841427 -3.3809316 -3.3796507 -3.3763171 -3.3760371 -2.0033652 -2.0033610 -2.0031929 -2.0031782 -2.0030061 -2.0029632 -2.0023424 -2.0023078 -2.0021728 -2.0020890 -1.4537419 -0.4073411 -0.3945538 -0.3708567 -0.2243201 -0.1995646 0.2056192 0.2241822 0.3170343 0.3400782 0.3426567 0.3645643 0.3914524 0.4190693 0.4220363 0.4481081 0.4608060 0.4756614 0.5403798 0.5671211 0.5785477 0.6109714 0.8240501 0.8464586 0.8670285 0.8930872 0.9369275 0.9693062 1.1101299 1.1367474 1.1553930 1.1664499 1.1864316 1.1945686 1.2056318 1.2280422 1.2533294 1.2809054 1.2902885 1.3344344 1.3497871 1.3770270 1.3822401 1.4665925 1.4845603 1.6367897 1.7030368 1.7479138 1.7591854 1.8245842 1.8432965 1.8895428 1.9132418 1.9601400 1.9796907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1274.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.66000 0.62000 6045 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3836811 -3.3813429 -3.3812707 -3.3764451 -3.3759251 -2.0033312 -2.0032490 -2.0032296 -2.0031487 -2.0031330 -2.0030523 -2.0023283 -2.0022626 -2.0022060 -2.0021173 -1.4570254 -0.4215520 -0.3857343 -0.3522472 -0.2451271 -0.1993906 0.2358853 0.2483573 0.3171230 0.3237568 0.3283333 0.3506080 0.3895730 0.4399582 0.4595780 0.4611592 0.4613261 0.4808863 0.5919776 0.6082930 0.6307356 0.6893219 0.7259520 0.8149899 0.8722566 0.8873253 0.9136233 0.9192672 1.0222066 1.1165750 1.1346323 1.1367481 1.1639561 1.1845630 1.1916908 1.2086449 1.2308823 1.2449648 1.2894969 1.2934114 1.3262722 1.3401892 1.4250652 1.4321588 1.4710039 1.5204712 1.6092197 1.6708441 1.7564181 1.8240257 1.8811849 1.8922062 1.9619978 1.9733343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.62000 6046 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840137 -3.3836832 -3.3813369 -3.3810086 -3.3764749 -3.3758971 -2.0033287 -2.0032612 -2.0032295 -2.0031390 -2.0031342 -2.0030464 -2.0023257 -2.0022714 -2.0022039 -2.0021357 -1.4572794 -0.4178807 -0.3879893 -0.3529262 -0.2468932 -0.1991970 0.2407831 0.2481732 0.3156962 0.3225153 0.3270109 0.3534595 0.3856927 0.4406616 0.4610820 0.4644694 0.4662457 0.4833153 0.5890502 0.6044728 0.6352592 0.6889457 0.7271075 0.8185643 0.8651383 0.8876302 0.9091733 0.9210018 1.0311183 1.1084969 1.1302743 1.1517288 1.1604442 1.1708810 1.1908398 1.2047241 1.2364786 1.2484238 1.2864587 1.2900039 1.3076604 1.3467627 1.4219896 1.4475235 1.4580759 1.5235294 1.6129609 1.6691593 1.7473303 1.8381629 1.8635792 1.8854748 1.9648976 1.9917040 1.9988853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.62000 6047 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842802 -3.3836577 -3.3813593 -3.3807417 -3.3765013 -3.3758723 -2.0033266 -2.0032501 -2.0032291 -2.0031426 -2.0031388 -2.0030557 -2.0023310 -2.0022647 -2.0022085 -2.0021380 -1.4575132 -0.4137954 -0.3901055 -0.3542089 -0.2485740 -0.1990445 0.2443673 0.2494078 0.3143806 0.3212719 0.3259214 0.3564137 0.3820211 0.4413314 0.4621710 0.4678032 0.4710539 0.4854789 0.5863108 0.5991867 0.6387302 0.6858544 0.7294561 0.8241361 0.8595659 0.8784896 0.9166864 0.9281200 1.0402345 1.0967886 1.1250880 1.1511397 1.1564946 1.1686044 1.1930784 1.1996024 1.2414638 1.2505430 1.2708636 1.2860779 1.3029538 1.3589626 1.4165778 1.4410201 1.4664105 1.5324196 1.6200209 1.6694306 1.7368825 1.8342198 1.8574581 1.8813527 1.9522228 1.9667572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.62000 6048 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845176 -3.3836343 -3.3813798 -3.3805045 -3.3765246 -3.3758497 -2.0033128 -2.0032435 -2.0032253 -2.0031463 -2.0031427 -2.0030447 -2.0023245 -2.0022724 -2.0022129 -2.0021360 -1.4577227 -0.4094150 -0.3919711 -0.3561018 -0.2501489 -0.1989043 0.2450226 0.2535316 0.3132431 0.3200632 0.3250409 0.3593551 0.3786373 0.4422347 0.4629555 0.4709522 0.4751395 0.4874342 0.5840147 0.5933642 0.6402277 0.6819139 0.7318913 0.8315904 0.8494298 0.8760085 0.9294309 0.9368183 1.0470559 1.0839443 1.1192611 1.1353293 1.1532813 1.1800548 1.1929530 1.1955728 1.2425712 1.2484187 1.2567671 1.2848209 1.3023297 1.3753294 1.4103314 1.4299809 1.4780003 1.5451681 1.6303610 1.6721948 1.7249763 1.8198460 1.8511412 1.8853244 1.9216738 1.9507973 1.9927256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.62000 6049 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847223 -3.3836135 -3.3813983 -3.3803002 -3.3765451 -3.3758304 -2.0033228 -2.0032407 -2.0032298 -2.0031476 -2.0031406 -2.0030608 -2.0023250 -2.0022731 -2.0022150 -2.0021431 -1.4579038 -0.4049635 -0.3933996 -0.3585836 -0.2515776 -0.1987653 0.2448294 0.2582306 0.3123044 0.3189422 0.3244036 0.3621286 0.3756340 0.4435248 0.4633388 0.4737818 0.4780773 0.4893097 0.5811147 0.5891523 0.6389242 0.6788386 0.7339204 0.8338306 0.8431023 0.8813133 0.9407410 0.9497745 1.0474116 1.0700147 1.1134507 1.1259181 1.1505378 1.1818249 1.1913090 1.1965772 1.2284649 1.2498404 1.2548091 1.2845991 1.3016523 1.3893046 1.4034221 1.4269328 1.4872160 1.5588583 1.6408396 1.6799030 1.7116706 1.8068966 1.8379971 1.8818060 1.8988235 1.9419887 1.9823272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.62000 6050 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835958 -3.3814133 -3.3801330 -3.3765617 -3.3758144 -2.0033203 -2.0032377 -2.0032208 -2.0031495 -2.0031378 -2.0030529 -2.0023165 -2.0022691 -2.0022149 -2.0021419 -1.4580531 -0.4010648 -0.3938455 -0.3615904 -0.2528077 -0.1986293 0.2446114 0.2624152 0.3115451 0.3179678 0.3240642 0.3645566 0.3731100 0.4452911 0.4632052 0.4761868 0.4797072 0.4911542 0.5762319 0.5889751 0.6344434 0.6776046 0.7356943 0.8211175 0.8530610 0.8910538 0.9485666 0.9672668 1.0382571 1.0559460 1.1113855 1.1195521 1.1493729 1.1750335 1.1949305 1.1965930 1.2157514 1.2514982 1.2540393 1.2857136 1.3006649 1.3916989 1.3959237 1.4399491 1.4956977 1.5719714 1.6461078 1.6911338 1.7016500 1.7967551 1.8200644 1.8577823 1.8994470 1.9399401 1.9726766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 952.347 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.78000 0.62000 6051 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850175 -3.3835822 -3.3814258 -3.3800057 -3.3765750 -3.3758020 -2.0033113 -2.0032328 -2.0032220 -2.0031706 -2.0031564 -2.0030630 -2.0023272 -2.0022677 -2.0022334 -2.0021403 -1.4581677 -0.3992058 -0.3919766 -0.3649786 -0.2537859 -0.1985085 0.2444828 0.2657179 0.3109402 0.3171925 0.3240086 0.3664109 0.3712208 0.4475029 0.4624446 0.4780679 0.4802821 0.4927923 0.5712139 0.5917715 0.6274770 0.6779551 0.7374090 0.8096009 0.8625926 0.9045420 0.9545887 0.9855544 1.0212704 1.0454662 1.1044413 1.1159413 1.1525242 1.1707381 1.1937178 1.1973853 1.2061725 1.2519910 1.2534055 1.2874771 1.2991525 1.3853975 1.3921074 1.4583821 1.5054056 1.5843825 1.6457520 1.6790944 1.7184505 1.7876727 1.7993839 1.8425559 1.8980395 1.9414435 1.9628087 1.9930633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 650.537 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.14000 0.80000 0.62000 6052 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851056 -3.3835743 -3.3814336 -3.3799194 -3.3765838 -3.3757945 -2.0033168 -2.0032384 -2.0032232 -2.0031807 -2.0031650 -2.0030664 -2.0023205 -2.0022685 -2.0022283 -2.0021373 -1.4582454 -0.3990769 -0.3884421 -0.3684140 -0.2544657 -0.1984171 0.2444314 0.2679622 0.3104905 0.3166583 0.3241302 0.3673550 0.3702667 0.4499429 0.4610881 0.4793694 0.4803005 0.4939890 0.5674440 0.5965905 0.6193021 0.6789296 0.7389708 0.8009436 0.8694927 0.9207738 0.9587953 0.9945904 1.0092154 1.0403243 1.0888008 1.1158032 1.1600360 1.1708058 1.1896028 1.1975726 1.1982590 1.2519927 1.2531172 1.2893365 1.2978208 1.3793383 1.3900050 1.4717109 1.5173399 1.5964996 1.6425361 1.6628837 1.7373148 1.7747207 1.7877818 1.8367520 1.8972356 1.9316816 1.9581013 1.9906714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 1025.032 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.82000 0.62000 6053 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851495 -3.3835698 -3.3814379 -3.3798771 -3.3765888 -3.3757903 -2.0033223 -2.0032321 -2.0032239 -2.0031878 -2.0031795 -2.0030839 -2.0023182 -2.0022857 -2.0022316 -2.0021367 -1.4582847 -0.3992206 -0.3855956 -0.3710029 -0.2548141 -0.1983682 0.2444190 0.2690924 0.3102470 0.3163855 0.3242608 0.3674278 0.3701850 0.4519149 0.4596901 0.4800245 0.4801909 0.4946055 0.5654700 0.6028919 0.6111481 0.6796556 0.7399770 0.7962169 0.8730617 0.9356277 0.9608650 0.9809461 1.0158719 1.0432452 1.0730455 1.1158365 1.1654012 1.1759799 1.1855858 1.1891984 1.1986644 1.2519262 1.2527462 1.2906871 1.2969407 1.3760407 1.3890020 1.4776781 1.5268339 1.6073829 1.6380671 1.6499247 1.7509828 1.7615937 1.7851153 1.8361632 1.9009837 1.9146022 1.9576728 1.9974279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.30000 0.64000 6054 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854075 -3.3839827 -3.3810856 -3.3796794 -3.3763299 -3.3760243 -2.0033474 -2.0033351 -2.0031885 -2.0031669 -2.0030090 -2.0029602 -2.0023387 -2.0023020 -2.0021550 -2.0020884 -1.4540137 -0.4080946 -0.3920771 -0.3717942 -0.2261378 -0.1995409 0.2068622 0.2281644 0.3151669 0.3387021 0.3434862 0.3627439 0.3908088 0.4202269 0.4251433 0.4498943 0.4610938 0.4753256 0.5450398 0.5666837 0.5890515 0.6139937 0.8183388 0.8474691 0.8623819 0.8938191 0.9330373 0.9639311 1.0992333 1.1317529 1.1598221 1.1706209 1.1824286 1.1878844 1.2086647 1.2277291 1.2571123 1.2799009 1.2878700 1.3271356 1.3420545 1.3749904 1.3862097 1.4576018 1.4767962 1.6398297 1.6971982 1.7494166 1.7570189 1.8204239 1.8465111 1.8985243 1.9217694 1.9634166 1.9745727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.32000 0.64000 6055 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854296 -3.3839857 -3.3810838 -3.3796589 -3.3763333 -3.3760220 -2.0033662 -2.0033582 -2.0031922 -2.0031792 -2.0030131 -2.0029668 -2.0023503 -2.0023122 -2.0021762 -2.0020911 -1.4539997 -0.4065858 -0.3936607 -0.3718201 -0.2263283 -0.1991956 0.2066424 0.2279864 0.3149717 0.3403931 0.3421723 0.3629040 0.3905231 0.4214900 0.4238956 0.4496032 0.4612335 0.4753586 0.5449836 0.5681614 0.5865942 0.6138718 0.8199529 0.8484262 0.8635802 0.8905870 0.9305228 0.9630302 1.1067473 1.1328052 1.1542396 1.1727544 1.1799895 1.1987221 1.2019467 1.2301053 1.2525348 1.2819186 1.2875604 1.3341673 1.3463018 1.3697477 1.3756950 1.4584352 1.4762600 1.6395579 1.7108525 1.7346488 1.7584046 1.8287098 1.8369827 1.9067815 1.9214031 1.9672384 1.9853513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.64000 6056 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836165 -3.3835399 -3.3814866 -3.3814090 -3.3764145 -3.3759546 -2.0033428 -2.0032584 -2.0032299 -2.0031474 -2.0031218 -2.0030348 -2.0022925 -2.0022633 -2.0021960 -2.0021077 -1.4567736 -0.4247518 -0.3836912 -0.3518782 -0.2435059 -0.1992786 0.2307670 0.2481694 0.3187190 0.3256928 0.3299586 0.3477151 0.3935463 0.4390096 0.4569222 0.4573307 0.4581404 0.4789043 0.5968239 0.6106583 0.6248080 0.6895115 0.7227146 0.8122142 0.8802457 0.8806271 0.9125536 0.9293579 1.0170299 1.1167798 1.1293004 1.1433210 1.1668415 1.1880854 1.2039954 1.2123506 1.2249078 1.2421425 1.2914328 1.2939158 1.3385821 1.3478517 1.4078687 1.4297182 1.4867516 1.5163483 1.6033622 1.6726683 1.7602646 1.8067256 1.8954928 1.9025012 1.9381124 1.9725274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.64000 6057 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838864 -3.3835430 -3.3814791 -3.3811386 -3.3764443 -3.3759258 -2.0033276 -2.0032466 -2.0032265 -2.0031420 -2.0031189 -2.0030425 -2.0023074 -2.0022732 -2.0022019 -2.0021234 -1.4570071 -0.4213871 -0.3858794 -0.3525212 -0.2450608 -0.1990372 0.2357348 0.2478277 0.3171563 0.3239077 0.3287237 0.3505393 0.3895132 0.4394714 0.4587887 0.4610541 0.4622983 0.4815061 0.5928435 0.6072335 0.6301820 0.6888751 0.7237357 0.8161842 0.8719825 0.8840247 0.9081815 0.9252169 1.0258702 1.1148331 1.1315272 1.1475904 1.1649101 1.1802683 1.2007522 1.2089234 1.2303682 1.2443119 1.2885805 1.2939932 1.3243066 1.3452495 1.4224894 1.4281123 1.4695013 1.5182968 1.6064834 1.6704397 1.7532705 1.8264307 1.8838361 1.8901779 1.9619947 1.9738204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1114.185 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.68000 0.64000 6058 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841658 -3.3835168 -3.3815029 -3.3808589 -3.3764731 -3.3758993 -2.0033285 -2.0032653 -2.0032302 -2.0031540 -2.0031339 -2.0030461 -2.0023099 -2.0022721 -2.0022076 -2.0021348 -1.4572251 -0.4175451 -0.3880009 -0.3537605 -0.2465149 -0.1988869 0.2407847 0.2477869 0.3156800 0.3220015 0.3276435 0.3534798 0.3856591 0.4398077 0.4598679 0.4644650 0.4673548 0.4838822 0.5885903 0.6024813 0.6346496 0.6852071 0.7263094 0.8227042 0.8659487 0.8780577 0.9103570 0.9304516 1.0356040 1.1077413 1.1238169 1.1587697 1.1624008 1.1678593 1.1996952 1.2053604 1.2359087 1.2477022 1.2832815 1.2899496 1.3066024 1.3565270 1.4174724 1.4451827 1.4530093 1.5255389 1.6127199 1.6700107 1.7439570 1.8371182 1.8687647 1.8850219 1.9613201 1.9783404 1.9941525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 658.240 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.70000 0.64000 6059 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844197 -3.3834919 -3.3815254 -3.3806059 -3.3764978 -3.3758755 -2.0033275 -2.0032558 -2.0032298 -2.0031495 -2.0031393 -2.0030552 -2.0023128 -2.0022778 -2.0022091 -2.0021357 -1.4574234 -0.4133103 -0.3899653 -0.3556037 -0.2478744 -0.1987823 0.2441866 0.2496632 0.3143530 0.3200882 0.3266292 0.3564306 0.3820691 0.4403488 0.4606896 0.4677434 0.4718586 0.4860417 0.5847125 0.5969627 0.6371972 0.6804964 0.7294179 0.8308543 0.8559553 0.8735921 0.9219076 0.9379179 1.0444907 1.0978725 1.1172200 1.1453393 1.1578350 1.1783350 1.1962685 1.2033950 1.2409892 1.2504746 1.2660742 1.2861733 1.3018642 1.3727231 1.4097877 1.4393328 1.4608968 1.5367476 1.6228995 1.6712994 1.7331616 1.8313739 1.8586494 1.8875212 1.9381428 1.9567302 1.9995259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 873.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.72000 0.64000 6060 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846409 -3.3834694 -3.3815453 -3.3803843 -3.3765197 -3.3758542 -2.0033314 -2.0032504 -2.0032341 -2.0031431 -2.0031327 -2.0030473 -2.0023129 -2.0022674 -2.0022061 -2.0021421 -1.4575984 -0.4088069 -0.3916676 -0.3580368 -0.2491236 -0.1986934 0.2449050 0.2542730 0.3131541 0.3183830 0.3256283 0.3592556 0.3788346 0.4412750 0.4611733 0.4707645 0.4753620 0.4880341 0.5812740 0.5916835 0.6370540 0.6765009 0.7323960 0.8390266 0.8424920 0.8775505 0.9373784 0.9460800 1.0492426 1.0858443 1.1118588 1.1314025 1.1549564 1.1865775 1.1913547 1.2032240 1.2440549 1.2454756 1.2538771 1.2850694 1.3004635 1.3898106 1.4010245 1.4317038 1.4736951 1.5499421 1.6357685 1.6754557 1.7210660 1.8191530 1.8459282 1.8922633 1.9074059 1.9465340 1.9899101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.64000 6061 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848274 -3.3834503 -3.3815618 -3.3801985 -3.3765385 -3.3758365 -2.0033271 -2.0032419 -2.0032301 -2.0031551 -2.0031378 -2.0030554 -2.0023009 -2.0022724 -2.0022242 -2.0021402 -1.4577466 -0.4042612 -0.3929358 -0.3610116 -0.2502295 -0.1986077 0.2450017 0.2592381 0.3119435 0.3171977 0.3246212 0.3617978 0.3760408 0.4426929 0.4611912 0.4734059 0.4775843 0.4899203 0.5775067 0.5885079 0.6336514 0.6743883 0.7352594 0.8253328 0.8517567 0.8861367 0.9514741 0.9577393 1.0451933 1.0727582 1.1086347 1.1232663 1.1515433 1.1818913 1.1952984 1.2028970 1.2279259 1.2477491 1.2542048 1.2853398 1.2990785 1.3914228 1.3984398 1.4376975 1.4850716 1.5633785 1.6458957 1.6854276 1.7081767 1.8074174 1.8298932 1.8668260 1.9083120 1.9416888 1.9804058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.64000 6062 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3834344 -3.3815761 -3.3800510 -3.3765533 -3.3758223 -2.0033230 -2.0032377 -2.0032241 -2.0031672 -2.0031452 -2.0030541 -2.0023089 -2.0022565 -2.0022298 -2.0021346 -1.4578650 -0.4002746 -0.3932777 -0.3644222 -0.2511500 -0.1985250 0.2450808 0.2635970 0.3106358 0.3167569 0.3236158 0.3638912 0.3737950 0.4446507 0.4605922 0.4755693 0.4785964 0.4916323 0.5731495 0.5886218 0.6273815 0.6741923 0.7382704 0.8114779 0.8618615 0.8987549 0.9586596 0.9767347 1.0311533 1.0614158 1.1077480 1.1149658 1.1511004 1.1769652 1.1987365 1.2015664 1.2150577 1.2491754 1.2544059 1.2868018 1.2974756 1.3826636 1.3969115 1.4539036 1.4977318 1.5765438 1.6488439 1.6902209 1.7074477 1.7966211 1.8105804 1.8436337 1.9097762 1.9453081 1.9709240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 0.64000 6063 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850837 -3.3834235 -3.3815860 -3.3799440 -3.3765642 -3.3758117 -2.0033155 -2.0032319 -2.0032122 -2.0031737 -2.0031545 -2.0030536 -2.0022895 -2.0022668 -2.0022247 -2.0021226 -1.4579514 -0.3982613 -0.3915042 -0.3680435 -0.2518427 -0.1984541 0.2451936 0.2669442 0.3093994 0.3169578 0.3226492 0.3653691 0.3722279 0.4470800 0.4592765 0.4771805 0.4787977 0.4929961 0.5692791 0.5915321 0.6194715 0.6750135 0.7414618 0.7998452 0.8697121 0.9150333 0.9635040 0.9954576 1.0131805 1.0531045 1.1002627 1.1077660 1.1573204 1.1755476 1.1974030 1.2011489 1.2049594 1.2498529 1.2544610 1.2890960 1.2960483 1.3755220 1.3941011 1.4672018 1.5136891 1.5895196 1.6464324 1.6765374 1.7268905 1.7832338 1.7942713 1.8320310 1.9082983 1.9468913 1.9650862 1.9895503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.80000 0.64000 6064 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851502 -3.3834168 -3.3815919 -3.3798793 -3.3765711 -3.3758056 -2.0033223 -2.0032369 -2.0031996 -2.0031872 -2.0031634 -2.0030598 -2.0022869 -2.0022692 -2.0022308 -2.0021265 -1.4580039 -0.3979632 -0.3884252 -0.3713232 -0.2522735 -0.1984060 0.2452942 0.2690392 0.3085173 0.3174450 0.3218390 0.3661468 0.3713961 0.4496711 0.4573930 0.4781742 0.4786801 0.4938547 0.5667311 0.5965867 0.6111493 0.6759030 0.7443008 0.7916597 0.8745843 0.9331410 0.9655846 0.9893532 1.0184012 1.0483131 1.0829002 1.1074384 1.1670013 1.1762044 1.1915222 1.1971611 1.2019239 1.2502286 1.2542760 1.2909896 1.2944627 1.3707900 1.3920337 1.4740899 1.5290761 1.6025615 1.6407059 1.6625355 1.7435436 1.7676636 1.7882400 1.8280696 1.9084291 1.9329138 1.9689880 1.9870808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.64000 6065 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851721 -3.3834146 -3.3815942 -3.3798585 -3.3765735 -3.3758035 -2.0033266 -2.0032355 -2.0032003 -2.0031871 -2.0031701 -2.0030755 -2.0022911 -2.0022793 -2.0022298 -2.0021341 -1.4580216 -0.3979762 -0.3868485 -0.3728549 -0.2524196 -0.1983891 0.2453342 0.2697521 0.3081968 0.3177205 0.3214827 0.3663567 0.3711640 0.4511880 0.4561178 0.4784989 0.4786024 0.4941448 0.5658542 0.6030661 0.6035363 0.6762667 0.7455317 0.7885956 0.8762350 0.9450333 0.9636346 0.9800863 1.0270921 1.0477095 1.0728149 1.1073304 1.1723231 1.1798534 1.1842883 1.1946417 1.2021703 1.2502820 1.2541155 1.2922699 1.2933180 1.3691306 1.3913413 1.4761123 1.5356016 1.6106237 1.6355171 1.6563146 1.7528543 1.7582924 1.7869903 1.8274930 1.9107979 1.9231995 1.9698590 1.9911401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.68000 0.30000 0.66000 6066 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854064 -3.3838214 -3.3812415 -3.3796769 -3.3763473 -3.3760077 -2.0033356 -2.0033298 -2.0031847 -2.0031676 -2.0030135 -2.0029620 -2.0023319 -2.0023028 -2.0021562 -2.0020893 -1.4542728 -0.4065722 -0.3918624 -0.3728185 -0.2283222 -0.1990151 0.2079017 0.2321293 0.3126976 0.3392907 0.3423505 0.3618640 0.3895882 0.4232081 0.4268269 0.4513689 0.4617429 0.4750578 0.5494235 0.5682524 0.5962837 0.6165598 0.8152561 0.8497715 0.8591867 0.8916615 0.9259621 0.9569565 1.0980442 1.1280385 1.1530696 1.1726819 1.1827160 1.1940696 1.2047753 1.2299683 1.2523253 1.2772812 1.2900467 1.3318967 1.3407514 1.3659365 1.3761081 1.4508786 1.4680361 1.6434855 1.7076102 1.7329097 1.7577346 1.8256803 1.8384936 1.9187287 1.9300710 1.9696087 1.9827850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 792.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.66000 6067 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834756 -3.3833948 -3.3816341 -3.3815510 -3.3763826 -3.3759862 -2.0033397 -2.0032666 -2.0032306 -2.0031427 -2.0030953 -2.0030349 -2.0022955 -2.0022662 -2.0022128 -2.0021124 -1.4565466 -0.4276129 -0.3817409 -0.3515449 -0.2421226 -0.1992387 0.2259334 0.2481253 0.3204382 0.3278876 0.3314607 0.3448568 0.3976360 0.4382487 0.4524677 0.4543645 0.4561053 0.4767883 0.6022997 0.6126377 0.6186102 0.6895981 0.7198249 0.8098470 0.8746906 0.8880000 0.9125999 0.9409851 1.0122875 1.1125040 1.1239365 1.1519593 1.1676864 1.1902042 1.2076107 1.2157135 1.2210835 1.2455067 1.2930850 1.2941769 1.3366910 1.3632069 1.3926055 1.4352769 1.5048849 1.5142501 1.5985340 1.6748938 1.7567614 1.7906592 1.8920942 1.9167308 1.9220965 1.9745762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.66000 6068 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837535 -3.3833990 -3.3816263 -3.3812738 -3.3764139 -3.3759555 -2.0033401 -2.0032616 -2.0032281 -2.0031548 -2.0031064 -2.0030284 -2.0023098 -2.0022650 -2.0022035 -2.0021104 -1.4567555 -0.4245956 -0.3838067 -0.3521465 -0.2435277 -0.1988708 0.2305960 0.2476705 0.3187502 0.3258249 0.3303978 0.3476229 0.3934666 0.4384293 0.4560969 0.4576409 0.4588506 0.4794604 0.5972731 0.6096022 0.6248812 0.6888964 0.7203661 0.8136789 0.8773363 0.8809625 0.9089493 0.9327516 1.0208586 1.1120252 1.1354362 1.1477109 1.1666711 1.1857160 1.2093681 1.2132597 1.2252077 1.2415281 1.2897501 1.2950727 1.3386561 1.3500269 1.4049643 1.4272915 1.4849642 1.5152047 1.6006753 1.6721553 1.7563989 1.8094633 1.8935403 1.9032438 1.9407271 1.9709196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.66000 6069 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840450 -3.3833715 -3.3816508 -3.3809824 -3.3764427 -3.3759275 -2.0033319 -2.0032512 -2.0032287 -2.0031533 -2.0031205 -2.0030427 -2.0023122 -2.0022767 -2.0022021 -2.0021236 -1.4569531 -0.4210528 -0.3858692 -0.3533371 -0.2447964 -0.1986566 0.2358009 0.2472968 0.3171118 0.3234799 0.3294590 0.3505254 0.3894397 0.4384098 0.4574739 0.4611218 0.4637529 0.4819907 0.5914507 0.6055926 0.6303171 0.6848254 0.7226203 0.8207322 0.8724333 0.8784375 0.9060795 0.9347714 1.0307744 1.1077987 1.1316184 1.1563867 1.1669033 1.1747732 1.2048083 1.2125619 1.2305281 1.2430842 1.2858579 1.2943956 1.3213943 1.3547553 1.4189798 1.4251463 1.4669409 1.5206645 1.6057766 1.6712927 1.7495201 1.8280281 1.8844973 1.8895545 1.9620213 1.9722848 1.9895654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.68000 0.66000 6070 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843129 -3.3833450 -3.3816747 -3.3807141 -3.3764690 -3.3759021 -2.0033254 -2.0032453 -2.0032242 -2.0031461 -2.0031224 -2.0030443 -2.0023111 -2.0022673 -2.0021995 -2.0021222 -1.4571357 -0.4170520 -0.3878452 -0.3551247 -0.2459579 -0.1985392 0.2409074 0.2475874 0.3156113 0.3209670 0.3285212 0.3534634 0.3856578 0.4385645 0.4583599 0.4644935 0.4685671 0.4843417 0.5859531 0.6006133 0.6338292 0.6794892 0.7258160 0.8291569 0.8658342 0.8718176 0.9137948 0.9413169 1.0407482 1.1026206 1.1222105 1.1558239 1.1611106 1.1766728 1.1995733 1.2110650 1.2359891 1.2470455 1.2785776 1.2897880 1.3058056 1.3699563 1.4097362 1.4431154 1.4525989 1.5299266 1.6150323 1.6718323 1.7403733 1.8349923 1.8690694 1.8898310 1.9533585 1.9599584 1.9942029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.70000 0.66000 6071 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845509 -3.3833215 -3.3816965 -3.3804771 -3.3764930 -3.3758790 -2.0033178 -2.0032559 -2.0032272 -2.0031427 -2.0031334 -2.0030443 -2.0023101 -2.0022757 -2.0022084 -2.0021340 -1.4572998 -0.4126834 -0.3896489 -0.3575005 -0.2470215 -0.1984723 0.2438951 0.2503922 0.3141983 0.3185466 0.3274948 0.3563144 0.3821939 0.4390781 0.4589160 0.4676606 0.4725616 0.4865102 0.5812853 0.5950996 0.6347489 0.6746823 0.7292622 0.8370335 0.8520156 0.8749417 0.9280033 0.9490816 1.0484557 1.0957936 1.1130514 1.1400568 1.1593377 1.1862537 1.1937532 1.2094623 1.2406734 1.2507823 1.2610051 1.2860229 1.3010296 1.3880761 1.3994658 1.4401748 1.4609439 1.5417232 1.6280411 1.6738221 1.7296878 1.8282864 1.8543617 1.8971838 1.9204545 1.9499808 1.9964431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.66000 6072 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847557 -3.3833003 -3.3817156 -3.3802727 -3.3765137 -3.3758595 -2.0033279 -2.0032519 -2.0032240 -2.0031564 -2.0031293 -2.0030423 -2.0023033 -2.0022802 -2.0022210 -2.0021412 -1.4574420 -0.4080777 -0.3911826 -0.3604270 -0.2479766 -0.1984246 0.2446214 0.2555649 0.3125362 0.3167699 0.3263441 0.3589392 0.3791438 0.4400849 0.4590546 0.4705123 0.4753813 0.4885273 0.5774735 0.5901416 0.6324358 0.6716683 0.7328554 0.8305888 0.8529483 0.8822900 0.9455520 0.9569587 1.0496305 1.0864997 1.1062182 1.1293921 1.1556068 1.1869728 1.1941552 1.2081902 1.2406449 1.2454010 1.2534237 1.2849872 1.2989557 1.3877155 1.4030542 1.4394109 1.4746459 1.5548289 1.6420665 1.6792808 1.7176972 1.8172220 1.8385019 1.8794154 1.9145869 1.9430082 1.9876134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.66000 6073 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849237 -3.3832830 -3.3817316 -3.3801065 -3.3765305 -3.3758436 -2.0033327 -2.0032507 -2.0032215 -2.0031681 -2.0031428 -2.0030645 -2.0023168 -2.0022830 -2.0022288 -2.0021440 -1.4575595 -0.4034653 -0.3922925 -0.3638245 -0.2487984 -0.1983819 0.2449160 0.2608949 0.3103575 0.3161205 0.3250406 0.3611941 0.3766006 0.4416540 0.4586237 0.4729244 0.4769315 0.4903682 0.5740396 0.5872706 0.6269678 0.6707742 0.7368573 0.8159472 0.8626069 0.8936042 0.9619794 0.9674085 1.0403126 1.0766191 1.1021741 1.1228316 1.1515637 1.1820596 1.1987368 1.2068093 1.2256179 1.2465805 1.2549668 1.2854531 1.2969819 1.3777849 1.4044645 1.4520783 1.4890763 1.5682206 1.6499804 1.6911998 1.7064715 1.8055269 1.8210639 1.8496162 1.9198838 1.9442667 1.9785125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 940.068 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.76000 0.66000 6074 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850526 -3.3832697 -3.3817427 -3.3799787 -3.3765429 -3.3758309 -2.0033216 -2.0032369 -2.0031971 -2.0031705 -2.0031468 -2.0030465 -2.0022905 -2.0022739 -2.0022231 -2.0021220 -1.4576498 -0.3994182 -0.3925601 -0.3675327 -0.2494536 -0.1983410 0.2451745 0.2655330 0.3080623 0.3164157 0.3235953 0.3629426 0.3746622 0.4438055 0.4574738 0.4748320 0.4774676 0.4919188 0.5707183 0.5875103 0.6194415 0.6712484 0.7415067 0.8020502 0.8710997 0.9089923 0.9684524 0.9875399 1.0230507 1.0680900 1.1004327 1.1115628 1.1540912 1.1801472 1.2004822 1.2047786 1.2138890 1.2475557 1.2559986 1.2876779 1.2954436 1.3694939 1.4012327 1.4655936 1.5074468 1.5818613 1.6498986 1.6892543 1.7153710 1.7924808 1.8027497 1.8306291 1.9185535 1.9546692 1.9682097 1.9959116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.78000 0.66000 6075 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851398 -3.3832610 -3.3817507 -3.3798926 -3.3765517 -3.3758228 -2.0033214 -2.0032349 -2.0031959 -2.0031754 -2.0031519 -2.0030490 -2.0022890 -2.0022697 -2.0022246 -2.0021219 -1.4577111 -0.3972393 -0.3910294 -0.3711999 -0.2499111 -0.1983077 0.2453986 0.2689858 0.3061657 0.3173510 0.3220262 0.3640876 0.3733969 0.4464388 0.4555506 0.4761446 0.4774593 0.4930220 0.5680329 0.5906282 0.6111715 0.6721122 0.7466220 0.7903240 0.8770192 0.9274793 0.9718114 0.9986738 1.0132985 1.0607862 1.0944951 1.0995212 1.1630624 1.1801528 1.1965579 1.2037119 1.2060707 1.2479950 1.2565813 1.2896046 1.2942650 1.3633603 1.3981490 1.4733506 1.5273876 1.5959102 1.6446229 1.6762970 1.7342557 1.7757979 1.7916393 1.8224420 1.9164074 1.9501604 1.9716935 1.9846608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.66000 6076 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851840 -3.3832567 -3.3817548 -3.3798500 -3.3765566 -3.3758188 -2.0033257 -2.0032394 -2.0031971 -2.0031860 -2.0031630 -2.0030521 -2.0022944 -2.0022814 -2.0022282 -2.0021301 -1.4577421 -0.3967842 -0.3887588 -0.3739065 -0.2501465 -0.1982889 0.2455317 0.2708460 0.3050803 0.3186669 0.3204335 0.3646266 0.3727936 0.4491793 0.4531639 0.4768116 0.4773313 0.4935876 0.5665607 0.5959195 0.6032339 0.6726985 0.7507724 0.7827424 0.8800518 0.9463170 0.9694801 0.9847118 1.0311302 1.0531873 1.0799399 1.0990668 1.1738411 1.1804994 1.1875069 1.2024891 1.2038268 1.2481477 1.2567551 1.2903890 1.2937649 1.3600692 1.3964437 1.4766855 1.5407763 1.6092488 1.6364606 1.6660594 1.7474390 1.7628554 1.7880127 1.8194391 1.9159674 1.9376908 1.9799438 1.9837837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.70000 0.30000 0.68000 6077 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853939 -3.3836553 -3.3814024 -3.3796851 -3.3763643 -3.3759920 -2.0033245 -2.0033240 -2.0031833 -2.0031637 -2.0030450 -2.0029695 -2.0023269 -2.0022932 -2.0021521 -2.0020965 -1.4545473 -0.4056527 -0.3908761 -0.3738795 -0.2305145 -0.1986591 0.2092184 0.2364291 0.3100464 0.3390371 0.3411506 0.3617124 0.3883628 0.4257490 0.4292750 0.4530926 0.4624813 0.4747755 0.5534655 0.5691521 0.6047989 0.6190443 0.8120069 0.8516731 0.8543471 0.8932020 0.9206490 0.9504169 1.0922081 1.1245306 1.1473291 1.1646041 1.1913476 1.1985173 1.2001112 1.2305146 1.2468361 1.2750687 1.2918557 1.3352869 1.3371721 1.3601525 1.3712859 1.4447402 1.4603943 1.6478802 1.7161829 1.7182095 1.7584994 1.8300151 1.8315120 1.9323120 1.9397807 1.9676135 1.9857844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.68000 6078 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833296 -3.3832455 -3.3817840 -3.3816977 -3.3763495 -3.3760167 -2.0033178 -2.0032560 -2.0032121 -2.0031356 -2.0030626 -2.0030316 -2.0022851 -2.0022637 -2.0021997 -2.0021118 -1.4563478 -0.4301029 -0.3799359 -0.3512532 -0.2408703 -0.1993925 0.2216224 0.2483021 0.3222773 0.3300006 0.3328161 0.3420577 0.4018427 0.4376921 0.4479760 0.4513491 0.4545520 0.4746481 0.6067822 0.6136577 0.6143344 0.6893088 0.7175798 0.8082293 0.8700275 0.8948962 0.9134733 0.9538532 1.0081600 1.1076580 1.1188250 1.1557742 1.1686031 1.1914748 1.2028293 1.2184652 1.2202152 1.2552885 1.2946500 1.2954427 1.3343191 1.3553444 1.3982838 1.4480636 1.5149793 1.5242281 1.5954058 1.6773887 1.7375561 1.7858358 1.8710818 1.9111504 1.9381473 1.9793613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.68000 6079 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836157 -3.3832507 -3.3817761 -3.3814131 -3.3763819 -3.3759865 -2.0033284 -2.0032668 -2.0032178 -2.0031534 -2.0030849 -2.0030277 -2.0022878 -2.0022661 -2.0022061 -2.0021114 -1.4565285 -0.4274650 -0.3818282 -0.3518083 -0.2421966 -0.1988157 0.2257693 0.2476649 0.3204687 0.3279666 0.3319570 0.3447420 0.3975455 0.4375400 0.4525231 0.4544613 0.4563153 0.4772936 0.6013518 0.6118902 0.6199798 0.6887712 0.7173929 0.8116710 0.8733251 0.8863622 0.9112389 0.9428479 1.0162429 1.1072357 1.1321280 1.1545845 1.1663684 1.1884950 1.2118165 1.2157935 1.2224430 1.2455947 1.2907236 1.2960202 1.3372426 1.3641298 1.3906674 1.4339200 1.5007455 1.5161841 1.5960543 1.6742977 1.7528582 1.7928729 1.8908443 1.9134393 1.9273440 1.9733680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5451.379 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.68000 6080 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832224 -3.3818017 -3.3811111 -3.3764116 -3.3759573 -2.0033216 -2.0032558 -2.0032158 -2.0031512 -2.0031070 -2.0030303 -2.0023048 -2.0022783 -2.0022146 -2.0021197 -1.4567017 -0.4242636 -0.3837764 -0.3529456 -0.2433386 -0.1984592 0.2307077 0.2470474 0.3186682 0.3254701 0.3312230 0.3475811 0.3933517 0.4371241 0.4549623 0.4578402 0.4603542 0.4798817 0.5941558 0.6088418 0.6260540 0.6845261 0.7189103 0.8190734 0.8728579 0.8820989 0.9067398 0.9406239 1.0260409 1.1033164 1.1401229 1.1538374 1.1681923 1.1811312 1.2090187 1.2193843 1.2265321 1.2392528 1.2865822 1.2959952 1.3360522 1.3569273 1.4071272 1.4228434 1.4819520 1.5188886 1.5995952 1.6730849 1.7523531 1.8121540 1.8913078 1.9000408 1.9468453 1.9671926 1.9950679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 851.400 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.68000 6081 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841992 -3.3831948 -3.3818269 -3.3808298 -3.3764392 -3.3759295 -2.0033197 -2.0032490 -2.0032131 -2.0031421 -2.0031114 -2.0030423 -2.0023055 -2.0022697 -2.0021976 -2.0021218 -1.4568642 -0.4205538 -0.3857012 -0.3546726 -0.2443410 -0.1982632 0.2361366 0.2467550 0.3169977 0.3226209 0.3304470 0.3504834 0.3893789 0.4368760 0.4560168 0.4612521 0.4652975 0.4823590 0.5873043 0.6044459 0.6303420 0.6787524 0.7216775 0.8279017 0.8697899 0.8768231 0.9079303 0.9454786 1.0365257 1.0990422 1.1336305 1.1596166 1.1654435 1.1769553 1.2028480 1.2180476 1.2317720 1.2418492 1.2819973 1.2943913 1.3184955 1.3671044 1.4115260 1.4283320 1.4657745 1.5254924 1.6073465 1.6731714 1.7457633 1.8288201 1.8813762 1.8912613 1.9599337 1.9676669 1.9731013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.68000 6082 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844537 -3.3831698 -3.3818507 -3.3805777 -3.3764643 -3.3759056 -2.0033247 -2.0032452 -2.0032167 -2.0031485 -2.0031229 -2.0030451 -2.0023107 -2.0022814 -2.0022028 -2.0021238 -1.4570127 -0.4164089 -0.3875220 -0.3569838 -0.2452349 -0.1981694 0.2411152 0.2476172 0.3154360 0.3196452 0.3295197 0.3533350 0.3856986 0.4369771 0.4566370 0.4645232 0.4697022 0.4846926 0.5814069 0.5989171 0.6321785 0.6733045 0.7250894 0.8358756 0.8618429 0.8744852 0.9191226 0.9528038 1.0459617 1.0945699 1.1237627 1.1495843 1.1620940 1.1846600 1.1964910 1.2145890 1.2367651 1.2467347 1.2729046 1.2893253 1.3050172 1.3850862 1.3996740 1.4451669 1.4553169 1.5350396 1.6192579 1.6741663 1.7367020 1.8322243 1.8643799 1.8974362 1.9341533 1.9520002 1.9936878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.68000 6083 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846752 -3.3831472 -3.3818713 -3.3803562 -3.3764868 -3.3758841 -2.0033352 -2.0032515 -2.0032225 -2.0031506 -2.0031172 -2.0030402 -2.0023124 -2.0022703 -2.0022166 -2.0021410 -1.4571442 -0.4119258 -0.3891578 -0.3598491 -0.2460329 -0.1981303 0.2434963 0.2515638 0.3135444 0.3171987 0.3283968 0.3560172 0.3824135 0.4375419 0.4568654 0.4675400 0.4730883 0.4868732 0.5768234 0.5930362 0.6308909 0.6694714 0.7289749 0.8352231 0.8574389 0.8799251 0.9355301 0.9606258 1.0513452 1.0895883 1.1135867 1.1365784 1.1598706 1.1905868 1.1925326 1.2121038 1.2402289 1.2497144 1.2581796 1.2855850 1.3003615 1.3860810 1.4045946 1.4451899 1.4655456 1.5469996 1.6345865 1.6767286 1.7266328 1.8251074 1.8473829 1.8926732 1.9171512 1.9445569 1.9927377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1109.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.72000 0.68000 6084 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848620 -3.3831285 -3.3818887 -3.3801705 -3.3765053 -3.3758664 -2.0033316 -2.0032485 -2.0032196 -2.0031631 -2.0031322 -2.0030368 -2.0023041 -2.0022813 -2.0022204 -2.0021394 -1.4572558 -0.4072442 -0.3905192 -0.3632079 -0.2467303 -0.1981137 0.2441722 0.2573658 0.3106676 0.3161304 0.3270486 0.3583944 0.3795956 0.4386639 0.4565818 0.4701815 0.4752287 0.4888865 0.5735707 0.5879615 0.6262851 0.6678032 0.7335064 0.8224502 0.8648805 0.8895840 0.9548319 0.9681330 1.0476828 1.0845609 1.1041539 1.1291707 1.1547441 1.1858912 1.1981052 1.2097929 1.2349701 1.2461027 1.2556497 1.2849346 1.2978272 1.3745540 1.4117779 1.4528140 1.4805562 1.5600879 1.6480072 1.6836775 1.7158062 1.8143887 1.8299515 1.8607493 1.9262006 1.9426112 1.9850366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.68000 6085 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850115 -3.3831139 -3.3819027 -3.3800236 -3.3765200 -3.3758522 -2.0033371 -2.0032468 -2.0032068 -2.0031710 -2.0031450 -2.0030626 -2.0023166 -2.0022837 -2.0022291 -2.0021299 -1.4573453 -0.4026042 -0.3914728 -0.3669418 -0.2473093 -0.1981029 0.2445585 0.2631701 0.3073138 0.3161554 0.3254857 0.3603440 0.3773346 0.4403863 0.4556287 0.4723434 0.4762205 0.4906380 0.5711600 0.5851099 0.6192250 0.6677681 0.7390025 0.8076837 0.8735639 0.9034763 0.9721391 0.9784275 1.0337012 1.0801723 1.0969923 1.1216559 1.1519446 1.1837024 1.2006591 1.2072482 1.2226385 1.2465274 1.2573580 1.2858209 1.2958569 1.3645054 1.4092974 1.4663046 1.4995868 1.5738228 1.6521368 1.6961561 1.7081579 1.8013605 1.8126896 1.8335780 1.9259437 1.9530460 1.9769829 1.9973608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.68000 6086 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851192 -3.3831026 -3.3819126 -3.3799165 -3.3765307 -3.3758415 -2.0033255 -2.0032437 -2.0031982 -2.0031731 -2.0031448 -2.0030487 -2.0022931 -2.0022779 -2.0022235 -2.0021230 -1.4574107 -0.3985587 -0.3916910 -0.3708123 -0.2477460 -0.1980921 0.2448814 0.2682008 0.3041388 0.3168942 0.3237503 0.3617655 0.3757097 0.4427008 0.4539024 0.4739607 0.4764499 0.4919994 0.5690216 0.5855348 0.6110609 0.6684149 0.7456570 0.7936439 0.8802934 0.9211622 0.9776548 0.9987796 1.0153877 1.0747324 1.0930469 1.1066030 1.1583160 1.1837633 1.2000719 1.2037413 1.2144362 1.2468926 1.2587503 1.2876104 1.2948011 1.3566217 1.4056091 1.4751139 1.5224617 1.5883860 1.6487096 1.6896431 1.7232364 1.7856559 1.7967590 1.8195379 1.9229520 1.9642224 1.9673571 1.9867651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.68000 6087 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851854 -3.3830962 -3.3819185 -3.3798524 -3.3765374 -3.3758355 -2.0033367 -2.0032336 -2.0031954 -2.0031864 -2.0031516 -2.0030511 -2.0023025 -2.0022891 -2.0022252 -2.0021287 -1.4574505 -0.3962683 -0.3905727 -0.3742521 -0.2480187 -0.1980835 0.2451108 0.2717675 0.3017297 0.3181331 0.3219398 0.3626087 0.3747438 0.4454883 0.4514495 0.4749531 0.4763652 0.4928527 0.5673767 0.5889721 0.6029731 0.6690386 0.7530970 0.7815335 0.8844717 0.9410940 0.9786391 0.9925428 1.0249425 1.0658994 1.0899140 1.0921689 1.1688887 1.1841502 1.1918575 1.2030521 1.2103688 1.2469468 1.2595519 1.2881800 1.2947739 1.3514904 1.4028957 1.4795169 1.5416359 1.6037385 1.6406468 1.6780658 1.7397969 1.7699872 1.7889369 1.8133144 1.9205601 1.9512420 1.9720126 1.9905959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.80000 0.68000 6088 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852074 -3.3830938 -3.3819199 -3.3798303 -3.3765397 -3.3758335 -2.0033258 -2.0032367 -2.0031912 -2.0031856 -2.0031557 -2.0030277 -2.0022972 -2.0022823 -2.0022261 -2.0021262 -1.4574638 -0.3957671 -0.3894996 -0.3758374 -0.2481114 -0.1980801 0.2451954 0.2730961 0.3007952 0.3192384 0.3206509 0.3628856 0.3744285 0.4484143 0.4486309 0.4752979 0.4763009 0.4931442 0.5667662 0.5930573 0.5973550 0.6692833 0.7578227 0.7752206 0.8858968 0.9568431 0.9698930 0.9862547 1.0423697 1.0532272 1.0845751 1.0911381 1.1792997 1.1812772 1.1855491 1.2031165 1.2092855 1.2470102 1.2599630 1.2883465 1.2953262 1.3497137 1.4019702 1.4809471 1.5492218 1.6142955 1.6332988 1.6724848 1.7471094 1.7630600 1.7873631 1.8113582 1.9196516 1.9453121 1.9720451 1.9987556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.70000 6089 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831815 -3.3830945 -3.3819375 -3.3818478 -3.3763166 -3.3760493 -2.0033315 -2.0032758 -2.0032162 -2.0031556 -2.0030644 -2.0030396 -2.0022891 -2.0022767 -2.0021985 -2.0021128 -1.4561807 -0.4321973 -0.3783261 -0.3510078 -0.2396452 -0.1998534 0.2179919 0.2487819 0.3242038 0.3316256 0.3340942 0.3393503 0.4061382 0.4373452 0.4434422 0.4485351 0.4533448 0.4725552 0.6031025 0.6158534 0.6170155 0.6883489 0.7162020 0.8074868 0.8669694 0.9007918 0.9150178 0.9670330 1.0047308 1.1026883 1.1139100 1.1508378 1.1706930 1.1906872 1.1956781 1.2204208 1.2215846 1.2639737 1.2958602 1.2978169 1.3312378 1.3409153 1.4077449 1.4692821 1.5182773 1.5438707 1.5940928 1.6797921 1.7090986 1.7874018 1.8422223 1.9114262 1.9465289 1.9846111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.70000 6090 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834733 -3.3830999 -3.3819290 -3.3815566 -3.3763492 -3.3760174 -2.0033240 -2.0032594 -2.0032199 -2.0031550 -2.0030727 -2.0030330 -2.0022901 -2.0022667 -2.0022003 -2.0021119 -1.4563298 -0.4299641 -0.3799973 -0.3515125 -0.2409632 -0.1989907 0.2214749 0.2478941 0.3222947 0.3299894 0.3333850 0.3419237 0.4017266 0.4367581 0.4485188 0.4514732 0.4544982 0.4751052 0.6024390 0.6151490 0.6170478 0.6882083 0.7151458 0.8103912 0.8693455 0.8913754 0.9144649 0.9548006 1.0121864 1.1023150 1.1268086 1.1566261 1.1669063 1.1891601 1.2070474 1.2177912 1.2224661 1.2550329 1.2917938 1.2976438 1.3320337 1.3594325 1.3961011 1.4475371 1.5105059 1.5272162 1.5927746 1.6765773 1.7354647 1.7856084 1.8713829 1.9092428 1.9381271 1.9791617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 649.332 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.62000 0.70000 6091 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837858 -3.3830708 -3.3819560 -3.3812444 -3.3763802 -3.3759875 -2.0033274 -2.0032641 -2.0032149 -2.0031429 -2.0030841 -2.0030257 -2.0022797 -2.0022615 -2.0022007 -2.0021099 -1.4564750 -0.4271364 -0.3817803 -0.3525923 -0.2420456 -0.1984103 0.2259093 0.2469956 0.3203388 0.3276553 0.3328789 0.3446715 0.3973775 0.4359080 0.4522619 0.4547007 0.4573455 0.4776578 0.5956276 0.6127110 0.6223906 0.6840540 0.7156630 0.8180165 0.8702684 0.8849229 0.9124038 0.9482996 1.0216542 1.0983632 1.1398259 1.1573697 1.1666400 1.1842012 1.2127662 1.2199095 1.2247419 1.2421614 1.2871401 1.2974247 1.3363309 1.3684873 1.3941559 1.4310034 1.4959104 1.5221852 1.5946796 1.6751410 1.7490527 1.7952608 1.8866507 1.9089602 1.9332192 1.9725233 1.9961184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.64000 0.70000 6092 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840791 -3.3830423 -3.3819824 -3.3809530 -3.3764090 -3.3759594 -2.0033266 -2.0032565 -2.0032149 -2.0031452 -2.0031072 -2.0030292 -2.0023090 -2.0022774 -2.0022128 -2.0021187 -1.4566132 -0.4237605 -0.3835993 -0.3542549 -0.2429432 -0.1980590 0.2311326 0.2463125 0.3184904 0.3247665 0.3323155 0.3475125 0.3932105 0.4352642 0.4537124 0.4580789 0.4620872 0.4801746 0.5881871 0.6086643 0.6270234 0.6780702 0.7176083 0.8274152 0.8681640 0.8840274 0.9077909 0.9503410 1.0321949 1.0940880 1.1431351 1.1567087 1.1698868 1.1786916 1.2065031 1.2234648 1.2294874 1.2363146 1.2824240 1.2963660 1.3323177 1.3661649 1.4149142 1.4170286 1.4799982 1.5245866 1.6003205 1.6748983 1.7483431 1.8146828 1.8883928 1.8943323 1.9518094 1.9655717 1.9766659 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 952.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.66000 0.70000 6093 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843477 -3.3830159 -3.3820076 -3.3806851 -3.3764358 -3.3759328 -2.0033217 -2.0032497 -2.0032176 -2.0031586 -2.0031086 -2.0030355 -2.0023072 -2.0022711 -2.0022103 -2.0021196 -1.4567417 -0.4198970 -0.3853763 -0.3564951 -0.2437027 -0.1978739 0.2367342 0.2462135 0.3168012 0.3215092 0.3315588 0.3503457 0.3893341 0.4349645 0.4544026 0.4614068 0.4667994 0.4826123 0.5814410 0.6030800 0.6295522 0.6721939 0.7205704 0.8357392 0.8661836 0.8800566 0.9124241 0.9567967 1.0425601 1.0899777 1.1359916 1.1573847 1.1626171 1.1837038 1.1991511 1.2182327 1.2343477 1.2418705 1.2768273 1.2938605 1.3154352 1.3809527 1.4028117 1.4367498 1.4664835 1.5310120 1.6105758 1.6754312 1.7420272 1.8286561 1.8760871 1.8924696 1.9450496 1.9558233 1.9769622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.70000 6094 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845860 -3.3829917 -3.3820297 -3.3804478 -3.3764588 -3.3759099 -2.0033332 -2.0032413 -2.0032182 -2.0031493 -2.0030986 -2.0030300 -2.0023118 -2.0022736 -2.0022114 -2.0021257 -1.4568578 -0.4156256 -0.3870338 -0.3592899 -0.2443574 -0.1977955 0.2412812 0.2479751 0.3149437 0.3184143 0.3305489 0.3530577 0.3858201 0.4351030 0.4546845 0.4645436 0.4706957 0.4849405 0.5759938 0.5965717 0.6291636 0.6677014 0.7243524 0.8383140 0.8640923 0.8801383 0.9261768 0.9644920 1.0506771 1.0859657 1.1265638 1.1446982 1.1625280 1.1908850 1.1929728 1.2137527 1.2383029 1.2470150 1.2678741 1.2888827 1.3040755 1.3873414 1.4027510 1.4519363 1.4608313 1.5406763 1.6252315 1.6766925 1.7340223 1.8292893 1.8576904 1.9009935 1.9164369 1.9473156 1.9899809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.70000 6095 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847911 -3.3829714 -3.3820491 -3.3802443 -3.3764792 -3.3758904 -2.0033332 -2.0032379 -2.0032213 -2.0031602 -2.0031186 -2.0030278 -2.0023039 -2.0022846 -2.0022152 -2.0021250 -1.4569589 -0.4110514 -0.3884964 -0.3625915 -0.2449237 -0.1977756 0.2429873 0.2531243 0.3118714 0.3166965 0.3292548 0.3555266 0.3827477 0.4357616 0.4545083 0.4673639 0.4734365 0.4871228 0.5722191 0.5900904 0.6254227 0.6652713 0.7290301 0.8296375 0.8687467 0.8872148 0.9444713 0.9720876 1.0523830 1.0820840 1.1162909 1.1348883 1.1588946 1.1876915 1.1971125 1.2102497 1.2381345 1.2480499 1.2595175 1.2852925 1.2996612 1.3742536 1.4167919 1.4560855 1.4735530 1.5525589 1.6416088 1.6794742 1.7248002 1.8215981 1.8388455 1.8743032 1.9246626 1.9428155 1.9863777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.72000 0.70000 6096 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849601 -3.3829551 -3.3820648 -3.3800775 -3.3764962 -3.3758743 -2.0033359 -2.0032497 -2.0032063 -2.0031689 -2.0031309 -2.0030348 -2.0023162 -2.0022712 -2.0022258 -2.0021215 -1.4570428 -0.4063274 -0.3896834 -0.3663087 -0.2454019 -0.1977802 0.2435661 0.2595886 0.3077860 0.3163295 0.3276954 0.3576379 0.3801978 0.4370032 0.4537358 0.4697661 0.4749750 0.4890800 0.5701355 0.5847576 0.6188995 0.6646176 0.7348541 0.8156980 0.8770255 0.8990725 0.9651661 0.9791063 1.0434245 1.0799941 1.1062800 1.1295093 1.1527123 1.1856929 1.1997210 1.2078063 1.2294197 1.2476169 1.2593678 1.2849819 1.2971787 1.3621520 1.4177481 1.4688625 1.4913624 1.5659693 1.6521598 1.6888134 1.7155849 1.8104981 1.8210994 1.8425390 1.9283244 1.9512715 1.9813086 1.9972366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.70000 6097 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850890 -3.3829424 -3.3820769 -3.3799506 -3.3765088 -3.3758621 -2.0033395 -2.0032496 -2.0032059 -2.0031715 -2.0031375 -2.0030486 -2.0023031 -2.0022868 -2.0022235 -2.0021261 -1.4571074 -0.4017172 -0.3904826 -0.3702728 -0.2457816 -0.1977905 0.2439533 0.2659681 0.3034539 0.3167416 0.3259227 0.3592878 0.3782421 0.4388495 0.4522527 0.4716516 0.4755627 0.4907017 0.5690568 0.5819352 0.6108763 0.6648781 0.7420740 0.8009672 0.8843049 0.9152572 0.9816578 0.9904124 1.0262814 1.0796367 1.0967080 1.1181703 1.1541099 1.1858696 1.1996634 1.2040743 1.2211021 1.2476362 1.2610309 1.2860716 1.2956820 1.3521200 1.4138750 1.4788887 1.5152729 1.5805955 1.6519618 1.6996530 1.7132469 1.7956248 1.8049234 1.8198244 1.9259969 1.9612289 1.9810512 1.9828580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.76000 0.70000 6098 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851760 -3.3829332 -3.3820850 -3.3798648 -3.3765179 -3.3758535 -2.0033329 -2.0032468 -2.0031969 -2.0031822 -2.0031408 -2.0030400 -2.0022949 -2.0022823 -2.0022224 -2.0021244 -1.4571514 -0.3977946 -0.3906662 -0.3741228 -0.2460469 -0.1977982 0.2442524 0.2715046 0.2994059 0.3176947 0.3240684 0.3604070 0.3769346 0.4412353 0.4500727 0.4729586 0.4756272 0.4918565 0.5679890 0.5827702 0.6025900 0.6653495 0.7508204 0.7867835 0.8894111 0.9345673 0.9859253 1.0021922 1.0166459 1.0782515 1.0869842 1.1028165 1.1631063 1.1869323 1.1959894 1.1992687 1.2173898 1.2474336 1.2625853 1.2870372 1.2958158 1.3447333 1.4103501 1.4843490 1.5386650 1.5966224 1.6455682 1.6909014 1.7302347 1.7791500 1.7913789 1.8099900 1.9235283 1.9596756 1.9674077 1.9939676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1296.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.70000 6099 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852202 -3.3829289 -3.3820893 -3.3798217 -3.3765222 -3.3758494 -2.0033370 -2.0032474 -2.0031953 -2.0031858 -2.0031460 -2.0030319 -2.0023099 -2.0022947 -2.0022244 -2.0021277 -1.4571736 -0.3956370 -0.3900770 -0.3769285 -0.2461836 -0.1978018 0.2444215 0.2750787 0.2966132 0.3188027 0.3225061 0.3609655 0.3762815 0.4438709 0.4475082 0.4736242 0.4755609 0.4924540 0.5671227 0.5864341 0.5953870 0.6656571 0.7608785 0.7739055 0.8920512 0.9549874 0.9795249 0.9907433 1.0387404 1.0636327 1.0837877 1.0943820 1.1742027 1.1859123 1.1876932 1.1988049 1.2159434 1.2472010 1.2635306 1.2868568 1.2965760 1.3406528 1.4083349 1.4868177 1.5531645 1.6129078 1.6356425 1.6814871 1.7427194 1.7677526 1.7865885 1.8048100 1.9216704 1.9517341 1.9636886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1062.040 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.56000 0.72000 6100 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830300 -3.3829405 -3.3820924 -3.3820006 -3.3762823 -3.3760819 -2.0033316 -2.0032789 -2.0032167 -2.0031555 -2.0030534 -2.0030417 -2.0022905 -2.0022789 -2.0021860 -2.0021010 -1.4560478 -0.4338743 -0.3769545 -0.3508126 -0.2383537 -0.2007144 0.2151546 0.2496357 0.3261791 0.3324108 0.3353663 0.3367973 0.4105170 0.4372492 0.4388907 0.4460329 0.4525305 0.4706032 0.5964097 0.6173149 0.6234531 0.6865231 0.7158759 0.8076434 0.8657193 0.9057990 0.9171441 0.9792692 1.0023877 1.0984640 1.1094398 1.1415183 1.1683343 1.1885831 1.1917581 1.2219598 1.2243883 1.2671718 1.2970956 1.3003919 1.3275574 1.3336930 1.4145304 1.4969261 1.5245028 1.5619071 1.5969095 1.6780567 1.6822072 1.7903859 1.8121672 1.9128753 1.9443395 1.9874084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.72000 6101 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833269 -3.3829467 -3.3820841 -3.3817045 -3.3763154 -3.3760492 -2.0033308 -2.0032736 -2.0032161 -2.0031579 -2.0030724 -2.0030410 -2.0022886 -2.0022752 -2.0021904 -2.0020998 -1.4561628 -0.4320668 -0.3783634 -0.3512634 -0.2397271 -0.1995032 0.2178647 0.2484408 0.3242112 0.3315314 0.3347255 0.3392039 0.4059956 0.4359729 0.4445615 0.4487046 0.4531577 0.4729793 0.5989146 0.6165422 0.6205502 0.6869527 0.7138872 0.8098856 0.8668152 0.8954552 0.9181219 0.9675171 1.0088108 1.0978134 1.1210988 1.1502417 1.1689364 1.1883454 1.2001113 1.2198376 1.2244903 1.2626301 1.2934538 1.3000300 1.3243264 1.3505525 1.4055582 1.4695168 1.5165465 1.5451170 1.5917729 1.6787667 1.7082992 1.7857024 1.8432118 1.9091032 1.9444029 1.9849303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.72000 6102 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836479 -3.3829167 -3.3821119 -3.3813836 -3.3763468 -3.3760182 -2.0033223 -2.0032587 -2.0032150 -2.0031432 -2.0030667 -2.0030254 -2.0022874 -2.0022656 -2.0021894 -2.0020975 -1.4562765 -0.4296393 -0.3799335 -0.3522833 -0.2408169 -0.1986231 0.2216277 0.2472133 0.3221076 0.3297088 0.3344138 0.3418265 0.4014854 0.4346948 0.4493438 0.4517915 0.4549100 0.4754258 0.5949303 0.6172840 0.6201533 0.6831204 0.7133011 0.8175451 0.8675078 0.8867994 0.9196095 0.9579298 1.0177522 1.0938424 1.1341315 1.1590076 1.1655954 1.1852294 1.2125233 1.2175783 1.2257540 1.2499464 1.2881089 1.2989810 1.3291301 1.3721969 1.3937171 1.4467077 1.5068029 1.5330043 1.5913627 1.6772278 1.7336438 1.7859544 1.8683960 1.9082444 1.9362556 1.9800544 1.9974424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.72000 6103 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839526 -3.3828875 -3.3821406 -3.3810814 -3.3763769 -3.3759893 -2.0033283 -2.0032653 -2.0032176 -2.0031438 -2.0030830 -2.0030283 -2.0023065 -2.0022766 -2.0021967 -2.0021057 -1.4563868 -0.4266309 -0.3815961 -0.3538782 -0.2416723 -0.1980372 0.2263636 0.2461495 0.3200833 0.3270815 0.3340901 0.3445803 0.3971375 0.4336902 0.4515111 0.4550537 0.4590094 0.4778945 0.5880945 0.6133861 0.6242181 0.6771676 0.7141914 0.8276061 0.8662087 0.8854792 0.9154204 0.9561321 1.0280642 1.0893866 1.1437920 1.1580208 1.1693849 1.1802487 1.2105740 1.2257548 1.2273185 1.2360608 1.2828126 1.2975943 1.3357352 1.3722359 1.4048687 1.4276870 1.4935137 1.5288397 1.5946683 1.6768888 1.7452624 1.7980158 1.8796827 1.9051419 1.9351871 1.9753689 1.9814444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.72000 6104 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842343 -3.3828600 -3.3821664 -3.3808007 -3.3764060 -3.3759622 -2.0033290 -2.0032579 -2.0032182 -2.0031572 -2.0030980 -2.0030308 -2.0023116 -2.0022747 -2.0022210 -2.0021217 -1.4564913 -0.4230928 -0.3832761 -0.3560430 -0.2423469 -0.1976869 0.2318640 0.2454773 0.3182431 0.3238534 0.3335477 0.3473713 0.3930669 0.4330270 0.4522801 0.4583743 0.4638704 0.4803521 0.5810840 0.6076123 0.6270959 0.6710900 0.7163817 0.8364784 0.8658389 0.8868598 0.9115296 0.9610011 1.0387757 1.0851831 1.1452774 1.1567847 1.1665005 1.1827368 1.2025239 1.2208154 1.2337396 1.2365802 1.2775982 1.2960206 1.3278893 1.3769213 1.4108022 1.4283289 1.4800403 1.5308515 1.6028025 1.6771976 1.7445352 1.8169414 1.8823818 1.8895221 1.9487190 1.9558197 1.9731540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.66000 0.72000 6105 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844880 -3.3828346 -3.3821900 -3.3805472 -3.3764308 -3.3759373 -2.0033201 -2.0032507 -2.0032133 -2.0031544 -2.0030882 -2.0030243 -2.0023049 -2.0022648 -2.0022189 -2.0021191 -1.4565876 -0.4190917 -0.3848970 -0.3587598 -0.2428894 -0.1975076 0.2375219 0.2457135 0.3164596 0.3203702 0.3327049 0.3500927 0.3893450 0.4327720 0.4525695 0.4615784 0.4681988 0.4827644 0.5750107 0.6005205 0.6274232 0.6661524 0.7197462 0.8404340 0.8685742 0.8849332 0.9189085 0.9683177 1.0483770 1.0814827 1.1384253 1.1525375 1.1622154 1.1899508 1.1941347 1.2142067 1.2373135 1.2436400 1.2717597 1.2933885 1.3121679 1.3902341 1.4005407 1.4495852 1.4692028 1.5369728 1.6156767 1.6778928 1.7393333 1.8277529 1.8693001 1.8926912 1.9236352 1.9506251 1.9805533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.72000 6106 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847112 -3.3828127 -3.3822112 -3.3803271 -3.3764522 -3.3759156 -2.0033399 -2.0032438 -2.0032167 -2.0031568 -2.0031043 -2.0030275 -2.0023119 -2.0022757 -2.0022111 -2.0021250 -1.4566735 -0.4147144 -0.3863857 -0.3619899 -0.2433359 -0.1974384 0.2412475 0.2487474 0.3137569 0.3177640 0.3315301 0.3526272 0.3860354 0.4329940 0.4524528 0.4645286 0.4715205 0.4850751 0.5705215 0.5929875 0.6244977 0.6630535 0.7242948 0.8359857 0.8737696 0.8873711 0.9347356 0.9759656 1.0540663 1.0778096 1.1295394 1.1412386 1.1617967 1.1872989 1.1962098 1.2093185 1.2385528 1.2476413 1.2652078 1.2884209 1.3028601 1.3776771 1.4175553 1.4623944 1.4694378 1.5464833 1.6321418 1.6787316 1.7322138 1.8256859 1.8494595 1.8879224 1.9126996 1.9450050 1.9820972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.72000 6107 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848984 -3.3827942 -3.3822288 -3.3801414 -3.3764707 -3.3758976 -2.0033369 -2.0032400 -2.0032062 -2.0031607 -2.0031150 -2.0030246 -2.0023038 -2.0022858 -2.0022143 -2.0021142 -1.4567469 -0.4100772 -0.3876720 -0.3656614 -0.2437056 -0.1974297 0.2423513 0.2549904 0.3094688 0.3168558 0.3300397 0.3548701 0.3832185 0.4337581 0.4518171 0.4671235 0.4736522 0.4872240 0.5680147 0.5859862 0.6185685 0.6617374 0.7301548 0.8245844 0.8813964 0.8963301 0.9546098 0.9830431 1.0511144 1.0750711 1.1201088 1.1350491 1.1559079 1.1851670 1.1979223 1.2070709 1.2333382 1.2495736 1.2627327 1.2852037 1.2991313 1.3637432 1.4253182 1.4724462 1.4845057 1.5587988 1.6478925 1.6823860 1.7245319 1.8179097 1.8294796 1.8555665 1.9245300 1.9482794 1.9769652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.72000 6108 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850480 -3.3827798 -3.3822428 -3.3799944 -3.3764857 -3.3758835 -2.0033382 -2.0032522 -2.0032046 -2.0031684 -2.0031285 -2.0030230 -2.0023018 -2.0022903 -2.0022194 -2.0021232 -1.4568061 -0.4053543 -0.3886843 -0.3696497 -0.2440045 -0.1974465 0.2428054 0.2621092 0.3044504 0.3168958 0.3282877 0.3567167 0.3809634 0.4351005 0.4505517 0.4692554 0.4747070 0.4890894 0.5674310 0.5804821 0.6107447 0.6614880 0.7374761 0.8105363 0.8889593 0.9103788 0.9760857 0.9896256 1.0376071 1.0746924 1.1107217 1.1283717 1.1514597 1.1857730 1.1958329 1.2056257 1.2258962 1.2501153 1.2638457 1.2852732 1.2971716 1.3512398 1.4227561 1.4841549 1.5069270 1.5730923 1.6537344 1.6948319 1.7170791 1.8054444 1.8130517 1.8257915 1.9249489 1.9594265 1.9742512 1.9941467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.74000 0.72000 6109 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851561 -3.3827692 -3.3822533 -3.3798882 -3.3764971 -3.3758729 -2.0033384 -2.0032515 -2.0032048 -2.0031796 -2.0031341 -2.0030319 -2.0023078 -2.0022946 -2.0022204 -2.0021255 -1.4568494 -0.4008594 -0.3893308 -0.3737125 -0.2442279 -0.1974678 0.2431317 0.2691383 0.2991532 0.3175401 0.3264043 0.3580826 0.3793254 0.4369884 0.4486501 0.4708450 0.4750252 0.4905472 0.5677376 0.5778723 0.6022691 0.6616373 0.7463216 0.7960803 0.8947760 0.9283126 0.9899916 1.0025801 1.0193035 1.0755010 1.0989644 1.1148026 1.1573945 1.1873404 1.1935650 1.1995983 1.2224091 1.2497066 1.2656955 1.2863533 1.2966435 1.3411462 1.4186761 1.4906270 1.5327652 1.5890433 1.6498953 1.7020442 1.7199150 1.7893179 1.7972546 1.8088353 1.9232594 1.9589622 1.9689118 1.9977658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.76000 0.72000 6110 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852221 -3.3827624 -3.3822598 -3.3798236 -3.3765036 -3.3758667 -2.0033399 -2.0032644 -2.0031964 -2.0031860 -2.0031387 -2.0030266 -2.0023122 -2.0022978 -2.0022233 -2.0021267 -1.4568759 -0.3972794 -0.3894808 -0.3772779 -0.2443672 -0.1974833 0.2433546 0.2753229 0.2940988 0.3185007 0.3246801 0.3589162 0.3783411 0.4391992 0.4463665 0.4718228 0.4750417 0.4914704 0.5673584 0.5795159 0.5942728 0.6618225 0.7565938 0.7822112 0.8984338 0.9485195 0.9922855 0.9959377 1.0293362 1.0756183 1.0804736 1.1059745 1.1675400 1.1881479 1.1908461 1.1924528 1.2216997 1.2490872 1.2673764 1.2863867 1.2978001 1.3342100 1.4156601 1.4940645 1.5527826 1.6069218 1.6413301 1.6924585 1.7356165 1.7749811 1.7868146 1.8011282 1.9218094 1.9549087 1.9581527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.72000 6111 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852446 -3.3827604 -3.3822620 -3.3798029 -3.3765060 -3.3758647 -2.0033562 -2.0032689 -2.0032011 -2.0031938 -2.0031463 -2.0030300 -2.0023275 -2.0023115 -2.0022302 -2.0021304 -1.4568848 -0.3958480 -0.3893243 -0.3789125 -0.2444147 -0.1974889 0.2434350 0.2784213 0.2913912 0.3190714 0.3238480 0.3591941 0.3780084 0.4406164 0.4449079 0.4721514 0.4750083 0.4917861 0.5669621 0.5823915 0.5895059 0.6618952 0.7658747 0.7716998 0.8996866 0.9652640 0.9773443 0.9948808 1.0501232 1.0587628 1.0775084 1.1034423 1.1757253 1.1822293 1.1892413 1.1919078 1.2212581 1.2487356 1.2680546 1.2860781 1.2987403 1.3315475 1.4145375 1.4951328 1.5602671 1.6205310 1.6319704 1.6867365 1.7421932 1.7694540 1.7847221 1.7972664 1.9209903 1.9514008 1.9555534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 996.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.54000 0.74000 6112 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828766 -3.3827854 -3.3822490 -3.3821555 -3.3762488 -3.3761157 -2.0033322 -2.0032897 -2.0032178 -2.0031595 -2.0030504 -2.0030438 -2.0022943 -2.0022809 -2.0021860 -2.0021016 -1.4559515 -0.4351180 -0.3758580 -0.3506710 -0.2369229 -0.2020422 0.2131785 0.2509140 0.3280509 0.3323006 0.3345473 0.3364307 0.4149589 0.4343298 0.4374566 0.4438930 0.4521402 0.4688356 0.5895332 0.6188153 0.6300454 0.6837086 0.7167479 0.8086685 0.8663430 0.9100068 0.9197860 0.9881972 1.0022755 1.0950347 1.1054050 1.1299301 1.1606711 1.1847618 1.1913968 1.2230177 1.2263260 1.2643338 1.2982258 1.2997332 1.3233979 1.3388330 1.4198500 1.5276252 1.5332745 1.5739945 1.6071350 1.6470033 1.6844556 1.7803823 1.7955471 1.9145204 1.9343471 1.9860092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.74000 6113 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831772 -3.3827914 -3.3822403 -3.3818548 -3.3762821 -3.3760818 -2.0033310 -2.0032773 -2.0032166 -2.0031463 -2.0030525 -2.0030413 -2.0022900 -2.0022770 -2.0021861 -2.0021003 -1.4560300 -0.4337517 -0.3769702 -0.3510651 -0.2384004 -0.2004401 0.2150460 0.2493717 0.3261718 0.3323024 0.3358532 0.3367595 0.4103334 0.4347960 0.4411741 0.4462535 0.4522630 0.4709854 0.5931947 0.6174665 0.6266835 0.6848086 0.7138087 0.8101321 0.8660570 0.8990250 0.9218711 0.9795574 1.0064337 1.0941455 1.1152750 1.1404871 1.1663501 1.1874698 1.1948348 1.2217172 1.2271174 1.2644695 1.2952638 1.3027896 1.3182254 1.3465169 1.4124582 1.4974335 1.5242878 1.5625019 1.5950259 1.6753251 1.6834579 1.7878029 1.8135273 1.9099723 1.9416725 1.9881257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.74000 6114 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835057 -3.3827612 -3.3822693 -3.3815271 -3.3763143 -3.3760500 -2.0033350 -2.0032724 -2.0032187 -2.0031455 -2.0030611 -2.0030322 -2.0022907 -2.0022746 -2.0021859 -2.0020984 -1.4561097 -0.4317460 -0.3782857 -0.3520234 -0.2395586 -0.1991981 0.2180151 0.2477730 0.3239526 0.3313013 0.3358111 0.3390941 0.4056608 0.4333488 0.4464062 0.4491457 0.4531192 0.4732534 0.5919999 0.6184356 0.6235171 0.6814677 0.7121565 0.8175104 0.8657704 0.8887344 0.9261554 0.9688837 1.0144707 1.0900598 1.1268337 1.1520653 1.1659993 1.1857354 1.2061577 1.2193162 1.2281492 1.2555899 1.2902623 1.3009530 1.3204021 1.3674285 1.4009820 1.4699415 1.5155251 1.5491764 1.5900876 1.6788486 1.7082707 1.7844071 1.8417359 1.9069234 1.9406267 1.9846369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.040 207.611 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.74000 6115 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838201 -3.3827311 -3.3822991 -3.3812140 -3.3763456 -3.3760196 -2.0033274 -2.0032674 -2.0032202 -2.0031570 -2.0030678 -2.0030300 -2.0022864 -2.0022652 -2.0021965 -2.0021013 -1.4561887 -0.4291324 -0.3797447 -0.3535484 -0.2404343 -0.1983030 0.2220731 0.2463070 0.3217615 0.3292521 0.3357382 0.3417158 0.4011387 0.4320910 0.4494438 0.4522701 0.4561743 0.4756072 0.5867423 0.6183772 0.6224043 0.6757479 0.7119177 0.8281667 0.8642438 0.8852661 0.9257292 0.9631220 1.0243596 1.0853620 1.1371458 1.1596655 1.1661894 1.1815271 1.2141976 1.2206320 1.2295916 1.2407579 1.2838963 1.2985829 1.3304343 1.3813666 1.3971756 1.4461094 1.5053813 1.5393933 1.5906602 1.6788263 1.7316766 1.7870016 1.8620959 1.9079208 1.9316960 1.9803250 1.9900692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.74000 6116 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841143 -3.3827022 -3.3823268 -3.3809226 -3.3763743 -3.3759916 -2.0033350 -2.0032664 -2.0032168 -2.0031565 -2.0030709 -2.0030222 -2.0023104 -2.0022723 -2.0022038 -2.0021070 -1.4562654 -0.4259545 -0.3812775 -0.3556350 -0.2410810 -0.1977114 0.2271135 0.2451511 0.3197565 0.3263554 0.3354472 0.3444414 0.3968736 0.4311344 0.4503624 0.4555022 0.4609473 0.4780081 0.5801174 0.6124843 0.6250220 0.6696829 0.7131423 0.8378688 0.8643067 0.8877770 0.9196623 0.9654575 1.0350294 1.0810124 1.1453080 1.1563121 1.1697498 1.1808370 1.2071587 1.2243009 1.2314267 1.2341982 1.2781947 1.2972928 1.3347545 1.3760389 1.4196907 1.4264943 1.4934878 1.5357822 1.5964005 1.6791608 1.7418925 1.8011719 1.8703137 1.9023331 1.9329159 1.9644925 1.9819884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1085.536 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.64000 0.74000 6117 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843832 -3.3826760 -3.3823520 -3.3806558 -3.3764005 -3.3759658 -2.0033264 -2.0032581 -2.0032143 -2.0031665 -2.0030802 -2.0030200 -2.0023107 -2.0022720 -2.0022054 -2.0021088 -1.4563378 -0.4222686 -0.3828099 -0.3582686 -0.2415555 -0.1973608 0.2328609 0.2445498 0.3179337 0.3228696 0.3348169 0.3471475 0.3929486 0.4305409 0.4506056 0.4587062 0.4656043 0.4804261 0.5737759 0.6047906 0.6258304 0.6645277 0.7158361 0.8422396 0.8698466 0.8906564 0.9172722 0.9720305 1.0452339 1.0773734 1.1459922 1.1556051 1.1625146 1.1882827 1.1962479 1.2152425 1.2367043 1.2404687 1.2727420 1.2958316 1.3228361 1.3872837 1.4082461 1.4450657 1.4819916 1.5372021 1.6069598 1.6795612 1.7415650 1.8188662 1.8731395 1.8866966 1.9349811 1.9445508 1.9796359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.74000 6118 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846223 -3.3826528 -3.3823745 -3.3804184 -3.3764237 -3.3759427 -2.0033485 -2.0032535 -2.0032175 -2.0031646 -2.0030981 -2.0030234 -2.0023108 -2.0022806 -2.0022145 -2.0021147 -1.4564041 -0.4181489 -0.3842691 -0.3614164 -0.2419087 -0.1971841 0.2383312 0.2453479 0.3157884 0.3194895 0.3338104 0.3497281 0.3894253 0.4303729 0.4504706 0.4617363 0.4694498 0.4828071 0.5686788 0.5963229 0.6236354 0.6609344 0.7200286 0.8405764 0.8781515 0.8910587 0.9269693 0.9795701 1.0530866 1.0742142 1.1400468 1.1481781 1.1617718 1.1861108 1.1949250 1.2089375 1.2385364 1.2461606 1.2678784 1.2929514 1.3087543 1.3846925 1.4148014 1.4655566 1.4737859 1.5430617 1.6219417 1.6796950 1.7374042 1.8255847 1.8610039 1.8917382 1.9036479 1.9459528 1.9769523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.74000 6119 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848279 -3.3826325 -3.3823939 -3.3802151 -3.3764433 -3.3759221 -2.0033430 -2.0032451 -2.0032016 -2.0031601 -2.0030987 -2.0030143 -2.0023096 -2.0022880 -2.0022031 -2.0021013 -1.4564625 -0.4136898 -0.3855854 -0.3650215 -0.2421784 -0.1971188 0.2409204 0.2499209 0.3119539 0.3177287 0.3324407 0.3520763 0.3863665 0.4306957 0.4499146 0.4644703 0.4721900 0.4850866 0.5654612 0.5880536 0.6183323 0.6589857 0.7257562 0.8328406 0.8863864 0.8959432 0.9445423 0.9867130 1.0555512 1.0709670 1.1325144 1.1399108 1.1594692 1.1813764 1.1966119 1.2062436 1.2355374 1.2502899 1.2656923 1.2881540 1.3016862 1.3695868 1.4299474 1.4762871 1.4817201 1.5529832 1.6392837 1.6802503 1.7318945 1.8217304 1.8404258 1.8697094 1.9115152 1.9448893 1.9720119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.74000 6120 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849971 -3.3826162 -3.3824103 -3.3800484 -3.3764598 -3.3759061 -2.0033403 -2.0032440 -2.0032072 -2.0031651 -2.0031143 -2.0030162 -2.0023047 -2.0022968 -2.0022051 -2.0021016 -1.4565114 -0.4090239 -0.3866950 -0.3689879 -0.2423878 -0.1971150 0.2415650 0.2570359 0.3067887 0.3173198 0.3307563 0.3540920 0.3838373 0.4315498 0.4488133 0.4668014 0.4737896 0.4871660 0.5644619 0.5807936 0.6107955 0.6581613 0.7330236 0.8207894 0.8941256 0.9070570 0.9655746 0.9929819 1.0477076 1.0694935 1.1246809 1.1355926 1.1515223 1.1813909 1.1933776 1.2064087 1.2291173 1.2526438 1.2667449 1.2854046 1.2988929 1.3549286 1.4316009 1.4903774 1.4987528 1.5661869 1.6520904 1.6859765 1.7257881 1.8137412 1.8196630 1.8382213 1.9200855 1.9539554 1.9658868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.74000 6121 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851260 -3.3826039 -3.3824227 -3.3799212 -3.3764726 -3.3758938 -2.0033423 -2.0032543 -2.0032075 -2.0031659 -2.0031227 -2.0030249 -2.0023074 -2.0022984 -2.0022076 -2.0021031 -1.4565494 -0.4043608 -0.3875344 -0.3731439 -0.2425464 -0.1971363 0.2418828 0.2647354 0.3009666 0.3176270 0.3288831 0.3556815 0.3818990 0.4329330 0.4471409 0.4686415 0.4744901 0.4889040 0.5655247 0.5753050 0.6022168 0.6578702 0.7417547 0.8070525 0.9004593 0.9229953 0.9864868 0.9997706 1.0311214 1.0703188 1.1141350 1.1258845 1.1523382 1.1815787 1.1912969 1.2027110 1.2257342 1.2531194 1.2687674 1.2859888 1.2976431 1.3421616 1.4277285 1.4980125 1.5250684 1.5819104 1.6529907 1.7009771 1.7197395 1.7994754 1.8060809 1.8112189 1.9201960 1.9573742 1.9647126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1012.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.74000 0.74000 6122 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852137 -3.3825954 -3.3824307 -3.3798352 -3.3764820 -3.3758853 -2.0033359 -2.0032670 -2.0032013 -2.0031837 -2.0031277 -2.0030137 -2.0023062 -2.0022963 -2.0022132 -2.0021089 -1.4565753 -0.4001139 -0.3880301 -0.3771291 -0.2426553 -0.1971601 0.2421132 0.2724193 0.2946968 0.3183658 0.3270570 0.3567776 0.3805938 0.4347021 0.4450785 0.4699191 0.4746691 0.4901608 0.5669837 0.5733156 0.5936335 0.6577744 0.7516657 0.7933261 0.9049429 0.9420196 0.9963718 1.0071719 1.0208950 1.0715946 1.0946955 1.1180245 1.1607348 1.1806135 1.1913208 1.1950588 1.2257668 1.2523853 1.2710735 1.2867670 1.2986594 1.3318078 1.4239113 1.5022979 1.5488889 1.5999143 1.6467654 1.7033165 1.7265674 1.7840016 1.7902372 1.8000727 1.9193246 1.9525782 1.9580897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.76000 0.74000 6123 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852575 -3.3825908 -3.3824353 -3.3797927 -3.3764863 -3.3758810 -2.0033434 -2.0032682 -2.0031952 -2.0031858 -2.0031319 -2.0030232 -2.0023156 -2.0022999 -2.0022158 -2.0021132 -1.4565885 -0.3972411 -0.3881364 -0.3800166 -0.2427112 -0.1971747 0.2422437 0.2795145 0.2883587 0.3190943 0.3257658 0.3573337 0.3799370 0.4363008 0.4432857 0.4705621 0.4746724 0.4908231 0.5665232 0.5764196 0.5863300 0.6577451 0.7613642 0.7816044 0.9072845 0.9620944 0.9877392 0.9987030 1.0434910 1.0704068 1.0727817 1.1145856 1.1696119 1.1804734 1.1855529 1.1927844 1.2260912 1.2516254 1.2728330 1.2863121 1.3011400 1.3253371 1.4217435 1.5042931 1.5628024 1.6189581 1.6366495 1.6944098 1.7388114 1.7741828 1.7837259 1.7929789 1.9187533 1.9496128 1.9505767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.76000 6124 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827209 -3.3826288 -3.3824067 -3.3823120 -3.3762153 -3.3761493 -2.0033367 -2.0033002 -2.0032255 -2.0031662 -2.0030515 -2.0030433 -2.0022982 -2.0022942 -2.0021852 -2.0021025 -1.4558933 -0.4359166 -0.3750630 -0.3505853 -0.2353039 -0.2038716 0.2120948 0.2526566 0.3291121 0.3313208 0.3333212 0.3370859 0.4194385 0.4297808 0.4380307 0.4421835 0.4521763 0.4673071 0.5828511 0.6204368 0.6363354 0.6798967 0.7189270 0.8105105 0.8687868 0.9134659 0.9228901 0.9912150 1.0058039 1.0926288 1.1018613 1.1170831 1.1519860 1.1797738 1.1915787 1.2235869 1.2246116 1.2607945 1.2979022 1.2992501 1.3189822 1.3516886 1.4252870 1.5444760 1.5584442 1.5793930 1.6161510 1.6271963 1.6864936 1.7513873 1.7992278 1.9164491 1.9202414 1.9807403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.76000 6125 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830247 -3.3826356 -3.3823983 -3.3820081 -3.3762487 -3.3761152 -2.0033335 -2.0032904 -2.0032208 -2.0031505 -2.0030500 -2.0030432 -2.0022925 -2.0022875 -2.0021856 -2.0021011 -1.4559338 -0.4350028 -0.3758540 -0.3509215 -0.2369143 -0.2018616 0.2130835 0.2507355 0.3280487 0.3322103 0.3341811 0.3371564 0.4147158 0.4323827 0.4392862 0.4441816 0.4518216 0.4691802 0.5869030 0.6187917 0.6329521 0.6817066 0.7150337 0.8110946 0.8671597 0.9023652 0.9255280 0.9887890 1.0058595 1.0915559 1.1094500 1.1289204 1.1593647 1.1843230 1.1927636 1.2228381 1.2280915 1.2618327 1.2962499 1.3025491 1.3174057 1.3488657 1.4182097 1.5281930 1.5342289 1.5741594 1.6058498 1.6458979 1.6841116 1.7802979 1.7940711 1.9106178 1.9325923 1.9874029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.76000 6126 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833590 -3.3826050 -3.3824286 -3.3816746 -3.3762815 -3.3760825 -2.0033333 -2.0032876 -2.0032199 -2.0031481 -2.0030593 -2.0030370 -2.0022918 -2.0022857 -2.0021857 -2.0021000 -1.4559771 -0.4334355 -0.3768799 -0.3518171 -0.2381889 -0.2002137 0.2151774 0.2487335 0.3258348 0.3321784 0.3360970 0.3374783 0.4098706 0.4316551 0.4438217 0.4468251 0.4519402 0.4712164 0.5875494 0.6185562 0.6293727 0.6789579 0.7124207 0.8177774 0.8656964 0.8909945 0.9316283 0.9796987 1.0120706 1.0874563 1.1188012 1.1421920 1.1620714 1.1866914 1.1997130 1.2210934 1.2302984 1.2570842 1.2930809 1.3043456 1.3130646 1.3639633 1.4074978 1.4982483 1.5249757 1.5655613 1.5930364 1.6722787 1.6869926 1.7854267 1.8129490 1.9058335 1.9385876 1.9876172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.76000 6127 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836825 -3.3825743 -3.3824587 -3.3813523 -3.3763132 -3.3760513 -2.0033271 -2.0032814 -2.0032248 -2.0031557 -2.0030560 -2.0030321 -2.0022901 -2.0022745 -2.0021943 -2.0021013 -1.4560221 -0.4312389 -0.3780931 -0.3532713 -0.2391424 -0.1989482 0.2184212 0.2468368 0.3235012 0.3309803 0.3371786 0.3390255 0.4051669 0.4303819 0.4475289 0.4498002 0.4537544 0.4733868 0.5841659 0.6202634 0.6248948 0.6735892 0.7111235 0.8286704 0.8630845 0.8857644 0.9351035 0.9713006 1.0212461 1.0824496 1.1284236 1.1537837 1.1626592 1.1839239 1.2125675 1.2186773 1.2322389 1.2451266 1.2867010 1.2994680 1.3235257 1.3851158 1.3950401 1.4708849 1.5161355 1.5547196 1.5887911 1.6796990 1.7086303 1.7837455 1.8374314 1.9047618 1.9356795 1.9817624 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.76000 6128 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839879 -3.3825444 -3.3824878 -3.3810499 -3.3763432 -3.3760218 -2.0033317 -2.0032836 -2.0032220 -2.0031595 -2.0030684 -2.0030249 -2.0023041 -2.0022762 -2.0022036 -2.0021028 -1.4560677 -0.4284496 -0.3794323 -0.3552784 -0.2398191 -0.1980433 0.2227794 0.2452092 0.3213332 0.3287005 0.3372139 0.3415895 0.4007187 0.4292424 0.4487111 0.4528849 0.4580850 0.4756630 0.5784418 0.6175080 0.6235705 0.6676986 0.7113128 0.8395428 0.8621637 0.8868736 0.9316939 0.9702004 1.0315773 1.0777246 1.1376398 1.1547503 1.1697674 1.1798602 1.2118926 1.2260736 1.2296673 1.2347997 1.2797106 1.2979304 1.3341888 1.3794771 1.4130088 1.4469341 1.5062920 1.5461551 1.5914121 1.6809081 1.7298550 1.7890767 1.8530658 1.9084266 1.9252416 1.9702336 1.9926702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 807.612 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.76000 6129 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842703 -3.3825171 -3.3825146 -3.3807704 -3.3763706 -3.3759946 -2.0033294 -2.0032787 -2.0032210 -2.0031675 -2.0030734 -2.0030149 -2.0023139 -2.0022830 -2.0022053 -2.0021062 -1.4561126 -0.4251154 -0.3808276 -0.3578246 -0.2402768 -0.1974487 0.2281146 0.2440092 0.3193976 0.3255585 0.3368394 0.3442565 0.3966035 0.4283861 0.4488619 0.4560167 0.4629310 0.4780103 0.5722236 0.6093013 0.6245165 0.6625435 0.7131610 0.8440569 0.8694424 0.8913325 0.9248103 0.9755301 1.0418402 1.0740005 1.1448993 1.1525506 1.1676345 1.1846382 1.2010009 1.2177095 1.2350718 1.2386167 1.2737930 1.2969479 1.3315031 1.3818093 1.4238433 1.4410415 1.4956516 1.5422941 1.5995493 1.6814487 1.7389427 1.8046412 1.8591419 1.8993367 1.9289105 1.9470705 1.9868266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.76000 6130 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845249 -3.3825387 -3.3824923 -3.3805172 -3.3763952 -3.3759695 -2.0033336 -2.0032793 -2.0032108 -2.0031620 -2.0030697 -2.0030161 -2.0023109 -2.0022749 -2.0022020 -2.0021025 -1.4561552 -0.4212991 -0.3822070 -0.3608825 -0.2405754 -0.1970981 0.2340439 0.2435366 0.3175305 0.3219464 0.3360454 0.3468614 0.3928874 0.4278924 0.4486452 0.4590563 0.4672255 0.4803860 0.5667419 0.5999433 0.6229361 0.6586649 0.7167972 0.8435175 0.8809340 0.8954064 0.9244669 0.9828114 1.0505330 1.0715592 1.1444953 1.1532643 1.1604123 1.1875321 1.1925719 1.2106550 1.2385231 1.2446658 1.2691027 1.2956688 1.3173231 1.3909430 1.4155398 1.4635997 1.4859716 1.5434071 1.6124694 1.6814124 1.7395751 1.8197549 1.8630618 1.8836645 1.9163641 1.9392813 1.9758941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.76000 6131 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847482 -3.3825606 -3.3824702 -3.3802973 -3.3764168 -3.3759482 -2.0033468 -2.0032631 -2.0032094 -2.0031635 -2.0030889 -2.0030108 -2.0023146 -2.0022853 -2.0022120 -2.0021101 -1.4561941 -0.4170818 -0.3835008 -0.3644058 -0.2407675 -0.1969225 0.2388709 0.2453016 0.3146680 0.3190932 0.3348378 0.3492927 0.3896065 0.4278228 0.4480768 0.4618687 0.4705443 0.4827264 0.5628191 0.5905592 0.6182777 0.6561848 0.7222301 0.8392743 0.8911315 0.8983901 0.9362621 0.9898882 1.0557776 1.0692935 1.1399953 1.1456136 1.1608372 1.1772850 1.1961467 1.2061537 1.2367229 1.2498552 1.2669918 1.2924676 1.3055957 1.3791439 1.4302742 1.4800613 1.4845712 1.5494435 1.6288328 1.6807602 1.7369260 1.8219711 1.8522396 1.8836433 1.8916923 1.9422193 1.9673458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.68000 0.76000 6132 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849364 -3.3825785 -3.3824522 -3.3801117 -3.3764346 -3.3759298 -2.0033399 -2.0032543 -2.0032045 -2.0031644 -2.0030962 -2.0030057 -2.0023206 -2.0022839 -2.0022070 -2.0020948 -1.4562282 -0.4125694 -0.3846444 -0.3683186 -0.2408927 -0.1968580 0.2402816 0.2513603 0.3099070 0.3180217 0.3332691 0.3514521 0.3868332 0.4282353 0.4470770 0.4643485 0.4727353 0.4849499 0.5610293 0.5819786 0.6111276 0.6547867 0.7293627 0.8304212 0.8994657 0.9059644 0.9552117 0.9959892 1.0549113 1.0661390 1.1354010 1.1397806 1.1544554 1.1741718 1.1930703 1.2065309 1.2313071 1.2541484 1.2684581 1.2877060 1.3007354 1.3631324 1.4392382 1.4922241 1.4972815 1.5603584 1.6454886 1.6815754 1.7329876 1.8163083 1.8313097 1.8525834 1.9083381 1.9451446 1.9609044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.76000 6133 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850856 -3.3825934 -3.3824380 -3.3799649 -3.3764496 -3.3759155 -2.0033446 -2.0032628 -2.0032091 -2.0031663 -2.0031105 -2.0030145 -2.0023075 -2.0023048 -2.0022063 -2.0021022 -1.4562560 -0.4079176 -0.3855798 -0.3724934 -0.2409768 -0.1968542 0.2405999 0.2590716 0.3041039 0.3179376 0.3314476 0.3532437 0.3846180 0.4291381 0.4455784 0.4663930 0.4739015 0.4869214 0.5615973 0.5747963 0.6025799 0.6539929 0.7379808 0.8183911 0.9062460 0.9191965 0.9766331 1.0013917 1.0428667 1.0662490 1.1282376 1.1345677 1.1484541 1.1725564 1.1908691 1.2046333 1.2278307 1.2563650 1.2712361 1.2857472 1.2988661 1.3480659 1.4372443 1.5058271 1.5168792 1.5752312 1.6535890 1.6907569 1.7279808 1.8085093 1.8106095 1.8229645 1.9146310 1.9543048 1.9550165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5546.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1137.821 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.72000 0.76000 6134 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826034 -3.3824277 -3.3798586 -3.3764608 -3.3759048 -2.0033413 -2.0032627 -2.0032023 -2.0031758 -2.0031176 -2.0030066 -2.0023110 -2.0023054 -2.0022080 -2.0020999 -1.4562766 -0.4033971 -0.3862512 -0.3766894 -0.2410328 -0.1968737 0.2407831 0.2671403 0.2976616 0.3183992 0.3295798 0.3545865 0.3830102 0.4304594 0.4436931 0.4679272 0.4743512 0.4884950 0.5643284 0.5695267 0.5936303 0.6535129 0.7477112 0.8053086 0.9114249 0.9363812 0.9942574 1.0099127 1.0251926 1.0680129 1.1096080 1.1292145 1.1541233 1.1700172 1.1913377 1.1985209 1.2280887 1.2563432 1.2742096 1.2869126 1.2989623 1.3348367 1.4330432 1.5109835 1.5426312 1.5930018 1.6509025 1.7057329 1.7234614 1.7934119 1.7983120 1.8003661 1.9148042 1.9489007 1.9568879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.74000 0.76000 6135 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852601 -3.3826099 -3.3824214 -3.3797940 -3.3764670 -3.3758988 -2.0033446 -2.0032629 -2.0032011 -2.0031815 -2.0031225 -2.0030109 -2.0023224 -2.0023057 -2.0022108 -2.0021022 -1.4562893 -0.3996117 -0.3865980 -0.3803447 -0.2410661 -0.1968936 0.2409109 0.2751420 0.2907321 0.3190690 0.3280243 0.3554160 0.3820377 0.4318840 0.4418410 0.4688705 0.4744685 0.4895150 0.5654917 0.5697610 0.5851206 0.6532366 0.7575471 0.7931735 0.9147085 0.9557538 0.9984423 1.0033473 1.0336525 1.0695573 1.0854892 1.1260653 1.1611865 1.1698591 1.1883498 1.1944912 1.2292865 1.2553216 1.2770367 1.2870334 1.3023152 1.3240921 1.4297990 1.5137397 1.5614404 1.6128690 1.6433177 1.7034289 1.7323159 1.7808605 1.7847332 1.7918859 1.9144249 1.9452294 1.9502400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 906.849 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.197 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.76000 6136 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852823 -3.3826123 -3.3824189 -3.3797736 -3.3764696 -3.3758964 -2.0033631 -2.0032726 -2.0031913 -2.0031858 -2.0031259 -2.0030215 -2.0023377 -2.0023164 -2.0022168 -2.0021146 -1.4562936 -0.3979521 -0.3866481 -0.3820282 -0.2410773 -0.1969017 0.2409588 0.2816281 0.2846196 0.3194162 0.3273740 0.3556951 0.3817082 0.4325942 0.4409669 0.4691844 0.4744693 0.4898678 0.5645265 0.5739996 0.5794427 0.6531444 0.7630971 0.7868120 0.9158363 0.9710191 0.9855378 1.0018164 1.0543879 1.0638073 1.0703755 1.1249687 1.1631032 1.1730767 1.1832303 1.1943397 1.2296606 1.2546938 1.2784786 1.2863955 1.3056668 1.3184179 1.4286111 1.5146179 1.5682713 1.6302239 1.6321691 1.6977473 1.7392140 1.7761354 1.7817469 1.7867030 1.9142393 1.9444703 1.9457906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.78000 6137 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825642 -3.3825637 -3.3824716 -3.3824689 -3.3761837 -3.3761817 -2.0033347 -2.0033100 -2.0032179 -2.0031664 -2.0030374 -2.0030323 -2.0022984 -2.0022894 -2.0021790 -2.0021068 -1.4558742 -0.4362621 -0.3745860 -0.3505569 -0.2334791 -0.2062008 0.2119005 0.2548875 0.3281501 0.3294375 0.3343275 0.3372603 0.4237457 0.4254653 0.4390297 0.4409455 0.4526089 0.4660470 0.5765523 0.6222418 0.6420844 0.6751892 0.7224518 0.8131026 0.8728992 0.9161315 0.9264078 0.9909201 1.0094695 1.0904209 1.0988869 1.1038550 1.1448249 1.1737144 1.1909234 1.2181944 1.2238572 1.2605773 1.2966419 1.3002330 1.3147555 1.3671763 1.4311264 1.5577407 1.5661388 1.5925368 1.6040850 1.6456132 1.6882762 1.7245755 1.8038490 1.9038399 1.9185882 1.9729288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.78000 6138 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828705 -3.3825560 -3.3824786 -3.3821633 -3.3762150 -3.3761496 -2.0033332 -2.0032986 -2.0032176 -2.0031527 -2.0030479 -2.0030419 -2.0022935 -2.0022877 -2.0021844 -2.0021094 -1.4558756 -0.4358081 -0.3750414 -0.3508347 -0.2352230 -0.2037979 0.2120058 0.2525674 0.3291800 0.3312473 0.3327200 0.3378871 0.4191164 0.4287464 0.4389856 0.4425626 0.4518284 0.4676037 0.5806313 0.6203700 0.6389086 0.6776886 0.7176263 0.8127563 0.8700562 0.9055928 0.9290063 0.9928900 1.0081609 1.0899593 1.1039213 1.1163873 1.1512963 1.1787817 1.1925767 1.2235148 1.2247717 1.2599912 1.2964249 1.3016475 1.3164582 1.3583370 1.4239014 1.5461701 1.5587254 1.5802388 1.6152341 1.6259518 1.6861213 1.7521205 1.7966977 1.9085511 1.9226412 1.9826124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.78000 6139 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832095 -3.3825870 -3.3824481 -3.3818251 -3.3762481 -3.3761155 -2.0033340 -2.0032921 -2.0032221 -2.0031537 -2.0030566 -2.0030493 -2.0022943 -2.0022878 -2.0021846 -2.0021010 -1.4558810 -0.4346911 -0.3757518 -0.3516678 -0.2366442 -0.2017236 0.2131786 0.2501375 0.3276669 0.3322039 0.3337653 0.3384861 0.4140865 0.4293762 0.4419829 0.4449333 0.4513262 0.4693676 0.5823655 0.6193200 0.6352555 0.6756003 0.7141418 0.8183199 0.8675008 0.8936011 0.9361981 0.9884014 1.0110432 1.0864735 1.1103558 1.1307221 1.1553162 1.1858670 1.1950662 1.2222623 1.2297436 1.2569859 1.2947000 1.3076629 1.3095964 1.3642540 1.4135942 1.5290049 1.5361488 1.5763254 1.6044657 1.6443381 1.6864244 1.7785580 1.7927580 1.9038976 1.9319937 1.9882231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.78000 6140 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835403 -3.3826182 -3.3824167 -3.3814960 -3.3762807 -3.3760835 -2.0033386 -2.0032913 -2.0032265 -2.0031637 -2.0030574 -2.0030362 -2.0022961 -2.0022858 -2.0021955 -2.0021025 -1.4558898 -0.4329292 -0.3766841 -0.3530515 -0.2377224 -0.2000427 0.2155162 0.2477845 0.3252729 0.3320152 0.3360501 0.3388979 0.4091873 0.4284722 0.4457865 0.4477118 0.4519509 0.4713003 0.5806459 0.6200382 0.6304012 0.6706452 0.7119303 0.8287765 0.8635495 0.8872310 0.9425421 0.9797755 1.0189599 1.0811171 1.1187724 1.1438974 1.1567416 1.1867173 1.2060994 1.2203718 1.2328453 1.2488148 1.2906647 1.3007981 1.3179090 1.3822642 1.4001083 1.4996553 1.5272233 1.5706849 1.5911010 1.6702673 1.6911173 1.7837517 1.8100778 1.9011466 1.9356982 1.9853152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 786.696 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.78000 6141 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838555 -3.3826482 -3.3823860 -3.3811822 -3.3763111 -3.3760528 -2.0033271 -2.0032842 -2.0032225 -2.0031557 -2.0030499 -2.0030264 -2.0022896 -2.0022732 -2.0021936 -2.0020992 -1.4559015 -0.4305512 -0.3777876 -0.3549785 -0.2384827 -0.1987638 0.2190411 0.2456733 0.3229641 0.3306074 0.3383387 0.3393551 0.4045639 0.4273128 0.4473746 0.4506148 0.4553933 0.4733893 0.5761111 0.6211032 0.6242571 0.6650087 0.7111430 0.8408512 0.8602598 0.8871694 0.9435092 0.9752562 1.0286909 1.0758606 1.1281160 1.1482911 1.1641993 1.1832203 1.2153276 1.2209631 1.2327226 1.2384711 1.2828712 1.2983020 1.3302821 1.3850564 1.4063320 1.4728737 1.5186248 1.5610736 1.5886869 1.6810266 1.7092604 1.7843156 1.8303314 1.9030913 1.9305140 1.9744546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 900.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.60000 0.78000 6142 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841500 -3.3826768 -3.3823577 -3.3808915 -3.3763400 -3.3760242 -2.0033346 -2.0032863 -2.0032204 -2.0031643 -2.0030568 -2.0030172 -2.0023106 -2.0022859 -2.0022007 -2.0021059 -1.4559154 -0.4275985 -0.3790002 -0.3574356 -0.2389768 -0.1978566 0.2236941 0.2439363 0.3208951 0.3280993 0.3387113 0.3414837 0.4002711 0.4262880 0.4474051 0.4535994 0.4602251 0.4755992 0.5703449 0.6139252 0.6235974 0.6600102 0.7120656 0.8460389 0.8671837 0.8907510 0.9371420 0.9786969 1.0386480 1.0717653 1.1372790 1.1466600 1.1718526 1.1806206 1.2072025 1.2213186 1.2308863 1.2396569 1.2757990 1.2975097 1.3362160 1.3784500 1.4303632 1.4510109 1.5091757 1.5524286 1.5940066 1.6831439 1.7280207 1.7922730 1.8419837 1.9096193 1.9178071 1.9564067 1.9943667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.78000 6143 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844200 -3.3827031 -3.3823318 -3.3806248 -3.3763659 -3.3759980 -2.0033440 -2.0032821 -2.0032168 -2.0031679 -2.0030618 -2.0030175 -2.0023222 -2.0022807 -2.0022000 -2.0021023 -1.4559306 -0.4241238 -0.3802527 -0.3603989 -0.2392663 -0.1972638 0.2292999 0.2427176 0.3190445 0.3247596 0.3381860 0.3440658 0.3963685 0.4255374 0.4470255 0.4565680 0.4648492 0.4778955 0.5647255 0.6037538 0.6224621 0.6560467 0.7149689 0.8454587 0.8819157 0.8959440 0.9306724 0.9855730 1.0474116 1.0696781 1.1418899 1.1477557 1.1658601 1.1879514 1.1932174 1.2134578 1.2367675 1.2439550 1.2705175 1.2969028 1.3259064 1.3884714 1.4283327 1.4606362 1.4996628 1.5484006 1.6042717 1.6833240 1.7367898 1.8081574 1.8471694 1.8956350 1.9250802 1.9302747 1.9781652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.78000 6144 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846594 -3.3827261 -3.3823086 -3.3803881 -3.3763890 -3.3759749 -2.0033492 -2.0032832 -2.0032113 -2.0031656 -2.0030684 -2.0030176 -2.0023153 -2.0022895 -2.0022034 -2.0021108 -1.4559461 -0.4201966 -0.3814759 -0.3638293 -0.2394137 -0.1969162 0.2352755 0.2424646 0.3169732 0.3212349 0.3371879 0.3465578 0.3929024 0.4251462 0.4463761 0.4593889 0.4686898 0.4802240 0.5602443 0.5933322 0.6184464 0.6531987 0.7199393 0.8435081 0.8952165 0.9011506 0.9326899 0.9925040 1.0533731 1.0692875 1.1401677 1.1491730 1.1600006 1.1792996 1.1946240 1.2077961 1.2367842 1.2494249 1.2677987 1.2956073 1.3116913 1.3893495 1.4302152 1.4812479 1.4936776 1.5496358 1.6187490 1.6823550 1.7387371 1.8184901 1.8536260 1.8800326 1.8989518 1.9350228 1.9647511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.78000 6145 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848661 -3.3827463 -3.3822890 -3.3801853 -3.3764093 -3.3759553 -2.0033552 -2.0032878 -2.0032120 -2.0031715 -2.0030900 -2.0030117 -2.0023155 -2.0023031 -2.0022168 -2.0021100 -1.4559608 -0.4159062 -0.3826038 -0.3676658 -0.2394727 -0.1967415 0.2388176 0.2457483 0.3132561 0.3191007 0.3357786 0.3488374 0.3899126 0.4251665 0.4453903 0.4619489 0.4714777 0.4825077 0.5576102 0.5835816 0.6117756 0.6512889 0.7268232 0.8383140 0.9039015 0.9079255 0.9463526 0.9983182 1.0562807 1.0673606 1.1384104 1.1423406 1.1583099 1.1700711 1.1938525 1.2061563 1.2325242 1.2546801 1.2686216 1.2917079 1.3028534 1.3747960 1.4438913 1.4905258 1.5035139 1.5566021 1.6356009 1.6809481 1.7376592 1.8161072 1.8436845 1.8673193 1.8892341 1.9391695 1.9557873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 897.794 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.68000 0.78000 6146 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850349 -3.3827625 -3.3822728 -3.3800186 -3.3764252 -3.3759386 -2.0033437 -2.0032800 -2.0032073 -2.0031662 -2.0030944 -2.0030028 -2.0023114 -2.0023033 -2.0022041 -2.0020981 -1.4559740 -0.4113740 -0.3835772 -0.3718103 -0.2394846 -0.1966760 0.2393382 0.2528557 0.3078793 0.3184897 0.3340586 0.3508101 0.3874575 0.4256409 0.4440072 0.4641476 0.4731896 0.4846463 0.5572536 0.5751221 0.6034116 0.6499927 0.7353140 0.8290805 0.9112823 0.9180203 0.9661140 1.0029857 1.0524284 1.0645081 1.1375476 1.1384074 1.1478291 1.1665679 1.1908350 1.2057035 1.2288752 1.2587936 1.2722845 1.2872806 1.3000635 1.3584349 1.4466782 1.5083393 1.5150355 1.5695438 1.6497938 1.6833823 1.7350682 1.8089347 1.8232539 1.8374990 1.9041274 1.9437206 1.9502643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.78000 6147 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851640 -3.3827749 -3.3822606 -3.3798916 -3.3764382 -3.3759262 -2.0033469 -2.0032801 -2.0032073 -2.0031722 -2.0031056 -2.0029964 -2.0023116 -2.0023080 -2.0022056 -2.0021015 -1.4559846 -0.4067921 -0.3843454 -0.3760921 -0.2394769 -0.1966684 0.2394272 0.2608200 0.3016828 0.3186136 0.3322073 0.3523829 0.3855755 0.4265274 0.4422580 0.4658919 0.4740214 0.4864826 0.5592392 0.5683929 0.5943315 0.6490771 0.7449623 0.8174007 0.9174855 0.9323208 0.9863127 1.0083544 1.0374656 1.0662676 1.1233597 1.1363292 1.1480843 1.1617002 1.1910549 1.2009745 1.2291506 1.2602566 1.2763657 1.2866573 1.2992588 1.3430765 1.4428894 1.5195648 1.5354528 1.5867447 1.6529177 1.6959212 1.7306785 1.7994186 1.8050055 1.8106360 1.9089974 1.9436038 1.9520042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.78000 6148 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852514 -3.3827834 -3.3822518 -3.3798063 -3.3764467 -3.3759174 -2.0033455 -2.0032665 -2.0032010 -2.0031814 -2.0031093 -2.0029967 -2.0023255 -2.0023031 -2.0022074 -2.0020997 -1.4559921 -0.4025394 -0.3848605 -0.3801558 -0.2394657 -0.1966820 0.2394894 0.2687464 0.2950888 0.3191032 0.3305134 0.3534780 0.3843062 0.4276559 0.4404252 0.4671002 0.4743290 0.4878487 0.5630114 0.5640741 0.5853028 0.6484634 0.7549713 0.8054285 0.9217235 0.9499816 0.9977167 1.0145609 1.0264572 1.0686074 1.1001863 1.1356551 1.1518279 1.1607688 1.1902502 1.1962843 1.2310755 1.2595492 1.2799173 1.2882892 1.3013278 1.3294550 1.4388262 1.5232225 1.5572648 1.6065374 1.6483141 1.7077740 1.7282062 1.7878947 1.7905465 1.7931450 1.9092714 1.9403823 1.9499703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1198.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.74000 0.78000 6149 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852956 -3.3827877 -3.3822478 -3.3797635 -3.3764509 -3.3759132 -2.0033565 -2.0032618 -2.0031974 -2.0031794 -2.0031145 -2.0030070 -2.0023393 -2.0023110 -2.0022095 -2.0021017 -1.4559960 -0.3995581 -0.3850593 -0.3831060 -0.2394586 -0.1966943 0.2395330 0.2754367 0.2891093 0.3195594 0.3294319 0.3540378 0.3836658 0.4285538 0.4391158 0.4677171 0.4744009 0.4885832 0.5612099 0.5693706 0.5769188 0.6481510 0.7630006 0.7962607 0.9238958 0.9683599 0.9941942 1.0034277 1.0473090 1.0688705 1.0764638 1.1355224 1.1504264 1.1665931 1.1848637 1.1960152 1.2322507 1.2583482 1.2832748 1.2875528 1.3077906 1.3178546 1.4364395 1.5248358 1.5697248 1.6261988 1.6403436 1.7032373 1.7364534 1.7799858 1.7814735 1.7847577 1.9090103 1.9398660 1.9435973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 0.80000 6150 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827205 -3.3826261 -3.3824069 -3.3823145 -3.3762167 -3.3761480 -2.0033216 -2.0033123 -2.0032107 -2.0031659 -2.0030425 -2.0030380 -2.0022983 -2.0022866 -2.0021830 -2.0021040 -1.4558944 -0.4361514 -0.3744313 -0.3505863 -0.2314756 -0.2089801 0.2125615 0.2576213 0.3263262 0.3266336 0.3364018 0.3369669 0.4206226 0.4286300 0.4401066 0.4405547 0.4533857 0.4650913 0.5707903 0.6242643 0.6471765 0.6697475 0.7272516 0.8163718 0.8784567 0.9178600 0.9302887 0.9897981 1.0105486 1.0867635 1.0909816 1.0965267 1.1399563 1.1665593 1.1894411 1.2099881 1.2236623 1.2632003 1.2957898 1.3011080 1.3109198 1.3829177 1.4374881 1.5451693 1.5726071 1.5946887 1.6306451 1.6602717 1.6897012 1.7067537 1.8090609 1.8859935 1.9203645 1.9639742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1122.854 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.50000 0.80000 6151 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827142 -3.3827131 -3.3823216 -3.3823199 -3.3761834 -3.3761816 -2.0033346 -2.0033089 -2.0032176 -2.0031566 -2.0030370 -2.0030311 -2.0022968 -2.0022894 -2.0021788 -2.0021061 -1.4558565 -0.4361597 -0.3745484 -0.3508062 -0.2333092 -0.2062456 0.2118078 0.2548911 0.3280902 0.3294183 0.3334498 0.3383434 0.4233397 0.4247747 0.4396118 0.4414649 0.4522486 0.4662971 0.5746671 0.6221918 0.6442959 0.6728586 0.7215787 0.8151075 0.8745525 0.9086689 0.9322584 0.9931460 1.0111190 1.0879785 1.0993058 1.1040191 1.1438879 1.1724145 1.1916513 1.2173309 1.2237775 1.2612868 1.2959711 1.3016639 1.3136764 1.3719231 1.4300785 1.5584114 1.5687964 1.5916485 1.6039832 1.6447876 1.6881244 1.7252204 1.8010460 1.8973364 1.9199174 1.9749691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.80000 6152 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830573 -3.3827449 -3.3822911 -3.3819784 -3.3762150 -3.3761497 -2.0033354 -2.0033005 -2.0032188 -2.0031701 -2.0030528 -2.0030505 -2.0022954 -2.0022883 -2.0021926 -2.0021123 -1.4558229 -0.4355009 -0.3749279 -0.3515778 -0.2348827 -0.2037531 0.2120464 0.2520136 0.3290058 0.3313846 0.3317678 0.3394323 0.4182553 0.4264242 0.4411033 0.4435562 0.4512254 0.4677396 0.5769937 0.6205552 0.6407829 0.6714898 0.7172802 0.8192358 0.8710917 0.8965046 0.9400236 0.9931995 1.0117577 1.0867147 1.1022940 1.1182010 1.1474003 1.1812153 1.1936858 1.2230334 1.2249322 1.2584694 1.2953191 1.3055812 1.3118035 1.3695317 1.4196808 1.5482588 1.5594793 1.5826430 1.6143682 1.6242799 1.6885401 1.7514571 1.7942538 1.8983090 1.9257672 1.9847994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.80000 6153 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833933 -3.3827769 -3.3822586 -3.3816432 -3.3762476 -3.3761158 -2.0033205 -2.0032942 -2.0032133 -2.0031634 -2.0030462 -2.0030342 -2.0022915 -2.0022851 -2.0021924 -2.0021018 -1.4557938 -0.4341864 -0.3755523 -0.3528923 -0.2361166 -0.2016328 0.2134239 0.2491833 0.3270178 0.3320944 0.3336379 0.3401550 0.4131589 0.4262641 0.4443472 0.4460879 0.4508765 0.4693987 0.5765684 0.6203198 0.6359193 0.6670073 0.7142785 0.8284930 0.8659517 0.8895222 0.9482088 0.9868446 1.0178000 1.0817607 1.1087953 1.1321728 1.1490109 1.1885590 1.1998981 1.2219617 1.2302192 1.2532207 1.2938458 1.3033755 1.3143998 1.3805441 1.4064033 1.5301734 1.5396384 1.5803398 1.6034923 1.6430367 1.6904427 1.7757529 1.7913972 1.8964248 1.9321492 1.9879661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.80000 6154 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837179 -3.3828082 -3.3822280 -3.3813208 -3.3762788 -3.3760846 -2.0033380 -2.0032904 -2.0032235 -2.0031588 -2.0030497 -2.0030308 -2.0022928 -2.0022777 -2.0021916 -2.0021002 -1.4557695 -0.4322384 -0.3763850 -0.3547409 -0.2370059 -0.1999347 0.2160143 0.2465673 0.3246188 0.3318039 0.3360266 0.3405792 0.4083513 0.4252985 0.4463478 0.4487820 0.4530209 0.4712450 0.5732754 0.6212493 0.6289292 0.6616538 0.7126353 0.8409089 0.8600077 0.8889657 0.9533639 0.9803173 1.0266173 1.0757700 1.1176510 1.1388376 1.1553765 1.1869880 1.2127673 1.2197470 1.2314445 1.2456428 1.2872550 1.2986413 1.3261054 1.3909739 1.4007443 1.5018219 1.5310446 1.5773015 1.5895419 1.6692481 1.6952449 1.7830715 1.8048511 1.8965964 1.9332108 1.9806243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.58000 0.80000 6155 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840234 -3.3828384 -3.3821987 -3.3810179 -3.3763085 -3.3760547 -2.0033300 -2.0032868 -2.0032228 -2.0031609 -2.0030388 -2.0030230 -2.0023049 -2.0022757 -2.0021931 -2.0021009 -1.4557496 -0.4296906 -0.3773733 -0.3571088 -0.2375858 -0.1986554 0.2198173 0.2442996 0.3224296 0.3301986 0.3385393 0.3407430 0.4038948 0.4242198 0.4462908 0.4515528 0.4575623 0.4732631 0.5682040 0.6183166 0.6233205 0.6569010 0.7126477 0.8481801 0.8632956 0.8921081 0.9500779 0.9813492 1.0360548 1.0709872 1.1274880 1.1379851 1.1670021 1.1829457 1.2125645 1.2243572 1.2262315 1.2430739 1.2790628 1.2978172 1.3369183 1.3786034 1.4249405 1.4763394 1.5227158 1.5668579 1.5903037 1.6825239 1.7097033 1.7862080 1.8208348 1.9014320 1.9257030 1.9643303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 815.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.80000 6156 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843068 -3.3828659 -3.3821716 -3.3807392 -3.3763361 -3.3760270 -2.0033442 -2.0032896 -2.0032126 -2.0031673 -2.0030466 -2.0030110 -2.0023168 -2.0022834 -2.0021947 -2.0021020 -1.4557341 -0.4265889 -0.3784545 -0.3599744 -0.2379143 -0.1977551 0.2247490 0.2424835 0.3205051 0.3274804 0.3400295 0.3415556 0.3998338 0.4232938 0.4456782 0.4543699 0.4623638 0.4754177 0.5626858 0.6076538 0.6222525 0.6530257 0.7147089 0.8470624 0.8791243 0.8969182 0.9420503 0.9877951 1.0445320 1.0687550 1.1350232 1.1378150 1.1716486 1.1825201 1.2008100 1.2167756 1.2333796 1.2453695 1.2727053 1.2976408 1.3332934 1.3826708 1.4435619 1.4618519 1.5138204 1.5579462 1.5981593 1.6850402 1.7264498 1.7964233 1.8296215 1.9098037 1.9114190 1.9422013 1.9812945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.80000 6157 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845619 -3.3828910 -3.3821474 -3.3804873 -3.3763608 -3.3760022 -2.0033588 -2.0032923 -2.0032174 -2.0031637 -2.0030610 -2.0030146 -2.0023249 -2.0022806 -2.0021996 -2.0021112 -1.4557223 -0.4229919 -0.3795614 -0.3633046 -0.2380568 -0.1971710 0.2305818 0.2412592 0.3187143 0.3240200 0.3394194 0.3439407 0.3962040 0.4226437 0.4448650 0.4571142 0.4666280 0.4776616 0.5578189 0.5962929 0.6188336 0.6499689 0.7190391 0.8460410 0.8964915 0.9020855 0.9370240 0.9946078 1.0506291 1.0694824 1.1334658 1.1447513 1.1640443 1.1858615 1.1916371 1.2107670 1.2353616 1.2498250 1.2690969 1.2972054 1.3190209 1.3934021 1.4379390 1.4797213 1.5063697 1.5542064 1.6101297 1.6843054 1.7357092 1.8106235 1.8359231 1.8904192 1.9138963 1.9230184 1.9643185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.80000 6158 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847859 -3.3829126 -3.3821265 -3.3802670 -3.3763823 -3.3759809 -2.0033464 -2.0032984 -2.0032139 -2.0031670 -2.0030648 -2.0030127 -2.0023156 -2.0022902 -2.0022041 -2.0021103 -1.4557137 -0.4189755 -0.3806276 -0.3670488 -0.2380773 -0.1968297 0.2362932 0.2414586 0.3162390 0.3208295 0.3382307 0.3463025 0.3930350 0.4223424 0.4438201 0.4596809 0.4699863 0.4799332 0.5544332 0.5854646 0.6127205 0.6476528 0.7255311 0.8438760 0.9070134 0.9111050 0.9414820 1.0000421 1.0545929 1.0704705 1.1324939 1.1436317 1.1597366 1.1748373 1.1946212 1.2066181 1.2324372 1.2552521 1.2691409 1.2954115 1.3064876 1.3874545 1.4461607 1.4931509 1.5097566 1.5561564 1.6252644 1.6822270 1.7391560 1.8136066 1.8469953 1.8752651 1.8836937 1.9316101 1.9522717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.80000 6159 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849742 -3.3829309 -3.3821084 -3.3800822 -3.3764004 -3.3759630 -2.0033440 -2.0032908 -2.0032089 -2.0031730 -2.0030693 -2.0030011 -2.0023144 -2.0023059 -2.0022059 -2.0021045 -1.4557078 -0.4146397 -0.3815922 -0.3711295 -0.2380309 -0.1966575 0.2380885 0.2465912 0.3118033 0.3193527 0.3366652 0.3484263 0.3903698 0.4224358 0.4424705 0.4619632 0.4722789 0.4821472 0.5530845 0.5758352 0.6046733 0.6458921 0.7338171 0.8381751 0.9135542 0.9212817 0.9566413 1.0039580 1.0566002 1.0675662 1.1317243 1.1397227 1.1538204 1.1680639 1.1916692 1.2059810 1.2287680 1.2604943 1.2721722 1.2906027 1.3013222 1.3719124 1.4547989 1.5039380 1.5224857 1.5653842 1.6413642 1.6808343 1.7396569 1.8080546 1.8364368 1.8524833 1.8869102 1.9359564 1.9449178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.68000 0.80000 6160 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829450 -3.3820942 -3.3799349 -3.3764143 -3.3759481 -2.0033450 -2.0032842 -2.0032029 -2.0031661 -2.0030891 -2.0029840 -2.0023144 -2.0023048 -2.0022028 -2.0020953 -1.4557039 -0.4101291 -0.3824038 -0.3754194 -0.2379590 -0.1965901 0.2380923 0.2541538 0.3060842 0.3190388 0.3348944 0.3502076 0.3882521 0.4229254 0.4408176 0.4638647 0.4735904 0.4841712 0.5539899 0.5678863 0.5956581 0.6445383 0.7433935 0.8288650 0.9217074 0.9314229 0.9761259 1.0076369 1.0487012 1.0668677 1.1293597 1.1384369 1.1433440 1.1627927 1.1906958 1.2030586 1.2288051 1.2636799 1.2772793 1.2870756 1.3001482 1.3554261 1.4532499 1.5238131 1.5325528 1.5813526 1.6515450 1.6862068 1.7378578 1.7998583 1.8167725 1.8247989 1.8997498 1.9366101 1.9448079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 897.794 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.70000 0.80000 6161 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852318 -3.3829558 -3.3820838 -3.3798286 -3.3764253 -3.3759373 -2.0033412 -2.0032832 -2.0032025 -2.0031715 -2.0030956 -2.0029834 -2.0023141 -2.0023042 -2.0022025 -2.0020942 -1.4557015 -0.4056943 -0.3830300 -0.3796714 -0.2378912 -0.1965772 0.2380215 0.2618994 0.2998760 0.3192584 0.3331593 0.3515529 0.3867124 0.4237130 0.4390217 0.4652927 0.4741809 0.4858352 0.5567857 0.5622284 0.5864865 0.6435416 0.7535536 0.8178346 0.9277553 0.9457973 0.9921424 1.0149994 1.0328117 1.0697234 1.1136636 1.1328069 1.1493433 1.1570317 1.1911093 1.1982375 1.2312094 1.2638263 1.2817311 1.2887860 1.3003020 1.3400715 1.4487926 1.5321726 1.5516194 1.6008358 1.6511834 1.7001994 1.7336709 1.7906319 1.7992695 1.8017158 1.9036878 1.9344165 1.9473691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.72000 0.80000 6162 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852980 -3.3829623 -3.3820780 -3.3797645 -3.3764314 -3.3759314 -2.0033485 -2.0032877 -2.0032002 -2.0031779 -2.0031035 -2.0029941 -2.0023312 -2.0023049 -2.0022033 -2.0020943 -1.4557003 -0.4019114 -0.3837340 -0.3830254 -0.2378448 -0.1965831 0.2379922 0.2687272 0.2940477 0.3196485 0.3318185 0.3523915 0.3857803 0.4245327 0.4374983 0.4661758 0.4743909 0.4869445 0.5572286 0.5630379 0.5778102 0.6429216 0.7628254 0.8076558 0.9311244 0.9630963 0.9975660 1.0103368 1.0378710 1.0714084 1.0902785 1.1340845 1.1479949 1.1601687 1.1871161 1.1971797 1.2335163 1.2623623 1.2853017 1.2907014 1.3043592 1.3265805 1.4452384 1.5345913 1.5680902 1.6209381 1.6463610 1.7073951 1.7333073 1.7830449 1.7862134 1.7866760 1.9039599 1.9340498 1.9433322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.74000 0.80000 6163 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853200 -3.3829643 -3.3820764 -3.3797426 -3.3764334 -3.3759293 -2.0033486 -2.0032849 -2.0032002 -2.0031759 -2.0031064 -2.0029934 -2.0023446 -2.0023052 -2.0022050 -2.0020912 -1.4556999 -0.4002111 -0.3851341 -0.3834187 -0.2378283 -0.1965872 0.2379876 0.2719911 0.2911312 0.3198431 0.3313004 0.3526749 0.3854703 0.4249052 0.4368678 0.4664773 0.4744405 0.4873375 0.5562040 0.5678309 0.5715376 0.6427125 0.7672474 0.8028763 0.9322235 0.9755876 0.9938034 1.0026450 1.0579293 1.0631424 1.0777517 1.1352829 1.1455418 1.1639798 1.1837564 1.1976649 1.2343313 1.2615218 1.2878741 1.2897587 1.3104613 1.3179084 1.4439263 1.5352926 1.5741005 1.6334821 1.6412524 1.7044680 1.7380197 1.7792556 1.7810152 1.7816218 1.9038618 1.9363263 1.9383251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.82000 6164 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828762 -3.3827828 -3.3822500 -3.3821583 -3.3762507 -3.3761145 -2.0033235 -2.0033138 -2.0032109 -2.0031658 -2.0030550 -2.0030391 -2.0022977 -2.0022854 -2.0021813 -2.0021097 -1.4559537 -0.4355846 -0.3745928 -0.3506731 -0.2294059 -0.2120715 0.2140177 0.2608576 0.3229392 0.3244294 0.3362438 0.3387436 0.4161675 0.4331760 0.4398286 0.4424310 0.4544308 0.4644536 0.5656791 0.6265014 0.6516011 0.6637847 0.7331200 0.8202326 0.8851977 0.9184037 0.9344797 0.9882541 1.0091135 1.0784687 1.0819247 1.0948316 1.1358648 1.1583847 1.1881712 1.2030205 1.2230505 1.2665718 1.2951198 1.3016278 1.3076916 1.3968643 1.4443902 1.5222348 1.5886291 1.5948355 1.6468093 1.6709632 1.6907179 1.7123279 1.8148268 1.8672346 1.9216428 1.9555173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.82000 6165 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828699 -3.3825568 -3.3824770 -3.3821652 -3.3762164 -3.3761480 -2.0033219 -2.0033118 -2.0032138 -2.0031561 -2.0030453 -2.0030389 -2.0022969 -2.0022882 -2.0021826 -2.0021041 -1.4558768 -0.4360543 -0.3743795 -0.3508366 -0.2311951 -0.2091586 0.2124553 0.2577175 0.3257936 0.3269825 0.3347615 0.3388502 0.4202295 0.4279020 0.4408371 0.4409688 0.4530255 0.4652822 0.5692017 0.6242683 0.6489937 0.6673826 0.7267813 0.8181310 0.8803892 0.9114113 0.9352718 0.9920071 1.0120801 1.0832180 1.0897289 1.0994861 1.1372105 1.1661179 1.1901537 1.2090699 1.2235131 1.2645018 1.2952916 1.3021010 1.3104183 1.3864728 1.4366948 1.5452307 1.5769504 1.5919448 1.6315629 1.6602404 1.6903220 1.7063976 1.8060386 1.8807565 1.9208190 1.9659419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 786.696 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.82000 6166 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829021 -3.3829013 -3.3821345 -3.3821327 -3.3761827 -3.3761815 -2.0033272 -2.0033065 -2.0032124 -2.0031590 -2.0030402 -2.0030285 -2.0022937 -2.0022857 -2.0021855 -2.0021055 -1.4558038 -0.4358571 -0.3744236 -0.3515487 -0.2328877 -0.2062973 0.2117760 0.2543811 0.3278423 0.3299176 0.3319146 0.3402341 0.4222177 0.4230313 0.4411531 0.4427994 0.4515795 0.4663747 0.5717843 0.6221718 0.6457345 0.6667538 0.7217430 0.8206828 0.8761933 0.8996251 0.9431555 0.9942619 1.0132492 1.0851405 1.0972833 1.1057487 1.1390530 1.1756867 1.1929050 1.2175471 1.2235309 1.2617713 1.2953529 1.3045876 1.3117963 1.3792501 1.4262705 1.5579871 1.5747859 1.5894575 1.6047368 1.6436437 1.6913398 1.7247942 1.7983666 1.8871846 1.9234360 1.9782364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1195.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.52000 0.82000 6167 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832436 -3.3829348 -3.3821021 -3.3817938 -3.3762147 -3.3761497 -2.0033478 -2.0033050 -2.0032148 -2.0031669 -2.0030466 -2.0030370 -2.0022941 -2.0022864 -2.0021904 -2.0021111 -1.4557359 -0.4349986 -0.3747239 -0.3527972 -0.2342877 -0.2037398 0.2121726 0.2510525 0.3285480 0.3305521 0.3321191 0.3412938 0.4170108 0.4236762 0.4433975 0.4450290 0.4504856 0.4677087 0.5722800 0.6211250 0.6410854 0.6627998 0.7180249 0.8281638 0.8700628 0.8924695 0.9524589 0.9910015 1.0177265 1.0836958 1.0992854 1.1193794 1.1401771 1.1871920 1.1956488 1.2228172 1.2249515 1.2577204 1.2950592 1.3054795 1.3129896 1.3822737 1.4128527 1.5504997 1.5616258 1.5863437 1.6137784 1.6229566 1.6929759 1.7492833 1.7924811 1.8886425 1.9285116 1.9863697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.82000 6168 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835749 -3.3829672 -3.3820710 -3.3814640 -3.3762462 -3.3761169 -2.0033344 -2.0032942 -2.0032140 -2.0031595 -2.0030450 -2.0030366 -2.0022899 -2.0022796 -2.0021894 -2.0021087 -1.4556737 -0.4334940 -0.3752581 -0.3545697 -0.2353373 -0.2015951 0.2137685 0.2479114 0.3262540 0.3318011 0.3338750 0.3419898 0.4120276 0.4231501 0.4455981 0.4474852 0.4511834 0.4692756 0.5701413 0.6213385 0.6339875 0.6577843 0.7156354 0.8395576 0.8620775 0.8919642 0.9606964 0.9845303 1.0255421 1.0776630 1.1068411 1.1280183 1.1449092 1.1900815 1.2066832 1.2212276 1.2287742 1.2526260 1.2917600 1.2995122 1.3227500 1.3950755 1.3990473 1.5316331 1.5445438 1.5849411 1.6028952 1.6422840 1.6951073 1.7716300 1.7900578 1.8895302 1.9320887 1.9862308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1208.436 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.56000 0.82000 6169 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838909 -3.3829982 -3.3820405 -3.3811512 -3.3762767 -3.3760854 -2.0033288 -2.0032923 -2.0032052 -2.0031642 -2.0030435 -2.0030191 -2.0022909 -2.0022771 -2.0021891 -2.0020930 -1.4556179 -0.4313707 -0.3759868 -0.3568499 -0.2360462 -0.1998976 0.2166136 0.2450968 0.3239871 0.3315427 0.3361088 0.3423466 0.4074241 0.4221607 0.4455451 0.4499687 0.4550515 0.4710547 0.5659019 0.6210103 0.6250180 0.6533577 0.7148104 0.8499875 0.8594155 0.8952858 0.9617117 0.9832322 1.0343574 1.0719366 1.1166891 1.1280139 1.1569067 1.1873483 1.2156947 1.2208547 1.2268202 1.2486384 1.2832573 1.2981900 1.3351860 1.3818714 1.4189346 1.5049097 1.5362194 1.5840373 1.5890127 1.6690323 1.6987447 1.7832470 1.7978211 1.8926941 1.9306205 1.9738403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.82000 6170 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841865 -3.3830274 -3.3820128 -3.3808600 -3.3763055 -3.3760567 -2.0033328 -2.0032967 -2.0032160 -2.0031651 -2.0030376 -2.0030126 -2.0023141 -2.0022869 -2.0021925 -2.0021015 -1.4555688 -0.4286667 -0.3768560 -0.3596175 -0.2364594 -0.1986323 0.2206831 0.2427088 0.3219795 0.3297607 0.3385790 0.3423541 0.4032213 0.4211446 0.4446546 0.4525569 0.4598389 0.4730120 0.5606937 0.6114965 0.6223268 0.6496808 0.7159830 0.8487680 0.8733936 0.9004829 0.9542212 0.9895237 1.0424056 1.0688820 1.1256115 1.1271606 1.1688470 1.1827051 1.2079216 1.2194526 1.2296563 1.2487535 1.2757263 1.2980305 1.3388290 1.3778233 1.4427957 1.4818690 1.5282407 1.5712552 1.5942618 1.6840038 1.7097186 1.7895923 1.8096773 1.8993752 1.9217287 1.9534838 1.9863865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.82000 6171 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844562 -3.3830539 -3.3819875 -3.3805943 -3.3763318 -3.3760303 -2.0033594 -2.0032994 -2.0032183 -2.0031650 -2.0030445 -2.0030086 -2.0023223 -2.0022832 -2.0021952 -2.0021014 -1.4555265 -0.4254328 -0.3778035 -0.3628428 -0.2366399 -0.1977499 0.2258640 0.2408263 0.3202182 0.3268636 0.3406657 0.3423152 0.3994544 0.4203064 0.4435985 0.4551388 0.4643905 0.4751140 0.5556284 0.5993647 0.6194088 0.6465513 0.7195298 0.8477125 0.8907399 0.9066051 0.9464183 0.9964633 1.0484427 1.0697265 1.1234394 1.1366454 1.1697217 1.1842179 1.1959653 1.2140364 1.2328614 1.2516727 1.2711505 1.2981606 1.3266021 1.3900453 1.4531335 1.4783526 1.5205539 1.5628246 1.6036498 1.6860951 1.7254693 1.8010655 1.8170364 1.9018367 1.9127225 1.9286181 1.9653042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.62000 0.82000 6172 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846969 -3.3830773 -3.3819650 -3.3803573 -3.3763545 -3.3760073 -2.0033582 -2.0032960 -2.0032156 -2.0031654 -2.0030582 -2.0030113 -2.0023174 -2.0022809 -2.0021988 -2.0021088 -1.4554909 -0.4217334 -0.3787642 -0.3664837 -0.2366564 -0.1971820 0.2318525 0.2396072 0.3184196 0.3233855 0.3404658 0.3440028 0.3961421 0.4197446 0.4424149 0.4576215 0.4682396 0.4773047 0.5516219 0.5875779 0.6138960 0.6439312 0.7254649 0.8473287 0.9058995 0.9145413 0.9435278 1.0015594 1.0530085 1.0725570 1.1220072 1.1416114 1.1623928 1.1828328 1.1930681 1.2087015 1.2311176 1.2563769 1.2701965 1.2977260 1.3120580 1.3963042 1.4515492 1.4953099 1.5181655 1.5599547 1.6162763 1.6841492 1.7357147 1.8084601 1.8295064 1.8837250 1.8993148 1.9212833 1.9506639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.82000 6173 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830975 -3.3819456 -3.3801553 -3.3763744 -3.3759872 -2.0033509 -2.0032951 -2.0032113 -2.0031701 -2.0030611 -2.0030057 -2.0023307 -2.0022961 -2.0022058 -2.0021051 -1.4554618 -0.4176527 -0.3796761 -0.3704774 -0.2365741 -0.1968516 0.2365362 0.2409138 0.3154067 0.3207191 0.3391853 0.3461743 0.3933068 0.4195170 0.4410288 0.4599059 0.4711153 0.4795099 0.5493380 0.5768620 0.6062728 0.6417667 0.7334317 0.8449924 0.9143423 0.9259459 0.9502554 1.0046797 1.0570919 1.0728416 1.1209297 1.1391186 1.1586066 1.1744823 1.1932127 1.2059409 1.2273979 1.2619386 1.2723986 1.2947215 1.3029327 1.3862458 1.4607562 1.5037358 1.5292778 1.5638936 1.6311865 1.6812653 1.7407854 1.8052464 1.8435024 1.8656557 1.8745500 1.9274017 1.9417073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 901.698 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.66000 0.82000 6174 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850727 -3.3831138 -3.3819298 -3.3799887 -3.3763905 -3.3759716 -2.0033466 -2.0033055 -2.0032045 -2.0031770 -2.0030666 -2.0029828 -2.0023184 -2.0023073 -2.0022045 -2.0021019 -1.4554390 -0.4133045 -0.3804864 -0.3747249 -0.2364485 -0.1966842 0.2368044 0.2474970 0.3104995 0.3197260 0.3375726 0.3481183 0.3909911 0.4196484 0.4394086 0.4618939 0.4729657 0.4816278 0.5491395 0.5677123 0.5974580 0.6399917 0.7428812 0.8389093 0.9225524 0.9350310 0.9661298 1.0070890 1.0566427 1.0704732 1.1192049 1.1390429 1.1479202 1.1695643 1.1908824 1.2040907 1.2270757 1.2665391 1.2769912 1.2889854 1.3011287 1.3702089 1.4634245 1.5193559 1.5394358 1.5770536 1.6452683 1.6809436 1.7423310 1.7985730 1.8303702 1.8394713 1.8847222 1.9285107 1.9392401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.82000 6175 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852019 -3.3831263 -3.3819177 -3.3798619 -3.3764026 -3.3759592 -2.0033510 -2.0032969 -2.0032007 -2.0031705 -2.0030844 -2.0029819 -2.0023189 -2.0023065 -2.0022095 -2.0020968 -1.4554222 -0.4088671 -0.3811811 -0.3790302 -0.2363215 -0.1966158 0.2365387 0.2549674 0.3047451 0.3195828 0.3358884 0.3496882 0.3892213 0.4201002 0.4376406 0.4634858 0.4739526 0.4835096 0.5508967 0.5606584 0.5883247 0.6385999 0.7531366 0.8297619 0.9312640 0.9448317 0.9833688 1.0115936 1.0445916 1.0725917 1.1175235 1.1284493 1.1455072 1.1642614 1.1913217 1.1997538 1.2297685 1.2679094 1.2827221 1.2881180 1.3008048 1.3539351 1.4594826 1.5379587 1.5479561 1.5960095 1.6511407 1.6894656 1.7407602 1.7906732 1.8099693 1.8150319 1.8958327 1.9273004 1.9419343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.82000 6176 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852895 -3.3831350 -3.3819094 -3.3797767 -3.3764110 -3.3759500 -2.0033499 -2.0032919 -2.0031950 -2.0031779 -2.0030889 -2.0029820 -2.0023340 -2.0023006 -2.0022005 -2.0020897 -1.4554111 -0.4046955 -0.3833184 -0.3814540 -0.2362225 -0.1965972 0.2363629 0.2618773 0.2990776 0.3197882 0.3344303 0.3507904 0.3880286 0.4207169 0.4360106 0.4645967 0.4743819 0.4849534 0.5526792 0.5575973 0.5796427 0.6376308 0.7631274 0.8197828 0.9368186 0.9589561 0.9935190 1.0180684 1.0337760 1.0751323 1.1036569 1.1200821 1.1526330 1.1592961 1.1891673 1.1980081 1.2330676 1.2663085 1.2861096 1.2932867 1.3020172 1.3391776 1.4549848 1.5434683 1.5644483 1.6160637 1.6494436 1.7027506 1.7368228 1.7838228 1.7921824 1.7961979 1.8992543 1.9273991 1.9421567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.82000 6177 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853333 -3.3831395 -3.3819053 -3.3797339 -3.3764154 -3.3759459 -2.0033564 -2.0032894 -2.0031995 -2.0031769 -2.0030922 -2.0029785 -2.0023481 -2.0023081 -2.0021995 -2.0020906 -1.4554056 -0.4017132 -0.3862126 -0.3817415 -0.2361689 -0.1965959 0.2362859 0.2665832 0.2950260 0.3200125 0.3335603 0.3513597 0.3874245 0.4211866 0.4349746 0.4651686 0.4745206 0.4857499 0.5514121 0.5607537 0.5726773 0.6371332 0.7703696 0.8123429 0.9392280 0.9741178 0.9968204 1.0053666 1.0502097 1.0704255 1.0864507 1.1201659 1.1550751 1.1596749 1.1846712 1.1986682 1.2351799 1.2645860 1.2884680 1.2955681 1.3069123 1.3279795 1.4522797 1.5448828 1.5753006 1.6315683 1.6468432 1.7066479 1.7374439 1.7803579 1.7806634 1.7847953 1.8996431 1.9300377 1.9375136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.44000 0.84000 6178 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830307 -3.3829386 -3.3820942 -3.3820035 -3.3762844 -3.3760817 -2.0033257 -2.0033221 -2.0032107 -2.0031706 -2.0030687 -2.0030383 -2.0023047 -2.0022837 -2.0021806 -2.0021131 -1.4560510 -0.4345661 -0.3750544 -0.3508157 -0.2276243 -0.2150956 0.2161858 0.2645832 0.3184571 0.3226163 0.3351450 0.3411858 0.4117471 0.4377341 0.4399332 0.4447625 0.4556579 0.4641504 0.5613323 0.6288713 0.6554539 0.6575868 0.7397230 0.8245909 0.8928550 0.9174096 0.9389215 0.9860837 1.0061890 1.0686557 1.0747949 1.0938050 1.1298881 1.1495487 1.1870439 1.1997725 1.2218944 1.2698321 1.2944479 1.3008127 1.3060357 1.4052476 1.4521089 1.5053758 1.5889695 1.6054633 1.6386625 1.6912842 1.6972235 1.7338151 1.8209559 1.8479686 1.9218425 1.9491540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 935.736 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.46000 0.84000 6179 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830246 -3.3826340 -3.3823997 -3.3820103 -3.3762505 -3.3761146 -2.0033234 -2.0033151 -2.0032142 -2.0031653 -2.0030596 -2.0030389 -2.0022977 -2.0022869 -2.0021813 -2.0021101 -1.4559360 -0.4354921 -0.3745284 -0.3509252 -0.2289791 -0.2124128 0.2138886 0.2610450 0.3223535 0.3247549 0.3351749 0.3400709 0.4158925 0.4320093 0.4410481 0.4426899 0.4540830 0.4645739 0.5643661 0.6265918 0.6529672 0.6614951 0.7329937 0.8217814 0.8872718 0.9134503 0.9381105 0.9901363 1.0109360 1.0759988 1.0786169 1.0992201 1.1301029 1.1601270 1.1888102 1.2022580 1.2228973 1.2679507 1.2947447 1.3022872 1.3075049 1.3994216 1.4438903 1.5228632 1.5917197 1.5932325 1.6477699 1.6712680 1.6924514 1.7109164 1.8116824 1.8625369 1.9223280 1.9571509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.84000 6180 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830565 -3.3827452 -3.3822896 -3.3819790 -3.3762160 -3.3761482 -2.0033229 -2.0033126 -2.0032106 -2.0031628 -2.0030416 -2.0030334 -2.0022954 -2.0022877 -2.0021888 -2.0021056 -1.4558241 -0.4357564 -0.3742435 -0.3515811 -0.2306773 -0.2093141 0.2123342 0.2572457 0.3251776 0.3277958 0.3330028 0.3410764 0.4190716 0.4261981 0.4419912 0.4427364 0.4523144 0.4652876 0.5669673 0.6241256 0.6499788 0.6615521 0.7273590 0.8227845 0.8824558 0.9028275 0.9455525 0.9931723 1.0138678 1.0783607 1.0910120 1.1001441 1.1305178 1.1712387 1.1916160 1.2097288 1.2233714 1.2656580 1.2952036 1.3041236 1.3102499 1.3910722 1.4332135 1.5449761 1.5833578 1.5884342 1.6327910 1.6590016 1.6954839 1.7053473 1.8032449 1.8720737 1.9237426 1.9697976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.84000 6181 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830902 -3.3830901 -3.3819468 -3.3819463 -3.3761823 -3.3761814 -2.0033291 -2.0033071 -2.0032079 -2.0031662 -2.0030301 -2.0030256 -2.0022932 -2.0022843 -2.0021836 -2.0021040 -1.4557168 -0.4353577 -0.3742133 -0.3527675 -0.2322202 -0.2063565 0.2117602 0.2534050 0.3275447 0.3303210 0.3308056 0.3423170 0.4206197 0.4207514 0.4431139 0.4446617 0.4506690 0.4662707 0.5680754 0.6223899 0.6457380 0.6581477 0.7229967 0.8282187 0.8754340 0.8959505 0.9555215 0.9920737 1.0181986 1.0823430 1.0943294 1.1064373 1.1315137 1.1834872 1.1942738 1.2185521 1.2232156 1.2625620 1.2953782 1.3059278 1.3127816 1.3879628 1.4198575 1.5583104 1.5811996 1.5875144 1.6063925 1.6425104 1.6969193 1.7230020 1.7962745 1.8772925 1.9271028 1.9810412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 0.84000 6182 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834278 -3.3831241 -3.3819154 -3.3816118 -3.3762139 -3.3761489 -2.0033415 -2.0033040 -2.0032117 -2.0031650 -2.0030449 -2.0030365 -2.0022928 -2.0022873 -2.0021890 -2.0021080 -1.4556159 -0.4343062 -0.3744318 -0.3544678 -0.2334445 -0.2037613 0.2123355 0.2497166 0.3278003 0.3299023 0.3328110 0.3432743 0.4155325 0.4208039 0.4451035 0.4467905 0.4500878 0.4675183 0.5669187 0.6218371 0.6387612 0.6535702 0.7199353 0.8376827 0.8658946 0.8958487 0.9657143 0.9868686 1.0253024 1.0806178 1.0963256 1.1169405 1.1341360 1.1914736 1.2010502 1.2222044 1.2247778 1.2587202 1.2944578 1.3013365 1.3204810 1.3948464 1.4047508 1.5525357 1.5655048 1.5902005 1.6135070 1.6226067 1.6983394 1.7453128 1.7914204 1.8805157 1.9303901 1.9867945 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.84000 6183 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837528 -3.3831560 -3.3818843 -3.3812897 -3.3762447 -3.3761168 -2.0033384 -2.0032959 -2.0032012 -2.0031638 -2.0030382 -2.0030221 -2.0022913 -2.0022794 -2.0021868 -2.0020969 -1.4555225 -0.4326216 -0.3748732 -0.3566636 -0.2343142 -0.2016161 0.2141582 0.2463313 0.3255295 0.3314742 0.3343329 0.3438788 0.4107945 0.4200780 0.4451690 0.4489506 0.4528403 0.4690136 0.5635632 0.6216718 0.6288210 0.6496257 0.7183439 0.8494098 0.8585842 0.8995885 0.9709523 0.9840848 1.0335917 1.0742967 1.1054146 1.1183939 1.1449345 1.1908291 1.2131484 1.2204009 1.2265363 1.2550313 1.2880420 1.2985101 1.3326002 1.3866291 1.4139111 1.5337087 1.5506702 1.5892951 1.6036985 1.6423367 1.6995359 1.7659151 1.7897164 1.8841865 1.9313184 1.9830024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.84000 6184 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840592 -3.3831864 -3.3818558 -3.3809870 -3.3762745 -3.3760871 -2.0033317 -2.0033001 -2.0032086 -2.0031667 -2.0030322 -2.0030156 -2.0023035 -2.0022807 -2.0021893 -2.0020959 -1.4554375 -0.4303357 -0.3754954 -0.3593345 -0.2348526 -0.1999391 0.2172528 0.2433596 0.3234774 0.3312308 0.3363385 0.3441085 0.4064765 0.4190810 0.4439829 0.4512246 0.4573715 0.4707346 0.5588246 0.6150446 0.6227607 0.6462286 0.7186363 0.8508048 0.8670538 0.9053127 0.9646322 0.9910762 1.0412619 1.0699671 1.1145595 1.1176016 1.1584841 1.1872605 1.2130287 1.2205131 1.2269479 1.2535143 1.2795715 1.2984683 1.3418464 1.3758067 1.4365771 1.5090762 1.5425678 1.5865641 1.5935205 1.6694699 1.7011085 1.7819694 1.7921303 1.8896273 1.9276014 1.9661010 1.9928672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1241.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.58000 0.84000 6185 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843432 -3.3832142 -3.3818295 -3.3807084 -3.3763019 -3.3760597 -2.0033525 -2.0032989 -2.0032111 -2.0031690 -2.0030242 -2.0030092 -2.0023213 -2.0022857 -2.0021896 -2.0021017 -1.4553618 -0.4274912 -0.3762438 -0.3624535 -0.2351129 -0.1987029 0.2215675 0.2408719 0.3216841 0.3292973 0.3386977 0.3439546 0.4025943 0.4181236 0.4426247 0.4535564 0.4620411 0.4726430 0.5537460 0.6024515 0.6201245 0.6430915 0.7213009 0.8491928 0.8831867 0.9120850 0.9562883 0.9986962 1.0470845 1.0699942 1.1128893 1.1274465 1.1692069 1.1825088 1.2033863 1.2167905 1.2301124 1.2548797 1.2738278 1.2988750 1.3339555 1.3841812 1.4589213 1.4901149 1.5352630 1.5745546 1.5998600 1.6851960 1.7095532 1.7940355 1.7979617 1.8962601 1.9184074 1.9431061 1.9695002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.84000 6186 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845992 -3.3832395 -3.3818061 -3.3804567 -3.3763262 -3.3760350 -2.0033660 -2.0033099 -2.0032160 -2.0031705 -2.0030457 -2.0030043 -2.0023242 -2.0022852 -2.0021951 -2.0021066 -1.4552958 -0.4241439 -0.3770574 -0.3659843 -0.2351632 -0.1978503 0.2269539 0.2389255 0.3200744 0.3262556 0.3408117 0.3436212 0.3991689 0.4173593 0.4412236 0.4558573 0.4662559 0.4746951 0.5492714 0.5898736 0.6152179 0.6402367 0.7265241 0.8494452 0.8995235 0.9196525 0.9502438 1.0036949 1.0518738 1.0733646 1.1110046 1.1358701 1.1669793 1.1849563 1.1941709 1.2117768 1.2291610 1.2585373 1.2717319 1.2990298 1.3185793 1.3976311 1.4637505 1.4949299 1.5302103 1.5673899 1.6095295 1.6860732 1.7252529 1.8007838 1.8099668 1.8937661 1.9106343 1.9184829 1.9505047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.62000 0.84000 6187 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848230 -3.3832618 -3.3817852 -3.3802369 -3.3763476 -3.3760133 -2.0033635 -2.0033114 -2.0032144 -2.0031732 -2.0030568 -2.0030076 -2.0023169 -2.0022956 -2.0022002 -2.0021075 -1.4552399 -0.4203649 -0.3778746 -0.3698747 -0.2350747 -0.1973067 0.2329666 0.2377591 0.3181642 0.3228965 0.3412480 0.3444194 0.3962110 0.4168689 0.4397282 0.4580483 0.4696652 0.4768245 0.5461563 0.5782001 0.6080969 0.6377201 0.7340334 0.8495143 0.9126911 0.9293762 0.9497581 1.0060094 1.0571048 1.0762254 1.1097482 1.1376598 1.1615826 1.1816329 1.1937520 1.2068916 1.2255073 1.2635848 1.2730363 1.2982823 1.3058906 1.3980605 1.4666236 1.5067406 1.5354249 1.5662254 1.6218703 1.6829239 1.7368519 1.7997994 1.8301356 1.8755078 1.8866261 1.9181142 1.9401340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 0.84000 6188 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3832799 -3.3817676 -3.3800522 -3.3763652 -3.3759948 -2.0033429 -2.0033023 -2.0032048 -2.0031693 -2.0030565 -2.0029824 -2.0023206 -2.0023084 -2.0021983 -2.0020961 -1.4551941 -0.4162474 -0.3786412 -0.3740461 -0.2349131 -0.1969924 0.2355364 0.2411221 0.3146061 0.3208056 0.3401028 0.3462530 0.3937430 0.4166931 0.4380839 0.4600428 0.4720897 0.4789509 0.5448907 0.5679378 0.5995801 0.6355555 0.7432695 0.8468432 0.9219658 0.9398275 0.9581917 1.0071928 1.0607670 1.0758866 1.1078431 1.1358642 1.1556679 1.1762510 1.1924466 1.2046190 1.2240304 1.2690743 1.2769686 1.2923449 1.3023286 1.3857108 1.4725838 1.5165668 1.5470890 1.5743887 1.6357183 1.6798417 1.7432028 1.7954473 1.8414830 1.8528043 1.8706713 1.9192974 1.9368786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.84000 6189 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851612 -3.3832947 -3.3817539 -3.3799059 -3.3763799 -3.3759811 -2.0033531 -2.0033090 -2.0032038 -2.0031777 -2.0030610 -2.0029833 -2.0023209 -2.0023104 -2.0021990 -2.0020982 -1.4551585 -0.4119255 -0.3793890 -0.3782980 -0.2347336 -0.1968325 0.2350744 0.2481360 0.3095077 0.3201303 0.3386046 0.3479614 0.3917869 0.4168248 0.4363202 0.4617289 0.4735559 0.4809459 0.5455598 0.5595463 0.5905711 0.6337698 0.7535429 0.8404942 0.9312979 0.9478125 0.9734430 1.0096011 1.0551019 1.0766054 1.1059126 1.1341590 1.1447880 1.1724383 1.1915012 1.2011128 1.2268234 1.2718620 1.2828940 1.2878967 1.3022769 1.3696208 1.4706167 1.5351332 1.5528875 1.5921423 1.6468246 1.6815907 1.7453551 1.7891710 1.8235422 1.8291190 1.8830734 1.9188350 1.9374596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.84000 6190 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852696 -3.3833052 -3.3817434 -3.3797990 -3.3763899 -3.3759700 -2.0033436 -2.0033023 -2.0031923 -2.0031702 -2.0030779 -2.0029651 -2.0023212 -2.0023071 -2.0022063 -2.0020903 -1.4551331 -0.4076323 -0.3827769 -0.3797090 -0.2345772 -0.1967644 0.2346748 0.2550120 0.3040901 0.3200487 0.3371691 0.3492892 0.3903726 0.4171896 0.4346172 0.4630204 0.4743077 0.4826463 0.5473772 0.5539227 0.5819067 0.6324337 0.7639711 0.8318003 0.9396647 0.9575320 0.9865555 1.0161112 1.0417981 1.0795225 1.1053484 1.1166592 1.1481381 1.1683542 1.1908187 1.1986584 1.2309832 1.2704052 1.2868039 1.2928287 1.3031455 1.3539528 1.4656353 1.5501298 1.5609993 1.6119886 1.6498259 1.6924633 1.7437880 1.7834535 1.8015225 1.8086592 1.8930075 1.9199876 1.9390035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 0.84000 6191 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853354 -3.3833119 -3.3817369 -3.3797355 -3.3763963 -3.3759634 -2.0033560 -2.0032930 -2.0031927 -2.0031762 -2.0030781 -2.0029625 -2.0023498 -2.0023023 -2.0021960 -2.0020857 -1.4551179 -0.4039127 -0.3864795 -0.3800384 -0.2344729 -0.1967419 0.2344490 0.2604600 0.2995580 0.3201656 0.3361098 0.3501269 0.3895154 0.4175936 0.4333188 0.4638229 0.4746153 0.4838122 0.5469904 0.5538964 0.5746330 0.6315992 0.7729007 0.8234598 0.9441496 0.9707808 0.9931889 1.0144013 1.0426169 1.0777704 1.0978475 1.1057942 1.1545047 1.1647726 1.1865095 1.1994468 1.2343125 1.2675793 1.2890649 1.3001353 1.3048122 1.3408746 1.4615423 1.5533691 1.5741346 1.6282311 1.6495453 1.7041789 1.7401838 1.7801380 1.7851923 1.7921735 1.8963567 1.9228312 1.9372109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.84000 6192 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853576 -3.3833143 -3.3817348 -3.3797134 -3.3763984 -3.3759613 -2.0033522 -2.0032928 -2.0031984 -2.0031777 -2.0030783 -2.0029528 -2.0023514 -2.0022891 -2.0021968 -2.0020809 -1.4551128 -0.4022071 -0.3881823 -0.3801468 -0.2344364 -0.1967377 0.2343788 0.2626688 0.2976619 0.3202379 0.3357176 0.3504127 0.3892302 0.4177722 0.4328200 0.4640975 0.4746984 0.4842323 0.5460471 0.5556180 0.5712525 0.6313161 0.7768360 0.8196463 0.9454330 0.9791661 0.9998657 1.0012376 1.0613545 1.0621620 1.0924847 1.1059093 1.1577810 1.1632301 1.1839419 1.2000678 1.2357590 1.2663578 1.2900559 1.3022468 1.3074185 1.3347771 1.4600421 1.5540336 1.5794121 1.6339243 1.6509353 1.7073430 1.7398485 1.7783434 1.7809094 1.7842426 1.8969715 1.9255279 1.9341912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1544.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.42000 0.86000 6193 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831823 -3.3830936 -3.3819382 -3.3818504 -3.3763171 -3.3760491 -2.0033215 -2.0033014 -2.0032146 -2.0031669 -2.0030823 -2.0030340 -2.0023007 -2.0022760 -2.0021644 -2.0021130 -1.4561848 -0.4331037 -0.3757919 -0.3510124 -0.2272043 -0.2169540 0.2189637 0.2687650 0.3133462 0.3209343 0.3337247 0.3436763 0.4073880 0.4404054 0.4422780 0.4474640 0.4569947 0.4641946 0.5578532 0.6310731 0.6516332 0.6588800 0.7466363 0.8293306 0.9011625 0.9145008 0.9435504 0.9829460 1.0030893 1.0602891 1.0680855 1.0935524 1.1212034 1.1403892 1.1829955 1.2032068 1.2204892 1.2726900 1.2936674 1.2987947 1.3060814 1.4028128 1.4615401 1.4995124 1.5733890 1.6225851 1.6366517 1.6914519 1.7191002 1.7621793 1.8269278 1.8286722 1.9207122 1.9459211 1.9995184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.44000 0.86000 6194 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831775 -3.3827903 -3.3822425 -3.3818568 -3.3762835 -3.3760815 -2.0033227 -2.0033016 -2.0032116 -2.0031581 -2.0030711 -2.0030362 -2.0022991 -2.0022814 -2.0021650 -2.0021093 -1.4560333 -0.4344774 -0.3749790 -0.3510705 -0.2269951 -0.2156484 0.2160261 0.2648614 0.3178964 0.3228581 0.3345631 0.3420342 0.4115554 0.4356006 0.4421255 0.4449502 0.4553392 0.4641941 0.5602828 0.6290908 0.6544286 0.6573522 0.7398614 0.8259859 0.8949024 0.9142063 0.9409219 0.9874284 1.0086579 1.0669176 1.0703854 1.0988879 1.1217577 1.1534879 1.1875790 1.1993098 1.2219389 1.2711670 1.2943792 1.3013516 1.3061919 1.4067558 1.4519677 1.5065343 1.5859020 1.6102871 1.6400687 1.6871555 1.7030030 1.7326184 1.8177762 1.8436764 1.9234306 1.9501704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.86000 6195 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832097 -3.3825875 -3.3824467 -3.3818261 -3.3762497 -3.3761152 -2.0033234 -2.0033207 -2.0032110 -2.0031642 -2.0030555 -2.0030342 -2.0022992 -2.0022864 -2.0021866 -2.0021114 -1.4558833 -0.4351987 -0.3743811 -0.3516748 -0.2283348 -0.2126942 0.2136634 0.2606036 0.3216932 0.3256098 0.3335473 0.3422389 0.4150533 0.4297070 0.4434095 0.4435625 0.4533497 0.4644958 0.5627051 0.6263786 0.6529780 0.6566037 0.7338601 0.8256030 0.8895067 0.9059029 0.9470888 0.9907691 1.0133339 1.0696937 1.0802030 1.1003611 1.1226585 1.1677927 1.1900870 1.2029863 1.2226757 1.2692589 1.2947994 1.3033873 1.3085802 1.4020779 1.4407305 1.5230727 1.5871259 1.5997719 1.6488841 1.6692814 1.6990520 1.7103123 1.8087549 1.8550656 1.9250388 1.9612900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.86000 6196 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832439 -3.3829348 -3.3821016 -3.3817942 -3.3762155 -3.3761483 -2.0033239 -2.0033100 -2.0032095 -2.0031696 -2.0030497 -2.0030364 -2.0022931 -2.0022853 -2.0021882 -2.0021059 -1.4557371 -0.4352606 -0.3740252 -0.3528043 -0.2299289 -0.2094451 0.2121560 0.2562407 0.3246415 0.3288051 0.3315255 0.3433340 0.4173530 0.4240812 0.4435572 0.4450430 0.4512996 0.4650982 0.5641687 0.6240578 0.6497508 0.6532067 0.7289687 0.8289637 0.8815957 0.8998564 0.9573587 0.9908644 1.0183974 1.0740468 1.0936189 1.0947434 1.1251297 1.1800653 1.1929822 1.2115329 1.2228671 1.2669003 1.2951175 1.3052736 1.3122903 1.3963149 1.4271099 1.5448397 1.5826965 1.5925894 1.6343048 1.6575458 1.7031840 1.7032643 1.8008419 1.8630686 1.9273240 1.9734339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 935.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.50000 0.86000 6197 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832777 -3.3832773 -3.3817618 -3.3817615 -3.3761815 -3.3761811 -2.0033299 -2.0033080 -2.0032001 -2.0031660 -2.0030275 -2.0030194 -2.0022914 -2.0022858 -2.0021814 -2.0020981 -1.4555969 -0.4346666 -0.3739202 -0.3544370 -0.2313143 -0.2064251 0.2117163 0.2519846 0.3272278 0.3291530 0.3317230 0.3444430 0.4181732 0.4188450 0.4449418 0.4467782 0.4497890 0.4659946 0.5637997 0.6227607 0.6429205 0.6493044 0.7253078 0.8361372 0.8707658 0.9003539 0.9688150 0.9870394 1.0254205 1.0797589 1.0884723 1.1068409 1.1257013 1.1914237 1.1972232 1.2197770 1.2227279 1.2640221 1.2954205 1.3035129 1.3191887 1.3971482 1.4117346 1.5595437 1.5815105 1.5920779 1.6085220 1.6418377 1.7035759 1.7196253 1.7950797 1.8690754 1.9300562 1.9827255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.86000 6198 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836091 -3.3833116 -3.3817306 -3.3814333 -3.3762132 -3.3761485 -2.0033419 -2.0033065 -2.0032053 -2.0031655 -2.0030349 -2.0030271 -2.0022877 -2.0022813 -2.0021861 -2.0021001 -1.4554648 -0.4334313 -0.3740560 -0.3565534 -0.2323622 -0.2038225 0.2124875 0.2480049 0.3269831 0.3295932 0.3336032 0.3452693 0.4139586 0.4179235 0.4451517 0.4485768 0.4510982 0.4671773 0.5613054 0.6221724 0.6324573 0.6461463 0.7230134 0.8464092 0.8613813 0.9045183 0.9772832 0.9837841 1.0334794 1.0763170 1.0938926 1.1112219 1.1327117 1.1929142 1.2084966 1.2214478 1.2245644 1.2609513 1.2923496 1.2991630 1.3300654 1.3922783 1.4108194 1.5544122 1.5706661 1.5937306 1.6140460 1.6234271 1.7037264 1.7397040 1.7916611 1.8745109 1.9311001 1.9859614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1991.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.86000 6199 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839261 -3.3833427 -3.3817015 -3.3811200 -3.3762432 -3.3761181 -2.0033416 -2.0033099 -2.0032057 -2.0031732 -2.0030280 -2.0030188 -2.0022909 -2.0022791 -2.0021852 -2.0020963 -1.4553424 -0.4315787 -0.3744034 -0.3591311 -0.2330574 -0.2017019 0.2145414 0.2444232 0.3249704 0.3311768 0.3349321 0.3457429 0.4095428 0.4170747 0.4436794 0.4504623 0.4550951 0.4686238 0.5571556 0.6178920 0.6236747 0.6430077 0.7224587 0.8530476 0.8613925 0.9106360 0.9713380 0.9930842 1.0410077 1.0709635 1.1036197 1.1097940 1.1461964 1.1910847 1.2151461 1.2198569 1.2261086 1.2589883 1.2839859 1.2987924 1.3421180 1.3773685 1.4300744 1.5365596 1.5576283 1.5921144 1.6064515 1.6430767 1.7028848 1.7585880 1.7910049 1.8805213 1.9292860 1.9783745 1.9998415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.86000 6200 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842223 -3.3833720 -3.3816741 -3.3808291 -3.3762714 -3.3760888 -2.0033331 -2.0033109 -2.0032019 -2.0031740 -2.0030232 -2.0030114 -2.0023130 -2.0022903 -2.0021865 -2.0020974 -1.4552310 -0.4291451 -0.3749182 -0.3621447 -0.2334356 -0.2000659 0.2178743 0.2413213 0.3231733 0.3308752 0.3367359 0.3458252 0.4055725 0.4160822 0.4419768 0.4524470 0.4596790 0.4703098 0.5522345 0.6054009 0.6209395 0.6398237 0.7241904 0.8509045 0.8756118 0.9177202 0.9636089 1.0020712 1.0465610 1.0696027 1.1040895 1.1178349 1.1596386 1.1867088 1.2093561 1.2182990 1.2282707 1.2590757 1.2770808 1.2993511 1.3406884 1.3785174 1.4535085 1.5145187 1.5500002 1.5868104 1.6003979 1.6704052 1.7021829 1.7743846 1.7933449 1.8872406 1.9235402 1.9584430 1.9776091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.86000 6201 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844923 -3.3833987 -3.3816491 -3.3805638 -3.3762975 -3.3760624 -2.0033680 -2.0033092 -2.0032010 -2.0031684 -2.0030220 -2.0030049 -2.0023204 -2.0022861 -2.0021886 -2.0021020 -1.4551318 -0.4261779 -0.3755462 -0.3655618 -0.2335576 -0.1988749 0.2224022 0.2387475 0.3215964 0.3287991 0.3389541 0.3455306 0.4020633 0.4151780 0.4402936 0.4544708 0.4640978 0.4721798 0.5474633 0.5922904 0.6166103 0.6367323 0.7285709 0.8510109 0.8915073 0.9250831 0.9570606 1.0075212 1.0510707 1.0723831 1.1022391 1.1282006 1.1680656 1.1824890 1.2004807 1.2147004 1.2275953 1.2614902 1.2738599 1.3001193 1.3257932 1.3938528 1.4729791 1.5010852 1.5440712 1.5774435 1.6057292 1.6857332 1.7093492 1.7857403 1.8000158 1.8921769 1.9140312 1.9342581 1.9542778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 819.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.86000 6202 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847335 -3.3834224 -3.3816273 -3.3803277 -3.3763199 -3.3760397 -2.0033682 -2.0033025 -2.0032011 -2.0031649 -2.0030365 -2.0029983 -2.0023217 -2.0022843 -2.0021888 -2.0020993 -1.4550457 -0.4227382 -0.3762285 -0.3693387 -0.2334957 -0.1980634 0.2279346 0.2367376 0.3200987 0.3256618 0.3409685 0.3450650 0.3990174 0.4144789 0.4386155 0.4564713 0.4679319 0.4741800 0.5436441 0.5798419 0.6100406 0.6338779 0.7354792 0.8523231 0.9069832 0.9327860 0.9536726 1.0091461 1.0568858 1.0760029 1.1014400 1.1342596 1.1648473 1.1848257 1.1944249 1.2097030 1.2238415 1.2659324 1.2742665 1.3005810 1.3108583 1.4039110 1.4763137 1.5089696 1.5435967 1.5722924 1.6147163 1.6849362 1.7260606 1.7902150 1.8142725 1.8858404 1.9006668 1.9141119 1.9401882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1263.496 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.62000 0.86000 6203 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849398 -3.3834431 -3.3816081 -3.3801257 -3.3763397 -3.3760194 -2.0033529 -2.0033076 -2.0032048 -2.0031698 -2.0030479 -2.0029749 -2.0023213 -2.0023160 -2.0021956 -2.0020963 -1.4549732 -0.4189043 -0.3769113 -0.3734109 -0.2333230 -0.1975520 0.2335610 0.2359318 0.3179532 0.3225585 0.3418066 0.3452826 0.3964412 0.4140420 0.4368819 0.4583656 0.4709055 0.4762355 0.5413764 0.5686033 0.6018947 0.6313357 0.7443886 0.8524481 0.9196394 0.9423737 0.9553615 1.0089637 1.0627770 1.0780332 1.1001144 1.1335972 1.1605950 1.1815742 1.1941834 1.2052169 1.2207373 1.2713520 1.2772144 1.2964772 1.3037171 1.3994094 1.4806809 1.5176382 1.5535530 1.5744514 1.6260254 1.6808297 1.7389299 1.7896565 1.8332093 1.8657472 1.8766827 1.9104570 1.9361902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.86000 6204 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851098 -3.3834600 -3.3815925 -3.3799594 -3.3763557 -3.3760032 -2.0033522 -2.0033077 -2.0032037 -2.0031704 -2.0030521 -2.0029808 -2.0023233 -2.0023118 -2.0021965 -2.0020956 -1.4549148 -0.4147817 -0.3779122 -0.3773181 -0.2331046 -0.1972588 0.2336562 0.2415463 0.3139645 0.3209858 0.3410695 0.3466001 0.3943539 0.4138895 0.4350841 0.4600701 0.4729236 0.4782527 0.5409335 0.5590112 0.5930672 0.6291664 0.7545920 0.8493352 0.9296960 0.9517043 0.9643656 1.0094861 1.0631128 1.0793507 1.0969933 1.1324506 1.1514509 1.1789425 1.1926644 1.2023827 1.2224543 1.2755641 1.2825304 1.2892074 1.3044021 1.3857648 1.4816578 1.5312225 1.5602160 1.5893341 1.6382347 1.6783625 1.7461050 1.7862363 1.8389641 1.8405300 1.8688490 1.9093297 1.9362420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.66000 0.86000 6205 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852394 -3.3834726 -3.3815807 -3.3798328 -3.3763684 -3.3759911 -2.0033548 -2.0033141 -2.0031990 -2.0031780 -2.0030549 -2.0029677 -2.0023229 -2.0023109 -2.0021966 -2.0020952 -1.4548708 -0.4105342 -0.3821132 -0.3779828 -0.2328946 -0.1971094 0.2329570 0.2482450 0.3089709 0.3204874 0.3398794 0.3479980 0.3927666 0.4139910 0.4333213 0.4614718 0.4740866 0.4800900 0.5420335 0.5516249 0.5844208 0.6274500 0.7652766 0.8429244 0.9391919 0.9590212 0.9776502 1.0131121 1.0530663 1.0823952 1.0951769 1.1250918 1.1457817 1.1762396 1.1919330 1.1992987 1.2273045 1.2744265 1.2871835 1.2911824 1.3059720 1.3700135 1.4769758 1.5498512 1.5634074 1.6086942 1.6467036 1.6828063 1.7486004 1.7817963 1.8141118 1.8225340 1.8824465 1.9109613 1.9365156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.86000 6206 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853268 -3.3834814 -3.3815720 -3.3797475 -3.3763764 -3.3759823 -2.0033502 -2.0033050 -2.0031942 -2.0031762 -2.0030530 -2.0029621 -2.0023386 -2.0022999 -2.0021938 -2.0020885 -1.4548413 -0.4064904 -0.3862197 -0.3783465 -0.2327331 -0.1970442 0.2325044 0.2540705 0.3042866 0.3203878 0.3388180 0.3490437 0.3917006 0.4142377 0.4318373 0.4624701 0.4746592 0.4815496 0.5427197 0.5481676 0.5768854 0.6262580 0.7752214 0.8350996 0.9460958 0.9687784 0.9873746 1.0182972 1.0430808 1.0832001 1.0937063 1.1093920 1.1503483 1.1731607 1.1885349 1.1996436 1.2319995 1.2704555 1.2895168 1.2996318 1.3082672 1.3555846 1.4717333 1.5601539 1.5719231 1.6245926 1.6497427 1.6954067 1.7468781 1.7792001 1.7926327 1.8037115 1.8918292 1.9150550 1.9361025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.86000 6207 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853706 -3.3834859 -3.3815677 -3.3797044 -3.3763805 -3.3759775 -2.0033522 -2.0032972 -2.0031914 -2.0031768 -2.0030674 -2.0029492 -2.0023532 -2.0022881 -2.0021936 -2.0020804 -1.4548266 -0.4035416 -0.3892000 -0.3785327 -0.2326459 -0.1970220 0.2322897 0.2576626 0.3012778 0.3204069 0.3381987 0.3495945 0.3911659 0.4144435 0.4309652 0.4629884 0.4748778 0.4823736 0.5412874 0.5492463 0.5719789 0.6256478 0.7819993 0.8291416 0.9490229 0.9785434 0.9951604 1.0093629 1.0528017 1.0721372 1.0915801 1.1030874 1.1550586 1.1711334 1.1846576 1.2010676 1.2346530 1.2678070 1.2911219 1.3065779 1.3096523 1.3456863 1.4685423 1.5619644 1.5809606 1.6317967 1.6534178 1.7065859 1.7432525 1.7794721 1.7808333 1.7890499 1.8954964 1.9189806 1.9335656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.40000 0.88000 6208 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833307 -3.3832453 -3.3817849 -3.3817002 -3.3763501 -3.3760171 -2.0033185 -2.0032997 -2.0032140 -2.0031667 -2.0030874 -2.0030322 -2.0022983 -2.0022730 -2.0021628 -2.0021146 -1.4563529 -0.4312099 -0.3767760 -0.3512588 -0.2294318 -0.2163382 0.2222269 0.2733336 0.3078167 0.3193949 0.3320576 0.3461830 0.4031040 0.4411787 0.4467995 0.4504527 0.4583580 0.4645640 0.5553291 0.6320626 0.6471143 0.6620495 0.7533600 0.8343043 0.9094664 0.9098569 0.9482861 0.9787871 1.0010894 1.0517791 1.0641710 1.0939796 1.1108247 1.1313464 1.1759291 1.2110562 1.2186395 1.2748224 1.2928775 1.2963043 1.3070900 1.3899567 1.4716377 1.5045226 1.5536531 1.6394318 1.6407289 1.6913433 1.7335319 1.7937105 1.8097707 1.8326252 1.9197216 1.9449193 1.9878773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.88000 6209 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833272 -3.3829459 -3.3820859 -3.3817052 -3.3763169 -3.3760494 -2.0033206 -2.0033074 -2.0032093 -2.0031749 -2.0030743 -2.0030318 -2.0022999 -2.0022788 -2.0021689 -2.0021150 -1.4561671 -0.4330183 -0.3757079 -0.3512702 -0.2264527 -0.2176312 0.2187668 0.2691368 0.3127459 0.3211512 0.3333571 0.3443174 0.4072535 0.4381725 0.4445754 0.4476010 0.4567070 0.4641453 0.5570513 0.6314610 0.6489748 0.6599668 0.7469450 0.8306313 0.9029374 0.9130364 0.9439161 0.9837691 1.0063565 1.0578042 1.0645285 1.0977584 1.1130390 1.1454404 1.1831330 1.2031223 1.2204515 1.2737751 1.2937780 1.2989194 1.3065616 1.4034593 1.4616453 1.5011633 1.5708527 1.6277603 1.6375303 1.6896068 1.7221732 1.7616051 1.8234065 1.8252425 1.9235906 1.9462514 1.9979184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.44000 0.88000 6210 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833600 -3.3826040 -3.3824294 -3.3816754 -3.3762825 -3.3760823 -2.0033227 -2.0033055 -2.0032106 -2.0031635 -2.0030722 -2.0030309 -2.0022964 -2.0022826 -2.0021704 -2.0021135 -1.4559805 -0.4341885 -0.3748207 -0.3518284 -0.2261660 -0.2161065 0.2156863 0.2644412 0.3173417 0.3236325 0.3333346 0.3438574 0.4109415 0.4327427 0.4450946 0.4455618 0.4546041 0.4640207 0.5591340 0.6288339 0.6494220 0.6575432 0.7408891 0.8291240 0.8969149 0.9085615 0.9476420 0.9873579 1.0121986 1.0607050 1.0712926 1.0968384 1.1176458 1.1633995 1.1882013 1.1999602 1.2217084 1.2724045 1.2943890 1.3017507 1.3079420 1.4080000 1.4491797 1.5066217 1.5807220 1.6166865 1.6417918 1.6829702 1.7123386 1.7316799 1.8146795 1.8373202 1.9263542 1.9542374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.88000 6211 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833946 -3.3827774 -3.3822586 -3.3816429 -3.3762476 -3.3761157 -2.0033247 -2.0033025 -2.0032011 -2.0031727 -2.0030506 -2.0030373 -2.0022984 -2.0022831 -2.0021707 -2.0021025 -1.4557962 -0.4347073 -0.3741529 -0.3529063 -0.2274819 -0.2129120 0.2133068 0.2595513 0.3211279 0.3267713 0.3321374 0.3445212 0.4137477 0.4271665 0.4447028 0.4462135 0.4522771 0.4642120 0.5607298 0.6260666 0.6477256 0.6535296 0.7356612 0.8305615 0.8880948 0.9041032 0.9577399 0.9882063 1.0181423 1.0642225 1.0835300 1.0906130 1.1235799 1.1777781 1.1914025 1.2049035 1.2222808 1.2707407 1.2950118 1.3043612 1.3117465 1.4047718 1.4350483 1.5228664 1.5817736 1.6073605 1.6501660 1.6672159 1.7028201 1.7144694 1.8062667 1.8473279 1.9287149 1.9655136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.88000 6212 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834293 -3.3831234 -3.3819151 -3.3816115 -3.3762144 -3.3761489 -2.0033283 -2.0033192 -2.0032036 -2.0031752 -2.0030341 -2.0030280 -2.0022960 -2.0022851 -2.0021879 -2.0020995 -1.4556171 -0.4345723 -0.3737275 -0.3544786 -0.2289588 -0.2095527 0.2118846 0.2547112 0.3242165 0.3296590 0.3307404 0.3455680 0.4152906 0.4218577 0.4452386 0.4474940 0.4501371 0.4647231 0.5609462 0.6240678 0.6432883 0.6482057 0.7315031 0.8353804 0.8762696 0.9052360 0.9700303 0.9854801 1.0252811 1.0710837 1.0829512 1.0977343 1.1237398 1.1897841 1.1948412 1.2138078 1.2224986 1.2685186 1.2954136 1.3045324 1.3179703 1.4020524 1.4190061 1.5451467 1.5785407 1.6008934 1.6362009 1.6566050 1.7000709 1.7118197 1.7995653 1.8556254 1.9309133 1.9758817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.88000 6213 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834629 -3.3834617 -3.3815802 -3.3815800 -3.3761814 -3.3761810 -2.0033306 -2.0033159 -2.0032043 -2.0031765 -2.0030245 -2.0030136 -2.0022852 -2.0022842 -2.0021814 -2.0020965 -1.4554459 -0.4337913 -0.3735487 -0.3565216 -0.2301802 -0.2065074 0.2116072 0.2501113 0.3268483 0.3284453 0.3327847 0.3465279 0.4155408 0.4169764 0.4454703 0.4488960 0.4499919 0.4655659 0.5592426 0.6228839 0.6343423 0.6441558 0.7285829 0.8434215 0.8656528 0.9097182 0.9800478 0.9830750 1.0334060 1.0744461 1.0822890 1.1081752 1.1234928 1.1941090 1.2043345 1.2209550 1.2222663 1.2660984 1.2947757 1.3009407 1.3278242 1.3987270 1.4102225 1.5614575 1.5790621 1.5996524 1.6110859 1.6417566 1.7100291 1.7149076 1.7952136 1.8632292 1.9319048 1.9828256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.88000 6214 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837872 -3.3834959 -3.3815502 -3.3812594 -3.3762121 -3.3761493 -2.0033541 -2.0033158 -2.0032085 -2.0031743 -2.0030330 -2.0030249 -2.0022912 -2.0022830 -2.0021861 -2.0020990 -1.4552849 -0.4323833 -0.3736020 -0.3590117 -0.2310521 -0.2039286 0.2125902 0.2458918 0.3263743 0.3294687 0.3344730 0.3472123 0.4123688 0.4151016 0.4437460 0.4503317 0.4531610 0.4667230 0.5557461 0.6196538 0.6249201 0.6406033 0.7272323 0.8531663 0.8592291 0.9160568 0.9736686 0.9955057 1.0411461 1.0691211 1.0929237 1.1071773 1.1338617 1.1934724 1.2132080 1.2205104 1.2251365 1.2641516 1.2886002 1.2992113 1.3404856 1.3818473 1.4244660 1.5565679 1.5765002 1.5960963 1.6156703 1.6252374 1.7080344 1.7329013 1.7934061 1.8707582 1.9301751 1.9835831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1036.137 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.54000 0.88000 6215 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840943 -3.3835262 -3.3815219 -3.3809564 -3.3762410 -3.3761192 -2.0033452 -2.0033141 -2.0032033 -2.0031732 -2.0030168 -2.0030125 -2.0023032 -2.0022819 -2.0021832 -2.0020984 -1.4551362 -0.4303768 -0.3738556 -0.3619227 -0.2315789 -0.2018586 0.2148762 0.2421478 0.3246804 0.3309164 0.3356592 0.3475524 0.4083415 0.4141676 0.4416716 0.4518875 0.4574262 0.4681575 0.5511307 0.6079626 0.6218049 0.6370692 0.7280205 0.8530309 0.8686216 0.9232041 0.9670521 1.0063940 1.0467218 1.0666361 1.0994551 1.1088898 1.1477845 1.1909034 1.2133281 1.2187772 1.2274805 1.2636803 1.2808708 1.2998925 1.3462289 1.3745551 1.4459947 1.5402998 1.5652238 1.5934881 1.6104613 1.6445029 1.7048791 1.7502852 1.7942558 1.8784112 1.9253751 1.9726255 1.9882981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 0.88000 6216 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843784 -3.3835544 -3.3814960 -3.3806779 -3.3762676 -3.3760913 -2.0033605 -2.0033074 -2.0031991 -2.0031677 -2.0030195 -2.0030075 -2.0023182 -2.0022889 -2.0021803 -2.0020958 -1.4550016 -0.4278125 -0.3742642 -0.3652260 -0.2318079 -0.2002839 0.2184290 0.2389370 0.3231288 0.3304705 0.3373154 0.3475074 0.4047687 0.4131877 0.4396579 0.4535266 0.4618604 0.4698211 0.5462396 0.5946892 0.6179924 0.6336145 0.7314618 0.8525816 0.8833415 0.9302341 0.9612722 1.0134260 1.0503711 1.0683639 1.0981980 1.1197344 1.1602774 1.1857555 1.2063522 1.2166413 1.2270320 1.2651570 1.2763928 1.3008834 1.3331433 1.3882190 1.4694416 1.5214297 1.5584704 1.5877143 1.6062940 1.6717123 1.7020565 1.7648004 1.7979929 1.8852104 1.9174475 1.9509897 1.9642150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.58000 0.88000 6217 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846351 -3.3835800 -3.3814725 -3.3804272 -3.3762923 -3.3760662 -2.0033772 -2.0033070 -2.0031943 -2.0031680 -2.0030227 -2.0030015 -2.0023211 -2.0022872 -2.0021841 -2.0020951 -1.4548824 -0.4247426 -0.3747748 -0.3688835 -0.2318068 -0.1991535 0.2231272 0.2362861 0.3217314 0.3282482 0.3393865 0.3471296 0.4016632 0.4123289 0.4377313 0.4552240 0.4659644 0.4716593 0.5418749 0.5817291 0.6120138 0.6303731 0.7376277 0.8542013 0.8990396 0.9364697 0.9576572 1.0150818 1.0559904 1.0712174 1.0984845 1.1288361 1.1660347 1.1825909 1.1990162 1.2127005 1.2228395 1.2685186 1.2758148 1.3019782 1.3170278 1.4035456 1.4857236 1.5134669 1.5549114 1.5806681 1.6104249 1.6853075 1.7095272 1.7750167 1.8058912 1.8873850 1.9066379 1.9252140 1.9452389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.88000 6218 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3836019 -3.3814519 -3.3802067 -3.3763133 -3.3760444 -2.0033603 -2.0033052 -2.0031895 -2.0031652 -2.0030215 -2.0029571 -2.0022971 -2.0022875 -2.0021832 -2.0020778 -1.4547799 -0.4212336 -0.3753350 -0.3728408 -0.2316508 -0.1983938 0.2287256 0.2342245 0.3202783 0.3250725 0.3412858 0.3466258 0.3990268 0.4116838 0.4358457 0.4569270 0.4694009 0.4736020 0.5387119 0.5697105 0.6043039 0.6274406 0.7460841 0.8560754 0.9141569 0.9426198 0.9574313 1.0135569 1.0633555 1.0733028 1.0996259 1.1315815 1.1636562 1.1842464 1.1953474 1.2075237 1.2187711 1.2737639 1.2781006 1.3011909 1.3057560 1.4086214 1.4896036 1.5208175 1.5595507 1.5784493 1.6181736 1.6827859 1.7277858 1.7801388 1.8194215 1.8780654 1.8900615 1.9059686 1.9376424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 0.88000 6219 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850476 -3.3836214 -3.3814348 -3.3800231 -3.3763313 -3.3760259 -2.0033472 -2.0033077 -2.0031887 -2.0031686 -2.0030418 -2.0029775 -2.0023254 -2.0023090 -2.0021939 -2.0020910 -1.4546949 -0.4173724 -0.3770933 -0.3758274 -0.2314141 -0.1979219 0.2322718 0.2353570 0.3177883 0.3223473 0.3423524 0.3465252 0.3968541 0.4112845 0.4339644 0.4585446 0.4719627 0.4755587 0.5371654 0.5590861 0.5957059 0.6248817 0.7561171 0.8559116 0.9267166 0.9515264 0.9604473 1.0119574 1.0681228 1.0748496 1.0978689 1.1298843 1.1579065 1.1826457 1.1947926 1.2034144 1.2179120 1.2788843 1.2823864 1.2918209 1.3064830 1.4006259 1.4920133 1.5301560 1.5671048 1.5877929 1.6281187 1.6783042 1.7416185 1.7808080 1.8355398 1.8561717 1.8693768 1.9004301 1.9370652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 952.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.64000 0.88000 6220 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851977 -3.3836362 -3.3814208 -3.3798769 -3.3763458 -3.3760120 -2.0033566 -2.0033121 -2.0031986 -2.0031760 -2.0030440 -2.0029592 -2.0023247 -2.0023081 -2.0021920 -2.0020938 -1.4546282 -0.4132811 -0.3814092 -0.3763262 -0.2311605 -0.1976540 0.2312502 0.2416858 0.3135764 0.3211701 0.3421795 0.3472820 0.3951522 0.4111357 0.4321341 0.4599890 0.4736344 0.4774188 0.5372644 0.5503177 0.5870980 0.6227829 0.7669248 0.8524060 0.9369013 0.9607723 0.9684110 1.0126542 1.0635494 1.0772454 1.0951569 1.1280946 1.1485356 1.1822724 1.1933035 1.2003234 1.2222609 1.2785570 1.2875782 1.2901362 1.3093216 1.3864105 1.4887338 1.5461749 1.5695069 1.6061153 1.6393615 1.6771440 1.7493664 1.7790205 1.8285280 1.8358541 1.8691116 1.9008963 1.9370785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 0.88000 6221 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853064 -3.3836471 -3.3814107 -3.3797705 -3.3763561 -3.3760014 -2.0033582 -2.0033089 -2.0032000 -2.0031704 -2.0030413 -2.0029521 -2.0023234 -2.0023027 -2.0021898 -2.0020885 -1.4545803 -0.4091719 -0.3856814 -0.3767002 -0.2309421 -0.1975184 0.2304900 0.2476356 0.3089940 0.3207471 0.3414609 0.3482825 0.3939300 0.4111838 0.4305089 0.4611319 0.4745722 0.4790398 0.5381664 0.5442670 0.5793501 0.6212198 0.7774910 0.8462580 0.9451082 0.9681584 0.9797397 1.0166541 1.0518511 1.0795106 1.0925059 1.1191388 1.1477982 1.1804329 1.1905891 1.1998774 1.2277462 1.2733485 1.2898778 1.2982993 1.3131564 1.3714512 1.4827417 1.5624154 1.5725379 1.6207734 1.6479731 1.6849347 1.7520501 1.7774909 1.8038608 1.8173327 1.8832525 1.9057626 1.9358172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.88000 6222 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853725 -3.3836539 -3.3814048 -3.3797069 -3.3763621 -3.3759953 -2.0033585 -2.0033150 -2.0031961 -2.0031793 -2.0030455 -2.0029509 -2.0023560 -2.0023002 -2.0021916 -2.0020849 -1.4545514 -0.4055515 -0.3893961 -0.3769365 -0.2307966 -0.1974601 0.2300517 0.2520699 0.3053688 0.3206034 0.3408390 0.3490032 0.3931913 0.4113114 0.4293488 0.4618630 0.4750082 0.4801862 0.5371735 0.5430754 0.5735582 0.6202562 0.7861039 0.8398680 0.9496586 0.9763927 0.9896491 1.0163210 1.0482246 1.0804132 1.0820073 1.1127663 1.1522380 1.1781502 1.1861261 1.2013673 1.2319894 1.2690652 1.2916901 1.3060363 1.3165848 1.3590824 1.4778420 1.5684995 1.5807459 1.6275763 1.6535704 1.7002032 1.7501342 1.7789842 1.7841567 1.7993489 1.8927465 1.9116080 1.9337683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.70000 0.88000 6223 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836559 -3.3814023 -3.3796848 -3.3763640 -3.3759924 -2.0033522 -2.0033016 -2.0031848 -2.0031762 -2.0030562 -2.0029450 -2.0023552 -2.0022875 -2.0021904 -2.0020799 -1.4545417 -0.4038524 -0.3911260 -0.3770171 -0.2307455 -0.1974443 0.2299109 0.2537589 0.3039526 0.3205742 0.3406042 0.3492595 0.3929497 0.4113786 0.4289270 0.4621184 0.4751359 0.4806089 0.5361200 0.5436976 0.5712957 0.6199317 0.7897093 0.8369209 0.9509326 0.9798223 0.9995367 1.0068629 1.0576319 1.0678373 1.0818303 1.1117581 1.1547094 1.1775592 1.1841219 1.2023651 1.2335868 1.2675363 1.2925090 1.3097436 1.3181033 1.3538593 1.4760065 1.5693825 1.5851967 1.6288658 1.6565662 1.7094540 1.7468428 1.7765121 1.7861057 1.7863207 1.8961467 1.9139593 1.9323665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.38000 0.90000 6224 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834761 -3.3833943 -3.3816336 -3.3815530 -3.3763824 -3.3759862 -2.0033157 -2.0032975 -2.0032103 -2.0031680 -2.0030938 -2.0030278 -2.0022965 -2.0022637 -2.0021602 -2.0021150 -1.4565525 -0.4288999 -0.3779739 -0.3515513 -0.2334823 -0.2140523 0.2258256 0.2781378 0.3021757 0.3180041 0.3302103 0.3486834 0.3989098 0.4421837 0.4512819 0.4536563 0.4596898 0.4652393 0.5538384 0.6297778 0.6462031 0.6651067 0.7593513 0.8393192 0.9024781 0.9186817 0.9530432 0.9740420 1.0007600 1.0424704 1.0638338 1.0949141 1.0998350 1.1228575 1.1669073 1.2164667 1.2204240 1.2762285 1.2918960 1.2938335 1.3084299 1.3722495 1.4777931 1.5152941 1.5380791 1.6472338 1.6546899 1.6913348 1.7410531 1.7920502 1.8230833 1.8389220 1.9195057 1.9441862 1.9787598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 843.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.40000 0.90000 6225 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834742 -3.3830994 -3.3819302 -3.3815571 -3.3763497 -3.3760176 -2.0033186 -2.0033031 -2.0032074 -2.0031742 -2.0030848 -2.0030269 -2.0022972 -2.0022705 -2.0021663 -2.0021170 -1.4563351 -0.4311266 -0.3766856 -0.3515213 -0.2289204 -0.2167705 0.2219902 0.2738183 0.3071337 0.3196118 0.3317907 0.3467210 0.4030104 0.4398966 0.4481451 0.4505532 0.4581123 0.4644321 0.5547587 0.6324579 0.6446509 0.6628355 0.7537548 0.8355613 0.9083666 0.9121659 0.9472118 0.9794722 1.0049436 1.0486126 1.0615492 1.0941388 1.1067818 1.1364518 1.1760134 1.2110610 1.2187085 1.2757135 1.2929545 1.2964258 1.3074848 1.3902387 1.4716672 1.5064090 1.5513107 1.6403498 1.6453695 1.6901350 1.7357213 1.7923800 1.8075661 1.8298777 1.9228632 1.9450451 1.9851665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.42000 0.90000 6226 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835067 -3.3827607 -3.3822710 -3.3815274 -3.3763152 -3.3760501 -2.0033229 -2.0033056 -2.0032022 -2.0031614 -2.0030693 -2.0030280 -2.0022973 -2.0022782 -2.0021677 -2.0021092 -1.4561142 -0.4327340 -0.3755390 -0.3520389 -0.2255393 -0.2181585 0.2183053 0.2687316 0.3122745 0.3218818 0.3324728 0.3458459 0.4068030 0.4352763 0.4475926 0.4480554 0.4559895 0.4638734 0.5563579 0.6310990 0.6440347 0.6603057 0.7480177 0.8332625 0.9037821 0.9107202 0.9472628 0.9833740 1.0111455 1.0517472 1.0653553 1.0892023 1.1160147 1.1565920 1.1834243 1.2036364 1.2202039 1.2750043 1.2938087 1.2997065 1.3084787 1.4039342 1.4591675 1.5008605 1.5657359 1.6337694 1.6392651 1.6874663 1.7296191 1.7606554 1.8189648 1.8217825 1.9267546 1.9501758 1.9971920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 699.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.44000 0.90000 6227 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835409 -3.3826190 -3.3824157 -3.3814964 -3.3762811 -3.3760831 -2.0033232 -2.0033091 -2.0032019 -2.0031705 -2.0030618 -2.0030291 -2.0022968 -2.0022812 -2.0021708 -2.0021067 -1.4558933 -0.4337024 -0.3745814 -0.3530725 -0.2251489 -0.2164638 0.2151400 0.2633188 0.3169028 0.3248174 0.3321477 0.3460024 0.4099594 0.4299345 0.4464603 0.4481179 0.4534954 0.4636238 0.5578900 0.6282537 0.6424207 0.6566646 0.7427261 0.8330588 0.8943967 0.9086365 0.9561980 0.9847779 1.0175402 1.0542670 1.0757122 1.0827380 1.1249457 1.1747168 1.1889255 1.2015657 1.2213780 1.2738061 1.2945635 1.3027031 1.3113922 1.4090090 1.4438908 1.5057749 1.5745017 1.6238601 1.6438376 1.6794965 1.7218804 1.7321175 1.8121994 1.8310466 1.9302110 1.9588168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 634.054 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.46000 0.90000 6228 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835763 -3.3829667 -3.3820710 -3.3814640 -3.3762466 -3.3761166 -2.0033222 -2.0033111 -2.0032055 -2.0031776 -2.0030347 -2.0030282 -2.0022997 -2.0022823 -2.0021719 -2.0020982 -1.4556761 -0.4340231 -0.3738473 -0.3545918 -0.2264316 -0.2130663 0.2127937 0.2578826 0.3207451 0.3281061 0.3311555 0.3467751 0.4121072 0.4246468 0.4461204 0.4489320 0.4509591 0.4637293 0.5584923 0.6256685 0.6389059 0.6513795 0.7382445 0.8356218 0.8821415 0.9102563 0.9689316 0.9830269 1.0246055 1.0606604 1.0748165 1.0898003 1.1277613 1.1881822 1.1929359 1.2076328 1.2219615 1.2722477 1.2952874 1.3044094 1.3170180 1.4076629 1.4270552 1.5224534 1.5765497 1.6150627 1.6516854 1.6657977 1.7016042 1.7236445 1.8048559 1.8411141 1.9328951 1.9683097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.90000 6229 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836112 -3.3833101 -3.3817314 -3.3814326 -3.3762133 -3.3761493 -2.0033284 -2.0033189 -2.0032012 -2.0031824 -2.0030322 -2.0030183 -2.0022947 -2.0022815 -2.0021862 -2.0020969 -1.4554660 -0.4336987 -0.3733547 -0.3565692 -0.2277781 -0.2096407 0.2114967 0.2526417 0.3239602 0.3294025 0.3316160 0.3477109 0.4130482 0.4196703 0.4460985 0.4496112 0.4498903 0.4642113 0.5574700 0.6237826 0.6328770 0.6453102 0.7348083 0.8412715 0.8707109 0.9148911 0.9779603 0.9835794 1.0326504 1.0681012 1.0708348 1.1031428 1.1243289 1.1940939 1.2010057 1.2165631 1.2220928 1.2704590 1.2954492 1.3030418 1.3258895 1.4055450 1.4121567 1.5457729 1.5748769 1.6086314 1.6385693 1.6563664 1.6958030 1.7199732 1.7997315 1.8506341 1.9337780 1.9765606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5310.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 965.491 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.50000 0.90000 6230 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836447 -3.3836431 -3.3814026 -3.3814024 -3.3761809 -3.3761807 -2.0033331 -2.0033240 -2.0032035 -2.0031787 -2.0030213 -2.0030111 -2.0022886 -2.0022839 -2.0021804 -2.0020952 -1.4552660 -0.4327412 -0.3731038 -0.3589783 -0.2288298 -0.2066086 0.2114093 0.2477568 0.3265369 0.3282191 0.3339188 0.3485288 0.4129095 0.4151455 0.4441709 0.4508497 0.4517279 0.4650612 0.5546519 0.6203311 0.6256477 0.6399018 0.7327435 0.8496896 0.8622833 0.9212821 0.9727920 0.9971395 1.0407613 1.0631012 1.0824019 1.1105829 1.1241868 1.1948780 1.2102434 1.2211035 1.2234113 1.2688116 1.2924955 1.3002297 1.3380962 1.3884640 1.4203180 1.5639069 1.5770286 1.6063355 1.6144435 1.6422037 1.7087822 1.7158354 1.7971308 1.8599425 1.9321774 1.9816478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.90000 6231 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839601 -3.3836764 -3.3813735 -3.3810901 -3.3762104 -3.3761496 -2.0033572 -2.0033124 -2.0032008 -2.0031699 -2.0030211 -2.0030077 -2.0022901 -2.0022789 -2.0021729 -2.0020910 -1.4550789 -0.4311739 -0.3730763 -0.3617926 -0.2295271 -0.2040852 0.2126181 0.2433409 0.3261285 0.3294433 0.3354238 0.3490927 0.4108092 0.4124163 0.4417170 0.4519089 0.4554318 0.4662469 0.5504555 0.6097540 0.6226643 0.6352864 0.7326181 0.8553185 0.8628593 0.9282784 0.9671720 1.0100346 1.0468674 1.0604069 1.0947404 1.1066804 1.1362435 1.1936819 1.2142599 1.2194685 1.2270175 1.2681614 1.2850868 1.3004117 1.3492148 1.3741781 1.4385145 1.5591922 1.5826998 1.5976710 1.6177582 1.6279062 1.7108193 1.7258406 1.7969550 1.8690967 1.9270399 1.9795683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.90000 6232 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842573 -3.3837060 -3.3813466 -3.3807996 -3.3762382 -3.3761209 -2.0033630 -2.0033113 -2.0031996 -2.0031734 -2.0030167 -2.0030075 -2.0023188 -2.0022920 -2.0021779 -2.0020979 -1.4549071 -0.4290298 -0.3732383 -0.3649847 -0.2298930 -0.2020915 0.2151323 0.2394626 0.3247042 0.3306666 0.3365260 0.3493207 0.4072399 0.4113799 0.4393407 0.4530662 0.4596618 0.4676948 0.5456073 0.5968608 0.6193169 0.6311331 0.7350621 0.8544721 0.8756075 0.9347384 0.9623753 1.0199538 1.0494407 1.0620393 1.0992000 1.1113511 1.1495381 1.1901199 1.2108683 1.2173812 1.2269104 1.2688737 1.2793255 1.3015703 1.3406226 1.3823470 1.4614073 1.5449967 1.5732044 1.5945193 1.6139336 1.6464586 1.7051623 1.7421434 1.7989720 1.8775061 1.9189065 1.9651301 1.9791277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.56000 0.90000 6233 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845283 -3.3837332 -3.3813221 -3.3805343 -3.3762639 -3.3760943 -2.0033900 -2.0033118 -2.0031968 -2.0031714 -2.0030168 -2.0030080 -2.0023236 -2.0022896 -2.0021790 -2.0021003 -1.4547527 -0.4263539 -0.3735443 -0.3685207 -0.2299849 -0.2005975 0.2188788 0.2361644 0.3233421 0.3300035 0.3380933 0.3492103 0.4040994 0.4104136 0.4371125 0.4543439 0.4638631 0.4693479 0.5408782 0.5837457 0.6139428 0.6273591 0.7403583 0.8557983 0.8905482 0.9395704 0.9595811 1.0235110 1.0538168 1.0647895 1.0997523 1.1222313 1.1604448 1.1845060 1.2040770 1.2149205 1.2228569 1.2714051 1.2775999 1.3030572 1.3238945 1.3996114 1.4841709 1.5297535 1.5677449 1.5895724 1.6101420 1.6730756 1.7010008 1.7559856 1.8035261 1.8832479 1.9087213 1.9411418 1.9577184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.58000 0.90000 6234 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847689 -3.3837571 -3.3813001 -3.3802985 -3.3762869 -3.3760703 -2.0033789 -2.0033112 -2.0031897 -2.0031679 -2.0030146 -2.0029647 -2.0023133 -2.0022820 -2.0021811 -2.0020830 -1.4546173 -0.4232031 -0.3739463 -0.3723546 -0.2298762 -0.1995414 0.2236925 0.2334538 0.3220577 0.3276333 0.3400412 0.3488324 0.4014302 0.4095998 0.4350113 0.4557336 0.4676184 0.4711473 0.5369563 0.5711979 0.6067224 0.6239691 0.7482228 0.8584136 0.9062873 0.9427509 0.9596053 1.0213868 1.0613278 1.0672868 1.1025204 1.1286097 1.1643182 1.1828344 1.1982442 1.2106380 1.2177945 1.2758397 1.2790965 1.3046121 1.3092162 1.4118310 1.4979035 1.5258038 1.5674539 1.5851796 1.6128641 1.6837667 1.7107005 1.7662070 1.8114652 1.8823099 1.8973232 1.9140978 1.9442456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 843.997 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.90000 6235 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849755 -3.3837779 -3.3812811 -3.3800968 -3.3763062 -3.3760499 -2.0033547 -2.0033106 -2.0031842 -2.0031672 -2.0030229 -2.0029588 -2.0023240 -2.0023131 -2.0021873 -2.0020864 -1.4545026 -0.4196502 -0.3764640 -0.3743590 -0.2296447 -0.1988433 0.2292384 0.2313811 0.3205519 0.3244812 0.3418479 0.3483542 0.3992164 0.4089972 0.4329945 0.4571727 0.4706423 0.4730129 0.5343756 0.5597477 0.5984112 0.6209938 0.7579735 0.8603554 0.9212845 0.9471833 0.9615664 1.0177507 1.0665664 1.0714012 1.1037267 1.1281868 1.1618848 1.1839775 1.1961646 1.2056042 1.2147625 1.2815265 1.2824463 1.2955790 1.3084856 1.4120395 1.5015940 1.5323968 1.5730945 1.5886208 1.6190860 1.6797724 1.7303158 1.7721406 1.8234535 1.8703040 1.8809244 1.8956465 1.9400561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.90000 6236 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851452 -3.3837950 -3.3812654 -3.3799310 -3.3763226 -3.3760334 -2.0033511 -2.0033110 -2.0031795 -2.0031714 -2.0030327 -2.0029561 -2.0023265 -2.0023043 -2.0021891 -2.0020891 -1.4544095 -0.4157921 -0.3807213 -0.3747786 -0.2293634 -0.1984162 0.2295952 0.2354362 0.3176723 0.3222151 0.3430775 0.3481118 0.3974580 0.4086253 0.4310680 0.4585743 0.4728272 0.4748243 0.5333646 0.5498531 0.5898774 0.6185030 0.7687872 0.8597444 0.9334530 0.9563350 0.9645087 1.0153875 1.0693049 1.0723127 1.1006469 1.1276859 1.1541259 1.1851694 1.1952786 1.2020129 1.2167729 1.2827965 1.2880573 1.2899657 1.3124403 1.4018744 1.5003010 1.5440372 1.5756752 1.6039399 1.6292801 1.6755523 1.7448849 1.7743341 1.8335692 1.8494881 1.8648035 1.8916959 1.9398296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.90000 6237 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852754 -3.3838084 -3.3812538 -3.3798046 -3.3763349 -3.3760212 -2.0033591 -2.0033162 -2.0031859 -2.0031745 -2.0030348 -2.0029512 -2.0023264 -2.0023021 -2.0021887 -2.0020847 -1.4543390 -0.4117762 -0.3850231 -0.3751333 -0.2290952 -0.1981779 0.2284507 0.2413052 0.3135024 0.3212995 0.3434537 0.3483854 0.3961410 0.4084643 0.4293195 0.4598096 0.4742495 0.4764434 0.5336441 0.5420647 0.5819614 0.6165611 0.7797273 0.8560746 0.9423747 0.9671061 0.9706562 1.0158904 1.0622850 1.0729899 1.0969870 1.1259468 1.1481034 1.1856886 1.1924855 1.2004611 1.2221912 1.2762556 1.2901183 1.2978267 1.3177331 1.3876700 1.4943701 1.5600111 1.5772816 1.6162156 1.6438925 1.6766624 1.7530080 1.7749273 1.8172709 1.8314853 1.8713724 1.8951546 1.9384927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.66000 0.90000 6238 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838172 -3.3812455 -3.3797201 -3.3763431 -3.3760122 -2.0033623 -2.0033097 -2.0031829 -2.0031740 -2.0030350 -2.0029497 -2.0023588 -2.0022988 -2.0021896 -2.0020804 -1.4542916 -0.4078996 -0.3890827 -0.3753899 -0.2288889 -0.1980596 0.2277131 0.2462093 0.3096121 0.3209034 0.3432900 0.3489248 0.3952655 0.4084565 0.4279399 0.4607349 0.4750265 0.4777530 0.5335138 0.5379001 0.5755708 0.6152318 0.7894810 0.8506704 0.9479134 0.9733547 0.9830146 1.0180963 1.0510627 1.0753156 1.0881888 1.1223376 1.1501877 1.1845745 1.1881601 1.2016658 1.2276464 1.2704798 1.2922275 1.3061165 1.3233097 1.3740301 1.4879740 1.5723601 1.5809745 1.6215066 1.6536218 1.6900869 1.7559508 1.7769355 1.7936914 1.8125022 1.8857858 1.9027649 1.9354702 1.9999472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.90000 6239 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838217 -3.3812417 -3.3796763 -3.3763469 -3.3760088 -2.0033499 -2.0033193 -2.0031895 -2.0031778 -2.0030163 -2.0029466 -2.0023547 -2.0022899 -2.0021770 -2.0020830 -1.4542678 -0.4050050 -0.3920659 -0.3755246 -0.2287775 -0.1980131 0.2273557 0.2490932 0.3072261 0.3207431 0.3430887 0.3492955 0.3948293 0.4084942 0.4271625 0.4612302 0.4753567 0.4785176 0.5317004 0.5379643 0.5718342 0.6145571 0.7957813 0.8463611 0.9501713 0.9771966 0.9964585 1.0125409 1.0510062 1.0741054 1.0776911 1.1214666 1.1538405 1.1829220 1.1850190 1.2030736 1.2313963 1.2671556 1.2932308 1.3121290 1.3269154 1.3649296 1.4840400 1.5756953 1.5872550 1.6227465 1.6571364 1.7075099 1.7538100 1.7772605 1.7834424 1.7959609 1.8956291 1.9080114 1.9332814 1.9942547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.36000 0.92000 6240 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836177 -3.3835396 -3.3814860 -3.3814085 -3.3764141 -3.3759557 -2.0033250 -2.0032951 -2.0032056 -2.0031669 -2.0031172 -2.0030363 -2.0022956 -2.0022642 -2.0021636 -2.0021231 -1.4567803 -0.4261940 -0.3793514 -0.3518847 -0.2382984 -0.2111358 0.2295716 0.2827002 0.2970700 0.3167641 0.3282637 0.3511625 0.3948185 0.4433479 0.4557177 0.4570077 0.4609145 0.4662097 0.5534477 0.6245773 0.6486192 0.6681722 0.7640321 0.8441366 0.8941789 0.9273759 0.9577136 0.9692762 1.0021496 1.0330145 1.0663126 1.0888570 1.0957060 1.1161108 1.1561295 1.2134123 1.2298406 1.2770075 1.2906965 1.2916436 1.3101555 1.3537326 1.4727915 1.5227215 1.5403947 1.6545231 1.6660681 1.6923430 1.7423866 1.7766891 1.8367522 1.8540747 1.9195671 1.9434813 1.9755217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.38000 0.92000 6241 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836166 -3.3832506 -3.3817769 -3.3814130 -3.3763818 -3.3759866 -2.0033188 -2.0032984 -2.0031997 -2.0031845 -2.0030952 -2.0030276 -2.0022984 -2.0022647 -2.0021663 -2.0021145 -1.4565347 -0.4288185 -0.3778798 -0.3518193 -0.2331898 -0.2142546 0.2255505 0.2788004 0.3013308 0.3182301 0.3299975 0.3491671 0.3988434 0.4413497 0.4521763 0.4537278 0.4594803 0.4650441 0.5534816 0.6295515 0.6445191 0.6656707 0.7597621 0.8405665 0.9027104 0.9199039 0.9506483 0.9752806 1.0049008 1.0392670 1.0615352 1.0865716 1.1052822 1.1273242 1.1670406 1.2163305 1.2204508 1.2770248 1.2919607 1.2940923 1.3089225 1.3724492 1.4778524 1.5169920 1.5355697 1.6464840 1.6605832 1.6907125 1.7428300 1.7873042 1.8248772 1.8370737 1.9217764 1.9443860 1.9753242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1015.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.40000 0.92000 6242 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836489 -3.3829166 -3.3821131 -3.3813837 -3.3763481 -3.3760184 -2.0033190 -2.0033031 -2.0031999 -2.0031712 -2.0030758 -2.0030246 -2.0022962 -2.0022687 -2.0021664 -2.0021105 -1.4562820 -0.4308471 -0.3765076 -0.3523034 -0.2283244 -0.2169593 0.2214053 0.2734346 0.3067053 0.3203312 0.3311407 0.3480598 0.4026796 0.4374324 0.4507134 0.4509039 0.4574235 0.4640625 0.5544666 0.6312606 0.6408441 0.6630181 0.7547788 0.8378691 0.9064047 0.9147984 0.9464285 0.9795403 1.0107168 1.0429649 1.0623305 1.0800862 1.1159196 1.1480405 1.1763731 1.2114112 1.2184428 1.2768267 1.2929861 1.2973249 1.3093355 1.3905473 1.4693771 1.5054151 1.5461423 1.6409553 1.6519525 1.6892144 1.7421877 1.7873697 1.8080809 1.8274146 1.9257249 1.9490699 1.9832222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.42000 0.92000 6243 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836838 -3.3825734 -3.3824596 -3.3813528 -3.3763140 -3.3760515 -2.0033230 -2.0033111 -2.0032056 -2.0031731 -2.0030684 -2.0030264 -2.0022967 -2.0022756 -2.0021705 -2.0021090 -1.4560268 -0.4322539 -0.3752881 -0.3533005 -0.2245014 -0.2185058 0.2175639 0.2675169 0.3120145 0.3230588 0.3315557 0.3477967 0.4060651 0.4324423 0.4487268 0.4506319 0.4548719 0.4633581 0.5557584 0.6298225 0.6378738 0.6595566 0.7497660 0.8364041 0.8997809 0.9134397 0.9523719 0.9813863 1.0170235 1.0447145 1.0700778 1.0743259 1.1265372 1.1689506 1.1838330 1.2045922 1.2198349 1.2762088 1.2938360 1.3006488 1.3115396 1.4042884 1.4541409 1.4986243 1.5591444 1.6389876 1.6429442 1.6848900 1.7399997 1.7590908 1.8152605 1.8190164 1.9305073 1.9549990 1.9984649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 0.92000 6244 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837195 -3.3828087 -3.3822281 -3.3813211 -3.3762794 -3.3760848 -2.0033249 -2.0033159 -2.0032038 -2.0031791 -2.0030559 -2.0030271 -2.0022998 -2.0022777 -2.0021714 -2.0021053 -1.4557730 -0.4330240 -0.3742648 -0.3547752 -0.2239583 -0.2167180 0.2143755 0.2614767 0.3166950 0.3262938 0.3312999 0.3481814 0.4086855 0.4272484 0.4475884 0.4509826 0.4520978 0.4630245 0.5565505 0.6271284 0.6345051 0.6546089 0.7452085 0.8369376 0.8881421 0.9151615 0.9647022 0.9806181 1.0233833 1.0504008 1.0656723 1.0841305 1.1329454 1.1861867 1.1897170 1.2037747 1.2209184 1.2752124 1.2947615 1.3034580 1.3163745 1.4099389 1.4362833 1.5041175 1.5680304 1.6308500 1.6461082 1.6766930 1.7255462 1.7384875 1.8107718 1.8265318 1.9348396 1.9616661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.46000 0.92000 6245 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837545 -3.3831550 -3.3818852 -3.3812893 -3.3762450 -3.3761174 -2.0033216 -2.0033121 -2.0031990 -2.0031830 -2.0030300 -2.0030221 -2.0022943 -2.0022801 -2.0021697 -2.0020960 -1.4555249 -0.4331536 -0.3734681 -0.3566956 -0.2251970 -0.2131595 0.2121150 0.2555793 0.3206287 0.3293775 0.3308416 0.3489168 0.4102586 0.4222398 0.4470710 0.4499306 0.4515034 0.4631264 0.5560720 0.6244048 0.6299723 0.6481863 0.7414303 0.8402051 0.8763379 0.9197526 0.9734888 0.9830595 1.0306554 1.0596479 1.0602936 1.0972062 1.1318478 1.1929347 1.1989453 1.2111701 1.2214951 1.2739857 1.2954838 1.3042650 1.3242974 1.4107786 1.4175616 1.5220192 1.5717214 1.6219149 1.6534534 1.6650720 1.6991821 1.7328865 1.8051205 1.8374211 1.9368658 1.9691245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1209.354 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.48000 0.92000 6246 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837888 -3.3834943 -3.3815503 -3.3812586 -3.3762116 -3.3761491 -2.0033223 -2.0033058 -2.0031923 -2.0031745 -2.0030273 -2.0030144 -2.0022874 -2.0022778 -2.0021628 -2.0020870 -1.4552861 -0.4326494 -0.3729119 -0.3590323 -0.2264002 -0.2097144 0.2109844 0.2500081 0.3239580 0.3291874 0.3329657 0.3497310 0.4107354 0.4175939 0.4449328 0.4508798 0.4519946 0.4636783 0.5539115 0.6196586 0.6257795 0.6412646 0.7387781 0.8464452 0.8668545 0.9260401 0.9699538 0.9969423 1.0386954 1.0550819 1.0724610 1.1100670 1.1256387 1.1951097 1.2075856 1.2200528 1.2217447 1.2728313 1.2947083 1.3022354 1.3356588 1.3965331 1.4177193 1.5466189 1.5718894 1.6147634 1.6417255 1.6567616 1.6910687 1.7265622 1.8019095 1.8483203 1.9354013 1.9760820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 884.158 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.50000 0.92000 6247 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838217 -3.3838197 -3.3812292 -3.3812289 -3.3761799 -3.3761791 -2.0033319 -2.0033067 -2.0031912 -2.0031708 -2.0030067 -2.0030044 -2.0022852 -2.0022761 -2.0021543 -2.0020862 -1.4550601 -0.4315279 -0.3725920 -0.3617574 -0.2272773 -0.2067345 0.2111144 0.2448935 0.3265407 0.3282685 0.3351200 0.3504383 0.4103396 0.4134254 0.4421078 0.4524840 0.4538506 0.4646327 0.5502166 0.6103353 0.6234731 0.6349749 0.7378130 0.8547582 0.8615614 0.9326865 0.9650633 1.0115879 1.0454179 1.0530883 1.0861612 1.1135365 1.1272130 1.1953853 1.2129220 1.2204314 1.2263036 1.2722851 1.2892937 1.3014167 1.3488822 1.3782028 1.4317865 1.5664540 1.5759174 1.6104113 1.6194203 1.6431409 1.7032011 1.7194328 1.8009927 1.8590373 1.9301659 1.9796384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.92000 6248 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841283 -3.3838533 -3.3812017 -3.3809273 -3.3762091 -3.3761502 -2.0033627 -2.0033217 -2.0031997 -2.0031739 -2.0030188 -2.0030061 -2.0022901 -2.0022823 -2.0021720 -2.0020898 -1.4548500 -0.4298170 -0.3724872 -0.3648432 -0.2278029 -0.2042985 0.2125590 0.2403208 0.3262747 0.3294626 0.3364740 0.3509175 0.4090959 0.4101169 0.4393498 0.4530729 0.4576501 0.4658923 0.5455522 0.5985008 0.6205492 0.6296164 0.7392490 0.8567575 0.8687038 0.9383023 0.9610413 1.0246080 1.0468644 1.0567431 1.0992677 1.1082832 1.1395469 1.1932717 1.2131557 1.2181944 1.2273222 1.2725198 1.2826898 1.3022942 1.3479962 1.3771753 1.4524619 1.5620638 1.5889675 1.5988385 1.6188416 1.6314679 1.7114563 1.7196975 1.8018615 1.8691164 1.9211055 1.9738879 1.9969726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.92000 6249 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844131 -3.3838817 -3.3811761 -3.3806496 -3.3762357 -3.3761221 -2.0033793 -2.0033163 -2.0031998 -2.0031729 -2.0030132 -2.0030081 -2.0023187 -2.0022916 -2.0021765 -2.0020973 -1.4546586 -0.4275537 -0.3725615 -0.3682594 -0.2280164 -0.2024047 0.2152920 0.2363429 0.3250164 0.3303928 0.3375664 0.3511110 0.4062673 0.4087537 0.4367870 0.4538246 0.4617403 0.4673695 0.5406310 0.5857194 0.6157738 0.6250229 0.7435741 0.8575392 0.8822574 0.9415254 0.9591941 1.0322960 1.0496998 1.0606073 1.1031557 1.1152518 1.1515453 1.1887132 1.2083177 1.2159777 1.2240494 1.2743885 1.2796113 1.3040212 1.3312922 1.3942362 1.4761164 1.5506572 1.5813014 1.5959347 1.6155961 1.6489914 1.7041577 1.7353382 1.8044841 1.8774566 1.9098574 1.9559285 1.9748069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.92000 6250 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846697 -3.3839071 -3.3811529 -3.3803983 -3.3762596 -3.3760972 -2.0033936 -2.0033159 -2.0031919 -2.0031716 -2.0030109 -2.0029883 -2.0023220 -2.0022892 -2.0021767 -2.0020965 -1.4544882 -0.4247871 -0.3727739 -0.3719654 -0.2279842 -0.2010088 0.2191972 0.2329827 0.3237495 0.3294567 0.3391093 0.3510264 0.4035974 0.4077928 0.4344165 0.4547795 0.4656638 0.4689926 0.5361337 0.5729749 0.6090916 0.6210338 0.7507045 0.8601493 0.8975309 0.9424426 0.9597708 1.0316211 1.0565595 1.0644002 1.1059753 1.1245406 1.1603926 1.1836069 1.2022642 1.2132724 1.2180130 1.2779488 1.2803358 1.3064527 1.3149347 1.4104057 1.4975729 1.5392269 1.5774063 1.5928420 1.6113712 1.6744425 1.6998554 1.7491474 1.8089794 1.8813088 1.8982277 1.9306004 1.9572211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.92000 6251 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848939 -3.3839294 -3.3811321 -3.3801791 -3.3762808 -3.3760747 -2.0033702 -2.0033135 -2.0031832 -2.0031657 -2.0030032 -2.0029419 -2.0023122 -2.0022943 -2.0021769 -2.0020789 -1.4543408 -0.4215794 -0.3759364 -0.3730537 -0.2277841 -0.2000391 0.2240576 0.2302378 0.3224923 0.3269337 0.3409741 0.3507275 0.4013788 0.4070178 0.4322118 0.4559283 0.4690126 0.4707513 0.5326308 0.5609440 0.6011246 0.6175776 0.7600444 0.8631967 0.9134724 0.9436904 0.9613399 1.0269029 1.0610527 1.0717925 1.1095197 1.1270400 1.1629036 1.1833609 1.1974641 1.2090235 1.2136033 1.2827195 1.2838338 1.3005978 1.3103432 1.4183667 1.5091270 1.5378084 1.5788961 1.5927421 1.6125928 1.6812927 1.7130022 1.7599464 1.8159450 1.8768789 1.8877470 1.9041127 1.9473050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 0.92000 6252 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839488 -3.3811148 -3.3799953 -3.3762985 -3.3760561 -2.0033567 -2.0033138 -2.0031789 -2.0031664 -2.0030130 -2.0029292 -2.0023235 -2.0023015 -2.0021818 -2.0020784 -1.4542181 -0.4180101 -0.3800888 -0.3733741 -0.2274951 -0.1994097 0.2280275 0.2295966 0.3208319 0.3238940 0.3427226 0.3503469 0.3996071 0.4064499 0.4301488 0.4571956 0.4714932 0.4726289 0.5305090 0.5501431 0.5927118 0.6146633 0.7707473 0.8648632 0.9282060 0.9486115 0.9630356 1.0216882 1.0646303 1.0773181 1.1072337 1.1272604 1.1587001 1.1855067 1.1964766 1.2048562 1.2126074 1.2857959 1.2898147 1.2903410 1.3150998 1.4147293 1.5107744 1.5450185 1.5812617 1.6022628 1.6196833 1.6764450 1.7337076 1.7669410 1.8251060 1.8637633 1.8738848 1.8871751 1.9444407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.62000 0.92000 6253 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852327 -3.3839643 -3.3811017 -3.3798491 -3.3763130 -3.3760416 -2.0033554 -2.0033199 -2.0031803 -2.0031724 -2.0030259 -2.0029490 -2.0023280 -2.0022992 -2.0021858 -2.0020850 -1.4541213 -0.4141897 -0.3843405 -0.3736773 -0.2271891 -0.1990323 0.2264422 0.2352002 0.3176152 0.3221100 0.3440525 0.3500729 0.3982584 0.4060946 0.4282707 0.4584639 0.4732778 0.4742873 0.5297955 0.5410623 0.5846799 0.6123321 0.7818858 0.8638873 0.9387416 0.9597287 0.9652378 1.0182577 1.0666010 1.0752922 1.1010167 1.1298893 1.1513248 1.1883014 1.1944809 1.2022530 1.2161823 1.2792912 1.2902400 1.2981049 1.3217121 1.4032818 1.5061089 1.5578196 1.5826283 1.6103555 1.6376214 1.6728366 1.7487528 1.7709157 1.8259948 1.8453605 1.8644260 1.8856465 1.9432930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.536 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.92000 6254 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853416 -3.3839752 -3.3810916 -3.3797436 -3.3763231 -3.3760310 -2.0033638 -2.0033129 -2.0031803 -2.0031624 -2.0030242 -2.0029470 -2.0023424 -2.0023029 -2.0021847 -2.0020845 -1.4540515 -0.4103061 -0.3885191 -0.3739238 -0.2269256 -0.1988261 0.2253317 0.2402934 0.3137698 0.3213559 0.3448167 0.3500400 0.3973107 0.4059243 0.4267054 0.4595685 0.4746349 0.4754426 0.5298222 0.5344970 0.5778488 0.6106313 0.7923355 0.8604889 0.9448312 0.9685228 0.9748146 1.0178054 1.0579301 1.0748380 1.0936831 1.1306713 1.1496674 1.1895041 1.1905075 1.2021248 1.2219873 1.2721745 1.2925553 1.3065198 1.3291917 1.3896547 1.4988441 1.5718153 1.5844417 1.6136480 1.6540913 1.6793513 1.7573514 1.7743971 1.8064942 1.8268957 1.8753044 1.8921784 1.9401820 1.9964633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.92000 6255 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839823 -3.3810855 -3.3796797 -3.3763296 -3.3760239 -2.0033625 -2.0033188 -2.0031817 -2.0031635 -2.0030106 -2.0029488 -2.0023581 -2.0022990 -2.0021755 -2.0020759 -1.4540094 -0.4068172 -0.3921796 -0.3740841 -0.2267496 -0.1987293 0.2246827 0.2439670 0.3107834 0.3209910 0.3451088 0.3501722 0.3967487 0.4058701 0.4256444 0.4603234 0.4754284 0.4762126 0.5281359 0.5326229 0.5731024 0.6095937 0.8004066 0.8564353 0.9476691 0.9718550 0.9906384 1.0169904 1.0474269 1.0765667 1.0832794 1.1309523 1.1529284 1.1856154 1.1889128 1.2035072 1.2270280 1.2672899 1.2938020 1.3143658 1.3352948 1.3780993 1.4927562 1.5803336 1.5883012 1.6144381 1.6574943 1.6997113 1.7605392 1.7802712 1.7846370 1.8083999 1.8898960 1.9009780 1.9362487 1.9831505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 0.92000 6256 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854300 -3.3839845 -3.3810834 -3.3796574 -3.3763312 -3.3760221 -2.0033523 -2.0033200 -2.0031724 -2.0031639 -2.0030078 -2.0029471 -2.0023592 -2.0022898 -2.0021873 -2.0020757 -1.4539953 -0.4051310 -0.3939220 -0.3741396 -0.2266877 -0.1987015 0.2244707 0.2453273 0.3096486 0.3208773 0.3451699 0.3502517 0.3965643 0.4058642 0.4252607 0.4605927 0.4756662 0.4765261 0.5268573 0.5328117 0.5713679 0.6092463 0.8036075 0.8545232 0.9484268 0.9731682 1.0029889 1.0100102 1.0454612 1.0754043 1.0790932 1.1312344 1.1549710 1.1836635 1.1886069 1.2041180 1.2290871 1.2654099 1.2942172 1.3177448 1.3377081 1.3732872 1.4904133 1.5820870 1.5913340 1.6142439 1.6579893 1.7121129 1.7596580 1.7740546 1.7886068 1.7959601 1.8985127 1.9025132 1.9353341 1.9766126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1031.977 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.34000 0.94000 6257 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837543 -3.3836819 -3.3813427 -3.3812706 -3.3764446 -3.3759263 -2.0033302 -2.0032833 -2.0031941 -2.0031811 -2.0031331 -2.0030393 -2.0023354 -2.0022615 -2.0021742 -2.0021215 -1.4570328 -0.4231139 -0.3808745 -0.3522548 -0.2434680 -0.2079858 0.2332043 0.2848515 0.2948581 0.3156680 0.3263182 0.3536034 0.3908213 0.4446224 0.4600943 0.4604188 0.4619488 0.4675154 0.5541803 0.6183460 0.6525309 0.6713321 0.7668172 0.8484975 0.8855204 0.9356878 0.9621492 0.9647073 1.0048970 1.0242506 1.0710621 1.0781406 1.0948469 1.1127367 1.1436925 1.2097733 1.2390094 1.2767954 1.2885871 1.2895330 1.3121339 1.3362062 1.4568450 1.5296630 1.5561614 1.6617630 1.6707960 1.6940767 1.7387439 1.7662590 1.8382551 1.8666290 1.9164022 1.9497001 1.9774990 1.9813003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.36000 0.94000 6258 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837547 -3.3833988 -3.3816267 -3.3812734 -3.3764134 -3.3759562 -2.0033274 -2.0032950 -2.0031987 -2.0031826 -2.0031144 -2.0030386 -2.0023189 -2.0022638 -2.0021750 -2.0021214 -1.4567625 -0.4261135 -0.3792569 -0.3521594 -0.2381156 -0.2112122 0.2292621 0.2837546 0.2958353 0.3170029 0.3280759 0.3516177 0.3947641 0.4427660 0.4563464 0.4570546 0.4607202 0.4659938 0.5532780 0.6238990 0.6475232 0.6685583 0.7644126 0.8453900 0.8948590 0.9278344 0.9536800 0.9719637 1.0063310 1.0301688 1.0639662 1.0776540 1.1057508 1.1192247 1.1564096 1.2132004 1.2298301 1.2774994 1.2906113 1.2918862 1.3105538 1.3539738 1.4728601 1.5223162 1.5391827 1.6533220 1.6714096 1.6929433 1.7439955 1.7724750 1.8365374 1.8555513 1.9197165 1.9431507 1.9725876 1.9999425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.38000 0.94000 6259 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837867 -3.3830708 -3.3819571 -3.3812452 -3.3763803 -3.3759876 -2.0033223 -2.0033010 -2.0031997 -2.0031735 -2.0030905 -2.0030293 -2.0023194 -2.0022688 -2.0021728 -2.0021151 -1.4564814 -0.4285442 -0.3776946 -0.3526175 -0.2327808 -0.2142303 0.2248455 0.2784890 0.3008681 0.3189589 0.3294908 0.3503984 0.3985965 0.4393779 0.4539499 0.4542678 0.4588190 0.4646075 0.5535345 0.6270535 0.6422846 0.6657197 0.7606782 0.8427245 0.9032343 0.9212532 0.9459367 0.9765679 1.0113189 1.0345340 1.0617430 1.0711530 1.1168349 1.1386993 1.1677090 1.2156742 1.2205569 1.2778596 1.2918540 1.2949061 1.3105847 1.3728144 1.4761468 1.5152045 1.5293633 1.6463320 1.6673347 1.6909298 1.7489205 1.7806674 1.8276132 1.8361189 1.9230182 1.9484811 1.9723680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.40000 0.94000 6260 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838213 -3.3827307 -3.3823002 -3.3812147 -3.3763464 -3.3760200 -2.0033209 -2.0033090 -2.0032051 -2.0031734 -2.0030742 -2.0030249 -2.0023141 -2.0022724 -2.0021748 -2.0021110 -1.4561944 -0.4303743 -0.3762448 -0.3535865 -0.2276808 -0.2168762 0.2204696 0.2721100 0.3066256 0.3215119 0.3304589 0.3498507 0.4021233 0.4347811 0.4513821 0.4535771 0.4563186 0.4634410 0.5544251 0.6276342 0.6372959 0.6623150 0.7563540 0.8404737 0.9032300 0.9184525 0.9467265 0.9787012 1.0170248 1.0360423 1.0629044 1.0701983 1.1278056 1.1608222 1.1771433 1.2118798 1.2176912 1.2778499 1.2929480 1.2984474 1.3122215 1.3908845 1.4647292 1.5015926 1.5392054 1.6424189 1.6588430 1.6875820 1.7521284 1.7807851 1.8106722 1.8254593 1.9283335 1.9549082 1.9829353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.94000 6261 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838572 -3.3826488 -3.3823861 -3.3811832 -3.3763118 -3.3760532 -2.0033230 -2.0033155 -2.0032033 -2.0031797 -2.0030614 -2.0030249 -2.0023177 -2.0022751 -2.0021762 -2.0021075 -1.4559062 -0.4315833 -0.3749581 -0.3550259 -0.2234045 -0.2186208 0.2165463 0.2654658 0.3120646 0.3245984 0.3309185 0.3498521 0.4050879 0.4297359 0.4495927 0.4533093 0.4536407 0.4626352 0.5552173 0.6259882 0.6328692 0.6576731 0.7520405 0.8393169 0.8939683 0.9196935 0.9572464 0.9786595 1.0217782 1.0412964 1.0568235 1.0812870 1.1368355 1.1813659 1.1846116 1.2058835 1.2191890 1.2774232 1.2940094 1.3019526 1.3162101 1.4045983 1.4469101 1.4949372 1.5519822 1.6425450 1.6483996 1.6823252 1.7511979 1.7571787 1.8138784 1.8175702 1.9348085 1.9583139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 870.785 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.44000 0.94000 6262 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838931 -3.3829979 -3.3820417 -3.3811510 -3.3762772 -3.3760860 -2.0033255 -2.0033131 -2.0031951 -2.0031845 -2.0030453 -2.0030264 -2.0023006 -2.0022766 -2.0021647 -2.0020987 -1.4556216 -0.4321611 -0.3738747 -0.3568992 -0.2226110 -0.2168697 0.2134010 0.2589012 0.3168082 0.3279721 0.3309214 0.3502587 0.4072085 0.4247210 0.4484318 0.4507793 0.4536292 0.4623333 0.5551185 0.6226536 0.6291129 0.6514304 0.7481609 0.8403199 0.8823798 0.9240261 0.9669696 0.9811591 1.0271646 1.0495255 1.0529924 1.0938225 1.1398329 1.1900812 1.1975803 1.2065662 1.2204003 1.2767938 1.2949631 1.3044129 1.3231948 1.4110505 1.4269161 1.5021480 1.5616580 1.6366498 1.6485871 1.6747561 1.7250343 1.7478682 1.8113426 1.8247066 1.9398454 1.9621431 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.46000 0.94000 6263 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839282 -3.3833414 -3.3817017 -3.3811195 -3.3762431 -3.3761182 -2.0033216 -2.0033082 -2.0031907 -2.0031750 -2.0030240 -2.0030192 -2.0022872 -2.0022741 -2.0021614 -2.0020893 -1.4553448 -0.4321082 -0.3730208 -0.3591734 -0.2237937 -0.2131972 0.2112793 0.2526295 0.3208362 0.3299869 0.3317672 0.3509037 0.4083012 0.4199863 0.4459935 0.4507386 0.4536141 0.4626070 0.5535500 0.6173329 0.6263602 0.6439548 0.7451037 0.8442255 0.8721960 0.9300570 0.9656503 0.9945039 1.0341818 1.0469378 1.0640726 1.1065554 1.1353862 1.1938579 1.2058335 1.2159341 1.2210614 1.2760285 1.2952459 1.3043193 1.3333873 1.4058089 1.4158297 1.5217230 1.5671057 1.6266714 1.6557590 1.6652515 1.6968540 1.7401375 1.8076920 1.8365422 1.9400325 1.9686844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1572.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 676.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.48000 0.94000 6264 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839623 -3.3836750 -3.3813737 -3.3810896 -3.3762102 -3.3761497 -2.0033245 -2.0033103 -2.0031897 -2.0031765 -2.0030224 -2.0030111 -2.0022868 -2.0022746 -2.0021617 -2.0020850 -1.4550801 -0.4314361 -0.3724057 -0.3618184 -0.2248403 -0.2097813 0.2103551 0.2467977 0.3242591 0.3293223 0.3344187 0.3516217 0.4084278 0.4156642 0.4428152 0.4527923 0.4535196 0.4633850 0.5504009 0.6094948 0.6242860 0.6362772 0.7434305 0.8510750 0.8651227 0.9361929 0.9613718 1.0105497 1.0407698 1.0463751 1.0779786 1.1183724 1.1272810 1.1956564 1.2109261 1.2207149 1.2243632 1.2755622 1.2924995 1.3029322 1.3466084 1.3852965 1.4260520 1.5476372 1.5692274 1.6181518 1.6460430 1.6577710 1.6869012 1.7307232 1.8061862 1.8484964 1.9346502 1.9755107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.50000 0.94000 6265 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839940 -3.3839924 -3.3810613 -3.3810611 -3.3761794 -3.3761787 -2.0033443 -2.0033101 -2.0031931 -2.0031712 -2.0030024 -2.0029902 -2.0022847 -2.0022774 -2.0021500 -2.0020845 -1.4548313 -0.4301656 -0.3720212 -0.3648054 -0.2255395 -0.2068923 0.2107272 0.2415083 0.3269154 0.3284742 0.3363973 0.3522812 0.4078614 0.4118492 0.4396921 0.4534638 0.4559753 0.4645181 0.5460442 0.5992700 0.6216775 0.6293856 0.7439072 0.8584655 0.8638625 0.9407222 0.9578847 1.0260054 1.0423364 1.0526305 1.0926258 1.1162070 1.1325973 1.1955021 1.2132198 1.2193363 1.2276830 1.2759798 1.2864111 1.3035102 1.3542743 1.3741684 1.4436879 1.5680751 1.5760933 1.6114608 1.6252812 1.6448337 1.6988195 1.7209872 1.8063096 1.8600442 1.9252532 1.9772237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.94000 6266 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842903 -3.3840248 -3.3810348 -3.3807718 -3.3762073 -3.3761495 -2.0033793 -2.0033118 -2.0031939 -2.0031735 -2.0030140 -2.0030050 -2.0023148 -2.0022926 -2.0021582 -2.0020977 -1.4546018 -0.4283286 -0.3718436 -0.3681063 -0.2258976 -0.2045731 0.2124137 0.2368248 0.3267404 0.3294861 0.3376712 0.3527637 0.4068691 0.4086306 0.4367718 0.4535906 0.4597375 0.4658596 0.5410891 0.5874056 0.6174685 0.6235934 0.7471984 0.8596395 0.8745510 0.9421270 0.9567766 1.0384023 1.0451223 1.0583938 1.1057719 1.1112568 1.1439300 1.1924865 1.2113584 1.2165569 1.2254197 1.2773375 1.2819959 1.3052064 1.3391652 1.3884954 1.4661619 1.5649987 1.5949531 1.6001006 1.6179456 1.6364100 1.7102156 1.7157029 1.8075296 1.8703808 1.9126149 1.9676686 1.9933572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.54000 0.94000 6267 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845617 -3.3840520 -3.3810109 -3.3805069 -3.3762327 -3.3761241 -2.0034071 -2.0033201 -2.0031972 -2.0031736 -2.0030077 -2.0030057 -2.0023226 -2.0022915 -2.0021743 -2.0021007 -1.4543946 -0.4259664 -0.3718434 -0.3716808 -0.2259686 -0.2028010 0.2153476 0.2327852 0.3255082 0.3300543 0.3388326 0.3530218 0.4052885 0.4064709 0.4340900 0.4540061 0.4636369 0.4673111 0.5361905 0.5748960 0.6113599 0.6187632 0.7534598 0.8617841 0.8887498 0.9412606 0.9575168 1.0415899 1.0534648 1.0622490 1.1093065 1.1196077 1.1539526 1.1871865 1.2058828 1.2145025 1.2194041 1.2799017 1.2816499 1.3077320 1.3217242 1.4063933 1.4898649 1.5570092 1.5884113 1.5980649 1.6155026 1.6523210 1.7024285 1.7307070 1.8099026 1.8779696 1.8988405 1.9473207 1.9739926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.94000 6268 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848026 -3.3840757 -3.3809886 -3.3802708 -3.3762552 -3.3761004 -2.0033975 -2.0033181 -2.0031854 -2.0031750 -2.0029886 -2.0029380 -2.0022938 -2.0022791 -2.0021687 -2.0020796 -1.4542123 -0.4231323 -0.3755158 -0.3719505 -0.2258262 -0.2015178 0.2193648 0.2293996 0.3242311 0.3288021 0.3404115 0.3530602 0.4032407 0.4053867 0.4316444 0.4547417 0.4672362 0.4688598 0.5319355 0.5625868 0.6037993 0.6147032 0.7622405 0.8650870 0.9044907 0.9407288 0.9584430 1.0383167 1.0584619 1.0707527 1.1138747 1.1255347 1.1605062 1.1833841 1.2000991 1.2116988 1.2140938 1.2830787 1.2855364 1.3064017 1.3120093 1.4197100 1.5093492 1.5493839 1.5853816 1.5976155 1.6112481 1.6754317 1.6993464 1.7449565 1.8135131 1.8789607 1.8876545 1.9219647 1.9597007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.58000 0.94000 6269 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850097 -3.3840968 -3.3809698 -3.3800698 -3.3762745 -3.3760793 -2.0033838 -2.0033173 -2.0031772 -2.0031657 -2.0029998 -2.0029353 -2.0023276 -2.0023131 -2.0021766 -2.0020809 -1.4540571 -0.4198937 -0.3795401 -0.3721419 -0.2255520 -0.2006437 0.2241894 0.2266566 0.3229275 0.3261348 0.3422243 0.3529093 0.4015055 0.4046267 0.4294034 0.4557714 0.4698032 0.4708680 0.5287792 0.5511174 0.5955638 0.6113064 0.7727054 0.8681010 0.9206602 0.9425973 0.9591365 1.0312927 1.0630223 1.0794373 1.1137940 1.1274416 1.1606375 1.1847176 1.1964327 1.2079458 1.2108928 1.2865229 1.2909535 1.2941677 1.3173550 1.4234098 1.5182067 1.5499070 1.5859171 1.6005120 1.6145745 1.6781385 1.7164093 1.7563632 1.8185779 1.8705396 1.8801160 1.8968371 1.9520882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.60000 0.94000 6270 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851792 -3.3841141 -3.3809548 -3.3799035 -3.3762907 -3.3760622 -2.0033536 -2.0033228 -2.0031733 -2.0031666 -2.0029986 -2.0029303 -2.0023260 -2.0022946 -2.0021765 -2.0020734 -1.4539309 -0.4163377 -0.3836936 -0.3723614 -0.2252240 -0.2000879 0.2245239 0.2294224 0.3210119 0.3233455 0.3439184 0.3526765 0.4001835 0.4040884 0.4273783 0.4570078 0.4713386 0.4730877 0.5269595 0.5410181 0.5874757 0.6085639 0.7838999 0.8694175 0.9341283 0.9498239 0.9601325 1.0243776 1.0670104 1.0828378 1.1048827 1.1327423 1.1551750 1.1884436 1.1957821 1.2052327 1.2113084 1.2826131 1.2901797 1.2991330 1.3249098 1.4170200 1.5168752 1.5580800 1.5873141 1.6033390 1.6314703 1.6729156 1.7379416 1.7645900 1.8232851 1.8579065 1.8701592 1.8816270 1.9494469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.62000 0.94000 6271 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853089 -3.3841276 -3.3809430 -3.3797776 -3.3763028 -3.3760494 -2.0033566 -2.0033176 -2.0031711 -2.0031565 -2.0030143 -2.0029450 -2.0023265 -2.0022979 -2.0021808 -2.0020789 -1.4538350 -0.4125953 -0.3878652 -0.3725664 -0.2249120 -0.1997624 0.2229741 0.2344801 0.3176374 0.3220071 0.3452657 0.3524620 0.3992353 0.4037520 0.4256411 0.4582646 0.4726097 0.4746481 0.5263057 0.5328568 0.5803085 0.6064841 0.7947545 0.8684556 0.9411980 0.9610921 0.9655721 1.0197892 1.0642896 1.0803679 1.0974841 1.1372754 1.1509681 1.1920893 1.1927445 1.2037449 1.2158964 1.2742563 1.2927228 1.3075222 1.3339989 1.4050738 1.5099901 1.5701613 1.5889811 1.6045570 1.6535659 1.6713248 1.7535821 1.7707691 1.8166336 1.8409422 1.8679095 1.8825563 1.9469496 1.9972593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.64000 0.94000 6272 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3841368 -3.3809353 -3.3796930 -3.3763109 -3.3760410 -2.0033576 -2.0033223 -2.0031790 -2.0031576 -2.0030018 -2.0029461 -2.0023592 -2.0022974 -2.0021709 -2.0020751 -1.4537705 -0.4089255 -0.3918113 -0.3727231 -0.2246719 -0.1995915 0.2219642 0.2386163 0.3143648 0.3213639 0.3461532 0.3523338 0.3986240 0.4035768 0.4243353 0.4593223 0.4736375 0.4755357 0.5253223 0.5281737 0.5748202 0.6050832 0.8039028 0.8659482 0.9443092 0.9642780 0.9828066 1.0180281 1.0508605 1.0812570 1.0897036 1.1394663 1.1525532 1.1880098 1.1930717 1.2040489 1.2215120 1.2677595 1.2942024 1.3160664 1.3426019 1.3925075 1.5022127 1.5813930 1.5909081 1.6047002 1.6590951 1.6890063 1.7623481 1.7774268 1.7968041 1.8224191 1.8805115 1.8914283 1.9423304 1.9793804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.66000 0.94000 6273 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854415 -3.3841413 -3.3809313 -3.3796498 -3.3763151 -3.3760371 -2.0033578 -2.0033244 -2.0031785 -2.0031614 -2.0030016 -2.0029466 -2.0023620 -2.0022891 -2.0021864 -2.0020765 -1.4537380 -0.4061064 -0.3947655 -0.3728077 -0.2245418 -0.1995204 0.2214682 0.2409923 0.3123975 0.3210657 0.3465770 0.3522935 0.3983270 0.4035109 0.4236207 0.4599308 0.4742532 0.4759034 0.5228870 0.5278942 0.5717866 0.6043778 0.8094228 0.8637160 0.9453998 0.9662470 1.0000520 1.0142655 1.0393441 1.0805109 1.0848558 1.1406140 1.1557551 1.1842084 1.1929802 1.2049182 1.2253109 1.2639793 1.2949030 1.3220822 1.3479990 1.3840343 1.4972179 1.5872906 1.5935064 1.6037844 1.6583324 1.7090997 1.7666649 1.7776628 1.7868390 1.8060002 1.8937010 1.8992264 1.9392517 1.9633588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.32000 0.96000 6274 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838857 -3.3838178 -3.3812040 -3.3811358 -3.3764745 -3.3758978 -2.0033314 -2.0032872 -2.0031967 -2.0031833 -2.0031404 -2.0030574 -2.0023324 -2.0022531 -2.0021889 -2.0021297 -1.4573057 -0.4196866 -0.3825111 -0.3526538 -0.2488110 -0.2047705 0.2363439 0.2824028 0.2979716 0.3147178 0.3245459 0.3559922 0.3869593 0.4459453 0.4625191 0.4639872 0.4644184 0.4692136 0.5560402 0.6118821 0.6571782 0.6746605 0.7671953 0.8522137 0.8774030 0.9433922 0.9599673 0.9661754 1.0083270 1.0179323 1.0676824 1.0774169 1.0915418 1.1140476 1.1298892 1.2062512 1.2469724 1.2760144 1.2854850 1.2874764 1.3142479 1.3214579 1.4370945 1.5389952 1.5739352 1.6687499 1.6701043 1.6920010 1.7317550 1.7638700 1.8343043 1.8685400 1.9134069 1.9544644 1.9593799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1173.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.34000 0.96000 6275 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838874 -3.3835431 -3.3814798 -3.3811383 -3.3764442 -3.3759267 -2.0033259 -2.0032892 -2.0031973 -2.0031827 -2.0031210 -2.0030382 -2.0023168 -2.0022600 -2.0021728 -2.0021232 -1.4570148 -0.4230338 -0.3807835 -0.3525361 -0.2433311 -0.2079955 0.2328719 0.2862834 0.2932412 0.3159256 0.3261371 0.3540470 0.3907905 0.4441988 0.4604502 0.4605274 0.4617524 0.4673325 0.5541748 0.6175287 0.6516891 0.6715759 0.7671551 0.8497637 0.8863373 0.9353207 0.9552109 0.9703625 1.0090573 1.0220764 1.0675695 1.0696580 1.1041072 1.1153607 1.1442857 1.2099661 1.2389326 1.2772366 1.2886637 1.2895906 1.3124676 1.3367073 1.4566969 1.5284804 1.5547201 1.6602969 1.6749550 1.6966670 1.7405107 1.7624622 1.8386393 1.8691361 1.9151065 1.9464833 1.9775314 1.9806558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.36000 0.96000 6276 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839195 -3.3832227 -3.3818028 -3.3811108 -3.3764117 -3.3759577 -2.0033284 -2.0032972 -2.0032034 -2.0031752 -2.0031139 -2.0030364 -2.0023186 -2.0022640 -2.0021769 -2.0021216 -1.4567090 -0.4258446 -0.3790672 -0.3529761 -0.2377634 -0.2111003 0.2284498 0.2837703 0.2950645 0.3177546 0.3276447 0.3527992 0.3945853 0.4412161 0.4572112 0.4579570 0.4600902 0.4655523 0.5536176 0.6211021 0.6458039 0.6685009 0.7652093 0.8475485 0.8967805 0.9276118 0.9459926 0.9748561 1.0130812 1.0268461 1.0611272 1.0649458 1.1186213 1.1293351 1.1576657 1.2127398 1.2298521 1.2782549 1.2904895 1.2925205 1.3121248 1.3543726 1.4719213 1.5178515 1.5332277 1.6526548 1.6771757 1.6957413 1.7500388 1.7667924 1.8367260 1.8585010 1.9181352 1.9448857 1.9705908 1.9961902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 0.96000 6277 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839538 -3.3828873 -3.3821411 -3.3810809 -3.3763782 -3.3759894 -2.0033216 -2.0033044 -2.0032043 -2.0031742 -2.0030888 -2.0030278 -2.0023169 -2.0022685 -2.0021752 -2.0021149 -1.4563934 -0.4280799 -0.3774210 -0.3539260 -0.2322701 -0.2139742 0.2237249 0.2770536 0.3009432 0.3201611 0.3289820 0.3520853 0.3981881 0.4370219 0.4543226 0.4567558 0.4577560 0.4639205 0.5539613 0.6223785 0.6400331 0.6650562 0.7620436 0.8450607 0.9034755 0.9233398 0.9410898 0.9769617 1.0175835 1.0288132 1.0550290 1.0694534 1.1291904 1.1512506 1.1694153 1.2151447 1.2207548 1.2788857 1.2918270 1.2961259 1.3133285 1.3733003 1.4726101 1.5101449 1.5206748 1.6472628 1.6742438 1.6903841 1.7587149 1.7743648 1.8300360 1.8365891 1.9231878 1.9553989 1.9700352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.40000 0.96000 6278 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839893 -3.3825445 -3.3824884 -3.3810500 -3.3763439 -3.3760218 -2.0033173 -2.0033117 -2.0031985 -2.0031793 -2.0030720 -2.0030295 -2.0023162 -2.0022720 -2.0021696 -2.0021063 -1.4560735 -0.4297135 -0.3759005 -0.3553403 -0.2270241 -0.2165020 0.2192049 0.2698132 0.3069705 0.3230917 0.3300375 0.3517818 0.4013890 0.4321749 0.4520183 0.4548317 0.4564095 0.4625974 0.5545722 0.6214487 0.6348414 0.6606388 0.7583584 0.8426736 0.8991325 0.9235990 0.9475551 0.9770513 1.0195401 1.0343392 1.0493091 1.0805045 1.1392992 1.1723640 1.1796630 1.2125089 1.2169821 1.2790857 1.2929521 1.3001079 1.3166533 1.3913121 1.4579361 1.4954713 1.5315560 1.6448297 1.6649448 1.6854170 1.7636600 1.7750526 1.8144456 1.8247267 1.9305557 1.9597949 1.9854506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.42000 0.96000 6279 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840256 -3.3828380 -3.3821995 -3.3810183 -3.3763090 -3.3760550 -2.0033225 -2.0033133 -2.0031947 -2.0031852 -2.0030507 -2.0030242 -2.0023195 -2.0022741 -2.0021699 -2.0021013 -1.4557544 -0.4307295 -0.3745535 -0.3571769 -0.2223645 -0.2184077 0.2152780 0.2625811 0.3124889 0.3264245 0.3307162 0.3518241 0.4039357 0.4271876 0.4501985 0.4520144 0.4561349 0.4618574 0.5546808 0.6185776 0.6306239 0.6547187 0.7546865 0.8416462 0.8886416 0.9274357 0.9580868 0.9784149 1.0224334 1.0401985 1.0485428 1.0930400 1.1458330 1.1849662 1.1939543 1.2073789 1.2186232 1.2788917 1.2941720 1.3037253 1.3225286 1.4049523 1.4378486 1.4904051 1.5446748 1.6461384 1.6524602 1.6805532 1.7541984 1.7624521 1.8151383 1.8185588 1.9393300 1.9591796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 0.96000 6280 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840614 -3.3831858 -3.3818566 -3.3809873 -3.3762746 -3.3760875 -2.0033257 -2.0033140 -2.0031914 -2.0031816 -2.0030415 -2.0030230 -2.0023141 -2.0022742 -2.0021695 -2.0020973 -1.4554412 -0.4311230 -0.3734166 -0.3593995 -0.2211277 -0.2169220 0.2122408 0.2556049 0.3172807 0.3297579 0.3310844 0.3521600 0.4056006 0.4223715 0.4473119 0.4512501 0.4555857 0.4619113 0.5535978 0.6139402 0.6275432 0.6472428 0.7514727 0.8432069 0.8781146 0.9330898 0.9598503 0.9896642 1.0278903 1.0390947 1.0586567 1.1055321 1.1453617 1.1908700 1.2055078 1.2109568 1.2197395 1.2785034 1.2949002 1.3056473 1.3315265 1.4126746 1.4161662 1.5002591 1.5551870 1.6396783 1.6516669 1.6743047 1.7242341 1.7551788 1.8146821 1.8257278 1.9448898 1.9607543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 0.96000 6281 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840964 -3.3835250 -3.3815221 -3.3809564 -3.3762409 -3.3761194 -2.0033237 -2.0033117 -2.0031898 -2.0031769 -2.0030200 -2.0030151 -2.0023069 -2.0022734 -2.0021671 -2.0020877 -1.4551386 -0.4308988 -0.3725115 -0.3619749 -0.2222398 -0.2131863 0.2103107 0.2490496 0.3213699 0.3304469 0.3333672 0.3527258 0.4063036 0.4179081 0.4438071 0.4523929 0.4548069 0.4626236 0.5509960 0.6074661 0.6252284 0.6388357 0.7492850 0.8479146 0.8699654 0.9386266 0.9563193 1.0066853 1.0342862 1.0396550 1.0719117 1.1175510 1.1383730 1.1945435 1.2091885 1.2200940 1.2216211 1.2782615 1.2940675 1.3051372 1.3438599 1.3943760 1.4209570 1.5217420 1.5621837 1.6281247 1.6591817 1.6667568 1.6953403 1.7443804 1.8127676 1.8381672 1.9408354 1.9687473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 692.591 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.48000 0.96000 6282 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841297 -3.3838515 -3.3812012 -3.3809269 -3.3762081 -3.3761501 -2.0033264 -2.0033126 -2.0031783 -2.0031763 -2.0030060 -2.0029994 -2.0023031 -2.0022729 -2.0021586 -2.0020791 -1.4548512 -0.4300728 -0.3718431 -0.3648729 -0.2231163 -0.2098493 0.2096300 0.2430300 0.3248255 0.3297790 0.3359559 0.3534301 0.4061779 0.4139105 0.4403371 0.4540537 0.4547706 0.4637134 0.5470287 0.5989681 0.6227358 0.6305670 0.7489137 0.8555589 0.8652665 0.9419205 0.9531900 1.0241367 1.0379657 1.0463742 1.0863650 1.1269743 1.1304748 1.1960478 1.2119199 1.2198295 1.2273068 1.2787477 1.2897673 1.3049798 1.3566680 1.3761840 1.4354420 1.5489590 1.5662196 1.6181532 1.6517514 1.6596177 1.6844754 1.7324226 1.8121452 1.8506835 1.9308944 1.9758407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.50000 0.96000 6283 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841614 -3.3841608 -3.3808995 -3.3808994 -3.3761789 -3.3761779 -2.0033638 -2.0033141 -2.0031826 -2.0031785 -2.0030006 -2.0029916 -2.0023005 -2.0022828 -2.0021546 -2.0020795 -1.4545831 -0.4286702 -0.3713999 -0.3680656 -0.2236355 -0.2070889 0.2102628 0.2376243 0.3275117 0.3288233 0.3377928 0.3541352 0.4054978 0.4104506 0.4370635 0.4535197 0.4579994 0.4649676 0.5421799 0.5885237 0.6190024 0.6233118 0.7511674 0.8619361 0.8679190 0.9413691 0.9526587 1.0401610 1.0420828 1.0546290 1.1008654 1.1185551 1.1401099 1.1949991 1.2123821 1.2177358 1.2267169 1.2800178 1.2847318 1.3063970 1.3475106 1.3831115 1.4557995 1.5678329 1.5778661 1.6098631 1.6306374 1.6482238 1.6966488 1.7205431 1.8122291 1.8624134 1.9176642 1.9748555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 0.96000 6284 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844454 -3.3841910 -3.3808735 -3.3806225 -3.3762056 -3.3761498 -2.0033921 -2.0033154 -2.0031805 -2.0031743 -2.0030091 -2.0030001 -2.0023098 -2.0022928 -2.0021561 -2.0020971 -1.4543380 -0.4267269 -0.3715234 -0.3711551 -0.2238319 -0.2049131 0.2121899 0.2328808 0.3273584 0.3294647 0.3390805 0.3547399 0.4045638 0.4075768 0.4340557 0.4533215 0.4616603 0.4662797 0.5370535 0.5767610 0.6134891 0.6173344 0.7564495 0.8636333 0.8803699 0.9391264 0.9531531 1.0469328 1.0541256 1.0600465 1.1126160 1.1152855 1.1495672 1.1910790 1.2090978 1.2151695 1.2216801 1.2821231 1.2832340 1.3091926 1.3293445 1.4012330 1.4793695 1.5671829 1.5984570 1.6028801 1.6160417 1.6427530 1.7085575 1.7135554 1.8130647 1.8724191 1.9023277 1.9619935 1.9918608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1074.981 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.22000 0.54000 0.96000 6285 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847021 -3.3842162 -3.3808505 -3.3803714 -3.3762294 -3.3761247 -2.0034058 -2.0033128 -2.0031733 -2.0031722 -2.0029839 -2.0029439 -2.0022908 -2.0022789 -2.0021482 -2.0020744 -1.4541191 -0.4242882 -0.3752122 -0.3710722 -0.2237718 -0.2032807 0.2152967 0.2288249 0.3260246 0.3296030 0.3403884 0.3551776 0.4035509 0.4053327 0.4313289 0.4535480 0.4653548 0.4675900 0.5322258 0.5645551 0.6063956 0.6124667 0.7645146 0.8665615 0.8952963 0.9376177 0.9532221 1.0493988 1.0592749 1.0688014 1.1162270 1.1233033 1.1571804 1.1858159 1.2035070 1.2131645 1.2156362 1.2838227 1.2870700 1.3125282 1.3140230 1.4175803 1.5023159 1.5633422 1.5916393 1.6011538 1.6167052 1.6565488 1.7005640 1.7287378 1.8144885 1.8790766 1.8875107 1.9404643 1.9753881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 0.96000 6286 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849268 -3.3842388 -3.3808305 -3.3801527 -3.3762503 -3.3761032 -2.0034017 -2.0033176 -2.0031751 -2.0031707 -2.0029885 -2.0029428 -2.0023094 -2.0023027 -2.0021703 -2.0020815 -1.4539292 -0.4214117 -0.3790963 -0.3711060 -0.2235354 -0.2021219 0.2193662 0.2254562 0.3246551 0.3280141 0.3420273 0.3554037 0.4025232 0.4037414 0.4288636 0.4542161 0.4684304 0.4691414 0.5281819 0.5526919 0.5984031 0.6084807 0.7745927 0.8700140 0.9116011 0.9379702 0.9529355 1.0430283 1.0642772 1.0794214 1.1192887 1.1269583 1.1603998 1.1842529 1.1977728 1.2104509 1.2115653 1.2866369 1.2917011 1.2995691 1.3192453 1.4272418 1.5190704 1.5595067 1.5883143 1.5990694 1.6175334 1.6754520 1.7004871 1.7432482 1.8165194 1.8730850 1.8814855 1.9157303 1.9635868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.58000 0.96000 6287 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851156 -3.3842581 -3.3808144 -3.3799691 -3.3762682 -3.3760845 -2.0033701 -2.0033269 -2.0031740 -2.0031704 -2.0029928 -2.0029321 -2.0023277 -2.0023021 -2.0021738 -2.0020812 -1.4537707 -0.4181699 -0.3831230 -0.3712110 -0.2232043 -0.2013489 0.2227604 0.2240592 0.3232633 0.3252438 0.3437920 0.3554577 0.4015258 0.4027584 0.4266559 0.4552922 0.4697486 0.4717612 0.5252703 0.5418042 0.5903140 0.6052775 0.7857000 0.8727947 0.9276433 0.9415877 0.9529354 1.0337101 1.0696889 1.0871140 1.1100599 1.1346744 1.1579585 1.1874570 1.1956779 1.2081479 1.2090024 1.2857756 1.2898031 1.3006752 1.3273548 1.4272398 1.5245546 1.5618119 1.5886578 1.5982019 1.6285021 1.6747752 1.7209796 1.7554615 1.8188944 1.8628306 1.8765360 1.8926464 1.9574418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.60000 0.96000 6288 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852656 -3.3842733 -3.3808009 -3.3798224 -3.3762820 -3.3760694 -2.0033567 -2.0033242 -2.0031727 -2.0031590 -2.0029755 -2.0029309 -2.0023204 -2.0022954 -2.0021635 -2.0020719 -1.4536454 -0.4146602 -0.3872154 -0.3713438 -0.2228561 -0.2008688 0.2207123 0.2288938 0.3209987 0.3229051 0.3453953 0.3553979 0.4007179 0.4021793 0.4247458 0.4566551 0.4706941 0.4738772 0.5235960 0.5324598 0.5828938 0.6028045 0.7967522 0.8740708 0.9373472 0.9514439 0.9559521 1.0255085 1.0702113 1.0886122 1.1003015 1.1419351 1.1534102 1.1922232 1.1946181 1.2062661 1.2105691 1.2765738 1.2924639 1.3089472 1.3376322 1.4190581 1.5204037 1.5699336 1.5901025 1.5979555 1.6495099 1.6695693 1.7432391 1.7651184 1.8185582 1.8518372 1.8708289 1.8794389 1.9544516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.62000 0.96000 6289 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853749 -3.3842849 -3.3807911 -3.3797182 -3.3762921 -3.3760587 -2.0033691 -2.0033184 -2.0031711 -2.0031564 -2.0029936 -2.0029444 -2.0023588 -2.0023057 -2.0021678 -2.0020796 -1.4535549 -0.4110456 -0.3912317 -0.3714673 -0.2225571 -0.2005965 0.2192778 0.2332276 0.3177548 0.3219041 0.3466436 0.3552930 0.4001571 0.4018473 0.4232204 0.4580487 0.4714192 0.4752577 0.5227319 0.5254134 0.5768440 0.6010389 0.8065015 0.8737941 0.9405857 0.9553518 0.9727512 1.0200208 1.0582562 1.0884052 1.0949918 1.1464275 1.1531897 1.1905291 1.1956852 1.2051667 1.2152218 1.2687825 1.2943537 1.3177151 1.3484174 1.4071824 1.5121459 1.5797223 1.5915334 1.5979462 1.6621488 1.6776642 1.7591381 1.7735560 1.8078523 1.8359547 1.8733289 1.8819062 1.9506172 1.9805101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1011.467 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.32000 0.64000 0.96000 6290 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3842917 -3.3807853 -3.3796532 -3.3762983 -3.3760526 -2.0033580 -2.0033289 -2.0031785 -2.0031586 -2.0029942 -2.0029450 -2.0023637 -2.0022878 -2.0021832 -2.0020760 -1.4535002 -0.4077242 -0.3947872 -0.3715533 -0.2223569 -0.2004629 0.2184311 0.2363016 0.3152444 0.3213690 0.3474263 0.3552141 0.3998387 0.4016852 0.4222175 0.4591394 0.4719014 0.4760055 0.5199428 0.5234907 0.5728221 0.5999781 0.8134582 0.8727721 0.9415748 0.9579373 0.9922134 1.0171015 1.0406651 1.0868378 1.0924451 1.1487593 1.1566719 1.1859207 1.1967007 1.2055852 1.2201789 1.2632632 1.2953863 1.3255837 1.3570338 1.3965978 1.5046843 1.5875977 1.5928593 1.5975128 1.6597625 1.7005766 1.7682711 1.7831674 1.7898023 1.8191561 1.8849532 1.8923203 1.9451486 1.9593534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.070 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.66000 0.96000 6291 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854636 -3.3842940 -3.3807833 -3.3796320 -3.3763006 -3.3760505 -2.0033639 -2.0033290 -2.0031840 -2.0031599 -2.0029952 -2.0029458 -2.0023649 -2.0022888 -2.0021854 -2.0020770 -1.4534819 -0.4060581 -0.3965302 -0.3715839 -0.2222865 -0.2004235 0.2181510 0.2374242 0.3143045 0.3211926 0.3476917 0.3551844 0.3997345 0.4016373 0.4218667 0.4595559 0.4720731 0.4762267 0.5183824 0.5234921 0.5714030 0.5996235 0.8160362 0.8722138 0.9417651 0.9589420 1.0088693 1.0106339 1.0303287 1.0844687 1.0927774 1.1496956 1.1586674 1.1835740 1.1967486 1.2059571 1.2221530 1.2611671 1.2956969 1.3290173 1.3603929 1.3921031 1.5016823 1.5906098 1.5940497 1.5965086 1.6587363 1.7118369 1.7748079 1.7760899 1.7907746 1.8087025 1.8905906 1.9007842 1.9448152 1.9449245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.30000 0.98000 6292 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840115 -3.3839492 -3.3810698 -3.3810072 -3.3765033 -3.3758706 -2.0033292 -2.0032807 -2.0031951 -2.0031834 -2.0031482 -2.0030586 -2.0023299 -2.0022480 -2.0021864 -2.0021313 -1.4575948 -0.4159418 -0.3842306 -0.3530765 -0.2542210 -0.2015856 0.2384467 0.2792332 0.3027624 0.3139014 0.3232450 0.3583152 0.3832204 0.4472927 0.4628629 0.4674110 0.4686714 0.4713092 0.5589865 0.6054544 0.6622851 0.6781776 0.7649003 0.8552279 0.8704401 0.9502850 0.9542587 0.9695533 1.0094578 1.0176854 1.0575009 1.0851790 1.0877976 1.1151315 1.1183222 1.2021269 1.2537405 1.2748326 1.2804440 1.2852995 1.3098243 1.3168327 1.4173097 1.5484531 1.5911653 1.6664799 1.6748837 1.6835103 1.7230791 1.7683647 1.8235494 1.8647149 1.9169708 1.9337701 1.9656309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 630.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.32000 0.98000 6293 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840146 -3.3836837 -3.3813383 -3.3810088 -3.3764743 -3.3758984 -2.0033281 -2.0032901 -2.0031992 -2.0031915 -2.0031450 -2.0030617 -2.0023347 -2.0022565 -2.0021849 -2.0021282 -1.4572877 -0.4196068 -0.3824273 -0.3529435 -0.2486816 -0.2047482 0.2360084 0.2830448 0.2971330 0.3149888 0.3243299 0.3564353 0.3869284 0.4456334 0.4623342 0.4639761 0.4646751 0.4691097 0.5561699 0.6110499 0.6564218 0.6747707 0.7675184 0.8534730 0.8781430 0.9422242 0.9539655 0.9708843 1.0119112 1.0169476 1.0599757 1.0746201 1.0983745 1.1176542 1.1308665 1.2060209 1.2468144 1.2761351 1.2853205 1.2873586 1.3145602 1.3216848 1.4368171 1.5375230 1.5711339 1.6665606 1.6738013 1.6957469 1.7338330 1.7608525 1.8345430 1.8703212 1.9121760 1.9437715 1.9670304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.34000 0.98000 6294 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840462 -3.3833714 -3.3816514 -3.3809818 -3.3764424 -3.3759284 -2.0033269 -2.0032913 -2.0032021 -2.0031753 -2.0031205 -2.0030358 -2.0023166 -2.0022603 -2.0021748 -2.0021233 -1.4569611 -0.4227714 -0.3805921 -0.3533733 -0.2429724 -0.2078557 0.2319778 0.2877372 0.2910371 0.3167062 0.3257189 0.3552184 0.3906643 0.4429931 0.4605445 0.4611069 0.4617225 0.4669791 0.5547446 0.6148149 0.6500291 0.6714307 0.7678859 0.8520279 0.8887278 0.9334218 0.9457784 0.9744941 1.0156478 1.0208553 1.0544896 1.0671896 1.1179220 1.1236464 1.1465623 1.2094252 1.2388877 1.2779290 1.2885751 1.2899989 1.3140699 1.3372561 1.4557511 1.5232399 1.5473061 1.6590796 1.6794539 1.7031706 1.7471113 1.7565488 1.8394962 1.8733330 1.9114595 1.9410866 1.9779431 1.9818363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.36000 0.98000 6295 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840801 -3.3830424 -3.3819835 -3.3809523 -3.3764089 -3.3759594 -2.0033157 -2.0032986 -2.0031879 -2.0031704 -2.0031013 -2.0030294 -2.0023175 -2.0022615 -2.0021699 -2.0021104 -1.4566207 -0.4253905 -0.3787842 -0.3543135 -0.2372521 -0.2108014 0.2271639 0.2822940 0.2951981 0.3189882 0.3272454 0.3544353 0.3942916 0.4392005 0.4574597 0.4590044 0.4600775 0.4648993 0.5544223 0.6165047 0.6436661 0.6678734 0.7663958 0.8498759 0.8995914 0.9276477 0.9374346 0.9761931 1.0176406 1.0243986 1.0483448 1.0700332 1.1313508 1.1408525 1.1609419 1.2121894 1.2300042 1.2793509 1.2905116 1.2936940 1.3151217 1.3551038 1.4700138 1.5100101 1.5235810 1.6530742 1.6822401 1.6989325 1.7583775 1.7632473 1.8377341 1.8620468 1.9151125 1.9468251 1.9700307 1.9925622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.38000 0.98000 6296 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841156 -3.3827022 -3.3823278 -3.3809219 -3.3763748 -3.3759914 -2.0033141 -2.0033091 -2.0031882 -2.0031684 -2.0030859 -2.0030269 -2.0023143 -2.0022704 -2.0021697 -2.0021073 -1.4562721 -0.4274313 -0.3770620 -0.3557126 -0.2316725 -0.2134895 0.2222276 0.2744707 0.3016039 0.3217793 0.3287456 0.3539317 0.3976423 0.4346023 0.4547537 0.4562877 0.4594055 0.4629932 0.5546842 0.6161274 0.6378123 0.6635916 0.7637778 0.8468430 0.9026676 0.9266473 0.9373176 0.9758103 1.0164402 1.0296080 1.0444872 1.0807155 1.1411309 1.1614467 1.1743756 1.2144325 1.2210213 1.2802052 1.2918925 1.2979773 1.3176938 1.3740356 1.4671524 1.5020628 1.5112169 1.6492043 1.6805402 1.6884694 1.7683351 1.7724533 1.8321184 1.8388482 1.9224033 1.9628563 1.9682236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 820.547 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.40000 0.98000 6297 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841520 -3.3826768 -3.3823583 -3.3808904 -3.3763400 -3.3760245 -2.0033181 -2.0033114 -2.0031863 -2.0031833 -2.0030561 -2.0030219 -2.0023188 -2.0022704 -2.0021679 -2.0020999 -1.4559212 -0.4288721 -0.3754789 -0.3575240 -0.2263780 -0.2158357 0.2176530 0.2665845 0.3077565 0.3249966 0.3300489 0.3536470 0.4005092 0.4296880 0.4522289 0.4535717 0.4588922 0.4617375 0.5548183 0.6138913 0.6328871 0.6580028 0.7606768 0.8441476 0.8948311 0.9297528 0.9469937 0.9754370 1.0175468 1.0317674 1.0474368 1.0937306 1.1496029 1.1767364 1.1892887 1.2131620 1.2165594 1.2805523 1.2931468 1.3023983 1.3226378 1.3919529 1.4492460 1.4878538 1.5237279 1.6480427 1.6681958 1.6841806 1.7714653 1.7745657 1.8188241 1.8267424 1.9322416 1.9623576 1.9880648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.42000 0.98000 6298 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841883 -3.3830267 -3.3820139 -3.3808594 -3.3763053 -3.3760574 -2.0033246 -2.0033142 -2.0031884 -2.0031827 -2.0030472 -2.0030211 -2.0023197 -2.0022731 -2.0021693 -2.0020964 -1.4555736 -0.4297024 -0.3740796 -0.3597068 -0.2215322 -0.2177419 0.2138004 0.2589152 0.3132896 0.3284805 0.3309976 0.3536064 0.4026626 0.4248141 0.4488196 0.4523913 0.4576588 0.4617544 0.5540857 0.6100334 0.6291303 0.6507871 0.7576134 0.8434674 0.8844368 0.9349299 0.9522679 0.9828978 1.0218798 1.0313805 1.0567131 1.1066538 1.1533434 1.1858524 1.2049030 1.2088171 1.2180850 1.2806023 1.2941106 1.3059713 1.3304098 1.4055399 1.4273639 1.4857954 1.5371337 1.6500635 1.6530884 1.6808848 1.7529813 1.7696534 1.8186487 1.8230682 1.9439608 1.9581647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.44000 0.98000 6299 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842240 -3.3833714 -3.3816743 -3.3808288 -3.3762711 -3.3760894 -2.0033261 -2.0033139 -2.0031799 -2.0031771 -2.0030364 -2.0030185 -2.0023074 -2.0022718 -2.0021664 -2.0020920 -1.4552346 -0.4299215 -0.3728967 -0.3622245 -0.2195347 -0.2168759 0.2109357 0.2516426 0.3180847 0.3312529 0.3321324 0.3538612 0.4039400 0.4202106 0.4450371 0.4526426 0.4561012 0.4625340 0.5519875 0.6046644 0.6263448 0.6421793 0.7551686 0.8458710 0.8755052 0.9399062 0.9499625 0.9994346 1.0281804 1.0329101 1.0686337 1.1187989 1.1499557 1.1916305 1.2084518 1.2179414 1.2193569 1.2806043 1.2942906 1.3072885 1.3414663 1.4047115 1.4152638 1.4988673 1.5482359 1.6386462 1.6559545 1.6761291 1.7240463 1.7590316 1.8210185 1.8291360 1.9480751 1.9598252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1093.564 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.46000 0.98000 6300 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842583 -3.3837048 -3.3813461 -3.3807986 -3.3762379 -3.3761207 -2.0033259 -2.0033139 -2.0031784 -2.0031769 -2.0030099 -2.0029961 -2.0023045 -2.0022716 -2.0021575 -2.0020819 -1.4549095 -0.4295392 -0.3719473 -0.3650448 -0.2205565 -0.2131339 0.2092457 0.2448942 0.3221610 0.3311815 0.3351541 0.3544301 0.4043387 0.4160191 0.4412593 0.4541458 0.4546502 0.4636000 0.5484559 0.5976695 0.6237755 0.6329997 0.7541336 0.8516231 0.8694180 0.9418443 0.9472819 1.0186423 1.0344461 1.0386730 1.0820769 1.1300161 1.1411922 1.1951236 1.2104385 1.2197526 1.2258857 1.2810851 1.2920236 1.3070779 1.3550346 1.3833912 1.4275236 1.5223021 1.5564014 1.6260040 1.6641948 1.6699755 1.6950523 1.7457432 1.8197060 1.8417283 1.9382261 1.9708592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.48000 0.98000 6301 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842912 -3.3840237 -3.3810347 -3.3807705 -3.3762067 -3.3761505 -2.0033426 -2.0033163 -2.0031822 -2.0031787 -2.0030025 -2.0029972 -2.0023033 -2.0022770 -2.0021583 -2.0020777 -1.4546029 -0.4285757 -0.3712326 -0.3681391 -0.2212485 -0.2099271 0.2088395 0.2387596 0.3255287 0.3304759 0.3376073 0.3552265 0.4040297 0.4123412 0.4376511 0.4534709 0.4566613 0.4647708 0.5438232 0.5888522 0.6203879 0.6243263 0.7554160 0.8603588 0.8666316 0.9390169 0.9476286 1.0374908 1.0411243 1.0473184 1.0962115 1.1299868 1.1403720 1.1960467 1.2116419 1.2187209 1.2275385 1.2822169 1.2874163 1.3079684 1.3557497 1.3784664 1.4455064 1.5507032 1.5618640 1.6151830 1.6582958 1.6627789 1.6841885 1.7318775 1.8186718 1.8541677 1.9244997 1.9770314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.822 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.50000 0.98000 6302 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843215 -3.3843209 -3.3807450 -3.3807438 -3.3761782 -3.3761769 -2.0033664 -2.0033158 -2.0031767 -2.0031740 -2.0029814 -2.0029572 -2.0023078 -2.0022936 -2.0021541 -2.0020756 -1.4543194 -0.4270601 -0.3714783 -0.3707375 -0.2215870 -0.2073297 0.2097445 0.2332993 0.3280372 0.3293490 0.3393793 0.3561272 0.4032936 0.4092499 0.4343119 0.4526695 0.4598737 0.4659583 0.5386199 0.5783175 0.6154415 0.6169399 0.7596545 0.8658469 0.8726457 0.9358390 0.9476334 1.0490160 1.0542007 1.0559968 1.1099691 1.1206496 1.1492287 1.1940824 1.2110074 1.2162021 1.2239811 1.2842517 1.2848152 1.3106458 1.3375440 1.3955199 1.4679052 1.5652349 1.5806823 1.6063279 1.6353194 1.6542673 1.6970849 1.7188244 1.8180330 1.8656042 1.9088606 1.9728058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.52000 0.98000 6303 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845927 -3.3843497 -3.3807197 -3.3804805 -3.3762035 -3.3761505 -2.0033944 -2.0033177 -2.0031741 -2.0031726 -2.0029899 -2.0029609 -2.0023054 -2.0022999 -2.0021581 -2.0020820 -1.4540627 -0.4250325 -0.3750339 -0.3704341 -0.2216296 -0.2053205 0.2118974 0.2285498 0.3279229 0.3293406 0.3407741 0.3569803 0.4023849 0.4067826 0.4312763 0.4523295 0.4634025 0.4670901 0.5333926 0.5666742 0.6088668 0.6109888 0.7668471 0.8679560 0.8864094 0.9338809 0.9467721 1.0563450 1.0612563 1.0677897 1.1174348 1.1208859 1.1563421 1.1892070 1.2066655 1.2136215 1.2180578 1.2844089 1.2883339 1.3147938 1.3199976 1.4132042 1.4917434 1.5669345 1.5973858 1.6078616 1.6164802 1.6502943 1.7071084 1.7132119 1.8177435 1.8747667 1.8919880 1.9573722 1.9916581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1263.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.54000 0.98000 6304 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848341 -3.3843746 -3.3806984 -3.3802453 -3.3762260 -3.3761268 -2.0034104 -2.0033189 -2.0031728 -2.0031698 -2.0029797 -2.0029406 -2.0022968 -2.0022868 -2.0021527 -2.0020730 -1.4538364 -0.4225418 -0.3787731 -0.3702848 -0.2214523 -0.2038422 0.2151361 0.2245252 0.3264135 0.3289891 0.3422502 0.3576727 0.4014798 0.4049365 0.4285534 0.4525274 0.4668935 0.4681253 0.5286363 0.5547631 0.6011947 0.6062487 0.7763748 0.8711015 0.9021272 0.9337070 0.9455304 1.0542897 1.0674471 1.0791249 1.1225116 1.1248900 1.1608314 1.1851342 1.2006244 1.2113615 1.2133695 1.2866321 1.2926189 1.3058244 1.3208221 1.4269889 1.5130439 1.5671053 1.5897098 1.6046694 1.6229163 1.6609997 1.6992337 1.7291120 1.8177124 1.8764279 1.8805659 1.9354214 1.9777773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 927.575 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.56000 0.98000 6305 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850417 -3.3843954 -3.3806803 -3.3800448 -3.3762452 -3.3761065 -2.0034090 -2.0033166 -2.0031808 -2.0031676 -2.0029854 -2.0029437 -2.0023373 -2.0023119 -2.0021613 -2.0020802 -1.4536434 -0.4196497 -0.3826566 -0.3702469 -0.2211385 -0.2028144 0.2191844 0.2212216 0.3249179 0.3270944 0.3439307 0.3581424 0.4006812 0.4036539 0.4261362 0.4532874 0.4689046 0.4701305 0.5247473 0.5433455 0.5931785 0.6024990 0.7872413 0.8744395 0.9189565 0.9357210 0.9445676 1.0449207 1.0742356 1.0883770 1.1165645 1.1338081 1.1604753 1.1864374 1.1965905 1.2084482 1.2104840 1.2888906 1.2897239 1.3028378 1.3292064 1.4330689 1.5263455 1.5672194 1.5848558 1.6008566 1.6301728 1.6740765 1.7040281 1.7440465 1.8177613 1.8642023 1.8805090 1.9118561 1.9679379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.58000 0.98000 6306 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852113 -3.3844121 -3.3806655 -3.3798782 -3.3762607 -3.3760900 -2.0033635 -2.0033230 -2.0031706 -2.0031599 -2.0029718 -2.0029324 -2.0023309 -2.0022904 -2.0021711 -2.0020781 -1.4534860 -0.4164342 -0.3866284 -0.3702781 -0.2207696 -0.2021441 0.2186251 0.2236388 0.3234536 0.3242947 0.3456126 0.3584075 0.4000350 0.4028533 0.4240292 0.4545857 0.4695295 0.4727361 0.5219770 0.5330717 0.5855791 0.5995981 0.7983040 0.8772486 0.9328871 0.9415349 0.9460828 1.0343887 1.0766879 1.0945298 1.1049644 1.1437419 1.1567082 1.1913742 1.1955537 1.2073357 1.2090902 1.2791649 1.2922379 1.3104525 1.3401324 1.4302288 1.5282165 1.5703009 1.5838141 1.6003224 1.6450961 1.6717095 1.7268595 1.7571293 1.8171966 1.8555012 1.8762922 1.8913222 1.9625822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1825.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.60000 0.98000 6307 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853408 -3.3844255 -3.3806537 -3.3797519 -3.3762729 -3.3760768 -2.0033569 -2.0033208 -2.0031619 -2.0031554 -2.0029630 -2.0029343 -2.0023207 -2.0022950 -2.0021572 -2.0020743 -1.4533663 -0.4130078 -0.3905990 -0.3703394 -0.2204206 -0.2017395 0.2167096 0.2279502 0.3207750 0.3226341 0.3470608 0.3585140 0.3995590 0.4023991 0.4222975 0.4562529 0.4698533 0.4746601 0.5203192 0.5245545 0.5790902 0.5974630 0.8083268 0.8792233 0.9364066 0.9463665 0.9612936 1.0254260 1.0668722 1.0959109 1.1001712 1.1504241 1.1557643 1.1931558 1.1963559 1.2075348 1.2098838 1.2704399 1.2943154 1.3195956 1.3526023 1.4210706 1.5217584 1.5745699 1.5860959 1.6010786 1.6660926 1.6675589 1.7495831 1.7683397 1.8129370 1.8459947 1.8736138 1.8802295 1.9591728 1.9845389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.62000 0.98000 6308 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854296 -3.3844353 -3.3806461 -3.3796685 -3.3762811 -3.3760687 -2.0033666 -2.0033337 -2.0031743 -2.0031589 -2.0029885 -2.0029429 -2.0023644 -2.0023069 -2.0021779 -2.0020768 -1.4532857 -0.4095894 -0.3943694 -0.3703992 -0.2201526 -0.2015205 0.2154485 0.2314428 0.3179886 0.3218298 0.3481096 0.3585269 0.3992513 0.4021693 0.4210334 0.4579340 0.4698860 0.4758719 0.5180925 0.5198334 0.5742931 0.5960509 0.8160379 0.8804012 0.9366448 0.9500533 0.9814921 1.0193691 1.0480166 1.0933010 1.1008209 1.1534817 1.1595970 1.1884414 1.1989645 1.2064343 1.2141072 1.2632892 1.2955860 1.3284411 1.3641990 1.4100008 1.5128285 1.5764689 1.5914602 1.6014959 1.6624648 1.6901692 1.7654912 1.7789566 1.8013596 1.8318566 1.8779449 1.8838112 1.9537626 1.9612523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.64000 0.98000 6309 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854739 -3.3844399 -3.3806423 -3.3796252 -3.3762855 -3.3760644 -2.0033656 -2.0033342 -2.0031849 -2.0031604 -2.0029891 -2.0029443 -2.0023667 -2.0022883 -2.0021821 -2.0020763 -1.4532452 -0.4068709 -0.3972597 -0.3704349 -0.2200074 -0.2014267 0.2148245 0.2334254 0.3163427 0.3214271 0.3486589 0.3585205 0.3991045 0.4020852 0.4203628 0.4590692 0.4697815 0.4764447 0.5148812 0.5195310 0.5717316 0.5953480 0.8202681 0.8809481 0.9364929 0.9522419 1.0021549 1.0158593 1.0282108 1.0899090 1.1022351 1.1561097 1.1627923 1.1843010 1.1998835 1.2067799 1.2176225 1.2591803 1.2962446 1.3347914 1.3715325 1.4022497 1.5066068 1.5770347 1.5967272 1.6004119 1.6602679 1.7070804 1.7745871 1.7875882 1.7893226 1.8183522 1.8840522 1.8977064 1.9355887 1.9524865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 892.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.28000 1.00000 6310 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3841329 -3.3840749 -3.3809426 -3.3808855 -3.3765301 -3.3758446 -2.0033264 -2.0032700 -2.0031926 -2.0031708 -2.0031594 -2.0030879 -2.0023535 -2.0023097 -2.0022039 -2.0021483 -1.4578952 -0.4119144 -0.3860040 -0.3535158 -0.2596216 -0.1985011 0.2388981 0.2774789 0.3069976 0.3132084 0.3230991 0.3605640 0.3796065 0.4486324 0.4628511 0.4708001 0.4728524 0.4737531 0.5629447 0.5991719 0.6677181 0.6818744 0.7600662 0.8575412 0.8648600 0.9468582 0.9562180 0.9720501 1.0096867 1.0220844 1.0480308 1.0852948 1.0939173 1.0999938 1.1243373 1.1966621 1.2574751 1.2725508 1.2744047 1.2830777 1.3019471 1.3202710 1.3989175 1.5563587 1.6066523 1.6609079 1.6713750 1.6794061 1.7141646 1.7741082 1.8084414 1.8607958 1.9174238 1.9257777 1.9694195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.30000 1.00000 6311 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841358 -3.3838197 -3.3812000 -3.3808860 -3.3765026 -3.3758712 -2.0033241 -2.0032819 -2.0031921 -2.0031920 -2.0031493 -2.0030629 -2.0023382 -2.0022884 -2.0021814 -2.0021330 -1.4575766 -0.4158627 -0.3841575 -0.3533747 -0.2540719 -0.2015559 0.2381452 0.2794989 0.3022991 0.3141849 0.3229381 0.3587700 0.3831889 0.4470602 0.4626906 0.4673973 0.4686993 0.4713591 0.5592260 0.6046627 0.6615200 0.6781630 0.7652776 0.8563890 0.8710548 0.9484938 0.9497741 0.9725480 1.0108702 1.0196465 1.0515740 1.0819263 1.0922543 1.1170830 1.1227097 1.2014459 1.2537632 1.2747290 1.2800169 1.2853315 1.3098571 1.3173597 1.4170436 1.5466037 1.5863797 1.6703979 1.6708884 1.6895975 1.7252479 1.7663129 1.8236441 1.8657739 1.9156897 1.9271990 1.9703589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 669.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.32000 1.00000 6312 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841665 -3.3835165 -3.3815036 -3.3808600 -3.3764717 -3.3758999 -2.0033197 -2.0032903 -2.0031896 -2.0031702 -2.0031392 -2.0030573 -2.0023207 -2.0022914 -2.0021751 -2.0021267 -1.4572337 -0.4193523 -0.3822375 -0.3538028 -0.2482792 -0.2046150 0.2350853 0.2838275 0.2955988 0.3158013 0.3238466 0.3576269 0.3868417 0.4447109 0.4617995 0.4639850 0.4653239 0.4689811 0.5569159 0.6085247 0.6546311 0.6745472 0.7683146 0.8558736 0.8804809 0.9387918 0.9441360 0.9752765 1.0150700 1.0210205 1.0478068 1.0714685 1.1091537 1.1273004 1.1349558 1.2053265 1.2468970 1.2768302 1.2849237 1.2879769 1.3166648 1.3225586 1.4358931 1.5319826 1.5611998 1.6644505 1.6786808 1.7050637 1.7410089 1.7550362 1.8360803 1.8744866 1.9079299 1.9305073 1.9769227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.245 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.34000 1.00000 6313 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842002 -3.3831951 -3.3818282 -3.3808312 -3.3764392 -3.3759305 -2.0033207 -2.0032939 -2.0031890 -2.0031708 -2.0031173 -2.0030335 -2.0023231 -2.0022949 -2.0021712 -2.0021229 -1.4568724 -0.4223301 -0.3803024 -0.3547427 -0.2424025 -0.2075705 0.2305659 0.2877420 0.2896815 0.3179734 0.3253600 0.3568449 0.3904513 0.4413161 0.4600909 0.4607167 0.4631726 0.4665571 0.5558412 0.6105239 0.6476835 0.6708281 0.7690088 0.8545616 0.8924195 0.9313328 0.9354746 0.9764075 1.0158579 1.0239217 1.0435876 1.0713031 1.1294227 1.1345203 1.1521244 1.2083770 1.2388802 1.2788299 1.2884905 1.2908047 1.3170627 1.3382603 1.4540219 1.5146869 1.5355084 1.6586819 1.6836039 1.7111315 1.7496415 1.7585135 1.8414890 1.8782019 1.9060829 1.9335613 1.9794153 1.9852716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.36000 1.00000 6314 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842353 -3.3828600 -3.3821670 -3.3808013 -3.3764055 -3.3759623 -2.0033129 -2.0033026 -2.0031883 -2.0031715 -2.0030921 -2.0030220 -2.0023230 -2.0022965 -2.0021688 -2.0021140 -1.4564989 -0.4247570 -0.3784117 -0.3561374 -0.2365954 -0.2103239 0.2254607 0.2793595 0.2962111 0.3206383 0.3271462 0.3562302 0.3938884 0.4370246 0.4574183 0.4579274 0.4622024 0.4641182 0.5556041 0.6106323 0.6411704 0.6665998 0.7679329 0.8515590 0.9025396 0.9287570 0.9291145 0.9751762 1.0136036 1.0252488 1.0435395 1.0810833 1.1431094 1.1493019 1.1684490 1.2111731 1.2300927 1.2804144 1.2904316 1.2951654 1.3190827 1.3561207 1.4670060 1.4995913 1.5114300 1.6543050 1.6861086 1.7006458 1.7579541 1.7737879 1.8397686 1.8653515 1.9112268 1.9459686 1.9710550 1.9926331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1206.151 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.38000 1.00000 6315 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842721 -3.3825177 -3.3825148 -3.3807702 -3.3763709 -3.3759947 -2.0033142 -2.0033130 -2.0031857 -2.0031852 -2.0030718 -2.0030263 -2.0023256 -2.0023047 -2.0021705 -2.0021107 -1.4561193 -0.4266061 -0.3766224 -0.3579349 -0.2310012 -0.2127895 0.2204119 0.2708648 0.3027746 0.3237285 0.3289568 0.3557046 0.3969778 0.4322430 0.4541268 0.4556324 0.4616699 0.4621180 0.5555867 0.6089998 0.6355127 0.6612975 0.7658073 0.8477111 0.9004199 0.9308484 0.9345066 0.9727734 1.0137633 1.0243255 1.0490062 1.0946683 1.1517552 1.1660687 1.1846402 1.2134013 1.2212119 1.2814469 1.2918855 1.3002696 1.3231930 1.3749904 1.4595666 1.4914531 1.5022408 1.6518380 1.6836521 1.6868989 1.7689776 1.7826094 1.8353926 1.8419254 1.9209014 1.9651569 1.9677167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.40000 1.00000 6316 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843084 -3.3828654 -3.3821726 -3.3807382 -3.3763361 -3.3760276 -2.0033209 -2.0033130 -2.0031883 -2.0031826 -2.0030525 -2.0030189 -2.0023190 -2.0022700 -2.0021676 -2.0020989 -1.4557399 -0.4278601 -0.3749856 -0.3600900 -0.2257496 -0.2148998 0.2158722 0.2625369 0.3089247 0.3271478 0.3305733 0.3553027 0.3995268 0.4273543 0.4504137 0.4540750 0.4593503 0.4625245 0.5550479 0.6058656 0.6310085 0.6544487 0.7632434 0.8450234 0.8909103 0.9353862 0.9426433 0.9755017 1.0175050 1.0241434 1.0576464 1.1086205 1.1582694 1.1783377 1.2005449 1.2135237 1.2161817 1.2821749 1.2930476 1.3052724 1.3298466 1.3926884 1.4388963 1.4797599 1.5157103 1.6518330 1.6660460 1.6861728 1.7710727 1.7818205 1.8235449 1.8325456 1.9334512 1.9634378 1.9843070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.42000 1.00000 6317 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843447 -3.3832137 -3.3818297 -3.3807075 -3.3763015 -3.3760599 -2.0033235 -2.0033135 -2.0031797 -2.0031767 -2.0030415 -2.0030161 -2.0023073 -2.0022693 -2.0021649 -2.0020947 -1.4553665 -0.4285136 -0.3735427 -0.3625628 -0.2209524 -0.2166096 0.2121676 0.2545712 0.3144077 0.3307071 0.3317598 0.3551492 0.4013267 0.4226280 0.4464412 0.4535366 0.4571447 0.4632743 0.5533682 0.6014069 0.6276264 0.6459760 0.7608514 0.8451034 0.8815141 0.9398609 0.9425361 0.9890774 1.0237658 1.0267526 1.0681708 1.1215624 1.1593775 1.1868187 1.2096838 1.2142017 1.2177547 1.2825197 1.2937637 1.3086193 1.3395562 1.4067119 1.4158464 1.4818275 1.5291104 1.6491098 1.6550306 1.6839895 1.7529683 1.7729259 1.8238401 1.8310554 1.9480166 1.9565761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.44000 1.00000 6318 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843802 -3.3835540 -3.3814961 -3.3806776 -3.3762677 -3.3760917 -2.0033285 -2.0033168 -2.0031789 -2.0031787 -2.0030310 -2.0030139 -2.0023075 -2.0022709 -2.0021654 -2.0020902 -1.4550051 -0.4285709 -0.3723220 -0.3653184 -0.2178981 -0.2166979 0.2095337 0.2471089 0.3191314 0.3323096 0.3341214 0.3553890 0.4022797 0.4182387 0.4424148 0.4541384 0.4551415 0.4642104 0.5502760 0.5956304 0.6248196 0.6363682 0.7594069 0.8486301 0.8743770 0.9384713 0.9426408 1.0081936 1.0316795 1.0326966 1.0801499 1.1331046 1.1537387 1.1923715 1.2093977 1.2189274 1.2235430 1.2829889 1.2928909 1.3094921 1.3522449 1.3929689 1.4191635 1.4982218 1.5403802 1.6342409 1.6610865 1.6803225 1.7247560 1.7596401 1.8293182 1.8341026 1.9463284 1.9628135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.46000 1.00000 6319 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844139 -3.3838802 -3.3811756 -3.3806482 -3.3762351 -3.3761223 -2.0033283 -2.0033172 -2.0031781 -2.0031771 -2.0030039 -2.0029918 -2.0023043 -2.0022702 -2.0021566 -2.0020797 -1.4546609 -0.4280460 -0.3713364 -0.3683259 -0.2187711 -0.2130456 0.2081253 0.2402528 0.3230880 0.3321241 0.3370900 0.3560926 0.4024463 0.4143201 0.4385096 0.4534193 0.4558450 0.4652397 0.5459361 0.5883455 0.6216397 0.6265980 0.7598673 0.8555830 0.8701237 0.9341443 0.9433506 1.0285078 1.0407831 1.0413817 1.0932574 1.1420903 1.1449605 1.1954941 1.2104204 1.2190747 1.2276265 1.2841709 1.2896140 1.3100371 1.3620779 1.3768930 1.4353220 1.5235150 1.5491035 1.6213522 1.6700442 1.6752212 1.6958691 1.7448061 1.8271904 1.8463741 1.9328374 1.9745992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 957.878 Mflops Seclr4(Backtransform (CPU)) : 0.030 266.569 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.48000 1.00000 6320 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844452 -3.3841895 -3.3808739 -3.3806208 -3.3762042 -3.3761509 -2.0033572 -2.0033173 -2.0031741 -2.0031734 -2.0029911 -2.0029578 -2.0022952 -2.0022672 -2.0021548 -2.0020638 -1.4543391 -0.4269633 -0.3715572 -0.3705830 -0.2192597 -0.2100223 0.2080159 0.2340750 0.3262203 0.3312654 0.3394330 0.3571626 0.4020178 0.4109717 0.4348495 0.4520607 0.4584228 0.4662814 0.5407757 0.5793295 0.6171993 0.6177409 0.7630604 0.8655962 0.8686401 0.9307541 0.9424622 1.0463309 1.0515372 1.0521223 1.1067152 1.1319414 1.1523156 1.1955800 1.2109268 1.2178960 1.2258024 1.2860984 1.2864827 1.3121792 1.3462352 1.3897283 1.4561543 1.5530530 1.5553702 1.6108446 1.6639497 1.6688361 1.6861550 1.7298740 1.8248948 1.8583333 1.9170285 1.9785773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.50000 1.00000 6321 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844749 -3.3844748 -3.3805968 -3.3805956 -3.3761774 -3.3761765 -2.0033775 -2.0033201 -2.0031747 -2.0031722 -2.0029765 -2.0029485 -2.0023070 -2.0022936 -2.0021526 -2.0020784 -1.4540442 -0.4253562 -0.3749856 -0.3700444 -0.2194187 -0.2076195 0.2091926 0.2286198 0.3283142 0.3299132 0.3412170 0.3584001 0.4012590 0.4082558 0.4315020 0.4511571 0.4615685 0.4672677 0.5353077 0.5687274 0.6104274 0.6111849 0.7692619 0.8693872 0.8782037 0.9288130 0.9406623 1.0560808 1.0619607 1.0679194 1.1186702 1.1226954 1.1592632 1.1923185 1.2088807 1.2145522 1.2204250 1.2850093 1.2896830 1.3161179 1.3277280 1.4077015 1.4797119 1.5594918 1.5839734 1.6022558 1.6398954 1.6621954 1.6997897 1.7163950 1.8228984 1.8687306 1.8996521 1.9710865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5263.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.52000 1.00000 6322 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847320 -3.3845020 -3.3805731 -3.3803468 -3.3762014 -3.3761513 -2.0034110 -2.0033220 -2.0031740 -2.0031701 -2.0029745 -2.0029428 -2.0022996 -2.0022856 -2.0021513 -2.0020746 -1.4537804 -0.4232681 -0.3785818 -0.3696909 -0.2193180 -0.2057951 0.2115461 0.2239180 0.3282855 0.3290354 0.3427642 0.3595980 0.4003891 0.4062230 0.4284965 0.4508109 0.4649496 0.4681336 0.5300149 0.5571865 0.6039034 0.6046932 0.7780581 0.8716569 0.8929556 0.9287124 0.9385247 1.0596332 1.0717284 1.0807077 1.1210469 1.1255120 1.1638953 1.1872502 1.2040051 1.2119453 1.2154490 1.2864124 1.2936837 1.3122944 1.3220464 1.4237661 1.5029640 1.5619764 1.5954050 1.6128668 1.6203699 1.6583429 1.7054729 1.7156541 1.8211321 1.8752422 1.8841108 1.9540030 1.9919543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1268.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.54000 1.00000 6323 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849574 -3.3845251 -3.3805536 -3.3801284 -3.3762220 -3.3761294 -2.0034140 -2.0033316 -2.0031712 -2.0031710 -2.0029674 -2.0029525 -2.0023147 -2.0023050 -2.0021497 -2.0020795 -1.4535511 -0.4207517 -0.3823145 -0.3694855 -0.2190397 -0.2044793 0.2148616 0.2199766 0.3265790 0.3282100 0.3443674 0.3605860 0.3995571 0.4048538 0.4258364 0.4511124 0.4682643 0.4688034 0.5253095 0.5455450 0.5960351 0.6002624 0.7885092 0.8747682 0.9093366 0.9306569 0.9365739 1.0549457 1.0798497 1.0895706 1.1226966 1.1292028 1.1646436 1.1859986 1.1992046 1.2092670 1.2124881 1.2890241 1.2923080 1.3059198 1.3304222 1.4345572 1.5217412 1.5630539 1.5896693 1.6087691 1.6321631 1.6646627 1.6997573 1.7317425 1.8194347 1.8666341 1.8825058 1.9323464 1.9801575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.56000 1.00000 6324 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851461 -3.3845443 -3.3805370 -3.3799456 -3.3762398 -3.3761104 -2.0033790 -2.0033295 -2.0031715 -2.0031628 -2.0029653 -2.0029360 -2.0023293 -2.0023059 -2.0021520 -2.0020806 -1.4533593 -0.4178722 -0.3861421 -0.3693880 -0.2186670 -0.2035842 0.2167889 0.2188036 0.3249629 0.3260972 0.3460308 0.3612988 0.3988400 0.4040531 0.4235183 0.4521152 0.4691954 0.4712320 0.5215041 0.5345839 0.5883364 0.5968675 0.7994006 0.8782646 0.9256081 0.9344718 0.9365069 1.0448590 1.0836056 1.0966024 1.1128688 1.1409335 1.1616776 1.1899320 1.1969067 1.2065600 1.2113110 1.2820498 1.2917075 1.3123611 1.3416578 1.4374827 1.5310998 1.5635013 1.5862466 1.6049031 1.6438227 1.6720282 1.7099935 1.7471868 1.8175770 1.8559601 1.8815517 1.9105914 1.9717630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2562.891 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1922.168 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 745.568 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.125 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.58000 1.00000 6325 MATRIX SIZE 675 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852960 -3.3845591 -3.3805234 -3.3797982 -3.3762533 -3.3760953 -2.0033642 -2.0033050 -2.0031612 -2.0031543 -2.0029582 -2.0029242 -2.0023268 -2.0022868 -2.0021489 -2.0020738 -1.4532077 -0.4147149 -0.3900044 -0.3693594 -0.2182809 -0.2030150 0.2143435 0.2229063 0.3232784 0.3235688 0.3475731 0.3617377 0.3982774 0.4036903 0.4215723 0.4537967 0.4692031 0.4736645 0.5187730 0.5249842 0.5815000 0.5943443 0.8094390 0.8819531 0.9304748 0.9394485 0.9494993 1.0337626 1.0756006 1.1002882 1.1081266 1.1503404 1.1599639 1.1954844 1.1957245 1.2062671 1.2099595 1.2724017 1.2942305 1.3214342 1.3551846 1.4326505 1.5294810 1.5635145 1.5873605 1.6049435 1.6597550 1.6702056 1.7338884 1.7611253 1.8145698 1.8488137 1.8776303 1.8927608 1.9668592 1.9911200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.937 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.60000 1.00000 6326 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854055 -3.3845706 -3.3805141 -3.3796937 -3.3762635 -3.3760845 -2.0033768 -2.0033065 -2.0031681 -2.0031537 -2.0029654 -2.0029403 -2.0023649 -2.0022968 -2.0021521 -2.0020809 -1.4530980 -0.4114148 -0.3937899 -0.3693657 -0.2179511 -0.2026836 0.2126149 0.2265781 0.3204540 0.3224957 0.3488051 0.3619604 0.3978771 0.4035806 0.4200652 0.4559489 0.4687401 0.4754168 0.5170795 0.5173917 0.5760881 0.5925887 0.8174152 0.8856052 0.9298616 0.9443255 0.9694701 1.0242971 1.0571947 1.0992213 1.1099127 1.1546033 1.1642367 1.1914380 1.1998170 1.2086719 1.2086961 1.2641027 1.2959137 1.3310204 1.3691928 1.4231647 1.5211817 1.5630675 1.5917592 1.6057544 1.6655293 1.6807829 1.7566984 1.7737063 1.8084137 1.8405445 1.8755483 1.8844379 1.9636299 1.9651253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.62000 1.00000 6327 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854724 -3.3845781 -3.3805083 -3.3796296 -3.3762700 -3.3760787 -2.0033662 -2.0033273 -2.0031851 -2.0031593 -2.0029853 -2.0029429 -2.0023719 -2.0022818 -2.0021892 -2.0020744 -1.4530316 -0.4083036 -0.3971844 -0.3693808 -0.2177311 -0.2025165 0.2115864 0.2291607 0.3183565 0.3218192 0.3495967 0.3620565 0.3976435 0.4035850 0.4190949 0.4580504 0.4679267 0.4764576 0.5124658 0.5162359 0.5725964 0.5915466 0.8224635 0.8885506 0.9292318 0.9477453 0.9906978 1.0181662 1.0357486 1.0960071 1.1121971 1.1584286 1.1688148 1.1864303 1.2021283 1.2077661 1.2121377 1.2581401 1.2967999 1.3393651 1.3805312 1.4138621 1.5123813 1.5626435 1.5966243 1.6057766 1.6630845 1.6986009 1.7723389 1.7854537 1.7986247 1.8292520 1.8780710 1.8902976 1.9378855 1.9606125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.36000 0.64000 1.00000 6328 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854947 -3.3845804 -3.3805072 -3.3796082 -3.3762721 -3.3760767 -2.0033675 -2.0033389 -2.0031858 -2.0031613 -2.0029881 -2.0029427 -2.0023946 -2.0022878 -2.0022083 -2.0020754 -1.4530094 -0.4066670 -0.3989142 -0.3693876 -0.2176538 -0.2024667 0.2112456 0.2300968 0.3175783 0.3215888 0.3498675 0.3620807 0.3975665 0.4035956 0.4187560 0.4590381 0.4674274 0.4767980 0.5107481 0.5159912 0.5713890 0.5912028 0.8241774 0.8897240 0.9290031 0.9489329 1.0092180 1.0161019 1.0170279 1.0943634 1.1130315 1.1602388 1.1707738 1.1837945 1.2027429 1.2077040 1.2136380 1.2559112 1.2969219 1.3426879 1.3850549 1.4097862 1.5085929 1.5624884 1.5991047 1.6051572 1.6621812 1.7063563 1.7788404 1.7919267 1.7921227 1.8223420 1.8799879 1.9030144 1.9184339 1.9590645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.32000 0.32000 0.32000 6329 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854295 -3.3839851 -3.3810838 -3.3796587 -3.3763316 -3.3760221 -2.0033482 -2.0033419 -2.0031879 -2.0031665 -2.0030113 -2.0029662 -2.0023480 -2.0023122 -2.0021479 -2.0020879 -1.4540000 -0.4066907 -0.3936400 -0.3716482 -0.2262941 -0.1992362 0.2053219 0.2268723 0.3152873 0.3416827 0.3427544 0.3632742 0.3901939 0.4211845 0.4251756 0.4480045 0.4612730 0.4753460 0.5467839 0.5676260 0.5907010 0.6141573 0.8186700 0.8457754 0.8649381 0.8860192 0.9252881 0.9608935 1.1071065 1.1343349 1.1552584 1.1792263 1.1797253 1.2016635 1.2031568 1.2306513 1.2518048 1.2845944 1.2950419 1.3369683 1.3466330 1.3694330 1.3719777 1.4511620 1.4656319 1.6314348 1.7179918 1.7368574 1.7570984 1.8274595 1.8448269 1.9109569 1.9329846 1.9725189 1.9813931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 652.180 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.34000 0.34000 0.32000 6330 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854634 -3.3842956 -3.3807836 -3.3796328 -3.3763021 -3.3760506 -2.0033689 -2.0033601 -2.0031896 -2.0031813 -2.0029988 -2.0029582 -2.0023580 -2.0023091 -2.0021724 -2.0020861 -1.4534858 -0.4073801 -0.3962191 -0.3696846 -0.2225052 -0.1996661 0.2022262 0.2181394 0.3192570 0.3422204 0.3441358 0.3676912 0.3914650 0.4169330 0.4218827 0.4432487 0.4607166 0.4759681 0.5394484 0.5667524 0.5758933 0.6085178 0.8232612 0.8424913 0.8717599 0.8863652 0.9343929 0.9702976 1.1180604 1.1438924 1.1586869 1.1710758 1.1910726 1.2039037 1.2055154 1.2295594 1.2472677 1.2889659 1.3066593 1.3454973 1.3521764 1.3707375 1.3828889 1.4644295 1.4723299 1.6190333 1.7135406 1.7583686 1.7595143 1.8234862 1.8601148 1.8804566 1.9294598 1.9534550 1.9783219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.32000 6331 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854944 -3.3845815 -3.3805067 -3.3796089 -3.3762736 -3.3760767 -2.0033736 -2.0033687 -2.0031872 -2.0031793 -2.0029760 -2.0029498 -2.0023618 -2.0023104 -2.0021688 -2.0020810 -1.4530125 -0.4077669 -0.3985784 -0.3680022 -0.2192453 -0.1998918 0.1999504 0.2102978 0.3217103 0.3407945 0.3463399 0.3739060 0.3922290 0.4130688 0.4193963 0.4390447 0.4608738 0.4765956 0.5319110 0.5609242 0.5661544 0.6020464 0.8245670 0.8418503 0.8750850 0.8949697 0.9476915 0.9779144 1.1191693 1.1529158 1.1584710 1.1739151 1.1992886 1.2043178 1.2072390 1.2274229 1.2400241 1.2837054 1.3216863 1.3533722 1.3632258 1.3692772 1.4008917 1.4786242 1.4838243 1.6118933 1.7060392 1.7639595 1.7805108 1.8193709 1.8460973 1.8737329 1.9268686 1.9309163 1.9681188 1.9921642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.38000 0.32000 6332 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855221 -3.3848407 -3.3802589 -3.3795875 -3.3762482 -3.3761006 -2.0034119 -2.0033757 -2.0031928 -2.0031826 -2.0029743 -2.0029306 -2.0023936 -2.0023534 -2.0021837 -2.0021012 -1.4525871 -0.4079084 -0.4006868 -0.3666006 -0.2166433 -0.1998203 0.1984405 0.2033994 0.3226411 0.3393455 0.3482463 0.3809982 0.3926803 0.4096369 0.4175570 0.4356206 0.4617733 0.4771961 0.5243691 0.5460507 0.5657041 0.5950587 0.8241505 0.8433755 0.8761521 0.9097789 0.9638620 0.9828599 1.1106363 1.1608529 1.1635016 1.1786150 1.2009600 1.2050116 1.2081232 1.2252526 1.2322656 1.2740552 1.3347686 1.3532601 1.3657321 1.3886115 1.4218439 1.4835974 1.5077865 1.6096880 1.6969793 1.7683305 1.7990795 1.8138522 1.8150055 1.8804321 1.9078599 1.9221945 1.9571743 1.9852483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.32000 6333 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855466 -3.3850667 -3.3800411 -3.3795687 -3.3762258 -3.3761212 -2.0034161 -2.0033822 -2.0031898 -2.0031821 -2.0029647 -2.0029268 -2.0023971 -2.0023557 -2.0021840 -2.0020986 -1.4522160 -0.4078676 -0.4025172 -0.3654677 -0.2148071 -0.1993682 0.1974928 0.1975846 0.3224401 0.3380332 0.3498330 0.3882090 0.3931837 0.4066996 0.4161492 0.4333389 0.4634498 0.4777442 0.5169626 0.5313915 0.5653435 0.5881141 0.8230493 0.8476402 0.8760674 0.9275516 0.9816814 0.9845310 1.1007398 1.1670202 1.1705307 1.1824041 1.1934413 1.2077419 1.2090921 1.2242723 1.2257205 1.2617210 1.3469629 1.3532804 1.3659208 1.4131064 1.4449976 1.4884046 1.5348917 1.6107960 1.6878328 1.7719092 1.7724028 1.8057497 1.8280805 1.8784087 1.8855565 1.9139698 1.9501113 1.9914609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.32000 6334 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855675 -3.3852562 -3.3798598 -3.3795530 -3.3762065 -3.3761389 -2.0034426 -2.0033889 -2.0031928 -2.0031821 -2.0029620 -2.0029292 -2.0024053 -2.0023817 -2.0021861 -2.0020998 -1.4519048 -0.4077123 -0.4040465 -0.3645845 -0.2137281 -0.1985629 0.1926118 0.1972282 0.3217196 0.3367001 0.3510924 0.3925512 0.3961354 0.4042669 0.4150223 0.4327941 0.4658783 0.4782193 0.5097770 0.5170021 0.5650549 0.5817906 0.8216350 0.8549161 0.8754957 0.9439337 0.9846575 1.0002797 1.0932065 1.1682470 1.1763551 1.1833131 1.1854259 1.2056529 1.2117941 1.2215170 1.2241028 1.2482032 1.3537283 1.3540792 1.3728928 1.4328404 1.4698558 1.4960676 1.5637973 1.6127420 1.6793679 1.7371817 1.7740681 1.7947098 1.8399924 1.8647223 1.8752772 1.9080900 1.9493505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 978.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.44000 0.32000 6335 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854062 -3.3797130 -3.3795399 -3.3761910 -3.3761523 -2.0034196 -2.0033918 -2.0031780 -2.0031755 -2.0029392 -2.0029172 -2.0023972 -2.0023719 -2.0021807 -2.0020893 -1.4516579 -0.4075077 -0.4052554 -0.3639284 -0.2132375 -0.1975833 0.1887883 0.1971971 0.3209866 0.3352815 0.3520385 0.3932764 0.4012597 0.4023791 0.4141748 0.4348829 0.4690328 0.4786077 0.5029266 0.5029961 0.5648353 0.5765591 0.8202447 0.8647522 0.8748132 0.9499373 0.9913830 1.0189263 1.0879529 1.1589807 1.1804628 1.1821952 1.1847563 1.2024115 1.2144265 1.2195446 1.2243237 1.2364344 1.3544954 1.3555822 1.3869265 1.4434172 1.4961504 1.5101062 1.5931219 1.6136489 1.6719046 1.7026777 1.7727368 1.7853631 1.8259906 1.8458792 1.8903317 1.9079769 1.9551586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.32000 6336 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855947 -3.3855153 -3.3796079 -3.3795305 -3.3761793 -3.3761617 -2.0033935 -2.0033903 -2.0031775 -2.0031647 -2.0029014 -2.0028730 -2.0024151 -2.0023673 -2.0021799 -2.0020578 -1.4514789 -0.4073134 -0.4061292 -0.3634779 -0.2130938 -0.1966758 0.1860405 0.1973200 0.3204934 0.3339225 0.3526880 0.3937223 0.4010151 0.4043457 0.4136645 0.4401808 0.4727702 0.4788943 0.4896457 0.4965383 0.5646827 0.5727052 0.8191227 0.8742178 0.8762706 0.9431289 1.0074429 1.0365266 1.0827873 1.1449296 1.1777298 1.1840497 1.1870064 1.1983425 1.2165764 1.2183625 1.2246875 1.2287928 1.3553065 1.3556657 1.4024232 1.4448059 1.5230702 1.5282939 1.6129797 1.6202992 1.6648548 1.6705423 1.7635943 1.7859007 1.8029009 1.8293003 1.8987580 1.9243520 1.9663459 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2574.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.32000 6337 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856019 -3.3855821 -3.3795427 -3.3795247 -3.3761732 -3.3761675 -2.0033954 -2.0033812 -2.0031809 -2.0031669 -2.0028798 -2.0028730 -2.0024118 -2.0023526 -2.0021733 -2.0020529 -1.4513705 -0.4071763 -0.4066579 -0.3632156 -0.2130913 -0.1960485 0.1843868 0.1974553 0.3202658 0.3329051 0.3530658 0.3940323 0.4002075 0.4055429 0.4134357 0.4476903 0.4767400 0.4777641 0.4790673 0.4909825 0.5645889 0.5703656 0.8184058 0.8738234 0.8877244 0.9323764 1.0241077 1.0507636 1.0761109 1.1322438 1.1743101 1.1856664 1.1887284 1.1945676 1.2173162 1.2175236 1.2248533 1.2256498 1.3556095 1.3558894 1.4166504 1.4402202 1.5443318 1.5482110 1.6114057 1.6328052 1.6518234 1.6585436 1.7554198 1.7823146 1.7912456 1.8152454 1.8992805 1.9494639 1.9802281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 672 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5057.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1685.914 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1011.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 400.781 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.50000 0.32000 6338 MATRIX SIZE 672 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856045 -3.3856043 -3.3795215 -3.3795206 -3.3761708 -3.3761690 -2.0033816 -2.0033775 -2.0031657 -2.0031655 -2.0028797 -2.0028710 -2.0024036 -2.0023411 -2.0021669 -2.0020445 -1.4513342 -0.4071271 -0.4068346 -0.3631294 -0.2131043 -0.1958255 0.1838350 0.1975129 0.3202106 0.3325232 0.3531890 0.3941466 0.3999363 0.4058144 0.4133755 0.4526779 0.4714189 0.4791253 0.4791341 0.4880739 0.5645616 0.5695861 0.8181607 0.8736859 0.8937550 0.9263455 1.0321918 1.0567757 1.0718363 1.1266756 1.1732137 1.1857696 1.1896985 1.1933453 1.2172350 1.2176704 1.2248881 1.2250939 1.3555946 1.3560920 1.4254658 1.4346452 1.5509778 1.5615538 1.6104990 1.6226360 1.6557174 1.6570290 1.7524935 1.7734008 1.7965765 1.8073008 1.8992244 1.9646913 1.9889210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 792.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.32000 6339 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849964 -3.3799918 -3.3799918 -3.3767348 -3.3756562 -2.0032343 -2.0032343 -2.0031881 -2.0031562 -2.0031562 -2.0031228 -2.0022965 -2.0022269 -2.0021812 -2.0021297 -1.4607935 -0.4071058 -0.3577337 -0.3577337 -0.3035203 -0.1843016 0.2048978 0.2933731 0.3093600 0.3093600 0.3516542 0.3801259 0.3801259 0.4555824 0.4584508 0.4968776 0.5204393 0.5204393 0.5407260 0.6260722 0.6649806 0.7205712 0.7205712 0.8006377 0.8710522 0.8818673 0.9386938 0.9640725 0.9640725 0.9778903 1.0888042 1.1150377 1.1150377 1.1674675 1.1853552 1.1853552 1.1900203 1.2209335 1.2516438 1.2516438 1.3079259 1.4234695 1.4358263 1.4358263 1.5597047 1.5804414 1.5840199 1.5997837 1.5997837 1.6737625 1.8071434 1.9242986 1.9242986 1.9770302 1.9955480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.34000 0.32000 0.34000 6340 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854412 -3.3841426 -3.3809316 -3.3796505 -3.3763162 -3.3760371 -2.0033635 -2.0033486 -2.0031910 -2.0031729 -2.0030046 -2.0029630 -2.0023417 -2.0023058 -2.0021559 -2.0020885 -1.4537422 -0.4074379 -0.3945350 -0.3707018 -0.2242978 -0.1995675 0.2043387 0.2230176 0.3173467 0.3412028 0.3434006 0.3649605 0.3911228 0.4189031 0.4231034 0.4464446 0.4608590 0.4756505 0.5422327 0.5668715 0.5822105 0.6113420 0.8224567 0.8440897 0.8675517 0.8885857 0.9320590 0.9671565 1.1112658 1.1379599 1.1586470 1.1707726 1.1863688 1.1969344 1.2071890 1.2289603 1.2522946 1.2884971 1.2935558 1.3360694 1.3494076 1.3747219 1.3796544 1.4599392 1.4743420 1.6287781 1.7094750 1.7499925 1.7581876 1.8246028 1.8502498 1.8926796 1.9250144 1.9648710 1.9764963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 621.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.36000 0.34000 0.34000 6341 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854734 -3.3844413 -3.3806424 -3.3796260 -3.3762872 -3.3760643 -2.0033704 -2.0033691 -2.0031892 -2.0031786 -2.0029870 -2.0029521 -2.0023579 -2.0023102 -2.0021708 -2.0020841 -1.4532485 -0.4079745 -0.3970074 -0.3688646 -0.2207215 -0.1999678 0.2015498 0.2147605 0.3205782 0.3410691 0.3448376 0.3703443 0.3920799 0.4149549 0.4202415 0.4419640 0.4606579 0.4762691 0.5347252 0.5637047 0.5700140 0.6052837 0.8264803 0.8410992 0.8729950 0.8929432 0.9424491 0.9758497 1.1181004 1.1458944 1.1576341 1.1713272 1.1958616 1.1994143 1.2081629 1.2263184 1.2464875 1.2853608 1.3100138 1.3454807 1.3570733 1.3757579 1.3937236 1.4754148 1.4806770 1.6190298 1.7056966 1.7596599 1.7719061 1.8209666 1.8603605 1.8640676 1.9221376 1.9455687 1.9697499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.36000 0.34000 6342 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847139 -3.3803796 -3.3796032 -3.3762599 -3.3760897 -2.0033960 -2.0033725 -2.0031924 -2.0031830 -2.0029762 -2.0029399 -2.0023902 -2.0023114 -2.0021846 -2.0020901 -1.4527993 -0.4082331 -0.3992469 -0.3673132 -0.2177220 -0.2001252 0.1995140 0.2074186 0.3222384 0.3399822 0.3466581 0.3769646 0.3925989 0.4114000 0.4181709 0.4381427 0.4611821 0.4768802 0.5271561 0.5515723 0.5670191 0.5985329 0.8271153 0.8409033 0.8764123 0.9038705 0.9564349 0.9821842 1.1135282 1.1523920 1.1621973 1.1761319 1.2004780 1.2025273 1.2074920 1.2227901 1.2394601 1.2780160 1.3242298 1.3501692 1.3716720 1.3774671 1.4128793 1.4841249 1.4976351 1.6147690 1.6987230 1.7638761 1.7928026 1.8147331 1.8289026 1.8731314 1.9168033 1.9254653 1.9627267 1.9867161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.34000 6343 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849574 -3.3801464 -3.3795831 -3.3762361 -3.3761118 -2.0034135 -2.0033796 -2.0031918 -2.0031828 -2.0029694 -2.0029381 -2.0023965 -2.0023543 -2.0021861 -2.0021006 -1.4524012 -0.4082730 -0.4012259 -0.3660403 -0.2154514 -0.1999182 0.1981403 0.2010570 0.3225343 0.3389236 0.3482829 0.3840888 0.3929425 0.4082906 0.4166684 0.4352650 0.4624662 0.4774457 0.5196727 0.5375077 0.5662901 0.5915124 0.8263771 0.8431581 0.8778392 0.9195676 0.9725080 0.9855513 1.1041646 1.1600060 1.1687771 1.1802663 1.1968926 1.2055540 1.2079983 1.2200358 1.2328784 1.2674467 1.3371098 1.3521407 1.3718051 1.3989759 1.4348722 1.4873843 1.5228788 1.6147929 1.6905776 1.7669020 1.7883122 1.8113026 1.8178452 1.8760871 1.8982472 1.9148268 1.9563565 1.9843948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.34000 6344 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855519 -3.3851652 -3.3799458 -3.3795658 -3.3762150 -3.3761309 -2.0034267 -2.0033856 -2.0031838 -2.0031814 -2.0029629 -2.0029259 -2.0024008 -2.0023534 -2.0021848 -2.0020971 -1.4520601 -0.4081568 -0.4029215 -0.3650295 -0.2139959 -0.1992833 0.1956000 0.1974226 0.3220296 0.3378778 0.3496182 0.3906878 0.3937380 0.4056859 0.4155105 0.4337822 0.4645083 0.4779419 0.5123386 0.5235502 0.5658537 0.5848031 0.8251134 0.8483362 0.8780539 0.9362726 0.9838978 0.9921581 1.0965243 1.1661466 1.1734115 1.1824878 1.1896422 1.2055032 1.2105639 1.2181802 1.2281844 1.2549839 1.3469049 1.3572523 1.3711041 1.4207726 1.4589043 1.4918594 1.5507471 1.6166665 1.6825570 1.7516330 1.7728908 1.8010940 1.8351174 1.8733992 1.8778884 1.9064719 1.9514481 1.9955258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.44000 0.42000 0.34000 6345 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855707 -3.3853351 -3.3797813 -3.3795502 -3.3761972 -3.3761464 -2.0034050 -2.0033840 -2.0031827 -2.0031747 -2.0029411 -2.0029185 -2.0023955 -2.0023611 -2.0021781 -2.0020812 -1.4517811 -0.4079467 -0.4043179 -0.3642589 -0.2132663 -0.1983274 0.1912974 0.1969960 0.3213055 0.3367063 0.3506558 0.3929363 0.3979972 0.4036623 0.4145885 0.4343972 0.4672871 0.4783466 0.5050731 0.5100927 0.5655428 0.5789456 0.8236887 0.8563697 0.8777503 0.9468278 0.9877790 1.0094548 1.0918203 1.1634140 1.1766151 1.1824753 1.1866883 1.2032679 1.2128617 1.2170782 1.2259244 1.2426378 1.3501653 1.3647936 1.3759908 1.4358018 1.4841879 1.5016399 1.5797796 1.6181130 1.6751605 1.7185067 1.7728993 1.7902121 1.8334325 1.8574453 1.8820950 1.9028184 1.9526594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.34000 6346 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854654 -3.3796565 -3.3795393 -3.3761838 -3.3761580 -2.0033986 -2.0033862 -2.0031783 -2.0031679 -2.0029138 -2.0029029 -2.0024142 -2.0023653 -2.0021808 -2.0020656 -1.4515683 -0.4076950 -0.4054092 -0.3637059 -0.2130214 -0.1973019 0.1880278 0.1968553 0.3207229 0.3354600 0.3514034 0.3934757 0.4011479 0.4031528 0.4139300 0.4378787 0.4707125 0.4785962 0.4956788 0.4996742 0.5653224 0.5743287 0.8224135 0.8665802 0.8773497 0.9441233 1.0007829 1.0269353 1.0882552 1.1510164 1.1797609 1.1814388 1.1870986 1.1996139 1.2145795 1.2172783 1.2243230 1.2330241 1.3514039 1.3658830 1.3899290 1.4411077 1.5095469 1.5183863 1.6076721 1.6186368 1.6675952 1.6863291 1.7678508 1.7859101 1.8137920 1.8396915 1.8929179 1.9126599 1.9603209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 732.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.34000 6347 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855935 -3.3855536 -3.3795714 -3.3795324 -3.3761752 -3.3761657 -2.0033970 -2.0033953 -2.0031795 -2.0031662 -2.0028963 -2.0028775 -2.0024192 -2.0023689 -2.0021800 -2.0020584 -1.4514247 -0.4074327 -0.4062051 -0.3633501 -0.2130067 -0.1964678 0.1858368 0.1968430 0.3203971 0.3343641 0.3518853 0.3938565 0.4005936 0.4048319 0.4135686 0.4441363 0.4745799 0.4783302 0.4842864 0.4932317 0.5651792 0.5711807 0.8214844 0.8761178 0.8787264 0.9340428 1.0180221 1.0423738 1.0834444 1.1377796 1.1769823 1.1834889 1.1879847 1.1957795 1.2157743 1.2173564 1.2221204 1.2286452 1.3521091 1.3658777 1.4048212 1.4388452 1.5329419 1.5379779 1.6162518 1.6327218 1.6551462 1.6630087 1.7598069 1.7897984 1.7914229 1.8236412 1.8938378 1.9365382 1.9727253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 716.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.34000 6348 MATRIX SIZE 674 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855984 -3.3855981 -3.3795286 -3.3795268 -3.3761710 -3.3761691 -2.0033973 -2.0033780 -2.0031659 -2.0031658 -2.0028798 -2.0028722 -2.0024131 -2.0023537 -2.0021725 -2.0020478 -1.4513523 -0.4071614 -0.4067346 -0.3631762 -0.2130430 -0.1960066 0.1847396 0.1968623 0.3202784 0.3337104 0.3521208 0.3940732 0.4001242 0.4055300 0.4134264 0.4509073 0.4731812 0.4783926 0.4798997 0.4884623 0.5651151 0.5695946 0.8209994 0.8764761 0.8875001 0.9245394 1.0312887 1.0523992 1.0779018 1.1287018 1.1751367 1.1841567 1.1888588 1.1937302 1.2162869 1.2175318 1.2205534 1.2277358 1.3524484 1.3658588 1.4175186 1.4323901 1.5474865 1.5552549 1.6165069 1.6278732 1.6548989 1.6558071 1.7555961 1.7751350 1.7978209 1.8100928 1.8937112 1.9581781 1.9862923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.34000 6349 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849918 -3.3849914 -3.3799974 -3.3799969 -3.3767337 -3.3756572 -2.0032376 -2.0032368 -2.0032266 -2.0031560 -2.0031554 -2.0031394 -2.0023016 -2.0022500 -2.0022263 -2.0021573 -1.4607738 -0.4075618 -0.3582729 -0.3577055 -0.3017093 -0.1853171 0.2061991 0.2927467 0.3090592 0.3091284 0.3518098 0.3798644 0.3802379 0.4553364 0.4591223 0.4967290 0.5200159 0.5201753 0.5415895 0.6267477 0.6598383 0.7195900 0.7196732 0.8021036 0.8724562 0.8832825 0.9418325 0.9627690 0.9665886 0.9795653 1.0848713 1.1124432 1.1125884 1.1665217 1.1819447 1.1857059 1.1915296 1.2235830 1.2530798 1.2533639 1.3106687 1.4170671 1.4369576 1.4400324 1.5592196 1.5857057 1.5866555 1.6012067 1.6025526 1.6775909 1.8015306 1.9118727 1.9161033 1.9819043 1.9876960 1.9956981 1.9961943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 820.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.36000 0.32000 0.36000 6350 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854411 -3.3842931 -3.3807856 -3.3796531 -3.3763001 -3.3760526 -2.0033652 -2.0033542 -2.0031912 -2.0031766 -2.0029918 -2.0029599 -2.0023430 -2.0022939 -2.0021692 -2.0020852 -1.4535038 -0.4087761 -0.3946622 -0.3698110 -0.2222974 -0.2000947 0.2036190 0.2195602 0.3191303 0.3398106 0.3443820 0.3670887 0.3919958 0.4163437 0.4217163 0.4452273 0.4605939 0.4759181 0.5375503 0.5635517 0.5770545 0.6083762 0.8257542 0.8422043 0.8677869 0.8956311 0.9400363 0.9737575 1.1106557 1.1401776 1.1581170 1.1694876 1.1905089 1.1924381 1.2096581 1.2258003 1.2538721 1.2859582 1.2966476 1.3331074 1.3494823 1.3844808 1.3928240 1.4695869 1.4834783 1.6272409 1.6993607 1.7564365 1.7671938 1.8195762 1.8556655 1.8707120 1.9184095 1.9557297 1.9663353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.34000 0.36000 6351 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854716 -3.3845795 -3.3805092 -3.3796293 -3.3762716 -3.3760790 -2.0033927 -2.0033603 -2.0031941 -2.0031804 -2.0029835 -2.0029422 -2.0023561 -2.0022949 -2.0021741 -2.0020851 -1.4530344 -0.4091422 -0.3970434 -0.3681150 -0.2189352 -0.2004744 0.2010957 0.2118344 0.3215704 0.3396579 0.3455906 0.3730671 0.3926264 0.4128422 0.4191646 0.4411063 0.4607968 0.4765150 0.5299371 0.5552192 0.5704921 0.6019829 0.8290420 0.8397786 0.8730798 0.9024801 0.9509693 0.9815905 1.1136441 1.1432144 1.1604735 1.1742242 1.1935366 1.1999966 1.2084031 1.2223570 1.2479058 1.2807929 1.3124981 1.3404641 1.3597507 1.3885903 1.4076887 1.4844415 1.4917813 1.6202723 1.6970441 1.7583011 1.7864551 1.8138535 1.8411952 1.8650843 1.9141971 1.9386277 1.9629452 1.9972696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.36000 6352 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854997 -3.3848382 -3.3802609 -3.3796075 -3.3762460 -3.3761026 -2.0034097 -2.0033560 -2.0031910 -2.0031794 -2.0029718 -2.0029374 -2.0023805 -2.0023381 -2.0021801 -2.0020991 -1.4526126 -0.4092442 -0.3991944 -0.3667049 -0.2162181 -0.2005479 0.1992314 0.2050585 0.3224896 0.3390909 0.3469914 0.3798309 0.3929207 0.4097105 0.4173720 0.4377698 0.4617456 0.4770801 0.5223630 0.5428032 0.5683899 0.5950775 0.8290971 0.8402176 0.8777570 0.9137958 0.9648253 0.9865684 1.1069321 1.1497994 1.1675145 1.1777959 1.1952622 1.2030994 1.2067130 1.2194083 1.2414115 1.2723405 1.3260464 1.3449892 1.3730599 1.3937423 1.4275594 1.4887278 1.5132972 1.6185529 1.6916809 1.7605087 1.7954937 1.8083489 1.8203360 1.8701923 1.9034179 1.9229290 1.9646663 1.9835860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.38000 0.36000 6353 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850643 -3.3800434 -3.3795893 -3.3762236 -3.3761235 -2.0034242 -2.0033769 -2.0031921 -2.0031821 -2.0029665 -2.0029376 -2.0024003 -2.0023433 -2.0021845 -2.0020970 -1.4522447 -0.4091366 -0.4010961 -0.3655677 -0.2143155 -0.2001728 0.1977786 0.1994322 0.3223177 0.3384834 0.3482520 0.3867174 0.3932089 0.4070166 0.4160803 0.4355611 0.4634347 0.4775710 0.5148736 0.5297274 0.5674417 0.5881500 0.8281106 0.8432950 0.8803165 0.9283715 0.9790022 0.9897151 1.0995469 1.1579693 1.1724540 1.1795493 1.1927718 1.2009419 1.2096130 1.2170936 1.2354216 1.2614160 1.3378095 1.3498884 1.3784715 1.4081019 1.4501990 1.4908166 1.5397732 1.6198927 1.6851039 1.7559534 1.7741268 1.8081353 1.8264261 1.8716654 1.8862358 1.9115273 1.9591425 1.9879930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.36000 6354 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852531 -3.3798608 -3.3795739 -3.3762037 -3.3761408 -2.0034110 -2.0033901 -2.0031842 -2.0031757 -2.0029416 -2.0029217 -2.0023983 -2.0023748 -2.0021833 -2.0020830 -1.4519361 -0.4088735 -0.4027374 -0.3646827 -0.2132590 -0.1993398 0.1942315 0.1973781 0.3216767 0.3377265 0.3492802 0.3920282 0.3946536 0.4048596 0.4150825 0.4349990 0.4658485 0.4779500 0.5074051 0.5169780 0.5668731 0.5817695 0.8267498 0.8493215 0.8812926 0.9411002 0.9856100 1.0007941 1.0953319 1.1630765 1.1714970 1.1804841 1.1895789 1.2010334 1.2115359 1.2153136 1.2312805 1.2494891 1.3442198 1.3608077 1.3786746 1.4243314 1.4744504 1.4955242 1.5682570 1.6217194 1.6782800 1.7302671 1.7697543 1.7970501 1.8349888 1.8671346 1.8766448 1.9041996 1.9529224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1022.543 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.42000 0.36000 6355 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855610 -3.3854034 -3.3797144 -3.3795610 -3.3761883 -3.3761541 -2.0033933 -2.0033857 -2.0031751 -2.0031677 -2.0029136 -2.0029061 -2.0023899 -2.0023693 -2.0021786 -2.0020682 -1.4516914 -0.4085011 -0.4041185 -0.3640267 -0.2128549 -0.1982601 0.1905243 0.1968629 0.3210346 0.3367760 0.3500617 0.3931510 0.3987349 0.4035781 0.4143071 0.4367650 0.4689311 0.4781340 0.4993952 0.5055536 0.5664934 0.5764282 0.8253809 0.8579299 0.8815485 0.9435324 0.9943333 1.0168186 1.0932568 1.1548311 1.1749362 1.1812752 1.1890241 1.1996692 1.2116773 1.2159439 1.2282894 1.2387971 1.3468270 1.3743901 1.3794802 1.4343193 1.4982109 1.5071616 1.5967061 1.6228066 1.6706989 1.7006446 1.7676926 1.7891532 1.8241578 1.8497182 1.8874041 1.9061891 1.9540607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.36000 6356 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855729 -3.3855130 -3.3796104 -3.3795518 -3.3761774 -3.3761641 -2.0034001 -2.0033961 -2.0031780 -2.0031676 -2.0029076 -2.0028979 -2.0024170 -2.0023736 -2.0021810 -2.0020676 -1.4515140 -0.4080497 -0.4052536 -0.3635772 -0.2128067 -0.1972419 0.1878322 0.1966138 0.3206034 0.3357838 0.3506028 0.3935901 0.4002014 0.4041387 0.4137949 0.4412409 0.4724851 0.4778153 0.4900228 0.4971066 0.5662428 0.5724539 0.8242660 0.8681112 0.8817310 0.9356710 1.0099916 1.0319162 1.0906003 1.1427791 1.1776677 1.1809146 1.1883920 1.1966672 1.2118996 1.2167462 1.2245635 1.2324529 1.3482582 1.3761155 1.3925676 1.4358540 1.5182005 1.5263985 1.6173834 1.6289994 1.6595674 1.6748400 1.7628452 1.7887942 1.8037235 1.8329165 1.8901746 1.9244620 1.9619755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3447.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 738.783 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.767 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.36000 6357 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855800 -3.3855797 -3.3795462 -3.3795452 -3.3761712 -3.3761693 -2.0033973 -2.0033865 -2.0031669 -2.0031660 -2.0028967 -2.0028767 -2.0024190 -2.0023621 -2.0021786 -2.0020501 -1.4514065 -0.4075263 -0.4061710 -0.3633156 -0.2128714 -0.1965348 0.1862094 0.1965045 0.3204015 0.3350176 0.3509212 0.3938813 0.3999388 0.4051820 0.4135414 0.4474836 0.4741779 0.4771687 0.4830236 0.4910901 0.5661115 0.5700232 0.8235549 0.8768955 0.8833007 0.9249933 1.0255550 1.0433967 1.0857824 1.1332691 1.1767606 1.1821408 1.1879956 1.1943938 1.2124673 1.2171711 1.2209176 1.2307389 1.3490805 1.3757534 1.4069003 1.4312438 1.5351155 1.5439850 1.6207936 1.6402351 1.6494928 1.6597636 1.7598515 1.7831919 1.7947981 1.8178800 1.8900121 1.9455129 1.9750769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2551.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 729.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.170 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.36000 6358 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855820 -3.3795442 -3.3795229 -3.3761712 -3.3761689 -2.0033978 -2.0033787 -2.0031660 -2.0031659 -2.0028800 -2.0028724 -2.0024134 -2.0023539 -2.0021724 -2.0020476 -1.4513705 -0.4069191 -0.4069065 -0.3632297 -0.2129079 -0.1962836 0.1856673 0.1964749 0.3203498 0.3347273 0.3510261 0.3939874 0.3997714 0.4055029 0.4134721 0.4513378 0.4709961 0.4790713 0.4815664 0.4881415 0.5660716 0.5692068 0.8233112 0.8790082 0.8865713 0.9192789 1.0327800 1.0478807 1.0824677 1.1295901 1.1765622 1.1817205 1.1884336 1.1935674 1.2126929 1.2173574 1.2197269 1.2303975 1.3493558 1.3756266 1.4158825 1.4254891 1.5428854 1.5511768 1.6260636 1.6271002 1.6543486 1.6576340 1.7609515 1.7722941 1.8032965 1.8064114 1.8899183 1.9555067 1.9862403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 665.647 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.36000 6359 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849778 -3.3849764 -3.3800137 -3.3800115 -3.3767303 -3.3756602 -2.0032483 -2.0032377 -2.0032349 -2.0031563 -2.0031539 -2.0031196 -2.0022789 -2.0022575 -2.0022063 -2.0021640 -1.4607161 -0.4078048 -0.3598102 -0.3576220 -0.2990292 -0.1864815 0.2080981 0.2918847 0.3087204 0.3089134 0.3522806 0.3786067 0.3801019 0.4551263 0.4600199 0.4963014 0.5182545 0.5186840 0.5439469 0.6272343 0.6546168 0.7180466 0.7182415 0.8057268 0.8713723 0.8870974 0.9447183 0.9586689 0.9721676 0.9835460 1.0806114 1.1099859 1.1106750 1.1648112 1.1764956 1.1869500 1.1939787 1.2264358 1.2550023 1.2562088 1.3138126 1.4100116 1.4341941 1.4432549 1.5585094 1.5933771 1.5946393 1.6039837 1.6092145 1.6832659 1.7950441 1.8947681 1.9069795 1.9743985 1.9866406 1.9895662 1.9978760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.697 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.36000 6360 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849747 -3.3800139 -3.3799902 -3.3767325 -3.3756582 -2.0032393 -2.0032374 -2.0032357 -2.0031548 -2.0031537 -2.0031094 -2.0022840 -2.0022401 -2.0022007 -2.0021566 -1.4607540 -0.4080243 -0.3585216 -0.3579452 -0.2998748 -0.1863702 0.2075331 0.2920672 0.3086668 0.3090227 0.3519686 0.3794208 0.3805313 0.4550948 0.4598359 0.4965948 0.5191431 0.5204448 0.5423773 0.6274831 0.6547058 0.7179075 0.7195199 0.8033647 0.8739081 0.8846973 0.9450864 0.9644985 0.9648689 0.9823714 1.0812734 1.1077033 1.1125384 1.1659311 1.1817306 1.1847062 1.1924431 1.2261265 1.2546971 1.2553480 1.3135077 1.4119384 1.4386758 1.4433572 1.5589191 1.5854812 1.5946717 1.6019915 1.6067213 1.6816944 1.7962830 1.9001654 1.9088207 1.9745357 1.9870021 1.9902286 1.9910393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.32000 0.38000 6361 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854291 -3.3844367 -3.3806465 -3.3796677 -3.3762829 -3.3760688 -2.0033783 -2.0033589 -2.0031945 -2.0031760 -2.0029870 -2.0029504 -2.0023450 -2.0022931 -2.0021687 -2.0020820 -1.4532887 -0.4103904 -0.3943278 -0.3689938 -0.2202997 -0.2008188 0.2031436 0.2165091 0.3205984 0.3382176 0.3452644 0.3694248 0.3927545 0.4138155 0.4207577 0.4443789 0.4605551 0.4760953 0.5328008 0.5571357 0.5759949 0.6053285 0.8285194 0.8403360 0.8669588 0.9054643 0.9484569 0.9805497 1.1071058 1.1381398 1.1566174 1.1732184 1.1844208 1.1973056 1.2091990 1.2227517 1.2560382 1.2824623 1.2993229 1.3289381 1.3486055 1.3977189 1.4078223 1.4801660 1.4931089 1.6265949 1.6901641 1.7552971 1.7808876 1.8113642 1.8479222 1.8599286 1.9117718 1.9481552 1.9591015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.34000 0.38000 6362 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854584 -3.3847096 -3.3803839 -3.3796457 -3.3762558 -3.3760938 -2.0033947 -2.0033723 -2.0031934 -2.0031801 -2.0029812 -2.0029435 -2.0023757 -2.0023267 -2.0021841 -2.0020958 -1.4528469 -0.4105353 -0.3966711 -0.3674512 -0.2171590 -0.2011774 0.2008275 0.2093755 0.3222446 0.3382651 0.3462729 0.3756851 0.3930633 0.4108000 0.4184593 0.4406891 0.4612235 0.4766376 0.5251262 0.5469767 0.5718996 0.5987042 0.8309081 0.8386701 0.8732982 0.9132408 0.9592474 0.9871492 1.1074713 1.1395770 1.1636903 1.1761001 1.1876032 1.2022764 1.2058189 1.2203542 1.2500752 1.2762865 1.3142250 1.3354285 1.3599430 1.4043044 1.4222218 1.4909831 1.5063750 1.6223051 1.6894886 1.7550491 1.7947148 1.8011478 1.8293423 1.8638062 1.9035359 1.9350917 1.9641664 1.9939108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.38000 6363 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854848 -3.3849527 -3.3801505 -3.3796254 -3.3762320 -3.3761161 -2.0034207 -2.0033787 -2.0031945 -2.0031795 -2.0029700 -2.0029390 -2.0023848 -2.0023531 -2.0021838 -2.0021002 -1.4524556 -0.4104151 -0.3988048 -0.3661903 -0.2147592 -0.2011349 0.1990302 0.2032567 0.3225428 0.3382167 0.3472912 0.3823552 0.3931776 0.4081434 0.4168566 0.4379182 0.4626241 0.4771134 0.5175146 0.5352140 0.5699937 0.5917599 0.8304631 0.8398487 0.8796498 0.9235933 0.9722741 0.9905507 1.1018386 1.1474017 1.1702575 1.1763595 1.1901983 1.1987536 1.2082963 1.2183978 1.2437195 1.2671613 1.3271747 1.3411491 1.3735882 1.4089160 1.4423155 1.4927614 1.5306891 1.6223765 1.6861151 1.7527733 1.7752985 1.8140985 1.8189649 1.8674908 1.8907126 1.9218154 1.9720031 1.9822685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.38000 6364 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855071 -3.3851604 -3.3799501 -3.3796077 -3.3762105 -3.3761350 -2.0034031 -2.0033726 -2.0031831 -2.0031726 -2.0029417 -2.0029278 -2.0023846 -2.0023610 -2.0021819 -2.0020836 -1.4521203 -0.4100788 -0.4007191 -0.3651926 -0.2132711 -0.2005472 0.1970119 0.1988373 0.3220801 0.3380513 0.3481552 0.3887277 0.3934668 0.4059256 0.4156949 0.4364468 0.4647300 0.4774692 0.5099404 0.5233875 0.5689256 0.5850210 0.8292778 0.8437665 0.8837086 0.9350571 0.9832567 0.9948194 1.0982123 1.1560238 1.1696809 1.1764807 1.1913289 1.1969536 1.2114102 1.2161147 1.2381715 1.2563681 1.3368080 1.3499439 1.3829149 1.4164775 1.4650616 1.4940819 1.5583862 1.6240395 1.6811501 1.7364737 1.7650588 1.8044783 1.8296679 1.8725408 1.8753386 1.9117361 1.9594079 1.9974089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1057.382 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.46000 0.40000 0.38000 6365 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853305 -3.3797847 -3.3795933 -3.3761931 -3.3761504 -2.0033942 -2.0033831 -2.0031821 -2.0031705 -2.0029211 -2.0029161 -2.0023763 -2.0023688 -2.0021778 -2.0020768 -1.4518461 -0.4095716 -0.4024135 -0.3644349 -0.2126228 -0.1995094 0.1933726 0.1974431 0.3214234 0.3376208 0.3488311 0.3925483 0.3954530 0.4043694 0.4147989 0.4367851 0.4674726 0.4776049 0.5022511 0.5123110 0.5682515 0.5790350 0.8278858 0.8505194 0.8857740 0.9412170 0.9894191 1.0072797 1.0973644 1.1559182 1.1677399 1.1785649 1.1915029 1.1973447 1.2117259 1.2149957 1.2337072 1.2454057 1.3413851 1.3640087 1.3858994 1.4256484 1.4886635 1.4986846 1.5868908 1.6252619 1.6744333 1.7113186 1.7631367 1.7949700 1.8294304 1.8588495 1.8818728 1.9075827 1.9514606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.38000 6366 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855397 -3.3854604 -3.3796598 -3.3795826 -3.3761798 -3.3761623 -2.0033948 -2.0033910 -2.0031762 -2.0031674 -2.0029094 -2.0028992 -2.0024004 -2.0023718 -2.0021776 -2.0020681 -1.4516369 -0.4089298 -0.4038969 -0.3638928 -0.2125047 -0.1983485 0.1902702 0.1968409 0.3208945 0.3369666 0.3493300 0.3932569 0.3984222 0.4039905 0.4141362 0.4394263 0.4706714 0.4773018 0.4943081 0.5028532 0.5678075 0.5742498 0.8266258 0.8594471 0.8868674 0.9368834 1.0012761 1.0213718 1.0967604 1.1459403 1.1725466 1.1795073 1.1904928 1.1966193 1.2101047 1.2160216 1.2292750 1.2371675 1.3438791 1.3798616 1.3860100 1.4305841 1.5067573 1.5128344 1.6124881 1.6275307 1.6643822 1.6879506 1.7618353 1.7902672 1.8159672 1.8424965 1.8878826 1.9163757 1.9520499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.010 820.760 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.38000 6367 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855493 -3.3855489 -3.3795753 -3.3795751 -3.3761712 -3.3761698 -2.0033976 -2.0033924 -2.0031741 -2.0031638 -2.0029067 -2.0028969 -2.0024191 -2.0023725 -2.0021804 -2.0020644 -1.4514957 -0.4081760 -0.4051868 -0.3635449 -0.2125968 -0.1973974 0.1881653 0.1965101 0.3205893 0.3363006 0.3496592 0.3936010 0.3991696 0.4048101 0.4137352 0.4441720 0.4731167 0.4766082 0.4874180 0.4955310 0.5675491 0.5709375 0.8257065 0.8690874 0.8879326 0.9266321 1.0165467 1.0330190 1.0934069 1.1377722 1.1750130 1.1806725 1.1881659 1.1950346 1.2095340 1.2166202 1.2238209 1.2339763 1.3453803 1.3854011 1.3953303 1.4291447 1.5200951 1.5310669 1.6214923 1.6424781 1.6512737 1.6699020 1.7616351 1.7917233 1.7964890 1.8271323 1.8882916 1.9329722 1.9610942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.38000 6368 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855538 -3.3795715 -3.3795307 -3.3761734 -3.3761670 -2.0033974 -2.0033784 -2.0031669 -2.0031660 -2.0028969 -2.0028767 -2.0024172 -2.0023553 -2.0021778 -2.0020478 -1.4514246 -0.4073244 -0.4062979 -0.3633752 -0.2126906 -0.1968719 0.1871078 0.1963608 0.3204689 0.3358809 0.3498244 0.3937869 0.3991179 0.4054366 0.4135660 0.4489905 0.4707004 0.4785010 0.4843280 0.4906321 0.5674539 0.5692357 0.8252268 0.8759971 0.8898607 0.9172522 1.0284379 1.0393312 1.0885618 1.1337564 1.1768185 1.1799039 1.1874698 1.1939064 1.2094488 1.2169573 1.2207427 1.2331803 1.3461181 1.3850051 1.4085633 1.4228629 1.5312208 1.5408859 1.6239437 1.6396765 1.6544659 1.6619331 1.7656756 1.7780126 1.7976781 1.8147661 1.8880414 1.9439029 1.9772696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.38000 6369 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849538 -3.3849509 -3.3800386 -3.3800350 -3.3767240 -3.3756647 -2.0032389 -2.0032343 -2.0032121 -2.0031461 -2.0031426 -2.0030741 -2.0022698 -2.0022409 -2.0021888 -2.0021636 -1.4606214 -0.4078276 -0.3621861 -0.3574843 -0.2956598 -0.1877602 0.2105436 0.2906765 0.3084975 0.3087346 0.3530592 0.3763626 0.3797074 0.4549150 0.4611599 0.4956148 0.5156522 0.5161083 0.5473089 0.6269326 0.6501160 0.7163425 0.7163763 0.8108303 0.8679633 0.8932728 0.9478256 0.9533576 0.9795128 0.9878737 1.0768084 1.1075885 1.1095539 1.1637547 1.1708280 1.1884337 1.1958041 1.2298314 1.2575501 1.2597426 1.3172303 1.4032624 1.4286367 1.4449057 1.5578962 1.6031305 1.6052234 1.6085731 1.6192112 1.6909278 1.7879975 1.8774044 1.8974418 1.9652042 1.9779320 1.9837056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1214.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 925.356 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.38000 6370 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849482 -3.3800411 -3.3799932 -3.3767287 -3.3756611 -2.0032409 -2.0032345 -2.0032276 -2.0031533 -2.0031464 -2.0030980 -2.0022658 -2.0022515 -2.0021971 -2.0021507 -1.4606964 -0.4082685 -0.3599104 -0.3579682 -0.2972063 -0.1875577 0.2094486 0.2911254 0.3083050 0.3089127 0.3524301 0.3780522 0.3804950 0.4549051 0.4607624 0.4961778 0.5171174 0.5193930 0.5445422 0.6280663 0.6495230 0.7158954 0.7186875 0.8066501 0.8729227 0.8885017 0.9480614 0.9597382 0.9689997 0.9881388 1.0775550 1.1033842 1.1121823 1.1642931 1.1778581 1.1858491 1.1940593 1.2288731 1.2567480 1.2577499 1.3166588 1.4056214 1.4360035 1.4465192 1.5583036 1.5889474 1.6035750 1.6065973 1.6133334 1.6877040 1.7904498 1.8840560 1.9004350 1.9655241 1.9773810 1.9847953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.32000 0.40000 6371 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854057 -3.3845725 -3.3805151 -3.3796939 -3.3762652 -3.3760862 -2.0033893 -2.0033643 -2.0031931 -2.0031757 -2.0029839 -2.0029464 -2.0023571 -2.0023080 -2.0021854 -2.0020902 -1.4531004 -0.4120126 -0.3937943 -0.3682678 -0.2183130 -0.2017352 0.2028882 0.2138668 0.3217358 0.3366313 0.3460572 0.3717625 0.3933643 0.4115029 0.4200652 0.4438830 0.4608401 0.4761257 0.5280486 0.5501436 0.5767407 0.6022801 0.8306942 0.8386321 0.8661165 0.9166919 0.9565577 0.9871082 1.1024011 1.1332640 1.1570795 1.1743734 1.1802495 1.2009434 1.2059483 1.2213825 1.2581083 1.2792822 1.3010748 1.3246237 1.3476237 1.4114487 1.4234500 1.4910075 1.5041303 1.6264472 1.6828730 1.7523683 1.7883275 1.7966038 1.8354389 1.8593692 1.9034411 1.9460295 1.9576211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.34000 0.40000 6372 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854335 -3.3848309 -3.3802667 -3.3796726 -3.3762398 -3.3761101 -2.0034063 -2.0033778 -2.0031938 -2.0031796 -2.0029781 -2.0029441 -2.0023804 -2.0023280 -2.0021927 -2.0020982 -1.4526892 -0.4118816 -0.3961595 -0.3668878 -0.2154111 -0.2020575 0.2007040 0.2073934 0.3226467 0.3369991 0.3468692 0.3780526 0.3933904 0.4089779 0.4179836 0.4406791 0.4620107 0.4765730 0.5203345 0.5399161 0.5735797 0.5955261 0.8320973 0.8378452 0.8739587 0.9244413 0.9666833 0.9916987 1.1022854 1.1367014 1.1642569 1.1749721 1.1830514 1.1997558 1.2069020 1.2199461 1.2521405 1.2722162 1.3153828 1.3314100 1.3596219 1.4196635 1.4361088 1.4963837 1.5233941 1.6243641 1.6841390 1.7490210 1.7733052 1.8053558 1.8245267 1.8633311 1.8933412 1.9339595 1.9727071 1.9902295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.36000 0.40000 6373 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854577 -3.3850568 -3.3800489 -3.3796534 -3.3762171 -3.3761307 -2.0034045 -2.0033827 -2.0031929 -2.0031746 -2.0029461 -2.0029310 -2.0023839 -2.0023528 -2.0021887 -2.0020881 -1.4523306 -0.4114788 -0.3983448 -0.3657806 -0.2133859 -0.2018433 0.1988168 0.2020717 0.3224847 0.3374236 0.3475260 0.3844051 0.3933741 0.4068108 0.4165148 0.4385042 0.4638714 0.4768989 0.5127089 0.5291788 0.5717704 0.5886404 0.8312587 0.8398006 0.8819965 0.9326631 0.9784558 0.9931986 1.1000784 1.1455980 1.1686019 1.1702060 1.1875763 1.1970595 1.2101988 1.2181876 1.2459465 1.2627241 1.3274360 1.3392121 1.3737221 1.4220721 1.4555804 1.4964048 1.5498467 1.6251639 1.6827660 1.7380719 1.7590089 1.8101797 1.8213729 1.8694848 1.8814304 1.9224832 1.9718035 1.9915912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.40000 6374 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854779 -3.3852458 -3.3798659 -3.3796373 -3.3761975 -3.3761475 -2.0033877 -2.0033747 -2.0031794 -2.0031689 -2.0029275 -2.0029204 -2.0023755 -2.0023701 -2.0021871 -2.0020846 -1.4520299 -0.4108498 -0.4003467 -0.3649236 -0.2123692 -0.2009877 0.1962154 0.1988635 0.3218796 0.3376788 0.3479769 0.3900109 0.3936934 0.4051376 0.4154366 0.4377283 0.4663278 0.4770086 0.5051721 0.5188231 0.5706330 0.5821666 0.8299435 0.8445240 0.8876813 0.9390758 0.9863998 0.9990187 1.1004281 1.1526539 1.1618477 1.1729749 1.1916995 1.1956575 1.2126477 1.2158857 1.2401782 1.2523422 1.3348547 1.3514834 1.3854714 1.4235926 1.4772436 1.4970406 1.5781269 1.6260020 1.6784587 1.7175946 1.7559304 1.8014060 1.8268550 1.8668073 1.8785392 1.9149018 1.9558696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 911.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.40000 0.40000 6375 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854941 -3.3853963 -3.3797208 -3.3796245 -3.3761821 -3.3761614 -2.0033886 -2.0033788 -2.0031766 -2.0031646 -2.0029168 -2.0029038 -2.0023838 -2.0023708 -2.0021828 -2.0020757 -1.4517914 -0.4100357 -0.4021682 -0.3642916 -0.2121206 -0.1997554 0.1929933 0.1976216 0.3212733 0.3376240 0.3482736 0.3927139 0.3956274 0.4042972 0.4146152 0.4387680 0.4691848 0.4767556 0.4978548 0.5094255 0.5698824 0.5766360 0.8285909 0.8518226 0.8910846 0.9379915 0.9936092 1.0112835 1.1016300 1.1470837 1.1649248 1.1757591 1.1931906 1.1950224 1.2113233 1.2154223 1.2349196 1.2429647 1.3387689 1.3669258 1.3919876 1.4255816 1.4986331 1.5006545 1.6052875 1.6261653 1.6702173 1.6982146 1.7564708 1.7943273 1.8231676 1.8521284 1.8857498 1.9150281 1.9471609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.40000 6376 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855065 -3.3855059 -3.3796158 -3.3796152 -3.3761715 -3.3761712 -2.0034004 -2.0033878 -2.0031742 -2.0031650 -2.0029095 -2.0028991 -2.0024047 -2.0023730 -2.0021841 -2.0020700 -1.4516186 -0.4090707 -0.4038174 -0.3638604 -0.2122314 -0.1985734 0.1904978 0.1969548 0.3208546 0.3373378 0.3484724 0.3932479 0.3975360 0.4045903 0.4140375 0.4417594 0.4715644 0.4762748 0.4915265 0.5014485 0.5693895 0.5724636 0.8274888 0.8607344 0.8933041 0.9292288 1.0060030 1.0228104 1.0998906 1.1407740 1.1693151 1.1785456 1.1903769 1.1952312 1.2089579 1.2158310 1.2284327 1.2378175 1.3411660 1.3827058 1.3941760 1.4257097 1.5077198 1.5171043 1.6191384 1.6353384 1.6598377 1.6825784 1.7595741 1.7913185 1.8098361 1.8371947 1.8879916 1.9236657 1.9493152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.40000 6377 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855729 -3.3855135 -3.3796096 -3.3795509 -3.3761768 -3.3761650 -2.0033907 -2.0033853 -2.0031666 -2.0031653 -2.0029061 -2.0028970 -2.0024052 -2.0023626 -2.0021831 -2.0020640 -1.4515139 -0.4079860 -0.4052971 -0.3636101 -0.2124011 -0.1977555 0.1889742 0.1965911 0.3206405 0.3370289 0.3485931 0.3934942 0.3980234 0.4053343 0.4137200 0.4458245 0.4704889 0.4776234 0.4877932 0.4953184 0.5690844 0.5699162 0.8267855 0.8691723 0.8956108 0.9181937 1.0191195 1.0299756 1.0948160 1.1384950 1.1725048 1.1806149 1.1871569 1.1945711 1.2077492 1.2162882 1.2230702 1.2361131 1.3425350 1.3929678 1.3990194 1.4215211 1.5166698 1.5287565 1.6185996 1.6484305 1.6540515 1.6730102 1.7654026 1.7912749 1.7935937 1.8245508 1.8879003 1.9307730 1.9636370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.40000 6378 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855159 -3.3796083 -3.3795287 -3.3761787 -3.3761629 -2.0033976 -2.0033785 -2.0031673 -2.0031666 -2.0029134 -2.0028802 -2.0024214 -2.0023583 -2.0021901 -2.0020530 -1.4514788 -0.4070564 -0.4063560 -0.3635281 -0.2124734 -0.1974661 0.1884638 0.1964737 0.3205793 0.3368986 0.3486343 0.3935786 0.3980697 0.4056395 0.4136246 0.4480739 0.4687484 0.4789039 0.4869926 0.4925264 0.5688295 0.5692125 0.8265448 0.8729870 0.8977209 0.9119386 1.0263836 1.0309039 1.0918411 1.1381089 1.1749136 1.1792482 1.1866327 1.1938883 1.2073330 1.2165118 1.2211916 1.2356034 1.3429662 1.3934430 1.4082421 1.4153552 1.5214873 1.5318699 1.6182284 1.6477519 1.6545618 1.6727080 1.7734090 1.7785860 1.7948990 1.8185703 1.8877002 1.9329975 1.9773471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.40000 6379 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849204 -3.3849159 -3.3800751 -3.3800696 -3.3767166 -3.3756716 -2.0032469 -2.0032317 -2.0032053 -2.0031504 -2.0031470 -2.0030764 -2.0022755 -2.0022398 -2.0021934 -2.0021727 -1.4604911 -0.4076264 -0.3652295 -0.3572960 -0.2917866 -0.1891190 0.2134675 0.2890377 0.3085108 0.3086027 0.3541215 0.3731637 0.3790458 0.4546477 0.4625292 0.4946350 0.5125688 0.5126700 0.5512851 0.6248045 0.6475035 0.7141728 0.7148411 0.8166852 0.8630395 0.9013165 0.9475267 0.9506231 0.9879044 0.9913404 1.0741575 1.1057343 1.1092907 1.1630891 1.1645801 1.1889980 1.1965532 1.2330527 1.2599734 1.2631514 1.3205863 1.3968930 1.4207040 1.4450890 1.5568912 1.6088786 1.6146743 1.6203243 1.6320948 1.6992778 1.7807841 1.8621616 1.8877670 1.9561652 1.9690612 1.9788389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 895.206 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.94000 0.40000 6380 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849840 -3.3849110 -3.3800776 -3.3800064 -3.3767228 -3.3756658 -2.0032446 -2.0032315 -2.0032127 -2.0031435 -2.0031409 -2.0030933 -2.0022742 -2.0022524 -2.0021961 -2.0021674 -1.4606017 -0.4082872 -0.3622216 -0.3578448 -0.2938737 -0.1888433 0.2118931 0.2898282 0.3080949 0.3088321 0.3531933 0.3757701 0.3801163 0.4547281 0.4619173 0.4954805 0.5143528 0.5171172 0.5477115 0.6277338 0.6452393 0.7137976 0.7173690 0.8113508 0.8696273 0.8947367 0.9509200 0.9537848 0.9746604 0.9944332 1.0743271 1.1001062 1.1118986 1.1630473 1.1727767 1.1873018 1.1952920 1.2319365 1.2587045 1.2610116 1.3199193 1.3992340 1.4308219 1.4477051 1.5575098 1.5963378 1.6060545 1.6199724 1.6226185 1.6955722 1.7843694 1.8674892 1.8913605 1.9569409 1.9674389 1.9799704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.40000 6381 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850060 -3.3849087 -3.3800795 -3.3799846 -3.3767253 -3.3756637 -2.0032461 -2.0032343 -2.0032113 -2.0031510 -2.0031445 -2.0031064 -2.0022751 -2.0022593 -2.0022019 -2.0021623 -1.4606388 -0.4085092 -0.3606359 -0.3585787 -0.2945992 -0.1887507 0.2113620 0.2900753 0.3079440 0.3089455 0.3528763 0.3764532 0.3806797 0.4547584 0.4616927 0.4957646 0.5149442 0.5189593 0.5461728 0.6289520 0.6441970 0.7136104 0.7184336 0.8093128 0.8726373 0.8921027 0.9509876 0.9619347 0.9634732 0.9959764 1.0744892 1.0973694 1.1134891 1.1630251 1.1789017 1.1836282 1.1941956 1.2313426 1.2582939 1.2601632 1.3197066 1.3993250 1.4328931 1.4520676 1.5581414 1.5876539 1.6039706 1.6197708 1.6209036 1.6939318 1.7858524 1.8689929 1.8934357 1.9571913 1.9665593 1.9813038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.32000 0.42000 6382 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853708 -3.3847001 -3.3803918 -3.3797305 -3.3762469 -3.3761034 -2.0033848 -2.0033678 -2.0031940 -2.0031712 -2.0029789 -2.0029492 -2.0023625 -2.0023194 -2.0021856 -2.0020870 -1.4529419 -0.4134753 -0.3932250 -0.3676490 -0.2163472 -0.2028325 0.2028247 0.2116315 0.3225596 0.3351840 0.3467676 0.3739360 0.3938131 0.4095225 0.4195558 0.4436934 0.4615274 0.4759354 0.5234031 0.5439647 0.5781304 0.5993123 0.8322596 0.8371810 0.8656230 0.9285737 0.9637090 0.9924964 1.0984228 1.1289246 1.1556397 1.1731905 1.1766868 1.2010022 1.2058166 1.2211221 1.2599482 1.2766750 1.3022825 1.3210012 1.3467671 1.4236971 1.4389326 1.4998999 1.5184921 1.6263554 1.6783845 1.7472632 1.7692315 1.7946194 1.8290912 1.8607876 1.8959289 1.9451599 1.9644779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.498 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.34000 0.42000 6383 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853966 -3.3849432 -3.3801580 -3.3797103 -3.3762233 -3.3761256 -2.0034016 -2.0033802 -2.0031945 -2.0031746 -2.0029568 -2.0029366 -2.0023826 -2.0023509 -2.0021907 -2.0020887 -1.4525638 -0.4130258 -0.3956629 -0.3664369 -0.2137213 -0.2030821 0.2006758 0.2058973 0.3228492 0.3359264 0.3473622 0.3800352 0.3936097 0.4074788 0.4176509 0.4409781 0.4632037 0.4762307 0.5157486 0.5343595 0.5754192 0.5925157 0.8327251 0.8373214 0.8749426 0.9356454 0.9728920 0.9939662 1.1003079 1.1347990 1.1611798 1.1683976 1.1814065 1.1989323 1.2090366 1.2199397 1.2541813 1.2686653 1.3161632 1.3287316 1.3590888 1.4331551 1.4480454 1.5007635 1.5425634 1.6254769 1.6818341 1.7379508 1.7521571 1.8052618 1.8197027 1.8672684 1.8868708 1.9344488 1.9805067 1.9906670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.42000 6384 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854187 -3.3851507 -3.3799565 -3.3796925 -3.3762024 -3.3761442 -2.0033838 -2.0033826 -2.0031858 -2.0031685 -2.0029300 -2.0029244 -2.0023741 -2.0023581 -2.0021870 -2.0020836 -1.4522399 -0.4122986 -0.3979526 -0.3654848 -0.2121668 -0.2026000 0.1985334 0.2015206 0.3223890 0.3367721 0.3476597 0.3858640 0.3935106 0.4058217 0.4162793 0.4393496 0.4654420 0.4763273 0.5083259 0.5248539 0.5736651 0.5857803 0.8316288 0.8400588 0.8843944 0.9406148 0.9831325 0.9937510 1.1022507 1.1439656 1.1595158 1.1655793 1.1873455 1.1975650 1.2119569 1.2181100 1.2479646 1.2590214 1.3267973 1.3391227 1.3736663 1.4326498 1.4657245 1.4995167 1.5702491 1.6254447 1.6816902 1.7201684 1.7472378 1.8062540 1.8188065 1.8703480 1.8806838 1.9252919 1.9662395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.42000 6385 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854373 -3.3853209 -3.3797924 -3.3796782 -3.3761851 -3.3761598 -2.0033928 -2.0033862 -2.0031850 -2.0031681 -2.0029232 -2.0029179 -2.0023743 -2.0023695 -2.0021833 -2.0020838 -1.4519751 -0.4113382 -0.4000925 -0.3647667 -0.2116802 -0.2014193 0.1957467 0.1991192 0.3217428 0.3374369 0.3476965 0.3905626 0.3938162 0.4047677 0.4152568 0.4391116 0.4680052 0.4761404 0.5013418 0.5159629 0.5724625 0.5796658 0.8302675 0.8454824 0.8915598 0.9407429 0.9884714 1.0016409 1.1050850 1.1461552 1.1566744 1.1695528 1.1916742 1.1959581 1.2129453 1.2156705 1.2417940 1.2493223 1.3327544 1.3535609 1.3869840 1.4290256 1.4847567 1.4994340 1.5977974 1.6239867 1.6763464 1.7043789 1.7481206 1.7994067 1.8223085 1.8606669 1.8847944 1.9200449 1.9502536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.42000 6386 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854515 -3.3854510 -3.3796671 -3.3796670 -3.3761718 -3.3761714 -2.0033921 -2.0033784 -2.0031733 -2.0031624 -2.0029162 -2.0029043 -2.0023864 -2.0023713 -2.0021829 -2.0020718 -1.4517731 -0.4101863 -0.4020828 -0.3642561 -0.2117901 -0.2000353 0.1930557 0.1979279 0.3212122 0.3378073 0.3476017 0.3926372 0.3952068 0.4046219 0.4144919 0.4404876 0.4701480 0.4758864 0.4953860 0.5080256 0.5715463 0.5747716 0.8290218 0.8530972 0.8963176 0.9336296 0.9961691 1.0127990 1.1049210 1.1420529 1.1619724 1.1741137 1.1928412 1.1946957 1.2107569 1.2152542 1.2347912 1.2425255 1.3363118 1.3696806 1.3966055 1.4248555 1.4987246 1.5046287 1.6148584 1.6284582 1.6677942 1.6929855 1.7536349 1.7941319 1.8180638 1.8477897 1.8882068 1.9198666 1.9437610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.42000 6387 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855394 -3.3854606 -3.3796589 -3.3795824 -3.3761791 -3.3761630 -2.0033995 -2.0033752 -2.0031688 -2.0031587 -2.0029082 -2.0028979 -2.0023920 -2.0023700 -2.0021808 -2.0020665 -1.4516368 -0.4088848 -0.4039193 -0.3639301 -0.2120541 -0.1989104 0.1911545 0.1972420 0.3208833 0.3379309 0.3474938 0.3930963 0.3963759 0.4052441 0.4139817 0.4431864 0.4698521 0.4769136 0.4914852 0.5013776 0.5702816 0.5720245 0.8281115 0.8615362 0.8997810 0.9224586 1.0073150 1.0209477 1.1001288 1.1421574 1.1665647 1.1786508 1.1890947 1.1951351 1.2079890 1.2156716 1.2274579 1.2395996 1.3385037 1.3853609 1.4015567 1.4200543 1.5038076 1.5159956 1.6116576 1.6465783 1.6602625 1.6861258 1.7623345 1.7911933 1.8061516 1.8353766 1.8889842 1.9199881 1.9523015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1154.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.44000 0.42000 6388 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855842 -3.3854659 -3.3796551 -3.3795382 -3.3761831 -3.3761588 -2.0033841 -2.0033775 -2.0031664 -2.0031649 -2.0029148 -2.0028899 -2.0024001 -2.0023505 -2.0021855 -2.0020556 -1.4515681 -0.4075376 -0.4055265 -0.3637716 -0.2122345 -0.1982961 0.1901888 0.1969128 0.3207374 0.3379394 0.3474318 0.3932581 0.3967248 0.4058079 0.4137302 0.4457527 0.4679129 0.4785197 0.4902558 0.4968535 0.5688520 0.5714100 0.8276370 0.8678841 0.9038727 0.9116513 1.0175841 1.0229008 1.0954872 1.1434598 1.1705462 1.1806629 1.1861260 1.1945258 1.2064461 1.2158509 1.2231744 1.2384865 1.3395189 1.3977931 1.4042890 1.4130471 1.5082441 1.5213030 1.6089167 1.6549177 1.6562643 1.6855072 1.7722031 1.7903155 1.7923501 1.8269822 1.8888688 1.9197625 1.9686689 1.9989243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.42000 6389 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848801 -3.3848707 -3.3801214 -3.3801120 -3.3767062 -3.3756805 -2.0032510 -2.0032061 -2.0032002 -2.0031538 -2.0031379 -2.0030773 -2.0022724 -2.0022422 -2.0021930 -2.0021723 -1.4603271 -0.4072007 -0.3687861 -0.3570582 -0.2875720 -0.1905226 0.2167949 0.2869145 0.3085432 0.3088421 0.3554662 0.3690849 0.3781165 0.4542614 0.4641071 0.4933885 0.5086807 0.5092171 0.5556669 0.6204278 0.6472464 0.7117329 0.7138589 0.8224903 0.8576638 0.9102876 0.9415271 0.9524602 0.9930314 0.9973497 1.0734646 1.1048927 1.1104191 1.1592334 1.1641683 1.1891640 1.1965677 1.2362961 1.2623640 1.2663397 1.3237963 1.3911305 1.4119208 1.4447969 1.5561970 1.6111457 1.6268624 1.6333379 1.6469134 1.7064859 1.7749135 1.8509875 1.8792580 1.9474962 1.9612695 1.9752295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.42000 6390 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849613 -3.3848651 -3.3801241 -3.3800297 -3.3767154 -3.3756724 -2.0032474 -2.0032231 -2.0032018 -2.0031453 -2.0031430 -2.0030911 -2.0022689 -2.0022534 -2.0021982 -2.0021689 -1.4604714 -0.4080763 -0.3652131 -0.3576565 -0.2900538 -0.1901918 0.2148008 0.2881012 0.3080879 0.3088527 0.3542443 0.3725620 0.3794313 0.4544983 0.4633016 0.4945116 0.5110773 0.5139616 0.5515422 0.6251243 0.6433266 0.7117582 0.7158611 0.8167774 0.8648504 0.9028814 0.9474940 0.9528710 0.9809854 1.0002569 1.0723847 1.0984368 1.1121722 1.1625100 1.1677385 1.1883249 1.1960851 1.2347514 1.2608879 1.2641749 1.3231840 1.3931539 1.4244105 1.4469261 1.5566479 1.6064488 1.6085263 1.6332378 1.6348652 1.7038006 1.7785727 1.8530032 1.8825073 1.9485429 1.9580182 1.9760827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.42000 6391 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850056 -3.3848605 -3.3801277 -3.3799854 -3.3767195 -3.3756686 -2.0032429 -2.0032252 -2.0032073 -2.0031443 -2.0031391 -2.0030930 -2.0022613 -2.0022515 -2.0021947 -2.0021610 -1.4605441 -0.4085198 -0.3625580 -0.3587502 -0.2913616 -0.1900234 0.2137871 0.2886641 0.3077858 0.3089743 0.3536154 0.3740200 0.3804443 0.4546409 0.4628340 0.4950871 0.5121679 0.5171970 0.5487256 0.6289669 0.6397414 0.7114086 0.7175754 0.8131980 0.8703479 0.8981813 0.9527543 0.9560781 0.9674129 1.0038344 1.0718624 1.0933342 1.1147805 1.1623321 1.1759385 1.1849153 1.1944604 1.2340397 1.2601195 1.2633925 1.3228030 1.3928728 1.4285068 1.4554544 1.5577702 1.5907221 1.6054890 1.6286470 1.6354300 1.7019176 1.7816931 1.8535941 1.8856480 1.9493787 1.9555901 1.9786643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 807.612 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.32000 0.44000 6392 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853247 -3.3848188 -3.3802761 -3.3797781 -3.3762293 -3.3761212 -2.0033862 -2.0033696 -2.0031926 -2.0031836 -2.0029640 -2.0029372 -2.0023800 -2.0023239 -2.0021925 -2.0020868 -1.4528159 -0.4146814 -0.3927147 -0.3671516 -0.2144165 -0.2040943 0.2029183 0.2098013 0.3231112 0.3339714 0.3473783 0.3757990 0.3941076 0.4079285 0.4191811 0.4437054 0.4626522 0.4754380 0.5191068 0.5390754 0.5797976 0.5965026 0.8332642 0.8360268 0.8655000 0.9405983 0.9695530 0.9952322 1.0972427 1.1260005 1.1512580 1.1675534 1.1748014 1.2009278 1.2079622 1.2209045 1.2611234 1.2748108 1.3031972 1.3182160 1.3459134 1.4334814 1.4530639 1.5058793 1.5365718 1.6254741 1.6774951 1.7386575 1.7445893 1.7935331 1.8215504 1.8662245 1.8918056 1.9451734 1.9744038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.34000 0.44000 6393 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853487 -3.3850451 -3.3800586 -3.3797590 -3.3762067 -3.3761415 -2.0033901 -2.0033810 -2.0031887 -2.0031748 -2.0029490 -2.0029295 -2.0023810 -2.0023605 -2.0021911 -2.0020850 -1.4524727 -0.4138846 -0.3952648 -0.3661094 -0.2121486 -0.2041880 0.2006906 0.2048981 0.3229240 0.3350974 0.3477204 0.3815131 0.3937441 0.4063644 0.4174151 0.4414354 0.4647308 0.4755413 0.5117709 0.5304034 0.5773165 0.5897680 0.8329789 0.8370949 0.8759688 0.9464273 0.9776646 0.9929019 1.1024538 1.1336859 1.1562607 1.1583236 1.1819035 1.1995966 1.2109484 1.2197660 1.2557494 1.2657773 1.3165423 1.3273529 1.3587071 1.4438337 1.4571470 1.5039197 1.5631729 1.6241456 1.6827471 1.7206869 1.7379026 1.8031920 1.8136845 1.8704528 1.8866172 1.9369576 1.9762869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.44000 6394 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853689 -3.3852347 -3.3798752 -3.3797422 -3.3761878 -3.3761588 -2.0033853 -2.0033789 -2.0031888 -2.0031728 -2.0029321 -2.0029226 -2.0023758 -2.0023630 -2.0021851 -2.0020848 -1.4521849 -0.4128078 -0.3976963 -0.3653102 -0.2112251 -0.2032783 0.1982708 0.2014741 0.3222985 0.3363243 0.3476587 0.3866471 0.3935876 0.4052562 0.4161143 0.4402309 0.4670648 0.4754376 0.5050084 0.5221662 0.5755300 0.5833239 0.8317471 0.8405754 0.8863511 0.9470445 0.9856290 0.9928707 1.1070842 1.1413423 1.1507580 1.1616806 1.1876581 1.1985406 1.2127471 1.2177457 1.2495582 1.2559099 1.3255452 1.3400889 1.3734707 1.4402250 1.4718895 1.5015742 1.5904753 1.6213358 1.6819098 1.7067221 1.7381068 1.8034932 1.8150166 1.8664041 1.8868041 1.9291877 1.9597343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.44000 6395 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853852 -3.3853849 -3.3797301 -3.3797294 -3.3761724 -3.3761721 -2.0033893 -2.0033809 -2.0031788 -2.0031660 -2.0029214 -2.0029172 -2.0023770 -2.0023708 -2.0021828 -2.0020730 -1.4519567 -0.4114971 -0.4000045 -0.3647257 -0.2112914 -0.2017500 0.1956507 0.1995291 0.3216702 0.3374025 0.3472922 0.3904408 0.3937906 0.4048464 0.4151325 0.4402848 0.4689577 0.4753966 0.4992894 0.5146369 0.5739775 0.5779446 0.8304256 0.8465440 0.8944562 0.9410278 0.9889562 1.0027040 1.1083917 1.1416812 1.1539257 1.1677115 1.1914250 1.1963521 1.2129332 1.2153620 1.2422077 1.2478867 1.3307116 1.3559218 1.3877879 1.4324394 1.4866958 1.5006605 1.6093621 1.6222141 1.6752372 1.6993909 1.7448385 1.7984581 1.8184013 1.8571059 1.8889431 1.9223856 1.9468312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.040 206.399 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.44000 6396 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854945 -3.3853969 -3.3797201 -3.3796252 -3.3761823 -3.3761613 -2.0033981 -2.0033739 -2.0031758 -2.0031666 -2.0029182 -2.0029137 -2.0023920 -2.0023718 -2.0021852 -2.0020724 -1.4517913 -0.4100018 -0.4021794 -0.3643298 -0.2116714 -0.2003053 0.1935074 0.1983920 0.3212137 0.3382262 0.3468026 0.3922065 0.3944958 0.4052305 0.4144030 0.4415656 0.4689836 0.4763367 0.4953400 0.5080321 0.5716917 0.5749808 0.8293365 0.8541562 0.8998745 0.9304383 0.9962028 1.0116154 1.1039155 1.1442431 1.1596364 1.1740538 1.1911351 1.1951531 1.2099758 1.2148985 1.2335187 1.2434487 1.3338846 1.3724573 1.3993493 1.4236818 1.4938411 1.5049415 1.6043595 1.6411767 1.6677895 1.6967961 1.7560148 1.7936969 1.8148496 1.8463108 1.8899933 1.9145686 1.9470721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.44000 6397 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855607 -3.3854039 -3.3797143 -3.3795601 -3.3761878 -3.3761547 -2.0033792 -2.0033742 -2.0031687 -2.0031609 -2.0029084 -2.0029072 -2.0023914 -2.0023610 -2.0021841 -2.0020638 -1.4516912 -0.4084003 -0.4041742 -0.3641013 -0.2119977 -0.1993311 0.1921706 0.1977505 0.3209580 0.3387463 0.3463975 0.3926918 0.3951083 0.4059296 0.4139397 0.4434324 0.4673526 0.4779173 0.4937431 0.5028164 0.5693474 0.5740727 0.8286398 0.8614741 0.9031781 0.9199601 1.0051606 1.0157191 1.0985118 1.1479160 1.1653145 1.1794639 1.1871836 1.1954407 1.2069001 1.2152053 1.2268440 1.2414200 1.3356787 1.3881730 1.4065947 1.4142706 1.4954133 1.5106341 1.5989448 1.6537137 1.6628716 1.6986347 1.7686258 1.7898033 1.8053022 1.8374992 1.8906072 1.9085837 1.9582919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 827.431 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.44000 6398 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855834 -3.3854063 -3.3797124 -3.3795380 -3.3761896 -3.3761528 -2.0033769 -2.0033702 -2.0031683 -2.0031640 -2.0029154 -2.0028995 -2.0023965 -2.0023538 -2.0021862 -2.0020586 -1.4516576 -0.4072584 -0.4054450 -0.3640268 -0.2121203 -0.1989912 0.1917206 0.1975391 0.3208773 0.3389247 0.3462397 0.3927993 0.3952852 0.4062493 0.4137780 0.4443976 0.4663548 0.4786289 0.4937403 0.5004745 0.5684692 0.5738474 0.8284015 0.8648201 0.9046562 0.9149831 1.0108239 1.0149920 1.0963265 1.1493494 1.1684218 1.1815440 1.1848770 1.1950924 1.2056288 1.2153224 1.2243357 1.2408261 1.3362677 1.3997318 1.4047847 1.4092929 1.4961365 1.5123306 1.5971436 1.6554885 1.6630068 1.7006379 1.7763971 1.7881611 1.7980085 1.8337801 1.8909193 1.9064881 1.9694497 1.9876847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.44000 6399 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848298 -3.3848166 -3.3801775 -3.3801645 -3.3766945 -3.3756914 -2.0032644 -2.0032214 -2.0032059 -2.0031590 -2.0031411 -2.0030780 -2.0023008 -2.0022698 -2.0021973 -2.0021732 -1.4601319 -0.4065555 -0.3727242 -0.3567752 -0.2831506 -0.1919356 0.2204337 0.2843429 0.3085649 0.3095074 0.3570687 0.3642319 0.3769145 0.4537166 0.4658100 0.4918691 0.5044545 0.5056844 0.5603232 0.6146293 0.6484957 0.7091338 0.7136559 0.8270126 0.8533252 0.9179658 0.9355546 0.9543477 0.9922861 1.0080487 1.0747675 1.1059673 1.1129434 1.1548566 1.1660823 1.1884843 1.1957811 1.2397298 1.2647866 1.2686659 1.3265985 1.3862567 1.4027616 1.4442284 1.5552934 1.6120702 1.6390644 1.6448510 1.6628906 1.7093675 1.7737269 1.8451175 1.8727312 1.9395883 1.9548229 1.9728566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.44000 6400 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849301 -3.3848110 -3.3801804 -3.3800625 -3.3767055 -3.3756814 -2.0032515 -2.0032306 -2.0032027 -2.0031508 -2.0031446 -2.0030762 -2.0022779 -2.0022610 -2.0021922 -2.0021676 -1.4603074 -0.4076357 -0.3687274 -0.3574151 -0.2859051 -0.1915670 0.2180931 0.2859213 0.3082111 0.3091138 0.3555699 0.3684887 0.3784598 0.4541527 0.4648791 0.4932721 0.5074333 0.5103092 0.5557983 0.6201170 0.6439370 0.7097605 0.7145632 0.8221539 0.8596383 0.9119552 0.9411726 0.9532954 0.9870497 1.0056316 1.0724839 1.0989023 1.1133980 1.1603943 1.1656725 1.1885621 1.1964343 1.2376755 1.2630416 1.2671345 1.3263205 1.3875077 1.4173045 1.4452267 1.5555991 1.6103910 1.6177190 1.6464360 1.6483956 1.7106376 1.7745393 1.8426939 1.8750763 1.9402592 1.9501812 1.9731975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.44000 6401 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849952 -3.3848030 -3.3801858 -3.3799971 -3.3767119 -3.3756754 -2.0032477 -2.0032266 -2.0032029 -2.0031466 -2.0031389 -2.0030909 -2.0022767 -2.0022537 -2.0021995 -2.0021563 -1.4604139 -0.4082964 -0.3653687 -0.3586462 -0.2876580 -0.1913401 0.2166564 0.2868457 0.3078529 0.3090805 0.3546315 0.3707552 0.3798164 0.4544799 0.4641794 0.4941301 0.5089666 0.5143683 0.5520174 0.6258499 0.6385131 0.7093554 0.7164216 0.8176626 0.8666741 0.9063413 0.9481889 0.9540200 0.9736328 1.0103534 1.0704335 1.0918870 1.1162782 1.1621645 1.1714489 1.1864779 1.1947263 1.2364842 1.2617086 1.2666652 1.3257347 1.3866099 1.4237952 1.4555843 1.5568030 1.5975910 1.6074311 1.6381070 1.6500610 1.7103866 1.7783776 1.8403736 1.8780724 1.9409035 1.9458204 1.9768305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.44000 6402 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3848007 -3.3801873 -3.3799744 -3.3767139 -3.3756734 -2.0032420 -2.0032247 -2.0032075 -2.0031452 -2.0031289 -2.0030763 -2.0022728 -2.0022483 -2.0021855 -2.0021605 -1.4604496 -0.4085186 -0.3636636 -0.3596211 -0.2882605 -0.1912633 0.2161727 0.2871457 0.3077197 0.3090937 0.3543152 0.3714342 0.3803721 0.4546053 0.4639168 0.4944269 0.5094818 0.5160060 0.5504586 0.6303228 0.6340950 0.7092281 0.7171512 0.8159375 0.8697916 0.9039726 0.9511928 0.9607715 0.9615015 1.0125960 1.0695728 1.0893055 1.1174693 1.1621563 1.1776484 1.1828972 1.1935344 1.2362953 1.2613586 1.2666562 1.3255521 1.3862409 1.4245066 1.4625577 1.5574500 1.5890150 1.6058022 1.6352757 1.6510777 1.7100895 1.7803084 1.8395702 1.8791367 1.9425309 1.9436469 1.9783284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.32000 0.46000 6403 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852669 -3.3849284 -3.3801688 -3.3798354 -3.3762109 -3.3761386 -2.0033755 -2.0033642 -2.0031874 -2.0031781 -2.0029538 -2.0029382 -2.0023654 -2.0023403 -2.0021884 -2.0020923 -1.4527244 -0.4155747 -0.3923189 -0.3667874 -0.2125428 -0.2054938 0.2031238 0.2083874 0.3234486 0.3330608 0.3478566 0.3772323 0.3942801 0.4067609 0.4189210 0.4438121 0.4641154 0.4746260 0.5155557 0.5356107 0.5815471 0.5939651 0.8338433 0.8351894 0.8656095 0.9521417 0.9740333 0.9941475 1.1000364 1.1244308 1.1463796 1.1567540 1.1760466 1.2020743 1.2099928 1.2209081 1.2617721 1.2736280 1.3039425 1.3163837 1.3454295 1.4404896 1.4646923 1.5092600 1.5568455 1.6225891 1.6806307 1.7196063 1.7300645 1.7915213 1.8143491 1.8707306 1.8920035 1.9476943 1.9791149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.34000 0.46000 6404 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852893 -3.3851367 -3.3799679 -3.3798176 -3.3761905 -3.3761576 -2.0033813 -2.0033685 -2.0031890 -2.0031766 -2.0029409 -2.0029224 -2.0023649 -2.0023527 -2.0021869 -2.0020881 -1.4524174 -0.4144130 -0.3950105 -0.3659129 -0.2108393 -0.2052244 0.2007072 0.2044025 0.3229314 0.3345557 0.3479147 0.3823963 0.3938199 0.4056909 0.4172635 0.4418953 0.4662866 0.4746128 0.5089461 0.5279963 0.5790756 0.5874887 0.8330671 0.8371229 0.8767562 0.9560542 0.9809221 0.9888035 1.1076036 1.1325492 1.1479571 1.1527252 1.1827751 1.2008486 1.2119199 1.2198017 1.2570558 1.2633586 1.3163979 1.3270257 1.3584541 1.4510261 1.4629938 1.5056597 1.5834498 1.6185983 1.6858079 1.7062444 1.7275675 1.8012802 1.8090602 1.8696798 1.8909630 1.9405888 1.9700270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.009 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.36000 0.46000 6405 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853073 -3.3853070 -3.3798034 -3.3798028 -3.3761736 -3.3761725 -2.0033822 -2.0033784 -2.0031864 -2.0031673 -2.0029224 -2.0029207 -2.0023673 -2.0023625 -2.0021807 -2.0020842 -1.4521664 -0.4129746 -0.3976079 -0.3652607 -0.2107535 -0.2036801 0.1981713 0.2017595 0.3222356 0.3361394 0.3475022 0.3867248 0.3936167 0.4051591 0.4160126 0.4409423 0.4679641 0.4747842 0.5033858 0.5210018 0.5767761 0.5818714 0.8318009 0.8412783 0.8874602 0.9511914 0.9850681 0.9924969 1.1104063 1.1387424 1.1468776 1.1598603 1.1878091 1.1989131 1.2128337 1.2177324 1.2508965 1.2535462 1.3241448 1.3416605 1.3733868 1.4444273 1.4738144 1.5021444 1.6029471 1.6169105 1.6819040 1.7017918 1.7343705 1.8024377 1.8121323 1.8637437 1.8910922 1.9304422 1.9562932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 885.033 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.38000 0.46000 6406 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853211 -3.3797924 -3.3796782 -3.3761847 -3.3761603 -2.0033895 -2.0033809 -2.0031825 -2.0031690 -2.0029223 -2.0029166 -2.0023776 -2.0023706 -2.0021830 -2.0020771 -1.4519750 -0.4113128 -0.4000970 -0.3648019 -0.2112804 -0.2018981 0.1959000 0.2000961 0.3216497 0.3376289 0.3467463 0.3896886 0.3936746 0.4053300 0.4150477 0.4410085 0.4680796 0.4757892 0.4994184 0.5147632 0.5736288 0.5785513 0.8305860 0.8475626 0.8955799 0.9407872 0.9880115 1.0018387 1.1062374 1.1442779 1.1528194 1.1679664 1.1905693 1.1962588 1.2125601 1.2148369 1.2410703 1.2483060 1.3286303 1.3584631 1.3881356 1.4333240 1.4832756 1.5001187 1.5972034 1.6348508 1.6746639 1.7034811 1.7474751 1.7983392 1.8161119 1.8558022 1.8904457 1.9171021 1.9500066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 899.899 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.54000 0.40000 0.46000 6407 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855257 -3.3853305 -3.3797847 -3.3795937 -3.3761923 -3.3761512 -2.0033970 -2.0033775 -2.0031730 -2.0031640 -2.0029245 -2.0029195 -2.0023912 -2.0023728 -2.0021892 -2.0020692 -1.4518459 -0.4094993 -0.4024403 -0.3645113 -0.2117955 -0.2005297 0.1942855 0.1990573 0.3212617 0.3389026 0.3458664 0.3911675 0.3939071 0.4060282 0.4143333 0.4418531 0.4667674 0.4773107 0.4975160 0.5095108 0.5703875 0.5772213 0.8296867 0.8547234 0.9000949 0.9302190 0.9940138 1.0074719 1.1004504 1.1501861 1.1600073 1.1754245 1.1890918 1.1954838 1.2090148 1.2142896 1.2323183 1.2452366 1.3313674 1.3754674 1.4000295 1.4218199 1.4848830 1.5019928 1.5892823 1.6497654 1.6689158 1.7093738 1.7624305 1.7933347 1.8139210 1.8481816 1.8902114 1.9048836 1.9530828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.080 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.42000 0.46000 6408 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855704 -3.3853352 -3.3797808 -3.3795500 -3.3761962 -3.3761468 -2.0033834 -2.0033688 -2.0031681 -2.0031639 -2.0029220 -2.0029149 -2.0023962 -2.0023619 -2.0021869 -2.0020675 -1.4517809 -0.4077674 -0.4044300 -0.3643708 -0.2120883 -0.1998049 0.1934624 0.1985423 0.3210758 0.3397255 0.3452076 0.3916778 0.3940913 0.4066428 0.4139235 0.4427352 0.4654501 0.4783143 0.4973857 0.5060044 0.5685343 0.5767120 0.8292161 0.8601103 0.9011210 0.9239471 0.9999423 1.0083802 1.0970432 1.1539119 1.1653068 1.1811056 1.1853669 1.1959186 1.2057450 1.2143236 1.2270589 1.2437566 1.3326533 1.3912205 1.4032458 1.4133168 1.4834048 1.5040050 1.5851142 1.6554674 1.6672999 1.7154374 1.7743723 1.7894338 1.8077221 1.8430798 1.8919747 1.8966566 1.9630076 1.9852750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.46000 6409 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847707 -3.3847531 -3.3802443 -3.3802260 -3.3766807 -3.3757042 -2.0032907 -2.0032249 -2.0032114 -2.0031798 -2.0031411 -2.0030830 -2.0023036 -2.0022837 -2.0022034 -2.0021755 -1.4599086 -0.4057032 -0.3769314 -0.3564511 -0.2786338 -0.1933223 0.2242784 0.2813709 0.3086868 0.3104828 0.3587564 0.3589219 0.3754558 0.4529762 0.4675115 0.4900733 0.5003011 0.5020324 0.5651752 0.6083677 0.6501882 0.7064707 0.7144396 0.8282643 0.8522299 0.9203035 0.9297516 0.9600610 0.9888471 1.0199927 1.0773152 1.1091422 1.1168021 1.1521971 1.1688272 1.1871297 1.1940719 1.2427899 1.2667754 1.2700077 1.3286653 1.3827573 1.3936924 1.4433876 1.5542239 1.6109477 1.6501834 1.6532202 1.6793289 1.7057663 1.7800770 1.8446590 1.8695349 1.9325640 1.9501695 1.9716925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.46000 6410 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848902 -3.3847477 -3.3802461 -3.3801050 -3.3766933 -3.3756924 -2.0032662 -2.0032296 -2.0032004 -2.0031625 -2.0031377 -2.0030816 -2.0022818 -2.0022687 -2.0021936 -2.0021682 -1.4601123 -0.4069704 -0.3726340 -0.3571269 -0.2815610 -0.1929331 0.2216781 0.2833166 0.3083613 0.3097511 0.3571517 0.3636557 0.3772153 0.4536388 0.4665624 0.4917592 0.5035497 0.5064856 0.5603561 0.6139715 0.6457688 0.7076731 0.7139586 0.8263792 0.8553256 0.9194508 0.9350662 0.9538001 0.9903839 1.0123834 1.0745745 1.1019856 1.1157347 1.1564287 1.1671620 1.1876054 1.1962328 1.2406567 1.2648507 1.2694347 1.3289588 1.3826041 1.4097789 1.4431596 1.5543468 1.6107103 1.6285454 1.6590310 1.6619647 1.7128684 1.7754304 1.8378026 1.8702841 1.9324887 1.9440498 1.9713915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.46000 6411 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849758 -3.3847377 -3.3802533 -3.3800189 -3.3767025 -3.3756844 -2.0032648 -2.0032347 -2.0032099 -2.0031543 -2.0031434 -2.0030970 -2.0022904 -2.0022727 -2.0022033 -2.0021691 -1.4602501 -0.4078391 -0.3687685 -0.3584292 -0.2836391 -0.1926645 0.2198909 0.2846119 0.3080737 0.3093870 0.3559164 0.3666903 0.3788458 0.4541975 0.4656881 0.4929019 0.5054605 0.5108711 0.5558386 0.6201188 0.6400145 0.7074251 0.7153496 0.8219636 0.8625789 0.9154471 0.9417485 0.9520810 0.9810161 1.0147309 1.0710110 1.0936566 1.1182603 1.1615278 1.1679792 1.1863346 1.1951197 1.2388931 1.2629991 1.2692143 1.3282901 1.3809618 1.4190504 1.4529843 1.5553425 1.6058815 1.6094879 1.6482147 1.6636505 1.7173471 1.7767513 1.8315022 1.8722669 1.9309333 1.9388605 1.9757704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1104.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.92000 0.46000 6412 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850192 -3.3847330 -3.3802567 -3.3799746 -3.3767063 -3.3756803 -2.0032509 -2.0032310 -2.0032036 -2.0031488 -2.0031292 -2.0030896 -2.0022859 -2.0022615 -2.0021962 -2.0021648 -1.4603196 -0.4082800 -0.3659074 -0.3599601 -0.2847197 -0.1925272 0.2189832 0.2852514 0.3078971 0.3092564 0.3552874 0.3680825 0.3798661 0.4545365 0.4651601 0.4934879 0.5064258 0.5136624 0.5529311 0.6266390 0.6335430 0.7072409 0.7163981 0.8189876 0.8681589 0.9119484 0.9461299 0.9565667 0.9680027 1.0192191 1.0681483 1.0889225 1.1201665 1.1625667 1.1746128 1.1836256 1.1926676 1.2382856 1.2622474 1.2696147 1.3278805 1.3800208 1.4203262 1.4660777 1.5560529 1.5917832 1.6066096 1.6416469 1.6660985 1.7186528 1.7800188 1.8282501 1.8726059 1.9310967 1.9365599 1.9788102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.32000 0.48000 6413 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851984 -3.3850287 -3.3800709 -3.3799038 -3.3761931 -3.3761567 -2.0033826 -2.0033769 -2.0031946 -2.0031752 -2.0029523 -2.0029263 -2.0023576 -2.0023493 -2.0021893 -2.0020951 -1.4526689 -0.4161222 -0.3920699 -0.3665653 -0.2107820 -0.2069723 0.2033538 0.2074448 0.3236244 0.3324982 0.3481628 0.3781378 0.3943558 0.4060432 0.4187626 0.4439115 0.4655776 0.4736514 0.5131960 0.5335616 0.5830947 0.5919470 0.8341478 0.8346533 0.8657676 0.9618746 0.9775867 0.9895498 1.1060019 1.1231622 1.1426063 1.1465046 1.1771317 1.2029401 1.2109942 1.2209031 1.2618640 1.2729867 1.3043910 1.3152701 1.3451581 1.4446635 1.4725754 1.5106284 1.5766479 1.6162127 1.6869951 1.7030549 1.7184765 1.7898428 1.8096921 1.8721497 1.8943937 1.9521646 1.9767268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.34000 0.48000 6414 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852185 -3.3852182 -3.3798877 -3.3798872 -3.3761743 -3.3761739 -2.0033780 -2.0033690 -2.0031869 -2.0031703 -2.0029315 -2.0029197 -2.0023653 -2.0023503 -2.0021903 -2.0020876 -1.4523988 -0.4145882 -0.3949233 -0.3658524 -0.2101966 -0.2057849 0.2007177 0.2043883 0.3229066 0.3343333 0.3479212 0.3826205 0.3938473 0.4054885 0.4171843 0.4422346 0.4670958 0.4740380 0.5077387 0.5270577 0.5800331 0.5863364 0.8331423 0.8373464 0.8771000 0.9623940 0.9825983 0.9841502 1.1110557 1.1313838 1.1433476 1.1510038 1.1829155 1.2011919 1.2121860 1.2196808 1.2579440 1.2617449 1.3158373 1.3275242 1.3582934 1.4541533 1.4652954 1.5059721 1.5957855 1.6127942 1.6875079 1.7008617 1.7229702 1.8003314 1.8069264 1.8685072 1.8939098 1.9420479 1.9668014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.36000 0.48000 6415 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853687 -3.3852342 -3.3798750 -3.3797428 -3.3761880 -3.3761588 -2.0033863 -2.0033727 -2.0031854 -2.0031696 -2.0029259 -2.0029201 -2.0023739 -2.0023694 -2.0021898 -2.0020820 -1.4521848 -0.4127900 -0.3976975 -0.3653383 -0.2109244 -0.2036305 0.1982896 0.2022977 0.3221994 0.3362535 0.3471723 0.3861155 0.3935957 0.4055191 0.4159588 0.4413562 0.4672216 0.4751870 0.5037534 0.5212991 0.5761600 0.5826607 0.8319166 0.8420440 0.8875251 0.9517048 0.9838027 0.9918531 1.1073056 1.1398592 1.1488708 1.1604867 1.1870836 1.1983915 1.2125682 1.2172769 1.2500579 1.2536469 1.3225382 1.3436586 1.3733125 1.4447741 1.4715319 1.5012176 1.5902745 1.6282146 1.6804626 1.7062877 1.7376243 1.8030119 1.8107642 1.8627908 1.8913489 1.9262459 1.9590468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.48000 6416 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854783 -3.3852459 -3.3798657 -3.3796372 -3.3761975 -3.3761480 -2.0033877 -2.0033750 -2.0031796 -2.0031641 -2.0029270 -2.0029223 -2.0023756 -2.0023713 -2.0021935 -2.0020778 -1.4520297 -0.4107969 -0.4003580 -0.3649942 -0.2116731 -0.2018355 0.1964368 0.2008611 0.3216677 0.3381339 0.3460489 0.3883547 0.3935367 0.4061399 0.4149839 0.4412194 0.4661385 0.4767209 0.5016053 0.5163741 0.5720627 0.5808550 0.8308574 0.8483329 0.8947391 0.9400043 0.9864923 0.9984989 1.1014071 1.1474341 1.1574598 1.1700139 1.1891193 1.1959435 1.2119810 1.2139285 1.2394621 1.2498948 1.3264234 1.3613400 1.3880434 1.4310846 1.4752027 1.4982308 1.5802580 1.6438207 1.6743060 1.7162423 1.7547771 1.7991857 1.8156483 1.8569397 1.8874585 1.9111959 1.9554346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.40000 0.48000 6417 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855447 -3.3852533 -3.3798601 -3.3795732 -3.3762037 -3.3761419 -2.0033882 -2.0033793 -2.0031861 -2.0031664 -2.0029371 -2.0029182 -2.0023941 -2.0023645 -2.0021954 -2.0020822 -1.4519358 -0.4087523 -0.4027904 -0.3647975 -0.2121760 -0.2006932 0.1953069 0.1999869 0.3213507 0.3398128 0.3447835 0.3894612 0.3935628 0.4069610 0.4142731 0.4415150 0.4648071 0.4778523 0.5011799 0.5126078 0.5691571 0.5799939 0.8301689 0.8544357 0.8975226 0.9320048 0.9904522 1.0009047 1.0973665 1.1542179 1.1633104 1.1778478 1.1877089 1.1960720 1.2076212 1.2131699 1.2314493 1.2474344 1.3285014 1.3787812 1.3982559 1.4183246 1.4725433 1.4980873 1.5736081 1.6527224 1.6710582 1.7273615 1.7693904 1.7942704 1.8149505 1.8523391 1.8845520 1.9008779 1.9580067 1.9861657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.42000 0.48000 6418 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855674 -3.3852553 -3.3798581 -3.3795505 -3.3762054 -3.3761395 -2.0033742 -2.0033706 -2.0031838 -2.0031647 -2.0029384 -2.0029184 -2.0023959 -2.0023523 -2.0021920 -2.0020822 -1.4519044 -0.4074710 -0.4041985 -0.3647336 -0.2123509 -0.2003030 0.1949303 0.1996902 0.3212470 0.3406797 0.3440491 0.3897763 0.3935857 0.4073471 0.4139911 0.4417122 0.4642176 0.4782508 0.5013918 0.5110349 0.5681241 0.5797345 0.8299329 0.8571915 0.8976044 0.9294401 0.9927944 1.0007630 1.0960859 1.1581490 1.1640497 1.1826145 1.1854807 1.1973238 1.2047008 1.2131606 1.2284380 1.2466100 1.3292146 1.3939686 1.3939896 1.4135260 1.4703165 1.4983463 1.5714450 1.6551814 1.6704331 1.7328787 1.7747446 1.7929765 1.8125635 1.8505647 1.8838467 1.8971758 1.9641179 1.9749407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 848.185 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.84000 0.48000 6419 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847027 -3.3846805 -3.3803192 -3.3802962 -3.3766647 -3.3757187 -2.0032954 -2.0032274 -2.0032084 -2.0031709 -2.0031401 -2.0030794 -2.0023059 -2.0022865 -2.0022008 -2.0021731 -1.4596605 -0.4046691 -0.3813003 -0.3560907 -0.2741166 -0.1946457 0.2282094 0.2780609 0.3089221 0.3117295 0.3528547 0.3610102 0.3737571 0.4520280 0.4690352 0.4880318 0.4965191 0.4982871 0.5701522 0.6022618 0.6515996 0.7038306 0.7163149 0.8257265 0.8551431 0.9158852 0.9242380 0.9715484 0.9829495 1.0327847 1.0800969 1.1146129 1.1216332 1.1524528 1.1721505 1.1851568 1.1923509 1.2462593 1.2691921 1.2703533 1.3295219 1.3814404 1.3851338 1.4424626 1.5528095 1.6069438 1.6563644 1.6593603 1.6965646 1.7009451 1.7927489 1.8484542 1.8708299 1.9273585 1.9478644 1.9719952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.48000 6420 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848402 -3.3846748 -3.3803210 -3.3801585 -3.3766797 -3.3757052 -2.0032906 -2.0032344 -2.0032118 -2.0031788 -2.0031394 -2.0030837 -2.0023060 -2.0022841 -2.0022031 -2.0021728 -1.4598891 -0.4060922 -0.3768201 -0.3567968 -0.2771337 -0.1942537 0.2254495 0.2803493 0.3085515 0.3107430 0.3580376 0.3591434 0.3757067 0.4529197 0.4682144 0.4899720 0.4996409 0.5026570 0.5651168 0.6076224 0.6477993 0.7054174 0.7144141 0.8278620 0.8537033 0.9206590 0.9293821 0.9590395 0.9891837 1.0220511 1.0779287 1.1078154 1.1192911 1.1532813 1.1697200 1.1857288 1.1954508 1.2433885 1.2665000 1.2709610 1.3306495 1.3788728 1.4024056 1.4409890 1.5527227 1.6086141 1.6375233 1.6683280 1.6765148 1.7099161 1.7832833 1.8380958 1.8693905 1.9259407 1.9399033 1.9706664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.88000 0.48000 6421 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849469 -3.3846634 -3.3803294 -3.3800498 -3.3766904 -3.3756952 -2.0032595 -2.0032346 -2.0031948 -2.0031626 -2.0031360 -2.0030935 -2.0022837 -2.0022746 -2.0021999 -2.0021661 -1.4600552 -0.4071527 -0.3725927 -0.3581425 -0.2794351 -0.1939599 0.2233995 0.2820022 0.3083273 0.3100371 0.3574368 0.3619362 0.3775689 0.4537340 0.4672767 0.4914157 0.5017865 0.5070799 0.5600375 0.6136733 0.6423105 0.7055021 0.7148028 0.8252241 0.8591397 0.9220840 0.9363140 0.9507977 0.9877521 1.0177922 1.0738383 1.0990755 1.1211600 1.1587849 1.1683676 1.1847592 1.1959975 1.2414720 1.2644198 1.2717879 1.3302574 1.3764319 1.4144956 1.4489879 1.5535610 1.6076457 1.6173672 1.6588309 1.6760114 1.7203513 1.7792543 1.8280095 1.8701564 1.9218069 1.9339109 1.9755015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.48000 6422 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850115 -3.3846562 -3.3803349 -3.3799845 -3.3766969 -3.3756891 -2.0032639 -2.0032347 -2.0032052 -2.0031540 -2.0031323 -2.0030923 -2.0022888 -2.0022709 -2.0021993 -2.0021675 -1.4601561 -0.4078045 -0.3690078 -0.3599211 -0.2808801 -0.1937784 0.2221410 0.2829994 0.3082259 0.3095939 0.3565196 0.3640091 0.3789591 0.4543475 0.4665253 0.4922907 0.5031074 0.5105063 0.5560395 0.6201597 0.6358635 0.7053684 0.7156973 0.8217219 0.8660827 0.9208714 0.9403514 0.9517410 0.9762958 1.0224866 1.0688710 1.0926517 1.1232756 1.1632138 1.1705628 1.1835271 1.1930185 1.2402770 1.2630497 1.2722522 1.3296236 1.3749042 1.4166109 1.4655032 1.5538464 1.5977128 1.6079232 1.6477572 1.6800643 1.7261981 1.7803118 1.8221891 1.8683863 1.9192835 1.9314683 1.9799805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.48000 6423 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850331 -3.3846542 -3.3803370 -3.3799619 -3.3766988 -3.3756871 -2.0032531 -2.0032393 -2.0032009 -2.0031565 -2.0031286 -2.0030859 -2.0022824 -2.0022724 -2.0021859 -2.0021610 -1.4601899 -0.4080240 -0.3672597 -0.3610535 -0.2813730 -0.1937170 0.2217177 0.2833306 0.3082043 0.3094359 0.3562076 0.3646749 0.3794775 0.4545826 0.4662364 0.4925927 0.5035597 0.5118467 0.5544747 0.6248910 0.6310862 0.7053371 0.7160889 0.8203061 0.8691391 0.9197636 0.9404537 0.9593778 0.9658291 1.0256714 1.0661546 1.0904968 1.1240701 1.1637034 1.1753177 1.1820469 1.1908003 1.2400504 1.2625691 1.2722216 1.3294521 1.3744225 1.4165660 1.4741466 1.5533916 1.5907658 1.6068480 1.6441132 1.6813501 1.7275654 1.7817324 1.8204564 1.8669835 1.9191982 1.9306543 1.9815491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.32000 0.50000 6424 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851186 -3.3851184 -3.3799825 -3.3799821 -3.3761751 -3.3761747 -2.0033752 -2.0033750 -2.0031901 -2.0031709 -2.0029428 -2.0029227 -2.0023535 -2.0023497 -2.0021923 -2.0020945 -1.4526503 -0.4163063 -0.3919851 -0.3664907 -0.2096381 -0.2080224 0.2034637 0.2071008 0.3236785 0.3323082 0.3482682 0.3784463 0.3943777 0.4058048 0.4187059 0.4439522 0.4662715 0.4731444 0.5123708 0.5328852 0.5838044 0.5910833 0.8343026 0.8344086 0.8658378 0.9662148 0.9806167 0.9849882 1.1102696 1.1219586 1.1413841 1.1416905 1.1774112 1.2033476 1.2114325 1.2208562 1.2619291 1.2729097 1.3044899 1.3149589 1.3450507 1.4460588 1.4754274 1.5108719 1.5880742 1.6099590 1.6917854 1.6969233 1.7118612 1.7892238 1.8082138 1.8723187 1.8956609 1.9550818 1.9742501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.34000 0.50000 6425 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852891 -3.3851370 -3.3799677 -3.3798177 -3.3761905 -3.3761582 -2.0033810 -2.0033685 -2.0031892 -2.0031776 -2.0029413 -2.0029226 -2.0023657 -2.0023517 -2.0021943 -2.0020923 -1.4524173 -0.4144037 -0.3950103 -0.3659295 -0.2106864 -0.2054009 0.2007516 0.2048092 0.3228621 0.3344468 0.3477302 0.3821809 0.3938424 0.4057618 0.4171830 0.4423929 0.4664009 0.4744866 0.5083460 0.5275496 0.5793117 0.5871884 0.8333186 0.8376852 0.8769297 0.9607410 0.9819644 0.9846254 1.1072542 1.1316774 1.1474071 1.1521083 1.1825653 1.2007936 1.2118904 1.2194877 1.2576450 1.2613938 1.3150390 1.3286383 1.3583085 1.4529562 1.4637015 1.5053145 1.5834851 1.6218161 1.6848190 1.7059907 1.7275211 1.8005622 1.8074139 1.8680357 1.8929273 1.9386650 1.9695034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.36000 0.50000 6426 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854188 -3.3851506 -3.3799566 -3.3796927 -3.3762025 -3.3761448 -2.0033850 -2.0033717 -2.0031859 -2.0031718 -2.0029289 -2.0029229 -2.0023745 -2.0023569 -2.0021944 -2.0020849 -1.4522398 -0.4122626 -0.3979558 -0.3655411 -0.2116952 -0.2031703 0.1986084 0.2030955 0.3221813 0.3366731 0.3466703 0.3848924 0.3935475 0.4062866 0.4159468 0.4414532 0.4654895 0.4760965 0.5059942 0.5230883 0.5744498 0.5849319 0.8321924 0.8427179 0.8866163 0.9478175 0.9839852 0.9895206 1.1016881 1.1402036 1.1573875 1.1632740 1.1862617 1.1976333 1.2119238 1.2167276 1.2479534 1.2552933 1.3209040 1.3460623 1.3733657 1.4407682 1.4651216 1.4996585 1.5718963 1.6367403 1.6785286 1.7194953 1.7463835 1.8053076 1.8109151 1.8632082 1.8867026 1.9223920 1.9640440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.50000 6427 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855073 -3.3851603 -3.3799495 -3.3796081 -3.3762103 -3.3761365 -2.0033951 -2.0033829 -2.0031888 -2.0031677 -2.0029427 -2.0029290 -2.0023965 -2.0023609 -2.0021995 -2.0020853 -1.4521200 -0.4099939 -0.4007420 -0.3652987 -0.2124227 -0.2016074 0.1971801 0.2018918 0.3217148 0.3388865 0.3452046 0.3865144 0.3934114 0.4072016 0.4149349 0.4410399 0.4642593 0.4773332 0.5052588 0.5195699 0.5704628 0.5836866 0.8313191 0.8485742 0.8925078 0.9376738 0.9853191 0.9927678 1.0975618 1.1486194 1.1643667 1.1734249 1.1882603 1.1957606 1.2108287 1.2124623 1.2378677 1.2519642 1.3240329 1.3646014 1.3873842 1.4248914 1.4633153 1.4962677 1.5629393 1.6471221 1.6748677 1.7346462 1.7637065 1.8013159 1.8162727 1.8589500 1.8806757 1.9100415 1.9599496 1.9869081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.40000 0.50000 6428 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855523 -3.3851647 -3.3799465 -3.3795645 -3.3762141 -3.3761326 -2.0033924 -2.0033806 -2.0031858 -2.0031711 -2.0029519 -2.0029260 -2.0024010 -2.0023644 -2.0021957 -2.0020881 -1.4520597 -0.4079737 -0.4030146 -0.3651825 -0.2128019 -0.2008037 0.1964769 0.2012585 0.3214811 0.3409014 0.3435563 0.3872309 0.3933645 0.4079706 0.4142748 0.4409440 0.4634102 0.4779476 0.5054314 0.5174277 0.5682518 0.5831190 0.8308564 0.8529390 0.8941350 0.9327782 0.9869190 0.9931460 1.0957274 1.1570014 1.1639787 1.1803047 1.1889495 1.1978519 1.2059389 1.2115842 1.2316433 1.2501834 1.3255435 1.3822714 1.3936894 1.4123732 1.4585662 1.4952711 1.5584710 1.6521878 1.6734382 1.7474082 1.7723926 1.7984357 1.8164237 1.8561625 1.8789676 1.9025729 1.9612030 1.9731996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.50000 6429 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846264 -3.3845991 -3.3804020 -3.3803747 -3.3766469 -3.3757360 -2.0032960 -2.0032165 -2.0032085 -2.0031714 -2.0031334 -2.0030616 -2.0023045 -2.0022617 -2.0022112 -2.0021485 -1.4593914 -0.4035085 -0.3857106 -0.3556996 -0.2696855 -0.1958674 0.2320891 0.2744621 0.3092833 0.3131929 0.3467713 0.3633049 0.3718558 0.4508708 0.4701433 0.4857473 0.4933588 0.4944662 0.5751862 0.5967048 0.6523044 0.7012994 0.7191772 0.8215957 0.8601330 0.9075055 0.9190827 0.9751157 0.9866428 1.0452881 1.0829631 1.1217392 1.1267446 1.1558143 1.1762339 1.1829095 1.1906493 1.2498934 1.2696000 1.2715969 1.3288131 1.3774296 1.3824197 1.4412949 1.5510388 1.5986908 1.6529753 1.6655788 1.6999600 1.7147297 1.8083923 1.8543839 1.8773449 1.9242856 1.9487013 1.9737530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.50000 6430 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847808 -3.3845939 -3.3804039 -3.3802200 -3.3766636 -3.3757204 -2.0032928 -2.0032268 -2.0032069 -2.0031824 -2.0031360 -2.0030813 -2.0023052 -2.0022756 -2.0022071 -2.0021729 -1.4596411 -0.4050254 -0.3811797 -0.3564296 -0.2727198 -0.1954912 0.2292870 0.2770700 0.3088283 0.3120133 0.3522738 0.3611050 0.3739566 0.4519716 0.4696410 0.4879405 0.4959991 0.4988862 0.5700038 0.6015736 0.6494254 0.7030584 0.7160376 0.8260113 0.8555594 0.9149924 0.9239418 0.9698484 0.9850511 1.0336433 1.0816785 1.1157994 1.1238817 1.1525995 1.1731417 1.1831788 1.1944453 1.2465201 1.2677235 1.2719868 1.3310540 1.3765720 1.3958972 1.4389859 1.5506646 1.6036631 1.6429704 1.6736670 1.6887586 1.7096248 1.7963693 1.8423754 1.8730726 1.9219321 1.9380241 1.9711347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1198.937 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1040.938 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.50000 6431 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849085 -3.3845806 -3.3804143 -3.3800913 -3.3766764 -3.3757086 -2.0032854 -2.0032341 -2.0032013 -2.0031775 -2.0031304 -2.0030788 -2.0023053 -2.0022648 -2.0022020 -2.0021713 -1.4598322 -0.4062492 -0.3767186 -0.3578034 -0.2751581 -0.1951904 0.2270737 0.2790736 0.3085827 0.3110458 0.3563533 0.3594379 0.3760100 0.4530335 0.4687913 0.4896606 0.4981075 0.5032581 0.5644870 0.6072776 0.6445625 0.7034358 0.7151819 0.8265508 0.8573768 0.9204681 0.9317456 0.9563477 0.9909138 1.0225386 1.0782249 1.1075588 1.1247093 1.1557331 1.1709654 1.1821713 1.1963454 1.2438547 1.2653948 1.2734239 1.3311469 1.3735176 1.4101254 1.4442175 1.5511250 1.6051890 1.6257919 1.6687762 1.6863034 1.7191784 1.7873953 1.8290995 1.8728984 1.9150259 1.9302488 1.9758847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.736 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.50000 6432 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849951 -3.3845718 -3.3804217 -3.3800041 -3.3766849 -3.3757000 -2.0032660 -2.0032378 -2.0031902 -2.0031597 -2.0031348 -2.0030978 -2.0022845 -2.0022627 -2.0022007 -2.0021552 -1.4599615 -0.4070967 -0.3726520 -0.3597026 -0.2768674 -0.1949810 0.2255524 0.2804254 0.3085511 0.3102687 0.3578429 0.3594487 0.3776979 0.4539565 0.4679204 0.4908391 0.4996466 0.5069448 0.5596275 0.6135863 0.6383204 0.7034645 0.7154720 0.8235839 0.8641823 0.9245986 0.9389905 0.9477959 0.9850017 1.0226285 1.0721785 1.1001121 1.1269979 1.1619251 1.1695724 1.1813917 1.1947073 1.2424041 1.2635808 1.2744610 1.3303706 1.3714686 1.4134759 1.4616698 1.5509747 1.6022930 1.6114009 1.6541896 1.6926678 1.7299815 1.7826016 1.8216553 1.8690805 1.9088245 1.9274689 1.9815762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.50000 6433 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850374 -3.3845667 -3.3804255 -3.3799606 -3.3766895 -3.3756958 -2.0032660 -2.0032397 -2.0032025 -2.0031541 -2.0031320 -2.0030863 -2.0022866 -2.0022652 -2.0021898 -2.0021655 -1.4600267 -0.4075290 -0.3696826 -0.3615551 -0.2777485 -0.1948736 0.2247800 0.2811102 0.3086673 0.3097509 0.3573778 0.3606062 0.3786625 0.4545148 0.4673608 0.4914332 0.5004575 0.5091677 0.5566855 0.6194849 0.6322782 0.7035098 0.7158659 0.8212232 0.8696317 0.9280243 0.9350263 0.9552112 0.9720730 1.0285281 1.0660318 1.0964352 1.1282791 1.1653775 1.1719439 1.1814373 1.1904280 1.2416615 1.2627589 1.2749404 1.3298320 1.3704182 1.4131244 1.4778528 1.5490432 1.5941908 1.6074473 1.6461667 1.6957112 1.7356763 1.7811005 1.8202644 1.8634334 1.9070546 1.9263481 1.9850827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.230 1409.751 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 561.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 1.1 K= 0.54000 0.34000 0.52000 6434 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853480 -3.3850451 -3.3800578 -3.3797590 -3.3762070 -3.3761416 -2.0033811 -2.0033716 -2.0031856 -2.0031735 -2.0029449 -2.0029314 -2.0023735 -2.0023537 -2.0021965 -2.0020967 -1.4524726 -0.4138658 -0.3952646 -0.3661423 -0.2119519 -0.2044291 0.2008380 0.2056347 0.3227879 0.3348937 0.3473495 0.3811197 0.3938008 0.4064865 0.4172536 0.4423790 0.4648218 0.4754125 0.5106589 0.5295002 0.5776095 0.5893531 0.8336599 0.8380240 0.8763182 0.9522900 0.9798259 0.9880870 1.1014758 1.1318210 1.1553247 1.1573850 1.1816894 1.1997936 1.2109835 1.2193966 1.2562537 1.2626654 1.3140690 1.3303556 1.3584589 1.4475057 1.4580521 1.5040023 1.5641730 1.6293753 1.6808304 1.7203842 1.7377793 1.8017886 1.8107966 1.8679154 1.8884634 1.9350834 1.9739866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.36000 0.52000 6435 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854576 -3.3850566 -3.3800484 -3.3796533 -3.3762169 -3.3761310 -2.0033894 -2.0033838 -2.0031856 -2.0031694 -2.0029440 -2.0029295 -2.0023835 -2.0023475 -2.0021963 -2.0020915 -1.4523304 -0.4114225 -0.3983523 -0.3658651 -0.2128665 -0.2024994 0.1990720 0.2042081 0.3221609 0.3373643 0.3460118 0.3831377 0.3934709 0.4074053 0.4159690 0.4413312 0.4637443 0.4767756 0.5096331 0.5264489 0.5726009 0.5877397 0.8326823 0.8430761 0.8850551 0.9405106 0.9832346 0.9867888 1.0979720 1.1406825 1.1648457 1.1687159 1.1856376 1.1971711 1.2105165 1.2158923 1.2458749 1.2575686 1.3190570 1.3490331 1.3733174 1.4323184 1.4549248 1.4981943 1.5532410 1.6398932 1.6778819 1.7376950 1.7575306 1.8089473 1.8119234 1.8630659 1.8813099 1.9218277 1.9683028 1.9872476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.38000 0.52000 6436 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855246 -3.3850635 -3.3800436 -3.3795891 -3.3762227 -3.3761251 -2.0033978 -2.0033842 -2.0031866 -2.0031707 -2.0029584 -2.0029326 -2.0024011 -2.0023400 -2.0021981 -2.0020869 -1.4522444 -0.4090120 -0.4011385 -0.3657091 -0.2134447 -0.2012979 0.1980455 0.2032716 0.3217772 0.3398134 0.3442454 0.3842426 0.3932994 0.4084619 0.4149282 0.4407454 0.4628383 0.4775401 0.5096169 0.5244422 0.5690846 0.5868429 0.8320196 0.8479575 0.8897867 0.9328163 0.9846993 0.9856544 1.0962084 1.1503684 1.1660244 1.1774138 1.1902409 1.1976013 1.2095330 1.2105221 1.2369121 1.2547788 1.3215266 1.3683594 1.3859543 1.4145887 1.4493000 1.4951778 1.5465075 1.6464636 1.6768474 1.7543328 1.7718116 1.8048331 1.8160908 1.8582863 1.8799198 1.9116567 1.9631134 1.9736963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 935.998 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.40000 0.52000 6437 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855470 -3.3850664 -3.3800415 -3.3795686 -3.3762250 -3.3761231 -2.0034022 -2.0033865 -2.0031950 -2.0031732 -2.0029676 -2.0029266 -2.0024028 -2.0023521 -2.0022011 -2.0020897 -1.4522156 -0.4076411 -0.4026330 -0.3656590 -0.2136424 -0.2008899 0.1977107 0.2029422 0.3216494 0.3420334 0.3422537 0.3845859 0.3932443 0.4089778 0.4144649 0.4405571 0.4624841 0.4777704 0.5097700 0.5237140 0.5678189 0.5865515 0.8317880 0.8501171 0.8908630 0.9304330 0.9850344 0.9851346 1.0956933 1.1596013 1.1597348 1.1805501 1.1929010 1.2013176 1.2043012 1.2095114 1.2332063 1.2537649 1.3222027 1.3831799 1.3875373 1.4047025 1.4453146 1.4943438 1.5443064 1.6486987 1.6766482 1.7665588 1.7711551 1.8042952 1.8156059 1.8563222 1.8815820 1.9067690 1.9621393 1.9669601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.52000 6438 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845422 -3.3845083 -3.3804945 -3.3804616 -3.3766271 -3.3757541 -2.0032954 -2.0032152 -2.0032116 -2.0031659 -2.0031295 -2.0030589 -2.0023042 -2.0022640 -2.0022105 -2.0021446 -1.4591056 -0.4023655 -0.3899640 -0.3552835 -0.2654213 -0.1969486 0.2357622 0.2706034 0.3097780 0.3148349 0.3408057 0.3656649 0.3698870 0.4495347 0.4705916 0.4832241 0.4905741 0.4910043 0.5801991 0.5919918 0.6521162 0.6989599 0.7226314 0.8177130 0.8656082 0.8976906 0.9143231 0.9659495 1.0034386 1.0549966 1.0880152 1.1298836 1.1317422 1.1607499 1.1787091 1.1815081 1.1914568 1.2527658 1.2679984 1.2739579 1.3263101 1.3704624 1.3859924 1.4398563 1.5483160 1.5853558 1.6461902 1.6686563 1.7034251 1.7339077 1.8242878 1.8603115 1.8888208 1.9238838 1.9542622 1.9768057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.52000 6439 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847124 -3.3845044 -3.3804952 -3.3802903 -3.3766460 -3.3757367 -2.0032901 -2.0032229 -2.0032068 -2.0031738 -2.0031343 -2.0030607 -2.0023054 -2.0022745 -2.0022120 -2.0021529 -1.4593721 -0.4038207 -0.3855953 -0.3560312 -0.2684072 -0.1966075 0.2330518 0.2735259 0.3092154 0.3135107 0.3462258 0.3633822 0.3719962 0.4508107 0.4705940 0.4856672 0.4928137 0.4952638 0.5749356 0.5961586 0.6503018 0.7007081 0.7186779 0.8224831 0.8594497 0.9060014 0.9188396 0.9734639 0.9892178 1.0453239 1.0858354 1.1247074 1.1290683 1.1553442 1.1769106 1.1805809 1.1935181 1.2499122 1.2676609 1.2733092 1.3298735 1.3754031 1.3915081 1.4370020 1.5477837 1.5947533 1.6436366 1.6745028 1.6952039 1.7210155 1.8116555 1.8495245 1.8802715 1.9207594 1.9399278 1.9727291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.84000 0.52000 6440 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848603 -3.3844892 -3.3805080 -3.3801420 -3.3766605 -3.3757231 -2.0032895 -2.0032356 -2.0032003 -2.0031791 -2.0031307 -2.0030792 -2.0023073 -2.0022720 -2.0022050 -2.0021708 -1.4595844 -0.4051513 -0.3810367 -0.3574222 -0.2709057 -0.1963188 0.2307900 0.2758785 0.3088895 0.3123478 0.3506316 0.3614081 0.3741947 0.4520887 0.4700179 0.4876553 0.4946562 0.4995668 0.5690828 0.6013024 0.6463339 0.7011807 0.7166822 0.8257322 0.8576022 0.9132130 0.9265422 0.9671705 0.9901959 1.0308445 1.0834217 1.1182295 1.1285937 1.1544539 1.1741240 1.1789527 1.1967168 1.2468098 1.2656669 1.2747484 1.3303466 1.3727930 1.4058953 1.4394648 1.5476627 1.5995712 1.6318944 1.6779330 1.6910276 1.7212026 1.7997590 1.8338985 1.8791298 1.9126198 1.9286328 1.9765865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 691.597 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.52000 6441 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849676 -3.3844786 -3.3805172 -3.3800340 -3.3766713 -3.3757132 -2.0032717 -2.0032399 -2.0031974 -2.0031757 -2.0031362 -2.0030984 -2.0022900 -2.0022746 -2.0022069 -2.0021690 -1.4597388 -0.4061686 -0.3766568 -0.3593849 -0.2727918 -0.1960994 0.2291072 0.2775900 0.3088347 0.3113185 0.3538447 0.3599038 0.3761218 0.4532979 0.4691813 0.4891253 0.4961978 0.5033121 0.5635543 0.6072507 0.6405456 0.7013588 0.7161085 0.8242971 0.8627447 0.9191359 0.9363027 0.9547284 0.9922534 1.0222698 1.0775535 1.1102977 1.1311023 1.1588192 1.1714409 1.1782070 1.1962861 1.2444640 1.2637785 1.2760239 1.3295348 1.3702417 1.4107930 1.4556159 1.5470939 1.6009542 1.6183246 1.6612415 1.7028570 1.7298839 1.7890871 1.8246400 1.8756886 1.9008923 1.9247512 1.9831460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.52000 6442 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850327 -3.3844716 -3.3805226 -3.3799688 -3.3766778 -3.3757072 -2.0032769 -2.0032418 -2.0031973 -2.0031644 -2.0031348 -2.0030998 -2.0022953 -2.0022733 -2.0022071 -2.0021697 -1.4598325 -0.4068000 -0.3729334 -0.3615996 -0.2739659 -0.1959621 0.2280755 0.2786292 0.3090513 0.3104399 0.3558338 0.3589004 0.3774555 0.4542238 0.4684387 0.4900261 0.4972272 0.5060075 0.5594744 0.6133967 0.6341253 0.7015773 0.7161308 0.8215359 0.8695770 0.9240501 0.9430742 0.9491981 0.9810361 1.0274391 1.0690703 1.1055214 1.1329097 1.1651600 1.1697752 1.1790064 1.1920854 1.2433664 1.2626835 1.2772972 1.3287688 1.3686002 1.4101888 1.4765902 1.5442111 1.5986807 1.6093424 1.6488772 1.7085505 1.7401007 1.7807756 1.8246963 1.8660815 1.8959438 1.9233430 1.9887547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.52000 6443 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850536 -3.3844689 -3.3805245 -3.3799471 -3.3766797 -3.3757042 -2.0032682 -2.0032423 -2.0032016 -2.0031568 -2.0031273 -2.0030862 -2.0022927 -2.0022713 -2.0021909 -2.0021651 -1.4598639 -0.4070135 -0.3711733 -0.3628473 -0.2743643 -0.1959153 0.2277283 0.2789821 0.3093414 0.3099301 0.3565589 0.3584963 0.3779340 0.4545899 0.4681384 0.4903264 0.4975944 0.5070162 0.5579488 0.6169578 0.6304087 0.7016913 0.7161996 0.8203644 0.8725794 0.9267773 0.9387853 0.9580302 0.9703625 1.0323221 1.0639995 1.1041075 1.1334793 1.1677875 1.1696554 1.1814519 1.1884254 1.2431719 1.2623385 1.2776345 1.3284203 1.3681087 1.4096687 1.4871600 1.5411368 1.5960359 1.6075407 1.6444741 1.7102839 1.7443633 1.7773155 1.8276288 1.8596193 1.8950360 1.9230200 1.9908558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.34000 0.54000 6444 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853964 -3.3849423 -3.3801575 -3.3797102 -3.3762228 -3.3761259 -2.0033802 -2.0033765 -2.0031845 -2.0031703 -2.0029550 -2.0029348 -2.0023793 -2.0023459 -2.0021978 -2.0020924 -1.4525636 -0.4129968 -0.3956637 -0.3664865 -0.2135314 -0.2033330 0.2009913 0.2068602 0.3226511 0.3356472 0.3467994 0.3795168 0.3937081 0.4076259 0.4173889 0.4422743 0.4632171 0.4761551 0.5142674 0.5329799 0.5756933 0.5920598 0.8341790 0.8382038 0.8754680 0.9414540 0.9757327 0.9902746 1.0984112 1.1323175 1.1596178 1.1676325 1.1807466 1.1989444 1.2093862 1.2190491 1.2544027 1.2647744 1.3128325 1.3327812 1.3587848 1.4380893 1.4487345 1.5020317 1.5444824 1.6322952 1.6789576 1.7384535 1.7509617 1.8031759 1.8164061 1.8654474 1.8853424 1.9340179 1.9753329 1.9912958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.36000 0.54000 6445 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849514 -3.3801505 -3.3796243 -3.3762311 -3.3761177 -2.0033889 -2.0033742 -2.0031939 -2.0031744 -2.0029587 -2.0029357 -2.0023823 -2.0023387 -2.0021946 -2.0020943 -1.4524553 -0.4103353 -0.3988199 -0.3663034 -0.2142680 -0.2017895 0.1996255 0.2056993 0.3221045 0.3382677 0.3452308 0.3809463 0.3933628 0.4088168 0.4160405 0.4411888 0.4623805 0.4770717 0.5140202 0.5314733 0.5708521 0.5908544 0.8334050 0.8428605 0.8833010 0.9311801 0.9772907 0.9868151 1.0976813 1.1419398 1.1665504 1.1745379 1.1873081 1.1987591 1.2084615 1.2148540 1.2440676 1.2604637 1.3169658 1.3525778 1.3729904 1.4199371 1.4419230 1.4970501 1.5357024 1.6393296 1.6796134 1.7533324 1.7724702 1.8093156 1.8150027 1.8595727 1.8832469 1.9230162 1.9706051 1.9753172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.38000 0.54000 6446 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855299 -3.3849565 -3.3801470 -3.3795822 -3.3762352 -3.3761138 -2.0034004 -2.0033881 -2.0031977 -2.0031791 -2.0029727 -2.0029401 -2.0024002 -2.0023420 -2.0022010 -2.0020959 -1.4524007 -0.4081031 -0.4012947 -0.3662172 -0.2146558 -0.2009903 0.1989669 0.2050646 0.3218278 0.3407563 0.3432788 0.3816123 0.3931976 0.4098327 0.4150580 0.4406207 0.4618760 0.4774619 0.5141576 0.5308419 0.5680541 0.5902645 0.8329711 0.8462487 0.8871685 0.9255666 0.9772076 0.9851525 1.0974878 1.1526097 1.1621875 1.1786231 1.1944827 1.2018363 1.2076622 1.2084309 1.2368048 1.2584208 1.3187009 1.3722087 1.3832070 1.4010517 1.4348373 1.4949957 1.5313035 1.6430376 1.6805420 1.7664677 1.7827849 1.8080306 1.8136986 1.8565661 1.8865993 1.9146299 1.9640767 1.9671660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.54000 6447 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844507 -3.3844109 -3.3805959 -3.3805567 -3.3766057 -3.3757744 -2.0033084 -2.0032238 -2.0032200 -2.0031665 -2.0031365 -2.0030687 -2.0023199 -2.0022737 -2.0022114 -2.0021479 -1.4588074 -0.4017400 -0.3935166 -0.3548494 -0.2614013 -0.1978505 0.2390635 0.2664841 0.3104067 0.3165986 0.3353015 0.3664832 0.3694738 0.4480609 0.4702316 0.4804758 0.4866077 0.4894676 0.5851040 0.5883548 0.6510153 0.6968842 0.7259981 0.8150900 0.8703252 0.8885319 0.9099639 0.9560133 1.0206879 1.0592082 1.0980830 1.1367956 1.1383482 1.1634073 1.1757735 1.1847150 1.1975599 1.2549617 1.2650126 1.2762402 1.3224900 1.3641723 1.3916729 1.4382264 1.5444662 1.5672189 1.6390238 1.6691807 1.7092445 1.7540140 1.8379290 1.8650665 1.9045495 1.9264506 1.9645612 1.9811428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.080 108.368 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.54000 6448 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846360 -3.3844078 -3.3805953 -3.3803695 -3.3766263 -3.3757552 -2.0033035 -2.0032250 -2.0032143 -2.0031782 -2.0031349 -2.0030627 -2.0023070 -2.0022735 -2.0022153 -2.0021542 -1.4590864 -0.4026094 -0.3898820 -0.3556080 -0.2642782 -0.1975647 0.2365877 0.2697356 0.3097267 0.3151731 0.3403010 0.3657613 0.3699467 0.4494498 0.4708279 0.4831517 0.4898151 0.4922387 0.5798233 0.5916416 0.6502769 0.6984800 0.7218992 0.8190339 0.8637488 0.8960131 0.9143670 0.9655042 1.0050112 1.0546806 1.0917689 1.1320135 1.1359022 1.1597011 1.1778841 1.1812889 1.1937263 1.2525307 1.2657733 1.2750209 1.3269158 1.3727774 1.3911587 1.4350050 1.5436429 1.5814696 1.6401087 1.6730051 1.7006401 1.7383842 1.8262208 1.8581076 1.8897632 1.9224942 1.9472514 1.9755676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.54000 6449 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848028 -3.3843907 -3.3806089 -3.3802017 -3.3766431 -3.3757394 -2.0032940 -2.0032407 -2.0032057 -2.0031759 -2.0031333 -2.0030666 -2.0023120 -2.0022750 -2.0022128 -2.0021663 -1.4593157 -0.4039068 -0.3854302 -0.3570067 -0.2667667 -0.1973078 0.2344051 0.2724538 0.3092861 0.3138738 0.3446807 0.3636653 0.3721580 0.4508896 0.4707012 0.4854117 0.4915743 0.4961735 0.5737291 0.5960219 0.6473663 0.6988045 0.7191771 0.8236562 0.8589844 0.9039635 0.9218714 0.9723090 0.9942255 1.0409310 1.0890523 1.1300468 1.1320327 1.1561639 1.1748259 1.1787993 1.1968174 1.2497043 1.2649138 1.2758845 1.3280026 1.3739560 1.4022625 1.4350065 1.5428794 1.5906387 1.6347838 1.6859800 1.6883452 1.7319002 1.8131512 1.8424405 1.8849050 1.9164197 1.9304680 1.9778419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.614 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.54000 6450 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849307 -3.3843774 -3.3806204 -3.3800739 -3.3766558 -3.3757276 -2.0032984 -2.0032399 -2.0032046 -2.0031838 -2.0031331 -2.0030961 -2.0023167 -2.0022784 -2.0022213 -2.0021709 -1.4594914 -0.4050421 -0.3808904 -0.3590016 -0.2687506 -0.1970975 0.2326767 0.2745405 0.3091388 0.3126635 0.3481846 0.3618802 0.3742707 0.4523460 0.4700826 0.4871635 0.4929622 0.4998531 0.5676810 0.6013914 0.6422800 0.6989632 0.7177895 0.8240339 0.8615589 0.9110837 0.9310850 0.9666288 0.9957976 1.0257868 1.0841911 1.1220210 1.1349174 1.1571957 1.1717787 1.1773707 1.1975852 1.2469539 1.2633851 1.2774485 1.3271718 1.3714376 1.4085708 1.4483660 1.5419300 1.5959869 1.6249866 1.6690599 1.7058837 1.7331080 1.7987814 1.8309237 1.8827149 1.9012228 1.9239825 1.9841189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.54000 6451 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3843685 -3.3806278 -3.3799871 -3.3766643 -3.3757196 -2.0032783 -2.0032426 -2.0032000 -2.0031760 -2.0031368 -2.0030982 -2.0022873 -2.0022749 -2.0022072 -2.0021638 -1.4596103 -0.4058486 -0.3767008 -0.3613981 -0.2701316 -0.1969478 0.2314903 0.2759504 0.3093128 0.3115487 0.3506524 0.3605809 0.3759056 0.4536393 0.4693039 0.4883702 0.4940192 0.5027489 0.5626988 0.6073753 0.6358845 0.6993483 0.7172356 0.8213060 0.8686595 0.9168243 0.9421130 0.9566666 0.9906437 1.0240097 1.0750223 1.1164513 1.1377647 1.1618589 1.1700023 1.1772187 1.1948086 1.2451329 1.2622963 1.2789606 1.3263097 1.3692651 1.4078648 1.4712103 1.5389966 1.5989909 1.6148384 1.6536183 1.7183064 1.7404905 1.7847551 1.8297151 1.8763666 1.8873496 1.9221869 1.9915407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.54000 6452 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850609 -3.3843639 -3.3806316 -3.3799435 -3.3766687 -3.3757162 -2.0032812 -2.0032442 -2.0032017 -2.0031719 -2.0031438 -2.0030891 -2.0022933 -2.0022718 -2.0022067 -2.0021680 -1.4596702 -0.4062639 -0.3736777 -0.3634986 -0.2708401 -0.1968701 0.2308882 0.2766595 0.3098013 0.3105754 0.3519490 0.3598649 0.3767994 0.4544333 0.4687509 0.4889851 0.4945999 0.5043905 0.5598355 0.6125762 0.6302608 0.6997089 0.7170611 0.8191684 0.8741049 0.9203041 0.9500063 0.9545209 0.9761103 1.0324582 1.0651945 1.1141335 1.1390161 1.1646591 1.1706050 1.1798364 1.1891647 1.2443784 1.2616900 1.2796932 1.3257207 1.3680243 1.4066352 1.4906503 1.5331364 1.6002328 1.6085214 1.6440372 1.7229656 1.7491671 1.7746219 1.8367590 1.8623571 1.8838816 1.9212987 1.9966061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1118.232 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.34000 0.56000 6453 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854335 -3.3848308 -3.3802666 -3.3796725 -3.3762393 -3.3761100 -2.0033882 -2.0033788 -2.0031941 -2.0031747 -2.0029765 -2.0029437 -2.0023799 -2.0023270 -2.0021929 -2.0020887 -1.4526890 -0.4118416 -0.3961624 -0.3669539 -0.2152467 -0.2022941 0.2012204 0.2084974 0.3223985 0.3366655 0.3461137 0.3774716 0.3935320 0.4091364 0.4176011 0.4422099 0.4619548 0.4765398 0.5186298 0.5380657 0.5738084 0.5950512 0.8347162 0.8381732 0.8746633 0.9298226 0.9697992 0.9898063 1.0994050 1.1336953 1.1627021 1.1738030 1.1821883 1.1998421 1.2069476 1.2185683 1.2523994 1.2675001 1.3113202 1.3359096 1.3591678 1.4252817 1.4365698 1.4992537 1.5262575 1.6321745 1.6803717 1.7501355 1.7713654 1.8028038 1.8224809 1.8603475 1.8885823 1.9345510 1.9690679 1.9888075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.36000 0.56000 6454 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855000 -3.3848375 -3.3802611 -3.3796081 -3.3762454 -3.3761043 -2.0033883 -2.0033795 -2.0031954 -2.0031768 -2.0029740 -2.0029392 -2.0023933 -2.0023407 -2.0022000 -2.0020969 -1.4526123 -0.4091368 -0.3992226 -0.3668462 -0.2157982 -0.2011439 0.2002402 0.2076134 0.3219613 0.3392972 0.3443822 0.3784137 0.3931992 0.4104647 0.4162143 0.4412273 0.4614575 0.4770753 0.5186636 0.5380906 0.5692980 0.5941892 0.8342803 0.8418857 0.8817403 0.9208447 0.9695303 0.9861871 1.1008053 1.1440786 1.1635984 1.1762474 1.1913584 1.2026063 1.2063895 1.2140331 1.2427006 1.2640857 1.3147381 1.3566736 1.3720460 1.4047781 1.4273629 1.4960182 1.5197514 1.6365454 1.6838328 1.7610746 1.7913525 1.8040108 1.8199950 1.8574628 1.8907588 1.9251401 1.9657935 1.9749955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.56000 6455 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855226 -3.3848399 -3.3802591 -3.3795874 -3.3762479 -3.3761020 -2.0033952 -2.0033795 -2.0031933 -2.0031831 -2.0029738 -2.0029476 -2.0023960 -2.0023490 -2.0022031 -2.0021102 -1.4525866 -0.4077085 -0.4007681 -0.3668122 -0.2159896 -0.2007499 0.1999215 0.2072985 0.3218140 0.3411130 0.3428756 0.3787106 0.3930871 0.4111670 0.4155291 0.4408761 0.4612784 0.4772214 0.5187337 0.5382831 0.5675639 0.5939016 0.8340913 0.8435082 0.8844243 0.9173679 0.9690541 0.9850614 1.1012297 1.1544338 1.1560433 1.1773640 1.1978291 1.2044365 1.2053352 1.2106829 1.2382902 1.2630316 1.3157613 1.3726477 1.3785335 1.3886173 1.4222137 1.4951958 1.5175387 1.6380503 1.6853547 1.7677060 1.7916831 1.8121628 1.8143887 1.8571472 1.8935063 1.9205747 1.9638323 1.9695298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.56000 6456 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843512 -3.3843056 -3.3807044 -3.3806599 -3.3765826 -3.3757960 -2.0033148 -2.0032301 -2.0032215 -2.0031726 -2.0031374 -2.0030675 -2.0023215 -2.0022877 -2.0022192 -2.0021479 -1.4585014 -0.4030076 -0.3949570 -0.3544038 -0.2576969 -0.1985388 0.2418306 0.2620895 0.3111825 0.3184313 0.3306317 0.3643770 0.3720199 0.4465066 0.4691353 0.4775377 0.4825729 0.4885215 0.5859851 0.5898218 0.6490725 0.6951553 0.7284725 0.8143153 0.8705374 0.8846146 0.9059679 0.9458092 1.0365388 1.0601603 1.1124720 1.1420818 1.1462646 1.1622088 1.1725502 1.1887777 1.2097865 1.2562143 1.2614008 1.2784768 1.3179454 1.3588544 1.3988895 1.4366840 1.5397334 1.5457224 1.6323106 1.6685425 1.7162080 1.7750527 1.8472148 1.8690450 1.9233867 1.9323107 1.9787556 1.9869027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.56000 6457 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845511 -3.3843033 -3.3807031 -3.3804573 -3.3766048 -3.3757750 -2.0033078 -2.0032251 -2.0032147 -2.0031715 -2.0031347 -2.0030630 -2.0023142 -2.0022781 -2.0022150 -2.0021471 -1.4587883 -0.4018441 -0.3935415 -0.3551661 -0.2604095 -0.1983258 0.2397327 0.2656959 0.3103759 0.3169619 0.3348545 0.3666375 0.3694220 0.4479396 0.4702490 0.4804188 0.4863382 0.4904459 0.5845115 0.5883210 0.6493533 0.6964729 0.7250186 0.8167593 0.8670555 0.8869789 0.9106601 0.9558068 1.0221567 1.0595739 1.1017030 1.1370277 1.1448514 1.1617816 1.1776714 1.1846831 1.1983035 1.2546141 1.2629071 1.2769906 1.3228646 1.3686605 1.3950907 1.4331390 1.5376073 1.5649060 1.6347195 1.6709948 1.7072317 1.7579351 1.8379035 1.8661911 1.9019990 1.9271510 1.9601331 1.9801399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.56000 6458 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847367 -3.3842849 -3.3807183 -3.3802713 -3.3766235 -3.3757576 -2.0033009 -2.0032360 -2.0032136 -2.0031781 -2.0031381 -2.0030694 -2.0023215 -2.0022891 -2.0022166 -2.0021530 -1.4590303 -0.4026358 -0.3897228 -0.3565642 -0.2628233 -0.1981212 0.2377602 0.2688165 0.3097962 0.3155672 0.3388637 0.3660690 0.3699899 0.4494610 0.4706257 0.4829245 0.4887079 0.4933923 0.5783034 0.5916957 0.6475527 0.6964195 0.7222393 0.8215664 0.8602670 0.8944841 0.9183676 0.9666672 1.0082182 1.0503129 1.0955953 1.1348895 1.1419579 1.1586911 1.1740346 1.1821921 1.1974579 1.2520727 1.2630747 1.2771548 1.3242684 1.3755987 1.4000367 1.4311017 1.5360942 1.5788718 1.6346849 1.6819141 1.6944466 1.7474017 1.8251699 1.8541740 1.8890868 1.9225711 1.9402892 1.9800377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.56000 6459 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848846 -3.3842695 -3.3807310 -3.3801230 -3.3766382 -3.3757439 -2.0033040 -2.0032415 -2.0032115 -2.0031846 -2.0031335 -2.0030836 -2.0023124 -2.0022791 -2.0022148 -2.0021683 -1.4592231 -0.4037623 -0.3852281 -0.3585708 -0.2648320 -0.1979401 0.2361112 0.2713117 0.3095143 0.3142248 0.3423605 0.3641110 0.3721785 0.4510886 0.4703816 0.4849668 0.4900653 0.4967735 0.5718776 0.5962427 0.6433541 0.6963185 0.7203878 0.8233553 0.8600326 0.9024460 0.9270693 0.9733340 1.0003781 1.0338272 1.0913590 1.1332688 1.1384741 1.1581846 1.1693498 1.1805339 1.1988638 1.2493466 1.2623099 1.2785977 1.3237838 1.3744904 1.4068821 1.4406919 1.5350757 1.5883389 1.6296313 1.6777568 1.7004846 1.7436707 1.8090343 1.8409495 1.8831663 1.9137133 1.9268780 1.9843805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1236.036 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.84000 0.56000 6460 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849919 -3.3842583 -3.3807405 -3.3800156 -3.3766491 -3.3757345 -2.0032978 -2.0032440 -2.0032067 -2.0031965 -2.0031453 -2.0031006 -2.0023003 -2.0022925 -2.0022297 -2.0021733 -1.4593634 -0.4046966 -0.3807793 -0.3610611 -0.2663411 -0.1977972 0.2348870 0.2731185 0.3095673 0.3129444 0.3451022 0.3625224 0.3740576 0.4526919 0.4697356 0.4864701 0.4910135 0.4996905 0.5661989 0.6017256 0.6372842 0.6967219 0.7193203 0.8208061 0.8664419 0.9097464 0.9368752 0.9692498 0.9992916 1.0219316 1.0827364 1.1278801 1.1415468 1.1602797 1.1669672 1.1790995 1.1970697 1.2472433 1.2612614 1.2802350 1.3225776 1.3719550 1.4059785 1.4631913 1.5328287 1.5950753 1.6217328 1.6604419 1.7193868 1.7446397 1.7917011 1.8362503 1.8780084 1.8959308 1.9231377 1.9918515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.56000 6461 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850573 -3.3842513 -3.3807460 -3.3799502 -3.3766557 -3.3757284 -2.0032901 -2.0032454 -2.0031993 -2.0031869 -2.0031447 -2.0030866 -2.0022961 -2.0022749 -2.0022156 -2.0021677 -1.4594486 -0.4052913 -0.3769819 -0.3636276 -0.2672765 -0.1977055 0.2341379 0.2742107 0.3099655 0.3117773 0.3468736 0.3614838 0.3753062 0.4539555 0.4690500 0.4874031 0.4916305 0.5016719 0.5622474 0.6073959 0.6308368 0.6973540 0.7187558 0.8177659 0.8734079 0.9150723 0.9485152 0.9627144 0.9857137 1.0288314 1.0705879 1.1251310 1.1443660 1.1600831 1.1710068 1.1792162 1.1922626 1.2459833 1.2606253 1.2815361 1.3219846 1.3700707 1.4040953 1.4871778 1.5272105 1.6009338 1.6136488 1.6464083 1.7316995 1.7500451 1.7772050 1.8416945 1.8734424 1.8773063 1.9219063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 866.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.118 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.56000 6462 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850799 -3.3842492 -3.3807483 -3.3799294 -3.3766581 -3.3757266 -2.0032996 -2.0032467 -2.0032103 -2.0031750 -2.0031644 -2.0030915 -2.0023017 -2.0022791 -2.0022145 -2.0021721 -1.4594771 -0.4054943 -0.3752241 -0.3649676 -0.2675937 -0.1976742 0.2338856 0.2745724 0.3104903 0.3109888 0.3474886 0.3611151 0.3757417 0.4544511 0.4687457 0.4877069 0.4918479 0.5023793 0.5608170 0.6104797 0.6274114 0.6976540 0.7185711 0.8165571 0.8762898 0.9170243 0.9566531 0.9616313 0.9736621 1.0360598 1.0628090 1.1243734 1.1453841 1.1591728 1.1740099 1.1807648 1.1874081 1.2454481 1.2603098 1.2815781 1.3214606 1.3694036 1.4032909 1.5012001 1.5203924 1.6055750 1.6078342 1.6406009 1.7349890 1.7552112 1.7696216 1.8522926 1.8606559 1.8728732 1.9214044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.34000 0.58000 6463 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854586 -3.3847096 -3.3803842 -3.3796450 -3.3762558 -3.3760948 -2.0034030 -2.0033672 -2.0031955 -2.0031794 -2.0029831 -2.0029442 -2.0023791 -2.0023138 -2.0021906 -2.0020976 -1.4528468 -0.4104827 -0.3966780 -0.3675342 -0.2170291 -0.2013839 0.2015441 0.2105574 0.3219626 0.3378946 0.3453288 0.3750938 0.3932554 0.4109694 0.4179223 0.4423424 0.4611314 0.4766305 0.5233033 0.5447163 0.5720456 0.5982342 0.8346587 0.8383218 0.8741689 0.9180659 0.9624255 0.9870086 1.1039857 1.1361655 1.1620765 1.1749707 1.1860867 1.2022344 1.2057843 1.2184147 1.2503241 1.2709525 1.3094917 1.3397247 1.3593184 1.4101474 1.4226416 1.4954197 1.5103250 1.6306017 1.6849369 1.7559697 1.7922418 1.7992592 1.8287990 1.8581044 1.8962070 1.9358067 1.9631990 1.9906061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.36000 0.58000 6464 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855030 -3.3847140 -3.3803797 -3.3796032 -3.3762600 -3.3760902 -2.0033930 -2.0033797 -2.0031936 -2.0031812 -2.0029756 -2.0029457 -2.0023908 -2.0023115 -2.0021950 -2.0020951 -1.4527989 -0.4080963 -0.3992906 -0.3674822 -0.2173972 -0.2006227 0.2009208 0.2099669 0.3216590 0.3403231 0.3435726 0.3756413 0.3929741 0.4122589 0.4166284 0.4416055 0.4609183 0.4768941 0.5233606 0.5459840 0.5680465 0.5976911 0.8349328 0.8403855 0.8803396 0.9105270 0.9612761 0.9842994 1.1064303 1.1469501 1.1574659 1.1752688 1.1964695 1.2027173 1.2059691 1.2159348 1.2423153 1.2686348 1.3122708 1.3607167 1.3697645 1.3891021 1.4131482 1.4946179 1.5054145 1.6328871 1.6897900 1.7642332 1.7886032 1.8140532 1.8268753 1.8578766 1.8984520 1.9297928 1.9653135 1.9778719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.74000 0.58000 6465 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842438 -3.3841930 -3.3808191 -3.3807690 -3.3765577 -3.3758189 -2.0033146 -2.0032317 -2.0032212 -2.0031640 -2.0031345 -2.0030548 -2.0023198 -2.0022599 -2.0022070 -2.0021454 -1.4581926 -0.4062925 -0.3941339 -0.3539533 -0.2543685 -0.1989892 0.2439219 0.2574150 0.3121066 0.3202472 0.3271680 0.3617850 0.3751201 0.4449422 0.4675309 0.4744386 0.4784766 0.4877766 0.5850168 0.5942607 0.6463732 0.6938307 0.7294124 0.8153786 0.8650270 0.8881746 0.9022264 0.9358316 1.0447017 1.0662815 1.1288078 1.1474005 1.1521343 1.1592983 1.1709907 1.1930673 1.2254758 1.2544127 1.2602142 1.2810326 1.3132480 1.3545327 1.4070535 1.4359902 1.5222015 1.5341512 1.6259519 1.6675751 1.7238340 1.7970734 1.8517512 1.8727908 1.9414493 1.9440963 1.9941633 1.9950518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.58000 6466 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844582 -3.3841916 -3.3808168 -3.3805532 -3.3765815 -3.3757966 -2.0033088 -2.0032282 -2.0032206 -2.0031606 -2.0031302 -2.0030641 -2.0023212 -2.0022687 -2.0022094 -2.0021464 -1.4584825 -0.4029010 -0.3951620 -0.3547123 -0.2568698 -0.1988604 0.2423315 0.2613791 0.3111663 0.3188194 0.3302631 0.3644546 0.3720034 0.4463414 0.4689789 0.4774959 0.4825167 0.4894624 0.5858215 0.5894608 0.6476006 0.6947705 0.7272440 0.8162474 0.8666836 0.8821187 0.9078767 0.9456834 1.0380949 1.0616057 1.1153745 1.1416931 1.1530441 1.1605929 1.1770825 1.1885768 1.2094096 1.2555461 1.2597816 1.2791624 1.3182263 1.3642190 1.4014239 1.4317958 1.5277556 1.5482639 1.6289459 1.6690484 1.7145415 1.7786582 1.8457429 1.8720732 1.9175208 1.9353476 1.9755048 1.9879292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.58000 6467 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846614 -3.3841717 -3.3808337 -3.3803492 -3.3766021 -3.3757774 -2.0033087 -2.0032328 -2.0032147 -2.0031739 -2.0031364 -2.0030678 -2.0023193 -2.0022779 -2.0022137 -2.0021538 -1.4587325 -0.4017540 -0.3934520 -0.3561018 -0.2591503 -0.1987259 0.2406905 0.2649543 0.3104374 0.3173762 0.3335450 0.3669546 0.3693786 0.4478532 0.4697613 0.4802272 0.4856306 0.4915624 0.5825328 0.5887166 0.6468978 0.6941488 0.7251997 0.8204587 0.8602862 0.8862837 0.9161953 0.9576162 1.0248438 1.0570747 1.1041675 1.1378978 1.1529133 1.1584978 1.1776924 1.1854654 1.2009774 1.2540071 1.2602413 1.2786755 1.3199248 1.3757750 1.4007775 1.4280001 1.5266486 1.5658274 1.6322407 1.6763853 1.7023218 1.7652572 1.8346886 1.8666694 1.8951097 1.9286838 1.9565792 1.9847688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.58000 6468 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848289 -3.3841544 -3.3808488 -3.3801813 -3.3766187 -3.3757621 -2.0033018 -2.0032333 -2.0032099 -2.0031692 -2.0031366 -2.0030682 -2.0023210 -2.0022813 -2.0022177 -2.0021513 -1.4589381 -0.4024405 -0.3894960 -0.3581058 -0.2611168 -0.1985939 0.2392439 0.2679177 0.3099906 0.3159473 0.3366971 0.3665340 0.3699058 0.4495489 0.4699196 0.4825405 0.4874005 0.4943092 0.5759938 0.5920677 0.6437003 0.6935371 0.7234733 0.8230160 0.8575635 0.8942143 0.9247774 0.9698433 1.0128341 1.0433135 1.0986462 1.1367356 1.1487221 1.1582021 1.1710381 1.1844638 1.2003546 1.2516333 1.2603156 1.2796138 1.3197916 1.3787033 1.4057116 1.4333639 1.5261678 1.5788808 1.6318942 1.6868030 1.6922803 1.7578260 1.8190035 1.8532706 1.8838568 1.9235181 1.9395640 1.9852101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.58000 6469 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849569 -3.3841411 -3.3808604 -3.3800537 -3.3766316 -3.3757504 -2.0033093 -2.0032454 -2.0032105 -2.0031830 -2.0031403 -2.0030974 -2.0023268 -2.0022860 -2.0022284 -2.0021717 -1.4590957 -0.4033866 -0.3850130 -0.3606401 -0.2626802 -0.1984779 0.2381044 0.2701742 0.3098850 0.3145395 0.3394364 0.3646987 0.3719517 0.4513645 0.4695429 0.4843410 0.4883266 0.4970526 0.5698246 0.5967101 0.6381900 0.6937299 0.7222185 0.8204503 0.8627393 0.9029403 0.9335557 0.9769441 1.0068662 1.0259111 1.0912578 1.1367464 1.1446207 1.1611087 1.1653694 1.1830341 1.1993236 1.2492038 1.2596840 1.2811702 1.3185491 1.3762843 1.4045167 1.4539140 1.5253409 1.5887869 1.6275013 1.6691238 1.7123523 1.7549273 1.7999084 1.8443756 1.8759951 1.9137470 1.9284325 1.9900477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.84000 0.58000 6470 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850434 -3.3841319 -3.3808676 -3.3799668 -3.3766404 -3.3757424 -2.0032852 -2.0032451 -2.0032028 -2.0031871 -2.0031444 -2.0030840 -2.0022863 -2.0022772 -2.0022155 -2.0021611 -1.4592024 -0.4041171 -0.3807766 -0.3634507 -0.2637656 -0.1983911 0.2373288 0.2716879 0.3101296 0.3132231 0.3414882 0.3633467 0.3735007 0.4530515 0.4688657 0.4855879 0.4888566 0.4991747 0.5650231 0.6021524 0.6314956 0.6945192 0.7213723 0.8163432 0.8703449 0.9110130 0.9435069 0.9748948 0.9970068 1.0239530 1.0788049 1.1358030 1.1462102 1.1601017 1.1678573 1.1822019 1.1956073 1.2479618 1.2592087 1.2829366 1.3177400 1.3737688 1.4018279 1.4785937 1.5225738 1.5974884 1.6210814 1.6523048 1.7309070 1.7550938 1.7826820 1.8449546 1.8698743 1.8953770 1.9253790 1.9988388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1072.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.364 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.86000 0.58000 6471 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850880 -3.3841279 -3.3808717 -3.3799238 -3.3766454 -3.3757386 -2.0033035 -2.0032487 -2.0032033 -2.0031982 -2.0031678 -2.0030888 -2.0023013 -2.0022798 -2.0022183 -2.0021705 -1.4592562 -0.4045029 -0.3777362 -0.3657510 -0.2643219 -0.1983450 0.2369361 0.2724419 0.3106182 0.3121732 0.3425917 0.3626218 0.3743243 0.4541277 0.4683049 0.4862158 0.4891102 0.5003211 0.5623805 0.6069261 0.6258620 0.6951991 0.7209070 0.8137669 0.8753018 0.9159767 0.9549652 0.9718231 0.9798108 1.0351895 1.0654803 1.1350945 1.1501121 1.1548432 1.1753646 1.1814290 1.1894524 1.2468969 1.2587389 1.2834946 1.3170149 1.3722446 1.4002226 1.5001849 1.5150010 1.6054476 1.6140733 1.6402930 1.7423345 1.7567567 1.7707278 1.8544198 1.8660452 1.8758090 1.9241393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 844.605 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.34000 0.60000 6472 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854717 -3.3845795 -3.3805092 -3.3796292 -3.3762716 -3.3760789 -2.0033911 -2.0033614 -2.0031943 -2.0031794 -2.0029835 -2.0029418 -2.0023565 -2.0022946 -2.0021740 -2.0020848 -1.4530342 -0.4090755 -0.3970566 -0.3682141 -0.2188432 -0.2006391 0.2019878 0.2130456 0.3212759 0.3392674 0.3444725 0.3725102 0.3928629 0.4130711 0.4184323 0.4427960 0.4607006 0.4765195 0.5280568 0.5527139 0.5704714 0.6015380 0.8332209 0.8392719 0.8740287 0.9067778 0.9542430 0.9827535 1.1103110 1.1398869 1.1581367 1.1735039 1.1913298 1.2000795 1.2080624 1.2201234 1.2487265 1.2751132 1.3073170 1.3438174 1.3592896 1.3944331 1.4080442 1.4897416 1.4974526 1.6287628 1.6919358 1.7591161 1.7843751 1.8129814 1.8403642 1.8578510 1.9043140 1.9394324 1.9638590 1.9932720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.64000 0.36000 0.60000 6473 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854944 -3.3845816 -3.3805070 -3.3796088 -3.3762736 -3.3760769 -2.0033907 -2.0033697 -2.0031942 -2.0031827 -2.0029781 -2.0029491 -2.0023654 -2.0023091 -2.0021716 -2.0020819 -1.4530120 -0.4076114 -0.3986281 -0.3681981 -0.2190290 -0.2002612 0.2016911 0.2127537 0.3211194 0.3409902 0.3431168 0.3727468 0.3926893 0.4139608 0.4175462 0.4424084 0.4606546 0.4766178 0.5280766 0.5545506 0.5673968 0.6012879 0.8339244 0.8397846 0.8781724 0.9018636 0.9532432 0.9813774 1.1126929 1.1500069 1.1500158 1.1730242 1.1994061 1.2004484 1.2047676 1.2206799 1.2438310 1.2738722 1.3089824 1.3607289 1.3629501 1.3799043 1.4014225 1.4923834 1.4923924 1.6295749 1.6959497 1.7641370 1.7771953 1.8209900 1.8414396 1.8581819 1.9042556 1.9381807 1.9691882 1.9837864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.60000 6474 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841313 -3.3840738 -3.3809408 -3.3808855 -3.3765315 -3.3758439 -2.0033260 -2.0032354 -2.0032236 -2.0031610 -2.0031356 -2.0030509 -2.0023274 -2.0022660 -2.0022054 -2.0021423 -1.4578857 -0.4101856 -0.3924385 -0.3535053 -0.2514574 -0.1991970 0.2451848 0.2525598 0.3131771 0.3217897 0.3253218 0.3590313 0.3784444 0.4434238 0.4656331 0.4712112 0.4743090 0.4868964 0.5854985 0.5983300 0.6429773 0.6929387 0.7286351 0.8172543 0.8603855 0.8940316 0.8984907 0.9266157 1.0430602 1.0805718 1.1447051 1.1496663 1.1529122 1.1595031 1.1732330 1.1969313 1.2396485 1.2508738 1.2625224 1.2832654 1.3089317 1.3510075 1.4143567 1.4375245 1.4976640 1.5278589 1.6196394 1.6667712 1.7314072 1.8193969 1.8526300 1.8757906 1.9523011 1.9653317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.60000 6475 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843573 -3.3840734 -3.3809381 -3.3806567 -3.3765568 -3.3758196 -2.0033088 -2.0032331 -2.0032245 -2.0031549 -2.0031329 -2.0030582 -2.0023220 -2.0022696 -2.0022075 -2.0021448 -1.4581738 -0.4061130 -0.3943832 -0.3542544 -0.2537141 -0.1991522 0.2442601 0.2567655 0.3120993 0.3206435 0.3268995 0.3618128 0.3750947 0.4447226 0.4672532 0.4744071 0.4785541 0.4886878 0.5851605 0.5936901 0.6451031 0.6934284 0.7279644 0.8174240 0.8621505 0.8825270 0.9062700 0.9357323 1.0467524 1.0681357 1.1305824 1.1451828 1.1558609 1.1625906 1.1764565 1.1925562 1.2248308 1.2529635 1.2588522 1.2814122 1.3134931 1.3600980 1.4084518 1.4317684 1.5109292 1.5359123 1.6227290 1.6674628 1.7220885 1.8000372 1.8505395 1.8753770 1.9349184 1.9466442 1.9880944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.60000 6476 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845779 -3.3840517 -3.3809564 -3.3804353 -3.3765787 -3.3757992 -2.0033088 -2.0032301 -2.0032181 -2.0031645 -2.0031313 -2.0030582 -2.0023183 -2.0022652 -2.0022145 -2.0021526 -1.4584270 -0.4026350 -0.3952074 -0.3556271 -0.2558122 -0.1990979 0.2430425 0.2608280 0.3112103 0.3192308 0.3291236 0.3645934 0.3720571 0.4461342 0.4682755 0.4773400 0.4822156 0.4904684 0.5847203 0.5888526 0.6454651 0.6920924 0.7272963 0.8208820 0.8583186 0.8806323 0.9153620 0.9476698 1.0404900 1.0616517 1.1152636 1.1408507 1.1544227 1.1646630 1.1818742 1.1878929 1.2105799 1.2544926 1.2573066 1.2804947 1.3153157 1.3738737 1.4045565 1.4262283 1.5137217 1.5529911 1.6280304 1.6720676 1.7104544 1.7842763 1.8416765 1.8759378 1.9060209 1.9367866 1.9722295 1.9949907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.78000 0.60000 6477 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847643 -3.3840329 -3.3809726 -3.3802490 -3.3765975 -3.3757819 -2.0033151 -2.0032354 -2.0032145 -2.0031638 -2.0031347 -2.0030678 -2.0023227 -2.0022706 -2.0022156 -2.0021528 -1.4586408 -0.4014645 -0.3932571 -0.3576166 -0.2576760 -0.1990320 0.2418984 0.2643376 0.3105881 0.3177584 0.3315735 0.3672009 0.3694251 0.4477828 0.4687450 0.4799003 0.4846588 0.4925981 0.5797066 0.5892717 0.6433280 0.6907614 0.7263750 0.8237519 0.8539291 0.8871346 0.9241312 0.9615465 1.0286748 1.0520421 1.1062904 1.1375861 1.1546824 1.1613603 1.1775693 1.1880075 1.2038182 1.2534122 1.2573919 1.2806685 1.3154237 1.3824753 1.4053193 1.4272926 1.5149963 1.5684843 1.6318603 1.6837282 1.6961721 1.7735203 1.8279309 1.8662528 1.8875250 1.9302636 1.9573098 1.9898623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1114.185 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.80000 0.60000 6478 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849120 -3.3840174 -3.3809856 -3.3801010 -3.3766123 -3.3757678 -2.0033047 -2.0032326 -2.0032067 -2.0031672 -2.0031374 -2.0030663 -2.0023207 -2.0022686 -2.0022139 -2.0021496 -1.4588113 -0.4020234 -0.3892180 -0.3601640 -0.2592255 -0.1989618 0.2409602 0.2671314 0.3102933 0.3162686 0.3339760 0.3671080 0.3696258 0.4496798 0.4686607 0.4819953 0.4858766 0.4949860 0.5733851 0.5926086 0.6385542 0.6905001 0.7254529 0.8207575 0.8578760 0.8964237 0.9324372 0.9751061 1.0186488 1.0348386 1.0998635 1.1368896 1.1531808 1.1586928 1.1724124 1.1872876 1.2018040 1.2514152 1.2575025 1.2820576 1.3146278 1.3819035 1.4032752 1.4447354 1.5163198 1.5809351 1.6313909 1.6791282 1.7026103 1.7674511 1.8092432 1.8517295 1.8796492 1.9255868 1.9428828 1.9888913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.82000 0.60000 6479 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3840062 -3.3809955 -3.3799940 -3.3766233 -3.3757579 -2.0033050 -2.0032471 -2.0032082 -2.0031813 -2.0031443 -2.0030932 -2.0023072 -2.0022736 -2.0022239 -2.0021629 -1.4589354 -0.4027828 -0.3848278 -0.3631011 -0.2603888 -0.1988996 0.2402777 0.2691391 0.3103469 0.3148321 0.3360296 0.3654403 0.3714306 0.4516623 0.4680975 0.4835376 0.4863757 0.4970849 0.5679925 0.5972886 0.6319675 0.6912422 0.7246745 0.8151482 0.8657746 0.9069319 0.9407850 0.9828757 1.0098439 1.0219361 1.0883527 1.1396417 1.1481153 1.1634096 1.1675835 1.1863264 1.1985933 1.2495903 1.2571739 1.2837723 1.3132754 1.3787768 1.3995775 1.4680902 1.5172083 1.5915730 1.6275926 1.6610345 1.7229474 1.7644183 1.7895531 1.8453812 1.8734412 1.9143606 1.9332136 1.9940835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 896.732 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 0.60000 6480 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850858 -3.3840000 -3.3810012 -3.3799287 -3.3766304 -3.3757523 -2.0032980 -2.0032479 -2.0032113 -2.0031939 -2.0031736 -2.0030861 -2.0022904 -2.0022675 -2.0022288 -2.0021615 -1.4590107 -0.4033110 -0.3810167 -0.3659568 -0.2611100 -0.1988568 0.2398683 0.2703387 0.3106868 0.3136109 0.3374229 0.3643674 0.3725974 0.4533176 0.4673589 0.4844961 0.4865563 0.4984788 0.5643896 0.6024712 0.6252088 0.6922301 0.7241090 0.8108841 0.8720637 0.9160229 0.9506523 0.9819936 0.9916190 1.0307289 1.0730472 1.1438679 1.1453579 1.1619122 1.1723944 1.1854774 1.1930607 1.2487653 1.2568176 1.2849026 1.3124283 1.3762809 1.3972130 1.4881716 1.5171138 1.6017468 1.6223097 1.6445664 1.7400960 1.7618430 1.7751860 1.8468914 1.8711007 1.8954042 1.9299279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.364 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.86000 0.60000 6481 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851074 -3.3839973 -3.3810032 -3.3799080 -3.3766332 -3.3757503 -2.0033101 -2.0032459 -2.0032081 -2.0032032 -2.0031803 -2.0030870 -2.0023047 -2.0022737 -2.0022319 -2.0021716 -1.4590360 -0.4034956 -0.3792713 -0.3673736 -0.2613542 -0.1988416 0.2397322 0.2707389 0.3109656 0.3130318 0.3379184 0.3639911 0.3730013 0.4539958 0.4669957 0.4848119 0.4865970 0.4989633 0.5631264 0.6054047 0.6216767 0.6926724 0.7238946 0.8093549 0.8743776 0.9196351 0.9591810 0.9761173 0.9838651 1.0398002 1.0628229 1.1444537 1.1462082 1.1594456 1.1805408 1.1811015 1.1895724 1.2484860 1.2567282 1.2853385 1.3119788 1.3753650 1.3964249 1.4968691 1.5163066 1.6085085 1.6182776 1.6365194 1.7492826 1.7578079 1.7704628 1.8494038 1.8780027 1.8782406 1.9290971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.64000 0.34000 0.62000 6482 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854734 -3.3844413 -3.3806428 -3.3796261 -3.3762872 -3.3760646 -2.0033888 -2.0033704 -2.0031958 -2.0031825 -2.0029896 -2.0029519 -2.0023607 -2.0023099 -2.0021738 -2.0020847 -1.4532483 -0.4078937 -0.3970275 -0.3689795 -0.2206688 -0.2000820 0.2025815 0.2159587 0.3202826 0.3406901 0.3435547 0.3698504 0.3923525 0.4152813 0.4192785 0.4436325 0.4605692 0.4762802 0.5328126 0.5616501 0.5692199 0.6048848 0.8305470 0.8407872 0.8737359 0.8969395 0.9459841 0.9777572 1.1156615 1.1436069 1.1533076 1.1705327 1.1959507 1.1970963 1.2070448 1.2241256 1.2478096 1.2797582 1.3041358 1.3465162 1.3577276 1.3812346 1.3941577 1.4805196 1.4887759 1.6274692 1.7000288 1.7601658 1.7701482 1.8214140 1.8541642 1.8604515 1.9104797 1.9474344 1.9701875 1.9968166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.62000 6483 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840109 -3.3839479 -3.3810692 -3.3810082 -3.3765039 -3.3758693 -2.0033249 -2.0032421 -2.0032213 -2.0031457 -2.0031330 -2.0030488 -2.0023215 -2.0022694 -2.0022044 -2.0021409 -1.4575856 -0.4141078 -0.3904387 -0.3530668 -0.2489770 -0.1991838 0.2447592 0.2485022 0.3143967 0.3225665 0.3255856 0.3561838 0.3819576 0.4420038 0.4635973 0.4678861 0.4700792 0.4856995 0.5874001 0.6019731 0.6389314 0.6924682 0.7264329 0.8180600 0.8597535 0.8943640 0.9008002 0.9188367 1.0385860 1.0962519 1.1462000 1.1498874 1.1557983 1.1698254 1.1783488 1.2009132 1.2404607 1.2506619 1.2742155 1.2855645 1.3058941 1.3482998 1.4190102 1.4433211 1.4731549 1.5214979 1.6132995 1.6667290 1.7387861 1.8419881 1.8498329 1.8789848 1.9624964 1.9854209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.72000 0.62000 6484 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842497 -3.3839494 -3.3810651 -3.3807670 -3.3765305 -3.3758446 -2.0033131 -2.0032353 -2.0032265 -2.0031523 -2.0031378 -2.0030457 -2.0023277 -2.0022664 -2.0022112 -2.0021427 -1.4578670 -0.4099998 -0.3926665 -0.3537992 -0.2509752 -0.1992050 0.2454090 0.2519254 0.3131774 0.3221153 0.3252397 0.3590215 0.3784152 0.4431485 0.4652646 0.4711896 0.4745124 0.4877487 0.5858315 0.5976493 0.6419307 0.6924783 0.7270076 0.8191759 0.8584866 0.8840458 0.9061576 0.9265878 1.0458156 1.0823674 1.1418375 1.1481601 1.1580701 1.1639243 1.1797519 1.1964548 1.2391783 1.2494442 1.2607592 1.2835382 1.3091227 1.3564647 1.4140834 1.4350267 1.4891797 1.5270216 1.6164196 1.6664293 1.7295357 1.8215436 1.8532815 1.8768802 1.9512084 1.9603941 1.9987180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.62000 6485 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844860 -3.3839258 -3.3810853 -3.3805303 -3.3765542 -3.3758219 -2.0033107 -2.0032303 -2.0032199 -2.0031544 -2.0031297 -2.0030557 -2.0023227 -2.0022670 -2.0022135 -2.0021455 -1.4581186 -0.4057874 -0.3944524 -0.3551479 -0.2528566 -0.1992287 0.2447038 0.2563976 0.3121264 0.3209635 0.3260450 0.3618813 0.3751462 0.4443774 0.4663992 0.4742853 0.4785997 0.4895795 0.5846482 0.5923299 0.6433345 0.6903407 0.7279335 0.8226517 0.8553459 0.8775596 0.9157193 0.9377359 1.0491123 1.0700367 1.1274078 1.1421895 1.1537828 1.1725584 1.1840427 1.1910833 1.2251914 1.2510257 1.2570542 1.2822708 1.3108965 1.3708601 1.4091096 1.4271350 1.4972741 1.5413958 1.6225852 1.6691283 1.7185858 1.8037025 1.8470011 1.8804291 1.9214643 1.9464693 1.9840249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.62000 6486 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839050 -3.3811032 -3.3803260 -3.3765747 -3.3758030 -2.0033175 -2.0032364 -2.0032192 -2.0031652 -2.0031349 -2.0030594 -2.0023227 -2.0022800 -2.0022166 -2.0021521 -1.4583358 -0.4022105 -0.3950955 -0.3571127 -0.2545675 -0.1992378 0.2439207 0.2605177 0.3113131 0.3195387 0.3274533 0.3646278 0.3722261 0.4458692 0.4670569 0.4770709 0.4816778 0.4914383 0.5821160 0.5888172 0.6422885 0.6881340 0.7283398 0.8261022 0.8496013 0.8814880 0.9248272 0.9517769 1.0434670 1.0600530 1.1147367 1.1377344 1.1526247 1.1722961 1.1844668 1.1896529 1.2123330 1.2530286 1.2551319 1.2819700 1.3110695 1.3845195 1.4057535 1.4240815 1.5016772 1.5576744 1.6295376 1.6769076 1.7052265 1.7899120 1.8351271 1.8788521 1.8940620 1.9379687 1.9710809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.62000 6487 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848580 -3.3838879 -3.3811179 -3.3801583 -3.3765914 -3.3757870 -2.0033096 -2.0032339 -2.0032122 -2.0031610 -2.0031359 -2.0030649 -2.0023222 -2.0022721 -2.0022136 -2.0021484 -1.4585146 -0.4009754 -0.3929687 -0.3596516 -0.2560427 -0.1992293 0.2432632 0.2639604 0.3108057 0.3180212 0.3291486 0.3671019 0.3697352 0.4476970 0.4671984 0.4794368 0.4834447 0.4934778 0.5765601 0.5898112 0.6383825 0.6871987 0.7283060 0.8223052 0.8525493 0.8903354 0.9331226 0.9674998 1.0334067 1.0452669 1.1078786 1.1343001 1.1536093 1.1657886 1.1814007 1.1908978 1.2057476 1.2530567 1.2544057 1.2826985 1.3104679 1.3877165 1.4017379 1.4367981 1.5056743 1.5719909 1.6331496 1.6885255 1.6933078 1.7806521 1.8186711 1.8588502 1.8874234 1.9336134 1.9595300 1.9931913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.62000 6488 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849856 -3.3838745 -3.3811292 -3.3800302 -3.3766042 -3.3757749 -2.0033037 -2.0032324 -2.0032047 -2.0031590 -2.0031376 -2.0030659 -2.0023199 -2.0022636 -2.0022181 -2.0021382 -1.4586517 -0.4013885 -0.3889156 -0.3626478 -0.2572164 -0.1992094 0.2427795 0.2665845 0.3106333 0.3165188 0.3308522 0.3677002 0.3691859 0.4498014 0.4667920 0.4812893 0.4841431 0.4954558 0.5709451 0.5931611 0.6321570 0.6876654 0.7281071 0.8145827 0.8609258 0.9020181 0.9406961 0.9822726 1.0247197 1.0265186 1.0983040 1.1344226 1.1541489 1.1631044 1.1771919 1.1908149 1.2017703 1.2515257 1.2546846 1.2843361 1.3094055 1.3848146 1.3971330 1.4581241 1.5103499 1.5844549 1.6323862 1.6716871 1.7126242 1.7748851 1.7983817 1.8444520 1.8832965 1.9286983 1.9474057 1.9904423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 870.310 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.82000 0.62000 6489 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850737 -3.3838664 -3.3811377 -3.3799447 -3.3766137 -3.3757676 -2.0033188 -2.0032512 -2.0032177 -2.0031889 -2.0031761 -2.0030864 -2.0023042 -2.0022789 -2.0022337 -2.0021607 -1.4587446 -0.4019592 -0.3847484 -0.3658038 -0.2580328 -0.1991889 0.2424694 0.2683300 0.3107594 0.3151808 0.3322411 0.3662975 0.3706365 0.4518979 0.4659563 0.4825532 0.4842770 0.4969678 0.5666660 0.5978322 0.6249402 0.6887871 0.7278713 0.8081483 0.8682775 0.9147486 0.9483541 0.9897302 1.0048796 1.0277366 1.0829779 1.1363911 1.1534585 1.1678984 1.1724553 1.1902030 1.1963145 1.2502817 1.2544221 1.2857118 1.3080054 1.3809878 1.3940577 1.4763565 1.5166235 1.5958716 1.6289638 1.6533009 1.7320972 1.7697091 1.7808724 1.8392971 1.8808057 1.9148294 1.9395668 1.9967977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.610 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.62000 6490 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851171 -3.3838614 -3.3811416 -3.3799019 -3.3766186 -3.3757635 -2.0033168 -2.0032494 -2.0032130 -2.0031970 -2.0031816 -2.0030880 -2.0023125 -2.0022801 -2.0022319 -2.0021705 -1.4587914 -0.4022909 -0.3817275 -0.3682689 -0.2584510 -0.1991757 0.2423215 0.2692007 0.3110117 0.3142995 0.3330283 0.3655561 0.3714015 0.4533525 0.4651773 0.4832001 0.4842480 0.4977761 0.5643840 0.6023830 0.6189187 0.6896530 0.7277080 0.8046589 0.8723270 0.9237414 0.9578052 0.9810421 0.9959665 1.0386904 1.0670556 1.1375312 1.1544495 1.1674657 1.1775072 1.1862102 1.1924582 1.2498921 1.2543610 1.2866590 1.3073209 1.3787739 1.3927387 1.4856212 1.5229484 1.6064072 1.6255700 1.6379622 1.7473810 1.7603493 1.7745073 1.8394258 1.8842470 1.8967607 1.9370120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.66000 0.34000 0.64000 6491 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854634 -3.3842957 -3.3807836 -3.3796332 -3.3763025 -3.3760506 -2.0033842 -2.0033665 -2.0031928 -2.0031820 -2.0030009 -2.0029594 -2.0023588 -2.0023142 -2.0021728 -2.0020874 -1.4534855 -0.4072907 -0.3962416 -0.3698144 -0.2224907 -0.1997237 0.2033563 0.2192882 0.3189665 0.3418874 0.3427131 0.3672734 0.3917602 0.4173044 0.4207630 0.4448598 0.4606497 0.4759767 0.5375549 0.5673625 0.5722127 0.6081835 0.8269230 0.8424999 0.8718343 0.8904554 0.9383701 0.9724696 1.1167743 1.1425266 1.1545586 1.1683853 1.1911567 1.2012058 1.2042118 1.2276614 1.2489334 1.2847699 1.2993972 1.3438011 1.3544981 1.3752460 1.3833811 1.4699465 1.4817556 1.6273542 1.7072531 1.7566178 1.7601691 1.8249031 1.8517498 1.8782303 1.9169976 1.9566933 1.9769166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.526 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.68000 0.64000 6492 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838853 -3.3838179 -3.3812044 -3.3811371 -3.3764757 -3.3758981 -2.0033385 -2.0032589 -2.0032329 -2.0031536 -2.0031514 -2.0030642 -2.0023402 -2.0022791 -2.0022276 -2.0021494 -1.4572971 -0.4178738 -0.3883179 -0.3526452 -0.2469067 -0.1990041 0.2405888 0.2475633 0.3157497 0.3232593 0.3270746 0.3532754 0.3856337 0.4407181 0.4614975 0.4645099 0.4657822 0.4841319 0.5905754 0.6051466 0.6342746 0.6923436 0.7233380 0.8167203 0.8637312 0.8894387 0.9084965 0.9131335 1.0334162 1.1103091 1.1418578 1.1451925 1.1615254 1.1831331 1.1855133 1.2043537 1.2346801 1.2479950 1.2874542 1.2896184 1.3080476 1.3459354 1.4208116 1.4438991 1.4587871 1.5154891 1.6067261 1.6671847 1.7452310 1.8424206 1.8642397 1.8830543 1.9682348 1.9933941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.64000 6493 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841355 -3.3838189 -3.3811984 -3.3808846 -3.3765032 -3.3758706 -2.0033241 -2.0032459 -2.0032259 -2.0031490 -2.0031371 -2.0030523 -2.0023274 -2.0022718 -2.0022110 -2.0021428 -1.4575670 -0.4139283 -0.3906351 -0.3533536 -0.2486560 -0.1990521 0.2448846 0.2478803 0.3144031 0.3226827 0.3258138 0.3561410 0.3819201 0.4416680 0.4631449 0.4678699 0.4704283 0.4864686 0.5878276 0.6012269 0.6381438 0.6919082 0.7246532 0.8196285 0.8588661 0.8844843 0.9073925 0.9194147 1.0418237 1.0979077 1.1390906 1.1559499 1.1624495 1.1663025 1.1869857 1.2003797 1.2393167 1.2501568 1.2720337 1.2857144 1.3060333 1.3535833 1.4168631 1.4427877 1.4660395 1.5196174 1.6100839 1.6662290 1.7364493 1.8411682 1.8548000 1.8783957 1.9629947 1.9755412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.72000 0.64000 6494 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843865 -3.3837941 -3.3812195 -3.3806323 -3.3765281 -3.3758462 -2.0033101 -2.0032343 -2.0032231 -2.0031414 -2.0031310 -2.0030447 -2.0023236 -2.0022731 -2.0022103 -2.0021411 -1.4578121 -0.4096667 -0.3927122 -0.3546714 -0.2503062 -0.1991329 0.2455891 0.2517182 0.3131856 0.3219488 0.3250867 0.3590416 0.3784463 0.4426538 0.4642960 0.4711073 0.4748936 0.4885256 0.5852731 0.5961262 0.6405831 0.6889492 0.7269088 0.8243788 0.8543137 0.8759024 0.9166222 0.9288408 1.0490375 1.0846327 1.1333604 1.1468554 1.1561962 1.1744185 1.1894845 1.1949531 1.2397764 1.2477044 1.2580747 1.2841607 1.3071385 1.3675932 1.4116122 1.4327528 1.4782578 1.5313699 1.6164703 1.6675456 1.7263199 1.8226154 1.8518610 1.8820370 1.9386148 1.9560318 1.9948831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.64000 6495 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846077 -3.3837715 -3.3812392 -3.3804109 -3.3765502 -3.3758251 -2.0033105 -2.0032317 -2.0032182 -2.0031501 -2.0031302 -2.0030517 -2.0023136 -2.0022671 -2.0022131 -2.0021495 -1.4580278 -0.4053221 -0.3943380 -0.3566025 -0.2518299 -0.1992123 0.2452113 0.2563935 0.3121768 0.3208591 0.3250542 0.3618557 0.3752990 0.4438938 0.4650528 0.4740856 0.4785165 0.4904213 0.5827522 0.5911709 0.6406454 0.6857863 0.7287714 0.8298435 0.8459982 0.8771345 0.9264021 0.9418085 1.0513545 1.0717326 1.1229733 1.1372022 1.1537308 1.1805764 1.1898968 1.1915609 1.2260436 1.2487604 1.2554377 1.2832791 1.3072808 1.3841532 1.4059296 1.4257971 1.4867086 1.5470327 1.6250952 1.6723814 1.7140893 1.8065187 1.8412355 1.8876646 1.9051660 1.9460438 1.9815865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.76000 0.64000 6496 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847946 -3.3837524 -3.3812558 -3.3802248 -3.3765689 -3.3758077 -2.0033190 -2.0032331 -2.0032152 -2.0031494 -2.0031329 -2.0030571 -2.0023179 -2.0022737 -2.0022135 -2.0021496 -1.4582102 -0.4016341 -0.3948291 -0.3591170 -0.2531811 -0.1992725 0.2448577 0.2605816 0.3114364 0.3194990 0.3256146 0.3644316 0.3725577 0.4455180 0.4653527 0.4766958 0.4808948 0.4923106 0.5787468 0.5889696 0.6377109 0.6840070 0.7299920 0.8256806 0.8475198 0.8848755 0.9350399 0.9578628 1.0458990 1.0577242 1.1148217 1.1316714 1.1528324 1.1752486 1.1898413 1.1930148 1.2137507 1.2506392 1.2541355 1.2835622 1.3067006 1.3930746 1.3996245 1.4318081 1.4938328 1.5623571 1.6325682 1.6831357 1.6998636 1.7942383 1.8268288 1.8689126 1.8959671 1.9407071 1.9706294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.987 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.64000 6497 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849423 -3.3837377 -3.3812694 -3.3800770 -3.3765842 -3.3757939 -2.0033124 -2.0032352 -2.0032229 -2.0031571 -2.0031532 -2.0030654 -2.0023344 -2.0022835 -2.0022352 -2.0021489 -1.4583558 -0.4002929 -0.3926037 -0.3621307 -0.2543059 -0.1993092 0.2446264 0.2639821 0.3109920 0.3180612 0.3265246 0.3665769 0.3703431 0.4475489 0.4651005 0.4788317 0.4820111 0.4941724 0.5735584 0.5901725 0.6320364 0.6839771 0.7308475 0.8152047 0.8567659 0.8965242 0.9425503 0.9752536 1.0350818 1.0413823 1.1077321 1.1284126 1.1538506 1.1691051 1.1875675 1.1940993 1.2061919 1.2513812 1.2529665 1.2847342 1.3054176 1.3904493 1.3947909 1.4500212 1.5018599 1.5761474 1.6352719 1.6827126 1.7016212 1.7854916 1.8082201 1.8461059 1.8947148 1.9388635 1.9616162 1.9937351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.482 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.80000 0.64000 6498 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850502 -3.3837271 -3.3812792 -3.3799696 -3.3765948 -3.3757839 -2.0033074 -2.0032347 -2.0032286 -2.0031772 -2.0031648 -2.0030625 -2.0023156 -2.0022833 -2.0022343 -2.0021407 -1.4584618 -0.4005456 -0.3886325 -0.3654431 -0.2551522 -0.1993272 0.2445054 0.2664463 0.3108334 0.3167380 0.3274985 0.3676957 0.3692044 0.4498536 0.4642602 0.4804166 0.4822751 0.4957528 0.5689953 0.5935724 0.6247676 0.6850279 0.7315190 0.8061304 0.8651435 0.9110579 0.9491414 0.9907680 1.0165673 1.0334524 1.0938891 1.1287358 1.1574422 1.1683085 1.1826219 1.1947049 1.2001404 1.2514260 1.2523564 1.2862950 1.3042046 1.3843022 1.3925975 1.4669756 1.5130072 1.5889056 1.6339032 1.6649699 1.7218890 1.7783111 1.7885482 1.8342974 1.8925901 1.9316650 1.9530177 1.9905382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.370 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.64000 6499 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851167 -3.3837203 -3.3812862 -3.3799056 -3.3766023 -3.3757783 -2.0033229 -2.0032543 -2.0032264 -2.0031915 -2.0031778 -2.0030872 -2.0023231 -2.0022832 -2.0022368 -2.0021627 -1.4585262 -0.4009296 -0.3849070 -0.3685375 -0.2556779 -0.1993339 0.2444562 0.2679245 0.3108679 0.3157524 0.3282414 0.3671118 0.3697714 0.4519836 0.4630917 0.4813859 0.4821837 0.4967835 0.5659832 0.5982012 0.6174745 0.6861718 0.7319940 0.8001322 0.8706052 0.9253165 0.9559628 0.9900235 1.0063088 1.0362718 1.0763886 1.1294144 1.1612523 1.1730027 1.1779758 1.1914972 1.1956209 1.2513758 1.2518365 1.2876314 1.3030247 1.3800682 1.3911204 1.4763944 1.5257482 1.6011539 1.6307531 1.6469445 1.7397687 1.7666177 1.7789412 1.8306177 1.8933220 1.9157306 1.9480147 1.9987326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1752.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.219 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.64000 6500 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851385 -3.3837181 -3.3812882 -3.3798843 -3.3766046 -3.3757763 -2.0033224 -2.0032547 -2.0032242 -2.0031921 -2.0031827 -2.0030884 -2.0023263 -2.0022928 -2.0022349 -2.0021697 -1.4585478 -0.4010792 -0.3831906 -0.3700213 -0.2558561 -0.1993353 0.2444444 0.2684163 0.3109189 0.3153747 0.3285207 0.3667849 0.3700907 0.4529588 0.4624521 0.4817133 0.4821130 0.4971402 0.5649422 0.6012638 0.6134692 0.6866492 0.7321700 0.7980349 0.8724888 0.9317905 0.9627395 0.9783712 1.0068537 1.0439739 1.0646849 1.1296411 1.1630348 1.1742604 1.1822699 1.1833895 1.1956752 1.2513507 1.2517111 1.2880875 1.3026136 1.3785910 1.3907036 1.4791223 1.5318244 1.6089178 1.6288979 1.6367919 1.7535689 1.7536151 1.7774131 1.8303214 1.8993716 1.9022340 1.9465774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.8 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.66000 6501 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3836814 -3.3813429 -3.3812694 -3.3764448 -3.3759263 -2.0033258 -2.0032492 -2.0032308 -2.0031435 -2.0031152 -2.0030484 -2.0023272 -2.0022617 -2.0022238 -2.0021223 -1.4570248 -0.4213960 -0.3861675 -0.3522461 -0.2451904 -0.1987423 0.2353237 0.2474673 0.3172533 0.3245725 0.3287880 0.3503511 0.3894693 0.4396134 0.4594277 0.4611591 0.4614253 0.4822567 0.5948202 0.6078660 0.6290958 0.6924304 0.7199201 0.8140237 0.8707115 0.8838184 0.9096773 0.9174596 1.0282820 1.1198222 1.1401607 1.1409146 1.1651325 1.1871406 1.2010809 1.2087767 1.2292579 1.2443528 1.2894726 1.2943781 1.3247210 1.3441325 1.4185019 1.4259464 1.4710879 1.5107508 1.6011129 1.6683725 1.7504684 1.8297038 1.8862140 1.8879123 1.9621422 1.9766686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.66000 6502 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836836 -3.3813368 -3.3810086 -3.3764742 -3.3758985 -2.0033298 -2.0032401 -2.0032308 -2.0031446 -2.0031345 -2.0030559 -2.0023294 -2.0022713 -2.0022254 -2.0021301 -1.4572787 -0.4177028 -0.3884814 -0.3529250 -0.2467252 -0.1987581 0.2404237 0.2471783 0.3157697 0.3233263 0.3274409 0.3532089 0.3855902 0.4403240 0.4609353 0.4644902 0.4663388 0.4848240 0.5909504 0.6044127 0.6338177 0.6916470 0.7214166 0.8180464 0.8635838 0.8832360 0.9074671 0.9175922 1.0370157 1.1116751 1.1352106 1.1544076 1.1643072 1.1773491 1.1962821 1.2045552 1.2339973 1.2476509 1.2859702 1.2899283 1.3076120 1.3511424 1.4182443 1.4404470 1.4565647 1.5134624 1.6038973 1.6667416 1.7424793 1.8435618 1.8678757 1.8817677 1.9680329 1.9883524 1.9960333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.109 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.70000 0.66000 6503 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842802 -3.3836577 -3.3813593 -3.3807415 -3.3765010 -3.3758723 -2.0033257 -2.0032463 -2.0032283 -2.0031387 -2.0031347 -2.0030555 -2.0023300 -2.0022628 -2.0022081 -2.0021369 -1.4575125 -0.4135950 -0.3906538 -0.3542055 -0.2481538 -0.1988545 0.2448708 0.2477586 0.3143864 0.3221002 0.3262904 0.3561219 0.3819284 0.4410104 0.4620559 0.4678252 0.4711562 0.4871330 0.5868981 0.5997772 0.6372942 0.6879251 0.7244351 0.8242600 0.8577098 0.8747867 0.9147717 0.9246221 1.0458266 1.0998198 1.1304297 1.1578659 1.1596163 1.1728568 1.1963528 1.2000129 1.2388669 1.2498635 1.2683030 1.2860740 1.3047584 1.3644998 1.4124246 1.4423852 1.4578655 1.5228818 1.6099442 1.6670618 1.7332721 1.8380728 1.8576920 1.8828813 1.9547420 1.9636203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1232.639 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.72000 0.66000 6504 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845173 -3.3836338 -3.3813798 -3.3805045 -3.3765247 -3.3758493 -2.0033208 -2.0032399 -2.0032271 -2.0031459 -2.0031330 -2.0030436 -2.0023243 -2.0022683 -2.0022137 -2.0021432 -1.4577219 -0.4091924 -0.3925715 -0.3560948 -0.2494758 -0.1989812 0.2457024 0.2519987 0.3131810 0.3209136 0.3253214 0.3589764 0.3785587 0.4419330 0.4628629 0.4709725 0.4752518 0.4892200 0.5831849 0.5946597 0.6384660 0.6838084 0.7274498 0.8322839 0.8466166 0.8737723 0.9269792 0.9338239 1.0522355 1.0869866 1.1249295 1.1423332 1.1567459 1.1827243 1.1925252 1.1984833 1.2411333 1.2450965 1.2550791 1.2845648 1.3043425 1.3819749 1.4051440 1.4324698 1.4706757 1.5369399 1.6190374 1.6697001 1.7223290 1.8220994 1.8473954 1.8915026 1.9200995 1.9534196 1.9919022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.66000 6505 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847220 -3.3836130 -3.3813982 -3.3803002 -3.3765450 -3.3758302 -2.0033215 -2.0032383 -2.0032266 -2.0031472 -2.0031364 -2.0030529 -2.0023172 -2.0022726 -2.0022146 -2.0021417 -1.4579029 -0.4047283 -0.3940377 -0.3585718 -0.2506691 -0.1991030 0.2456681 0.2568823 0.3121937 0.3197769 0.3246005 0.3616340 0.3755750 0.4432470 0.4632775 0.4738002 0.4782191 0.4911732 0.5795488 0.5904526 0.6365814 0.6810892 0.7299178 0.8311652 0.8434828 0.8802034 0.9375315 0.9478135 1.0524760 1.0733554 1.1186285 1.1316891 1.1545015 1.1829610 1.1919521 1.1985396 1.2264340 1.2464740 1.2542351 1.2841247 1.3036288 1.3961086 1.3975513 1.4313580 1.4812942 1.5524353 1.6293508 1.6766880 1.7094556 1.8077610 1.8337250 1.8819835 1.9032206 1.9462152 1.9799200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.66000 6506 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835957 -3.3814133 -3.3801330 -3.3765621 -3.3758141 -2.0033159 -2.0032339 -2.0032244 -2.0031547 -2.0031421 -2.0030521 -2.0023172 -2.0022692 -2.0022270 -2.0021392 -1.4580522 -0.4009211 -0.3944111 -0.3615741 -0.2516965 -0.1992010 0.2456823 0.2611904 0.3114317 0.3187091 0.3242032 0.3639409 0.3730708 0.4450386 0.4631712 0.4762034 0.4798777 0.4930347 0.5753418 0.5888622 0.6316182 0.6803926 0.7320393 0.8176474 0.8539003 0.8910982 0.9455084 0.9657072 1.0439895 1.0587470 1.1146755 1.1243128 1.1533213 1.1764955 1.1957038 1.1969980 1.2140534 1.2480696 1.2538611 1.2849365 1.3024033 1.3888162 1.3994307 1.4448745 1.4922483 1.5671731 1.6361600 1.6891314 1.6959626 1.7963895 1.8174560 1.8526651 1.9057692 1.9454477 1.9699258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.66000 6507 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3835826 -3.3814251 -3.3800056 -3.3765749 -3.3758020 -2.0033152 -2.0032321 -2.0032218 -2.0031692 -2.0031579 -2.0030598 -2.0023246 -2.0022676 -2.0022347 -2.0021386 -1.4581668 -0.3994306 -0.3921847 -0.3649606 -0.2525158 -0.1992697 0.2457750 0.2645962 0.3108735 0.3177750 0.3241167 0.3657122 0.3711781 0.4472855 0.4624176 0.4780833 0.4804458 0.4946868 0.5710549 0.5901845 0.6245499 0.6811633 0.7340589 0.8057456 0.8632189 0.9057987 0.9520645 0.9845239 1.0271899 1.0474231 1.1048110 1.1212226 1.1559592 1.1732744 1.1929669 1.1977733 1.2052091 1.2487417 1.2535400 1.2864792 1.3008917 1.3814988 1.3971653 1.4606702 1.5067909 1.5809191 1.6373962 1.6773314 1.7105242 1.7868797 1.7981019 1.8329052 1.9046988 1.9452005 1.9638288 1.9917061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.80000 0.66000 6508 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851058 -3.3835739 -3.3814336 -3.3799197 -3.3765842 -3.3757942 -2.0033215 -2.0032330 -2.0032285 -2.0031852 -2.0031684 -2.0030651 -2.0023151 -2.0022690 -2.0022337 -2.0021394 -1.4582445 -0.3995111 -0.3884402 -0.3684019 -0.2530870 -0.1993114 0.2458921 0.2669215 0.3105006 0.3170697 0.3242230 0.3667260 0.3700879 0.4497736 0.4610393 0.4793819 0.4804164 0.4959087 0.5677049 0.5937204 0.6167536 0.6823911 0.7359119 0.7967315 0.8698791 0.9228093 0.9574561 0.9975620 1.0109403 1.0417874 1.0875930 1.1213131 1.1628758 1.1737164 1.1877838 1.1968764 1.1986805 1.2490495 1.2533309 1.2880328 1.2995639 1.3760781 1.3949339 1.4703867 1.5245151 1.5942608 1.6347766 1.6598049 1.7301230 1.7746268 1.7841276 1.8240649 1.9038057 1.9336972 1.9609186 1.9899410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 726.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 892.109 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.66000 6509 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851496 -3.3835700 -3.3814379 -3.3798771 -3.3765888 -3.3757907 -2.0033267 -2.0032546 -2.0032290 -2.0031874 -2.0031806 -2.0030845 -2.0023178 -2.0022859 -2.0022324 -2.0021619 -1.4582837 -0.3997185 -0.3855175 -0.3710055 -0.2533803 -0.1993306 0.2459707 0.2680961 0.3103058 0.3166925 0.3243430 0.3669820 0.3697900 0.4518039 0.4595933 0.4800356 0.4802708 0.4965536 0.5659125 0.5981959 0.6100165 0.6832365 0.7371193 0.7917580 0.8733264 0.9369826 0.9631027 0.9838554 1.0163955 1.0442914 1.0705980 1.1213802 1.1691442 1.1778950 1.1837523 1.1882773 1.1991088 1.2490539 1.2531054 1.2891011 1.2985549 1.3731782 1.3937188 1.4744157 1.5376679 1.6066537 1.6301713 1.6453963 1.7457973 1.7599395 1.7803246 1.8215477 1.9061090 1.9191591 1.9582786 1.9997374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.68000 6510 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836165 -3.3835401 -3.3814859 -3.3814078 -3.3764140 -3.3759558 -2.0033232 -2.0032557 -2.0032309 -2.0031426 -2.0031016 -2.0030312 -2.0022921 -2.0022624 -2.0022154 -2.0021113 -1.4567731 -0.4246196 -0.3840552 -0.3518773 -0.2437453 -0.1985099 0.2301225 0.2474453 0.3188892 0.3263787 0.3304608 0.3474295 0.3934473 0.4386874 0.4570129 0.4572852 0.4580124 0.4801490 0.5997401 0.6101673 0.6236211 0.6925200 0.7166429 0.8111388 0.8781525 0.8786443 0.9080456 0.9279855 1.0233552 1.1199102 1.1349551 1.1472730 1.1660502 1.1898307 1.2121480 1.2126299 1.2249988 1.2427807 1.2913285 1.2946954 1.3421292 1.3464505 1.3981337 1.4272489 1.4871846 1.5078761 1.5960761 1.6700098 1.7528557 1.8122471 1.8920289 1.9069201 1.9400040 1.9723826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.68000 6511 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838864 -3.3835431 -3.3814791 -3.3811388 -3.3764444 -3.3759268 -2.0033312 -2.0032470 -2.0032300 -2.0031436 -2.0031206 -2.0030435 -2.0023111 -2.0022732 -2.0022176 -2.0021256 -1.4570065 -0.4212343 -0.3862997 -0.3525201 -0.2451193 -0.1984166 0.2351164 0.2471033 0.3172723 0.3246312 0.3292127 0.3502575 0.3894150 0.4391440 0.4586392 0.4610846 0.4623566 0.4828627 0.5948219 0.6072975 0.6291038 0.6915672 0.7178471 0.8154234 0.8704876 0.8805058 0.9056679 0.9225045 1.0321133 1.1185743 1.1359736 1.1502917 1.1665935 1.1845539 1.2061970 1.2103341 1.2290927 1.2437709 1.2883720 1.2950261 1.3228247 1.3491584 1.4158308 1.4223426 1.4701001 1.5091195 1.5982338 1.6678874 1.7470119 1.8322031 1.8850039 1.8891033 1.9630717 1.9763514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1162.715 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.68000 0.68000 6512 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841657 -3.3835164 -3.3815028 -3.3808587 -3.3764721 -3.3759001 -2.0033276 -2.0032391 -2.0032286 -2.0031382 -2.0031308 -2.0030458 -2.0023092 -2.0022677 -2.0022190 -2.0021247 -1.4572244 -0.4173709 -0.3884754 -0.3537576 -0.2463589 -0.1984675 0.2404566 0.2469147 0.3157254 0.3227758 0.3280857 0.3531591 0.3855690 0.4394932 0.4597188 0.4644904 0.4674419 0.4853865 0.5892444 0.6033304 0.6335860 0.6872336 0.7209793 0.8224909 0.8647969 0.8739912 0.9089068 0.9269586 1.0415852 1.1115539 1.1284772 1.1587808 1.1685697 1.1735198 1.2009846 1.2081607 1.2339326 1.2470027 1.2819877 1.2901999 1.3066533 1.3615443 1.4133289 1.4372685 1.4546554 1.5162917 1.6034188 1.6675352 1.7391362 1.8421468 1.8686609 1.8855487 1.9656920 1.9697971 1.9961115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.70000 0.68000 6513 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844192 -3.3834919 -3.3815254 -3.3806058 -3.3764977 -3.3758761 -2.0033183 -2.0032551 -2.0032309 -2.0031485 -2.0031360 -2.0030481 -2.0023096 -2.0022776 -2.0022246 -2.0021359 -1.4574227 -0.4131137 -0.3904918 -0.3555979 -0.2474880 -0.1985984 0.2447801 0.2481082 0.3143278 0.3209145 0.3269851 0.3560279 0.3819905 0.4400430 0.4605551 0.4677661 0.4719467 0.4876954 0.5840708 0.5984643 0.6358433 0.6822514 0.7245787 0.8311805 0.8537813 0.8711979 0.9203788 0.9342912 1.0501219 1.1012775 1.1223423 1.1525980 1.1595799 1.1815580 1.1958226 1.2063552 1.2386044 1.2497788 1.2632222 1.2860971 1.3030630 1.3789598 1.4045056 1.4419152 1.4548009 1.5281534 1.6121248 1.6688586 1.7296284 1.8343399 1.8547370 1.8930774 1.9350795 1.9591793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 932.507 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.72000 0.68000 6514 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846410 -3.3834694 -3.3815453 -3.3803843 -3.3765201 -3.3758541 -2.0033340 -2.0032482 -2.0032379 -2.0031530 -2.0031339 -2.0030476 -2.0023131 -2.0022671 -2.0022193 -2.0021429 -1.4575976 -0.4085868 -0.3922431 -0.3580268 -0.2485090 -0.1987568 0.2456823 0.2528423 0.3131032 0.3192179 0.3258675 0.3587439 0.3787740 0.4409801 0.4610658 0.4707829 0.4754560 0.4898213 0.5796758 0.5934546 0.6350438 0.6785817 0.7279439 0.8369774 0.8425195 0.8764675 0.9357460 0.9425793 1.0547547 1.0891530 1.1170816 1.1378779 1.1575164 1.1882243 1.1909806 1.2053305 1.2413430 1.2428293 1.2529112 1.2846156 1.3017154 1.3934888 1.3983999 1.4358356 1.4687568 1.5427543 1.6236998 1.6728607 1.7183251 1.8203448 1.8407278 1.8951149 1.9091933 1.9507431 1.9897790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.74000 0.68000 6515 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848273 -3.3834499 -3.3815623 -3.3801985 -3.3765387 -3.3758363 -2.0033291 -2.0032485 -2.0032299 -2.0031561 -2.0031357 -2.0030545 -2.0022999 -2.0022766 -2.0022249 -2.0021420 -1.4577458 -0.4040219 -0.3935506 -0.3609971 -0.2494065 -0.1989073 0.2459372 0.2579977 0.3119698 0.3179303 0.3247324 0.3611688 0.3759994 0.4424106 0.4610955 0.4734203 0.4776971 0.4918012 0.5758997 0.5895931 0.6309217 0.6770895 0.7311561 0.8221510 0.8527151 0.8862601 0.9487587 0.9555748 1.0511853 1.0758022 1.1135265 1.1278286 1.1544553 1.1826438 1.1957273 1.2040453 1.2252891 1.2448148 1.2538442 1.2846317 1.3002767 1.3847873 1.4058440 1.4428788 1.4820996 1.5578155 1.6343694 1.6818166 1.7053486 1.8072656 1.8250499 1.8638441 1.9149597 1.9476444 1.9785604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 837.264 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.68000 6516 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849754 -3.3834343 -3.3815761 -3.3800510 -3.3765533 -3.3758220 -2.0033176 -2.0032339 -2.0032248 -2.0031654 -2.0031454 -2.0030524 -2.0023092 -2.0022560 -2.0022280 -2.0021310 -1.4578642 -0.4000978 -0.3938430 -0.3644050 -0.2501524 -0.1990295 0.2462130 0.2625078 0.3108390 0.3172842 0.3235919 0.3631609 0.3737686 0.4443876 0.4604940 0.4755845 0.4787159 0.4935811 0.5723702 0.5882064 0.6242437 0.6774000 0.7345419 0.8079401 0.8626663 0.9001981 0.9559678 0.9750676 1.0376691 1.0637402 1.1120646 1.1172407 1.1541673 1.1787797 1.1984930 1.2021804 1.2128348 1.2460113 1.2545280 1.2860128 1.2985920 1.3763483 1.4043080 1.4575352 1.4987912 1.5723743 1.6393436 1.6885742 1.6999941 1.7957612 1.8078370 1.8365865 1.9160706 1.9532109 1.9685132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 0.68000 6517 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850837 -3.3834233 -3.3815859 -3.3799439 -3.3765639 -3.3758116 -2.0033204 -2.0032307 -2.0032090 -2.0031713 -2.0031533 -2.0030501 -2.0022870 -2.0022699 -2.0022246 -2.0021336 -1.4579505 -0.3984152 -0.3917431 -0.3680287 -0.2507145 -0.1991161 0.2464989 0.2659814 0.3097729 0.3172980 0.3224911 0.3645837 0.3721870 0.4468508 0.4591380 0.4771931 0.4789001 0.4950068 0.5692426 0.5896991 0.6163337 0.6785131 0.7381804 0.7958629 0.8703155 0.9176570 0.9614124 0.9947495 1.0186231 1.0549627 1.0994076 1.1133813 1.1599229 1.1780620 1.1965621 1.2014382 1.2030923 1.2465452 1.2549562 1.2880411 1.2970016 1.3697511 1.4014202 1.4677299 1.5199430 1.5864978 1.6384037 1.6734841 1.7190539 1.7837009 1.7906812 1.8209403 1.9143603 1.9501546 1.9691972 1.9873756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.68000 6518 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851500 -3.3834168 -3.3815919 -3.3798793 -3.3765711 -3.3758057 -2.0033244 -2.0032348 -2.0032117 -2.0031859 -2.0031641 -2.0030554 -2.0022861 -2.0022692 -2.0022307 -2.0021369 -1.4580030 -0.3983154 -0.3884580 -0.3713195 -0.2510648 -0.1991667 0.2467162 0.2681655 0.3089915 0.3177017 0.3215535 0.3653719 0.3713055 0.4495121 0.4571731 0.4781849 0.4787554 0.4959192 0.5670854 0.5935168 0.6084897 0.6795391 0.7414997 0.7871974 0.8750775 0.9362881 0.9652914 0.9937194 1.0177302 1.0497107 1.0811325 1.1132459 1.1690673 1.1790520 1.1909506 1.1950249 1.2018441 1.2467577 1.2551513 1.2899392 1.2955494 1.3655158 1.3993755 1.4727766 1.5391672 1.6006249 1.6333183 1.6579740 1.7368943 1.7676305 1.7831719 1.8146988 1.9134926 1.9362991 1.9706683 1.9898696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.68000 6519 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851721 -3.3834148 -3.3815942 -3.3798584 -3.3765735 -3.3758038 -2.0033308 -2.0032381 -2.0032259 -2.0031866 -2.0031716 -2.0030758 -2.0022915 -2.0022792 -2.0022303 -2.0021584 -1.4580207 -0.3983737 -0.3868262 -0.3728621 -0.2511838 -0.1991835 0.2467973 0.2689089 0.3087030 0.3179748 0.3211261 0.3656030 0.3710369 0.4511130 0.4558038 0.4785103 0.4786646 0.4962315 0.5663272 0.5971521 0.6034853 0.6799408 0.7429749 0.7838876 0.8766987 0.9471894 0.9680302 0.9812491 1.0269250 1.0484321 1.0706545 1.1130993 1.1754940 1.1814852 1.1839975 1.1920089 1.2020418 1.2467333 1.2551156 1.2904047 1.2946961 1.3639906 1.3985966 1.4742757 1.5471947 1.6101178 1.6276331 1.6505793 1.7469645 1.7577885 1.7812959 1.8129647 1.9139901 1.9290074 1.9689819 1.9980724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.70000 6520 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834755 -3.3833948 -3.3816336 -3.3815507 -3.3763818 -3.3759862 -2.0033342 -2.0032611 -2.0032289 -2.0031353 -2.0030950 -2.0030343 -2.0022925 -2.0022649 -2.0022134 -2.0021114 -1.4565461 -0.4275040 -0.3820390 -0.3515445 -0.2424717 -0.1984265 0.2252905 0.2475489 0.3206489 0.3283795 0.3320209 0.3445463 0.3975475 0.4379571 0.4525526 0.4544115 0.4558579 0.4779249 0.6043058 0.6121303 0.6187455 0.6923537 0.7138693 0.8087554 0.8731780 0.8862519 0.9077356 0.9401130 1.0187906 1.1153727 1.1297538 1.1554042 1.1640696 1.1914753 1.2130190 1.2156768 1.2229639 1.2491717 1.2929571 1.2949963 1.3396936 1.3598167 1.3849614 1.4341312 1.5048067 1.5076244 1.5920802 1.6720547 1.7490160 1.7947534 1.8919538 1.9161125 1.9251318 1.9740338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.70000 6521 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837534 -3.3833987 -3.3816255 -3.3812731 -3.3764131 -3.3759561 -2.0033225 -2.0032506 -2.0032263 -2.0031389 -2.0031047 -2.0030249 -2.0022977 -2.0022604 -2.0022149 -2.0021121 -1.4567550 -0.4244671 -0.3841576 -0.3521456 -0.2437510 -0.1981411 0.2299253 0.2470840 0.3189049 0.3264184 0.3309334 0.3473180 0.3933798 0.4381323 0.4559906 0.4576959 0.4588161 0.4806889 0.5986908 0.6101640 0.6243589 0.6914777 0.7144118 0.8128334 0.8745827 0.8797404 0.9053747 0.9309111 1.0273567 1.1162386 1.1395637 1.1501485 1.1664206 1.1883821 1.2113666 1.2179213 1.2259595 1.2424210 1.2896236 1.2959304 1.3397826 1.3507249 1.3960541 1.4250095 1.4855097 1.5076138 1.5933571 1.6695256 1.7489328 1.8149675 1.8901782 1.9062356 1.9437129 1.9710482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.70000 6522 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840450 -3.3833712 -3.3816504 -3.3809822 -3.3764420 -3.3759281 -2.0033280 -2.0032442 -2.0032252 -2.0031344 -2.0031191 -2.0030424 -2.0023111 -2.0022711 -2.0022161 -2.0021244 -1.4569525 -0.4209047 -0.3862717 -0.3533347 -0.2448527 -0.1980705 0.2352121 0.2467053 0.3171927 0.3241715 0.3299444 0.3501822 0.3893551 0.4381125 0.4573023 0.4611533 0.4638230 0.4833385 0.5917498 0.6070073 0.6296581 0.6867738 0.7170792 0.8203845 0.8703243 0.8758522 0.9043755 0.9317610 1.0370632 1.1128279 1.1350436 1.1557066 1.1706696 1.1799875 1.2052070 1.2171404 1.2300058 1.2424687 1.2852193 1.2952519 1.3199647 1.3588094 1.4155477 1.4177272 1.4684635 1.5123685 1.5974510 1.6686824 1.7433855 1.8337495 1.8815296 1.8912895 1.9655499 1.9736021 1.9823968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.70000 6523 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843125 -3.3833447 -3.3816744 -3.3807141 -3.3764686 -3.3759025 -2.0033213 -2.0032427 -2.0032172 -2.0031435 -2.0031221 -2.0030433 -2.0023046 -2.0022661 -2.0022152 -2.0021236 -1.4571351 -0.4168833 -0.3882972 -0.3551199 -0.2458189 -0.1981438 0.2407504 0.2467430 0.3156210 0.3217493 0.3289223 0.3530442 0.3855834 0.4382669 0.4581985 0.4645185 0.4686455 0.4858357 0.5852477 0.6025108 0.6329082 0.6811030 0.7206529 0.8293302 0.8636075 0.8697786 0.9124175 0.9379179 1.0467237 1.1078073 1.1254813 1.1592307 1.1639335 1.1806665 1.1989402 1.2142204 1.2345501 1.2463836 1.2763712 1.2901183 1.3055454 1.3754679 1.4051351 1.4375724 1.4552021 1.5215787 1.6052717 1.6692937 1.7355705 1.8394264 1.8649040 1.8935229 1.9482036 1.9626123 1.9964258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.70000 6524 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3833211 -3.3816960 -3.3804771 -3.3764922 -3.3758800 -2.0033347 -2.0032350 -2.0032237 -2.0031525 -2.0031343 -2.0030458 -2.0023112 -2.0022755 -2.0022328 -2.0021330 -1.4572991 -0.4124928 -0.3901481 -0.3574922 -0.2466752 -0.1982955 0.2446094 0.2489349 0.3141900 0.3193517 0.3277843 0.3557928 0.3821345 0.4387842 0.4587744 0.4676811 0.4726347 0.4881631 0.5797688 0.5971807 0.6331741 0.6765504 0.7243953 0.8369085 0.8502704 0.8739936 0.9265000 0.9456519 1.0542074 1.1005944 1.1168543 1.1469149 1.1602327 1.1885454 1.1928068 1.2113133 1.2384369 1.2500734 1.2581014 1.2858435 1.3014343 1.3915610 1.3974341 1.4432350 1.4577419 1.5341690 1.6165547 1.6713666 1.7260267 1.8304327 1.8488448 1.9026963 1.9168862 1.9548425 1.9987817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.70000 6525 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847557 -3.3833002 -3.3817156 -3.3802727 -3.3765137 -3.3758595 -2.0033293 -2.0032496 -2.0032254 -2.0031559 -2.0031288 -2.0030423 -2.0023036 -2.0022801 -2.0022215 -2.0021406 -1.4574413 -0.4078626 -0.3917273 -0.3604146 -0.2474284 -0.1984721 0.2454908 0.2542706 0.3127069 0.3173888 0.3265033 0.3583049 0.3791028 0.4397855 0.4589345 0.4705291 0.4754576 0.4903181 0.5755701 0.5919566 0.6299800 0.6742002 0.7282842 0.8280831 0.8536617 0.8824541 0.9439897 0.9536252 1.0557027 1.0904817 1.1107107 1.1348352 1.1570799 1.1868787 1.1950036 1.2089876 1.2364172 1.2441377 1.2530679 1.2846315 1.2994414 1.3816620 1.4105106 1.4444819 1.4723810 1.5486209 1.6295334 1.6765314 1.7147152 1.8176043 1.8325367 1.8773079 1.9206227 1.9488812 1.9879197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.70000 6526 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849237 -3.3832826 -3.3817315 -3.3801065 -3.3765304 -3.3758434 -2.0033335 -2.0032479 -2.0032184 -2.0031647 -2.0031423 -2.0030591 -2.0023124 -2.0022831 -2.0022287 -2.0021433 -1.4575587 -0.4032245 -0.3928776 -0.3638089 -0.2480699 -0.1986378 0.2459295 0.2597989 0.3108527 0.3163842 0.3250671 0.3604565 0.3765776 0.4413560 0.4584997 0.4729389 0.4770132 0.4922771 0.5725046 0.5880809 0.6238433 0.6739039 0.7326371 0.8129892 0.8634791 0.8950785 0.9598263 0.9648982 1.0470900 1.0795492 1.1072576 1.1253354 1.1535893 1.1829238 1.1989283 1.2068473 1.2225055 1.2443174 1.2549008 1.2849710 1.2974422 1.3716224 1.4119029 1.4569141 1.4898490 1.5634434 1.6389592 1.6872121 1.7026162 1.8049254 1.8158305 1.8457429 1.9251152 1.9529689 1.9770894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.70000 6527 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850526 -3.3832699 -3.3817433 -3.3799788 -3.3765431 -3.3758310 -2.0033261 -2.0032451 -2.0032147 -2.0031694 -2.0031488 -2.0030497 -2.0022930 -2.0022800 -2.0022241 -2.0021347 -1.4576490 -0.3992072 -0.3931232 -0.3675174 -0.2485794 -0.1987704 0.2463426 0.2646078 0.3087783 0.3164116 0.3234900 0.3621287 0.3746449 0.4435142 0.4573135 0.4748410 0.4775445 0.4939288 0.5700972 0.5868054 0.6160308 0.6747130 0.7377501 0.7986742 0.8718595 0.9117768 0.9661934 0.9856621 1.0297958 1.0702365 1.1058406 1.1112700 1.1563170 1.1818560 1.2001225 1.2040145 1.2113431 1.2448239 1.2562209 1.2869075 1.2956123 1.3634566 1.4088490 1.4678175 1.5128514 1.5781506 1.6411438 1.6860766 1.7077217 1.7922355 1.7993102 1.8220121 1.9233210 1.9648514 1.9665477 1.9933505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.70000 6528 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851398 -3.3832612 -3.3817507 -3.3798929 -3.3765521 -3.3758230 -2.0033266 -2.0032339 -2.0032089 -2.0031823 -2.0031526 -2.0030486 -2.0022892 -2.0022702 -2.0022253 -2.0021346 -1.4577103 -0.3972997 -0.3913188 -0.3711912 -0.2489351 -0.1988607 0.2466902 0.2681974 0.3069915 0.3172004 0.3218090 0.3632387 0.3733697 0.4461790 0.4553230 0.4761547 0.4775196 0.4951235 0.5681485 0.5886280 0.6078026 0.6757164 0.7434891 0.7863835 0.8777143 0.9313185 0.9703345 1.0021869 1.0139653 1.0623855 1.0930121 1.1052821 1.1646107 1.1824310 1.1956985 1.2024769 1.2042084 1.2450032 1.2571228 1.2893236 1.2938786 1.3576901 1.4060676 1.4738395 1.5365539 1.5930873 1.6372453 1.6716586 1.7266470 1.7767804 1.7867666 1.8104784 1.9207371 1.9516227 1.9803006 1.9819297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.70000 6529 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832569 -3.3817548 -3.3798499 -3.3765565 -3.3758190 -2.0033351 -2.0032384 -2.0032106 -2.0031880 -2.0031624 -2.0030516 -2.0022987 -2.0022823 -2.0022306 -2.0021381 -1.4577412 -0.3970230 -0.3888585 -0.3739111 -0.2491183 -0.1989061 0.2468907 0.2701357 0.3059508 0.3184985 0.3201042 0.3637740 0.3727500 0.4490283 0.4527997 0.4768193 0.4773915 0.4957452 0.5670086 0.5929391 0.6002731 0.6763453 0.7483357 0.7781452 0.8807327 0.9504251 0.9717516 0.9871100 1.0296808 1.0537452 1.0785935 1.1049837 1.1748768 1.1830321 1.1869024 1.2003233 1.2027503 1.2450484 1.2575589 1.2911469 1.2923564 1.3546180 1.4045044 1.4764663 1.5522649 1.6076584 1.6292529 1.6600563 1.7410307 1.7630851 1.7821289 1.8057685 1.9189191 1.9415367 1.9750368 1.9959061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.72000 6530 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833296 -3.3832455 -3.3817840 -3.3816977 -3.3763485 -3.3760166 -2.0033161 -2.0032553 -2.0032127 -2.0031349 -2.0030628 -2.0030311 -2.0022852 -2.0022634 -2.0021918 -2.0020985 -1.4563474 -0.4300160 -0.3801730 -0.3512529 -0.2412653 -0.1986088 0.2210209 0.2478839 0.3225220 0.3302378 0.3334652 0.3417266 0.4017575 0.4374301 0.4480511 0.4514037 0.4542636 0.4756921 0.6047355 0.6138569 0.6181454 0.6916706 0.7118750 0.8071803 0.8694383 0.8930298 0.9084141 0.9534849 1.0147567 1.1097838 1.1247112 1.1557496 1.1655668 1.1913948 1.2069877 1.2184648 1.2237236 1.2599283 1.2944518 1.2962942 1.3365747 1.3486019 1.3947967 1.4478764 1.5101610 1.5238087 1.5898758 1.6742510 1.7329059 1.7855121 1.8749858 1.9067410 1.9385627 1.9797321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1001.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.62000 0.72000 6531 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836160 -3.3832506 -3.3817761 -3.3814126 -3.3763814 -3.3759863 -2.0033258 -2.0032610 -2.0032200 -2.0031431 -2.0030888 -2.0030329 -2.0022879 -2.0022635 -2.0022073 -2.0021108 -1.4565280 -0.4273600 -0.3821143 -0.3518078 -0.2425212 -0.1980506 0.2251164 0.2472061 0.3206559 0.3283754 0.3325444 0.3444174 0.3974627 0.4372709 0.4525038 0.4545082 0.4561653 0.4784059 0.6010273 0.6135156 0.6205432 0.6911377 0.7114943 0.8108104 0.8715887 0.8849037 0.9070598 0.9417815 1.0229073 1.1111656 1.1357513 1.1570130 1.1632376 1.1897797 1.2145011 1.2174019 1.2249693 1.2493188 1.2905365 1.2967977 1.3386483 1.3621406 1.3835424 1.4327079 1.4994030 1.5117729 1.5894759 1.6714048 1.7451259 1.7968579 1.8905861 1.9127705 1.9295902 1.9739554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.72000 6532 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839183 -3.3832224 -3.3818017 -3.3811112 -3.3764115 -3.3759573 -2.0033250 -2.0032542 -2.0032164 -2.0031439 -2.0031085 -2.0030306 -2.0023084 -2.0022767 -2.0022140 -2.0021188 -1.4567012 -0.4241403 -0.3841108 -0.3529438 -0.2435473 -0.1977764 0.2300629 0.2465986 0.3187794 0.3260373 0.3317453 0.3472181 0.3932701 0.4368517 0.4547781 0.4578787 0.4603970 0.4810879 0.5936292 0.6111433 0.6258524 0.6863799 0.7132433 0.8186905 0.8695938 0.8815753 0.9042398 0.9383056 1.0325633 1.1083846 1.1430208 1.1527038 1.1697697 1.1843194 1.2093120 1.2238850 1.2283073 1.2396246 1.2858491 1.2968033 1.3353152 1.3586268 1.4005539 1.4203223 1.4827352 1.5123126 1.5922397 1.6702206 1.7449815 1.8175433 1.8882866 1.9005812 1.9502007 1.9699130 1.9903441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.72000 6533 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841992 -3.3831948 -3.3818270 -3.3808305 -3.3764397 -3.3759304 -2.0033254 -2.0032489 -2.0032154 -2.0031566 -2.0031079 -2.0030346 -2.0023103 -2.0022710 -2.0022251 -2.0021214 -1.4568637 -0.4204119 -0.3860822 -0.3546687 -0.2443977 -0.1977177 0.2356513 0.2462659 0.3170317 0.3233232 0.3308799 0.3500480 0.3893054 0.4365985 0.4558255 0.4612790 0.4653657 0.4836894 0.5862812 0.6068979 0.6298482 0.6802482 0.7162656 0.8280872 0.8661850 0.8764767 0.9064840 0.9424606 1.0427310 1.1047672 1.1361747 1.1568389 1.1710334 1.1808326 1.2022654 1.2210467 1.2321016 1.2411939 1.2802638 1.2948597 1.3168679 1.3712768 1.4077106 1.4236864 1.4681240 1.5179941 1.5986677 1.6703463 1.7397300 1.8342362 1.8770354 1.8923508 1.9584700 1.9664627 1.9768081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.72000 6534 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844525 -3.3831698 -3.3818503 -3.3805771 -3.3764647 -3.3759058 -2.0033245 -2.0032425 -2.0032193 -2.0031530 -2.0031220 -2.0030344 -2.0023036 -2.0022649 -2.0022269 -2.0021328 -1.4570121 -0.4162474 -0.3879473 -0.3569767 -0.2451160 -0.1978019 0.2412592 0.2467091 0.3154433 0.3204167 0.3298424 0.3528075 0.3856470 0.4366886 0.4564719 0.4645470 0.4697698 0.4861781 0.5798703 0.6013481 0.6310829 0.6749713 0.7198936 0.8362227 0.8591983 0.8742329 0.9176896 0.9496181 1.0519252 1.1006460 1.1261269 1.1553393 1.1618768 1.1876174 1.1953549 1.2160110 1.2358898 1.2464279 1.2700471 1.2896403 1.3042733 1.3898867 1.3961890 1.4431056 1.4581086 1.5276294 1.6089448 1.6714853 1.7322088 1.8359768 1.8590639 1.9011496 1.9267893 1.9589286 1.9976605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.72000 6535 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846754 -3.3831477 -3.3818715 -3.3803564 -3.3764864 -3.3758851 -2.0033408 -2.0032375 -2.0032250 -2.0031584 -2.0031246 -2.0030427 -2.0023126 -2.0022716 -2.0022298 -2.0021324 -1.4571435 -0.4117433 -0.3896252 -0.3598390 -0.2457310 -0.1979620 0.2443337 0.2502327 0.3137620 0.3177666 0.3285920 0.3553815 0.3823720 0.4372409 0.4567217 0.4675549 0.4731448 0.4885199 0.5748894 0.5952477 0.6288478 0.6717797 0.7240079 0.8338137 0.8572827 0.8802555 0.9338944 0.9575033 1.0573500 1.0955626 1.1161298 1.1426254 1.1597345 1.1892598 1.1942153 1.2118582 1.2378065 1.2487235 1.2562247 1.2855856 1.2999805 1.3809346 1.4117149 1.4495138 1.4644343 1.5403506 1.6223761 1.6742468 1.7228605 1.8261989 1.8413586 1.8904676 1.9198009 1.9514955 1.9953994 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.72000 0.72000 6536 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848620 -3.3831285 -3.3818887 -3.3801705 -3.3765053 -3.3758663 -2.0033329 -2.0032461 -2.0032210 -2.0031622 -2.0031324 -2.0030366 -2.0023043 -2.0022813 -2.0022207 -2.0021388 -1.4572551 -0.4070365 -0.3910278 -0.3631943 -0.2462532 -0.1981443 0.2451275 0.2562342 0.3113249 0.3162376 0.3271168 0.3576604 0.3795738 0.4383466 0.4564527 0.4701955 0.4752846 0.4906827 0.5715894 0.5896148 0.6233700 0.6707767 0.7288510 0.8201794 0.8656383 0.8910647 0.9531237 0.9651342 1.0544427 1.0895802 1.1074786 1.1330303 1.1551417 1.1855433 1.1986348 1.2089948 1.2308607 1.2453913 1.2554282 1.2846650 1.2975941 1.3690910 1.4191187 1.4585270 1.4811158 1.5547599 1.6355453 1.6805216 1.7123702 1.8141509 1.8235350 1.8583316 1.9295092 1.9516300 1.9856652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.74000 0.72000 6537 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850113 -3.3831135 -3.3819025 -3.3800233 -3.3765199 -3.3758518 -2.0033278 -2.0032426 -2.0032133 -2.0031673 -2.0031433 -2.0030436 -2.0023128 -2.0022836 -2.0022257 -2.0021355 -1.4573446 -0.4023657 -0.3920218 -0.3669272 -0.2466802 -0.1983117 0.2456359 0.2622435 0.3082103 0.3159609 0.3254418 0.3595295 0.3773270 0.4400565 0.4554821 0.4723612 0.4762759 0.4925777 0.5697453 0.5856340 0.6158013 0.6711222 0.7347592 0.8050413 0.8744040 0.9062709 0.9704968 0.9755929 1.0409725 1.0835879 1.1015581 1.1220677 1.1534577 1.1844627 1.2003948 1.2057769 1.2197063 1.2450781 1.2573842 1.2857354 1.2955104 1.3589677 1.4169552 1.4701284 1.5042291 1.5697221 1.6422290 1.6916332 1.7030134 1.8007916 1.8073483 1.8289796 1.9289767 1.9627852 1.9772185 1.9963367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.72000 6538 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851192 -3.3831028 -3.3819126 -3.3799168 -3.3765310 -3.3758416 -2.0033312 -2.0032436 -2.0032105 -2.0031750 -2.0031450 -2.0030469 -2.0022955 -2.0022829 -2.0022231 -2.0021357 -1.4574099 -0.3983167 -0.3922459 -0.3708013 -0.2470004 -0.1984417 0.2460721 0.2674498 0.3051373 0.3164977 0.3236306 0.3608993 0.3757021 0.4423583 0.4537089 0.4739699 0.4764947 0.4940646 0.5686103 0.5845720 0.6074383 0.6719050 0.7419571 0.7905693 0.8811390 0.9251483 0.9759581 0.9969938 1.0217406 1.0767628 1.0984135 1.1052315 1.1596198 1.1850962 1.1992307 1.2013456 1.2123839 1.2448799 1.2590154 1.2876450 1.2938192 1.3512631 1.4136207 1.4771590 1.5307319 1.5850835 1.6408962 1.6848759 1.7155700 1.7863060 1.7925794 1.8097350 1.9261239 1.9619481 1.9801195 1.9843808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 647.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 0.72000 6539 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851855 -3.3830962 -3.3819187 -3.3798525 -3.3765377 -3.3758357 -2.0033396 -2.0032465 -2.0032138 -2.0031865 -2.0031559 -2.0030468 -2.0023041 -2.0022882 -2.0022290 -2.0021386 -1.4574497 -0.3962031 -0.3909433 -0.3742515 -0.2471998 -0.1985227 0.2463802 0.2711401 0.3027720 0.3175332 0.3218516 0.3617222 0.3747333 0.4451545 0.4511994 0.4749606 0.4764142 0.4950113 0.5676724 0.5869735 0.5993037 0.6725507 0.7501685 0.7777894 0.8853450 0.9460614 0.9784641 0.9973402 1.0229252 1.0663071 1.0895427 1.0973604 1.1693017 1.1859567 1.1908798 1.2007679 1.2086872 1.2447114 1.2600818 1.2890759 1.2930943 1.3462715 1.4111943 1.4807974 1.5525305 1.6010917 1.6338725 1.6721145 1.7326086 1.7710982 1.7834657 1.8010361 1.9231708 1.9517675 1.9729532 1.9985833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.80000 0.72000 6540 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852074 -3.3830938 -3.3819199 -3.3798302 -3.3765397 -3.3758334 -2.0033286 -2.0032347 -2.0031920 -2.0031848 -2.0031556 -2.0030267 -2.0022967 -2.0022821 -2.0022264 -2.0021248 -1.4574631 -0.3958206 -0.3897434 -0.3758456 -0.2472675 -0.1985498 0.2464933 0.2725118 0.3018509 0.3183267 0.3208186 0.3619946 0.3744131 0.4480570 0.4483844 0.4753064 0.4763494 0.4953413 0.5672743 0.5918984 0.5925157 0.6727925 0.7557877 0.7706214 0.8867843 0.9621247 0.9748703 0.9860884 1.0397877 1.0528078 1.0843986 1.0970675 1.1780040 1.1827644 1.1866558 1.2008630 1.2075613 1.2446819 1.2606120 1.2896803 1.2931544 1.3447072 1.4104577 1.4820224 1.5611932 1.6132063 1.6258587 1.6657029 1.7407338 1.7637494 1.7813950 1.7979493 1.9215525 1.9476286 1.9706326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.74000 6541 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831812 -3.3830939 -3.3819370 -3.3818479 -3.3763156 -3.3760487 -2.0033290 -2.0032689 -2.0032166 -2.0031380 -2.0030567 -2.0030395 -2.0022881 -2.0022725 -2.0021883 -2.0020993 -1.4561804 -0.4321306 -0.3785070 -0.3510076 -0.2400290 -0.1991608 0.2174535 0.2485363 0.3244851 0.3315981 0.3348088 0.3390044 0.4060623 0.4371206 0.4435132 0.4486037 0.4530194 0.4735195 0.5997743 0.6154483 0.6229706 0.6902127 0.7108696 0.8065170 0.8672755 0.8989040 0.9098887 0.9671765 1.0113593 1.1038297 1.1199079 1.1478200 1.1685294 1.1896476 1.1997715 1.2204304 1.2261576 1.2670900 1.2957647 1.2987164 1.3327491 1.3356726 1.4054863 1.4697815 1.5155515 1.5430946 1.5895555 1.6764682 1.7064538 1.7840534 1.8464530 1.9069270 1.9439577 1.9862213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.74000 6542 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834733 -3.3830995 -3.3819289 -3.3815566 -3.3763482 -3.3760171 -2.0033221 -2.0032555 -2.0032202 -2.0031422 -2.0030720 -2.0030322 -2.0022895 -2.0022644 -2.0021928 -2.0020983 -1.4563295 -0.4298808 -0.3802233 -0.3515119 -0.2413284 -0.1982577 0.2208728 0.2475758 0.3225132 0.3301802 0.3340370 0.3415820 0.4016492 0.4365309 0.4485235 0.4515241 0.4542722 0.4761218 0.6000621 0.6160291 0.6207365 0.6902623 0.7094269 0.8095453 0.8687008 0.8894229 0.9101663 0.9543819 1.0189465 1.1056455 1.1300782 1.1563190 1.1643447 1.1892946 1.2105710 1.2179244 1.2263585 1.2594430 1.2916236 1.2984681 1.3312540 1.3561187 1.3925221 1.4474510 1.5073070 1.5261967 1.5873390 1.6734391 1.7304323 1.7856414 1.8751093 1.9050505 1.9376353 1.9805828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.74000 6543 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837857 -3.3830707 -3.3819560 -3.3812444 -3.3763790 -3.3759875 -2.0033264 -2.0032626 -2.0032151 -2.0031421 -2.0030836 -2.0030252 -2.0022795 -2.0022612 -2.0021942 -2.0020969 -1.4564746 -0.4270363 -0.3820509 -0.3525909 -0.2423458 -0.1977000 0.2252782 0.2466735 0.3204766 0.3280592 0.3334454 0.3442951 0.3973032 0.4356762 0.4520799 0.4547454 0.4573362 0.4787481 0.5940798 0.6158828 0.6227593 0.6858019 0.7099515 0.8176040 0.8677453 0.8843644 0.9093101 0.9468294 1.0283164 1.1032505 1.1405328 1.1574384 1.1662485 1.1857321 1.2134617 1.2225423 1.2280119 1.2454891 1.2863650 1.2980244 1.3358985 1.3682253 1.3885584 1.4298872 1.4955028 1.5181730 1.5884117 1.6720650 1.7415476 1.7992329 1.8868292 1.9069114 1.9338375 1.9765016 1.9973909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1147.659 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.64000 0.74000 6544 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840791 -3.3830423 -3.3819824 -3.3809531 -3.3764082 -3.3759594 -2.0033269 -2.0032552 -2.0032159 -2.0031575 -2.0031076 -2.0030288 -2.0023089 -2.0022773 -2.0022170 -2.0021094 -1.4566128 -0.4236435 -0.3839133 -0.3542518 -0.2431379 -0.1974297 0.2305554 0.2460025 0.3185490 0.3253508 0.3327826 0.3470700 0.3931444 0.4350195 0.4534932 0.4581119 0.4621524 0.4813649 0.5867139 0.6117371 0.6269189 0.6794996 0.7120296 0.8276260 0.8647330 0.8841844 0.9058640 0.9478690 1.0386049 1.0998320 1.1450710 1.1528956 1.1732920 1.1816686 1.2064863 1.2265893 1.2327117 1.2357711 1.2808022 1.2967907 1.3306621 1.3682275 1.4113767 1.4146007 1.4817310 1.5187072 1.5929203 1.6718392 1.7413319 1.8200004 1.8863631 1.8920653 1.9522024 1.9705029 1.9748419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.74000 6545 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843477 -3.3830160 -3.3820076 -3.3806851 -3.3764346 -3.3759337 -2.0033215 -2.0032502 -2.0032179 -2.0031602 -2.0031078 -2.0030351 -2.0023068 -2.0022708 -2.0022168 -2.0021113 -1.4567412 -0.4197628 -0.3857316 -0.3564896 -0.2437609 -0.1973744 0.2364258 0.2457889 0.3168093 0.3222150 0.3319114 0.3498160 0.3892796 0.4347004 0.4542100 0.4614316 0.4668639 0.4839349 0.5797697 0.6058969 0.6289180 0.6737073 0.7151348 0.8363262 0.8629301 0.8805118 0.9109502 0.9539497 1.0486566 1.0962353 1.1378722 1.1559538 1.1665531 1.1867020 1.1979663 1.2193432 1.2350014 1.2420863 1.2743203 1.2942177 1.3135598 1.3852960 1.3996806 1.4349403 1.4696153 1.5243520 1.6016346 1.6724439 1.7363082 1.8337358 1.8711507 1.8924897 1.9373561 1.9614809 1.9841957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 883.664 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.68000 0.74000 6546 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845861 -3.3829918 -3.3820301 -3.3804483 -3.3764582 -3.3759109 -2.0033424 -2.0032446 -2.0032241 -2.0031622 -2.0031124 -2.0030319 -2.0023127 -2.0022753 -2.0022183 -2.0021198 -1.4568573 -0.4154732 -0.3874282 -0.3592815 -0.2442605 -0.1974594 0.2418007 0.2469506 0.3150942 0.3190138 0.3307737 0.3524286 0.3857812 0.4348108 0.4545245 0.4645589 0.4707470 0.4864163 0.5740638 0.5990794 0.6276067 0.6697772 0.7191126 0.8379443 0.8627423 0.8809523 0.9245356 0.9616315 1.0566449 1.0924542 1.1282962 1.1503447 1.1610959 1.1899836 1.1939064 1.2132822 1.2373684 1.2469922 1.2647427 1.2893161 1.3028076 1.3834217 1.4088785 1.4534235 1.4631838 1.5340986 1.6143083 1.6739252 1.7294132 1.8319595 1.8521022 1.9015769 1.9110336 1.9555585 1.9962768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.74000 6547 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847913 -3.3829717 -3.3820491 -3.3802443 -3.3764780 -3.3758913 -2.0033353 -2.0032393 -2.0032217 -2.0031612 -2.0031219 -2.0030357 -2.0023064 -2.0022850 -2.0022216 -2.0021169 -1.4569583 -0.4108789 -0.3889277 -0.3625799 -0.2446675 -0.1976172 0.2439332 0.2519552 0.3125297 0.3167815 0.3293552 0.3548036 0.3827273 0.4354419 0.4543683 0.4673779 0.4734791 0.4887658 0.5701276 0.5921763 0.6228750 0.6680256 0.7240778 0.8280867 0.8691244 0.8887990 0.9425958 0.9693819 1.0588718 1.0883617 1.1184762 1.1398722 1.1576784 1.1859350 1.1980290 1.2088043 1.2348905 1.2480053 1.2582719 1.2854910 1.2987857 1.3697334 1.4240187 1.4620432 1.4742029 1.5469252 1.6290851 1.6769622 1.7209440 1.8219162 1.8328864 1.8714372 1.9256208 1.9516691 1.9893366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 806.818 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.74000 6548 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849601 -3.3829553 -3.3820648 -3.3800775 -3.3764944 -3.3758754 -2.0033377 -2.0032369 -2.0032195 -2.0031661 -2.0031304 -2.0030338 -2.0023168 -2.0022709 -2.0022275 -2.0021109 -1.4570421 -0.4061297 -0.3901512 -0.3662955 -0.2449974 -0.1977938 0.2446008 0.2586412 0.3087240 0.3160772 0.3276847 0.3568351 0.3801936 0.4366530 0.4535965 0.4697767 0.4750133 0.4908951 0.5681643 0.5861678 0.6156713 0.6677812 0.7302871 0.8137164 0.8778355 0.9018407 0.9632633 0.9765127 1.0508154 1.0855576 1.1087207 1.1313335 1.1524780 1.1851739 1.1989000 1.2060650 1.2260154 1.2474449 1.2590506 1.2848964 1.2963805 1.3574562 1.4251668 1.4741171 1.4951281 1.5615128 1.6406022 1.6846717 1.7115806 1.8100959 1.8140873 1.8405312 1.9300897 1.9597324 1.9822891 1.9995863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.74000 6549 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850888 -3.3829421 -3.3820767 -3.3799503 -3.3765074 -3.3758617 -2.0033304 -2.0032451 -2.0032101 -2.0031680 -2.0031359 -2.0030301 -2.0022992 -2.0022863 -2.0022149 -2.0021180 -1.4571067 -0.4014850 -0.3909895 -0.3702612 -0.2452531 -0.1979516 0.2450840 0.2652276 0.3044920 0.3162814 0.3258412 0.3584290 0.3782491 0.4384662 0.4520991 0.4716666 0.4756011 0.4926764 0.5677948 0.5821662 0.6072958 0.6681714 0.7379763 0.7986826 0.8852410 0.9192301 0.9805404 0.9873245 1.0337937 1.0844193 1.0994135 1.1170992 1.1549729 1.1862114 1.1973905 1.2025240 1.2191354 1.2469719 1.2610414 1.2864558 1.2946465 1.3474423 1.4218880 1.4822533 1.5227257 1.5770914 1.6434402 1.6940563 1.7072402 1.7949173 1.8004496 1.8142917 1.9282393 1.9640963 1.9806922 1.9903285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.74000 6550 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851760 -3.3829333 -3.3820850 -3.3798648 -3.3765179 -3.3758536 -2.0033355 -2.0032465 -2.0032094 -2.0031813 -2.0031410 -2.0030397 -2.0022952 -2.0022824 -2.0022228 -2.0021337 -1.4571507 -0.3975315 -0.3912013 -0.3741185 -0.2454302 -0.1980671 0.2454604 0.2709222 0.3004849 0.3170298 0.3239879 0.3595169 0.3769431 0.4408076 0.4498945 0.4729658 0.4756667 0.4939596 0.5678442 0.5815588 0.5988231 0.6686303 0.7472461 0.7841386 0.8904353 0.9396336 0.9849992 1.0057038 1.0171276 1.0800528 1.0907497 1.1021093 1.1632205 1.1875474 1.1945343 1.1962507 1.2160056 1.2462907 1.2628227 1.2877395 1.2939881 1.3401309 1.4187549 1.4868056 1.5487383 1.5935601 1.6387009 1.6849117 1.7226585 1.7802884 1.7867160 1.7998247 1.9256224 1.9574758 1.9698872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.74000 6551 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852204 -3.3829289 -3.3820896 -3.3798217 -3.3765225 -3.3758494 -2.0033397 -2.0032622 -2.0032018 -2.0031892 -2.0031499 -2.0030325 -2.0023119 -2.0022950 -2.0022288 -2.0021275 -1.4571729 -0.3954263 -0.3905507 -0.3769349 -0.2455209 -0.1981274 0.2456729 0.2745679 0.2977233 0.3178894 0.3225711 0.3600644 0.3762869 0.4433355 0.4473936 0.4736305 0.4756028 0.4946336 0.5675945 0.5848271 0.5911565 0.6689038 0.7580182 0.7706472 0.8931266 0.9611178 0.9839098 0.9915704 1.0357849 1.0621807 1.0893107 1.0948609 1.1727662 1.1855969 1.1887472 1.1952689 1.2146739 1.2458435 1.2638969 1.2880426 1.2943142 1.3361877 1.4170118 1.4889375 1.5649273 1.6106553 1.6292133 1.6745350 1.7359064 1.7689001 1.7809653 1.7924992 1.9230756 1.9515701 1.9641495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.76000 6552 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830298 -3.3829399 -3.3820924 -3.3820006 -3.3762823 -3.3760814 -2.0033302 -2.0032743 -2.0032170 -2.0031374 -2.0030526 -2.0030419 -2.0022897 -2.0022750 -2.0021865 -2.0021001 -1.4560476 -0.4338264 -0.3770849 -0.3508125 -0.2386781 -0.2001636 0.2146888 0.2495751 0.3264980 0.3322210 0.3360187 0.3364323 0.4104488 0.4370611 0.4389555 0.4461006 0.4521726 0.4714858 0.5933166 0.6170125 0.6292330 0.6878218 0.7110312 0.8067859 0.8668710 0.9039863 0.9120467 0.9799662 1.0089605 1.0981548 1.1154352 1.1375557 1.1664718 1.1865986 1.1952978 1.2219703 1.2287033 1.2674910 1.2969828 1.2998766 1.3283661 1.3332495 1.4129975 1.4977096 1.5238171 1.5606842 1.5933059 1.6761603 1.6786834 1.7852918 1.8164425 1.9084598 1.9404120 1.9899488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.76000 6553 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833268 -3.3829466 -3.3820837 -3.3817040 -3.3763153 -3.3760492 -2.0033289 -2.0032718 -2.0032164 -2.0031458 -2.0030565 -2.0030393 -2.0022885 -2.0022744 -2.0021887 -2.0020994 -1.4561625 -0.4320034 -0.3785350 -0.3512628 -0.2400803 -0.1988601 0.2173303 0.2482773 0.3244560 0.3315103 0.3354010 0.3388498 0.4059244 0.4358015 0.4445586 0.4487672 0.4528796 0.4739050 0.5959610 0.6165493 0.6259207 0.6885903 0.7084927 0.8090687 0.8671657 0.8930834 0.9139897 0.9676709 1.0156002 1.1000719 1.1239925 1.1480321 1.1668056 1.1877733 1.2034895 1.2201737 1.2290017 1.2652433 1.2933459 1.3010276 1.3222457 1.3491689 1.4030032 1.4700401 1.5146317 1.5444931 1.5873701 1.6754101 1.7053701 1.7826244 1.8472755 1.9047328 1.9417219 1.9870207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.76000 6554 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836478 -3.3829168 -3.3821119 -3.3813832 -3.3763467 -3.3760182 -2.0033231 -2.0032607 -2.0032169 -2.0031390 -2.0030679 -2.0030271 -2.0022822 -2.0022640 -2.0021874 -2.0020966 -1.4562762 -0.4295606 -0.3801461 -0.3522822 -0.2411527 -0.1979479 0.2210422 0.2470238 0.3222659 0.3299211 0.3350171 0.3414410 0.4014212 0.4345112 0.4491938 0.4518343 0.4548229 0.4764062 0.5926366 0.6192587 0.6227759 0.6847121 0.7076699 0.8170620 0.8661201 0.8856400 0.9162838 0.9573201 1.0244846 1.0981799 1.1334099 1.1599105 1.1628573 1.1855585 1.2152954 1.2179619 1.2299150 1.2537071 1.2875395 1.2994630 1.3274849 1.3714244 1.3894967 1.4466476 1.5055943 1.5312909 1.5859529 1.6739879 1.7282235 1.7864617 1.8714806 1.9043049 1.9344173 1.9828095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.62000 0.76000 6555 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839524 -3.3828873 -3.3821400 -3.3810816 -3.3763774 -3.3759889 -2.0033340 -2.0032561 -2.0032161 -2.0031568 -2.0030827 -2.0030227 -2.0023076 -2.0022764 -2.0022079 -2.0021067 -1.4563865 -0.4265366 -0.3818487 -0.3538756 -0.2419486 -0.1973880 0.2257778 0.2459789 0.3201592 0.3275167 0.3345868 0.3441352 0.3970799 0.4334864 0.4512606 0.4550911 0.4590624 0.4789539 0.5861838 0.6169981 0.6244382 0.6785566 0.7085439 0.8277598 0.8631624 0.8858021 0.9131632 0.9543952 1.0346039 1.0948794 1.1417687 1.1563364 1.1707738 1.1820647 1.2110067 1.2277783 1.2314395 1.2384431 1.2812819 1.2977914 1.3347239 1.3718377 1.4018879 1.4268242 1.4944735 1.5250469 1.5884863 1.6736065 1.7380701 1.8020335 1.8800299 1.9018412 1.9340463 1.9777561 1.9864166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.76000 6556 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842343 -3.3828600 -3.3821664 -3.3808007 -3.3764049 -3.3759621 -2.0033285 -2.0032565 -2.0032183 -2.0031569 -2.0030972 -2.0030304 -2.0023112 -2.0022744 -2.0022135 -2.0021104 -1.4564909 -0.4229832 -0.3835668 -0.3560386 -0.2425282 -0.1971166 0.2313893 0.2453008 0.3182571 0.3244533 0.3339279 0.3468463 0.3930187 0.4327968 0.4520608 0.4584020 0.4639382 0.4815207 0.5792330 0.6108061 0.6268504 0.6725130 0.7108158 0.8371747 0.8626153 0.8876964 0.9098077 0.9586259 1.0449973 1.0913513 1.1462708 1.1517891 1.1707031 1.1849915 1.2021305 1.2228036 1.2348409 1.2384523 1.2753011 1.2960760 1.3257434 1.3794975 1.4090936 1.4271081 1.4827562 1.5255242 1.5953036 1.6739468 1.7379166 1.8222190 1.8810888 1.8851898 1.9468846 1.9521013 1.9852832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.76000 6557 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844884 -3.3828346 -3.3821903 -3.3805475 -3.3764297 -3.3759376 -2.0033448 -2.0032494 -2.0032193 -2.0031607 -2.0030997 -2.0030254 -2.0023107 -2.0022668 -2.0022120 -2.0021153 -1.4565871 -0.4189663 -0.3852238 -0.3587530 -0.2429498 -0.1970581 0.2374737 0.2452908 0.3165156 0.3209900 0.3329554 0.3494760 0.3893107 0.4325086 0.4523959 0.4615959 0.4682530 0.4840677 0.5730619 0.6032808 0.6263536 0.6680179 0.7143598 0.8406278 0.8665495 0.8861891 0.9172244 0.9658130 1.0543395 1.0880125 1.1395961 1.1533798 1.1631312 1.1909730 1.1929427 1.2142934 1.2373069 1.2448627 1.2685410 1.2936287 1.3101406 1.3889068 1.4042488 1.4500909 1.4729166 1.5310309 1.6063668 1.6747658 1.7337610 1.8320781 1.8642552 1.8919626 1.9165848 1.9560033 1.9903702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.76000 6558 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847113 -3.3828129 -3.3822114 -3.3803273 -3.3764516 -3.3759166 -2.0033464 -2.0032470 -2.0032224 -2.0031636 -2.0031095 -2.0030293 -2.0023127 -2.0022765 -2.0022177 -2.0021188 -1.4566730 -0.4145723 -0.3867461 -0.3619803 -0.2432609 -0.1971362 0.2420950 0.2476730 0.3142698 0.3179428 0.3316536 0.3519220 0.3860176 0.4326890 0.4523083 0.4645420 0.4715578 0.4865392 0.5684429 0.5953074 0.6224170 0.6655471 0.7192021 0.8351212 0.8735257 0.8892400 0.9327830 0.9735925 1.0601612 1.0844127 1.1310641 1.1461816 1.1594920 1.1843438 1.1972917 1.2082170 1.2367090 1.2484240 1.2625925 1.2888591 1.3013056 1.3743569 1.4243076 1.4674204 1.4710840 1.5407560 1.6208446 1.6760041 1.7276578 1.8271945 1.8443454 1.8841277 1.9113225 1.9528654 1.9869327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1077.639 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.70000 0.76000 6559 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848991 -3.3827946 -3.3822288 -3.3801414 -3.3764695 -3.3758988 -2.0033415 -2.0032422 -2.0032208 -2.0031644 -2.0031152 -2.0030267 -2.0023053 -2.0022870 -2.0022206 -2.0021139 -1.4567464 -0.4099161 -0.3880639 -0.3656501 -0.2434950 -0.1972828 0.2433841 0.2540167 0.3103618 0.3166064 0.3300493 0.3540879 0.3832174 0.4334103 0.4516899 0.4671331 0.4736797 0.4888652 0.5658869 0.5878022 0.6156947 0.6646372 0.7254631 0.8231748 0.8820410 0.8991267 0.9524247 0.9809147 1.0582209 1.0810747 1.1220989 1.1383718 1.1535417 1.1826666 1.1968892 1.2059347 1.2303667 1.2501511 1.2616083 1.2854283 1.2978685 1.3599592 1.4325871 1.4790361 1.4870623 1.5539922 1.6355649 1.6795002 1.7203083 1.8168066 1.8240307 1.8533734 1.9252410 1.9549008 1.9795705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.72000 0.76000 6560 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850478 -3.3827799 -3.3822428 -3.3799943 -3.3764840 -3.3758842 -2.0033318 -2.0032401 -2.0032150 -2.0031648 -2.0031264 -2.0030219 -2.0023022 -2.0022907 -2.0022210 -2.0021084 -1.4568055 -0.4051685 -0.3891077 -0.3696388 -0.2436715 -0.1974444 0.2439061 0.2613716 0.3054516 0.3164322 0.3282192 0.3558777 0.3809769 0.4347024 0.4504221 0.4692642 0.4747334 0.4909176 0.5654999 0.5816095 0.6074164 0.6645017 0.7332442 0.8088484 0.8899160 0.9142914 0.9740973 0.9874696 1.0454580 1.0801344 1.1125425 1.1279216 1.1510799 1.1839145 1.1934171 1.2042705 1.2239463 1.2504035 1.2634427 1.2854157 1.2959651 1.3474433 1.4305874 1.4884542 1.5135881 1.5693833 1.6437397 1.6891348 1.7126350 1.8042972 1.8060980 1.8245165 1.9268053 1.9627669 1.9741052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.116 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.74000 0.76000 6561 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851561 -3.3827689 -3.3822535 -3.3798879 -3.3764953 -3.3758728 -2.0033359 -2.0032496 -2.0032108 -2.0031703 -2.0031301 -2.0030270 -2.0023030 -2.0022956 -2.0022090 -2.0021126 -1.4568488 -0.4006376 -0.3897903 -0.3737063 -0.2437980 -0.1975827 0.2443018 0.2686068 0.3001728 0.3168889 0.3263194 0.3572087 0.3793464 0.4365276 0.4485189 0.4708513 0.4750592 0.4925435 0.5666687 0.5777698 0.5986886 0.6646067 0.7425425 0.7941682 0.8959079 0.9333053 0.9896008 0.9995951 1.0264952 1.0806355 1.0990502 1.1140440 1.1571759 1.1848872 1.1914963 1.1984420 1.2214788 1.2496063 1.2655905 1.2870320 1.2949433 1.3374494 1.4270652 1.4939521 1.5419937 1.5860644 1.6426022 1.6952573 1.7135017 1.7882923 1.7938765 1.8023209 1.9251224 1.9590598 1.9676401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1598.583 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 688.620 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.76000 6562 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852221 -3.3827624 -3.3822598 -3.3798236 -3.3765022 -3.3758666 -2.0033421 -2.0032615 -2.0031963 -2.0031851 -2.0031387 -2.0030257 -2.0023116 -2.0022977 -2.0022178 -2.0021128 -1.4568752 -0.3970117 -0.3899798 -0.3772809 -0.2438753 -0.1976741 0.2445741 0.2749022 0.2951433 0.3176393 0.3246726 0.3580262 0.3783636 0.4386405 0.4462722 0.4718284 0.4750774 0.4935918 0.5675555 0.5780601 0.5904183 0.6647156 0.7531451 0.7801346 0.8996664 0.9545951 0.9930061 1.0015064 1.0263325 1.0760585 1.0830260 1.1066503 1.1658934 1.1845933 1.1901781 1.1918708 1.2208732 1.2486672 1.2674599 1.2875226 1.2957004 1.3305231 1.4244826 1.4969549 1.5639003 1.6041966 1.6353479 1.6855574 1.7283318 1.7762733 1.7818744 1.7910563 1.9231866 1.9530014 1.9591319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 632.467 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.22000 0.78000 0.76000 6563 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852446 -3.3827604 -3.3822620 -3.3798028 -3.3765045 -3.3758646 -2.0033584 -2.0032664 -2.0032008 -2.0031930 -2.0031465 -2.0030294 -2.0023275 -2.0023113 -2.0022239 -2.0021168 -1.4568841 -0.3955621 -0.3898363 -0.3789215 -0.2439015 -0.1977060 0.2446723 0.2779680 0.2925146 0.3180654 0.3239391 0.3583002 0.3780305 0.4399291 0.4449189 0.4721566 0.4750472 0.4939546 0.5675422 0.5814750 0.5846098 0.6647562 0.7619752 0.7701338 0.9009525 0.9729097 0.9828561 0.9947169 1.0458340 1.0569042 1.0827143 1.1043999 1.1714858 1.1834547 1.1858664 1.1917141 1.2204742 1.2481992 1.2681777 1.2873493 1.2965500 1.3278547 1.4235222 1.4978990 1.5721341 1.6190997 1.6255634 1.6793369 1.7354801 1.7707658 1.7796147 1.7854953 1.9219446 1.9505176 1.9559739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.78000 6564 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828764 -3.3827848 -3.3822490 -3.3821555 -3.3762488 -3.3761152 -2.0033305 -2.0032855 -2.0032181 -2.0031407 -2.0030496 -2.0030437 -2.0022934 -2.0022775 -2.0021862 -2.0021007 -1.4559514 -0.4350870 -0.3759434 -0.3506709 -0.2371471 -0.2016722 0.2127871 0.2510489 0.3284129 0.3320160 0.3341571 0.3369467 0.4148991 0.4343878 0.4373020 0.4439678 0.4517637 0.4696404 0.5866435 0.6186423 0.6355461 0.6844290 0.7125083 0.8079572 0.8682548 0.9083584 0.9148143 0.9898298 1.0084444 1.0929471 1.1113574 1.1259855 1.1597859 1.1818764 1.1937494 1.2230247 1.2287222 1.2635106 1.2981088 1.2982927 1.3236343 1.3425273 1.4190641 1.5284907 1.5344826 1.5725741 1.6046122 1.6453093 1.6807568 1.7807870 1.7933126 1.9104239 1.9303170 1.9888022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.78000 6565 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831772 -3.3827919 -3.3822404 -3.3818549 -3.3762822 -3.3760821 -2.0033301 -2.0032806 -2.0032175 -2.0031473 -2.0030525 -2.0030418 -2.0022915 -2.0022770 -2.0021876 -2.0021002 -1.4560299 -0.4337065 -0.3770931 -0.3510649 -0.2386971 -0.1999324 0.2145862 0.2493744 0.3264438 0.3321398 0.3360720 0.3367812 0.4102696 0.4347052 0.4411282 0.4463127 0.4519463 0.4718275 0.5903232 0.6175011 0.6320660 0.6859543 0.7089011 0.8093629 0.8673089 0.8963830 0.9180278 0.9802693 1.0131844 1.0948035 1.1178580 1.1380696 1.1641858 1.1856302 1.1980918 1.2217852 1.2310288 1.2646375 1.2949765 1.3026074 1.3182301 1.3469086 1.4106201 1.4981786 1.5240899 1.5616505 1.5914136 1.6728009 1.6803337 1.7830308 1.8174720 1.9057261 1.9382718 1.9907923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.58000 0.78000 6566 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835053 -3.3827617 -3.3822693 -3.3815272 -3.3763147 -3.3760501 -2.0033294 -2.0032756 -2.0032138 -2.0031608 -2.0030613 -2.0030314 -2.0022878 -2.0022743 -2.0021973 -2.0021011 -1.4561094 -0.4316867 -0.3784459 -0.3520226 -0.2398814 -0.1986097 0.2174916 0.2477261 0.3241259 0.3313303 0.3364280 0.3387033 0.4056023 0.4332204 0.4462822 0.4491876 0.4529502 0.4741386 0.5894094 0.6188783 0.6281597 0.6827978 0.7068065 0.8169181 0.8655356 0.8870432 0.9228290 0.9690288 1.0212089 1.0934793 1.1251870 1.1518071 1.1631783 1.1854154 1.2092414 1.2194999 1.2324754 1.2578308 1.2902738 1.3017105 1.3181778 1.3667908 1.3978950 1.4704934 1.5150613 1.5483204 1.5856187 1.6754072 1.7049728 1.7817950 1.8453128 1.9026883 1.9378607 1.9869084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.78000 6567 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838201 -3.3827316 -3.3822991 -3.3812136 -3.3763454 -3.3760199 -2.0033238 -2.0032679 -2.0032223 -2.0031546 -2.0030674 -2.0030300 -2.0022859 -2.0022646 -2.0021981 -2.0021000 -1.4561884 -0.4290590 -0.3799414 -0.3535465 -0.2407406 -0.1976906 0.2215160 0.2462688 0.3218477 0.3295131 0.3362684 0.3412721 0.4010881 0.4319326 0.4491828 0.4523057 0.4562009 0.4765503 0.5845353 0.6215651 0.6236274 0.6770529 0.7063741 0.8281274 0.8619582 0.8853638 0.9232603 0.9623023 1.0309258 1.0903658 1.1333236 1.1582800 1.1659759 1.1822371 1.2150652 1.2225666 1.2340771 1.2440134 1.2830213 1.2983465 1.3296051 1.3803290 1.3940589 1.4462597 1.5061474 1.5372480 1.5854895 1.6753727 1.7260383 1.7880673 1.8643406 1.9042644 1.9290714 1.9808309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.040 210.046 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.78000 6568 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841143 -3.3827025 -3.3823269 -3.3809224 -3.3763744 -3.3759912 -2.0033248 -2.0032686 -2.0032227 -2.0031573 -2.0030740 -2.0030256 -2.0023139 -2.0022804 -2.0022061 -2.0021079 -1.4562651 -0.4258670 -0.3815093 -0.3556318 -0.2413334 -0.1971282 0.2265895 0.2451397 0.3197751 0.3268159 0.3358549 0.3439243 0.3968297 0.4309424 0.4501102 0.4555354 0.4610120 0.4790369 0.5781051 0.6159940 0.6250464 0.6710369 0.7075898 0.8385399 0.8611568 0.8887834 0.9179380 0.9637138 1.0413002 1.0868642 1.1413854 1.1537857 1.1720309 1.1820853 1.2075868 1.2274659 1.2323530 1.2378086 1.2761775 1.2968615 1.3333265 1.3762914 1.4184590 1.4261415 1.4959756 1.5319304 1.5902285 1.6756653 1.7349491 1.8052804 1.8701360 1.8983112 1.9313597 1.9610844 1.9949283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 952.200 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.64000 0.78000 6569 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843828 -3.3826760 -3.3823524 -3.3806558 -3.3764007 -3.3759655 -2.0033427 -2.0032612 -2.0032193 -2.0031617 -2.0030984 -2.0030202 -2.0023132 -2.0022789 -2.0022136 -2.0021155 -1.4563375 -0.4221677 -0.3830751 -0.3582631 -0.2417235 -0.1968535 0.2325217 0.2444902 0.3179406 0.3234358 0.3350914 0.3465491 0.3929187 0.4303091 0.4504071 0.4587271 0.4656625 0.4815651 0.5717965 0.6077499 0.6251912 0.6662181 0.7104436 0.8426209 0.8676871 0.8921668 0.9155316 0.9699811 1.0511711 1.0836883 1.1457443 1.1501336 1.1667056 1.1897406 1.1952837 1.2163944 1.2370887 1.2429015 1.2697832 1.2955297 1.3204873 1.3891300 1.4086923 1.4453713 1.4855904 1.5322877 1.5992990 1.6761074 1.7352793 1.8239329 1.8703614 1.8828204 1.9293328 1.9451525 1.9927337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1173.246 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.66000 0.78000 6570 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846221 -3.3826527 -3.3823749 -3.3804184 -3.3764239 -3.3759425 -2.0033400 -2.0032578 -2.0032202 -2.0031623 -2.0030919 -2.0030176 -2.0023099 -2.0022841 -2.0022166 -2.0021144 -1.4564037 -0.4180334 -0.3845649 -0.3614086 -0.2419707 -0.1967875 0.2386486 0.2448333 0.3160519 0.3198391 0.3339558 0.3490467 0.3894115 0.4300974 0.4503224 0.4617505 0.4694914 0.4840876 0.5666471 0.5987734 0.6220564 0.6631456 0.7149512 0.8402149 0.8774710 0.8931596 0.9249608 0.9776242 1.0588650 1.0808234 1.1407245 1.1496809 1.1610489 1.1830978 1.1959242 1.2089390 1.2378258 1.2478447 1.2648650 1.2930510 1.3067331 1.3827240 1.4206663 1.4673389 1.4785730 1.5376931 1.6124125 1.6765660 1.7321301 1.8288098 1.8564603 1.8910004 1.8971775 1.9507631 1.9835188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.78000 6571 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848279 -3.3826327 -3.3823945 -3.3802148 -3.3764440 -3.3759232 -2.0033412 -2.0032551 -2.0032236 -2.0031671 -2.0031044 -2.0030145 -2.0023044 -2.0022951 -2.0022203 -2.0021112 -1.4564621 -0.4135592 -0.3859095 -0.3650119 -0.2421245 -0.1968528 0.2419521 0.2489466 0.3127358 0.3175330 0.3324657 0.3513215 0.3863689 0.4303643 0.4497906 0.4644795 0.4722133 0.4865367 0.5633621 0.5900118 0.6159281 0.6615623 0.7211098 0.8319336 0.8867557 0.8988413 0.9422062 0.9850734 1.0618712 1.0772999 1.1338991 1.1433993 1.1559645 1.1774566 1.1961485 1.2057484 1.2332502 1.2513635 1.2637153 1.2884541 1.2999712 1.3668940 1.4371029 1.4821521 1.4845468 1.5479513 1.6278323 1.6775558 1.7271903 1.8213833 1.8363475 1.8661923 1.9108375 1.9507026 1.9753205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.78000 6572 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849972 -3.3826164 -3.3824116 -3.3800484 -3.3764604 -3.3759072 -2.0033421 -2.0032621 -2.0032244 -2.0031669 -2.0031152 -2.0030172 -2.0023055 -2.0023024 -2.0022221 -2.0021125 -1.4565109 -0.4088756 -0.3870452 -0.3689783 -0.2422208 -0.1969816 0.2426589 0.2562915 0.3077194 0.3168739 0.3306939 0.3532810 0.3838520 0.4311576 0.4487035 0.4668064 0.4738057 0.4888008 0.5623553 0.5822437 0.6078720 0.6608244 0.7288624 0.8195753 0.8950418 0.9109108 0.9630917 0.9916676 1.0554234 1.0747846 1.1263536 1.1365856 1.1485913 1.1770623 1.1918923 1.2052481 1.2274252 1.2534741 1.2655527 1.2856093 1.2973532 1.3519673 1.4392336 1.4951061 1.5046913 1.5621998 1.6407746 1.6821324 1.7211307 1.8103462 1.8156311 1.8370555 1.9214562 1.9562623 1.9678371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.78000 6573 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851260 -3.3826038 -3.3824238 -3.3799215 -3.3764734 -3.3758939 -2.0033381 -2.0032611 -2.0032074 -2.0031710 -2.0031224 -2.0030242 -2.0023078 -2.0023025 -2.0022222 -2.0021075 -1.4565488 -0.4041886 -0.3879109 -0.3731374 -0.2422816 -0.1971205 0.2430270 0.2642465 0.3018889 0.3170083 0.3287854 0.3548345 0.3819248 0.4324678 0.4470386 0.4686475 0.4745025 0.4907335 0.5636164 0.5761266 0.5990109 0.6604567 0.7380572 0.8056372 0.9016630 0.9278594 0.9849059 0.9978832 1.0391958 1.0750996 1.1138557 1.1250286 1.1513845 1.1761158 1.1905019 1.2010598 1.2250765 1.2536559 1.2682513 1.2862453 1.2960202 1.3392853 1.4360014 1.5016365 1.5335231 1.5788777 1.6446631 1.6935753 1.7150109 1.7958643 1.8005245 1.8108529 1.9220593 1.9585042 1.9625191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.74000 0.78000 6574 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852137 -3.3825950 -3.3824317 -3.3798352 -3.3764819 -3.3758851 -2.0033373 -2.0032551 -2.0031966 -2.0031782 -2.0031247 -2.0030094 -2.0023040 -2.0022977 -2.0022106 -2.0020991 -1.4565748 -0.3999057 -0.3884383 -0.3771300 -0.2423187 -0.1972319 0.2433045 0.2721538 0.2955532 0.3175654 0.3269976 0.3559126 0.3806254 0.4341450 0.4450057 0.4699234 0.4746974 0.4921606 0.5662438 0.5727135 0.5902240 0.6602499 0.7483213 0.7917770 0.9063040 0.9479163 0.9970620 1.0098958 1.0219759 1.0761006 1.0919693 1.1187355 1.1587399 1.1748606 1.1906521 1.1948397 1.2254904 1.2526295 1.2708445 1.2875978 1.2967478 1.3290293 1.4327217 1.5054776 1.5591740 1.5973951 1.6405251 1.6958374 1.7199562 1.7828156 1.7871411 1.7932878 1.9208388 1.9527099 1.9559009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.78000 6575 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852575 -3.3825907 -3.3824363 -3.3797927 -3.3764866 -3.3758809 -2.0033455 -2.0032697 -2.0031968 -2.0031849 -2.0031318 -2.0030224 -2.0023185 -2.0023001 -2.0022185 -2.0021122 -1.4565879 -0.3969895 -0.3885824 -0.3800249 -0.2423367 -0.1972933 0.2434617 0.2792761 0.2892671 0.3181227 0.3257988 0.3564613 0.3799698 0.4356199 0.4432907 0.4705656 0.4747065 0.4929193 0.5670331 0.5748775 0.5823771 0.6601471 0.7580615 0.7801308 0.9087117 0.9692094 0.9942841 0.9996665 1.0394464 1.0672425 1.0770218 1.1156773 1.1646849 1.1757693 1.1855347 1.1933562 1.2257063 1.2516846 1.2726368 1.2872370 1.2991163 1.3223638 1.4308529 1.5072308 1.5742162 1.6165046 1.6316153 1.6870110 1.7317509 1.7754922 1.7785700 1.7832859 1.9196653 1.9486217 1.9499969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.80000 6576 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827210 -3.3826288 -3.3824066 -3.3823119 -3.3762153 -3.3761499 -2.0033260 -2.0033025 -2.0032175 -2.0031654 -2.0030476 -2.0030431 -2.0022980 -2.0022896 -2.0021861 -2.0021102 -1.4558933 -0.4359003 -0.3751090 -0.3505853 -0.2353924 -0.2037127 0.2117730 0.2529928 0.3293853 0.3309337 0.3330329 0.3374667 0.4193887 0.4298272 0.4379054 0.4422604 0.4517969 0.4680232 0.5801495 0.6204153 0.6414275 0.6800630 0.7153998 0.8099810 0.8713351 0.9120476 0.9181350 0.9943209 1.0109991 1.0885124 1.1076630 1.1135413 1.1518183 1.1761487 1.1931650 1.2236098 1.2236553 1.2616344 1.2968256 1.2990027 1.3188459 1.3569146 1.4251184 1.5473845 1.5587260 1.5794727 1.6141379 1.6251759 1.6826201 1.7538900 1.7941400 1.9127805 1.9162642 1.9831498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.80000 6577 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830252 -3.3826356 -3.3823983 -3.3820082 -3.3762488 -3.3761155 -2.0033322 -2.0032939 -2.0032212 -2.0031521 -2.0030499 -2.0030438 -2.0022938 -2.0022877 -2.0021872 -2.0021010 -1.4559337 -0.4349737 -0.3759339 -0.3509214 -0.2371176 -0.2015235 0.2126982 0.2509130 0.3283537 0.3319579 0.3338185 0.3376205 0.4146602 0.4323768 0.4391875 0.4442468 0.4514836 0.4699401 0.5842118 0.6188573 0.6381173 0.6823382 0.7107639 0.8104100 0.8691949 0.8996273 0.9220191 0.9902645 1.0123918 1.0899738 1.1119672 1.1270701 1.1578197 1.1817031 1.1953001 1.2228678 1.2295609 1.2616557 1.2957279 1.3015082 1.3184880 1.3514972 1.4170887 1.5289579 1.5357262 1.5731945 1.6033067 1.6440353 1.6804474 1.7797499 1.7927460 1.9066762 1.9293480 1.9900872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.80000 6578 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833593 -3.3826053 -3.3824280 -3.3816746 -3.3762819 -3.3760825 -2.0033326 -2.0032876 -2.0032193 -2.0031681 -2.0030607 -2.0030422 -2.0022915 -2.0022856 -2.0021970 -2.0021027 -1.4559769 -0.4333935 -0.3769937 -0.3518166 -0.2384583 -0.1997526 0.2147226 0.2488363 0.3260198 0.3320578 0.3358947 0.3378765 0.4098218 0.4315809 0.4437145 0.4468725 0.4517075 0.4720131 0.5849643 0.6189729 0.6341013 0.6799152 0.7075764 0.8170836 0.8665005 0.8889524 0.9285018 0.9805159 1.0188135 1.0894919 1.1166065 1.1419326 1.1590068 1.1856685 1.2029963 1.2211382 1.2333765 1.2581365 1.2931680 1.3057291 1.3113914 1.3641082 1.4053394 1.4990745 1.5258769 1.5649961 1.5893167 1.6696208 1.6838305 1.7812598 1.8163086 1.9019759 1.9359381 1.9901467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.80000 6579 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836826 -3.3825743 -3.3824587 -3.3813523 -3.3763133 -3.3760514 -2.0033355 -2.0032824 -2.0032262 -2.0031583 -2.0030607 -2.0030341 -2.0022916 -2.0022763 -2.0021952 -2.0021014 -1.4560219 -0.4311842 -0.3782401 -0.3532699 -0.2394349 -0.1984184 0.2179125 0.2469306 0.3235944 0.3310687 0.3376892 0.3386311 0.4051229 0.4302675 0.4472848 0.4498305 0.4537305 0.4742263 0.5818387 0.6210843 0.6287465 0.6747041 0.7059263 0.8283178 0.8617807 0.8855881 0.9324897 0.9714444 1.0278090 1.0866595 1.1237174 1.1527091 1.1607234 1.1840620 1.2153637 1.2188168 1.2359164 1.2482637 1.2867228 1.2991159 1.3227643 1.3850089 1.3913033 1.4716175 1.5173205 1.5534674 1.5845582 1.6761659 1.7049870 1.7819060 1.8403062 1.9009363 1.9329782 1.9835261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.80000 6580 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839878 -3.3825444 -3.3824878 -3.3810499 -3.3763430 -3.3760218 -2.0033277 -2.0032797 -2.0032227 -2.0031557 -2.0030677 -2.0030246 -2.0023115 -2.0022869 -2.0022037 -2.0021064 -1.4560675 -0.4283822 -0.3796113 -0.3552758 -0.2400961 -0.1974974 0.2222586 0.2453322 0.3213564 0.3290052 0.3376560 0.3410869 0.4006835 0.4290919 0.4484375 0.4529137 0.4581466 0.4765631 0.5763422 0.6212874 0.6236772 0.6689433 0.7059926 0.8400117 0.8593385 0.8879315 0.9299793 0.9692916 1.0378499 1.0831198 1.1320550 1.1514934 1.1706737 1.1808121 1.2125321 1.2275322 1.2334726 1.2387768 1.2783506 1.2972688 1.3338639 1.3777572 1.4116572 1.4474665 1.5086906 1.5436485 1.5865788 1.6772802 1.7241661 1.7906980 1.8544405 1.9050312 1.9225229 1.9694555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.80000 6581 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842698 -3.3825170 -3.3825146 -3.3807704 -3.3763706 -3.3759945 -2.0033280 -2.0032775 -2.0032209 -2.0031637 -2.0030711 -2.0030133 -2.0023125 -2.0022826 -2.0022058 -2.0021052 -1.4561122 -0.4250355 -0.3810371 -0.3578202 -0.2405055 -0.1969346 0.2276656 0.2441526 0.3193876 0.3260186 0.3371460 0.3436790 0.3965844 0.4281961 0.4486397 0.4560382 0.4629918 0.4789974 0.5702325 0.6123860 0.6242040 0.6640617 0.7079450 0.8444195 0.8671064 0.8929699 0.9234196 0.9740702 1.0477490 1.0800117 1.1401355 1.1483247 1.1705719 1.1854790 1.2019525 1.2198806 1.2356041 1.2423456 1.2712937 1.2963583 1.3294850 1.3830208 1.4244164 1.4408096 1.4991996 1.5386250 1.5937080 1.6778094 1.7325141 1.8088764 1.8581681 1.8954278 1.9277010 1.9432379 1.9974993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.64000 0.80000 6582 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845250 -3.3825387 -3.3824924 -3.3805172 -3.3763952 -3.3759702 -2.0033446 -2.0032781 -2.0032208 -2.0031626 -2.0030719 -2.0030163 -2.0023115 -2.0022751 -2.0022044 -2.0021132 -1.4561548 -0.4212069 -0.3824448 -0.3608763 -0.2407296 -0.1966561 0.2338787 0.2435545 0.3176086 0.3223821 0.3362154 0.3462078 0.3928798 0.4276542 0.4484787 0.4590691 0.4672680 0.4814904 0.5647652 0.6024399 0.6218366 0.6605839 0.7118916 0.8433943 0.8800029 0.8975879 0.9226177 0.9813782 1.0560476 1.0778791 1.1429380 1.1477498 1.1641063 1.1865303 1.1934055 1.2114383 1.2379218 1.2471260 1.2661345 1.2952529 1.3149991 1.3906595 1.4196009 1.4646217 1.4905756 1.5388588 1.6048898 1.6778762 1.7336290 1.8243572 1.8598758 1.8803482 1.9110692 1.9403874 1.9827976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.80000 6583 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847478 -3.3825607 -3.3824707 -3.3802973 -3.3764169 -3.3759486 -2.0033441 -2.0032751 -2.0032200 -2.0031636 -2.0030883 -2.0030117 -2.0023116 -2.0022873 -2.0022152 -2.0021145 -1.4561938 -0.4169770 -0.3837640 -0.3643980 -0.2408300 -0.1965804 0.2396279 0.2446163 0.3152293 0.3190462 0.3348859 0.3485721 0.3896165 0.4275302 0.4479575 0.4618752 0.4705703 0.4839825 0.5608157 0.5925269 0.6163914 0.6584042 0.7177801 0.8387795 0.8913560 0.9012522 0.9338701 0.9888336 1.0611671 1.0758449 1.1399283 1.1459227 1.1594482 1.1739105 1.1962463 1.2061298 1.2350329 1.2516640 1.2647191 1.2926291 1.3035395 1.3774315 1.4371405 1.4820113 1.4906090 1.5446524 1.6192388 1.6776474 1.7317167 1.8234285 1.8488408 1.8795528 1.8897022 1.9461768 1.9711547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 952.347 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.68000 0.80000 6584 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849364 -3.3825792 -3.3824528 -3.3801120 -3.3764356 -3.3759311 -2.0033465 -2.0032797 -2.0032279 -2.0031728 -2.0031037 -2.0030088 -2.0023243 -2.0022864 -2.0022234 -2.0021082 -1.4562277 -0.4124511 -0.3849305 -0.3683104 -0.2408576 -0.1966294 0.2413819 0.2505978 0.3107554 0.3176041 0.3332217 0.3506769 0.3868563 0.4278716 0.4469799 0.4643496 0.4727456 0.4863829 0.5589828 0.5834514 0.6087034 0.6570639 0.7254194 0.8296147 0.9004147 0.9096532 0.9525044 0.9954656 1.0614818 1.0718067 1.1359566 1.1417331 1.1495224 1.1699242 1.1922003 1.2055934 1.2297162 1.2553457 1.2666812 1.2880225 1.2988846 1.3610422 1.4468897 1.4962348 1.5032153 1.5562062 1.6343791 1.6785737 1.7280158 1.8138101 1.8286286 1.8500913 1.9084496 1.9484373 1.9627939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.80000 6585 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825934 -3.3824379 -3.3799649 -3.3764496 -3.3759156 -2.0033382 -2.0032650 -2.0032087 -2.0031657 -2.0031099 -2.0030140 -2.0023078 -2.0023057 -2.0022191 -2.0021033 -1.4562555 -0.4077828 -0.3858861 -0.3724873 -0.2408495 -0.1967355 0.2417240 0.2585932 0.3049450 0.3173542 0.3313525 0.3524335 0.3846566 0.4287025 0.4455011 0.4663973 0.4739148 0.4885593 0.5595382 0.5758048 0.5998693 0.6561733 0.7345212 0.8173701 0.9075683 0.9238380 0.9740904 1.0011170 1.0510325 1.0704411 1.1282697 1.1329997 1.1463494 1.1672440 1.1901130 1.2031401 1.2274388 1.2573581 1.2702094 1.2862061 1.2973107 1.3460277 1.4454408 1.5091196 1.5249785 1.5723576 1.6440651 1.6853150 1.7232021 1.8018307 1.8091892 1.8230777 1.9164564 1.9537791 1.9559398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 873.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.80000 6586 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851938 -3.3826037 -3.3824277 -3.3798585 -3.3764606 -3.3759053 -2.0033416 -2.0032656 -2.0032058 -2.0031710 -2.0031167 -2.0030209 -2.0023101 -2.0023058 -2.0022208 -2.0021072 -1.4562762 -0.4032394 -0.3865783 -0.3766897 -0.2408305 -0.1968469 0.2419423 0.2669620 0.2983730 0.3176578 0.3294939 0.3537551 0.3830562 0.4299311 0.4436352 0.4679259 0.4743747 0.4903273 0.5623676 0.5700449 0.5907707 0.6555546 0.7446380 0.8041374 0.9129146 0.9420328 0.9942000 1.0079718 1.0329738 1.0715950 1.1062864 1.1293611 1.1516435 1.1642446 1.1907182 1.1974969 1.2279120 1.2569866 1.2735893 1.2874630 1.2972012 1.3326835 1.4417593 1.5140498 1.5520236 1.5909084 1.6440292 1.6970790 1.7187632 1.7881336 1.7943957 1.8004306 1.9167381 1.9495420 1.9535839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.80000 6587 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852601 -3.3826099 -3.3824210 -3.3797940 -3.3764670 -3.3758985 -2.0033460 -2.0032595 -2.0031955 -2.0031810 -2.0031210 -2.0030064 -2.0023220 -2.0023024 -2.0022112 -2.0021017 -1.4562889 -0.3994201 -0.3869525 -0.3803534 -0.2408147 -0.1969273 0.2420990 0.2753041 0.2912018 0.3181682 0.3280101 0.3545781 0.3820876 0.4312470 0.4418414 0.4688724 0.4744962 0.4914967 0.5657045 0.5679558 0.5820831 0.6551754 0.7546916 0.7919450 0.9162798 0.9624589 1.0014874 1.0092942 1.0300780 1.0728345 1.0814514 1.1270262 1.1550560 1.1658871 1.1878563 1.1948128 1.2293618 1.2557756 1.2765714 1.2879832 1.3005120 1.3218575 1.4389858 1.5165737 1.5721102 1.6109410 1.6382234 1.6957702 1.7256278 1.7785325 1.7821635 1.7859660 1.9158383 1.9451367 1.9475426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.80000 6588 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852826 -3.3826122 -3.3824191 -3.3797726 -3.3764688 -3.3758965 -2.0033529 -2.0032570 -2.0031998 -2.0031834 -2.0031202 -2.0030216 -2.0023368 -2.0022986 -2.0022141 -2.0020984 -1.4562932 -0.3977358 -0.3870274 -0.3820373 -0.2408089 -0.1969567 0.2421574 0.2826925 0.2842199 0.3184306 0.3274120 0.3548560 0.3817649 0.4318900 0.4410136 0.4691873 0.4745155 0.4919069 0.5648675 0.5731618 0.5751949 0.6550449 0.7602256 0.7856543 0.9174321 0.9791324 0.9914710 1.0044944 1.0492939 1.0605031 1.0733508 1.1261214 1.1553085 1.1690727 1.1841200 1.1949667 1.2297747 1.2550798 1.2780299 1.2874114 1.3039145 1.3162596 1.4379505 1.5173551 1.5794531 1.6275030 1.6285471 1.6903734 1.7321363 1.7771775 1.7775509 1.7779807 1.9154236 1.9435970 1.9442356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.82000 6589 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825642 -3.3825637 -3.3824716 -3.3824689 -3.3761837 -3.3761817 -2.0033346 -2.0033103 -2.0032178 -2.0031656 -2.0030376 -2.0030327 -2.0022986 -2.0022896 -2.0021798 -2.0021066 -1.4558742 -0.4362585 -0.3745980 -0.3505569 -0.2333962 -0.2062804 0.2116390 0.2554286 0.3281523 0.3289256 0.3343252 0.3375308 0.4237739 0.4254343 0.4389303 0.4410251 0.4522480 0.4666732 0.5740535 0.6223985 0.6466333 0.6748578 0.7197130 0.8127897 0.8759267 0.9149702 0.9219650 0.9946742 1.0143152 1.0844538 1.1008915 1.1045668 1.1448098 1.1692282 1.1916178 1.2149113 1.2238515 1.2629179 1.2958472 1.3000403 1.3143156 1.3728066 1.4315275 1.5620642 1.5664731 1.5913092 1.6037693 1.6443036 1.6842928 1.7267088 1.7982830 1.8998001 1.9156313 1.9746369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.82000 6590 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828705 -3.3825563 -3.3824786 -3.3821632 -3.3762151 -3.3761496 -2.0033355 -2.0033016 -2.0032116 -2.0031449 -2.0030490 -2.0030416 -2.0022927 -2.0022849 -2.0021835 -2.0021091 -1.4558756 -0.4357930 -0.3750842 -0.3508346 -0.2353011 -0.2036553 0.2116894 0.2529236 0.3293728 0.3309573 0.3324181 0.3382423 0.4190740 0.4287721 0.4388797 0.4426321 0.4514866 0.4682791 0.5781394 0.6205164 0.6436573 0.6778329 0.7141154 0.8122023 0.8727204 0.9029250 0.9258371 0.9955067 1.0140588 1.0854874 1.1065758 1.1157387 1.1502073 1.1760143 1.1939647 1.2229037 1.2236381 1.2614489 1.2957710 1.3010676 1.3167578 1.3627163 1.4234309 1.5490666 1.5590569 1.5806205 1.6132384 1.6237454 1.6823937 1.7544643 1.7917761 1.9048863 1.9198110 1.9847870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.82000 6591 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832101 -3.3825870 -3.3824482 -3.3818253 -3.3762486 -3.3761164 -2.0033346 -2.0032964 -2.0032188 -2.0031703 -2.0030558 -2.0030490 -2.0022948 -2.0022871 -2.0021955 -2.0021111 -1.4558809 -0.4346643 -0.3758253 -0.3516675 -0.2368273 -0.2014191 0.2127927 0.2503919 0.3278598 0.3319323 0.3334905 0.3389253 0.4140440 0.4293466 0.4418822 0.4449818 0.4510535 0.4700704 0.5799189 0.6197201 0.6397804 0.6761422 0.7099857 0.8175838 0.8691712 0.8913702 0.9333959 0.9898871 1.0177210 1.0860775 1.1085427 1.1307059 1.1521119 1.1845085 1.1982346 1.2223413 1.2299867 1.2585596 1.2945253 1.3066963 1.3107969 1.3656967 1.4120534 1.5296259 1.5385487 1.5756960 1.6018631 1.6423097 1.6828702 1.7778893 1.7915814 1.9002914 1.9298305 1.9904811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.82000 6592 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835399 -3.3826182 -3.3824167 -3.3814956 -3.3762806 -3.3760832 -2.0033313 -2.0032866 -2.0032196 -2.0031581 -2.0030566 -2.0030346 -2.0022892 -2.0022787 -2.0021931 -2.0021019 -1.4558896 -0.4328908 -0.3767874 -0.3530505 -0.2379647 -0.1996306 0.2150653 0.2480094 0.3253663 0.3319329 0.3357618 0.3393319 0.4091570 0.4283980 0.4455971 0.4477363 0.4518573 0.4720431 0.5783510 0.6207204 0.6343567 0.6714777 0.7073141 0.8281084 0.8631941 0.8868724 0.9400055 0.9807955 1.0255158 1.0840437 1.1138216 1.1429014 1.1538936 1.1864371 1.2094833 1.2205570 1.2343935 1.2523014 1.2912634 1.3008126 1.3173604 1.3819376 1.3975396 1.5005878 1.5293993 1.5700132 1.5876285 1.6675053 1.6878251 1.7804914 1.8127131 1.8976663 1.9336814 1.9874294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1153.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.58000 0.82000 6593 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838556 -3.3826482 -3.3823860 -3.3811822 -3.3763112 -3.3760529 -2.0033355 -2.0032848 -2.0032237 -2.0031588 -2.0030534 -2.0030288 -2.0022910 -2.0022752 -2.0021942 -2.0020993 -1.4559013 -0.4305015 -0.3779201 -0.3549766 -0.2387451 -0.1982953 0.2185507 0.2459158 0.3229870 0.3307458 0.3382075 0.3394793 0.4045385 0.4271992 0.4470925 0.4506394 0.4554389 0.4741739 0.5740098 0.6225873 0.6267551 0.6660673 0.7062895 0.8408579 0.8581183 0.8882522 0.9416984 0.9753702 1.0349261 1.0804705 1.1218339 1.1441733 1.1642461 1.1836760 1.2164104 1.2225763 1.2342783 1.2440811 1.2823874 1.2975039 1.3304668 1.3824803 1.4050244 1.4737865 1.5213501 1.5592475 1.5849909 1.6774143 1.7053055 1.7833264 1.8323988 1.8998348 1.9279485 1.9755962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.82000 6594 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841500 -3.3826768 -3.3823577 -3.3808916 -3.3763401 -3.3760243 -2.0033412 -2.0032853 -2.0032218 -2.0031640 -2.0030577 -2.0030169 -2.0023135 -2.0022860 -2.0022012 -2.0021059 -1.4559152 -0.4275375 -0.3791603 -0.3574323 -0.2392246 -0.1973795 0.2232162 0.2442159 0.3208772 0.3284232 0.3390577 0.3409274 0.4002571 0.4261339 0.4471637 0.4536205 0.4602825 0.4764481 0.5683835 0.6170700 0.6234563 0.6613286 0.7072264 0.8462965 0.8647351 0.8925732 0.9360456 0.9779556 1.0444890 1.0772189 1.1308083 1.1417657 1.1735142 1.1811591 1.2086665 1.2237933 1.2320438 1.2437805 1.2738708 1.2967449 1.3352171 1.3781247 1.4297514 1.4516834 1.5128410 1.5494915 1.5896945 1.6793480 1.7224530 1.7943663 1.8425292 1.9064160 1.9154388 1.9549218 1.9995045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 908.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.62000 0.82000 6595 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844195 -3.3827031 -3.3823317 -3.3806248 -3.3763659 -3.3759982 -2.0033535 -2.0032798 -2.0032258 -2.0031623 -2.0030619 -2.0030090 -2.0023221 -2.0022788 -2.0022012 -2.0021118 -1.4559303 -0.4240520 -0.3804385 -0.3603939 -0.2394708 -0.1968203 0.2289378 0.2429975 0.3190473 0.3251611 0.3383924 0.3434424 0.3963698 0.4253376 0.4468451 0.4565803 0.4648951 0.4788379 0.5628286 0.6062104 0.6217807 0.6576719 0.7103922 0.8453845 0.8804037 0.8982720 0.9294817 0.9847405 1.0527644 1.0755387 1.1375247 1.1409145 1.1695001 1.1880916 1.1950410 1.2148467 1.2363878 1.2473227 1.2679292 1.2962892 1.3236020 1.3897814 1.4306316 1.4605632 1.5042823 1.5447069 1.5987404 1.6795405 1.7308009 1.8125243 1.8454641 1.8920608 1.9238315 1.9267205 1.9826870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.64000 0.82000 6596 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846592 -3.3827265 -3.3823088 -3.3803881 -3.3763894 -3.3759751 -2.0033508 -2.0032855 -2.0032276 -2.0031666 -2.0030696 -2.0030196 -2.0023176 -2.0022911 -2.0022063 -2.0021155 -1.4559457 -0.4201140 -0.3816850 -0.3638230 -0.2395531 -0.1965398 0.2353474 0.2424853 0.3172351 0.3214079 0.3372666 0.3458706 0.3929179 0.4248888 0.4462504 0.4593943 0.4687163 0.4812921 0.5583569 0.5952326 0.6170723 0.6550472 0.7158011 0.8432887 0.8951070 0.9038855 0.9306629 0.9921022 1.0582396 1.0754372 1.1365327 1.1443195 1.1629093 1.1786429 1.1950821 1.2080790 1.2351502 1.2518580 1.2655280 1.2952516 1.3094806 1.3887561 1.4361411 1.4820643 1.4996013 1.5453797 1.6113120 1.6787645 1.7330982 1.8216464 1.8515015 1.8770525 1.8941620 1.9361568 1.9688533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 785.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.82000 6597 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848662 -3.3827463 -3.3822892 -3.3801853 -3.3764094 -3.3759558 -2.0033562 -2.0032863 -2.0032220 -2.0031717 -2.0030900 -2.0030120 -2.0023155 -2.0023033 -2.0022189 -2.0021140 -1.4559605 -0.4158126 -0.3828331 -0.3676590 -0.2395340 -0.1964541 0.2398670 0.2450227 0.3139931 0.3187455 0.3357570 0.3481006 0.3899446 0.4248466 0.4453043 0.4619505 0.4714929 0.4837380 0.5557036 0.5849751 0.6098836 0.6531695 0.7231929 0.8378693 0.9056623 0.9105769 0.9436003 0.9986402 1.0609540 1.0737829 1.1352380 1.1420188 1.1563334 1.1682571 1.1935741 1.2055147 1.2308297 1.2564220 1.2669173 1.2919528 1.3009487 1.3735719 1.4516110 1.4933772 1.5094338 1.5524216 1.6262090 1.6778200 1.7324890 1.8155275 1.8418628 1.8638914 1.8881018 1.9419838 1.9580176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.82000 6598 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850349 -3.3827628 -3.3822728 -3.3800188 -3.3764257 -3.3759391 -2.0033497 -2.0032837 -2.0032141 -2.0031729 -2.0030996 -2.0030042 -2.0023134 -2.0023044 -2.0022192 -2.0021044 -1.4559736 -0.4112683 -0.3838238 -0.3718050 -0.2394652 -0.1964847 0.2404421 0.2523579 0.3086658 0.3179331 0.3339772 0.3500379 0.3875028 0.4252413 0.4439429 0.4641470 0.4731964 0.4860692 0.5553117 0.5760383 0.6012356 0.6517632 0.7321649 0.8284039 0.9132902 0.9218143 0.9632042 1.0039526 1.0595108 1.0687078 1.1333180 1.1412455 1.1419567 1.1638296 1.1901615 1.2041493 1.2283347 1.2600414 1.2708629 1.2877559 1.2983899 1.3571056 1.4547795 1.5114827 1.5221395 1.5666918 1.6397352 1.6795756 1.7300785 1.8048793 1.8216532 1.8362428 1.9049824 1.9449121 1.9510460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.82000 6599 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851638 -3.3827752 -3.3822604 -3.3798919 -3.3764382 -3.3759263 -2.0033425 -2.0032815 -2.0032089 -2.0031715 -2.0031020 -2.0030020 -2.0023125 -2.0023035 -2.0022175 -2.0021017 -1.4559842 -0.4066711 -0.3846061 -0.3760925 -0.2393849 -0.1965656 0.2405453 0.2606433 0.3023305 0.3179244 0.3321201 0.3515903 0.3856319 0.4260415 0.4422194 0.4658896 0.4740325 0.4881155 0.5572522 0.5688742 0.5920512 0.6506990 0.7422138 0.8165511 0.9192904 0.9375001 0.9844903 1.0088267 1.0458080 1.0688084 1.1195084 1.1333503 1.1462766 1.1580016 1.1904723 1.1996062 1.2292285 1.2612050 1.2753865 1.2873020 1.2975858 1.3416105 1.4515016 1.5220099 1.5441209 1.5852438 1.6452789 1.6887820 1.7259519 1.7927496 1.8029148 1.8118769 1.9110980 1.9436984 1.9499047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.82000 6600 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852514 -3.3827834 -3.3822521 -3.3798062 -3.3764464 -3.3759182 -2.0033468 -2.0032743 -2.0032031 -2.0031770 -2.0031074 -2.0029968 -2.0023274 -2.0023032 -2.0022168 -2.0020988 -1.4559917 -0.4023964 -0.3851346 -0.3801677 -0.2393190 -0.1966468 0.2406301 0.2689538 0.2954571 0.3182743 0.3304757 0.3526774 0.3843684 0.4270685 0.4404220 0.4670989 0.4743508 0.4896685 0.5612466 0.5639146 0.5830300 0.6499624 0.7525043 0.8044658 0.9234818 0.9562856 0.9999546 1.0169736 1.0289515 1.0705572 1.0954759 1.1341043 1.1467059 1.1578799 1.1896616 1.1959824 1.2312823 1.2601832 1.2793696 1.2888754 1.2995870 1.3278931 1.4479169 1.5255087 1.5670010 1.6055179 1.6427106 1.6988532 1.7233128 1.7816391 1.7878861 1.7932433 1.9112645 1.9400473 1.9466782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 658.240 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.74000 0.82000 6601 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852957 -3.3827877 -3.3822479 -3.3797635 -3.3764507 -3.3759133 -2.0033572 -2.0032675 -2.0031948 -2.0031793 -2.0031141 -2.0030032 -2.0023399 -2.0023090 -2.0022098 -2.0020966 -1.4559956 -0.3993873 -0.3853579 -0.3831224 -0.2392827 -0.1966956 0.2406886 0.2762146 0.2889575 0.3186209 0.3294591 0.3532348 0.3837302 0.4278784 0.4391683 0.4677159 0.4744300 0.4905164 0.5611449 0.5672096 0.5747366 0.6495836 0.7606437 0.7952763 0.9256458 0.9757658 0.9999402 1.0086017 1.0427478 1.0685559 1.0737492 1.1360801 1.1424733 1.1630411 1.1852212 1.1962322 1.2325012 1.2588891 1.2826418 1.2884228 1.3062338 1.3161718 1.4458553 1.5269835 1.5803789 1.6242425 1.6367733 1.6959409 1.7295556 1.7755684 1.7783310 1.7822216 1.9106224 1.9386389 1.9411892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 0.84000 6602 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827205 -3.3826261 -3.3824070 -3.3823145 -3.3762167 -3.3761480 -2.0033221 -2.0033124 -2.0032106 -2.0031652 -2.0030426 -2.0030387 -2.0022985 -2.0022869 -2.0021836 -2.0021038 -1.4558945 -0.4361584 -0.3744146 -0.3505864 -0.2311755 -0.2093330 0.2123490 0.2583660 0.3259758 0.3262434 0.3364972 0.3371535 0.4206870 0.4285646 0.4401884 0.4404749 0.4530609 0.4656105 0.5685162 0.6246320 0.6510892 0.6689730 0.7253113 0.8163057 0.8817886 0.9169639 0.9262569 0.9935356 1.0153559 1.0796822 1.0885922 1.1020478 1.1392034 1.1614187 1.1897203 1.2064783 1.2236569 1.2660164 1.2952263 1.3010389 1.3102907 1.3883335 1.4383864 1.5464189 1.5781642 1.5909705 1.6321269 1.6615938 1.6856572 1.7067953 1.8033352 1.8817752 1.9184419 1.9647828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.84000 6603 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827141 -3.3827131 -3.3823214 -3.3823198 -3.3761828 -3.3761818 -2.0033279 -2.0033088 -2.0032133 -2.0031633 -2.0030370 -2.0030302 -2.0022968 -2.0022890 -2.0021861 -2.0021054 -1.4558565 -0.4361563 -0.3745597 -0.3508061 -0.2332305 -0.2063211 0.2115511 0.2554251 0.3278906 0.3291256 0.3334419 0.3386061 0.4233650 0.4247466 0.4395211 0.4415348 0.4519247 0.4668782 0.5723956 0.6224583 0.6484755 0.6725629 0.7188972 0.8147315 0.8776644 0.9062274 0.9294074 0.9964508 1.0165988 1.0807659 1.0997742 1.1070453 1.1425825 1.1694246 1.1925174 1.2138367 1.2238123 1.2639087 1.2953797 1.3012490 1.3134022 1.3769325 1.4302100 1.5617254 1.5705817 1.5896327 1.6042759 1.6433103 1.6843857 1.7272690 1.7956773 1.8938171 1.9176922 1.9763728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.84000 6604 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830573 -3.3827450 -3.3822911 -3.3819781 -3.3762152 -3.3761497 -2.0033364 -2.0033039 -2.0032161 -2.0031596 -2.0030529 -2.0030404 -2.0022941 -2.0022857 -2.0021926 -2.0021128 -1.4558229 -0.4354872 -0.3749669 -0.3515775 -0.2349516 -0.2036267 0.2117247 0.2524191 0.3290759 0.3309953 0.3316479 0.3397927 0.4182256 0.4264231 0.4410125 0.4436108 0.4509401 0.4683549 0.5747427 0.6209726 0.6448949 0.6716307 0.7139318 0.8185477 0.8734190 0.8942245 0.9376167 0.9953751 1.0183098 1.0825101 1.1023452 1.1186593 1.1440436 1.1805762 1.1956147 1.2226537 1.2233125 1.2610811 1.2949564 1.3050591 1.3124225 1.3724612 1.4187585 1.5507055 1.5610092 1.5831228 1.6124380 1.6217638 1.6850436 1.7535996 1.7896933 1.8951436 1.9240959 1.9863442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.84000 6605 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833934 -3.3827769 -3.3822593 -3.3816432 -3.3762477 -3.3761163 -2.0033342 -2.0032949 -2.0032154 -2.0031638 -2.0030522 -2.0030363 -2.0022914 -2.0022868 -2.0021934 -2.0021098 -1.4557937 -0.4341621 -0.3756184 -0.3528920 -0.2362799 -0.2013633 0.2130332 0.2495331 0.3271034 0.3317253 0.3335106 0.3405725 0.4131331 0.4262198 0.4442091 0.4461094 0.4507136 0.4700393 0.5744008 0.6209662 0.6396338 0.6675135 0.7104070 0.8276377 0.8663028 0.8891086 0.9459630 0.9885953 1.0243297 1.0823988 1.1044999 1.1312394 1.1453817 1.1879378 1.2035282 1.2219480 1.2295190 1.2568623 1.2939618 1.3039093 1.3139877 1.3809223 1.4044716 1.5306382 1.5432090 1.5798240 1.6006588 1.6408562 1.6869496 1.7758465 1.7896399 1.8934049 1.9307495 1.9896419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.84000 6606 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837178 -3.3828081 -3.3822280 -3.3813208 -3.3762788 -3.3760845 -2.0033254 -2.0032898 -2.0032165 -2.0031587 -2.0030470 -2.0030297 -2.0022903 -2.0022777 -2.0021921 -2.0020997 -1.4557693 -0.4322039 -0.3764771 -0.3547396 -0.2372214 -0.1995731 0.2155688 0.2469165 0.3246372 0.3317489 0.3357153 0.3409698 0.4083358 0.4252169 0.4460899 0.4487946 0.4530424 0.4719205 0.5712573 0.6221336 0.6318843 0.6624818 0.7084380 0.8403151 0.8587148 0.8900968 0.9515188 0.9815153 1.0328208 1.0791907 1.1112451 1.1344029 1.1547341 1.1873417 1.2159142 1.2199935 1.2318695 1.2510225 1.2877114 1.2979705 1.3263945 1.3882015 1.3999233 1.5028393 1.5344764 1.5763657 1.5863750 1.6664359 1.6916774 1.7808998 1.8066151 1.8937733 1.9316103 1.9821095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.58000 0.84000 6607 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840235 -3.3828384 -3.3821988 -3.3810179 -3.3763085 -3.3760548 -2.0033376 -2.0032874 -2.0032236 -2.0031649 -2.0030420 -2.0030270 -2.0023052 -2.0022784 -2.0021933 -2.0021014 -1.4557495 -0.4296462 -0.3774903 -0.3571065 -0.2378182 -0.1982493 0.2193504 0.2446797 0.3224089 0.3303692 0.3381546 0.3409933 0.4038903 0.4240993 0.4460435 0.4515707 0.4576142 0.4739832 0.5663262 0.6215508 0.6231028 0.6580088 0.7083626 0.8483219 0.8609515 0.8940354 0.9491782 0.9814413 1.0418128 1.0756226 1.1204811 1.1323411 1.1674520 1.1837009 1.2137902 1.2267978 1.2273395 1.2478600 1.2778783 1.2969575 1.3370636 1.3768499 1.4237464 1.4773740 1.5267116 1.5642033 1.5874866 1.6788692 1.7055363 1.7860568 1.8221366 1.8989091 1.9232887 1.9648332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 641.339 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.60000 0.84000 6608 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843066 -3.3828663 -3.3821718 -3.3807393 -3.3763365 -3.3760272 -2.0033552 -2.0032943 -2.0032305 -2.0031649 -2.0030476 -2.0030124 -2.0023222 -2.0022830 -2.0021979 -2.0021067 -1.4557339 -0.4265348 -0.3785947 -0.3599708 -0.2381328 -0.1973472 0.2243211 0.2428974 0.3204821 0.3277856 0.3401897 0.3410504 0.3998419 0.4231283 0.4454872 0.4543804 0.4624065 0.4762050 0.5608982 0.6099826 0.6218933 0.6543706 0.7105937 0.8469552 0.8772525 0.8994012 0.9414284 0.9875768 1.0497502 1.0739080 1.1290777 1.1307250 1.1743317 1.1826030 1.2032549 1.2183170 1.2333694 1.2492190 1.2705584 1.2968627 1.3313874 1.3837195 1.4445257 1.4616590 1.5186247 1.5545733 1.5945164 1.6810890 1.7211481 1.7989227 1.8294951 1.9068514 1.9095514 1.9401167 1.9826930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.84000 6609 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845618 -3.3828910 -3.3821475 -3.3804873 -3.3763609 -3.3760027 -2.0033583 -2.0032907 -2.0032280 -2.0031641 -2.0030595 -2.0030061 -2.0023224 -2.0022800 -2.0022015 -2.0021112 -1.4557220 -0.4229284 -0.3797227 -0.3632997 -0.2382366 -0.1967976 0.2303197 0.2416385 0.3187969 0.3242854 0.3395444 0.3432810 0.3962276 0.4224286 0.4447322 0.4571177 0.4666613 0.4785497 0.5560734 0.5980593 0.6179286 0.6514689 0.7153021 0.8459687 0.8951928 0.9051783 0.9359408 0.9948461 1.0551617 1.0748938 1.1276563 1.1379796 1.1684722 1.1861399 1.1928841 1.2114187 1.2337375 1.2528511 1.2670798 1.2965950 1.3168114 1.3943348 1.4422320 1.4793964 1.5119402 1.5504486 1.6049960 1.6804619 1.7301036 1.8146110 1.8342209 1.8873628 1.9099329 1.9222981 1.9673297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 920.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.64000 0.84000 6610 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847858 -3.3829127 -3.3821265 -3.3802670 -3.3763823 -3.3759810 -2.0033473 -2.0032893 -2.0032239 -2.0031659 -2.0030634 -2.0030127 -2.0023157 -2.0022900 -2.0022055 -2.0021139 -1.4557135 -0.4189028 -0.3808073 -0.3670434 -0.2382007 -0.1965181 0.2367250 0.2413324 0.3167456 0.3206548 0.3382492 0.3455981 0.3930749 0.4220658 0.4437348 0.4596806 0.4700041 0.4809619 0.5526930 0.5867343 0.6113370 0.6491593 0.7222645 0.8437300 0.9107496 0.9110664 0.9392766 1.0011769 1.0584143 1.0762712 1.1265289 1.1401061 1.1618180 1.1746260 1.1949143 1.2061461 1.2303361 1.2575476 1.2676711 1.2953132 1.3045361 1.3870072 1.4533837 1.4944714 1.5156415 1.5522160 1.6181873 1.6786923 1.7337988 1.8144291 1.8472235 1.8730967 1.8791069 1.9321487 1.9552656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.84000 6611 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849742 -3.3829309 -3.3821083 -3.3800822 -3.3764004 -3.3759629 -2.0033447 -2.0032892 -2.0032088 -2.0031726 -2.0030692 -2.0030013 -2.0023148 -2.0023058 -2.0022066 -2.0021046 -1.4557075 -0.4145575 -0.3817869 -0.3711252 -0.2380888 -0.1964232 0.2391697 0.2460586 0.3125547 0.3188165 0.3366171 0.3476891 0.3904249 0.4220865 0.4424203 0.4619607 0.4722876 0.4833492 0.5513298 0.5766221 0.6030126 0.6472865 0.7310110 0.8378249 0.9176172 0.9227057 0.9536805 1.0060062 1.0607055 1.0732510 1.1252285 1.1383805 1.1520156 1.1677371 1.1913498 1.2045996 1.2278618 1.2621750 1.2709113 1.2909860 1.2996512 1.3711755 1.4630489 1.5070598 1.5281006 1.5623801 1.6325133 1.6774810 1.7345308 1.8059555 1.8356548 1.8502919 1.8863719 1.9368059 1.9469197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.68000 0.84000 6612 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829454 -3.3820942 -3.3799357 -3.3764152 -3.3759485 -2.0033543 -2.0032880 -2.0032076 -2.0031785 -2.0030907 -2.0030011 -2.0023164 -2.0023055 -2.0022172 -2.0021064 -1.4557036 -0.4100361 -0.3826092 -0.3754204 -0.2379521 -0.1964353 0.2391564 0.2539383 0.3067183 0.3183866 0.3348268 0.3494486 0.3883167 0.4224899 0.4407875 0.4638582 0.4735865 0.4855767 0.5521994 0.5681911 0.5939067 0.6457807 0.7409763 0.8283103 0.9247691 0.9351081 0.9735277 1.0098618 1.0564553 1.0688388 1.1229801 1.1325752 1.1433202 1.1621364 1.1902443 1.2010849 1.2287672 1.2647576 1.2760185 1.2877223 1.2984228 1.3544936 1.4616925 1.5262044 1.5395258 1.5803877 1.6431700 1.6810154 1.7329041 1.7952571 1.8148829 1.8248753 1.9011820 1.9360921 1.9447292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.84000 6613 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852318 -3.3829557 -3.3820841 -3.3798286 -3.3764250 -3.3759380 -2.0033427 -2.0032906 -2.0032022 -2.0031692 -2.0030962 -2.0029831 -2.0023162 -2.0023046 -2.0022115 -2.0020937 -1.4557012 -0.4055869 -0.3832362 -0.3796890 -0.2378291 -0.1964905 0.2390959 0.2620437 0.3002534 0.3184969 0.3331275 0.3507864 0.3867866 0.4231840 0.4390232 0.4652888 0.4741955 0.4874505 0.5550706 0.5619318 0.5848089 0.6446563 0.7514363 0.8171320 0.9299840 0.9513815 0.9925735 1.0151670 1.0407022 1.0704857 1.1083162 1.1252555 1.1485410 1.1559530 1.1907507 1.1973103 1.2315166 1.2645918 1.2810346 1.2894289 1.2986022 1.3390732 1.4576750 1.5335779 1.5603558 1.6009273 1.6450940 1.6919187 1.7292423 1.7849487 1.7958829 1.8036840 1.9059952 1.9337568 1.9445642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.72000 0.84000 6614 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852980 -3.3829621 -3.3820779 -3.3797642 -3.3764315 -3.3759319 -2.0033475 -2.0032921 -2.0031992 -2.0031789 -2.0031033 -2.0029808 -2.0023323 -2.0023047 -2.0022152 -2.0020959 -1.4556999 -0.4017833 -0.3837944 -0.3832112 -0.2377459 -0.1965422 0.2390798 0.2693240 0.2940276 0.3187834 0.3318495 0.3516222 0.3858588 0.4239117 0.4375423 0.4661754 0.4744130 0.4887221 0.5568901 0.5607607 0.5764461 0.6439543 0.7608904 0.8068680 0.9330996 0.9698765 1.0017668 1.0173965 1.0348581 1.0714137 1.0851261 1.1259358 1.1484190 1.1572481 1.1870345 1.1970608 1.2339004 1.2629695 1.2852420 1.2907062 1.3028728 1.3255590 1.4545375 1.5358155 1.5779373 1.6206139 1.6419061 1.6993237 1.7279797 1.7771832 1.7817169 1.7886633 1.9061447 1.9329287 1.9401212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 920.483 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.74000 0.84000 6615 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853199 -3.3829643 -3.3820756 -3.3797426 -3.3764334 -3.3759290 -2.0033490 -2.0032788 -2.0031885 -2.0031756 -2.0031047 -2.0029842 -2.0023429 -2.0023010 -2.0022051 -2.0020912 -1.4556995 -0.4000676 -0.3851431 -0.3836720 -0.2377166 -0.1965626 0.2390810 0.2729395 0.2907772 0.3189317 0.3313645 0.3519062 0.3855501 0.4242407 0.4369433 0.4664748 0.4744658 0.4891786 0.5558732 0.5642871 0.5713327 0.6437167 0.7653621 0.8020688 0.9341455 0.9831255 0.9998398 1.0090099 1.0525673 1.0600337 1.0763106 1.1265832 1.1466182 1.1601734 1.1845115 1.1977800 1.2347895 1.2620735 1.2887999 1.2889251 1.3090127 1.3169856 1.4533977 1.5364828 1.5845506 1.6313030 1.6390005 1.6979506 1.7310621 1.7745844 1.7757353 1.7829634 1.9058999 1.9348612 1.9352876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.86000 6616 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828763 -3.3827828 -3.3822501 -3.3821583 -3.3762507 -3.3761145 -2.0033230 -2.0033147 -2.0032107 -2.0031650 -2.0030553 -2.0030393 -2.0022978 -2.0022857 -2.0021819 -2.0021093 -1.4559538 -0.4355998 -0.3745527 -0.3506732 -0.2288108 -0.2127627 0.2138423 0.2618024 0.3221235 0.3243294 0.3363678 0.3388663 0.4162205 0.4331234 0.4399171 0.4423628 0.4541602 0.4648500 0.5636535 0.6271326 0.6548523 0.6626002 0.7319110 0.8204338 0.8886487 0.9177497 0.9309603 0.9916582 1.0138766 1.0724696 1.0786741 1.1001598 1.1335643 1.1527331 1.1886056 1.2001344 1.2230476 1.2692334 1.2947106 1.3017973 1.3068291 1.4014125 1.4458366 1.5241922 1.5910936 1.5952528 1.6483866 1.6753353 1.6866357 1.7094623 1.8090575 1.8627745 1.9213580 1.9551090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.86000 6617 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828699 -3.3825569 -3.3824770 -3.3821652 -3.3762164 -3.3761482 -2.0033231 -2.0033120 -2.0032130 -2.0031629 -2.0030456 -2.0030391 -2.0022970 -2.0022886 -2.0021897 -2.0021066 -1.4558768 -0.4360605 -0.3743649 -0.3508367 -0.2309182 -0.2094824 0.2122473 0.2584227 0.3252787 0.3268054 0.3348307 0.3390435 0.4202811 0.4278571 0.4407971 0.4410003 0.4527357 0.4657557 0.5671649 0.6246979 0.6525136 0.6666959 0.7249196 0.8179693 0.8837542 0.9093465 0.9326966 0.9953516 1.0173935 1.0749030 1.0888874 1.1043498 1.1349290 1.1629511 1.1905648 1.2055803 1.2235411 1.2672007 1.2948114 1.3019037 1.3098126 1.3913594 1.4372662 1.5468222 1.5819192 1.5885883 1.6329296 1.6608534 1.6867771 1.7066121 1.8006059 1.8771952 1.9194684 1.9664420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.86000 6618 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829021 -3.3829013 -3.3821346 -3.3821332 -3.3761827 -3.3761817 -2.0033294 -2.0033099 -2.0032157 -2.0031635 -2.0030409 -2.0030291 -2.0022968 -2.0022905 -2.0021865 -2.0021059 -1.4558038 -0.4358540 -0.3744341 -0.3515487 -0.2328153 -0.2063668 0.2115109 0.2549297 0.3274347 0.3298159 0.3318935 0.3405164 0.4222338 0.4230063 0.4410735 0.4428505 0.4513057 0.4668905 0.5697592 0.6226451 0.6492899 0.6665200 0.7192465 0.8201216 0.8789617 0.8974148 0.9411636 0.9968837 1.0196241 1.0771439 1.0985595 1.1074613 1.1353604 1.1755620 1.1940006 1.2141313 1.2235113 1.2646697 1.2949228 1.3044479 1.3115333 1.3830961 1.4258908 1.5608971 1.5775602 1.5869020 1.6053953 1.6415596 1.6880905 1.7265861 1.7934214 1.8843629 1.9223179 1.9786445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1185.235 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.52000 0.86000 6619 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832435 -3.3829348 -3.3821019 -3.3817937 -3.3762147 -3.3761491 -2.0033324 -2.0033032 -2.0032079 -2.0031668 -2.0030421 -2.0030364 -2.0022928 -2.0022841 -2.0021902 -2.0021079 -1.4557358 -0.4349863 -0.3747585 -0.3527969 -0.2343482 -0.2036293 0.2118404 0.2515189 0.3285799 0.3300206 0.3321377 0.3416510 0.4169972 0.4236564 0.4433045 0.4450547 0.4502862 0.4682536 0.5703091 0.6217635 0.6443781 0.6629898 0.7149854 0.8272931 0.8708253 0.8921402 0.9506478 0.9933067 1.0242933 1.0800391 1.0978614 1.1186802 1.1361422 1.1871869 1.1988035 1.2228719 1.2229196 1.2613361 1.2949461 1.3062301 1.3125488 1.3838541 1.4115371 1.5521251 1.5650649 1.5867374 1.6117198 1.6201004 1.6897281 1.7511618 1.7883526 1.8862416 1.9278482 1.9870703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1593.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.86000 6620 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835748 -3.3829672 -3.3820708 -3.3814640 -3.3762462 -3.3761163 -2.0033269 -2.0032937 -2.0032097 -2.0031592 -2.0030425 -2.0030365 -2.0022895 -2.0022796 -2.0021895 -2.0021051 -1.4556736 -0.4334726 -0.3753161 -0.3545688 -0.2354814 -0.2013609 0.2133744 0.2483531 0.3262654 0.3314086 0.3338171 0.3423658 0.4120218 0.4230933 0.4453952 0.4474803 0.4511654 0.4698448 0.5682744 0.6221467 0.6366775 0.6583902 0.7122057 0.8386103 0.8613581 0.8931901 0.9590272 0.9866371 1.0317057 1.0790840 1.1010637 1.1237852 1.1435323 1.1900276 1.2103373 1.2213302 1.2281175 1.2572712 1.2925336 1.2990433 1.3229158 1.3930750 1.3984493 1.5321236 1.5491731 1.5847598 1.5998073 1.6400544 1.6916277 1.7727428 1.7876325 1.8873316 1.9314467 1.9871753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.56000 0.86000 6621 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838910 -3.3829986 -3.3820408 -3.3811513 -3.3762771 -3.3760862 -2.0033425 -2.0032963 -2.0032214 -2.0031683 -2.0030453 -2.0030207 -2.0022911 -2.0022778 -2.0021923 -2.0021044 -1.4556178 -0.4313404 -0.3760671 -0.3568483 -0.2362354 -0.1995874 0.2161791 0.2455519 0.3239641 0.3315133 0.3357846 0.3426589 0.4074274 0.4220662 0.4453036 0.4499761 0.4550908 0.4716481 0.5641570 0.6226161 0.6262290 0.6542822 0.7111936 0.8499414 0.8573754 0.8972457 0.9610216 0.9841931 1.0400132 1.0753535 1.1095948 1.1219906 1.1568664 1.1878803 1.2172677 1.2223498 1.2276024 1.2535556 1.2828676 1.2973197 1.3358152 1.3792245 1.4176929 1.5059260 1.5406497 1.5815338 1.5873408 1.6661496 1.6949520 1.7824079 1.7985392 1.8906071 1.9293399 1.9746064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.58000 0.86000 6622 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841861 -3.3830272 -3.3820129 -3.3808598 -3.3763056 -3.3760571 -2.0033365 -2.0032952 -2.0032184 -2.0031672 -2.0030284 -2.0030140 -2.0023156 -2.0022857 -2.0021907 -2.0021044 -1.4555687 -0.4286278 -0.3769571 -0.3596146 -0.2366618 -0.1982884 0.2202481 0.2431967 0.3219515 0.3299430 0.3381477 0.3425306 0.4032402 0.4210156 0.4444618 0.4525668 0.4598802 0.4736573 0.5590507 0.6136281 0.6221906 0.6507926 0.7124246 0.8486239 0.8716026 0.9028694 0.9541782 0.9897856 1.0475131 1.0730826 1.1191542 1.1200666 1.1697057 1.1839452 1.2100725 1.2212162 1.2298333 1.2528983 1.2741773 1.2973672 1.3377753 1.3779416 1.4418884 1.4828419 1.5331960 1.5678521 1.5925556 1.6803565 1.7056533 1.7902057 1.8103524 1.8976599 1.9195442 1.9532133 1.9852642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 838.674 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.86000 6623 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844563 -3.3830537 -3.3819877 -3.3805940 -3.3763316 -3.3760309 -2.0033591 -2.0032947 -2.0032284 -2.0031637 -2.0030456 -2.0030069 -2.0023232 -2.0022834 -2.0021968 -2.0021112 -1.4555263 -0.4253856 -0.3779234 -0.3628391 -0.2368287 -0.1974104 0.2254951 0.2413360 0.3202351 0.3271049 0.3404277 0.3421002 0.3994860 0.4201302 0.4434620 0.4551417 0.4644246 0.4758339 0.5540471 0.6009471 0.6188927 0.6477517 0.7162499 0.8476994 0.8894223 0.9092269 0.9461555 0.9971651 1.0527804 1.0741133 1.1169001 1.1296458 1.1737454 1.1838854 1.1984769 1.2149243 1.2313910 1.2551335 1.2693719 1.2974324 1.3244477 1.3917395 1.4559850 1.4771803 1.5261245 1.5591513 1.6007231 1.6821661 1.7205696 1.8038385 1.8163792 1.9000751 1.9103849 1.9261169 1.9662712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.62000 0.86000 6624 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846970 -3.3830774 -3.3819653 -3.3803579 -3.3763546 -3.3760076 -2.0033660 -2.0033050 -2.0032159 -2.0031702 -2.0030604 -2.0030130 -2.0023257 -2.0022830 -2.0022000 -2.0021105 -1.4554907 -0.4216785 -0.3789008 -0.3664795 -0.2368110 -0.1968770 0.2317102 0.2400321 0.3186530 0.3234313 0.3405515 0.3433096 0.3961892 0.4195110 0.4423290 0.4576166 0.4682623 0.4781332 0.5500657 0.5887018 0.6129618 0.6451104 0.7225874 0.8473964 0.9068056 0.9161510 0.9425133 1.0032944 1.0563981 1.0771210 1.1154371 1.1356507 1.1668989 1.1826821 1.1938588 1.2085812 1.2287501 1.2590578 1.2687928 1.2972535 1.3100945 1.3969866 1.4575563 1.4949471 1.5239601 1.5561646 1.6116430 1.6803220 1.7304762 1.8098300 1.8302180 1.8813030 1.8955400 1.9200453 1.9532209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.86000 6625 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830974 -3.3819459 -3.3801549 -3.3763744 -3.3759874 -2.0033509 -2.0033046 -2.0032116 -2.0031725 -2.0030540 -2.0029922 -2.0022982 -2.0022962 -2.0022008 -2.0020983 -1.4554615 -0.4175900 -0.3798261 -0.3704735 -0.2366805 -0.1966023 0.2374282 0.2405014 0.3160829 0.3202468 0.3392012 0.3454517 0.3933718 0.4192171 0.4409824 0.4599013 0.4711269 0.4804907 0.5477880 0.5775345 0.6050683 0.6428350 0.7309709 0.8449465 0.9187014 0.9261651 0.9479565 1.0075294 1.0598544 1.0778739 1.1142635 1.1356001 1.1598018 1.1743400 1.1933970 1.2046998 1.2260891 1.2640413 1.2714018 1.2949626 1.3011541 1.3860408 1.4689135 1.5054968 1.5345308 1.5606598 1.6246448 1.6777312 1.7356239 1.8043494 1.8455961 1.8639985 1.8706348 1.9264369 1.9448940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.66000 0.86000 6626 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850727 -3.3831140 -3.3819302 -3.3799893 -3.3763907 -3.3759718 -2.0033520 -2.0033028 -2.0032080 -2.0031770 -2.0030671 -2.0030012 -2.0023189 -2.0023096 -2.0022010 -2.0021014 -1.4554387 -0.4132336 -0.3806447 -0.3747265 -0.2365013 -0.1965006 0.2378051 0.2472287 0.3111571 0.3190879 0.3375577 0.3473790 0.3910662 0.4192702 0.4393900 0.4618846 0.4729652 0.4827956 0.5475764 0.5679101 0.5961555 0.6409154 0.7407837 0.8386474 0.9274497 0.9364595 0.9633457 1.0103974 1.0617474 1.0735976 1.1120711 1.1336339 1.1478763 1.1695665 1.1907956 1.2020855 1.2266877 1.2679420 1.2760746 1.2894654 1.2993692 1.3697416 1.4718398 1.5225416 1.5435975 1.5762910 1.6373625 1.6769124 1.7373267 1.7956371 1.8293692 1.8387232 1.8847923 1.9271753 1.9415068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.86000 6627 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3831263 -3.3819176 -3.3798622 -3.3764030 -3.3759587 -2.0033472 -2.0032965 -2.0031975 -2.0031766 -2.0030856 -2.0029814 -2.0023198 -2.0023067 -2.0022101 -2.0020946 -1.4554219 -0.4087865 -0.3813270 -0.3790573 -0.2363233 -0.1964953 0.2375279 0.2550266 0.3051707 0.3188750 0.3358959 0.3489420 0.3893084 0.4196335 0.4376518 0.4634801 0.4739575 0.4848896 0.5493614 0.5602953 0.5870894 0.6393976 0.7513308 0.8293149 0.9349043 0.9486713 0.9822175 1.0136702 1.0527045 1.0726115 1.1103681 1.1208945 1.1452366 1.1645276 1.1912152 1.1984797 1.2299786 1.2687817 1.2818456 1.2889300 1.2993635 1.3533313 1.4681125 1.5390981 1.5547271 1.5972047 1.6445523 1.6828815 1.7362219 1.7866914 1.8072371 1.8161730 1.8977393 1.9260398 1.9410738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.86000 6628 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852895 -3.3831350 -3.3819094 -3.3797762 -3.3764110 -3.3759506 -2.0033444 -2.0032968 -2.0031976 -2.0031748 -2.0030907 -2.0029677 -2.0023346 -2.0023006 -2.0022111 -2.0020916 -1.4554108 -0.4046012 -0.3832935 -0.3816679 -0.2361848 -0.1965265 0.2373590 0.2623128 0.2991706 0.3189994 0.3344944 0.3500427 0.3881204 0.4201586 0.4360511 0.4645927 0.4744029 0.4865277 0.5519134 0.5558568 0.5786680 0.6383398 0.7615271 0.8192064 0.9393477 0.9648152 0.9966803 1.0202317 1.0377491 1.0742240 1.0978298 1.1115258 1.1509342 1.1594554 1.1889803 1.1975560 1.2334595 1.2669081 1.2862330 1.2932888 1.3004965 1.3385396 1.4639838 1.5435887 1.5732725 1.6173104 1.6444436 1.6943817 1.7328074 1.7792809 1.7883903 1.7977316 1.9018021 1.9262669 1.9390178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.86000 6629 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853330 -3.3831395 -3.3819049 -3.3797338 -3.3764155 -3.3759462 -2.0033556 -2.0032913 -2.0031945 -2.0031773 -2.0030918 -2.0029659 -2.0023472 -2.0023031 -2.0022130 -2.0020910 -1.4554053 -0.4016014 -0.3862167 -0.3819448 -0.2361096 -0.1965523 0.2372879 0.2673873 0.2947702 0.3191628 0.3336725 0.3506120 0.3875206 0.4205668 0.4350468 0.4651633 0.4745420 0.4874465 0.5509996 0.5578422 0.5723308 0.6377942 0.7688749 0.8116980 0.9414199 0.9808673 1.0023517 1.0130795 1.0458827 1.0666307 1.0833905 1.1116221 1.1555920 1.1568075 1.1850856 1.1986079 1.2354551 1.2651179 1.2892177 1.2947402 1.3056662 1.3273588 1.4615762 1.5449092 1.5852020 1.6313223 1.6431946 1.7003534 1.7316358 1.7753764 1.7767205 1.7862331 1.9021761 1.9284247 1.9339188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.44000 0.88000 6630 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830307 -3.3829386 -3.3820942 -3.3820035 -3.3762838 -3.3760817 -2.0033221 -2.0033096 -2.0032105 -2.0031696 -2.0030688 -2.0030385 -2.0023045 -2.0022839 -2.0021674 -2.0021094 -1.4560511 -0.4345873 -0.3749960 -0.3508159 -0.2265964 -0.2162492 0.2160371 0.2657250 0.3174768 0.3225211 0.3352223 0.3413106 0.4117936 0.4376891 0.4400218 0.4447104 0.4554596 0.4644095 0.5595768 0.6298642 0.6559701 0.6580788 0.7391156 0.8250624 0.8962376 0.9169600 0.9360137 0.9889369 1.0109885 1.0632034 1.0715378 1.0989174 1.1261674 1.1435215 1.1876556 1.1978153 1.2219008 1.2721610 1.2942996 1.3011475 1.3050635 1.4081224 1.4542002 1.5086245 1.5856510 1.6130136 1.6409369 1.6871626 1.7001190 1.7313607 1.8152565 1.8432539 1.9239709 1.9470727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 805.065 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 0.88000 6631 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830246 -3.3826340 -3.3823994 -3.3820102 -3.3762496 -3.3761148 -2.0033222 -2.0033004 -2.0032132 -2.0031624 -2.0030600 -2.0030374 -2.0022965 -2.0022872 -2.0021727 -2.0021093 -1.4559361 -0.4355054 -0.3744933 -0.3509253 -0.2284281 -0.2130478 0.2137183 0.2619124 0.3216128 0.3246678 0.3352452 0.3402252 0.4159369 0.4319869 0.4411062 0.4426307 0.4538457 0.4649304 0.5625880 0.6272419 0.6557759 0.6604959 0.7318599 0.8218575 0.8906901 0.9118810 0.9357717 0.9931702 1.0160883 1.0677249 1.0784027 1.1035321 1.1266600 1.1564758 1.1893872 1.1994344 1.2229329 1.2704146 1.2945462 1.3024430 1.3066344 1.4034801 1.4450231 1.5249090 1.5881265 1.5995748 1.6491434 1.6737275 1.6900591 1.7082501 1.8064067 1.8588437 1.9224587 1.9565521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 656.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.48000 0.88000 6632 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830565 -3.3827453 -3.3822896 -3.3819797 -3.3762160 -3.3761483 -2.0033241 -2.0033122 -2.0032128 -2.0031632 -2.0030443 -2.0030377 -2.0022969 -2.0022885 -2.0021900 -2.0021062 -1.4558241 -0.4357617 -0.3742310 -0.3515814 -0.2304276 -0.2096040 0.2121168 0.2579245 0.3246027 0.3277144 0.3330316 0.3413010 0.4190979 0.4261822 0.4419274 0.4427784 0.4520718 0.4656964 0.5651879 0.6247016 0.6529149 0.6609819 0.7256749 0.8224106 0.8854581 0.9008088 0.9439356 0.9958330 1.0200587 1.0698882 1.0903928 1.1031604 1.1269012 1.1710476 1.1922253 1.2062056 1.2233378 1.2682846 1.2947259 1.3043282 1.3094189 1.3950703 1.4333077 1.5468650 1.5828907 1.5904389 1.6340128 1.6582650 1.6928190 1.7055778 1.7983750 1.8693816 1.9233501 1.9691007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.88000 6633 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830906 -3.3830905 -3.3819470 -3.3819464 -3.3761824 -3.3761814 -2.0033301 -2.0033074 -2.0032127 -2.0031701 -2.0030434 -2.0030307 -2.0022944 -2.0022860 -2.0021848 -2.0021057 -1.4557168 -0.4353549 -0.3742226 -0.3527678 -0.2321557 -0.2064182 0.2114816 0.2539723 0.3270291 0.3303461 0.3307451 0.3426073 0.4206278 0.4207315 0.4430458 0.4446855 0.4504629 0.4667103 0.5663300 0.6230486 0.6485016 0.6580320 0.7207915 0.8274532 0.8763431 0.8958266 0.9541649 0.9946429 1.0247461 1.0740137 1.0958902 1.1058924 1.1276244 1.1845392 1.1960001 1.2155339 1.2230207 1.2656022 1.2949852 1.3064908 1.3119793 1.3905221 1.4189648 1.5611308 1.5835469 1.5859097 1.6071323 1.6396570 1.6941637 1.7243948 1.7918919 1.8752680 1.9271000 1.9803365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 907.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.52000 0.88000 6634 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831241 -3.3819150 -3.3816117 -3.3762139 -3.3761493 -2.0033334 -2.0033044 -2.0032087 -2.0031677 -2.0030392 -2.0030310 -2.0022918 -2.0022858 -2.0021886 -2.0021070 -1.4556159 -0.4342955 -0.3744618 -0.3544672 -0.2334975 -0.2036666 0.2119948 0.2502321 0.3278008 0.3293734 0.3328436 0.3436063 0.4155376 0.4207663 0.4449700 0.4467771 0.4500184 0.4679776 0.5652482 0.6226253 0.6409496 0.6540229 0.7173088 0.8366846 0.8654168 0.8971994 0.9644329 0.9895535 1.0314585 1.0779354 1.0930123 1.1136483 1.1320522 1.1912893 1.2050328 1.2223180 1.2231338 1.2624863 1.2947724 1.3016196 1.3204145 1.3950186 1.4032977 1.5534962 1.5704936 1.5906576 1.6109008 1.6197053 1.6952775 1.7469528 1.7879989 1.8788937 1.9304638 1.9866890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.88000 6635 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837527 -3.3831563 -3.3818845 -3.3812898 -3.3762451 -3.3761173 -2.0033384 -2.0032998 -2.0032164 -2.0031676 -2.0030393 -2.0030224 -2.0022915 -2.0022800 -2.0021896 -2.0021023 -1.4555224 -0.4326031 -0.3749229 -0.3566626 -0.2344394 -0.2014173 0.2137683 0.2468389 0.3255094 0.3311242 0.3342637 0.3441868 0.4108087 0.4200050 0.4449549 0.4489492 0.4528672 0.4694939 0.5619950 0.6227331 0.6301814 0.6504476 0.7154502 0.8487102 0.8573607 0.9015576 0.9705711 0.9857681 1.0391572 1.0759194 1.0986694 1.1127768 1.1445733 1.1911112 1.2161638 1.2205252 1.2264947 1.2594761 1.2883797 1.2976992 1.3331650 1.3840914 1.4129808 1.5342733 1.5559218 1.5893227 1.6002726 1.6400591 1.6959867 1.7674443 1.7873368 1.8827326 1.9310920 1.9830533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.88000 6636 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840593 -3.3831864 -3.3818562 -3.3809870 -3.3762745 -3.3760876 -2.0033408 -2.0033059 -2.0032145 -2.0031746 -2.0030329 -2.0030166 -2.0023037 -2.0022821 -2.0021910 -2.0021023 -1.4554374 -0.4303097 -0.3755636 -0.3593327 -0.2350154 -0.1996796 0.2168410 0.2438843 0.3234538 0.3312334 0.3359985 0.3443282 0.4065034 0.4189756 0.4437974 0.4512250 0.4574075 0.4712445 0.5573566 0.6169373 0.6227063 0.6471747 0.7156849 0.8506711 0.8653847 0.9075847 0.9654030 0.9914792 1.0462285 1.0728119 1.1078798 1.1108848 1.1586683 1.1882135 1.2148603 1.2216937 1.2276292 1.2577501 1.2785160 1.2977201 1.3418305 1.3746767 1.4351937 1.5101057 1.5476768 1.5827084 1.5933390 1.6665998 1.6972551 1.7829691 1.7913802 1.8883068 1.9266890 1.9661171 1.9911060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.88000 6637 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843428 -3.3832142 -3.3818297 -3.3807080 -3.3763017 -3.3760595 -2.0033581 -2.0033038 -2.0032122 -2.0031657 -2.0030261 -2.0030088 -2.0023209 -2.0022853 -2.0021899 -2.0021048 -1.4553617 -0.4274580 -0.3763286 -0.3624509 -0.2352852 -0.1984203 0.2211766 0.2414237 0.3216864 0.3294623 0.3382630 0.3440293 0.4026380 0.4179791 0.4424905 0.4535533 0.4620780 0.4732092 0.5523526 0.6038152 0.6199006 0.6440614 0.7185096 0.8492127 0.8818672 0.9144972 0.9568511 0.9994748 1.0513575 1.0729843 1.1066683 1.1204510 1.1707009 1.1838569 1.2059461 1.2177944 1.2291362 1.2584398 1.2723646 1.2981806 1.3321017 1.3857439 1.4588390 1.4905965 1.5407961 1.5705717 1.5989298 1.6815463 1.7055148 1.7950990 1.7982361 1.8952838 1.9165477 1.9419010 1.9682008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.88000 6638 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845993 -3.3832395 -3.3818061 -3.3804567 -3.3763263 -3.3760349 -2.0033662 -2.0033087 -2.0032160 -2.0031703 -2.0030457 -2.0030042 -2.0023241 -2.0022854 -2.0021954 -2.0021066 -1.4552957 -0.4241039 -0.3771570 -0.3659811 -0.2353224 -0.1975766 0.2266549 0.2394820 0.3201790 0.3263833 0.3404982 0.3434133 0.3992263 0.4171663 0.4411378 0.4558501 0.4662843 0.4753415 0.5479203 0.5908498 0.6146517 0.6411557 0.7240426 0.8496480 0.8991735 0.9218165 0.9501999 1.0056070 1.0550963 1.0760711 1.1052034 1.1292651 1.1717401 1.1842706 1.1959942 1.2120968 1.2268695 1.2613932 1.2705639 1.2984642 1.3167141 1.3993387 1.4682482 1.4932766 1.5358814 1.5635233 1.6072366 1.6822150 1.7207292 1.8012336 1.8115035 1.8925262 1.9087792 1.9151394 1.9517297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 706.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.62000 0.88000 6639 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848228 -3.3832617 -3.3817851 -3.3802369 -3.3763473 -3.3760131 -2.0033521 -2.0033020 -2.0032096 -2.0031656 -2.0030522 -2.0030027 -2.0023142 -2.0022927 -2.0021960 -2.0021017 -1.4552397 -0.4203184 -0.3779862 -0.3698720 -0.2352038 -0.1970664 0.2329890 0.2381430 0.3186028 0.3226562 0.3413525 0.3436921 0.3962845 0.4166183 0.4396824 0.4580391 0.4696861 0.4775918 0.5448245 0.5787847 0.6072745 0.6385253 0.7319065 0.8497214 0.9150539 0.9301654 0.9487970 1.0091738 1.0593762 1.0788496 1.1045221 1.1323497 1.1652783 1.1809614 1.1946509 1.2060275 1.2234125 1.2659861 1.2723138 1.2981453 1.3042092 1.3985527 1.4739651 1.5067830 1.5404631 1.5626819 1.6177844 1.6792126 1.7320652 1.7992716 1.8328726 1.8738099 1.8830337 1.9158376 1.9431166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 0.88000 6640 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850111 -3.3832802 -3.3817676 -3.3800524 -3.3763653 -3.3759948 -2.0033461 -2.0033015 -2.0032074 -2.0031690 -2.0030571 -2.0029982 -2.0023209 -2.0023088 -2.0021984 -2.0020991 -1.4551939 -0.4161945 -0.3787597 -0.3740481 -0.2350018 -0.1968012 0.2364697 0.2407956 0.3153101 0.3201626 0.3401959 0.3454857 0.3938294 0.4163707 0.4380688 0.4600294 0.4721002 0.4798779 0.5435608 0.5680932 0.5986450 0.6362222 0.7414674 0.8468742 0.9268546 0.9402530 0.9559903 1.0109848 1.0637231 1.0784900 1.1022797 1.1306159 1.1562314 1.1761126 1.1927315 1.2028068 1.2231633 1.2707432 1.2762845 1.2924657 1.3008471 1.3855745 1.4810350 1.5185046 1.5503063 1.5733498 1.6296584 1.6760845 1.7383771 1.7937670 1.8437496 1.8515463 1.8677489 1.9170684 1.9402634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.88000 6641 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851611 -3.3832947 -3.3817536 -3.3799059 -3.3763800 -3.3759806 -2.0033538 -2.0033017 -2.0032038 -2.0031748 -2.0030602 -2.0029824 -2.0023210 -2.0023104 -2.0021988 -2.0020984 -1.4551583 -0.4118655 -0.3794686 -0.3783494 -0.2347789 -0.1966951 0.2359618 0.2481126 0.3100102 0.3194479 0.3387021 0.3472010 0.3918862 0.4164225 0.4363324 0.4617192 0.4735639 0.4820724 0.5442445 0.5592048 0.5896678 0.6343170 0.7520103 0.8403086 0.9365743 0.9494862 0.9715568 1.0127563 1.0621583 1.0763928 1.0991535 1.1258445 1.1458769 1.1729035 1.1917294 1.1994670 1.2268358 1.2728802 1.2820813 1.2886683 1.3011365 1.3693224 1.4789631 1.5379501 1.5555450 1.5941804 1.6401710 1.6765839 1.7407841 1.7865566 1.8215391 1.8299085 1.8837884 1.9167863 1.9392163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.68000 0.88000 6642 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852696 -3.3833052 -3.3817433 -3.3797992 -3.3763903 -3.3759700 -2.0033478 -2.0033019 -2.0031923 -2.0031767 -2.0030791 -2.0029658 -2.0023222 -2.0023073 -2.0022077 -2.0020918 -1.4551329 -0.4075634 -0.3827568 -0.3798715 -0.2345845 -0.1966753 0.2355578 0.2553047 0.3042925 0.3193265 0.3373071 0.3485335 0.3904799 0.4167028 0.4346584 0.4630107 0.4743149 0.4839777 0.5463399 0.5527496 0.5811820 0.6328889 0.7626432 0.8314415 0.9435219 0.9616116 0.9878370 1.0169621 1.0492306 1.0778071 1.0980995 1.1092712 1.1471135 1.1687738 1.1906598 1.1979113 1.2311809 1.2709166 1.2867483 1.2930942 1.3018389 1.3535697 1.4741912 1.5496315 1.5680551 1.6146857 1.6444906 1.6851209 1.7398524 1.7802799 1.7985408 1.8096397 1.8953111 1.9181091 1.9375082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.70000 0.88000 6643 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853357 -3.3833122 -3.3817368 -3.3797355 -3.3763965 -3.3759639 -2.0033594 -2.0033022 -2.0031972 -2.0031828 -2.0030832 -2.0029599 -2.0023531 -2.0023025 -2.0022107 -2.0020911 -1.4551177 -0.4038309 -0.3864772 -0.3801976 -0.2344542 -0.1966864 0.2353355 0.2610801 0.2994368 0.3193940 0.3363004 0.3493756 0.3896258 0.4170325 0.4333871 0.4638136 0.4746307 0.4853104 0.5466280 0.5514277 0.5742663 0.6320003 0.7717060 0.8229882 0.9469480 0.9764053 0.9982331 1.0201704 1.0412274 1.0740323 1.0927152 1.0984544 1.1521243 1.1652276 1.1864557 1.1990896 1.2346087 1.2678986 1.2896071 1.2996984 1.3034931 1.3404573 1.4704194 1.5522289 1.5831289 1.6297700 1.6449229 1.6973267 1.7363036 1.7767660 1.7812361 1.7931505 1.8992138 1.9212237 1.9335432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.88000 6644 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853571 -3.3833143 -3.3817346 -3.3797133 -3.3763984 -3.3759622 -2.0033502 -2.0033066 -2.0032002 -2.0031785 -2.0030765 -2.0029477 -2.0023515 -2.0022875 -2.0022226 -2.0020879 -1.4551126 -0.4021151 -0.3881903 -0.3803061 -0.2344083 -0.1966936 0.2352668 0.2634590 0.2973749 0.3194437 0.3359323 0.3496637 0.3893442 0.4171840 0.4328988 0.4640889 0.4747179 0.4857978 0.5455807 0.5528263 0.5712310 0.6316982 0.7756918 0.8191347 0.9479735 0.9847551 1.0067897 1.0086778 1.0562759 1.0570866 1.0892399 1.0985480 1.1548000 1.1639899 1.1843171 1.1999090 1.2360082 1.2668253 1.2905941 1.3013623 1.3064197 1.3344198 1.4690595 1.5528421 1.5890807 1.6342048 1.6466272 1.7028871 1.7343449 1.7742104 1.7767670 1.7857653 1.8999635 1.9244795 1.9295283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1071.397 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.42000 0.90000 6645 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831821 -3.3830925 -3.3819382 -3.3818504 -3.3763171 -3.3760490 -2.0033195 -2.0033012 -2.0032075 -2.0031660 -2.0030730 -2.0030334 -2.0023003 -2.0022735 -2.0021656 -2.0021104 -1.4561849 -0.4331285 -0.3757211 -0.3510120 -0.2258619 -0.2184375 0.2188336 0.2701057 0.3121850 0.3208536 0.3337721 0.3437913 0.4074312 0.4404948 0.4422431 0.4474249 0.4568778 0.4643070 0.5563780 0.6326247 0.6494533 0.6609513 0.7464669 0.8300494 0.9042944 0.9142248 0.9413403 0.9851269 1.0080526 1.0541835 1.0659911 1.0984439 1.1169174 1.1342025 1.1830846 1.2025021 1.2207031 1.2744966 1.2937722 1.2989600 1.3055642 1.4039782 1.4639489 1.5043681 1.5711361 1.6310162 1.6377241 1.6872867 1.7204470 1.7614414 1.8215473 1.8237550 1.9255616 1.9422391 1.9956720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.44000 0.90000 6646 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831775 -3.3827904 -3.3822423 -3.3818572 -3.3762833 -3.3760819 -2.0033213 -2.0033088 -2.0032132 -2.0031638 -2.0030718 -2.0030367 -2.0022998 -2.0022853 -2.0021721 -2.0021130 -1.4560334 -0.4344957 -0.3749291 -0.3510707 -0.2260055 -0.2167455 0.2158840 0.2658778 0.3170187 0.3227849 0.3346100 0.3421656 0.4115916 0.4356062 0.4421605 0.4449046 0.4551629 0.4644203 0.5587747 0.6300628 0.6534945 0.6590892 0.7393023 0.8263000 0.8981689 0.9131726 0.9388408 0.9899379 1.0136314 1.0595455 1.0699570 1.1025547 1.1179226 1.1490401 1.1881863 1.1974183 1.2218383 1.2731192 1.2940805 1.3014816 1.3052811 1.4092169 1.4537028 1.5095918 1.5827465 1.6173997 1.6421089 1.6835162 1.7051487 1.7303153 1.8126720 1.8397947 1.9256155 1.9480813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 801.540 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.90000 6647 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832097 -3.3825872 -3.3824468 -3.3818259 -3.3762491 -3.3761150 -2.0033197 -2.0033014 -2.0032124 -2.0031634 -2.0030508 -2.0030323 -2.0022950 -2.0022883 -2.0021716 -2.0021061 -1.4558833 -0.4352100 -0.3743512 -0.3516751 -0.2278370 -0.2132626 0.2134856 0.2613947 0.3210081 0.3255594 0.3335670 0.3424217 0.4150801 0.4297072 0.4434192 0.4435422 0.4531567 0.4647927 0.5611933 0.6271198 0.6541300 0.6568826 0.7328707 0.8254464 0.8925188 0.9042256 0.9457850 0.9932220 1.0192368 1.0618787 1.0797968 1.1009607 1.1206090 1.1666523 1.1908287 1.2000917 1.2227204 1.2714992 1.2946072 1.3037860 1.3075187 1.4054530 1.4414571 1.5249807 1.5838949 1.6058980 1.6500627 1.6695995 1.6979160 1.7080115 1.8041300 1.8523490 1.9262016 1.9593249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.90000 6648 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832439 -3.3829349 -3.3821020 -3.3817942 -3.3762155 -3.3761485 -2.0033259 -2.0033132 -2.0032121 -2.0031747 -2.0030496 -2.0030371 -2.0022970 -2.0022898 -2.0021888 -2.0021063 -1.4557371 -0.4352651 -0.3740147 -0.3528044 -0.2297098 -0.2096972 0.2119254 0.2568883 0.3240630 0.3287994 0.3315087 0.3435727 0.4173592 0.4240859 0.4435069 0.4450611 0.4511141 0.4654308 0.5626734 0.6247783 0.6520316 0.6527348 0.7275286 0.8283734 0.8824449 0.9000525 0.9564109 0.9934223 1.0248742 1.0655018 1.0930564 1.0945214 1.1229348 1.1814363 1.1940808 1.2081241 1.2228380 1.2694056 1.2948569 1.3058300 1.3112724 1.3992974 1.4267147 1.5469033 1.5794375 1.5977738 1.6354752 1.6555615 1.7010194 1.7035605 1.7967692 1.8612926 1.9282744 1.9713208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.90000 6649 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832779 -3.3832773 -3.3817618 -3.3817617 -3.3761820 -3.3761814 -2.0033312 -2.0033111 -2.0032139 -2.0031700 -2.0030276 -2.0030194 -2.0022921 -2.0022861 -2.0021839 -2.0021041 -1.4555969 -0.4346642 -0.3739282 -0.3544369 -0.2312591 -0.2064780 0.2114282 0.2525532 0.3267005 0.3291716 0.3317032 0.3447212 0.4181621 0.4188459 0.4448571 0.4467700 0.4496784 0.4663461 0.5623575 0.6235538 0.6441880 0.6499690 0.7234517 0.8352483 0.8703627 0.9018234 0.9679701 0.9899200 1.0315550 1.0718426 1.0878734 1.1053423 1.1234368 1.1915293 1.2006457 1.2173015 1.2226816 1.2669777 1.2952854 1.3039677 1.3185521 1.3985450 1.4103350 1.5623663 1.5807882 1.5942411 1.6092468 1.6383047 1.7012176 1.7207158 1.7916581 1.8678835 1.9309208 1.9811070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.90000 6650 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836095 -3.3833117 -3.3817311 -3.3814333 -3.3762132 -3.3761497 -2.0033336 -2.0033132 -2.0032119 -2.0031796 -2.0030356 -2.0030265 -2.0022857 -2.0022843 -2.0021884 -2.0021047 -1.4554648 -0.4334222 -0.3740813 -0.3565529 -0.2324082 -0.2037432 0.2121486 0.2485395 0.3269799 0.3291173 0.3336130 0.3455486 0.4139858 0.4178653 0.4449768 0.4485634 0.4511109 0.4675438 0.5599457 0.6231350 0.6332859 0.6470357 0.7208403 0.8454718 0.8605909 0.9064700 0.9774204 0.9857712 1.0389186 1.0749416 1.0878458 1.1074179 1.1320302 1.1930130 1.2116825 1.2214958 1.2236948 1.2645005 1.2929793 1.2985937 1.3302783 1.3903161 1.4103403 1.5551724 1.5765437 1.5942218 1.6106012 1.6206703 1.7007121 1.7410827 1.7890475 1.8736275 1.9315975 1.9849653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.90000 6651 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839261 -3.3833430 -3.3817018 -3.3811203 -3.3762435 -3.3761185 -2.0033533 -2.0033123 -2.0032168 -2.0031753 -2.0030287 -2.0030214 -2.0022911 -2.0022796 -2.0021862 -2.0021011 -1.4553423 -0.4315632 -0.3744447 -0.3591300 -0.2331638 -0.2015381 0.2141703 0.2449551 0.3249662 0.3309057 0.3348127 0.3459690 0.4095819 0.4169866 0.4435136 0.4504576 0.4551229 0.4690152 0.5558853 0.6195495 0.6235390 0.6438806 0.7201289 0.8530543 0.8597403 0.9128016 0.9732011 0.9931745 1.0457709 1.0717325 1.0969558 1.1046980 1.1461115 1.1914678 1.2172326 1.2201425 1.2267162 1.2627552 1.2836423 1.2980635 1.3427604 1.3754675 1.4287640 1.5372202 1.5630998 1.5920315 1.6030770 1.6408238 1.6993797 1.7598786 1.7894367 1.8797559 1.9293295 1.9775682 1.9994602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.56000 0.90000 6652 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842227 -3.3833720 -3.3816745 -3.3808292 -3.3762714 -3.3760899 -2.0033573 -2.0033106 -2.0032159 -2.0031771 -2.0030246 -2.0030131 -2.0023196 -2.0022906 -2.0021878 -2.0021071 -1.4552309 -0.4291234 -0.3749742 -0.3621429 -0.2335721 -0.1998557 0.2175010 0.2418649 0.3231842 0.3309074 0.3363788 0.3459484 0.4056224 0.4159618 0.4418491 0.4524377 0.4597090 0.4707285 0.5510421 0.6065232 0.6208933 0.6406317 0.7219004 0.8509711 0.8742884 0.9200080 0.9650907 1.0025054 1.0507161 1.0704680 1.0993143 1.1110858 1.1600185 1.1880608 1.2115752 1.2191082 1.2278800 1.2625162 1.2758059 1.2987333 1.3393404 1.3793984 1.4522612 1.5154849 1.5553667 1.5831565 1.6002163 1.6676556 1.6983822 1.7752300 1.7931270 1.8865174 1.9229769 1.9574580 1.9752807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 639.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.58000 0.90000 6653 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844930 -3.3833987 -3.3816492 -3.3805635 -3.3762969 -3.3760625 -2.0033653 -2.0033013 -2.0031957 -2.0031639 -2.0030243 -2.0030056 -2.0023217 -2.0022852 -2.0021826 -2.0020946 -1.4551317 -0.4261503 -0.3756150 -0.3655595 -0.2337001 -0.1986507 0.2220704 0.2393071 0.3216613 0.3289163 0.3385454 0.3455084 0.4021303 0.4150180 0.4402119 0.4544602 0.4641331 0.4726606 0.5463270 0.5931100 0.6163186 0.6374531 0.7264864 0.8513001 0.8906723 0.9274206 0.9578090 1.0090977 1.0543469 1.0723507 1.0984855 1.1217119 1.1704286 1.1835706 1.2026030 1.2153852 1.2255356 1.2644416 1.2729075 1.2995153 1.3240279 1.3959468 1.4744098 1.5006927 1.5496358 1.5733203 1.6052672 1.6822488 1.7055467 1.7856741 1.8014668 1.8916064 1.9128303 1.9316300 1.9538930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.90000 6654 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847335 -3.3834224 -3.3816270 -3.3803277 -3.3763199 -3.3760391 -2.0033676 -2.0033003 -2.0031925 -2.0031639 -2.0030360 -2.0029979 -2.0023209 -2.0022845 -2.0021883 -2.0020951 -1.4550456 -0.4227052 -0.3763081 -0.3693367 -0.2336255 -0.1978515 0.2277166 0.2372863 0.3203282 0.3256280 0.3407041 0.3447901 0.3990996 0.4142703 0.4385708 0.4564562 0.4679622 0.4747448 0.5425377 0.5803513 0.6095245 0.6344777 0.7336743 0.8527157 0.9074761 0.9347319 0.9535159 1.0121132 1.0590202 1.0748029 1.0992285 1.1282606 1.1695796 1.1837640 1.1956277 1.2093180 1.2213981 1.2683035 1.2736081 1.3002199 1.3093308 1.4052080 1.4822816 1.5072946 1.5486632 1.5685687 1.6129044 1.6812656 1.7219990 1.7896512 1.8166961 1.8850279 1.8988059 1.9102441 1.9421990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.62000 0.90000 6655 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849398 -3.3834434 -3.3816080 -3.3801259 -3.3763397 -3.3760190 -2.0033544 -2.0033026 -2.0031931 -2.0031684 -2.0030465 -2.0029898 -2.0023215 -2.0023150 -2.0021954 -2.0020944 -1.4549730 -0.4188661 -0.3769964 -0.3734133 -0.2334266 -0.1973716 0.2339471 0.2360264 0.3185888 0.3220254 0.3419823 0.3445179 0.3965377 0.4137721 0.4368681 0.4583486 0.4709301 0.4769267 0.5402835 0.5687544 0.6012545 0.6318034 0.7428607 0.8527449 0.9228505 0.9430028 0.9543301 1.0127018 1.0647835 1.0762409 1.0991621 1.1279982 1.1629446 1.1805933 1.1950105 1.2035387 1.2193383 1.2731963 1.2767806 1.2963930 1.3024104 1.3997403 1.4887925 1.5178003 1.5566391 1.5726185 1.6223195 1.6771512 1.7345656 1.7885788 1.8366518 1.8645805 1.8731396 1.9074961 1.9394386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.64000 0.90000 6656 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851094 -3.3834600 -3.3815925 -3.3799597 -3.3763562 -3.3760029 -2.0033509 -2.0033070 -2.0032031 -2.0031743 -2.0030516 -2.0029798 -2.0023236 -2.0023096 -2.0021966 -2.0020984 -1.4549146 -0.4147381 -0.3778715 -0.3774550 -0.2331748 -0.1971200 0.2344315 0.2414518 0.3145782 0.3202848 0.3413467 0.3457422 0.3944648 0.4135491 0.4350953 0.4600552 0.4729340 0.4791149 0.5398538 0.5587398 0.5924200 0.6295224 0.7533028 0.8494144 0.9350742 0.9522995 0.9625349 1.0129287 1.0681547 1.0766329 1.0946376 1.1253224 1.1520122 1.1790032 1.1931998 1.2003858 1.2222057 1.2767899 1.2821084 1.2894560 1.3033383 1.3856938 1.4897977 1.5333364 1.5609390 1.5915940 1.6326963 1.6742021 1.7417793 1.7843927 1.8381038 1.8423423 1.8671642 1.9066098 1.9393022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.66000 0.90000 6657 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834726 -3.3815804 -3.3798328 -3.3763685 -3.3759902 -2.0033470 -2.0033070 -2.0031958 -2.0031748 -2.0030541 -2.0029663 -2.0023228 -2.0023108 -2.0021955 -2.0020914 -1.4548706 -0.4104845 -0.3820986 -0.3781021 -0.2329312 -0.1970133 0.2337127 0.2484174 0.3092904 0.3198100 0.3401696 0.3471715 0.3928900 0.4135731 0.4333599 0.4614607 0.4741002 0.4811559 0.5410572 0.5507815 0.5838828 0.6277203 0.7641773 0.8427941 0.9445515 0.9609923 0.9772888 1.0148187 1.0608126 1.0784474 1.0904840 1.1171829 1.1460283 1.1767052 1.1921822 1.1982274 1.2273850 1.2749342 1.2870488 1.2917214 1.3051120 1.3698379 1.4850151 1.5514276 1.5660094 1.6126000 1.6411250 1.6768920 1.7446716 1.7797072 1.8119788 1.8233884 1.8838041 1.9084388 1.9376920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 960.504 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.68000 0.90000 6658 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853269 -3.3834814 -3.3815721 -3.3797479 -3.3763767 -3.3759824 -2.0033561 -2.0033126 -2.0031955 -2.0031815 -2.0030561 -2.0029605 -2.0023408 -2.0023081 -2.0021945 -2.0020915 -1.4548411 -0.4064325 -0.3862142 -0.3784668 -0.2327428 -0.1969828 0.2332582 0.2545189 0.3043013 0.3196949 0.3391431 0.3482381 0.3918272 0.4137468 0.4319014 0.4624581 0.4746680 0.4828026 0.5423789 0.5461738 0.5765681 0.6264707 0.7742618 0.8348143 0.9500631 0.9726058 0.9907909 1.0197246 1.0474647 1.0790154 1.0862825 1.1047465 1.1488944 1.1734378 1.1884176 1.1992118 1.2320983 1.2707343 1.2899452 1.2994355 1.3071665 1.3553635 1.4799699 1.5582739 1.5794514 1.6275779 1.6449261 1.6887990 1.7436624 1.7769026 1.7895041 1.8042179 1.8945153 1.9129478 1.9339678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.90000 6659 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853706 -3.3834862 -3.3815677 -3.3797044 -3.3763807 -3.3759785 -2.0033540 -2.0033131 -2.0032003 -2.0031803 -2.0030697 -2.0029490 -2.0023566 -2.0022894 -2.0022205 -2.0020879 -1.4548264 -0.4034726 -0.3892050 -0.3786544 -0.2326406 -0.1969800 0.2330442 0.2583261 0.3010653 0.3196929 0.3385560 0.3487991 0.3912974 0.4139038 0.4310417 0.4629766 0.4748926 0.4837512 0.5408823 0.5468778 0.5719295 0.6258320 0.7811195 0.8287686 0.9522372 0.9824566 1.0021924 1.0158762 1.0485083 1.0665904 1.0840622 1.1008401 1.1527007 1.1715565 1.1847394 1.2007114 1.2348146 1.2680657 1.2914221 1.3059478 1.3087905 1.3454824 1.4769817 1.5597746 1.5899478 1.6330896 1.6481558 1.7025707 1.7394462 1.7753267 1.7784690 1.7896247 1.8987672 1.9178118 1.9288986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1268.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 956.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.40000 0.92000 6660 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833312 -3.3832456 -3.3817850 -3.3817002 -3.3763501 -3.3760182 -2.0033258 -2.0033088 -2.0032170 -2.0031931 -2.0030908 -2.0030326 -2.0023051 -2.0022740 -2.0021769 -2.0021222 -1.4563530 -0.4312358 -0.3766990 -0.3512589 -0.2286002 -0.2173130 0.2221106 0.2748987 0.3064371 0.3193274 0.3320744 0.3462784 0.4031377 0.4412667 0.4467652 0.4504221 0.4583187 0.4645372 0.5541377 0.6342566 0.6443287 0.6636337 0.7534624 0.8352094 0.9093242 0.9125669 0.9468181 0.9803724 1.0060463 1.0452764 1.0627918 1.0985833 1.1067445 1.1249113 1.1756807 1.2107203 1.2185570 1.2761214 1.2925988 1.2960055 1.3063806 1.3902145 1.4735600 1.5106493 1.5518339 1.6405982 1.6485173 1.6870236 1.7338029 1.7945360 1.8046233 1.8274212 1.9254112 1.9409504 1.9821559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 0.92000 6661 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833272 -3.3829459 -3.3820856 -3.3817059 -3.3763166 -3.3760494 -2.0033184 -2.0033081 -2.0032114 -2.0031637 -2.0030778 -2.0030331 -2.0022999 -2.0022794 -2.0021702 -2.0021146 -1.4561672 -0.4330389 -0.3756488 -0.3512705 -0.2251035 -0.2190978 0.2186467 0.2702922 0.3117399 0.3210916 0.3333802 0.3444283 0.4072840 0.4382137 0.4445811 0.4475665 0.4566051 0.4642433 0.5558214 0.6329910 0.6470533 0.6615942 0.7467878 0.8311562 0.9058250 0.9124875 0.9422303 0.9856644 1.0112142 1.0510380 1.0640849 1.0997473 1.1106964 1.1404771 1.1832135 1.2024149 1.2204550 1.2752520 1.2935386 1.2990132 1.3059396 1.4043834 1.4635840 1.5055001 1.5685447 1.6354682 1.6385667 1.6849980 1.7235104 1.7609748 1.8189898 1.8209515 1.9280226 1.9426426 1.9942802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.44000 0.92000 6662 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833600 -3.3826040 -3.3824294 -3.3816754 -3.3762826 -3.3760824 -2.0033216 -2.0033072 -2.0032106 -2.0031634 -2.0030722 -2.0030310 -2.0022963 -2.0022827 -2.0021711 -2.0021132 -1.4559806 -0.4342036 -0.3747793 -0.3518286 -0.2252338 -0.2171266 0.2155401 0.2653195 0.3165797 0.3235954 0.3333407 0.3440046 0.4109670 0.4327604 0.4451229 0.4455169 0.4544651 0.4641985 0.5578930 0.6298584 0.6484105 0.6590652 0.7404251 0.8291857 0.8996129 0.9074560 0.9465719 0.9894348 1.0177209 1.0536438 1.0709378 1.0947500 1.1181018 1.1608622 1.1887858 1.1981787 1.2217151 1.2741091 1.2941930 1.3020403 1.3071004 1.4099899 1.4504989 1.5092551 1.5780993 1.6233429 1.6435528 1.6790544 1.7141848 1.7295266 1.8104851 1.8345464 1.9294099 1.9507858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.92000 6663 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833942 -3.3827772 -3.3822583 -3.3816437 -3.3762485 -3.3761156 -2.0033204 -2.0033111 -2.0032117 -2.0031733 -2.0030408 -2.0030308 -2.0022994 -2.0022872 -2.0021723 -2.0021043 -1.4557963 -0.4347167 -0.3741285 -0.3529064 -0.2270463 -0.2134045 0.2131189 0.2602519 0.3205164 0.3267705 0.3321112 0.3447148 0.4137584 0.4271827 0.4446721 0.4462208 0.4521270 0.4644326 0.5594988 0.6269150 0.6471414 0.6551011 0.7348490 0.8301793 0.8887166 0.9047048 0.9570968 0.9905345 1.0244217 1.0563657 1.0830384 1.0879006 1.1234537 1.1783099 1.1924887 1.2018112 1.2223398 1.2726292 1.2948375 1.3046372 1.3106052 1.4073516 1.4352172 1.5245764 1.5793119 1.6131163 1.6511758 1.6661153 1.7013413 1.7133248 1.8026709 1.8456044 1.9311625 1.9619065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.187 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.92000 6664 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834288 -3.3831234 -3.3819151 -3.3816118 -3.3762143 -3.3761488 -2.0033205 -2.0033083 -2.0032107 -2.0031765 -2.0030340 -2.0030265 -2.0022926 -2.0022850 -2.0021733 -2.0021008 -1.4556171 -0.4345760 -0.3737190 -0.3544787 -0.2287732 -0.2097642 0.2116476 0.2553055 0.3237029 0.3298154 0.3305617 0.3457959 0.4152833 0.4218775 0.4451876 0.4474934 0.4500245 0.4649726 0.5597534 0.6249125 0.6428550 0.6498539 0.7303277 0.8346655 0.8758947 0.9067860 0.9695735 0.9882330 1.0313929 1.0626949 1.0807428 1.0971201 1.1227867 1.1906311 1.1974333 1.2108406 1.2225642 1.2707942 1.2954348 1.3049477 1.3171425 1.4040831 1.4180670 1.5471254 1.5760687 1.6057151 1.6374253 1.6535919 1.7000746 1.7102135 1.7965605 1.8546894 1.9328458 1.9726953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.92000 6665 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834629 -3.3834616 -3.3815803 -3.3815802 -3.3761815 -3.3761810 -2.0033258 -2.0033147 -2.0032098 -2.0031795 -2.0030238 -2.0030134 -2.0022852 -2.0022835 -2.0021819 -2.0020992 -1.4554459 -0.4337893 -0.3735551 -0.3565215 -0.2301349 -0.2065506 0.2113226 0.2506477 0.3264719 0.3283861 0.3327574 0.3467679 0.4155359 0.4169752 0.4453398 0.4488776 0.4499899 0.4658324 0.5581139 0.6238515 0.6343037 0.6453400 0.7270794 0.8425596 0.8650229 0.9116087 0.9816284 0.9840668 1.0387078 1.0698568 1.0771774 1.1068910 1.1225771 1.1940943 1.2075705 1.2196431 1.2221450 1.2688496 1.2951219 1.3009061 1.3276501 1.3977659 1.4100348 1.5642344 1.5783695 1.6021785 1.6119283 1.6376641 1.7080511 1.7155917 1.7928541 1.8627542 1.9332460 1.9806546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.92000 6666 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837868 -3.3834959 -3.3815504 -3.3812594 -3.3762120 -3.3761495 -2.0033334 -2.0033155 -2.0032114 -2.0031763 -2.0030317 -2.0030229 -2.0022851 -2.0022829 -2.0021868 -2.0021029 -1.4552849 -0.4323759 -0.3736222 -0.3590110 -0.2310909 -0.2038642 0.2122705 0.2464035 0.3264283 0.3290588 0.3344367 0.3474253 0.4124351 0.4150155 0.4436118 0.4503221 0.4531796 0.4670045 0.5546945 0.6211122 0.6245450 0.6414879 0.7255067 0.8528658 0.8580763 0.9181031 0.9762966 0.9953414 1.0456180 1.0674626 1.0863809 1.1046267 1.1335835 1.1938596 1.2152799 1.2206282 1.2256173 1.2673324 1.2888384 1.2986578 1.3410987 1.3800216 1.4235436 1.5574004 1.5827743 1.5966266 1.6115671 1.6228569 1.7051494 1.7340171 1.7918481 1.8705124 1.9308119 1.9819348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1220.056 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.54000 0.92000 6667 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840942 -3.3835263 -3.3815219 -3.3809563 -3.3762410 -3.3761192 -2.0033562 -2.0033090 -2.0032004 -2.0031694 -2.0030193 -2.0030123 -2.0022898 -2.0022773 -2.0021751 -2.0020889 -1.4551361 -0.4303643 -0.3738884 -0.3619216 -0.2316664 -0.2017283 0.2145425 0.2426550 0.3247254 0.3307407 0.3354754 0.3476939 0.4084118 0.4140619 0.4415637 0.4518768 0.4574517 0.4684618 0.5501516 0.6088402 0.6218407 0.6377798 0.7262329 0.8532181 0.8672701 0.9253902 0.9691775 1.0064642 1.0506497 1.0650840 1.0962111 1.1034616 1.1478094 1.1916443 1.2153167 1.2192531 1.2279206 1.2668524 1.2800613 1.2993170 1.3456933 1.3748442 1.4446027 1.5411102 1.5704471 1.5934678 1.6072272 1.6424264 1.7015599 1.7511597 1.7936350 1.8782049 1.9254647 1.9709072 1.9872162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 0.92000 6668 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843785 -3.3835545 -3.3814960 -3.3806781 -3.3762677 -3.3760915 -2.0033831 -2.0033072 -2.0031993 -2.0031679 -2.0030198 -2.0030109 -2.0023229 -2.0022892 -2.0021801 -2.0021015 -1.4550015 -0.4277950 -0.3743083 -0.3652244 -0.2319183 -0.2001205 0.2181118 0.2394482 0.3231963 0.3305238 0.3369565 0.3475416 0.4048460 0.4130513 0.4395834 0.4535093 0.4618904 0.4701546 0.5453188 0.5953476 0.6178910 0.6341914 0.7297723 0.8529452 0.8822953 0.9326594 0.9625224 1.0143993 1.0536163 1.0657818 1.0967370 1.1137095 1.1609398 1.1874637 1.2083564 1.2172145 1.2253607 1.2678278 1.2753471 1.3003725 1.3316029 1.3900398 1.4687009 1.5222537 1.5635417 1.5845790 1.6059476 1.6691443 1.6985803 1.7651520 1.7984630 1.8848923 1.9171266 1.9485581 1.9631830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1033.843 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.58000 0.92000 6669 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846352 -3.3835800 -3.3814726 -3.3804272 -3.3762923 -3.3760665 -2.0033849 -2.0033069 -2.0031971 -2.0031681 -2.0030230 -2.0030021 -2.0023212 -2.0022873 -2.0021839 -2.0021009 -1.4548823 -0.4247206 -0.3748282 -0.3688821 -0.2319201 -0.1989837 0.2228678 0.2368019 0.3218735 0.3282952 0.3390380 0.3470218 0.4017550 0.4121537 0.4376877 0.4552026 0.4660028 0.4720426 0.5409940 0.5821600 0.6117258 0.6308207 0.7361359 0.8547165 0.8986363 0.9392138 0.9576974 1.0175096 1.0578936 1.0675509 1.0985085 1.1230553 1.1691591 1.1831420 1.2000951 1.2129039 1.2202798 1.2706853 1.2751121 1.3015697 1.3155977 1.4052876 1.4888022 1.5123240 1.5598805 1.5768904 1.6100623 1.6820774 1.7062641 1.7747359 1.8074829 1.8869328 1.9061286 1.9212420 1.9460513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 0.92000 6670 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848592 -3.3836022 -3.3814519 -3.3802075 -3.3763134 -3.3760444 -2.0033704 -2.0033055 -2.0031909 -2.0031661 -2.0030218 -2.0029739 -2.0023053 -2.0022879 -2.0021829 -2.0020831 -1.4547798 -0.4212074 -0.3753927 -0.3728435 -0.2317518 -0.1982385 0.2285979 0.2347118 0.3206511 0.3248364 0.3411247 0.3462814 0.3991325 0.4114581 0.4358307 0.4569037 0.4694465 0.4740683 0.5378509 0.5698644 0.6038931 0.6277593 0.7448145 0.8565790 0.9153425 0.9449942 0.9563804 1.0168868 1.0640213 1.0696286 1.1012786 1.1258908 1.1673036 1.1828322 1.1960481 1.2064463 1.2169108 1.2754397 1.2777793 1.3011314 1.3042534 1.4094688 1.4965793 1.5192570 1.5629326 1.5758830 1.6165557 1.6793181 1.7242387 1.7793877 1.8217946 1.8776519 1.8882733 1.9020098 1.9400336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 822.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 0.92000 6671 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850476 -3.3836211 -3.3814346 -3.3800234 -3.3763316 -3.3760258 -2.0033494 -2.0033062 -2.0031837 -2.0031725 -2.0030404 -2.0029764 -2.0023259 -2.0023081 -2.0021938 -2.0020935 -1.4546948 -0.4173420 -0.3770714 -0.3759168 -0.2314927 -0.1977946 0.2329408 0.2351944 0.3185132 0.3216189 0.3426339 0.3457481 0.3969764 0.4110003 0.4339734 0.4585261 0.4720021 0.4761544 0.5363216 0.5589058 0.5952610 0.6250979 0.7550498 0.8562405 0.9306995 0.9523916 0.9589088 1.0151888 1.0685638 1.0725934 1.0998175 1.1234092 1.1589171 1.1820665 1.1955827 1.2015393 1.2173473 1.2801214 1.2822233 1.2916152 1.3057420 1.4008313 1.4998894 1.5305877 1.5670238 1.5896541 1.6244448 1.6745959 1.7378754 1.7796154 1.8386527 1.8561255 1.8659373 1.8973106 1.9401932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.64000 0.92000 6672 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851977 -3.3836362 -3.3814206 -3.3798769 -3.3763459 -3.3760115 -2.0033554 -2.0033076 -2.0031833 -2.0031742 -2.0030425 -2.0029588 -2.0023248 -2.0023070 -2.0021916 -2.0020890 -1.4546281 -0.4132464 -0.3813992 -0.3764104 -0.2312124 -0.1975609 0.2318675 0.2417628 0.3140346 0.3204948 0.3427256 0.3462824 0.3952896 0.4107817 0.4321659 0.4599735 0.4736681 0.4781931 0.5364676 0.5497141 0.5867081 0.6229209 0.7660239 0.8525080 0.9426785 0.9616302 0.9668804 1.0147228 1.0703288 1.0718370 1.0935841 1.1207268 1.1490217 1.1823553 1.1938153 1.1989426 1.2221908 1.2790482 1.2871892 1.2909262 1.3086850 1.3864109 1.4961620 1.5481484 1.5693666 1.6106554 1.6339958 1.6724480 1.7457364 1.7775920 1.8271725 1.8374472 1.8688146 1.8980297 1.9398332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 0.92000 6673 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853063 -3.3836471 -3.3814103 -3.3797705 -3.3763561 -3.3760005 -2.0033496 -2.0033067 -2.0031789 -2.0031718 -2.0030416 -2.0029470 -2.0023227 -2.0023003 -2.0021898 -2.0020802 -1.4545801 -0.4091318 -0.3856754 -0.3767872 -0.2309692 -0.1974574 0.2311017 0.2479367 0.3091413 0.3201218 0.3420278 0.3473213 0.3940788 0.4107610 0.4305659 0.4611199 0.4745934 0.4800133 0.5376933 0.5429207 0.5790937 0.6213048 0.7767209 0.8461678 0.9503885 0.9698078 0.9810882 1.0170975 1.0585944 1.0740108 1.0875478 1.1141787 1.1473603 1.1807386 1.1905193 1.1994786 1.2279052 1.2736045 1.2902782 1.2985022 1.3125722 1.3713688 1.4901531 1.5620260 1.5764707 1.6247195 1.6434459 1.6791401 1.7489601 1.7761029 1.8018502 1.8177885 1.8852205 1.9029749 1.9364063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.92000 6674 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853725 -3.3836539 -3.3814048 -3.3797072 -3.3763625 -3.3759957 -2.0033633 -2.0033230 -2.0032001 -2.0031850 -2.0030465 -2.0029517 -2.0023585 -2.0023003 -2.0022085 -2.0020895 -1.4545512 -0.4055037 -0.3893968 -0.3770259 -0.2308062 -0.1974216 0.2306615 0.2525748 0.3052693 0.3199797 0.3414167 0.3480789 0.3933463 0.4108335 0.4294202 0.4618498 0.4750177 0.4813215 0.5369773 0.5410555 0.5734779 0.6203077 0.7854256 0.8396457 0.9538882 0.9780984 0.9953986 1.0198890 1.0475430 1.0749370 1.0757367 1.1104490 1.1506887 1.1784895 1.1859912 1.2010692 1.2320724 1.2692500 1.2918872 1.3056811 1.3160113 1.3590012 1.4854075 1.5657759 1.5884519 1.6295664 1.6484641 1.6961981 1.7475687 1.7777147 1.7808425 1.7994151 1.8957831 1.9098035 1.9307162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.70000 0.92000 6675 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836564 -3.3814024 -3.3796848 -3.3763642 -3.3759934 -2.0033549 -2.0033186 -2.0031981 -2.0031800 -2.0030609 -2.0029454 -2.0023588 -2.0022895 -2.0022174 -2.0020871 -1.4545416 -0.4037982 -0.3911326 -0.3771074 -0.2307488 -0.1974143 0.2305205 0.2543546 0.3037492 0.3199473 0.3411898 0.3483478 0.3931043 0.4108756 0.4290030 0.4621042 0.4751469 0.4818096 0.5357138 0.5417040 0.5713166 0.6199736 0.7890667 0.8366494 0.9548239 0.9813098 1.0095243 1.0111482 1.0498250 1.0638331 1.0763957 1.1099501 1.1527420 1.1778298 1.1840285 1.2020051 1.2336616 1.2677095 1.2925699 1.3092096 1.3175400 1.3537608 1.4836652 1.5665293 1.5937108 1.6301765 1.6503352 1.7076528 1.7437701 1.7724613 1.7837563 1.7874271 1.8996519 1.9133876 1.9270170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.38000 0.94000 6676 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834762 -3.3833938 -3.3816336 -3.3815530 -3.3763824 -3.3759863 -2.0033146 -2.0033041 -2.0032056 -2.0031779 -2.0030946 -2.0030272 -2.0022975 -2.0022641 -2.0021704 -2.0021219 -1.4565526 -0.4289246 -0.3778970 -0.3515513 -0.2331021 -0.2145651 0.2257243 0.2800261 0.3004659 0.3179591 0.3302103 0.3487606 0.3989413 0.4422712 0.4512553 0.4536363 0.4597113 0.4651147 0.5529302 0.6312927 0.6441837 0.6662855 0.7595837 0.8403181 0.9024440 0.9208409 0.9523140 0.9752904 1.0056123 1.0360732 1.0627013 1.0964389 1.0993549 1.1165659 1.1667859 1.2166372 1.2202664 1.2771323 1.2918230 1.2936807 1.3079253 1.3724499 1.4791689 1.5219531 1.5363159 1.6463827 1.6642556 1.6870094 1.7407678 1.7868867 1.8253488 1.8346097 1.9243127 1.9409982 1.9722818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.40000 0.94000 6677 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834742 -3.3830994 -3.3819300 -3.3815573 -3.3763497 -3.3760176 -2.0033169 -2.0033055 -2.0032074 -2.0031736 -2.0030851 -2.0030269 -2.0022968 -2.0022706 -2.0021671 -2.0021165 -1.4563352 -0.4311474 -0.3766238 -0.3515215 -0.2282021 -0.2176030 0.2218891 0.2751153 0.3059877 0.3195668 0.3317955 0.3468088 0.4030378 0.4399555 0.4481359 0.4505297 0.4580799 0.4644129 0.5538109 0.6346890 0.6420288 0.6640491 0.7538322 0.8362325 0.9085041 0.9141624 0.9461060 0.9808033 1.0096410 1.0423312 1.0611710 1.0930194 1.1078881 1.1313540 1.1759015 1.2108760 1.2187148 1.2768041 1.2928449 1.2964644 1.3070575 1.3904562 1.4732204 1.5117272 1.5494195 1.6407512 1.6534833 1.6851301 1.7362114 1.7923211 1.8044139 1.8255971 1.9281985 1.9413699 1.9802147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.42000 0.94000 6678 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835067 -3.3827607 -3.3822711 -3.3815276 -3.3763160 -3.3760501 -2.0033193 -2.0033102 -2.0032081 -2.0031727 -2.0030694 -2.0030280 -2.0022965 -2.0022759 -2.0021694 -2.0021136 -1.4561142 -0.4327504 -0.3754922 -0.3520392 -0.2242116 -0.2195785 0.2181869 0.2696694 0.3114594 0.3218539 0.3324654 0.3459588 0.4068255 0.4353066 0.4476070 0.4480194 0.4559110 0.4639369 0.5553921 0.6327146 0.6422772 0.6614768 0.7479006 0.8335141 0.9052927 0.9109173 0.9464236 0.9849580 1.0162469 1.0453424 1.0650947 1.0861293 1.1176117 1.1532566 1.1834903 1.2030646 1.2202912 1.2761836 1.2936537 1.2997267 1.3076977 1.4046571 1.4606221 1.5043406 1.5638359 1.6392353 1.6419351 1.6821915 1.7309707 1.7600951 1.8162945 1.8179781 1.9317347 1.9454708 1.9947519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.44000 0.94000 6679 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835415 -3.3826190 -3.3824158 -3.3814967 -3.3762817 -3.3760836 -2.0033268 -2.0033163 -2.0032153 -2.0031756 -2.0030631 -2.0030297 -2.0023006 -2.0022818 -2.0021736 -2.0021118 -1.4558934 -0.4337144 -0.3745490 -0.3530729 -0.2242969 -0.2173837 0.2149899 0.2640374 0.3162839 0.3248194 0.3321128 0.3461501 0.4099699 0.4299563 0.4464362 0.4481214 0.4533925 0.4637404 0.5569263 0.6293899 0.6413925 0.6578166 0.7423706 0.8328807 0.8946958 0.9096469 0.9557692 0.9867001 1.0235375 1.0470958 1.0751965 1.0792605 1.1258858 1.1737437 1.1893589 1.1998080 1.2212516 1.2751430 1.2943556 1.3027540 1.3104400 1.4104742 1.4446839 1.5077540 1.5726347 1.6298937 1.6452477 1.6751920 1.7234656 1.7301109 1.8090604 1.8293229 1.9345690 1.9534025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 1219.099 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.46000 0.94000 6680 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835763 -3.3829667 -3.3820710 -3.3814643 -3.3762472 -3.3761167 -2.0033218 -2.0033125 -2.0032120 -2.0031817 -2.0030350 -2.0030275 -2.0022997 -2.0022827 -2.0021728 -2.0021027 -1.4556762 -0.4340305 -0.3738281 -0.3545921 -0.2260663 -0.2134744 0.2126048 0.2584681 0.3202537 0.3281775 0.3310516 0.3469543 0.4121065 0.4246705 0.4460871 0.4489346 0.4508629 0.4638794 0.5575535 0.6266611 0.6381879 0.6525674 0.7376095 0.8351031 0.8818014 0.9118031 0.9687792 0.9853441 1.0306323 1.0528813 1.0718061 1.0890257 1.1278703 1.1889498 1.1949166 1.2045175 1.2219650 1.2738322 1.2951911 1.3046327 1.3161402 1.4094434 1.4267924 1.5237703 1.5749505 1.6201460 1.6525361 1.6636967 1.7001708 1.7228591 1.8023255 1.8402779 1.9363775 1.9633477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.94000 6681 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836112 -3.3833101 -3.3817314 -3.3814332 -3.3762133 -3.3761493 -2.0033234 -2.0033149 -2.0032089 -2.0031870 -2.0030336 -2.0030185 -2.0022971 -2.0022841 -2.0021722 -2.0020983 -1.4554661 -0.4337016 -0.3733481 -0.3565693 -0.2276281 -0.2098097 0.2112679 0.2531489 0.3235781 0.3294745 0.3314898 0.3479055 0.4130328 0.4196935 0.4460117 0.4495995 0.4498692 0.4643792 0.5565796 0.6248647 0.6322409 0.6464270 0.7338809 0.8405628 0.8701980 0.9166538 0.9805328 0.9835607 1.0377274 1.0620193 1.0667922 1.1025077 1.1238872 1.1939705 1.2042059 1.2144130 1.2219600 1.2723645 1.2956741 1.3031879 1.3254295 1.4059915 1.4115973 1.5474209 1.5733548 1.6126876 1.6400588 1.6525003 1.6958505 1.7184727 1.7978376 1.8503448 1.9361568 1.9729754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 974.983 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.50000 0.94000 6682 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836441 -3.3836429 -3.3814027 -3.3814025 -3.3761805 -3.3761803 -2.0033226 -2.0033029 -2.0032036 -2.0031757 -2.0030190 -2.0030099 -2.0022844 -2.0022831 -2.0021591 -2.0020890 -1.4552660 -0.4327397 -0.3731086 -0.3589781 -0.2287946 -0.2066417 0.2111477 0.2482212 0.3264234 0.3280255 0.3338666 0.3487131 0.4129108 0.4151434 0.4440729 0.4508441 0.4517335 0.4652459 0.5538275 0.6215882 0.6250418 0.6407733 0.7315733 0.8490726 0.8616747 0.9231729 0.9754205 0.9970421 1.0447576 1.0603224 1.0763588 1.1096804 1.1237733 1.1951784 1.2122188 1.2212727 1.2232935 1.2711562 1.2930383 1.2999578 1.3384009 1.3872413 1.4198723 1.5663241 1.5767705 1.6081457 1.6159589 1.6378287 1.7096405 1.7136770 1.7958746 1.8599997 1.9334748 1.9793581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.94000 6683 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839601 -3.3836764 -3.3813735 -3.3810900 -3.3762104 -3.3761496 -2.0033442 -2.0033118 -2.0031996 -2.0031700 -2.0030193 -2.0030069 -2.0022874 -2.0022789 -2.0021726 -2.0020913 -1.4550789 -0.4311682 -0.3730916 -0.3617920 -0.2295586 -0.2040352 0.2123378 0.2437835 0.3262585 0.3291172 0.3353298 0.3492322 0.4109431 0.4122658 0.4416353 0.4518930 0.4554495 0.4664456 0.5496949 0.6103867 0.6227062 0.6359286 0.7313135 0.8558775 0.8612764 0.9303554 0.9692948 1.0100464 1.0502940 1.0576952 1.0899726 1.1050109 1.1360379 1.1942836 1.2157748 1.2195601 1.2277581 1.2707710 1.2848273 1.3000053 1.3494919 1.3735024 1.4373474 1.5600538 1.5889272 1.5979958 1.6131888 1.6261080 1.7081493 1.7266589 1.7963282 1.8692985 1.9274391 1.9775211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.54000 0.94000 6684 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842568 -3.3837062 -3.3813466 -3.3807999 -3.3762385 -3.3761204 -2.0033737 -2.0033122 -2.0032019 -2.0031694 -2.0030182 -2.0030087 -2.0023179 -2.0022911 -2.0021776 -2.0020986 -1.4549071 -0.4290202 -0.3732631 -0.3649837 -0.2299617 -0.2019933 0.2148550 0.2398982 0.3248032 0.3305845 0.3362921 0.3493824 0.4073449 0.4112459 0.4392802 0.4530436 0.4596878 0.4679130 0.5449014 0.5973554 0.6193221 0.6316119 0.7337641 0.8549493 0.8744453 0.9372743 0.9635037 1.0204633 1.0520619 1.0590549 1.0987943 1.1062480 1.1496452 1.1912292 1.2126418 1.2175940 1.2264650 1.2712890 1.2784510 1.3011562 1.3394326 1.3836971 1.4601746 1.5459251 1.5775504 1.5952267 1.6104185 1.6447433 1.7022218 1.7426311 1.7990641 1.8776922 1.9188286 1.9626850 1.9787349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.56000 0.94000 6685 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845284 -3.3837333 -3.3813221 -3.3805343 -3.3762639 -3.3760943 -2.0033905 -2.0033115 -2.0031967 -2.0031713 -2.0030169 -2.0030082 -2.0023237 -2.0022898 -2.0021787 -2.0021007 -1.4547526 -0.4263405 -0.3735770 -0.3685197 -0.2300697 -0.2004776 0.2186328 0.2365973 0.3234626 0.3300558 0.3377684 0.3491723 0.4042078 0.4102575 0.4370770 0.4543184 0.4639030 0.4695897 0.5402161 0.5840966 0.6138149 0.6276970 0.7391766 0.8563982 0.8897440 0.9430035 0.9591119 1.0253999 1.0545745 1.0617600 1.1003800 1.1171765 1.1614318 1.1863527 1.2053628 1.2154204 1.2205986 1.2733918 1.2769745 1.3027333 1.3226521 1.4013469 1.4841872 1.5303695 1.5719093 1.5875500 1.6093602 1.6709535 1.6979981 1.7560537 1.8043519 1.8831931 1.9083698 1.9381944 1.9578934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.58000 0.94000 6686 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847690 -3.3837571 -3.3813001 -3.3802984 -3.3762867 -3.3760706 -2.0033779 -2.0033093 -2.0031922 -2.0031652 -2.0030155 -2.0029798 -2.0023133 -2.0022821 -2.0021806 -2.0020923 -1.4546173 -0.4231862 -0.3739822 -0.3723575 -0.2299609 -0.1994210 0.2235138 0.2338834 0.3222726 0.3275841 0.3397901 0.3486615 0.4015495 0.4094081 0.4349970 0.4557083 0.4676846 0.4714213 0.5363240 0.5713538 0.6064863 0.6241825 0.7472025 0.8590483 0.9062865 0.9467534 0.9576299 1.0242831 1.0585662 1.0666763 1.1042009 1.1234635 1.1674003 1.1828555 1.1983471 1.2104561 1.2159317 1.2773379 1.2788689 1.3045724 1.3078724 1.4131008 1.5021015 1.5244293 1.5708028 1.5829128 1.6122585 1.6809461 1.7080187 1.7658644 1.8129564 1.8819087 1.8971276 1.9103510 1.9455548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.60000 0.94000 6687 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849754 -3.3837777 -3.3812811 -3.3800966 -3.3763062 -3.3760498 -2.0033522 -2.0033105 -2.0031804 -2.0031670 -2.0030229 -2.0029463 -2.0023242 -2.0023124 -2.0021867 -2.0020843 -1.4545025 -0.4196303 -0.3764545 -0.3744127 -0.2297179 -0.1987376 0.2292195 0.2317505 0.3210786 0.3240188 0.3418172 0.3479768 0.3993539 0.4087563 0.4330004 0.4571510 0.4707434 0.4733458 0.5337605 0.5596549 0.5981264 0.6211165 0.7571161 0.8608795 0.9231725 0.9500294 0.9592248 1.0205864 1.0617572 1.0737079 1.1065265 1.1222560 1.1639618 1.1828960 1.1964899 1.2046494 1.2139971 1.2823505 1.2828130 1.2952800 1.3079407 1.4125790 1.5085309 1.5312296 1.5729899 1.5898561 1.6171154 1.6766046 1.7274979 1.7714456 1.8254212 1.8704516 1.8796617 1.8919552 1.9425359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.62000 0.94000 6688 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851451 -3.3837950 -3.3812652 -3.3799311 -3.3763226 -3.3760333 -2.0033513 -2.0033098 -2.0031786 -2.0031716 -2.0030308 -2.0029463 -2.0023257 -2.0022970 -2.0021881 -2.0020855 -1.4544094 -0.4157690 -0.3807149 -0.3748347 -0.2294182 -0.1983345 0.2300727 0.2354435 0.3183216 0.3214653 0.3434522 0.3473686 0.3976120 0.4083255 0.4310927 0.4585555 0.4729355 0.4752755 0.5327780 0.5494455 0.5896080 0.6185533 0.7680673 0.8600595 0.9383186 0.9571623 0.9622486 1.0173426 1.0648980 1.0775078 1.1002979 1.1216910 1.1544896 1.1848706 1.1957078 1.2008830 1.2166004 1.2834047 1.2873809 1.2907168 1.3120128 1.4020190 1.5070412 1.5448808 1.5745527 1.6085688 1.6247104 1.6717583 1.7419498 1.7734152 1.8346593 1.8510557 1.8623849 1.8887282 1.9428450 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.64000 0.94000 6689 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852750 -3.3838081 -3.3812533 -3.3798045 -3.3763348 -3.3760204 -2.0033507 -2.0033105 -2.0031781 -2.0031675 -2.0030331 -2.0029457 -2.0023252 -2.0022997 -2.0021874 -2.0020802 -1.4543389 -0.4117497 -0.3850182 -0.3751926 -0.2291297 -0.1981225 0.2289175 0.2414864 0.3137874 0.3207087 0.3442448 0.3472827 0.3963110 0.4081042 0.4293640 0.4597963 0.4743185 0.4770923 0.5331906 0.5411974 0.5817661 0.6165648 0.7791197 0.8561776 0.9483971 0.9666833 0.9704880 1.0164584 1.0661517 1.0722772 1.0918411 1.1214676 1.1482596 1.1859707 1.1926273 1.1999837 1.2222722 1.2764152 1.2904096 1.2980651 1.3174423 1.3877014 1.5007915 1.5613451 1.5775586 1.6202000 1.6402325 1.6718578 1.7503209 1.7740202 1.8161589 1.8322968 1.8722676 1.8921840 1.9408830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.66000 0.94000 6690 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853628 -3.3838174 -3.3812456 -3.3797204 -3.3763432 -3.3760127 -2.0033650 -2.0033189 -2.0031817 -2.0031780 -2.0030369 -2.0029486 -2.0023600 -2.0023103 -2.0022032 -2.0020841 -1.4542915 -0.4078683 -0.3890812 -0.3754521 -0.2289064 -0.1980265 0.2281760 0.2465607 0.3096316 0.3203659 0.3441992 0.3477546 0.3954414 0.4080360 0.4279975 0.4607206 0.4750535 0.4785968 0.5335972 0.5361625 0.5754867 0.6152044 0.7889604 0.8506072 0.9531656 0.9724252 0.9870417 1.0185750 1.0538600 1.0720953 1.0819627 1.1200582 1.1494097 1.1847047 1.1880395 1.2012034 1.2275769 1.2706033 1.2922759 1.3059290 1.3229679 1.3739928 1.4943997 1.5704840 1.5860027 1.6236398 1.6494996 1.6864127 1.7536461 1.7761290 1.7916945 1.8124763 1.8882107 1.9000570 1.9353445 1.9983340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 705.637 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.358 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.68000 0.94000 6691 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838217 -3.3812413 -3.3796766 -3.3763472 -3.3760078 -2.0033538 -2.0033217 -2.0031812 -2.0031662 -2.0030163 -2.0029499 -2.0023577 -2.0022896 -2.0021932 -2.0020780 -1.4542677 -0.4049671 -0.3920700 -0.3755880 -0.2287852 -0.1979924 0.2278172 0.2495635 0.3070904 0.3202228 0.3440052 0.3481492 0.3950159 0.4080410 0.4272361 0.4612193 0.4753633 0.4794858 0.5314259 0.5363623 0.5718511 0.6145144 0.7953193 0.8462011 0.9548317 0.9762927 1.0039608 1.0173218 1.0441456 1.0700885 1.0744149 1.1200106 1.1524524 1.1833691 1.1847905 1.2028582 1.2313812 1.2674470 1.2933559 1.3122525 1.3265785 1.3649402 1.4905731 1.5727417 1.5945911 1.6241238 1.6511675 1.7062553 1.7519144 1.7740759 1.7830638 1.7954674 1.8987698 1.9071371 1.9292725 1.9933697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.36000 0.96000 6692 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836180 -3.3835402 -3.3814865 -3.3814103 -3.3764148 -3.3759559 -2.0033333 -2.0032996 -2.0032093 -2.0032020 -2.0031348 -2.0030451 -2.0023022 -2.0022695 -2.0021776 -2.0021349 -1.4567805 -0.4262152 -0.3792821 -0.3518854 -0.2381520 -0.2113936 0.2294874 0.2852662 0.2946567 0.3167340 0.3282473 0.3512145 0.3948345 0.4434274 0.4556847 0.4569902 0.4609477 0.4660490 0.5528022 0.6252149 0.6475796 0.6689981 0.7642776 0.8451067 0.8941801 0.9289012 0.9576117 0.9704005 1.0066081 1.0268588 1.0653079 1.0863595 1.0993854 1.1104291 1.1559136 1.2134775 1.2295325 1.2773722 1.2902902 1.2912709 1.3092898 1.3538101 1.4735914 1.5252896 1.5424065 1.6532012 1.6740720 1.6893698 1.7418047 1.7717766 1.8357794 1.8548439 1.9212276 1.9411059 1.9701727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 0.96000 6693 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836165 -3.3832506 -3.3817769 -3.3814128 -3.3763823 -3.3759869 -2.0033187 -2.0033048 -2.0032075 -2.0031926 -2.0030835 -2.0030240 -2.0022969 -2.0022621 -2.0021718 -2.0021209 -1.4565348 -0.4288369 -0.3778222 -0.3518194 -0.2328975 -0.2146462 0.2254685 0.2802922 0.2999750 0.3181997 0.3299912 0.3492306 0.3988649 0.4414073 0.4521676 0.4537137 0.4594906 0.4649475 0.5528055 0.6307383 0.6430037 0.6665196 0.7599336 0.8412819 0.9026858 0.9215943 0.9502276 0.9761474 1.0092985 1.0335230 1.0612303 1.0844720 1.1080086 1.1222792 1.1668796 1.2164455 1.2204317 1.2776978 1.2918150 1.2940830 1.3083659 1.3725065 1.4788653 1.5230671 1.5331987 1.6461854 1.6694644 1.6851933 1.7429353 1.7834440 1.8272238 1.8331385 1.9257733 1.9419157 1.9702454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.40000 0.96000 6694 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836491 -3.3829167 -3.3821136 -3.3813841 -3.3763487 -3.3760188 -2.0033197 -2.0033110 -2.0032132 -2.0031780 -2.0030764 -2.0030267 -2.0022983 -2.0022728 -2.0021692 -2.0021158 -1.4562821 -0.4308627 -0.3764617 -0.3523038 -0.2277593 -0.2176086 0.2213130 0.2744016 0.3058531 0.3203109 0.3311252 0.3481417 0.4026937 0.4374674 0.4507365 0.4508659 0.4573968 0.4640332 0.5537700 0.6331989 0.6387386 0.6638316 0.7548450 0.8382448 0.9064380 0.9163368 0.9459333 0.9805750 1.0153586 1.0371236 1.0623247 1.0772007 1.1177760 1.1446053 1.1762060 1.2112279 1.2182529 1.2775692 1.2927959 1.2971996 1.3087314 1.3906495 1.4704733 1.5094715 1.5445373 1.6415454 1.6594221 1.6831906 1.7429807 1.7865065 1.8068574 1.8241270 1.9304467 1.9453618 1.9796734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 956.530 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.42000 0.96000 6695 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836838 -3.3825734 -3.3824596 -3.3813531 -3.3763145 -3.3760515 -2.0033212 -2.0033145 -2.0032130 -2.0031757 -2.0030685 -2.0030265 -2.0022969 -2.0022761 -2.0021713 -2.0021132 -1.4560268 -0.4322661 -0.3752534 -0.3533009 -0.2232582 -0.2198156 0.2174505 0.2682103 0.3114191 0.3230650 0.3315186 0.3479046 0.4060766 0.4324682 0.4487115 0.4506362 0.4548195 0.4633859 0.5550595 0.6317090 0.6360150 0.6603370 0.7496939 0.8364046 0.8997965 0.9147026 0.9521417 0.9827506 1.0227439 1.0380739 1.0690870 1.0718330 1.1278004 1.1670753 1.1838641 1.2041066 1.2198353 1.2770843 1.2937460 1.3006223 1.3108835 1.4047985 1.4551366 1.5010924 1.5578659 1.6412999 1.6478398 1.6793726 1.7411339 1.7585546 1.8139007 1.8162589 1.9360861 1.9489340 1.9975445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 0.96000 6696 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837195 -3.3828091 -3.3822281 -3.3813216 -3.3762799 -3.3760848 -2.0033247 -2.0033185 -2.0032122 -2.0031863 -2.0030617 -2.0030339 -2.0023000 -2.0022787 -2.0021731 -2.0021102 -1.4557731 -0.4330329 -0.3742409 -0.3547758 -0.2232155 -0.2175089 0.2142335 0.2620136 0.3162487 0.3263430 0.3312179 0.3483116 0.4086879 0.4272724 0.4475659 0.4509941 0.4520279 0.4630881 0.5558657 0.6286093 0.6332068 0.6553877 0.7449514 0.8366151 0.8878676 0.9165821 0.9647952 0.9822530 1.0291660 1.0433723 1.0628299 1.0833768 1.1335036 1.1861173 1.1905243 1.2020321 1.2207394 1.2762414 1.2945748 1.3035261 1.3156113 1.4108867 1.4366658 1.5054625 1.5669808 1.6359493 1.6471250 1.6724066 1.7256444 1.7378641 1.8087941 1.8256978 1.9404549 1.9546683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.46000 0.96000 6697 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837548 -3.3831550 -3.3818852 -3.3812893 -3.3762455 -3.3761173 -2.0033219 -2.0033077 -2.0032015 -2.0031798 -2.0030279 -2.0030232 -2.0022953 -2.0022760 -2.0021643 -2.0020951 -1.4555249 -0.4331590 -0.3734541 -0.3566959 -0.2249100 -0.2134761 0.2119422 0.2560231 0.3202933 0.3296483 0.3305263 0.3490639 0.4102531 0.4222648 0.4470195 0.4499168 0.4514855 0.4632140 0.5554202 0.6258720 0.6288008 0.6489598 0.7409527 0.8396802 0.8759562 0.9213005 0.9752975 0.9833480 1.0351213 1.0539427 1.0571567 1.0965610 1.1319246 1.1928468 1.2020520 1.2085129 1.2215080 1.2752391 1.2955615 1.3044130 1.3237980 1.4119976 1.4168979 1.5229224 1.5709462 1.6259134 1.6542566 1.6625080 1.6981576 1.7320605 1.8037544 1.8372325 1.9408037 1.9638631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 0.96000 6698 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837888 -3.3834943 -3.3815503 -3.3812586 -3.3762116 -3.3761491 -2.0033225 -2.0033058 -2.0031920 -2.0031750 -2.0030273 -2.0030146 -2.0022873 -2.0022778 -2.0021632 -2.0020870 -1.4552861 -0.4326515 -0.3729070 -0.3590325 -0.2262869 -0.2098401 0.2107847 0.2503968 0.3237404 0.3292019 0.3328616 0.3498773 0.4107210 0.4176155 0.4448673 0.4508930 0.4519722 0.4637823 0.5533081 0.6204571 0.6253738 0.6419558 0.7380796 0.8458940 0.8664478 0.9277067 0.9720391 0.9969475 1.0419341 1.0524881 1.0674303 1.1095018 1.1254603 1.1952193 1.2094208 1.2195160 1.2215344 1.2743323 1.2950381 1.3021609 1.3356969 1.3959139 1.4176220 1.5478059 1.5712353 1.6176592 1.6437785 1.6523731 1.6912586 1.7251334 1.8010300 1.8484785 1.9374763 1.9729910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.941 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 0.96000 6699 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838217 -3.3838201 -3.3812293 -3.3812292 -3.3761800 -3.3761795 -2.0033241 -2.0033113 -2.0031929 -2.0031761 -2.0030064 -2.0030047 -2.0022859 -2.0022816 -2.0021546 -2.0020827 -1.4550601 -0.4315269 -0.3725955 -0.3617573 -0.2272522 -0.2067581 0.2108966 0.2452498 0.3266538 0.3279967 0.3350343 0.3505585 0.4103403 0.4134184 0.4420507 0.4524677 0.4538580 0.4647445 0.5496683 0.6107366 0.6235145 0.6355151 0.7369532 0.8548823 0.8605996 0.9346397 0.9665999 1.0116579 1.0478215 1.0506940 1.0820159 1.1129977 1.1268743 1.1956573 1.2138887 1.2204245 1.2266416 1.2739478 1.2894332 1.3011000 1.3493495 1.3773343 1.4310064 1.5681156 1.5762525 1.6110838 1.6215194 1.6389982 1.7038674 1.7175138 1.8005641 1.8593903 1.9309053 1.9776696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 0.96000 6700 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841279 -3.3838529 -3.3812015 -3.3809272 -3.3762088 -3.3761493 -2.0033584 -2.0033058 -2.0031988 -2.0031714 -2.0030149 -2.0030024 -2.0022905 -2.0022786 -2.0021555 -2.0020880 -1.4548500 -0.4298129 -0.3724979 -0.3648426 -0.2278269 -0.2042622 0.2123380 0.2406604 0.3264566 0.3292446 0.3363342 0.3509882 0.4093304 0.4098745 0.4393132 0.4530497 0.4576699 0.4660170 0.5450556 0.5988351 0.6206012 0.6300094 0.7383332 0.8574973 0.8673540 0.9410263 0.9613511 1.0249004 1.0477173 1.0554135 1.0966455 1.1070265 1.1393525 1.1942134 1.2144973 1.2183487 1.2275374 1.2745260 1.2822705 1.3022203 1.3472814 1.3779816 1.4513453 1.5629497 1.5948410 1.5990404 1.6138751 1.6304639 1.7095162 1.7200343 1.8019514 1.8695760 1.9210528 1.9720674 1.9971706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 0.96000 6701 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844133 -3.3838817 -3.3811761 -3.3806498 -3.3762358 -3.3761223 -2.0034025 -2.0033161 -2.0031996 -2.0031731 -2.0030134 -2.0030117 -2.0023235 -2.0022918 -2.0021762 -2.0021026 -1.4546586 -0.4275468 -0.3725788 -0.3682588 -0.2280665 -0.2023363 0.2150860 0.2366722 0.3251444 0.3303819 0.3373262 0.3511113 0.4064311 0.4085655 0.4367605 0.4537956 0.4617722 0.4675039 0.5401710 0.5859817 0.6157420 0.6252794 0.7427012 0.8582155 0.8812704 0.9457546 0.9574216 1.0337999 1.0492413 1.0591068 1.1039019 1.1111693 1.1517078 1.1901769 1.2096474 1.2161509 1.2223709 1.2760117 1.2789976 1.3037989 1.3303074 1.3956261 1.4752493 1.5515891 1.5838733 1.5985819 1.6112623 1.6477853 1.7018222 1.7354972 1.8049283 1.8778047 1.9093041 1.9538754 1.9749356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.56000 0.96000 6702 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846697 -3.3839075 -3.3811529 -3.3803985 -3.3762596 -3.3760972 -2.0033954 -2.0033156 -2.0031940 -2.0031716 -2.0030110 -2.0030026 -2.0023228 -2.0022895 -2.0021764 -2.0020993 -1.4544882 -0.4247776 -0.3727929 -0.3719685 -0.2280442 -0.2009282 0.2190301 0.2333068 0.3238986 0.3294811 0.3388628 0.3509388 0.4037464 0.4076050 0.4344058 0.4547505 0.4657289 0.4691326 0.5357042 0.5731183 0.6089803 0.6211731 0.7499330 0.8608427 0.8969856 0.9475791 0.9564321 1.0344211 1.0531115 1.0646756 1.1072291 1.1203880 1.1615819 1.1850591 1.2023883 1.2135997 1.2159142 1.2789773 1.2802633 1.3062861 1.3139676 1.4117246 1.4983111 1.5396501 1.5794541 1.5933568 1.6095772 1.6728787 1.6974203 1.7490409 1.8098373 1.8812533 1.8976745 1.9283758 1.9578517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 0.96000 6703 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848941 -3.3839293 -3.3811326 -3.3801784 -3.3762808 -3.3760750 -2.0033768 -2.0033139 -2.0031835 -2.0031644 -2.0030010 -2.0029426 -2.0023045 -2.0022788 -2.0021738 -2.0020827 -1.4543408 -0.4215675 -0.3759321 -0.3730845 -0.2278419 -0.1999616 0.2239580 0.2305557 0.3227597 0.3267765 0.3408426 0.3505333 0.4015393 0.4068002 0.4322120 0.4559050 0.4691686 0.4708554 0.5322216 0.5609202 0.6009627 0.6176355 0.7593892 0.8638217 0.9139085 0.9480487 0.9578794 1.0294710 1.0570609 1.0734175 1.1120494 1.1220172 1.1650374 1.1829633 1.1969294 1.2086008 1.2130872 1.2827253 1.2846656 1.3002891 1.3099495 1.4191987 1.5133392 1.5367863 1.5791217 1.5942412 1.6110163 1.6789618 1.7109820 1.7595973 1.8171128 1.8764932 1.8879125 1.9011095 1.9489262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 979.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.60000 0.96000 6704 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850822 -3.3839485 -3.3811145 -3.3799948 -3.3762989 -3.3760554 -2.0033490 -2.0033126 -2.0031733 -2.0031640 -2.0030037 -2.0029284 -2.0023236 -2.0022922 -2.0021790 -2.0020737 -1.4542180 -0.4179958 -0.3800851 -0.3734083 -0.2275429 -0.1993457 0.2283773 0.2295536 0.3215071 0.3232115 0.3428018 0.3499813 0.3997830 0.4061873 0.4301678 0.4571838 0.4718240 0.4726442 0.5301239 0.5499025 0.5925445 0.6146614 0.7702000 0.8653280 0.9309994 0.9508649 0.9598672 1.0234161 1.0613780 1.0808014 1.1078451 1.1226678 1.1593880 1.1849640 1.1963097 1.2043846 1.2124132 1.2866132 1.2890100 1.2910416 1.3148831 1.4151308 1.5163244 1.5447171 1.5798695 1.6068850 1.6158220 1.6735548 1.7316696 1.7663890 1.8262902 1.8641963 1.8738792 1.8833192 1.9469283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.62000 0.96000 6705 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852325 -3.3839643 -3.3811011 -3.3798491 -3.3763130 -3.3760407 -2.0033548 -2.0033153 -2.0031741 -2.0031631 -2.0030252 -2.0029447 -2.0023271 -2.0022978 -2.0021853 -2.0020806 -1.4541213 -0.4141733 -0.3843371 -0.3737146 -0.2272225 -0.1989872 0.2267688 0.2352918 0.3180714 0.3214913 0.3444504 0.3494420 0.3984530 0.4057779 0.4283034 0.4584516 0.4736897 0.4743374 0.5294710 0.5405264 0.5845459 0.6122925 0.7814279 0.8641539 0.9446249 0.9587208 0.9633680 1.0189316 1.0648582 1.0813828 1.0957816 1.1267474 1.1514836 1.1883145 1.1944685 1.2019030 1.2162230 1.2794919 1.2904363 1.2983986 1.3215761 1.4034500 1.5113346 1.5588504 1.5816228 1.6135434 1.6352702 1.6691466 1.7468132 1.7703373 1.8258827 1.8464855 1.8643515 1.8826520 1.9461151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.64000 0.96000 6706 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853414 -3.3839754 -3.3810913 -3.3797436 -3.3763232 -3.3760305 -2.0033564 -2.0033227 -2.0031758 -2.0031615 -2.0030257 -2.0029461 -2.0023439 -2.0023035 -2.0021990 -2.0020789 -1.4540515 -0.4102870 -0.3885171 -0.3739636 -0.2269448 -0.1987997 0.2256539 0.2405125 0.3139040 0.3208928 0.3455962 0.3490767 0.3975217 0.4055523 0.4267501 0.4595578 0.4748915 0.4757794 0.5298324 0.5333718 0.5777777 0.6105655 0.7919515 0.8605760 0.9507955 0.9650152 0.9772693 1.0176343 1.0604343 1.0755502 1.0872987 1.1287429 1.1494663 1.1895096 1.1903505 1.2018823 1.2219890 1.2723450 1.2926277 1.3065958 1.3290469 1.3897076 1.5039080 1.5722795 1.5855229 1.6155492 1.6515350 1.6761084 1.7554767 1.7739193 1.8054950 1.8270391 1.8771462 1.8891131 1.9421679 1.9940676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 0.96000 6707 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854079 -3.3839820 -3.3810855 -3.3796791 -3.3763293 -3.3760243 -2.0033548 -2.0033260 -2.0031818 -2.0031628 -2.0030084 -2.0029484 -2.0023601 -2.0022887 -2.0021903 -2.0020778 -1.4540093 -0.4067940 -0.3921806 -0.3741253 -0.2267583 -0.1987162 0.2250033 0.2442941 0.3107354 0.3205720 0.3461597 0.3489739 0.3969755 0.4054604 0.4256990 0.4603106 0.4754959 0.4768598 0.5281262 0.5312988 0.5730979 0.6095148 0.8000810 0.8563934 0.9528890 0.9689272 0.9959122 1.0186864 1.0447653 1.0755369 1.0789869 1.1297043 1.1521332 1.1857333 1.1890654 1.2033838 1.2271397 1.2673782 1.2938822 1.3142071 1.3351337 1.3781524 1.4978810 1.5781258 1.5932915 1.6157467 1.6527387 1.6985936 1.7590678 1.7802699 1.7827549 1.8082331 1.8926767 1.8987422 1.9353809 1.9815557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 0.96000 6708 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854300 -3.3839845 -3.3810834 -3.3796579 -3.3763318 -3.3760221 -2.0033611 -2.0033202 -2.0031835 -2.0031661 -2.0030098 -2.0029491 -2.0023604 -2.0022902 -2.0021917 -2.0020780 -1.4539952 -0.4051042 -0.3939264 -0.3741814 -0.2266927 -0.1986935 0.2247895 0.2456988 0.3095354 0.3204688 0.3462998 0.3489860 0.3967923 0.4054362 0.4253242 0.4605782 0.4756623 0.4772747 0.5265915 0.5316531 0.5713946 0.6091615 0.8033084 0.8544298 0.9533785 0.9704039 1.0125107 1.0132318 1.0357208 1.0730264 1.0774888 1.1301551 1.1539223 1.1835625 1.1886514 1.2040123 1.2290651 1.2655013 1.2942208 1.3175788 1.3374955 1.3733308 1.4955827 1.5793301 1.5975398 1.6152565 1.6522879 1.7120384 1.7585205 1.7715360 1.7893005 1.7945846 1.9010769 1.9022594 1.9314522 1.9758594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.34000 0.98000 6709 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837544 -3.3836814 -3.3813431 -3.3812708 -3.3764456 -3.3759263 -2.0033329 -2.0032935 -2.0032045 -2.0031992 -2.0031338 -2.0030388 -2.0023366 -2.0022633 -2.0021851 -2.0021353 -1.4570329 -0.4231294 -0.3808207 -0.3522547 -0.2434355 -0.2080992 0.2331421 0.2873739 0.2924517 0.3156530 0.3263057 0.3536342 0.3908386 0.4446823 0.4600749 0.4604160 0.4619478 0.4673910 0.5537832 0.6185858 0.6520204 0.6718643 0.7670001 0.8493246 0.8855048 0.9365891 0.9624476 0.9657298 1.0090986 1.0185619 1.0703098 1.0765802 1.0961760 1.1097910 1.1435362 1.2099167 1.2387773 1.2769748 1.2884619 1.2891794 1.3113394 1.3365100 1.4571359 1.5309289 1.5586574 1.6606107 1.6750630 1.6938626 1.7381356 1.7626020 1.8378528 1.8687047 1.9161135 1.9470886 1.9774416 1.9791687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.36000 0.98000 6710 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837548 -3.3833988 -3.3816268 -3.3812737 -3.3764139 -3.3759565 -2.0033310 -2.0032998 -2.0032078 -2.0031916 -2.0031157 -2.0030388 -2.0023195 -2.0022646 -2.0021822 -2.0021301 -1.4567626 -0.4261276 -0.3792109 -0.3521596 -0.2380169 -0.2113849 0.2292024 0.2857431 0.2939506 0.3169860 0.3280645 0.3516573 0.3947775 0.4428146 0.4563382 0.4570462 0.4607369 0.4658841 0.5528536 0.6243130 0.6468734 0.6690920 0.7645746 0.8460210 0.8948732 0.9288627 0.9538681 0.9724738 1.0102529 1.0250725 1.0637820 1.0759320 1.1092915 1.1140706 1.1562396 1.2131997 1.2297165 1.2778010 1.2904584 1.2917570 1.3100821 1.3540134 1.4733616 1.5240637 1.5405265 1.6528263 1.6777262 1.6895496 1.7440058 1.7690023 1.8360356 1.8562079 1.9209466 1.9416220 1.9691810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.38000 0.98000 6711 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837870 -3.3830709 -3.3819567 -3.3812455 -3.3763807 -3.3759879 -2.0033199 -2.0033045 -2.0032106 -2.0031774 -2.0030901 -2.0030280 -2.0023181 -2.0022656 -2.0021748 -2.0021189 -1.4564815 -0.4285564 -0.3776566 -0.3526179 -0.2325850 -0.2144911 0.2247806 0.2794573 0.2999909 0.3189497 0.3294733 0.3504513 0.3986073 0.4394111 0.4539466 0.4542662 0.4588247 0.4645343 0.5530938 0.6277045 0.6414944 0.6662263 0.7607971 0.8431208 0.9032078 0.9224105 0.9458997 0.9770904 1.0154108 1.0293998 1.0621404 1.0688276 1.1185872 1.1356813 1.1675666 1.2156975 1.2204972 1.2782566 1.2918069 1.2948422 1.3101382 1.3727896 1.4767860 1.5201069 1.5268002 1.6464639 1.6757402 1.6838792 1.7496330 1.7780774 1.8296957 1.8328388 1.9258727 1.9468436 1.9687892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.40000 0.98000 6712 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838213 -3.3827307 -3.3823002 -3.3812150 -3.3763469 -3.3760200 -2.0033193 -2.0033121 -2.0032126 -2.0031757 -2.0030742 -2.0030250 -2.0023142 -2.0022729 -2.0021755 -2.0021150 -1.4561944 -0.4303846 -0.3762147 -0.3535869 -0.2273004 -0.2173107 0.2203921 0.2727198 0.3060959 0.3215195 0.3304265 0.3499199 0.4021319 0.4348048 0.4513729 0.4535871 0.4563009 0.4634078 0.5539794 0.6285418 0.6363752 0.6627887 0.7564091 0.8405902 0.9031562 0.9195803 0.9466987 0.9794575 1.0225166 1.0297734 1.0612872 1.0694393 1.1289172 1.1589218 1.1770639 1.2117659 1.2176924 1.2783298 1.2928891 1.2983773 1.3117535 1.3909869 1.4654173 1.5041567 1.5381976 1.6430611 1.6654104 1.6812943 1.7529140 1.7800634 1.8103105 1.8234510 1.9320163 1.9513865 1.9812823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.42000 0.98000 6713 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838571 -3.3826491 -3.3823861 -3.3811838 -3.3763123 -3.3760528 -2.0033202 -2.0033149 -2.0032085 -2.0031797 -2.0030665 -2.0030313 -2.0023173 -2.0022758 -2.0021718 -2.0021081 -1.4559063 -0.4315913 -0.3749355 -0.3550266 -0.2224029 -0.2196645 0.2164510 0.2659043 0.3116996 0.3246347 0.3308571 0.3499362 0.4050920 0.4297572 0.4495790 0.4533744 0.4535545 0.4626352 0.5547782 0.6269895 0.6319688 0.6581319 0.7519996 0.8391698 0.8937959 0.9208207 0.9574457 0.9795962 1.0264668 1.0357780 1.0546845 1.0807860 1.1375269 1.1807312 1.1844874 1.2054961 1.2190094 1.2780164 1.2938842 1.3019544 1.3157557 1.4048683 1.4474840 1.4963697 1.5513461 1.6437337 1.6527422 1.6775123 1.7521493 1.7564662 1.8132485 1.8161017 1.9401339 1.9520340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.44000 0.98000 6714 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838931 -3.3829979 -3.3820417 -3.3811510 -3.3762772 -3.3760860 -2.0033254 -2.0033135 -2.0031942 -2.0031855 -2.0030453 -2.0030265 -2.0023007 -2.0022766 -2.0021649 -2.0020988 -1.4556216 -0.4321669 -0.3738591 -0.3568996 -0.2220193 -0.2174908 0.2132854 0.2592444 0.3165471 0.3280858 0.3307759 0.3503579 0.4072058 0.4247419 0.4484064 0.4507758 0.4536170 0.4623602 0.5547001 0.6233705 0.6285826 0.6518858 0.7479858 0.8399887 0.8821419 0.9252230 0.9680004 0.9815052 1.0301278 1.0466339 1.0498090 1.0933238 1.1401525 1.1901135 1.1994164 1.2045516 1.2203854 1.2775309 1.2950075 1.3045038 1.3228393 1.4115431 1.4270742 1.5029118 1.5612498 1.6401755 1.6493092 1.6713842 1.7248932 1.7473897 1.8105568 1.8244833 1.9462979 1.9545770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1164.563 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.46000 0.98000 6715 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839282 -3.3833414 -3.3817017 -3.3811195 -3.3762431 -3.3761182 -2.0033215 -2.0033084 -2.0031902 -2.0031754 -2.0030238 -2.0030196 -2.0022873 -2.0022741 -2.0021616 -2.0020893 -1.4553448 -0.4321118 -0.3730117 -0.3591737 -0.2235929 -0.2134155 0.2111447 0.2529162 0.3206589 0.3301820 0.3315215 0.3510051 0.4082922 0.4200071 0.4459592 0.4507444 0.4535960 0.4626503 0.5531631 0.6176856 0.6262507 0.6443894 0.7447694 0.8438285 0.8719445 0.9313994 0.9669149 0.9945185 1.0362921 1.0449778 1.0608387 1.1060644 1.1354358 1.1939350 1.2073597 1.2149435 1.2209974 1.2768890 1.2953995 1.3043831 1.3332454 1.4056531 1.4159105 1.5222404 1.5669128 1.6291225 1.6567142 1.6628772 1.6962837 1.7392769 1.8072581 1.8366819 1.9432368 1.9645794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.48000 0.98000 6716 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839623 -3.3836750 -3.3813737 -3.3810895 -3.3762101 -3.3761497 -2.0033246 -2.0033104 -2.0031893 -2.0031769 -2.0030225 -2.0030112 -2.0022869 -2.0022746 -2.0021620 -2.0020851 -1.4550801 -0.4314375 -0.3724025 -0.3618185 -0.2247648 -0.2098640 0.2102063 0.2470500 0.3241829 0.3293196 0.3343224 0.3517110 0.4084170 0.4156804 0.4427853 0.4528047 0.4534920 0.4634386 0.5500523 0.6097080 0.6243451 0.6366507 0.7429539 0.8508415 0.8647591 0.9379561 0.9619975 1.0106096 1.0423705 1.0445521 1.0753276 1.1179227 1.1271857 1.1958272 1.2116238 1.2208159 1.2244295 1.2765606 1.2927404 1.3028267 1.3468358 1.3847600 1.4256844 1.5483478 1.5691692 1.6196513 1.6487670 1.6533793 1.6872295 1.7295156 1.8060320 1.8488366 1.9358230 1.9735702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.149 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.50000 0.98000 6717 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839945 -3.3839927 -3.3810613 -3.3810608 -3.3761796 -3.3761789 -2.0033379 -2.0033115 -2.0031911 -2.0031761 -2.0030029 -2.0029892 -2.0022815 -2.0022784 -2.0021499 -2.0020800 -1.4548313 -0.4301649 -0.3720234 -0.3648053 -0.2255238 -0.2069071 0.2105725 0.2417390 0.3271327 0.3282300 0.3362968 0.3523419 0.4078643 0.4118434 0.4396689 0.4534382 0.4559855 0.4645788 0.5457340 0.5994604 0.6217406 0.6296712 0.7433481 0.8600212 0.8618400 0.9436960 0.9569186 1.0261525 1.0427009 1.0518943 1.0904391 1.1159554 1.1322662 1.1958303 1.2137787 1.2194526 1.2279511 1.2771066 1.2863391 1.3033830 1.3540885 1.3743095 1.4429180 1.5689144 1.5769530 1.6115220 1.6268029 1.6418981 1.6993997 1.7194525 1.8063929 1.8604980 1.9253487 1.9759559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.52000 0.98000 6718 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842905 -3.3840248 -3.3810349 -3.3807717 -3.3762073 -3.3761493 -2.0033721 -2.0033146 -2.0031864 -2.0031737 -2.0030127 -2.0030050 -2.0023132 -2.0022956 -2.0021582 -2.0020996 -1.4546018 -0.4283260 -0.3718502 -0.3681059 -0.2259138 -0.2045500 0.2122652 0.2370429 0.3269109 0.3293791 0.3375240 0.3527825 0.4069515 0.4085407 0.4367576 0.4535633 0.4597588 0.4659280 0.5408110 0.5875728 0.6174817 0.6237825 0.7466326 0.8604405 0.8734565 0.9473241 0.9531513 1.0394133 1.0450607 1.0572921 1.1047729 1.1101971 1.1437639 1.1933017 1.2124341 1.2165158 1.2249805 1.2785866 1.2815916 1.3050437 1.3385801 1.3895165 1.4653204 1.5657222 1.5997760 1.6006720 1.6129443 1.6358983 1.7094373 1.7151672 1.8078305 1.8708755 1.9121523 1.9664589 1.9936941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 642.445 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.54000 0.98000 6719 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845617 -3.3840520 -3.3810106 -3.3805069 -3.3762327 -3.3761228 -2.0034068 -2.0033097 -2.0031842 -2.0031735 -2.0030074 -2.0030058 -2.0023222 -2.0022909 -2.0021580 -2.0020966 -1.4543945 -0.4259620 -0.3718470 -0.3716872 -0.2260006 -0.2027593 0.2152197 0.2329958 0.3256267 0.3300755 0.3386499 0.3529879 0.4056496 0.4060963 0.4340882 0.4539794 0.4636811 0.4673786 0.5359390 0.5750089 0.6113283 0.6188557 0.7529429 0.8624685 0.8880202 0.9467661 0.9531445 1.0450475 1.0501840 1.0620482 1.1102776 1.1168587 1.1542012 1.1885600 1.2064043 1.2146954 1.2180889 1.2808065 1.2816241 1.3078041 1.3211897 1.4075082 1.4894689 1.5578510 1.5887109 1.6037646 1.6098128 1.6517437 1.7008500 1.7306579 1.8104182 1.8783572 1.8981665 1.9460969 1.9744578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.56000 0.98000 6720 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848026 -3.3840757 -3.3809883 -3.3802704 -3.3762549 -3.3760992 -2.0033935 -2.0033070 -2.0031733 -2.0031694 -2.0029886 -2.0029377 -2.0022935 -2.0022782 -2.0021500 -2.0020722 -1.4542122 -0.4231263 -0.3755141 -0.3719654 -0.2258630 -0.2014710 0.2192739 0.2296045 0.3243763 0.3287820 0.3402760 0.3529632 0.4034885 0.4051149 0.4316517 0.4547191 0.4673708 0.4688705 0.5317058 0.5626044 0.6037312 0.6147254 0.7617951 0.8656999 0.9042656 0.9453977 0.9544150 1.0409523 1.0552545 1.0716562 1.1157421 1.1220037 1.1615768 1.1841475 1.1997533 1.2119618 1.2129990 1.2833274 1.2862766 1.3062628 1.3118512 1.4206107 1.5104250 1.5497483 1.5850851 1.6023064 1.6071929 1.6744560 1.6977062 1.7448015 1.8141741 1.8787089 1.8875915 1.9206163 1.9606299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.58000 0.98000 6721 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850095 -3.3840968 -3.3809698 -3.3800701 -3.3762749 -3.3760791 -2.0033740 -2.0033172 -2.0031739 -2.0031679 -2.0029977 -2.0029312 -2.0023255 -2.0023106 -2.0021762 -2.0020832 -1.4540571 -0.4198862 -0.3795382 -0.3721599 -0.2255857 -0.2006017 0.2241546 0.2268550 0.3232189 0.3258876 0.3422006 0.3527307 0.4017373 0.4043515 0.4294138 0.4557530 0.4702281 0.4706194 0.5285627 0.5509995 0.5954753 0.6112808 0.7723302 0.8685964 0.9216269 0.9460543 0.9553729 1.0327247 1.0609674 1.0811843 1.1148623 1.1241340 1.1615444 1.1843304 1.1958041 1.2080267 1.2104746 1.2866932 1.2912475 1.2939277 1.3172717 1.4238615 1.5213801 1.5496359 1.5846797 1.6044137 1.6116290 1.6763178 1.7151540 1.7560821 1.8192602 1.8697292 1.8808146 1.8946097 1.9537006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.60000 0.98000 6722 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851792 -3.3841141 -3.3809545 -3.3799035 -3.3762907 -3.3760624 -2.0033611 -2.0033180 -2.0031733 -2.0031661 -2.0029979 -2.0029265 -2.0023252 -2.0022937 -2.0021761 -2.0020787 -1.4539308 -0.4163289 -0.3836917 -0.3723817 -0.2252498 -0.2000565 0.2247224 0.2294542 0.3217316 0.3225650 0.3440512 0.3523860 0.4004282 0.4037776 0.4273961 0.4569964 0.4717095 0.4729608 0.5267777 0.5407226 0.5873956 0.6085123 0.7835869 0.8697651 0.9383657 0.9498354 0.9570967 1.0250371 1.0658876 1.0872787 1.1012494 1.1308999 1.1553078 1.1883326 1.1955304 1.2050606 1.2113182 1.2826819 1.2901757 1.2992497 1.3248990 1.4172098 1.5205286 1.5584786 1.5859677 1.6054714 1.6303406 1.6705022 1.7368107 1.7642630 1.8236556 1.8579607 1.8724108 1.8773644 1.9517067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.62000 0.98000 6723 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853094 -3.3841279 -3.3809436 -3.3797777 -3.3763030 -3.3760499 -2.0033516 -2.0033392 -2.0031745 -2.0031701 -2.0030207 -2.0029501 -2.0023315 -2.0023007 -2.0021965 -2.0020784 -1.4538349 -0.4125850 -0.3878639 -0.3725888 -0.2249281 -0.1997443 0.2231683 0.2345942 0.3178771 0.3215872 0.3455879 0.3520207 0.3995016 0.4033919 0.4256671 0.4582539 0.4730254 0.4745681 0.5262479 0.5322628 0.5802521 0.6064129 0.7944944 0.8686487 0.9474069 0.9559807 0.9666563 1.0198272 1.0653624 1.0843691 1.0910023 1.1358844 1.1509392 1.1916424 1.1924926 1.2035426 1.2157530 1.2741826 1.2925296 1.3075078 1.3339739 1.4050979 1.5134795 1.5711621 1.5881785 1.6060868 1.6525830 1.6684704 1.7522893 1.7704473 1.8162509 1.8410055 1.8695707 1.8794549 1.9494058 1.9948806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 952.353 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.30000 0.64000 0.98000 6724 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853973 -3.3841368 -3.3809352 -3.3796935 -3.3763110 -3.3760413 -2.0033644 -2.0033244 -2.0031739 -2.0031609 -2.0030014 -2.0029457 -2.0023605 -2.0023084 -2.0021845 -2.0020782 -1.4537704 -0.4089132 -0.3918111 -0.3727466 -0.2246791 -0.1995843 0.2221561 0.2388091 0.3143993 0.3210497 0.3466780 0.3517239 0.3989099 0.4031744 0.4243705 0.4593132 0.4741030 0.4754930 0.5258085 0.5268816 0.5748084 0.6050024 0.8036919 0.8660093 0.9495913 0.9601775 0.9854634 1.0180948 1.0511000 1.0822032 1.0852746 1.1385878 1.1521660 1.1879708 1.1931445 1.2037189 1.2214081 1.2678179 1.2941424 1.3159541 1.3425605 1.3925509 1.5057037 1.5814774 1.5919101 1.6060203 1.6559391 1.6881138 1.7612737 1.7772873 1.7960369 1.8222770 1.8832354 1.8880735 1.9439688 1.9769454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.893 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.66000 0.98000 6725 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854415 -3.3841411 -3.3809312 -3.3796498 -3.3763150 -3.3760370 -2.0033567 -2.0033235 -2.0031778 -2.0031581 -2.0030004 -2.0029461 -2.0023620 -2.0022884 -2.0021866 -2.0020765 -1.4537380 -0.4060911 -0.3947679 -0.3728317 -0.2245439 -0.1995197 0.2216595 0.2412365 0.3123382 0.3207806 0.3472368 0.3515670 0.3986290 0.4030837 0.4236661 0.4599197 0.4747497 0.4759028 0.5227516 0.5271176 0.5718052 0.6042934 0.8092471 0.8636950 0.9500683 0.9626675 1.0053618 1.0178152 1.0325456 1.0790844 1.0838721 1.1399353 1.1551007 1.1842793 1.1931719 1.2048433 1.2253198 1.2640482 1.2949800 1.3219884 1.3479196 1.3841055 1.5007578 1.5854866 1.5973559 1.6046745 1.6542257 1.7090860 1.7658628 1.7765346 1.7869480 1.8055571 1.8950568 1.8989911 1.9378780 1.9621822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 860.775 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.32000 1.00000 6726 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3838857 -3.3838179 -3.3812044 -3.3811361 -3.3764754 -3.3758979 -2.0033325 -2.0032936 -2.0032009 -2.0031950 -2.0031409 -2.0030575 -2.0023329 -2.0022545 -2.0021890 -2.0021361 -1.4573058 -0.4196948 -0.3824806 -0.3526539 -0.2488202 -0.2048045 0.2363100 0.2829919 0.2974453 0.3147121 0.3245363 0.3560040 0.3869656 0.4459800 0.4625038 0.4639795 0.4644061 0.4691539 0.5558586 0.6119479 0.6569753 0.6749207 0.7672813 0.8527714 0.8773033 0.9437616 0.9606535 0.9665228 1.0123451 1.0129038 1.0670003 1.0769946 1.0914824 1.1131167 1.1297180 1.2062476 1.2467674 1.2760554 1.2854335 1.2872367 1.3136948 1.3215290 1.4371484 1.5397215 1.5753444 1.6680184 1.6719012 1.6920272 1.7313640 1.7623240 1.8340927 1.8693449 1.9137650 1.9542618 1.9569908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1114.185 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.34000 1.00000 6727 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838877 -3.3835433 -3.3814801 -3.3811387 -3.3764449 -3.3759274 -2.0033330 -2.0032935 -2.0032105 -2.0032088 -2.0031229 -2.0030404 -2.0023192 -2.0022610 -2.0021821 -2.0021323 -1.4570149 -0.4230415 -0.3807567 -0.3525363 -0.2433147 -0.2080522 0.2328392 0.2880939 0.2914882 0.3159172 0.3261278 0.3540636 0.3907942 0.4442265 0.4604484 0.4605269 0.4617409 0.4672664 0.5539778 0.6176415 0.6514491 0.6718323 0.7672449 0.8501686 0.8863354 0.9357475 0.9556322 0.9705852 1.0122545 1.0180815 1.0677855 1.0684523 1.1050051 1.1134540 1.1441000 1.2098757 1.2387990 1.2772974 1.2885414 1.2894013 1.3119801 1.3366203 1.4568375 1.5290850 1.5559513 1.6600432 1.6768182 1.6963284 1.7404938 1.7603901 1.8382257 1.8702378 1.9148241 1.9453942 1.9768305 1.9800096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.36000 1.00000 6728 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839194 -3.3832227 -3.3818028 -3.3811111 -3.3764122 -3.3759573 -2.0033230 -2.0032989 -2.0032067 -2.0031702 -2.0031126 -2.0030362 -2.0023181 -2.0022643 -2.0021711 -2.0021215 -1.4567090 -0.4258516 -0.3790443 -0.3529763 -0.2377141 -0.2111858 0.2284155 0.2847220 0.2941649 0.3177530 0.3276322 0.3528239 0.3945917 0.4412388 0.4572084 0.4579672 0.4600867 0.4654946 0.5534113 0.6212736 0.6455536 0.6687413 0.7652921 0.8478274 0.8968005 0.9281155 0.9462351 0.9750221 1.0162728 1.0229962 1.0612116 1.0639528 1.1202946 1.1269461 1.1575616 1.2127436 1.2298218 1.2784082 1.2905197 1.2924731 1.3119538 1.3543868 1.4721680 1.5186939 1.5338741 1.6527213 1.6805808 1.6931906 1.7509174 1.7645254 1.8365503 1.8587986 1.9187496 1.9443056 1.9688870 1.9962258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.38000 1.00000 6729 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839537 -3.3828876 -3.3821416 -3.3810813 -3.3763787 -3.3759893 -2.0033201 -2.0033088 -2.0032086 -2.0031742 -2.0030892 -2.0030297 -2.0023214 -2.0022720 -2.0021701 -2.0021156 -1.4563935 -0.4280861 -0.3774023 -0.3539263 -0.2321738 -0.2141018 0.2236849 0.2774848 0.3005586 0.3201658 0.3289616 0.3521171 0.3981920 0.4370382 0.4543174 0.4567854 0.4577311 0.4638747 0.5537496 0.6225960 0.6397938 0.6652755 0.7621077 0.8451899 0.9034664 0.9239321 0.9412062 0.9772277 1.0226666 1.0232163 1.0541218 1.0692356 1.1299120 1.1499639 1.1692852 1.2149992 1.2207064 1.2790694 1.2917343 1.2960124 1.3131166 1.3732965 1.4729143 1.5127853 1.5191334 1.6475512 1.6819755 1.6827942 1.7597307 1.7727176 1.8309331 1.8351954 1.9245988 1.9546066 1.9683849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.40000 1.00000 6730 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839890 -3.3825441 -3.3824884 -3.3810497 -3.3763434 -3.3760217 -2.0033141 -2.0033124 -2.0031881 -2.0031683 -2.0030714 -2.0030218 -2.0023138 -2.0022715 -2.0021692 -2.0021024 -1.4560735 -0.4297185 -0.3758855 -0.3553404 -0.2268403 -0.2167111 0.2191568 0.2700864 0.3067412 0.3231147 0.3300042 0.3518285 0.4013925 0.4321880 0.4520132 0.4548504 0.4564028 0.4625762 0.5543639 0.6216783 0.6346523 0.6608464 0.7583910 0.8426507 0.8990779 0.9242298 0.9477148 0.9774363 1.0215238 1.0319517 1.0481765 1.0803232 1.1399098 1.1718365 1.1795723 1.2125043 1.2171236 1.2794572 1.2930621 1.3001885 1.3166615 1.3914137 1.4583439 1.4966000 1.5311790 1.6452986 1.6691113 1.6810522 1.7641196 1.7747256 1.8143222 1.8241074 1.9325726 1.9575385 1.9853434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.687 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.42000 1.00000 6731 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840256 -3.3828380 -3.3821995 -3.3810180 -3.3763086 -3.3760550 -2.0033220 -2.0033126 -2.0031862 -2.0031837 -2.0030507 -2.0030241 -2.0023195 -2.0022736 -2.0021697 -2.0020974 -1.4557544 -0.4307335 -0.3745424 -0.3571772 -0.2218462 -0.2189452 0.2152199 0.2627799 0.3123354 0.3264752 0.3306498 0.3518747 0.4039358 0.4272002 0.4501895 0.4520210 0.4561301 0.4618553 0.5544813 0.6187634 0.6305251 0.6549208 0.7546645 0.8415006 0.8885482 0.9281190 0.9584895 0.9786257 1.0235665 1.0388873 1.0471244 1.0928142 1.1462344 1.1850064 1.1939400 1.2071065 1.2186162 1.2792692 1.2941999 1.3038009 1.3225066 1.4050842 1.4381543 1.4910102 1.5444939 1.6467120 1.6547146 1.6779352 1.7542964 1.7622920 1.8149167 1.8182701 1.9428751 1.9550130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.44000 1.00000 6732 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840614 -3.3831858 -3.3818561 -3.3809869 -3.3762741 -3.3760874 -2.0033237 -2.0033111 -2.0031805 -2.0031753 -2.0030409 -2.0030225 -2.0023071 -2.0022723 -2.0021671 -2.0020934 -1.4554412 -0.4311258 -0.3734090 -0.3593997 -0.2207590 -0.2173038 0.2121730 0.2557623 0.3171785 0.3299937 0.3308270 0.3522133 0.4055980 0.4223862 0.4473038 0.4512552 0.4555740 0.4619251 0.5534150 0.6140624 0.6275418 0.6474408 0.7513735 0.8430026 0.8780053 0.9339268 0.9603018 0.9896598 1.0289252 1.0378226 1.0573850 1.1052938 1.1455852 1.1909259 1.2067241 1.2100070 1.2197385 1.2789286 1.2949967 1.3057404 1.3315326 1.4128268 1.4162670 1.5005908 1.5551319 1.6411014 1.6522224 1.6726030 1.7241681 1.7547800 1.8146128 1.8257759 1.9500527 1.9550623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.46000 1.00000 6733 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840963 -3.3835250 -3.3815221 -3.3809560 -3.3762404 -3.3761194 -2.0033237 -2.0033107 -2.0031794 -2.0031772 -2.0030197 -2.0030152 -2.0023069 -2.0022729 -2.0021669 -2.0020839 -1.4551386 -0.4309005 -0.3725070 -0.3619751 -0.2221338 -0.2132997 0.2102351 0.2491819 0.3213124 0.3305205 0.3332587 0.3527751 0.4062978 0.4179203 0.4437990 0.4523968 0.4547898 0.4626457 0.5508318 0.6075495 0.6252794 0.6390165 0.7491027 0.8477420 0.8698253 0.9399594 0.9561332 1.0066819 1.0365520 1.0371484 1.0708094 1.1173004 1.1384704 1.1946182 1.2095834 1.2202803 1.2215129 1.2787437 1.2941846 1.3051561 1.3439871 1.3943046 1.4208835 1.5219693 1.5622395 1.6289847 1.6601509 1.6652354 1.6951236 1.7437913 1.8128102 1.8383636 1.9422190 1.9669590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1154.318 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.48000 1.00000 6734 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841297 -3.3838515 -3.3812012 -3.3809269 -3.3762081 -3.3761501 -2.0033265 -2.0033127 -2.0031780 -2.0031767 -2.0030060 -2.0029995 -2.0023031 -2.0022730 -2.0021588 -2.0020791 -1.4548512 -0.4300735 -0.3718416 -0.3648730 -0.2230785 -0.2098899 0.2095502 0.2431466 0.3248224 0.3297854 0.3358870 0.3534668 0.4061725 0.4139191 0.4403299 0.4540350 0.4547742 0.4637337 0.5468854 0.5990445 0.6227871 0.6307154 0.7486686 0.8556900 0.8648738 0.9449448 0.9510756 1.0241740 1.0388107 1.0453496 1.0853974 1.1268288 1.1303171 1.1961938 1.2121617 1.2198888 1.2274749 1.2792256 1.2898333 1.3049385 1.3567768 1.3760328 1.4350838 1.5492704 1.5663710 1.6185675 1.6542993 1.6563180 1.6847596 1.7316904 1.8122701 1.8509576 1.9311924 1.9751076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 834.792 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.411 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.50000 1.00000 6735 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841612 -3.3841601 -3.3808995 -3.3808994 -3.3761789 -3.3761773 -2.0033543 -2.0033137 -2.0031823 -2.0031738 -2.0029997 -2.0029911 -2.0022992 -2.0022813 -2.0021541 -2.0020753 -1.4545831 -0.4286698 -0.3714008 -0.3680655 -0.2236281 -0.2070955 0.2101842 0.2377318 0.3276486 0.3287225 0.3377185 0.3541529 0.4055010 0.4104519 0.4370595 0.4535007 0.4580071 0.4649932 0.5420567 0.5886010 0.6190247 0.6234202 0.7508975 0.8631796 0.8664985 0.9464612 0.9482358 1.0403479 1.0428715 1.0536834 1.1000269 1.1184761 1.1398917 1.1953229 1.2128619 1.2178643 1.2268889 1.2806398 1.2846209 1.3063636 1.3472012 1.3835285 1.4553210 1.5682112 1.5785960 1.6097294 1.6311517 1.6470616 1.6970229 1.7196357 1.8124253 1.8627326 1.9176226 1.9743277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.52000 1.00000 6736 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844453 -3.3841910 -3.3808735 -3.3806224 -3.3762056 -3.3761498 -2.0033765 -2.0033154 -2.0031806 -2.0031742 -2.0030070 -2.0029993 -2.0023056 -2.0022928 -2.0021562 -2.0020971 -1.4543380 -0.4267256 -0.3715227 -0.3711586 -0.2238401 -0.2049022 0.2121191 0.2329806 0.3274523 0.3294435 0.3389887 0.3547328 0.4045891 0.4075492 0.4340549 0.4533021 0.4616763 0.4663022 0.5369454 0.5768222 0.6134891 0.6173853 0.7561900 0.8642024 0.8797231 0.9428758 0.9498576 1.0488331 1.0533447 1.0590298 1.1132334 1.1138337 1.1494600 1.1917380 1.2095563 1.2151925 1.2212969 1.2825620 1.2831718 1.3091916 1.3290291 1.4017753 1.4789368 1.5676505 1.6003120 1.6044350 1.6126912 1.6426035 1.7086577 1.7127264 1.8133315 1.8727548 1.9019173 1.9614507 1.9921604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.54000 1.00000 6737 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847020 -3.3842158 -3.3808502 -3.3803714 -3.3762292 -3.3761246 -2.0034058 -2.0033009 -2.0031728 -2.0031710 -2.0029831 -2.0029432 -2.0022860 -2.0022735 -2.0021479 -2.0020741 -1.4541191 -0.4242861 -0.3752117 -0.3710773 -0.2237868 -0.2032621 0.2152420 0.2289201 0.3260959 0.3296146 0.3403047 0.3551419 0.4036441 0.4052338 0.4313338 0.4535320 0.4653990 0.4675959 0.5321306 0.5645813 0.6063815 0.6124690 0.7642856 0.8670073 0.8949430 0.9408345 0.9502513 1.0526827 1.0559236 1.0690990 1.1169965 1.1217444 1.1573824 1.1866143 1.2033783 1.2133679 1.2150137 1.2839472 1.2873861 1.3129080 1.3134707 1.4180935 1.5022633 1.5639039 1.5912529 1.6043748 1.6138123 1.6563476 1.6997354 1.7286459 1.8148060 1.8793079 1.8870323 1.9398812 1.9758610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.56000 1.00000 6738 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849267 -3.3842386 -3.3808309 -3.3801520 -3.3762497 -3.3761027 -2.0033864 -2.0033108 -2.0031689 -2.0031682 -2.0029885 -2.0029394 -2.0023104 -2.0023061 -2.0021531 -2.0020786 -1.4539292 -0.4214088 -0.3790957 -0.3711126 -0.2235515 -0.2021025 0.2193352 0.2255482 0.3247562 0.3279627 0.3419889 0.3553353 0.4027899 0.4034635 0.4288708 0.4542051 0.4688110 0.4688328 0.5281022 0.5526552 0.5983742 0.6084592 0.7743983 0.8703781 0.9117089 0.9407721 0.9500374 1.0441123 1.0631455 1.0800500 1.1203637 1.1250122 1.1609129 1.1844294 1.1974910 1.2108438 1.2112711 1.2867474 1.2920267 1.2994838 1.3192995 1.4276267 1.5198819 1.5598739 1.5876666 1.6008386 1.6164123 1.6749171 1.6997503 1.7431629 1.8168434 1.8727442 1.8817751 1.9151237 1.9643676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.58000 1.00000 6739 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851154 -3.3842581 -3.3808141 -3.3799685 -3.3762681 -3.3760837 -2.0033595 -2.0033111 -2.0031721 -2.0031647 -2.0029920 -2.0029272 -2.0023252 -2.0022927 -2.0021573 -2.0020783 -1.4537706 -0.4181664 -0.3831221 -0.3712189 -0.2232180 -0.2013331 0.2228501 0.2240609 0.3235304 0.3249752 0.3438212 0.3553478 0.4020870 0.4021761 0.4266677 0.4552869 0.4699167 0.4716891 0.5252046 0.5416888 0.5902835 0.6052412 0.7855384 0.8730746 0.9291984 0.9430052 0.9501918 1.0342116 1.0692636 1.0886307 1.1089585 1.1338772 1.1581651 1.1874637 1.1954720 1.2084211 1.2090213 1.2858939 1.2898888 1.3008167 1.3274661 1.4274546 1.5261597 1.5620916 1.5878362 1.5991680 1.6281382 1.6737004 1.7205352 1.7553485 1.8191288 1.8625058 1.8772936 1.8913773 1.9586596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.60000 1.00000 6740 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852659 -3.3842735 -3.3808012 -3.3798225 -3.3762822 -3.3760704 -2.0033655 -2.0033421 -2.0031760 -2.0031736 -2.0029779 -2.0029319 -2.0023236 -2.0022968 -2.0021793 -2.0020808 -1.4536454 -0.4146561 -0.3872148 -0.3713530 -0.2228653 -0.2008595 0.2207977 0.2289344 0.3213477 0.3224911 0.3454974 0.3552382 0.4012961 0.4015596 0.4247541 0.4566499 0.4708654 0.4738331 0.5235685 0.5322190 0.5828681 0.6027567 0.7966183 0.8742606 0.9422888 0.9471496 0.9558814 1.0256958 1.0706633 1.0928291 1.0951509 1.1412683 1.1533815 1.1919168 1.1943978 1.2060464 1.2104490 1.2765512 1.2922841 1.3088593 1.3376267 1.4190882 1.5221395 1.5705339 1.5892161 1.5987938 1.6492652 1.6679967 1.7426703 1.7649699 1.8185162 1.8516056 1.8743599 1.8751306 1.9560544 1.9991486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 631.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.223 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.30000 0.62000 1.00000 6741 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853744 -3.3842849 -3.3807911 -3.3797182 -3.3762921 -3.3760587 -2.0033586 -2.0033279 -2.0031694 -2.0031561 -2.0029932 -2.0029427 -2.0023598 -2.0023046 -2.0021806 -2.0020776 -1.4535549 -0.4110406 -0.3912313 -0.3714771 -0.2225610 -0.2005936 0.2193626 0.2333096 0.3178354 0.3217037 0.3468219 0.3550786 0.4007446 0.4012130 0.4232371 0.4580458 0.4716273 0.4752355 0.5230056 0.5247911 0.5768366 0.6009871 0.8063967 0.8738974 0.9445683 0.9518327 0.9734955 1.0200928 1.0589260 1.0907480 1.0909693 1.1460335 1.1530939 1.1904843 1.1956714 1.2052588 1.2152348 1.2688210 1.2943496 1.3177050 1.3484496 1.4072247 1.5138939 1.5806496 1.5905690 1.5990091 1.6606644 1.6771732 1.7586811 1.7735253 1.8076207 1.8359082 1.8761015 1.8786638 1.9525688 1.9784316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 863.169 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.32000 0.64000 1.00000 6742 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854414 -3.3842917 -3.3807853 -3.3796529 -3.3762980 -3.3760526 -2.0033524 -2.0033290 -2.0031735 -2.0031579 -2.0029934 -2.0029440 -2.0023631 -2.0022875 -2.0021814 -2.0020752 -1.4535002 -0.4077180 -0.3947877 -0.3715635 -0.2223570 -0.2004648 0.2185148 0.2364159 0.3152376 0.3212135 0.3476649 0.3549527 0.4004445 0.4010209 0.4222405 0.4591338 0.4721356 0.4760059 0.5199738 0.5230409 0.5728299 0.5999243 0.8133783 0.8728033 0.9446147 0.9553116 0.9941663 1.0178226 1.0390747 1.0862044 1.0918805 1.1484903 1.1563337 1.1859971 1.1967338 1.2055496 1.2201883 1.2633011 1.2954197 1.3255381 1.3570302 1.3966402 1.5064544 1.5885702 1.5916769 1.5990748 1.6576777 1.7005141 1.7678096 1.7832913 1.7893831 1.8190424 1.8867006 1.8906313 1.9470461 1.9567884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.34000 0.66000 1.00000 6743 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854636 -3.3842940 -3.3807833 -3.3796320 -3.3763006 -3.3760505 -2.0033640 -2.0033291 -2.0031840 -2.0031600 -2.0029953 -2.0029458 -2.0023650 -2.0022888 -2.0021855 -2.0020770 -1.4534819 -0.4060508 -0.3965318 -0.3715943 -0.2222853 -0.2004272 0.2182338 0.2375512 0.3142713 0.3210469 0.3479541 0.3549037 0.4003482 0.4009609 0.4218917 0.4595481 0.4723202 0.4762286 0.5182918 0.5231357 0.5714159 0.5995680 0.8159673 0.8722143 0.9445541 0.9565380 1.0113766 1.0174536 1.0218549 1.0837352 1.0925822 1.1494452 1.1582631 1.1835793 1.1967678 1.2059081 1.2221495 1.2612018 1.2956961 1.3289554 1.3603709 1.3921467 1.5034670 1.5912437 1.5926409 1.5987489 1.6564534 1.7119294 1.7741698 1.7758878 1.7909546 1.8083311 1.8907632 1.9014388 1.9437962 1.9443841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.36000 0.36000 0.36000 6744 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854944 -3.3845816 -3.3805071 -3.3796089 -3.3762736 -3.3760770 -2.0033923 -2.0033694 -2.0031941 -2.0031835 -2.0029783 -2.0029495 -2.0023646 -2.0023098 -2.0021723 -2.0020818 -1.4530122 -0.4076918 -0.3986025 -0.3680969 -0.2191410 -0.2000707 0.2007974 0.2114746 0.3214167 0.3408783 0.3447875 0.3733326 0.3924497 0.4135048 0.4185138 0.4406648 0.4607669 0.4766060 0.5299980 0.5577886 0.5667946 0.6017441 0.8300467 0.8396684 0.8766299 0.8983293 0.9502893 0.9797234 1.1160916 1.1516708 1.1542058 1.1734440 1.1994597 1.2025038 1.2060497 1.2236100 1.2419518 1.2796475 1.3144921 1.3583475 1.3624841 1.3736280 1.4011199 1.4854631 1.4878125 1.6208175 1.7009053 1.7637576 1.7791151 1.8204108 1.8448503 1.8647258 1.9152852 1.9366055 1.9675251 1.9881192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.38000 0.38000 0.36000 6745 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855226 -3.3848406 -3.3802591 -3.3795875 -3.3762482 -3.3761006 -2.0034104 -2.0033771 -2.0031938 -2.0031836 -2.0029742 -2.0029486 -2.0023960 -2.0023530 -2.0021881 -2.0021027 -1.4525869 -0.4078456 -0.4007126 -0.3666669 -0.2164431 -0.2001084 0.1989185 0.2046006 0.3223449 0.3399051 0.3465725 0.3802254 0.3928070 0.4101344 0.4169552 0.4372620 0.4616234 0.4772034 0.5224977 0.5435387 0.5663550 0.5948170 0.8300738 0.8399919 0.8788267 0.9124268 0.9653361 0.9838886 1.1073571 1.1597026 1.1606601 1.1783141 1.2003339 1.2050821 1.2070317 1.2194602 1.2344236 1.2712469 1.3278544 1.3600130 1.3712839 1.3862933 1.4219504 1.4872984 1.5105805 1.6193966 1.6931052 1.7676232 1.7977936 1.8141647 1.8145307 1.8718577 1.9119797 1.9142720 1.9586143 1.9799363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.40000 0.40000 0.36000 6746 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855466 -3.3850667 -3.3800410 -3.3795687 -3.3762258 -3.3761211 -2.0034146 -2.0033830 -2.0031902 -2.0031815 -2.0029645 -2.0029263 -2.0023978 -2.0023547 -2.0021844 -2.0020979 -1.4522159 -0.4078152 -0.4025442 -0.3655118 -0.2145539 -0.1997051 0.1976287 0.1987132 0.3221913 0.3390390 0.3480494 0.3872712 0.3931867 0.4072545 0.4158248 0.4350148 0.4632414 0.4777490 0.5151573 0.5295494 0.5660067 0.5879044 0.8290714 0.8430901 0.8795072 0.9291435 0.9823558 0.9848124 1.0990469 1.1659048 1.1683527 1.1823445 1.1934131 1.2069875 1.2090745 1.2177613 1.2275974 1.2603761 1.3414347 1.3610784 1.3695233 1.4103846 1.4450927 1.4894773 1.5367662 1.6208645 1.6852467 1.7709480 1.7718921 1.8061063 1.8261047 1.8728120 1.8923488 1.9037224 1.9529477 1.9849965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.36000 6747 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855675 -3.3852554 -3.3798598 -3.3795524 -3.3762065 -3.3761388 -2.0034389 -2.0033896 -2.0031929 -2.0031802 -2.0029464 -2.0029209 -2.0024057 -2.0023815 -2.0021817 -2.0020960 -1.4519047 -0.4076681 -0.4040744 -0.3646116 -0.2134942 -0.1988641 0.1938474 0.1968083 0.3215685 0.3380876 0.3492175 0.3922912 0.3952366 0.4048715 0.4149265 0.4344728 0.4656106 0.4782229 0.5080551 0.5158360 0.5657219 0.5815676 0.8276958 0.8491588 0.8794320 0.9427697 0.9858632 1.0003716 1.0938262 1.1671267 1.1745410 1.1838142 1.1855897 1.2052359 1.2117474 1.2176849 1.2227134 1.2481682 1.3541572 1.3620676 1.3699335 1.4290914 1.4699674 1.4958607 1.5649184 1.6224635 1.6780744 1.7370124 1.7732240 1.7951248 1.8355823 1.8716542 1.8751327 1.8963729 1.9526653 1.9987636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1333.390 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.44000 0.36000 6748 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854060 -3.3797131 -3.3795399 -3.3761905 -3.3761522 -2.0033954 -2.0033925 -2.0031757 -2.0031718 -2.0029384 -2.0029161 -2.0023957 -2.0023720 -2.0021809 -2.0020771 -1.4516578 -0.4074699 -0.4052843 -0.3639431 -0.2130745 -0.1977913 0.1900352 0.1963312 0.3209425 0.3369942 0.3500859 0.3932276 0.4001233 0.4030231 0.4142106 0.4364092 0.4686967 0.4786104 0.5012829 0.5024875 0.5655042 0.5762821 0.8263152 0.8578416 0.8790667 0.9445879 0.9953576 1.0184841 1.0908399 1.1581423 1.1791357 1.1836998 1.1846571 1.2017070 1.2142455 1.2182446 1.2200486 1.2372579 1.3602085 1.3630202 1.3784924 1.4379575 1.4962622 1.5101775 1.5935425 1.6225534 1.6714716 1.7028264 1.7724563 1.7863913 1.8219818 1.8525874 1.8862426 1.9005050 1.9583547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.36000 6749 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855951 -3.3855153 -3.3796082 -3.3795305 -3.3761794 -3.3761617 -2.0033945 -2.0033912 -2.0031784 -2.0031658 -2.0029122 -2.0028801 -2.0024197 -2.0023701 -2.0021853 -2.0020591 -1.4514789 -0.4072801 -0.4061590 -0.3634844 -0.2130092 -0.1967834 0.1872952 0.1960809 0.3205267 0.3359046 0.3506811 0.3936952 0.4016887 0.4034181 0.4137284 0.4412632 0.4724016 0.4788940 0.4897826 0.4949413 0.5653499 0.5723675 0.8251944 0.8682727 0.8786662 0.9361010 1.0122376 1.0355999 1.0875473 1.1443762 1.1795265 1.1828973 1.1867737 1.1975363 1.2161631 1.2186682 1.2186804 1.2293959 1.3606808 1.3638897 1.3927319 1.4376416 1.5230612 1.5291829 1.6199713 1.6211691 1.6642384 1.6710936 1.7644842 1.7877428 1.7999085 1.8350501 1.8871414 1.9238051 1.9693515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2551.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 729.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.36000 6750 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856019 -3.3855821 -3.3795425 -3.3795246 -3.3761732 -3.3761669 -2.0033950 -2.0033781 -2.0031660 -2.0031659 -2.0028796 -2.0028727 -2.0024116 -2.0023527 -2.0021719 -2.0020473 -1.4513705 -0.4071454 -0.4066878 -0.3632173 -0.2130625 -0.1960840 0.1856471 0.1959674 0.3203346 0.3350798 0.3510265 0.3940145 0.4009000 0.4048916 0.4134831 0.4480802 0.4764655 0.4786264 0.4790664 0.4893116 0.5652628 0.5699843 0.8244773 0.8783778 0.8786548 0.9252731 1.0285842 1.0494051 1.0825499 1.1320371 1.1774653 1.1834040 1.1885131 1.1946522 1.2171433 1.2178407 1.2187278 1.2258424 1.3605030 1.3645146 1.4067207 1.4319962 1.5462022 1.5480493 1.6193963 1.6319387 1.6527163 1.6568730 1.7572830 1.7799873 1.7952083 1.8193920 1.8867305 1.9494183 1.9838506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 672 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3371.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1896.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 709.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 801.562 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.36000 6751 MATRIX SIZE 672 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856045 -3.3856043 -3.3795216 -3.3795207 -3.3761708 -3.3761690 -2.0033820 -2.0033794 -2.0031660 -2.0031659 -2.0028796 -2.0028716 -2.0024040 -2.0023416 -2.0021673 -2.0020443 -1.4513342 -0.4070972 -0.4068647 -0.3631296 -0.2130953 -0.1958355 0.1850961 0.1959374 0.3202867 0.3347699 0.3511386 0.3941321 0.4006348 0.4052731 0.4134139 0.4524146 0.4729297 0.4791254 0.4791333 0.4861211 0.5652316 0.5691881 0.8242316 0.8782737 0.8839662 0.9196222 1.0361641 1.0551773 1.0791805 1.1266756 1.1766281 1.1828749 1.1894759 1.1938094 1.2175131 1.2176581 1.2186228 1.2250104 1.3604077 1.3647210 1.4153842 1.4260696 1.5533013 1.5612039 1.6185217 1.6225888 1.6533517 1.6571047 1.7547259 1.7713309 1.8055255 1.8062663 1.8865094 1.9641616 1.9941458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 792.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.534 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.36000 6752 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849964 -3.3799917 -3.3799917 -3.3767348 -3.3756562 -2.0032382 -2.0032382 -2.0031895 -2.0031544 -2.0031544 -2.0031211 -2.0022957 -2.0022259 -2.0021818 -2.0021306 -1.4607922 -0.4082450 -0.3577321 -0.3577321 -0.3007537 -0.1862608 0.2069640 0.2922400 0.3088770 0.3088770 0.3516574 0.3806021 0.3806021 0.4550297 0.4596714 0.4968844 0.5211973 0.5211973 0.5407253 0.6275184 0.6550141 0.7193255 0.7193255 0.8009072 0.8762647 0.8824803 0.9458388 0.9653693 0.9653693 0.9777633 1.0817656 1.1100892 1.1100892 1.1676277 1.1853607 1.1853607 1.1889599 1.2257490 1.2542637 1.2542637 1.3131482 1.4146728 1.4428691 1.4428691 1.5590313 1.5851618 1.5867915 1.6023570 1.6023570 1.6800956 1.7973042 1.9090368 1.9090368 1.9743446 1.9822651 1.9890528 1.9890528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.38000 0.36000 0.38000 6753 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855031 -3.3847139 -3.3803796 -3.3796032 -3.3762599 -3.3760896 -2.0033945 -2.0033731 -2.0031925 -2.0031823 -2.0029761 -2.0029394 -2.0023909 -2.0023106 -2.0021851 -2.0020896 -1.4527991 -0.4081666 -0.3992683 -0.3673952 -0.2175652 -0.2003662 0.2002039 0.2086458 0.3219446 0.3402074 0.3450992 0.3763048 0.3927798 0.4118371 0.4174248 0.4398205 0.4610555 0.4768877 0.5252594 0.5488352 0.5675374 0.5981876 0.8329109 0.8383887 0.8783676 0.9071592 0.9587242 0.9833690 1.1100275 1.1499280 1.1598511 1.1758089 1.1986606 1.2026257 1.2068169 1.2191489 1.2408460 1.2739758 1.3177187 1.3556414 1.3710786 1.3824494 1.4129857 1.4893174 1.5012535 1.6239909 1.6941957 1.7638497 1.7911402 1.8147827 1.8282280 1.8647850 1.9081184 1.9285067 1.9635032 1.9821559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.38000 0.38000 6754 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855295 -3.3849573 -3.3801464 -3.3795831 -3.3762361 -3.3761118 -2.0034118 -2.0033802 -2.0031923 -2.0031823 -2.0029691 -2.0029376 -2.0023972 -2.0023532 -2.0021863 -2.0020999 -1.4524010 -0.4082190 -0.4012480 -0.3660963 -0.2152078 -0.2002503 0.1984161 0.2023017 0.3222708 0.3396641 0.3465582 0.3832454 0.3930216 0.4088029 0.4161893 0.4369620 0.4622853 0.4774495 0.5178246 0.5353478 0.5669104 0.5912304 0.8325050 0.8394129 0.8808813 0.9218039 0.9739863 0.9856293 1.1016680 1.1580174 1.1668763 1.1799940 1.1964541 1.2043775 1.2079355 1.2159378 1.2337157 1.2650825 1.3308782 1.3584104 1.3770986 1.3975861 1.4348351 1.4897035 1.5253114 1.6245949 1.6872909 1.7664081 1.7873551 1.8111664 1.8165174 1.8689384 1.8992908 1.9105478 1.9585273 1.9785355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 628.456 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.866 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 0.42000 0.40000 0.38000 6755 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855521 -3.3851658 -3.3799467 -3.3795649 -3.3762152 -3.3761310 -2.0034366 -2.0033807 -2.0031960 -2.0031813 -2.0029654 -2.0029285 -2.0024041 -2.0023565 -2.0021839 -2.0020962 -1.4520600 -0.4081137 -0.4029438 -0.3650654 -0.2137335 -0.1996235 0.1967060 0.1973878 0.3218465 0.3390613 0.3477640 0.3898418 0.3935730 0.4062416 0.4152809 0.4354873 0.4642596 0.4779457 0.5105654 0.5220646 0.5665000 0.5845435 0.8313041 0.8433913 0.8818511 0.9364822 0.9848412 0.9919593 1.0960958 1.1645938 1.1715036 1.1822483 1.1895031 1.2041106 1.2104966 1.2147381 1.2277338 1.2541318 1.3444097 1.3604491 1.3761989 1.4179493 1.4588279 1.4921787 1.5522681 1.6263568 1.6805520 1.7512921 1.7720697 1.8010178 1.8315537 1.8709496 1.8824834 1.8978939 1.9542177 1.9893322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.42000 0.38000 6756 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855705 -3.3853349 -3.3797812 -3.3795502 -3.3761968 -3.3761463 -2.0033934 -2.0033836 -2.0031760 -2.0031712 -2.0029258 -2.0029167 -2.0023947 -2.0023598 -2.0021780 -2.0020707 -1.4517811 -0.4079126 -0.4043395 -0.3642796 -0.2130587 -0.1985915 0.1925696 0.1963388 0.3212278 0.3382694 0.3486995 0.3928319 0.3970126 0.4042158 0.4145477 0.4360254 0.4669743 0.4783431 0.5034422 0.5092505 0.5662027 0.5786638 0.8298952 0.8502390 0.8820327 0.9430836 0.9905000 1.0091674 1.0936555 1.1623167 1.1748983 1.1827736 1.1868298 1.2027022 1.2121294 1.2152250 1.2240599 1.2430799 1.3551407 1.3658698 1.3753873 1.4313463 1.4840670 1.5016160 1.5805457 1.6270732 1.6742908 1.7185607 1.7723660 1.7906435 1.8288415 1.8642321 1.8800580 1.8942663 1.9554782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.38000 6757 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854654 -3.3796566 -3.3795392 -3.3761838 -3.3761579 -2.0033988 -2.0033867 -2.0031787 -2.0031678 -2.0029132 -2.0029035 -2.0024145 -2.0023658 -2.0021811 -2.0020658 -1.4515683 -0.4076691 -0.4054291 -0.3637160 -0.2128992 -0.1974571 0.1893161 0.1957697 0.3207310 0.3373429 0.3493714 0.3934400 0.4009678 0.4029645 0.4139756 0.4391936 0.4703424 0.4785837 0.4951605 0.4984830 0.5659857 0.5739945 0.8286238 0.8593340 0.8819118 0.9376560 1.0050318 1.0262540 1.0918978 1.1502927 1.1781633 1.1827704 1.1869280 1.1992342 1.2126789 1.2164122 1.2217849 1.2335887 1.3580307 1.3728253 1.3810074 1.4348127 1.5093374 1.5189520 1.6079135 1.6264585 1.6670214 1.6867312 1.7682251 1.7869349 1.8103575 1.8463003 1.8825159 1.9117209 1.9627570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.38000 6758 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855935 -3.3855539 -3.3795712 -3.3795324 -3.3761754 -3.3761651 -2.0033974 -2.0033967 -2.0031669 -2.0031661 -2.0028968 -2.0028775 -2.0024222 -2.0023691 -2.0021790 -2.0020522 -1.4514247 -0.4074137 -0.4062222 -0.3633535 -0.2129580 -0.1965291 0.1871343 0.1954361 0.3204516 0.3364971 0.3498040 0.3938360 0.4012604 0.4040770 0.4136187 0.4448579 0.4742207 0.4783485 0.4847644 0.4917427 0.5658495 0.5707944 0.8276966 0.8694225 0.8818233 0.9269519 1.0223231 1.0412786 1.0886073 1.1374500 1.1786881 1.1824673 1.1876200 1.1958599 1.2133368 1.2170626 1.2199804 1.2281750 1.3587316 1.3730459 1.3951751 1.4311580 1.5330533 1.5389989 1.6226568 1.6329786 1.6554795 1.6623321 1.7612684 1.7888622 1.7920567 1.8296682 1.8816636 1.9367165 1.9749395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1701.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 756.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.780 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.38000 6759 MATRIX SIZE 674 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855984 -3.3855981 -3.3795286 -3.3795269 -3.3761710 -3.3761690 -2.0033979 -2.0033797 -2.0031663 -2.0031661 -2.0028796 -2.0028728 -2.0024133 -2.0023538 -2.0021722 -2.0020475 -1.4513523 -0.4071437 -0.4067524 -0.3631764 -0.2130347 -0.1960157 0.1860404 0.1952831 0.3203461 0.3359871 0.3500147 0.3940597 0.4008349 0.4049417 0.4134654 0.4508163 0.4742809 0.4782718 0.4801345 0.4867236 0.5657836 0.5691776 0.8272121 0.8771723 0.8822786 0.9177598 1.0351211 1.0509548 1.0841603 1.1287560 1.1782946 1.1816029 1.1886211 1.1942722 1.2137596 1.2175057 1.2187510 1.2263910 1.3589320 1.3730081 1.4078353 1.4238586 1.5491698 1.5552690 1.6228501 1.6289229 1.6534105 1.6549371 1.7578542 1.7730088 1.8011870 1.8149940 1.8811985 1.9577587 1.9892141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 883.262 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.38000 6760 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849918 -3.3849915 -3.3799974 -3.3799969 -3.3767336 -3.3756572 -2.0032412 -2.0032404 -2.0032255 -2.0031542 -2.0031536 -2.0031403 -2.0023005 -2.0022510 -2.0022252 -2.0021582 -1.4607724 -0.4087138 -0.3582559 -0.3577038 -0.2988624 -0.1873633 0.2083382 0.2915429 0.3086018 0.3086377 0.3518114 0.3803399 0.3807199 0.4547784 0.4604291 0.4967359 0.5207557 0.5209427 0.5416381 0.6282548 0.6498882 0.7183091 0.7184109 0.8021709 0.8776515 0.8839763 0.9490096 0.9635618 0.9679922 0.9799570 1.0780738 1.1072902 1.1073833 1.1668959 1.1821689 1.1858473 1.1907023 1.2282280 1.2555326 1.2557448 1.3160586 1.4097153 1.4441665 1.4458877 1.5585298 1.5880323 1.5917768 1.6038322 1.6051329 1.6843027 1.7921198 1.8974322 1.9009225 1.9651934 1.9810071 1.9820121 1.9877114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.36000 0.40000 6761 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854998 -3.3848376 -3.3802612 -3.3796081 -3.3762459 -3.3761026 -2.0034059 -2.0033767 -2.0031950 -2.0031810 -2.0029755 -2.0029395 -2.0023929 -2.0023411 -2.0021846 -2.0020993 -1.4526125 -0.4091917 -0.3992085 -0.3667738 -0.2160155 -0.2008368 0.1997302 0.2062955 0.3222159 0.3393269 0.3455828 0.3791198 0.3930572 0.4101065 0.4168058 0.4394583 0.4616020 0.4770756 0.5205038 0.5404897 0.5688522 0.5947069 0.8349530 0.8374029 0.8797520 0.9172942 0.9671521 0.9864951 1.1037718 1.1470376 1.1656681 1.1771843 1.1933178 1.2027508 1.2064246 1.2168959 1.2418148 1.2686878 1.3201383 1.3506386 1.3728274 1.3986833 1.4273887 1.4922658 1.5162809 1.6277745 1.6877306 1.7606210 1.7941155 1.8063857 1.8202978 1.8632251 1.8979401 1.9240232 1.9655041 1.9785595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.42000 0.38000 0.40000 6762 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855247 -3.3850641 -3.3800434 -3.3795892 -3.3762231 -3.3761234 -2.0034056 -2.0033771 -2.0031920 -2.0031781 -2.0029650 -2.0029371 -2.0023997 -2.0023425 -2.0021849 -2.0020877 -1.4522446 -0.4090965 -0.4011101 -0.3656128 -0.2140485 -0.2005220 0.1979204 0.2005896 0.3221091 0.3392807 0.3466138 0.3858763 0.3932365 0.4074971 0.4157398 0.4372405 0.4632402 0.4775633 0.5130810 0.5280155 0.5680229 0.5878385 0.8342069 0.8391976 0.8835011 0.9301359 0.9811411 0.9881987 1.0982356 1.1558208 1.1706939 1.1790794 1.1921440 1.1995716 1.2097917 1.2151255 1.2352083 1.2596782 1.3334266 1.3542852 1.3824890 1.4084296 1.4498805 1.4919531 1.5417025 1.6292866 1.6824822 1.7557597 1.7733249 1.8078451 1.8235072 1.8671185 1.8863544 1.9089352 1.9608580 1.9825342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.073 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.40000 6763 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852531 -3.3798608 -3.3795732 -3.3762037 -3.3761407 -2.0034100 -2.0033815 -2.0031844 -2.0031752 -2.0029418 -2.0029208 -2.0023990 -2.0023634 -2.0021808 -2.0020805 -1.4519361 -0.4088442 -0.4027507 -0.3647098 -0.2130156 -0.1996483 0.1953636 0.1970790 0.3215649 0.3390088 0.3474543 0.3915351 0.3942107 0.4053417 0.4149502 0.4366136 0.4655926 0.4779322 0.5057443 0.5159212 0.5674970 0.5814722 0.8328607 0.8440210 0.8853470 0.9395833 0.9871591 1.0002662 1.0961370 1.1614182 1.1699437 1.1798362 1.1894694 1.1999231 1.2117547 1.2139311 1.2298989 1.2492812 1.3462219 1.3584856 1.3843625 1.4216041 1.4740346 1.4955425 1.5692974 1.6305024 1.6769074 1.7303016 1.7690641 1.7969064 1.8304511 1.8713077 1.8749275 1.8981664 1.9546818 1.9986293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.40000 6764 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855611 -3.3854034 -3.3797145 -3.3795610 -3.3761883 -3.3761549 -2.0033946 -2.0033856 -2.0031755 -2.0031679 -2.0029131 -2.0029067 -2.0023913 -2.0023699 -2.0021849 -2.0020741 -1.4516913 -0.4084810 -0.4041302 -0.3640408 -0.2126962 -0.1984604 0.1917874 0.1959867 0.3210129 0.3384690 0.3480931 0.3930910 0.3981123 0.4038207 0.4143125 0.4381542 0.4686150 0.4780969 0.4981806 0.5048736 0.5671325 0.5760994 0.8314929 0.8514515 0.8861419 0.9383439 0.9974396 1.0163911 1.0958507 1.1539578 1.1728268 1.1812986 1.1890256 1.1994162 1.2105213 1.2154453 1.2259359 1.2392800 1.3531046 1.3688490 1.3838350 1.4292691 1.4974536 1.5075964 1.5970252 1.6304809 1.6699820 1.7010864 1.7674806 1.7894396 1.8203624 1.8559122 1.8804782 1.9035903 1.9554932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.40000 6765 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855729 -3.3855132 -3.3796101 -3.3795518 -3.3761775 -3.3761645 -2.0033981 -2.0033922 -2.0031745 -2.0031641 -2.0029066 -2.0028975 -2.0024187 -2.0023730 -2.0021867 -2.0020699 -1.4515139 -0.4080377 -0.4052626 -0.3635825 -0.2127377 -0.1973291 0.1891227 0.1953403 0.3206386 0.3378079 0.3485373 0.3935658 0.4005548 0.4035870 0.4138471 0.4421372 0.4721414 0.4777755 0.4899214 0.4961280 0.5668943 0.5720746 0.8303819 0.8606009 0.8865546 0.9289948 1.0135482 1.0312658 1.0945587 1.1423886 1.1759185 1.1820664 1.1882460 1.1971222 1.2097440 1.2164665 1.2228772 1.2320719 1.3551490 1.3828415 1.3835047 1.4290040 1.5177524 1.5272670 1.6197173 1.6328728 1.6592188 1.6751743 1.7637459 1.7896952 1.8011456 1.8397303 1.8793104 1.9244956 1.9628653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.911 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 755.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.980 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.40000 6766 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855800 -3.3855798 -3.3795462 -3.3795452 -3.3761712 -3.3761702 -2.0033987 -2.0033879 -2.0031673 -2.0031663 -2.0028967 -2.0028770 -2.0024192 -2.0023631 -2.0021851 -2.0020551 -1.4514065 -0.4075215 -0.4061760 -0.3633157 -0.2128642 -0.1965432 0.1875111 0.1949747 0.3204562 0.3372668 0.3487999 0.3938685 0.4006380 0.4045341 0.4135883 0.4476071 0.4743722 0.4771057 0.4835857 0.4897912 0.5667683 0.5695999 0.8296727 0.8695003 0.8871235 0.9182015 1.0289214 1.0423027 1.0907351 1.1334290 1.1773475 1.1819186 1.1877499 1.1950976 1.2097521 1.2170981 1.2200715 1.2291516 1.3559617 1.3822829 1.3977151 1.4231913 1.5355839 1.5446508 1.6250522 1.6421862 1.6494585 1.6581193 1.7616340 1.7814628 1.7960027 1.8247968 1.8782330 1.9451723 1.9758607 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1618.668 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 719.408 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.578 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.40000 6767 MATRIX SIZE 675 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855821 -3.3795442 -3.3795230 -3.3761721 -3.3761690 -2.0033991 -2.0033802 -2.0031664 -2.0031663 -2.0028798 -2.0028729 -2.0024135 -2.0023549 -2.0021786 -2.0020525 -1.4513705 -0.4069394 -0.4068874 -0.3632282 -0.2129222 -0.1962643 0.1869726 0.1948560 0.3204070 0.3370582 0.3488868 0.3939787 0.4005100 0.4049214 0.4135108 0.4508203 0.4721232 0.4790712 0.4820850 0.4865494 0.5667342 0.5687636 0.8294301 0.8736678 0.8877689 0.9127649 1.0360311 1.0463750 1.0879440 1.1300493 1.1790796 1.1798531 1.1881895 1.1944218 1.2098024 1.2173478 1.2190099 1.2284912 1.3562009 1.3820950 1.4068259 1.4168948 1.5442966 1.5511949 1.6268734 1.6335188 1.6514456 1.6571230 1.7637224 1.7702121 1.8020509 1.8159944 1.8779359 1.9542960 1.9879341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.697 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.40000 6768 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849779 -3.3849764 -3.3800131 -3.3800112 -3.3767296 -3.3756601 -2.0032452 -2.0032400 -2.0032318 -2.0031473 -2.0031436 -2.0031187 -2.0022780 -2.0022541 -2.0022043 -2.0021642 -1.4607148 -0.4089583 -0.3597545 -0.3576203 -0.2961534 -0.1885866 0.2102811 0.2905672 0.3083584 0.3084253 0.3522791 0.3790592 0.3805781 0.4545856 0.4614115 0.4963104 0.5189130 0.5194240 0.5441076 0.6287310 0.6449299 0.7167284 0.7170291 0.8055110 0.8761100 0.8880067 0.9518447 0.9586307 0.9736696 0.9846045 1.0744984 1.1047449 1.1052805 1.1657153 1.1773677 1.1871903 1.1933544 1.2308971 1.2572843 1.2582143 1.3192648 1.4046292 1.4413052 1.4471598 1.5577439 1.5953368 1.6000899 1.6066881 1.6115739 1.6904880 1.7864453 1.8813187 1.8921174 1.9562908 1.9721843 1.9754735 1.9983894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 700.579 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.848 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.02000 0.98000 0.40000 6769 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849747 -3.3800139 -3.3799901 -3.3767325 -3.3756581 -2.0032428 -2.0032406 -2.0032340 -2.0031530 -2.0031521 -2.0031108 -2.0022829 -2.0022408 -2.0021999 -2.0021572 -1.4607527 -0.4091837 -0.3584908 -0.3579436 -0.2969533 -0.1884999 0.2097384 0.2907985 0.3082461 0.3085150 0.3519688 0.3799199 0.3809903 0.4545335 0.4612318 0.4966018 0.5198576 0.5212300 0.5424671 0.6290575 0.6447790 0.7167742 0.7180511 0.8032697 0.8791164 0.8854311 0.9522202 0.9651439 0.9659632 0.9833482 1.0746393 1.1026023 1.1069907 1.1665306 1.1819289 1.1851306 1.1918253 1.2305971 1.2568429 1.2577491 1.3190476 1.4052948 1.4438221 1.4510022 1.5582089 1.5881872 1.5991029 1.6047556 1.6093124 1.6887699 1.7873473 1.8860691 1.8937213 1.9561323 1.9724509 1.9762177 1.9917606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.36000 0.42000 6770 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854849 -3.3849525 -3.3801505 -3.3796253 -3.3762315 -3.3761170 -2.0034027 -2.0033811 -2.0031951 -2.0031748 -2.0029683 -2.0029387 -2.0023846 -2.0023522 -2.0021910 -2.0020953 -1.4524554 -0.4103760 -0.3988124 -0.3662457 -0.2145227 -0.2014523 0.1993294 0.2044435 0.3223112 0.3384140 0.3461061 0.3816498 0.3932663 0.4084878 0.4164569 0.4395335 0.4624944 0.4770936 0.5157418 0.5333774 0.5704345 0.5913733 0.8359383 0.8369444 0.8815054 0.9273717 0.9748859 0.9887233 1.0996584 1.1448139 1.1684141 1.1755886 1.1886990 1.1986378 1.2083728 1.2168485 1.2436097 1.2641451 1.3223026 1.3461754 1.3735292 1.4140426 1.4420467 1.4947523 1.5330289 1.6311009 1.6828515 1.7530762 1.7741215 1.8136381 1.8156755 1.8630921 1.8875672 1.9222179 1.9732719 1.9765128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.38000 0.42000 6771 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855072 -3.3851604 -3.3799501 -3.3796076 -3.3762105 -3.3761359 -2.0034023 -2.0033743 -2.0031835 -2.0031723 -2.0029418 -2.0029273 -2.0023855 -2.0023604 -2.0021886 -2.0020885 -1.4521202 -0.4100511 -0.4007268 -0.3652268 -0.2130093 -0.2008784 0.1973242 0.1995479 0.3219349 0.3388236 0.3467043 0.3879893 0.3934458 0.4063236 0.4154804 0.4379805 0.4645538 0.4774304 0.5082918 0.5221639 0.5694737 0.5846899 0.8351235 0.8393371 0.8868399 0.9362154 0.9850569 0.9929216 1.0980632 1.1537107 1.1683325 1.1753064 1.1904537 1.1964675 1.2116352 1.2151359 1.2371641 1.2552416 1.3355562 1.3510081 1.3856475 1.4179281 1.4645275 1.4942913 1.5596767 1.6323817 1.6792587 1.7364831 1.7642788 1.8040340 1.8253745 1.8690219 1.8778008 1.9091593 1.9596727 1.9936706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.42000 6772 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855256 -3.3853301 -3.3797847 -3.3795937 -3.3761927 -3.3761512 -2.0033922 -2.0033830 -2.0031775 -2.0031675 -2.0029206 -2.0029154 -2.0023907 -2.0023686 -2.0021869 -2.0020763 -1.4518460 -0.4095537 -0.4024206 -0.3644532 -0.2124303 -0.1997492 0.1944488 0.1969237 0.3213708 0.3389386 0.3471207 0.3923309 0.3949932 0.4046573 0.4147474 0.4381324 0.4672468 0.4775420 0.5009101 0.5116293 0.5688444 0.5787098 0.8337315 0.8448658 0.8899012 0.9383891 0.9910062 1.0069018 1.0990298 1.1547944 1.1657129 1.1775806 1.1912869 1.1969877 1.2120343 1.2145767 1.2317887 1.2455866 1.3461574 1.3584395 1.3911990 1.4228153 1.4877649 1.4987116 1.5873211 1.6325118 1.6735736 1.7118001 1.7625572 1.7948115 1.8254216 1.8625397 1.8798988 1.9038121 1.9518379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 842.190 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.42000 0.42000 6773 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855398 -3.3854607 -3.3796597 -3.3795826 -3.3761800 -3.3761629 -2.0033963 -2.0033922 -2.0031737 -2.0031656 -2.0029096 -2.0028998 -2.0024030 -2.0023725 -2.0021838 -2.0020703 -1.4516368 -0.4089203 -0.4039024 -0.3639000 -0.2124148 -0.1984610 0.1914832 0.1957695 0.3209070 0.3387540 0.3474095 0.3932214 0.3983629 0.4038164 0.4141759 0.4403613 0.4704026 0.4772276 0.4936730 0.5023553 0.5684230 0.5738907 0.8324735 0.8526326 0.8915980 0.9313514 1.0036182 1.0212000 1.0996703 1.1455011 1.1701094 1.1797599 1.1905704 1.1971764 1.2093460 1.2155911 1.2274536 1.2371680 1.3505856 1.3715607 1.3923257 1.4249462 1.5057031 1.5135014 1.6128301 1.6325651 1.6642139 1.6886422 1.7620949 1.7904383 1.8133179 1.8487425 1.8801052 1.9155754 1.9520461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.42000 6774 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855493 -3.3855489 -3.3795752 -3.3795750 -3.3761712 -3.3761705 -2.0033979 -2.0033914 -2.0031672 -2.0031631 -2.0029061 -2.0028972 -2.0024191 -2.0023735 -2.0021867 -2.0020670 -1.4514957 -0.4081741 -0.4051889 -0.3635450 -0.2125903 -0.1974049 0.1894181 0.1950873 0.3206297 0.3384379 0.3475997 0.3935892 0.3997612 0.4042018 0.4137958 0.4444113 0.4729431 0.4766277 0.4876898 0.4948423 0.5681704 0.5705390 0.8315592 0.8613425 0.8928571 0.9202923 1.0188379 1.0325969 1.0971494 1.1380103 1.1733374 1.1817915 1.1883513 1.1961276 1.2077034 1.2165177 1.2230059 1.2327002 1.3523830 1.3852816 1.3928357 1.4218621 1.5199617 1.5315957 1.6243525 1.6421942 1.6528519 1.6698574 1.7627554 1.7919694 1.7952021 1.8347043 1.8780818 1.9325351 1.9609639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 677 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 677 128 allocate hpanel 0.7 MB dimensions 677 128 allocate spanelus 0.7 MB dimensions 677 128 allocate slen 0.7 MB dimensions 677 128 allocate x2 0.7 MB dimensions 677 128 allocate legendre 8.6 MB dimensions 677 13 128 allocate al,bl (row) 0.2 MB dimensions 677 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 677 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2585.739 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1723.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 713.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.534 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.42000 6775 MATRIX SIZE 677 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855539 -3.3795714 -3.3795307 -3.3761744 -3.3761670 -2.0033987 -2.0033797 -2.0031671 -2.0031663 -2.0028969 -2.0028770 -2.0024172 -2.0023565 -2.0021840 -2.0020526 -1.4514246 -0.4073343 -0.4062903 -0.3633718 -0.2127284 -0.1968228 0.1883754 0.1947556 0.3205135 0.3382079 0.3476975 0.3937844 0.3998878 0.4048280 0.4136155 0.4483758 0.4714007 0.4784791 0.4850361 0.4895920 0.5680911 0.5687949 0.8310828 0.8680547 0.8943644 0.9109112 1.0308693 1.0380349 1.0929368 1.1345953 1.1758016 1.1816122 1.1873266 1.1950699 1.2071423 1.2169355 1.2201877 1.2312922 1.3531426 1.3898205 1.4009873 1.4146336 1.5319123 1.5411135 1.6252307 1.6443778 1.6515827 1.6616440 1.7668805 1.7779386 1.7969110 1.8237852 1.8770816 1.9423987 1.9776702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1214.530 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.42000 6776 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849546 -3.3849513 -3.3800388 -3.3800353 -3.3767246 -3.3756650 -2.0032527 -2.0032461 -2.0032246 -2.0031488 -2.0031447 -2.0030793 -2.0022764 -2.0022415 -2.0021927 -2.0021674 -1.4606200 -0.4089714 -0.3620821 -0.3574826 -0.2927957 -0.1898933 0.2127388 0.2892219 0.3082554 0.3082755 0.3530466 0.3767657 0.3801616 0.4544113 0.4626253 0.4956224 0.5162095 0.5167710 0.5475817 0.6278172 0.6414275 0.7149436 0.7152776 0.8103202 0.8721063 0.8944005 0.9525965 0.9544051 0.9812298 0.9892510 1.0717939 1.1025003 1.1041762 1.1646599 1.1721432 1.1886290 1.1951259 1.2336865 1.2593689 1.2612804 1.3226651 1.3998482 1.4353448 1.4465277 1.5566057 1.6059053 1.6072623 1.6133860 1.6210617 1.6982335 1.7806322 1.8645799 1.8830664 1.9481285 1.9629852 1.9697371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.42000 6777 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849482 -3.3800410 -3.3799928 -3.3767285 -3.3756610 -2.0032421 -2.0032380 -2.0032265 -2.0031431 -2.0031426 -2.0030967 -2.0022652 -2.0022485 -2.0021971 -2.0021527 -1.4606950 -0.4094241 -0.3598464 -0.3579647 -0.2942607 -0.1897417 0.2116903 0.2897533 0.3079732 0.3084105 0.3524271 0.3785456 0.3809248 0.4543618 0.4622448 0.4961870 0.5177627 0.5201422 0.5447277 0.6296089 0.6398886 0.7149080 0.7170664 0.8063261 0.8777154 0.8894186 0.9550001 0.9597337 0.9701290 0.9896941 1.0714673 1.0985596 1.1064208 1.1652671 1.1785038 1.1862994 1.1934688 1.2331611 1.2586115 1.2598720 1.3222443 1.4006707 1.4398989 1.4536669 1.5574123 1.5917505 1.6061773 1.6105458 1.6159616 1.6952782 1.7823972 1.8706304 1.8856794 1.9477174 1.9627272 1.9708722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.181 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.44000 0.36000 0.44000 6778 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854577 -3.3850566 -3.3800489 -3.3796533 -3.3762170 -3.3761307 -2.0033990 -2.0033824 -2.0031858 -2.0031716 -2.0029459 -2.0029301 -2.0023840 -2.0023487 -2.0021885 -2.0020876 -1.4523305 -0.4114510 -0.3983487 -0.3658221 -0.2131356 -0.2021612 0.1989646 0.2030989 0.3223112 0.3375783 0.3465888 0.3837747 0.3934237 0.4071066 0.4162535 0.4399280 0.4637877 0.4768412 0.5111209 0.5278461 0.5722041 0.5882547 0.8358803 0.8371157 0.8835815 0.9366373 0.9811267 0.9898019 1.0990345 1.1431740 1.1668319 1.1694590 1.1866809 1.1971455 1.2104649 1.2173185 1.2457207 1.2604409 1.3242849 1.3426728 1.3737049 1.4269409 1.4552369 1.4970530 1.5514213 1.6328419 1.6803800 1.7382246 1.7582049 1.8105374 1.8160741 1.8664327 1.8816500 1.9219718 1.9700599 1.9891227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.38000 0.44000 6779 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854782 -3.3852463 -3.3798663 -3.3796373 -3.3761980 -3.3761477 -2.0033980 -2.0033860 -2.0031921 -2.0031690 -2.0029284 -2.0029252 -2.0023801 -2.0023746 -2.0021878 -2.0020853 -1.4520299 -0.4108324 -0.4003508 -0.3649466 -0.2121502 -0.2012570 0.1966932 0.1990871 0.3217961 0.3383942 0.3467714 0.3894837 0.3936423 0.4054087 0.4153233 0.4389609 0.4662051 0.4769208 0.5038497 0.5180525 0.5711543 0.5818302 0.8354211 0.8397457 0.8904677 0.9396309 0.9869503 0.9980015 1.1011386 1.1508019 1.1604818 1.1716755 1.1908969 1.1957767 1.2128246 1.2151932 1.2391660 1.2516810 1.3368123 1.3490875 1.3872902 1.4251668 1.4767179 1.4965550 1.5786920 1.6326396 1.6773351 1.7179198 1.7552042 1.8010721 1.8227933 1.8657586 1.8807113 1.9121410 1.9551311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.44000 6780 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854941 -3.3853962 -3.3797200 -3.3796244 -3.3761821 -3.3761609 -2.0033823 -2.0033771 -2.0031702 -2.0031615 -2.0029163 -2.0029027 -2.0023742 -2.0023673 -2.0021800 -2.0020719 -1.4517914 -0.4100269 -0.4021715 -0.3643007 -0.2120094 -0.1998917 0.1939747 0.1968961 0.3212630 0.3389391 0.3467472 0.3926228 0.3954656 0.4043135 0.4146260 0.4396442 0.4690212 0.4766599 0.4970512 0.5090717 0.5704365 0.5763105 0.8340813 0.8458035 0.8948448 0.9348158 0.9945110 1.0113625 1.1036272 1.1465939 1.1626860 1.1753880 1.1932004 1.1955421 1.2118584 1.2150543 1.2334673 1.2432223 1.3447147 1.3599124 1.3964735 1.4226410 1.4978212 1.5005176 1.6052158 1.6308543 1.6702496 1.6989929 1.7562887 1.7943263 1.8204557 1.8562204 1.8827955 1.9129780 1.9465309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.42000 0.44000 6781 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855065 -3.3855059 -3.3796156 -3.3796151 -3.3761715 -3.3761708 -2.0034002 -2.0033880 -2.0031697 -2.0031626 -2.0029092 -2.0028993 -2.0024039 -2.0023732 -2.0021833 -2.0020669 -1.4516186 -0.4090698 -0.4038185 -0.3638602 -0.2122255 -0.1985800 0.1916234 0.1957167 0.3208809 0.3391917 0.3466487 0.3932378 0.3979176 0.4041559 0.4141066 0.4420250 0.4713636 0.4762860 0.4914678 0.5012257 0.5699007 0.5721643 0.8329849 0.8535873 0.8975669 0.9243624 1.0070682 1.0229577 1.1025556 1.1410242 1.1674931 1.1790195 1.1908867 1.1962971 1.2085149 1.2156735 1.2275963 1.2371766 1.3480084 1.3741492 1.4002107 1.4194825 1.5073869 1.5170804 1.6210580 1.6349535 1.6610864 1.6834292 1.7601456 1.7912698 1.8087548 1.8442211 1.8804982 1.9228219 1.9487008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 791.024 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.44000 6782 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855730 -3.3855135 -3.3796101 -3.3795509 -3.3761768 -3.3761651 -2.0033976 -2.0033871 -2.0031671 -2.0031661 -2.0029062 -2.0028985 -2.0024184 -2.0023656 -2.0021859 -2.0020641 -1.4515139 -0.4079946 -0.4052922 -0.3636046 -0.2124631 -0.1976764 0.1901512 0.1950593 0.3206745 0.3392543 0.3465693 0.3935005 0.3987786 0.4047187 0.4137922 0.4452543 0.4707516 0.4776486 0.4883872 0.4949480 0.5690587 0.5701216 0.8322870 0.8611887 0.8999285 0.9130824 1.0199451 1.0297130 1.0979426 1.1395739 1.1713835 1.1818617 1.1875127 1.1960358 1.2062372 1.2162167 1.2226336 1.2345680 1.3495563 1.3874674 1.4015556 1.4139173 1.5168409 1.5287990 1.6194246 1.6486821 1.6541080 1.6738341 1.7660143 1.7915398 1.7934521 1.8332607 1.8784918 1.9291755 1.9635553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1252.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 719.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.54000 0.46000 0.44000 6783 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855159 -3.3796083 -3.3795287 -3.3761787 -3.3761629 -2.0033980 -2.0033796 -2.0031670 -2.0031670 -2.0029134 -2.0028805 -2.0024213 -2.0023584 -2.0021897 -2.0020529 -1.4514788 -0.4070936 -0.4063234 -0.3635209 -0.2125585 -0.1973576 0.1896552 0.1948439 0.3206123 0.3392562 0.3465420 0.3935904 0.3989104 0.4050301 0.4136904 0.4469646 0.4695116 0.4789028 0.4880000 0.4918521 0.5683462 0.5698645 0.8320487 0.8647366 0.9030064 0.9058343 1.0284516 1.0289491 1.0952675 1.1395744 1.1737102 1.1817660 1.1865425 1.1955282 1.2055513 1.2165050 1.2207670 1.2339316 1.3500294 1.3938624 1.4051827 1.4069275 1.5220688 1.5318123 1.6184576 1.6507365 1.6525227 1.6728048 1.7716807 1.7824070 1.7936072 1.8283458 1.8777869 1.9309642 1.9770952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.44000 6784 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849204 -3.3849159 -3.3800748 -3.3800682 -3.3767160 -3.3756715 -2.0032417 -2.0032264 -2.0032004 -2.0031423 -2.0031352 -2.0030737 -2.0022571 -2.0022363 -2.0021899 -2.0021633 -1.4604897 -0.4087489 -0.3650795 -0.3572937 -0.2889651 -0.1912463 0.2156441 0.2874523 0.3081488 0.3084567 0.3541070 0.3735071 0.3794744 0.4541970 0.4640684 0.4946518 0.5130576 0.5132588 0.5516704 0.6240937 0.6408855 0.7132519 0.7133327 0.8159374 0.8665938 0.9026682 0.9461297 0.9557908 0.9902005 0.9926602 1.0707572 1.1012439 1.1042853 1.1649981 1.1669283 1.1896139 1.1966338 1.2364471 1.2617515 1.2643742 1.3260589 1.3954684 1.4273184 1.4447205 1.5555375 1.6099151 1.6182483 1.6251125 1.6334631 1.7064316 1.7753778 1.8502474 1.8745498 1.9407943 1.9540216 1.9651829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.44000 6785 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849840 -3.3849110 -3.3800776 -3.3800064 -3.3767227 -3.3756657 -2.0032460 -2.0032337 -2.0032141 -2.0031424 -2.0031393 -2.0030948 -2.0022743 -2.0022521 -2.0021958 -2.0021671 -1.4606003 -0.4094278 -0.3621142 -0.3578405 -0.2909444 -0.1910497 0.2141404 0.2883352 0.3078561 0.3083834 0.3531821 0.3762246 0.3805167 0.4542225 0.4634809 0.4954884 0.5149155 0.5177888 0.5480037 0.6280237 0.6372493 0.7129475 0.7156329 0.8107903 0.8738324 0.8958740 0.9530779 0.9570413 0.9762191 0.9962037 1.0692370 1.0957640 1.1061634 1.1646176 1.1739471 1.1877790 1.1950653 1.2356889 1.2602621 1.2627150 1.3254879 1.3963071 1.4339072 1.4533973 1.5564065 1.5991887 1.6081233 1.6228225 1.6258007 1.7031539 1.7777352 1.8548067 1.8771451 1.9401555 1.9525743 1.9663565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.44000 6786 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850060 -3.3849098 -3.3800797 -3.3799840 -3.3767248 -3.3756640 -2.0032459 -2.0032351 -2.0032335 -2.0031437 -2.0031353 -2.0031094 -2.0022758 -2.0022603 -2.0021997 -2.0021621 -1.4606373 -0.4096559 -0.3605413 -0.3585773 -0.2916317 -0.1909837 0.2136337 0.2886199 0.3077185 0.3084091 0.3528710 0.3769772 0.3810428 0.4542310 0.4632674 0.4957729 0.5155265 0.5196959 0.5464050 0.6307216 0.6345988 0.7129064 0.7164777 0.8088398 0.8771871 0.8930602 0.9570934 0.9615360 0.9650656 0.9979212 1.0686284 1.0933669 1.1074604 1.1645473 1.1792723 1.1845077 1.1939616 1.2353786 1.2597110 1.2622218 1.3253195 1.3961258 1.4343182 1.4603281 1.5570893 1.5901884 1.6067286 1.6203267 1.6261132 1.7017793 1.7788658 1.8560819 1.8789045 1.9399332 1.9516805 1.9679514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.36000 0.46000 6787 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854188 -3.3851507 -3.3799566 -3.3796925 -3.3762024 -3.3761449 -2.0033842 -2.0033826 -2.0031862 -2.0031690 -2.0029301 -2.0029239 -2.0023749 -2.0023576 -2.0021940 -2.0020878 -1.4522398 -0.4122807 -0.3979544 -0.3655126 -0.2119388 -0.2028774 0.1986316 0.2022353 0.3222769 0.3369059 0.3469728 0.3853889 0.3935314 0.4060333 0.4161244 0.4404418 0.4654314 0.4762202 0.5070870 0.5240047 0.5740791 0.5854172 0.8357701 0.8371070 0.8855806 0.9444870 0.9845907 0.9904508 1.1021079 1.1418946 1.1586421 1.1642959 1.1867779 1.1975788 1.2120162 1.2176703 1.2477145 1.2573940 1.3258364 1.3400976 1.3736785 1.4365939 1.4654244 1.4991356 1.5709906 1.6314202 1.6802383 1.7202852 1.7466615 1.8066453 1.8140923 1.8669220 1.8841888 1.9236680 1.9644678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.38000 0.46000 6788 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854374 -3.3853205 -3.3797922 -3.3796781 -3.3761846 -3.3761603 -2.0033880 -2.0033771 -2.0031742 -2.0031636 -2.0029208 -2.0029168 -2.0023745 -2.0023683 -2.0021892 -2.0020778 -1.4519750 -0.4113296 -0.4000943 -0.3647781 -0.2115493 -0.2015768 0.1962461 0.1989686 0.3217089 0.3380989 0.3467659 0.3903139 0.3937906 0.4048532 0.4152262 0.4398756 0.4679461 0.4760313 0.5005427 0.5156087 0.5729190 0.5793737 0.8353575 0.8403168 0.8935837 0.9409205 0.9879972 1.0015731 1.1062838 1.1454909 1.1549505 1.1689586 1.1915418 1.1960916 1.2136697 1.2154083 1.2409554 1.2493184 1.3369427 1.3487506 1.3882041 1.4298875 1.4846758 1.4983498 1.5976507 1.6281499 1.6763030 1.7050124 1.7477448 1.7995083 1.8195640 1.8616004 1.8859286 1.9178154 1.9490250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.46000 6789 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854516 -3.3854512 -3.3796673 -3.3796671 -3.3761723 -3.3761718 -2.0033921 -2.0033796 -2.0031737 -2.0031645 -2.0029170 -2.0029135 -2.0023871 -2.0023721 -2.0021918 -2.0020775 -1.4517731 -0.4101859 -0.4020835 -0.3642561 -0.2117857 -0.2000409 0.1939133 0.1970076 0.3212236 0.3390938 0.3463076 0.3926408 0.3953831 0.4043703 0.4145510 0.4407143 0.4699926 0.4758848 0.4952054 0.5080066 0.5718600 0.5746383 0.8341264 0.8466951 0.8987781 0.9313666 0.9961775 1.0131276 1.1066218 1.1422306 1.1604228 1.1741993 1.1934439 1.1947405 1.2113823 1.2149071 1.2337908 1.2424172 1.3425974 1.3620268 1.3997971 1.4218186 1.4995806 1.5028317 1.6161213 1.6280705 1.6688136 1.6940323 1.7537300 1.7941778 1.8171354 1.8526410 1.8843696 1.9184508 1.9426128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.46000 6790 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855394 -3.3854606 -3.3796595 -3.3795824 -3.3761799 -3.3761630 -2.0033902 -2.0033815 -2.0031665 -2.0031599 -2.0029077 -2.0028973 -2.0024008 -2.0023716 -2.0021904 -2.0020710 -1.4516368 -0.4088930 -0.4039159 -0.3639226 -0.2121414 -0.1988018 0.1921614 0.1958658 0.3209092 0.3398284 0.3458003 0.3931270 0.3970110 0.4046929 0.4140785 0.4426621 0.4698695 0.4769953 0.4919582 0.5014705 0.5699594 0.5725079 0.8332234 0.8540622 0.9015532 0.9204108 1.0071236 1.0211284 1.1020683 1.1432803 1.1659873 1.1791993 1.1897868 1.1963194 1.2075286 1.2156366 1.2268581 1.2386305 1.3452840 1.3767724 1.4068402 1.4134861 1.5040135 1.5153590 1.6121606 1.6442604 1.6617792 1.6875715 1.7626997 1.7909098 1.8071559 1.8431621 1.8816837 1.9183249 1.9518595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1164.563 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.190 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.54000 0.44000 0.46000 6791 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854660 -3.3796551 -3.3795391 -3.3761841 -3.3761588 -2.0033872 -2.0033847 -2.0031668 -2.0031657 -2.0029147 -2.0028903 -2.0023999 -2.0023603 -2.0021926 -2.0020625 -1.4515682 -0.4075625 -0.4055087 -0.3637606 -0.2123681 -0.1981288 0.1912525 0.1953166 0.3207616 0.3402331 0.3454615 0.3932955 0.3975668 0.4051919 0.4138280 0.4445021 0.4684494 0.4785285 0.4912917 0.4967750 0.5683607 0.5720409 0.8327528 0.8597136 0.9024183 0.9129275 1.0166771 1.0231741 1.0976761 1.1453436 1.1705360 1.1820554 1.1864377 1.1964784 1.2049317 1.2158219 1.2225295 1.2371601 1.3464413 1.3898396 1.4045302 1.4097938 1.5085074 1.5209841 1.6086221 1.6508355 1.6597101 1.6863335 1.7715145 1.7897577 1.7955098 1.8363845 1.8800823 1.9176391 1.9681380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.90000 0.46000 6792 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848804 -3.3848714 -3.3801215 -3.3801121 -3.3767062 -3.3756807 -2.0032543 -2.0032305 -2.0032050 -2.0031525 -2.0031373 -2.0030812 -2.0022780 -2.0022441 -2.0021932 -2.0021714 -1.4603257 -0.4082910 -0.3686001 -0.3570565 -0.2848198 -0.1926092 0.2189159 0.2852277 0.3081141 0.3089411 0.3554341 0.3693574 0.3785012 0.4538680 0.4656919 0.4933984 0.5092010 0.5096276 0.5561245 0.6183937 0.6424683 0.7110377 0.7122020 0.8216205 0.8606031 0.9118032 0.9395258 0.9554977 0.9939166 1.0005305 1.0719161 1.1014349 1.1059731 1.1614529 1.1658645 1.1898526 1.1969270 1.2390222 1.2637195 1.2667697 1.3292167 1.3915217 1.4181068 1.4421406 1.5540341 1.6105213 1.6309055 1.6366840 1.6477290 1.7119024 1.7724080 1.8406982 1.8672349 1.9337658 1.9458909 1.9616347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 973.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.92000 0.46000 6793 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849619 -3.3848656 -3.3801242 -3.3800297 -3.3767154 -3.3756727 -2.0032560 -2.0032347 -2.0032098 -2.0031438 -2.0031421 -2.0030955 -2.0022746 -2.0022536 -2.0021976 -2.0021689 -1.4604700 -0.4091911 -0.3650640 -0.3576521 -0.2871731 -0.1923863 0.2170206 0.2864950 0.3078655 0.3085521 0.3542239 0.3729574 0.3797967 0.4540456 0.4649309 0.4945202 0.5115692 0.5145395 0.5519250 0.6230845 0.6381414 0.7110673 0.7140036 0.8160250 0.8684683 0.9042240 0.9461619 0.9572225 0.9832754 1.0019797 1.0688335 1.0948514 1.1067663 1.1644750 1.1692361 1.1888894 1.1960411 1.2380032 1.2621392 1.2653819 1.3287153 1.3922989 1.4269407 1.4505582 1.5550023 1.6083870 1.6105778 1.6348656 1.6383328 1.7109490 1.7739875 1.8414296 1.8692461 1.9332437 1.9428962 1.9627059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.94000 0.46000 6794 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850056 -3.3848604 -3.3801277 -3.3799851 -3.3767192 -3.3756685 -2.0032433 -2.0032241 -2.0032090 -2.0031424 -2.0031311 -2.0030934 -2.0022610 -2.0022494 -2.0021932 -2.0021610 -1.4605427 -0.4096468 -0.3624307 -0.3587452 -0.2884124 -0.1922729 0.2160581 0.2871156 0.3076667 0.3084599 0.3536044 0.3745378 0.3807447 0.4541485 0.4644895 0.4950956 0.5126811 0.5178718 0.5490362 0.6279327 0.6333333 0.7109648 0.7153570 0.8125744 0.8743857 0.8993201 0.9537617 0.9594061 0.9693195 1.0058333 1.0666422 1.0903718 1.1087298 1.1643589 1.1766679 1.1857248 1.1946128 1.2376679 1.2611378 1.2651809 1.3283752 1.3917199 1.4281107 1.4635252 1.5564283 1.5929917 1.6079639 1.6286294 1.6401049 1.7098667 1.7763072 1.8414880 1.8716158 1.9330278 1.9406187 1.9657738 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.36000 0.48000 6795 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853685 -3.3852345 -3.3798752 -3.3797423 -3.3761879 -3.3761591 -2.0033806 -2.0033737 -2.0031879 -2.0031713 -2.0029310 -2.0029215 -2.0023741 -2.0023611 -2.0021923 -2.0020870 -1.4521848 -0.4127989 -0.3976970 -0.3653240 -0.2110770 -0.2034525 0.1983834 0.2017766 0.3222446 0.3364671 0.3472191 0.3864017 0.3935979 0.4053535 0.4160502 0.4408612 0.4670983 0.4753129 0.5042886 0.5217670 0.5758755 0.5830430 0.8358122 0.8369064 0.8870238 0.9501041 0.9846151 0.9918462 1.1074564 1.1403302 1.1497727 1.1609838 1.1873817 1.1985528 1.2128882 1.2178158 1.2497150 1.2548658 1.3269063 1.3384645 1.3735340 1.4425240 1.4717506 1.5007456 1.5903734 1.6250023 1.6814908 1.7069883 1.7377431 1.8041377 1.8119154 1.8650395 1.8894161 1.9275417 1.9583116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.38000 0.48000 6796 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853851 -3.3853846 -3.3797297 -3.3797293 -3.3761729 -3.3761724 -2.0033853 -2.0033816 -2.0031792 -2.0031663 -2.0029206 -2.0029172 -2.0023702 -2.0023619 -2.0021877 -2.0020819 -1.4519567 -0.4114969 -0.4000048 -0.3647255 -0.2112878 -0.2017543 0.1960980 0.1990572 0.3216720 0.3380187 0.3466515 0.3904860 0.3938283 0.4047283 0.4151711 0.4404413 0.4688611 0.4753906 0.4991200 0.5146773 0.5741290 0.5779367 0.8351419 0.8409556 0.8952675 0.9411279 0.9881951 1.0029606 1.1093336 1.1417193 1.1529433 1.1677042 1.1916399 1.1964985 1.2137475 1.2152512 1.2415922 1.2481445 1.3359622 1.3496880 1.3885976 1.4319492 1.4872159 1.4991242 1.6100766 1.6219767 1.6760067 1.7002460 1.7447252 1.7988796 1.8175461 1.8593711 1.8883047 1.9212764 1.9453673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.40000 0.48000 6797 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854945 -3.3853966 -3.3797201 -3.3796245 -3.3761824 -3.3761614 -2.0033910 -2.0033842 -2.0031726 -2.0031610 -2.0029184 -2.0029134 -2.0023776 -2.0023700 -2.0021892 -2.0020736 -1.4517913 -0.4100099 -0.4021772 -0.3643201 -0.2117834 -0.2001688 0.1942282 0.1972876 0.3212376 0.3394576 0.3457856 0.3923817 0.3948553 0.4048080 0.4145156 0.4410652 0.4689005 0.4764530 0.4957868 0.5083688 0.5713533 0.5754706 0.8340607 0.8473744 0.8997797 0.9304580 0.9956098 1.0117656 1.1049704 1.1452005 1.1597427 1.1746207 1.1920991 1.1954350 1.2108833 1.2146181 1.2329835 1.2435099 1.3402699 1.3645726 1.4009070 1.4209864 1.4949137 1.5031527 1.6047121 1.6383660 1.6690998 1.6983374 1.7561483 1.7940191 1.8161270 1.8523531 1.8856632 1.9131085 1.9462451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.48000 6798 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855610 -3.3854036 -3.3797142 -3.3795601 -3.3761883 -3.3761549 -2.0033849 -2.0033758 -2.0031661 -2.0031623 -2.0029103 -2.0029072 -2.0023929 -2.0023597 -2.0021903 -2.0020680 -1.4516912 -0.4084198 -0.4041641 -0.3640861 -0.2121771 -0.1991093 0.1930354 0.1962665 0.3209831 0.3406726 0.3448502 0.3928394 0.3958171 0.4053384 0.4140802 0.4422046 0.4676382 0.4779672 0.4947421 0.5032301 0.5688586 0.5746842 0.8333680 0.8537246 0.9001626 0.9229727 1.0039272 1.0158549 1.0996201 1.1498878 1.1662481 1.1800981 1.1880916 1.1969930 1.2066284 1.2150486 1.2261146 1.2409501 1.3423806 1.3796510 1.4046900 1.4139511 1.4957939 1.5097796 1.5983208 1.6491405 1.6654085 1.7000678 1.7683176 1.7897671 1.8087443 1.8458787 1.8837236 1.9065590 1.9578168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1731.476 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 729.043 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.716 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.48000 6799 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855833 -3.3854059 -3.3797124 -3.3795380 -3.3761901 -3.3761528 -2.0033777 -2.0033715 -2.0031644 -2.0031627 -2.0029151 -2.0028998 -2.0023958 -2.0023513 -2.0021918 -2.0020633 -1.4516576 -0.4073015 -0.4054123 -0.3640097 -0.2123217 -0.1987407 0.1926306 0.1959290 0.3209002 0.3412504 0.3443532 0.3929402 0.3961005 0.4056284 0.4139251 0.4428033 0.4669024 0.4786262 0.4950730 0.5007800 0.5679516 0.5744767 0.8331318 0.8566499 0.8991276 0.9206888 1.0084898 1.0158963 1.0974736 1.1518747 1.1697408 1.1828160 1.1850655 1.1977789 1.2044252 1.2153128 1.2235151 1.2402078 1.3430380 1.3911044 1.3966487 1.4148737 1.4963157 1.5118011 1.5961813 1.6507552 1.6657422 1.7016923 1.7749753 1.7879344 1.8032842 1.8431159 1.8830973 1.9043827 1.9679265 1.9922703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.48000 6800 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848301 -3.3848172 -3.3801781 -3.3801647 -3.3766945 -3.3756916 -2.0032846 -2.0032472 -2.0032138 -2.0031665 -2.0031410 -2.0030865 -2.0023071 -2.0022826 -2.0022043 -2.0021757 -1.4601305 -0.4076023 -0.3725164 -0.3567735 -0.2804939 -0.1939440 0.2224644 0.2825982 0.3081715 0.3097393 0.3570216 0.3644327 0.3772482 0.4533769 0.4674108 0.4918747 0.5049456 0.5060365 0.5608398 0.6120694 0.6447748 0.7087205 0.7118358 0.8263142 0.8554570 0.9193218 0.9329888 0.9554364 0.9924616 1.0121990 1.0750594 1.1037385 1.1095816 1.1569644 1.1677771 1.1894729 1.1964193 1.2417841 1.2653970 1.2684629 1.3320437 1.3882255 1.4086240 1.4395917 1.5523813 1.6100974 1.6428778 1.6461918 1.6632090 1.7115494 1.7753310 1.8373737 1.8624994 1.9277444 1.9396488 1.9592960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.48000 6801 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849309 -3.3848113 -3.3801804 -3.3800623 -3.3767052 -3.3756815 -2.0032557 -2.0032299 -2.0032023 -2.0031526 -2.0031373 -2.0030800 -2.0022792 -2.0022602 -2.0021924 -2.0021674 -1.4603060 -0.4087141 -0.3685459 -0.3574108 -0.2831006 -0.1937135 0.2202514 0.2842274 0.3079273 0.3090523 0.3555406 0.3688145 0.3787845 0.4537579 0.4665504 0.4932831 0.5078825 0.5108028 0.5562636 0.6169008 0.6404410 0.7093194 0.7125392 0.8213207 0.8626487 0.9134214 0.9392759 0.9554241 0.9895826 1.0075708 1.0708408 1.0963434 1.1086500 1.1628120 1.1673338 1.1895296 1.1966687 1.2402931 1.2639128 1.2678989 1.3318211 1.3886491 1.4196862 1.4464715 1.5533972 1.6100247 1.6204839 1.6476049 1.6510649 1.7159269 1.7730324 1.8330611 1.8632875 1.9268309 1.9348221 1.9600532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1591.692 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.48000 6802 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849952 -3.3848030 -3.3801859 -3.3799973 -3.3767120 -3.3756753 -2.0032617 -2.0032290 -2.0032190 -2.0031461 -2.0031345 -2.0030960 -2.0022940 -2.0022649 -2.0022007 -2.0021745 -1.4604125 -0.4093935 -0.3652100 -0.3586385 -0.2847603 -0.1935714 0.2188942 0.2852152 0.3077743 0.3086669 0.3546114 0.3712359 0.3800592 0.4540375 0.4658937 0.4941337 0.5094143 0.5149592 0.5524026 0.6218630 0.6355173 0.7091628 0.7139803 0.8169231 0.8701379 0.9076725 0.9466630 0.9571924 0.9767371 1.0120091 1.0664463 1.0900667 1.1104525 1.1645028 1.1723111 1.1871271 1.1949070 1.2396203 1.2622047 1.2679566 1.3311832 1.3875417 1.4218100 1.4627295 1.5547966 1.5996749 1.6087899 1.6374328 1.6540453 1.7178487 1.7750647 1.8296128 1.8648910 1.9262992 1.9301559 1.9642379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.48000 6803 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3848007 -3.3801873 -3.3799744 -3.3767138 -3.3756733 -2.0032445 -2.0032271 -2.0032067 -2.0031441 -2.0031267 -2.0030784 -2.0022728 -2.0022487 -2.0021846 -2.0021608 -1.4604482 -0.4096218 -0.3635049 -0.3596204 -0.2853308 -0.1935231 0.2184384 0.2855402 0.3077207 0.3085452 0.3543011 0.3719832 0.3805745 0.4541416 0.4656519 0.4944353 0.5099334 0.5166423 0.5508018 0.6250083 0.6323344 0.7091538 0.7145296 0.8152568 0.8734179 0.9052114 0.9504288 0.9632448 0.9650250 1.0145676 1.0644232 1.0880172 1.1113327 1.1645569 1.1779910 1.1840934 1.1940543 1.2395944 1.2618960 1.2682810 1.3310396 1.3870862 1.4218908 1.4713272 1.5556661 1.5906087 1.6083931 1.6339173 1.6552606 1.7181773 1.7765820 1.8284751 1.8655395 1.9268190 1.9286627 1.9660679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1094.063 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.36000 0.50000 6804 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853075 -3.3853073 -3.3798034 -3.3798031 -3.3761737 -3.3761733 -2.0033818 -2.0033783 -2.0031847 -2.0031718 -2.0029247 -2.0029207 -2.0023713 -2.0023635 -2.0021875 -2.0020822 -1.4521664 -0.4129746 -0.3976081 -0.3652607 -0.2107518 -0.2036824 0.1982898 0.2016363 0.3222319 0.3363144 0.3473033 0.3867472 0.3936177 0.4051223 0.4160231 0.4410206 0.4679191 0.4747814 0.5032899 0.5210335 0.5768273 0.5819010 0.8358737 0.8367711 0.8875502 0.9522383 0.9840609 0.9925648 1.1107619 1.1385429 1.1466854 1.1598305 1.1877064 1.1988834 1.2129826 1.2177394 1.2509339 1.2535287 1.3273210 1.3379089 1.3735191 1.4445352 1.4738577 1.5013848 1.6032024 1.6168451 1.6823301 1.7022206 1.7341876 1.8033140 1.8110415 1.8642622 1.8915492 1.9302782 1.9549823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.38000 0.50000 6805 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854375 -3.3853209 -3.3797923 -3.3796780 -3.3761850 -3.3761603 -2.0033886 -2.0033764 -2.0031790 -2.0031644 -2.0029210 -2.0029168 -2.0023752 -2.0023706 -2.0021894 -2.0020778 -1.4519750 -0.4113211 -0.4000958 -0.3647900 -0.2114154 -0.2017373 0.1962633 0.1993292 0.3216794 0.3381963 0.3464117 0.3900211 0.3937377 0.4050454 0.4151541 0.4405143 0.4679651 0.4759155 0.4998986 0.5152067 0.5733097 0.5789994 0.8349219 0.8415498 0.8949618 0.9409299 0.9876367 1.0018159 1.1066841 1.1448514 1.1535865 1.1684489 1.1911485 1.1961972 1.2136662 1.2148474 1.2406944 1.2489383 1.3343520 1.3515739 1.3885802 1.4313467 1.4841280 1.4986129 1.5974383 1.6317642 1.6757608 1.7047215 1.7475492 1.7991599 1.8173874 1.8596254 1.8881294 1.9168681 1.9488572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.40000 0.50000 6806 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855255 -3.3853306 -3.3797847 -3.3795937 -3.3761932 -3.3761516 -2.0033974 -2.0033789 -2.0031792 -2.0031647 -2.0029208 -2.0029138 -2.0023902 -2.0023737 -2.0021941 -2.0020764 -1.4518459 -0.4095173 -0.4024341 -0.3644918 -0.2120145 -0.2002627 0.1948611 0.1977812 0.3212988 0.3400260 0.3451759 0.3916477 0.3941849 0.4055168 0.4145057 0.4406957 0.4668731 0.4773944 0.4985279 0.5102176 0.5699186 0.5778008 0.8340230 0.8475936 0.8974473 0.9324212 0.9930899 1.0072770 1.1008231 1.1518814 1.1615121 1.1760482 1.1901053 1.1960621 1.2101300 1.2141433 1.2315001 1.2454246 1.3376765 1.3674607 1.3993649 1.4198800 1.4857467 1.5004925 1.5885004 1.6448216 1.6708448 1.7109484 1.7623401 1.7939834 1.8174225 1.8548758 1.8856834 1.9031362 1.9524408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 682.182 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.612 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.42000 0.50000 6807 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855704 -3.3853353 -3.3797808 -3.3795501 -3.3761970 -3.3761471 -2.0033845 -2.0033716 -2.0031764 -2.0031645 -2.0029222 -2.0029154 -2.0023956 -2.0023630 -2.0021929 -2.0020759 -1.4517809 -0.4078039 -0.4044077 -0.3643476 -0.2123476 -0.1994851 0.1941585 0.1969885 0.3211096 0.3416904 0.3437867 0.3921475 0.3945712 0.4060331 0.4141301 0.4410641 0.4658602 0.4783227 0.4987792 0.5067744 0.5680070 0.5773233 0.8335536 0.8522135 0.8962712 0.9287707 0.9979885 1.0085477 1.0973472 1.1566889 1.1674494 1.1816281 1.1860160 1.1984709 1.2054671 1.2143061 1.2258858 1.2436753 1.3391600 1.3828972 1.3963485 1.4171674 1.4835910 1.5031463 1.5837099 1.6496636 1.6696945 1.7169208 1.7732783 1.7899982 1.8132678 1.8516575 1.8862936 1.8939176 1.9616851 1.9896260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.50000 6808 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847709 -3.3847531 -3.3802443 -3.3802260 -3.3766807 -3.3757049 -2.0032922 -2.0032274 -2.0032114 -2.0031822 -2.0031401 -2.0030839 -2.0023041 -2.0022843 -2.0022121 -2.0021771 -1.4599072 -0.4066945 -0.3767170 -0.3564494 -0.2761010 -0.1952136 0.2261831 0.2796104 0.3083382 0.3108232 0.3588678 0.3588927 0.3757329 0.4526735 0.4690738 0.4900863 0.5008374 0.5023377 0.5657315 0.6057834 0.6470273 0.7063907 0.7124428 0.8282361 0.8531370 0.9205222 0.9266729 0.9605415 0.9882472 1.0248934 1.0791726 1.1085982 1.1152384 1.1536144 1.1704783 1.1885778 1.1950558 1.2442690 1.2676119 1.2691349 1.3341518 1.3859266 1.3994021 1.4371496 1.5504821 1.6074776 1.6518299 1.6533161 1.6800099 1.7057125 1.7849670 1.8399346 1.8615511 1.9226755 1.9357591 1.9584409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.50000 6809 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848902 -3.3847477 -3.3802461 -3.3801051 -3.3766934 -3.3756924 -2.0032745 -2.0032365 -2.0032034 -2.0031612 -2.0031386 -2.0030829 -2.0023040 -2.0022716 -2.0021968 -2.0021696 -1.4601110 -0.4080014 -0.3724331 -0.3571228 -0.2788604 -0.1949932 0.2237400 0.2815822 0.3080379 0.3098893 0.3571108 0.3639062 0.3774895 0.4533026 0.4682360 0.4917705 0.5039814 0.5069160 0.5608750 0.6105217 0.6430370 0.7075375 0.7117463 0.8257122 0.8575749 0.9204903 0.9327787 0.9542350 0.9918248 1.0154679 1.0748728 1.1006624 1.1120182 1.1587680 1.1688654 1.1889381 1.1968219 1.2427325 1.2653814 1.2695542 1.3344419 1.3854841 1.4123675 1.4419166 1.5512946 1.6089272 1.6303253 1.6591971 1.6641466 1.7150391 1.7778449 1.8309016 1.8604476 1.9210524 1.9288957 1.9584278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.50000 6810 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849765 -3.3847380 -3.3802532 -3.3800184 -3.3767021 -3.3756844 -2.0032618 -2.0032329 -2.0031992 -2.0031562 -2.0031317 -2.0030973 -2.0022830 -2.0022711 -2.0021996 -2.0021664 -1.4602487 -0.4088959 -0.3685851 -0.3584198 -0.2808225 -0.1948403 0.2220641 0.2829215 0.3079248 0.3091876 0.3558934 0.3671181 0.3790373 0.4538131 0.4674358 0.4929152 0.5058658 0.5113898 0.5562863 0.6155426 0.6380951 0.7075176 0.7127068 0.8211907 0.8654592 0.9168002 0.9397321 0.9532953 0.9847832 1.0158676 1.0688967 1.0930451 1.1131163 1.1643414 1.1693176 1.1876304 1.1954535 1.2416137 1.2632499 1.2703409 1.3337430 1.3837705 1.4162272 1.4588789 1.5527104 1.6082572 1.6092634 1.6469112 1.6670633 1.7230046 1.7761511 1.8230498 1.8607401 1.9178894 1.9235651 1.9633692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 693.359 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.50000 6811 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850192 -3.3847330 -3.3802567 -3.3799747 -3.3767066 -3.3756802 -2.0032594 -2.0032333 -2.0032039 -2.0031478 -2.0031304 -2.0030915 -2.0022858 -2.0022628 -2.0021975 -2.0021666 -1.4603182 -0.4093496 -0.3657274 -0.3599550 -0.2818438 -0.1947620 0.2212134 0.2836015 0.3079560 0.3087528 0.3552699 0.3686286 0.3799809 0.4541161 0.4669481 0.4934970 0.5068183 0.5142380 0.5533184 0.6197894 0.6337422 0.7075110 0.7134608 0.8182695 0.8712598 0.9133350 0.9439147 0.9588782 0.9718346 1.0207937 1.0636818 1.0892782 1.1142233 1.1652592 1.1752218 1.1846549 1.1933400 1.2412043 1.2623032 1.2708632 1.3332429 1.3827704 1.4160953 1.4747013 1.5535487 1.5928878 1.6086934 1.6390346 1.6697048 1.7263901 1.7778812 1.8190536 1.8599062 1.9164005 1.9216289 1.9669526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.38000 0.52000 6812 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854783 -3.3852462 -3.3798658 -3.3796373 -3.3761977 -3.3761484 -2.0033882 -2.0033789 -2.0031901 -2.0031665 -2.0029272 -2.0029239 -2.0023754 -2.0023722 -2.0021940 -2.0020824 -1.4520298 -0.4108146 -0.4003546 -0.3649702 -0.2119176 -0.2015405 0.1966995 0.1998235 0.3217285 0.3386176 0.3460508 0.3889297 0.3935883 0.4057489 0.4151688 0.4401367 0.4661385 0.4768258 0.5026550 0.5172338 0.5716304 0.5813935 0.8348232 0.8419233 0.8928703 0.9399472 0.9866680 0.9980871 1.1015615 1.1489652 1.1590295 1.1708132 1.1900305 1.1958422 1.2128532 1.2143043 1.2389704 1.2509569 1.3322855 1.3540699 1.3881555 1.4277087 1.4760045 1.4969756 1.5793969 1.6386016 1.6759770 1.7175321 1.7548707 1.8004240 1.8188843 1.8618039 1.8842886 1.9110156 1.9549054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.535 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.56000 0.40000 0.52000 6813 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852532 -3.3798600 -3.3795731 -3.3762035 -3.3761420 -2.0033827 -2.0033803 -2.0031847 -2.0031682 -2.0029369 -2.0029193 -2.0023956 -2.0023624 -2.0021947 -2.0020822 -1.4519359 -0.4087830 -0.4027774 -0.3647678 -0.2124726 -0.2003279 0.1957259 0.1985681 0.3214119 0.3407136 0.3445225 0.3902043 0.3936993 0.4064050 0.4145350 0.4398971 0.4650636 0.4778842 0.5026099 0.5137212 0.5686414 0.5805851 0.8341310 0.8470455 0.8936315 0.9347548 0.9894838 1.0004759 1.0974260 1.1568461 1.1657847 1.1785198 1.1885168 1.1973705 1.2091033 1.2130874 1.2303932 1.2482635 1.3348127 1.3708064 1.3953014 1.4176053 1.4730222 1.4969309 1.5719459 1.6461028 1.6733400 1.7290196 1.7688760 1.7955210 1.8201651 1.8594279 1.8821957 1.8977401 1.9571801 1.9899522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 626.556 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.42000 0.52000 6814 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855677 -3.3852554 -3.3798585 -3.3795523 -3.3762058 -3.3761401 -2.0033905 -2.0033896 -2.0031836 -2.0031716 -2.0029439 -2.0029197 -2.0023983 -2.0023729 -2.0021944 -2.0020887 -1.4519045 -0.4075219 -0.4041668 -0.3647020 -0.2126649 -0.1999141 0.1954141 0.1981278 0.3213051 0.3425074 0.3429152 0.3905610 0.3937594 0.4067343 0.4142864 0.4398642 0.4646061 0.4782373 0.5029648 0.5122231 0.5675760 0.5803362 0.8338935 0.8493729 0.8928086 0.9335197 0.9910583 1.0006362 1.0960308 1.1612008 1.1668961 1.1832304 1.1855034 1.2008530 1.2044623 1.2129060 1.2269661 1.2472801 1.3355687 1.3862528 1.3864162 1.4170032 1.4702010 1.4974097 1.5694578 1.6481982 1.6727908 1.7346939 1.7735554 1.7940245 1.8189467 1.8585028 1.8831125 1.8914035 1.9615508 1.9805083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.52000 6815 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847032 -3.3846805 -3.3803193 -3.3802962 -3.3766651 -3.3757196 -2.0033054 -2.0032298 -2.0032115 -2.0031960 -2.0031391 -2.0030831 -2.0023064 -2.0022870 -2.0022213 -2.0021766 -1.4596592 -0.4055903 -0.3810979 -0.3560891 -0.2717397 -0.1963799 0.2299498 0.2763204 0.3086189 0.3121539 0.3529409 0.3609475 0.3739709 0.4517539 0.4704665 0.4880462 0.4971954 0.4985513 0.5707146 0.5999121 0.6487523 0.7041109 0.7141090 0.8263412 0.8549250 0.9145522 0.9206687 0.9723349 0.9816703 1.0380282 1.0833833 1.1154764 1.1226356 1.1522686 1.1736125 1.1869775 1.1933868 1.2470961 1.2688452 1.2698296 1.3349971 1.3852552 1.3906271 1.4349998 1.5480407 1.6018630 1.6516125 1.6610442 1.6978133 1.7004487 1.7990780 1.8466297 1.8653071 1.9193040 1.9351801 1.9589735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.52000 6816 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848403 -3.3846749 -3.3803210 -3.3801585 -3.3766796 -3.3757058 -2.0032926 -2.0032369 -2.0032116 -2.0031813 -2.0031383 -2.0030845 -2.0023067 -2.0022847 -2.0022119 -2.0021746 -1.4598877 -0.4070646 -0.3766150 -0.3567930 -0.2745669 -0.1961878 0.2273789 0.2786059 0.3082348 0.3110174 0.3582033 0.3591149 0.3759268 0.4526241 0.4698231 0.4899847 0.5001176 0.5030554 0.5656639 0.6043528 0.6454112 0.7055867 0.7120506 0.8277636 0.8548568 0.9199153 0.9270020 0.9593128 0.9892489 1.0262954 1.0799399 1.1077656 1.1171322 1.1550984 1.1713748 1.1874717 1.1960803 1.2448840 1.2664421 1.2708206 1.3361671 1.3830372 1.4053478 1.4374554 1.5487169 1.6053163 1.6374148 1.6671946 1.6783556 1.7100961 1.7884639 1.8340831 1.8620249 1.9162843 1.9256926 1.9579769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.52000 6817 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849471 -3.3846635 -3.3803293 -3.3800493 -3.3766898 -3.3756958 -2.0032616 -2.0032316 -2.0031898 -2.0031636 -2.0031242 -2.0030932 -2.0022831 -2.0022721 -2.0022045 -2.0021701 -1.4600539 -0.4081591 -0.3723953 -0.3581332 -0.2767292 -0.1960418 0.2254735 0.2802909 0.3080904 0.3100631 0.3574115 0.3622904 0.3777069 0.4534024 0.4690032 0.4914279 0.5021756 0.5075581 0.5605327 0.6092883 0.6406896 0.7059003 0.7119952 0.8245669 0.8613711 0.9221289 0.9347779 0.9507514 0.9910437 1.0190538 1.0737102 1.0994447 1.1169498 1.1612802 1.1701559 1.1865612 1.1961766 1.2436766 1.2641902 1.2723918 1.3356215 1.3806536 1.4114523 1.4531339 1.5499527 1.6071279 1.6175263 1.6568456 1.6787811 1.7229345 1.7817709 1.8224183 1.8609181 1.9099964 1.9195464 1.9633411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.52000 6818 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850125 -3.3846570 -3.3803351 -3.3799846 -3.3766969 -3.3756893 -2.0032706 -2.0032398 -2.0032051 -2.0031573 -2.0031325 -2.0031025 -2.0022934 -2.0022722 -2.0022004 -2.0021674 -1.4601547 -0.4088306 -0.3688149 -0.3599107 -0.2780894 -0.1959510 0.2243050 0.2813214 0.3081884 0.3092933 0.3564995 0.3645266 0.3789976 0.4539786 0.4683267 0.4923006 0.5034576 0.5110330 0.5564674 0.6140281 0.6357755 0.7059814 0.7125240 0.8209920 0.8686602 0.9219827 0.9376756 0.9530669 0.9804843 1.0232781 1.0658259 1.0943098 1.1178170 1.1661312 1.1716031 1.1851262 1.1934565 1.2428290 1.2626415 1.2729717 1.3348258 1.3791988 1.4113205 1.4735353 1.5504528 1.5987240 1.6087024 1.6443980 1.6829730 1.7320752 1.7794434 1.8161363 1.8573902 1.9052387 1.9175170 1.9682773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.52000 6819 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850331 -3.3846542 -3.3803371 -3.3799619 -3.3766987 -3.3756870 -2.0032554 -2.0032414 -2.0032009 -2.0031550 -2.0031262 -2.0030876 -2.0022828 -2.0022733 -2.0021854 -2.0021608 -1.4601885 -0.4090566 -0.3670573 -0.3610538 -0.2785538 -0.1959199 0.2239130 0.2816740 0.3083835 0.3088744 0.3561907 0.3652564 0.3794759 0.4541975 0.4680662 0.4926021 0.5039028 0.5123946 0.5548786 0.6164009 0.6332934 0.7060305 0.7127812 0.8195933 0.8717760 0.9212922 0.9373076 0.9613589 0.9698397 1.0271772 1.0615327 1.0927567 1.1182088 1.1666763 1.1759942 1.1834893 1.1918229 1.2428138 1.2621778 1.2732376 1.3345845 1.3786914 1.4110287 1.4834326 1.5501769 1.5909121 1.6092059 1.6398803 1.6843571 1.7351444 1.7793958 1.8145485 1.8552335 1.9043917 1.9169206 1.9702002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.38000 0.54000 6820 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855073 -3.3851603 -3.3799495 -3.3796082 -3.3762103 -3.3761365 -2.0033946 -2.0033840 -2.0031883 -2.0031683 -2.0029424 -2.0029294 -2.0023956 -2.0023615 -2.0021991 -2.0020855 -1.4521201 -0.4100226 -0.4007346 -0.3652624 -0.2127262 -0.2012326 0.1973139 0.2006368 0.3218168 0.3392150 0.3455989 0.3872495 0.3934252 0.4067541 0.4152224 0.4395241 0.4643912 0.4773841 0.5067266 0.5208847 0.5699869 0.5842453 0.8349213 0.8418308 0.8898146 0.9370932 0.9856690 0.9922557 1.0979173 1.1511755 1.1665370 1.1742918 1.1893242 1.1959584 1.2116543 1.2135502 1.2372018 1.2537897 1.3299331 1.3572026 1.3871234 1.4207308 1.4638962 1.4950400 1.5611760 1.6401235 1.6771439 1.7359597 1.7638115 1.8030745 1.8206906 1.8641207 1.8795876 1.9089790 1.9598226 1.9900884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1314.036 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.58000 0.40000 0.54000 6821 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855523 -3.3851650 -3.3799472 -3.3795646 -3.3762143 -3.3761328 -2.0034028 -2.0033814 -2.0031912 -2.0031724 -2.0029538 -2.0029265 -2.0024050 -2.0023687 -2.0021963 -2.0020890 -1.4520598 -0.4080213 -0.4029908 -0.3651424 -0.2131355 -0.2003862 0.1967008 0.1997623 0.3215820 0.3412610 0.3440208 0.3880896 0.3934062 0.4073884 0.4146521 0.4390920 0.4637085 0.4779475 0.5070818 0.5189867 0.5677023 0.5837046 0.8344522 0.8454556 0.8899724 0.9345970 0.9863331 0.9924947 1.0959245 1.1600202 1.1668161 1.1809211 1.1892090 1.2002919 1.2075436 1.2113446 1.2301453 1.2518017 1.3316190 1.3745471 1.3886822 1.4129406 1.4586448 1.4939845 1.5561128 1.6442869 1.6760157 1.7493926 1.7717240 1.7998304 1.8220057 1.8619105 1.8807867 1.8986115 1.9593488 1.9779639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.54000 6822 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846262 -3.3845980 -3.3804023 -3.3803749 -3.3766470 -3.3757358 -2.0032922 -2.0032283 -2.0032093 -2.0031798 -2.0031342 -2.0030630 -2.0023061 -2.0022841 -2.0022169 -2.0021678 -1.4593902 -0.4043364 -0.3855453 -0.3556979 -0.2674998 -0.1974037 0.2336297 0.2727707 0.3090292 0.3136968 0.3468323 0.3632324 0.3719989 0.4506167 0.4713314 0.4857643 0.4943008 0.4946981 0.5757256 0.5947365 0.6496638 0.7019697 0.7167074 0.8224337 0.8593095 0.9050345 0.9150533 0.9733453 0.9878381 1.0502934 1.0881064 1.1238086 1.1304682 1.1543609 1.1772807 1.1849549 1.1919856 1.2502164 1.2679593 1.2720642 1.3342856 1.3826831 1.3869023 1.4330555 1.5450615 1.5923056 1.6456278 1.6656740 1.7002449 1.7167174 1.8145070 1.8551119 1.8741358 1.9180736 1.9392594 1.9609732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1198.358 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.84000 0.54000 6823 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847813 -3.3845939 -3.3804043 -3.3802201 -3.3766641 -3.3757205 -2.0033060 -2.0032390 -2.0032118 -2.0031948 -2.0031373 -2.0030837 -2.0023091 -2.0022873 -2.0022211 -2.0021742 -1.4596398 -0.4059250 -0.3809880 -0.3564261 -0.2703198 -0.1972585 0.2310468 0.2753522 0.3085393 0.3123893 0.3524121 0.3610412 0.3741159 0.4517143 0.4710835 0.4879543 0.4965830 0.4993036 0.5705465 0.5986768 0.6471987 0.7035395 0.7135240 0.8265458 0.8556135 0.9127818 0.9210229 0.9703659 0.9844138 1.0384402 1.0852347 1.1169004 1.1239810 1.1532215 1.1744711 1.1853007 1.1953479 1.2473962 1.2667715 1.2719634 1.3365338 1.3816741 1.3992421 1.4335839 1.5454755 1.5988602 1.6399893 1.6713158 1.6897555 1.7106429 1.8024568 1.8411429 1.8680876 1.9140416 1.9259038 1.9588408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.54000 6824 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849085 -3.3845806 -3.3804146 -3.3800911 -3.3766762 -3.3757085 -2.0032870 -2.0032354 -2.0031999 -2.0031767 -2.0031277 -2.0030802 -2.0023060 -2.0022755 -2.0022042 -2.0021714 -1.4598309 -0.4071941 -0.3765209 -0.3577945 -0.2725944 -0.1971379 0.2290142 0.2773703 0.3083106 0.3112373 0.3566507 0.3593927 0.3760935 0.4527580 0.4704160 0.4896731 0.4985306 0.5037403 0.5649974 0.6033261 0.6429831 0.7041109 0.7122933 0.8261978 0.8588250 0.9181187 0.9305185 0.9567124 0.9924497 1.0251700 1.0799178 1.1087017 1.1219574 1.1577676 1.1726272 1.1844661 1.1968676 1.2454973 1.2646502 1.2736409 1.3363787 1.3788212 1.4076115 1.4463964 1.5463466 1.6028467 1.6246279 1.6664636 1.6878303 1.7198974 1.7919407 1.8263565 1.8661097 1.9049308 1.9175519 1.9639509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.54000 6825 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849953 -3.3845719 -3.3804224 -3.3800046 -3.3766852 -3.3757007 -2.0032763 -2.0032423 -2.0032162 -2.0031742 -2.0031374 -2.0031067 -2.0022944 -2.0022910 -2.0022117 -2.0021749 -1.4599601 -0.4080698 -0.3724539 -0.3596899 -0.2741938 -0.1970524 0.2276191 0.2787523 0.3083708 0.3102203 0.3578738 0.3598576 0.3776695 0.4536389 0.4696666 0.4908407 0.4999802 0.5074586 0.5600882 0.6082067 0.6378980 0.7044017 0.7121679 0.8228671 0.8662761 0.9226193 0.9387713 0.9481492 0.9891979 1.0227817 1.0709512 1.1025266 1.1223923 1.1642412 1.1711961 1.1833995 1.1945963 1.2443421 1.2626272 1.2746393 1.3352812 1.3768264 1.4076536 1.4686846 1.5464217 1.6032550 1.6098159 1.6508006 1.6946100 1.7326613 1.7833647 1.8187299 1.8605896 1.8957519 1.9146825 1.9699541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.54000 6826 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850375 -3.3845668 -3.3804258 -3.3799606 -3.3766895 -3.3756964 -2.0032688 -2.0032434 -2.0032025 -2.0031605 -2.0031318 -2.0030878 -2.0022868 -2.0022810 -2.0021969 -2.0021688 -1.4600253 -0.4085156 -0.3694738 -0.3615508 -0.2750195 -0.1970074 0.2269125 0.2794621 0.3087273 0.3093780 0.3573600 0.3611865 0.3785591 0.4541685 0.4691768 0.4914432 0.5007565 0.5097034 0.5571118 0.6119636 0.6338684 0.7046028 0.7123178 0.8204628 0.8718478 0.9273088 0.9334722 0.9570464 0.9758972 1.0296307 1.0621298 1.0999180 1.1227807 1.1683322 1.1730743 1.1831722 1.1910066 1.2441234 1.2618466 1.2756107 1.3346720 1.3758554 1.4068497 1.4870075 1.5447994 1.5938331 1.6090999 1.6411194 1.6979031 1.7417767 1.7780219 1.8184916 1.8534285 1.8926694 1.9137402 1.9739330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1118.232 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.58000 0.38000 0.56000 6827 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855244 -3.3850637 -3.3800433 -3.3795890 -3.3762231 -3.3761248 -2.0034039 -2.0033735 -2.0031907 -2.0031761 -2.0029559 -2.0029318 -2.0023990 -2.0023414 -2.0021973 -2.0020936 -1.4522445 -0.4090546 -0.4011242 -0.3656603 -0.2137581 -0.2008980 0.1979977 0.2018871 0.3219308 0.3398614 0.3451324 0.3850491 0.3932665 0.4079761 0.4153504 0.4389753 0.4630417 0.4775530 0.5113194 0.5262490 0.5685695 0.5874038 0.8352640 0.8410086 0.8866892 0.9316078 0.9831296 0.9867359 1.0971476 1.1532050 1.1685587 1.1783561 1.1912751 1.1984224 1.2099913 1.2125554 1.2357000 1.2574789 1.3272644 1.3610312 1.3851384 1.4104649 1.4495778 1.4934005 1.5439523 1.6381919 1.6797102 1.7553077 1.7724941 1.8068739 1.8198944 1.8625441 1.8834873 1.9097542 1.9624113 1.9775440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.60000 0.40000 0.56000 6828 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855470 -3.3850664 -3.3800416 -3.3795686 -3.3762250 -3.3761231 -2.0034036 -2.0033864 -2.0031943 -2.0031736 -2.0029677 -2.0029271 -2.0024022 -2.0023533 -2.0022004 -2.0020904 -1.4522157 -0.4077011 -0.4026025 -0.3656082 -0.2139707 -0.2004687 0.1976931 0.2014530 0.3218023 0.3411463 0.3441248 0.3854530 0.3932178 0.4083956 0.4149709 0.4386485 0.4627553 0.4777634 0.5115288 0.5256860 0.5672491 0.5871256 0.8350299 0.8427789 0.8869647 0.9305309 0.9840671 0.9850704 1.0966103 1.1622718 1.1628764 1.1813456 1.1931610 1.2050512 1.2055279 1.2096850 1.2314213 1.2564216 1.3281609 1.3760583 1.3816712 1.4054849 1.4452385 1.4925217 1.5414274 1.6400060 1.6795885 1.7692389 1.7705313 1.8054072 1.8198176 1.8613070 1.8874964 1.9031234 1.9590202 1.9727439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 940.068 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.80000 0.56000 6829 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845422 -3.3845084 -3.3804945 -3.3804616 -3.3766271 -3.3757542 -2.0033061 -2.0032281 -2.0032126 -2.0031727 -2.0031289 -2.0030618 -2.0023067 -2.0022639 -2.0022140 -2.0021651 -1.4591044 -0.4030502 -0.3898881 -0.3552822 -0.2634648 -0.1982473 0.2370683 0.2689744 0.3095724 0.3153932 0.3408670 0.3656110 0.3699461 0.4492811 0.4714272 0.4832405 0.4907749 0.4922979 0.5806814 0.5904936 0.6496484 0.7000313 0.7197993 0.8185527 0.8644978 0.8944806 0.9098716 0.9638837 1.0049233 1.0592429 1.0952561 1.1329263 1.1368662 1.1594642 1.1802163 1.1833049 1.1918528 1.2525783 1.2655252 1.2742866 1.3316939 1.3754582 1.3904914 1.4312949 1.5411960 1.5777609 1.6372476 1.6675092 1.7034861 1.7367050 1.8283625 1.8633009 1.8876299 1.9194485 1.9484370 1.9646072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.56000 6830 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847125 -3.3845044 -3.3804956 -3.3802906 -3.3766460 -3.3757368 -2.0033030 -2.0032305 -2.0032104 -2.0031867 -2.0031336 -2.0030804 -2.0023064 -2.0022749 -2.0022172 -2.0021707 -1.4593709 -0.4046261 -0.3854411 -0.3560280 -0.2662105 -0.1981669 0.2346068 0.2718596 0.3089677 0.3139639 0.3463340 0.3633170 0.3720921 0.4505694 0.4717453 0.4856772 0.4934671 0.4958778 0.5754448 0.5937416 0.6481679 0.7015305 0.7159658 0.8233115 0.8588035 0.9030078 0.9152746 0.9721387 0.9902084 1.0501019 1.0910005 1.1267703 1.1318688 1.1542757 1.1781366 1.1828457 1.1946394 1.2501167 1.2657862 1.2734658 1.3352254 1.3808219 1.3951743 1.4303353 1.5414586 1.5886771 1.6374677 1.6717283 1.6953927 1.7234393 1.8167384 1.8510691 1.8770224 1.9145707 1.9311594 1.9612182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 881.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.84000 0.56000 6831 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848605 -3.3844895 -3.3805081 -3.3801419 -3.3766607 -3.3757231 -2.0033009 -2.0032362 -2.0032053 -2.0031866 -2.0031262 -2.0030802 -2.0023084 -2.0022727 -2.0022152 -2.0021703 -1.4595832 -0.4060216 -0.3808548 -0.3574139 -0.2685186 -0.1980908 0.2325616 0.2742090 0.3086225 0.3126518 0.3508824 0.3613515 0.3742262 0.4518467 0.4714277 0.4876688 0.4951647 0.5001323 0.5695756 0.5978863 0.6446973 0.7021064 0.7137600 0.8257484 0.8582260 0.9098950 0.9244913 0.9678154 0.9903973 1.0347864 1.0866042 1.1199579 1.1279728 1.1554831 1.1757380 1.1815374 1.1973594 1.2476876 1.2642455 1.2748107 1.3354577 1.3786469 1.4045380 1.4394626 1.5417262 1.5957133 1.6286553 1.6752479 1.6902698 1.7229073 1.8042384 1.8341062 1.8737652 1.9052215 1.9180965 1.9653797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.56000 6832 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849682 -3.3844787 -3.3805172 -3.3800338 -3.3766713 -3.3757133 -2.0032839 -2.0032395 -2.0032008 -2.0031850 -2.0031304 -2.0030997 -2.0022915 -2.0022744 -2.0022170 -2.0021681 -1.4597375 -0.4070782 -0.3764639 -0.3593711 -0.2702680 -0.1980286 0.2310453 0.2759428 0.3085841 0.3114480 0.3542685 0.3598664 0.3760392 0.4530379 0.4707783 0.4891377 0.4965671 0.5038807 0.5640186 0.6026026 0.6397796 0.7025611 0.7128071 0.8235986 0.8643833 0.9154803 0.9358969 0.9556674 0.9953897 1.0231490 1.0781028 1.1130080 1.1279478 1.1607474 1.1736943 1.1808036 1.1964618 1.2461697 1.2624225 1.2762668 1.3343726 1.3763762 1.4051414 1.4615063 1.5415006 1.6002177 1.6158899 1.6585035 1.7028987 1.7308969 1.7911665 1.8245761 1.8691796 1.8906425 1.9139493 1.9719955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 985.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.88000 0.56000 6833 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850329 -3.3844717 -3.3805229 -3.3799690 -3.3766779 -3.3757079 -2.0032829 -2.0032436 -2.0032062 -2.0031708 -2.0031407 -2.0031010 -2.0022953 -2.0022743 -2.0022161 -2.0021707 -1.4598312 -0.4077316 -0.3727295 -0.3615885 -0.2713603 -0.1979876 0.2301177 0.2770082 0.3088723 0.3103839 0.3563854 0.3588883 0.3772702 0.4539295 0.4701567 0.4900336 0.4975059 0.5065854 0.5599157 0.6070159 0.6348850 0.7030263 0.7124979 0.8206411 0.8714807 0.9200442 0.9443287 0.9503488 0.9850947 1.0277342 1.0667012 1.1095653 1.1281415 1.1671870 1.1724067 1.1810694 1.1924704 1.2453259 1.2613078 1.2773234 1.3333800 1.3748786 1.4036758 1.4849837 1.5390457 1.5989106 1.6085522 1.6442415 1.7095770 1.7428250 1.7791689 1.8251542 1.8588929 1.8826251 1.9123088 1.9777309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.56000 6834 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850539 -3.3844691 -3.3805243 -3.3799464 -3.3766803 -3.3757056 -2.0032753 -2.0032441 -2.0031930 -2.0031593 -2.0031382 -2.0030860 -2.0022879 -2.0022662 -2.0022002 -2.0021689 -1.4598626 -0.4079523 -0.3709541 -0.3628484 -0.2717313 -0.1979732 0.2298064 0.2773718 0.3093636 0.3096294 0.3571692 0.3584862 0.3777101 0.4542708 0.4699008 0.4903485 0.4978396 0.5076000 0.5583806 0.6090737 0.6326036 0.7032372 0.7124347 0.8194456 0.8744889 0.9222909 0.9405513 0.9603687 0.9736015 1.0339508 1.0597095 1.1086763 1.1281962 1.1702822 1.1721432 1.1824960 1.1890913 1.2452716 1.2610403 1.2780941 1.3331013 1.3743798 1.4031138 1.4967936 1.5360494 1.5945415 1.6094365 1.6384198 1.7115551 1.7495731 1.7731583 1.8292264 1.8510820 1.8811861 1.9118818 1.9800852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 935.998 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 0.60000 0.38000 0.58000 6835 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855297 -3.3849573 -3.3801467 -3.3795821 -3.3762360 -3.3761127 -2.0034197 -2.0033753 -2.0031947 -2.0031819 -2.0029709 -2.0029383 -2.0024005 -2.0023412 -2.0021922 -2.0021016 -1.4524009 -0.4081621 -0.4012710 -0.3661556 -0.2149422 -0.2006088 0.1986936 0.2036427 0.3220363 0.3403598 0.3447955 0.3824181 0.3931069 0.4093184 0.4156471 0.4387534 0.4620869 0.4774580 0.5159751 0.5331178 0.5674995 0.5908133 0.8358418 0.8393182 0.8840130 0.9237864 0.9755475 0.9855069 1.0994338 1.1554923 1.1647616 1.1794460 1.1957617 1.2030536 1.2077798 1.2118824 1.2351303 1.2620696 1.3244515 1.3652528 1.3814621 1.3977448 1.4348616 1.4922532 1.5281013 1.6340718 1.6839143 1.7662841 1.7856172 1.8101529 1.8150184 1.8622298 1.8934913 1.9124458 1.9611374 1.9727932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.58000 6836 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844502 -3.3844106 -3.3805950 -3.3805564 -3.3766056 -3.3757741 -2.0033112 -2.0032292 -2.0032159 -2.0031688 -2.0031276 -2.0030600 -2.0023079 -2.0022672 -2.0022133 -2.0021634 -1.4588063 -0.4021344 -0.3936782 -0.3548481 -0.2597113 -0.1988756 0.2401103 0.2649238 0.3102558 0.3172108 0.3353962 0.3665173 0.3693799 0.4477957 0.4707053 0.4804997 0.4867861 0.4910958 0.5855027 0.5873977 0.6487308 0.6983691 0.7226872 0.8159079 0.8690783 0.8848891 0.9051376 0.9538149 1.0224615 1.0631681 1.1069171 1.1418735 1.1421909 1.1644166 1.1784444 1.1858877 1.1962335 1.2543932 1.2622554 1.2765267 1.3276758 1.3691397 1.3959023 1.4298442 1.5363217 1.5588086 1.6293439 1.6674256 1.7088612 1.7576489 1.8388487 1.8700889 1.9046590 1.9243587 1.9625895 1.9698345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.58000 6837 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846359 -3.3844074 -3.3805952 -3.3803697 -3.3766263 -3.3757549 -2.0033016 -2.0032319 -2.0032101 -2.0031814 -2.0031338 -2.0030623 -2.0023079 -2.0022824 -2.0022184 -2.0021662 -1.4590852 -0.4032740 -0.3898136 -0.3556051 -0.2623228 -0.1988760 0.2379048 0.2681378 0.3095261 0.3156936 0.3404086 0.3657021 0.3699665 0.4492103 0.4716052 0.4831680 0.4902464 0.4934136 0.5802437 0.5897957 0.6482346 0.6996534 0.7188987 0.8199421 0.8626742 0.8925873 0.9102996 0.9636304 1.0065300 1.0590899 1.0986829 1.1357413 1.1397371 1.1587646 1.1797179 1.1824019 1.1945742 1.2523749 1.2634064 1.2752490 1.3321937 1.3783431 1.3951935 1.4276917 1.5360512 1.5744438 1.6316361 1.6703106 1.7007221 1.7415761 1.8287425 1.8623686 1.8876204 1.9179896 1.9423249 1.9653221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.58000 6838 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848033 -3.3843909 -3.3806093 -3.3802020 -3.3766429 -3.3757401 -2.0033041 -2.0032411 -2.0032079 -2.0031828 -2.0031325 -2.0030841 -2.0023128 -2.0022754 -2.0022229 -2.0021702 -1.4593145 -0.4046823 -0.3852868 -0.3569991 -0.2645935 -0.1988633 0.2359740 0.2708401 0.3090424 0.3142635 0.3448965 0.3636022 0.3721350 0.4506646 0.4717712 0.4854208 0.4921502 0.4969704 0.5741517 0.5932127 0.6456552 0.6999766 0.7162004 0.8239461 0.8588764 0.9003663 0.9190086 0.9717187 0.9950653 1.0455060 1.0935477 1.1322488 1.1340713 1.1558072 1.1771930 1.1801662 1.1976551 1.2499618 1.2628684 1.2759201 1.3328305 1.3800444 1.4022296 1.4329664 1.5356567 1.5857378 1.6291803 1.6806110 1.6888448 1.7345946 1.8159673 1.8456135 1.8797589 1.9110922 1.9240923 1.9677984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.84000 0.58000 6839 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849309 -3.3843775 -3.3806204 -3.3800740 -3.3766558 -3.3757281 -2.0033008 -2.0032418 -2.0032033 -2.0031844 -2.0031356 -2.0030968 -2.0023174 -2.0022789 -2.0022288 -2.0021723 -1.4594902 -0.4058759 -0.3807168 -0.3589881 -0.2664124 -0.1988436 0.2344539 0.2729385 0.3088731 0.3129121 0.3485608 0.3618322 0.3741363 0.4521217 0.4714062 0.4871761 0.4934094 0.5005651 0.5681092 0.5974675 0.6411791 0.7003798 0.7145784 0.8233366 0.8627158 0.9071129 0.9297278 0.9676935 0.9969914 1.0287116 1.0861535 1.1245367 1.1341766 1.1582057 1.1748964 1.1791265 1.1979396 1.2481542 1.2615346 1.2774093 1.3318032 1.3779712 1.4033398 1.4530559 1.5352293 1.5936182 1.6211490 1.6670759 1.7025081 1.7350844 1.8003621 1.8334288 1.8745676 1.8964034 1.9159243 1.9738332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.58000 6840 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850175 -3.3843686 -3.3806279 -3.3799871 -3.3766646 -3.3757203 -2.0032853 -2.0032444 -2.0032013 -2.0031878 -2.0031407 -2.0030989 -2.0022877 -2.0022755 -2.0022253 -2.0021653 -1.4596090 -0.4067154 -0.3765102 -0.3613830 -0.2676835 -0.1988248 0.2334131 0.2743724 0.3090419 0.3116677 0.3511768 0.3605544 0.3756540 0.4533946 0.4708130 0.4883816 0.4943223 0.5034411 0.5631326 0.6020064 0.6359033 0.7010726 0.7136843 0.8201802 0.8703029 0.9124563 0.9424355 0.9581898 0.9946826 1.0239970 1.0742219 1.1204418 1.1344145 1.1632076 1.1738006 1.1790789 1.1950309 1.2468684 1.2604006 1.2789427 1.3306791 1.3760044 1.4014661 1.4784411 1.5331236 1.5991956 1.6115839 1.6501082 1.7168732 1.7415827 1.7844586 1.8314934 1.8686931 1.8794587 1.9132561 1.9809445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.100 87.697 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.58000 6841 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850610 -3.3843640 -3.3806316 -3.3799437 -3.3766690 -3.3757162 -2.0032886 -2.0032459 -2.0032029 -2.0031713 -2.0031466 -2.0030901 -2.0022939 -2.0022725 -2.0022082 -2.0021700 -1.4596689 -0.4071460 -0.3734663 -0.3634957 -0.2683371 -0.1988136 0.2328864 0.2751009 0.3094953 0.3106570 0.3525598 0.3598528 0.3764751 0.4541680 0.4703661 0.4889958 0.4948211 0.5050806 0.5602742 0.6054173 0.6319172 0.7016524 0.7132596 0.8179478 0.8757682 0.9156302 0.9518175 0.9565140 0.9795053 1.0336741 1.0617463 1.1190807 1.1342327 1.1666297 1.1741237 1.1813560 1.1897177 1.2463619 1.2598122 1.2796935 1.3299466 1.3749389 1.4001653 1.4997986 1.5274682 1.5988525 1.6090347 1.6381565 1.7228201 1.7515463 1.7719794 1.8388162 1.8564233 1.8715279 1.9120612 1.9859785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.62000 0.38000 0.60000 6842 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855226 -3.3848399 -3.3802591 -3.3795874 -3.3762479 -3.3761005 -2.0033967 -2.0033775 -2.0031929 -2.0031829 -2.0029739 -2.0029482 -2.0023947 -2.0023500 -2.0021880 -2.0021020 -1.4525868 -0.4077787 -0.4007398 -0.3667377 -0.2162244 -0.2004191 0.1994155 0.2059050 0.3220700 0.3404921 0.3447752 0.3794625 0.3929451 0.4106522 0.4162771 0.4390230 0.4614580 0.4772119 0.5206096 0.5409407 0.5669806 0.5944333 0.8358633 0.8375827 0.8816043 0.9149382 0.9670667 0.9846546 1.1042095 1.1576859 1.1581410 1.1779917 1.1994196 1.2052122 1.2058570 1.2144973 1.2365317 1.2676216 1.3214121 1.3665129 1.3769458 1.3849857 1.4220788 1.4911881 1.5138219 1.6289638 1.6892140 1.7674645 1.7954833 1.8132251 1.8147472 1.8639110 1.9024521 1.9186314 1.9608518 1.9747275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.60000 6843 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843512 -3.3843056 -3.3807044 -3.3806599 -3.3765825 -3.3757959 -2.0033162 -2.0032281 -2.0032227 -2.0031721 -2.0031361 -2.0030671 -2.0023212 -2.0022874 -2.0022197 -2.0021467 -1.4585004 -0.4029453 -0.3955238 -0.3544026 -0.2563058 -0.1992623 0.2426125 0.2605851 0.3110802 0.3190982 0.3307829 0.3643571 0.3719122 0.4462238 0.4693334 0.4775548 0.4827292 0.4903430 0.5856191 0.5901000 0.6469920 0.6970410 0.7245755 0.8151165 0.8685079 0.8814964 0.9008194 0.9435915 1.0387733 1.0643715 1.1219624 1.1463447 1.1507130 1.1652705 1.1755120 1.1893023 1.2074958 1.2546746 1.2588920 1.2786792 1.3227169 1.3637521 1.4024843 1.4291186 1.5304442 1.5367503 1.6222823 1.6663298 1.7152670 1.7791885 1.8456682 1.8745184 1.9239143 1.9332432 1.9768847 1.9797896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.60000 6844 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845508 -3.3843033 -3.3807028 -3.3804569 -3.3766046 -3.3757755 -2.0033122 -2.0032339 -2.0032165 -2.0031717 -2.0031314 -2.0030633 -2.0023157 -2.0022766 -2.0022210 -2.0021672 -1.4587872 -0.4022314 -0.3936975 -0.3551633 -0.2587318 -0.1993544 0.2407866 0.2641727 0.3102197 0.3175391 0.3349900 0.3666420 0.3693184 0.4476886 0.4706620 0.4804381 0.4865787 0.4921046 0.5845591 0.5873463 0.6474348 0.6979945 0.7216142 0.8176911 0.8655575 0.8834490 0.9062344 0.9537545 1.0239879 1.0638936 1.1099414 1.1416565 1.1485840 1.1632368 1.1790677 1.1855351 1.1977204 1.2537537 1.2604107 1.2771829 1.3278826 1.3740922 1.3988375 1.4259536 1.5288620 1.5572549 1.6251120 1.6684412 1.7067957 1.7615733 1.8373422 1.8721218 1.9009217 1.9251183 1.9572827 1.9727067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.60000 6845 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847368 -3.3842850 -3.3807179 -3.3802711 -3.3766232 -3.3757581 -2.0033022 -2.0032421 -2.0032115 -2.0031820 -2.0031352 -2.0030675 -2.0023147 -2.0022859 -2.0022233 -2.0021661 -1.4590292 -0.4032732 -0.3896627 -0.3565575 -0.2609013 -0.1994210 0.2390959 0.2672743 0.3095893 0.3160283 0.3390710 0.3660067 0.3699091 0.4492389 0.4713023 0.4829421 0.4891875 0.4946365 0.5785509 0.5896114 0.6458044 0.6978354 0.7191236 0.8220279 0.8594556 0.8909671 0.9148986 0.9651949 1.0097344 1.0550981 1.1013165 1.1387430 1.1447830 1.1590847 1.1755005 1.1832322 1.1982830 1.2520484 1.2606067 1.2772215 1.3289338 1.3818395 1.4012135 1.4275726 1.5278054 1.5732514 1.6268805 1.6773407 1.6943919 1.7505272 1.8256721 1.8595495 1.8847817 1.9182929 1.9381982 1.9721763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.60000 6846 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848847 -3.3842693 -3.3807310 -3.3801230 -3.3766381 -3.3757443 -2.0033062 -2.0032427 -2.0032060 -2.0031815 -2.0031340 -2.0030828 -2.0023128 -2.0022768 -2.0022231 -2.0021688 -1.4592220 -0.4045012 -0.3850947 -0.3585582 -0.2627166 -0.1994629 0.2376951 0.2697714 0.3092660 0.3145602 0.3427007 0.3640556 0.3719980 0.4508841 0.4713279 0.4849799 0.4905719 0.4977577 0.5722032 0.5930741 0.6419624 0.6979247 0.7172556 0.8226468 0.8605999 0.8987741 0.9248119 0.9733845 1.0013005 1.0382257 1.0944619 1.1349869 1.1412180 1.1584106 1.1723393 1.1818423 1.1993402 1.2500202 1.2599868 1.2784427 1.3281774 1.3812475 1.4023218 1.4442087 1.5274512 1.5848495 1.6239928 1.6762676 1.6955825 1.7461202 1.8096735 1.8445092 1.8761391 1.9098808 1.9238703 1.9758933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.60000 6847 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849920 -3.3842578 -3.3807404 -3.3800154 -3.3766487 -3.3757344 -2.0033027 -2.0032430 -2.0032037 -2.0031854 -2.0031373 -2.0030982 -2.0022988 -2.0022898 -2.0022303 -2.0021703 -1.4593622 -0.4054868 -0.3806131 -0.3610445 -0.2640866 -0.1994854 0.2366623 0.2715983 0.3092834 0.3131688 0.3455862 0.3624897 0.3737526 0.4524902 0.4709189 0.4864828 0.4913849 0.5005902 0.5665870 0.5972821 0.6366570 0.6986551 0.7159530 0.8193714 0.8677380 0.9057813 0.9362122 0.9706760 1.0021234 1.0232890 1.0832003 1.1310633 1.1412972 1.1604474 1.1713613 1.1809626 1.1973226 1.2486693 1.2589588 1.2801030 1.3268098 1.3790277 1.3998678 1.4692601 1.5264758 1.5940105 1.6172191 1.6580768 1.7146950 1.7464422 1.7915369 1.8382557 1.8686834 1.8942973 1.9175172 1.9828458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 654.317 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.60000 6848 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850573 -3.3842513 -3.3807460 -3.3799500 -3.3766556 -3.3757283 -2.0032851 -2.0032464 -2.0031972 -2.0031871 -2.0031429 -2.0030873 -2.0022846 -2.0022751 -2.0022167 -2.0021611 -1.4594473 -0.4061078 -0.3767912 -0.3636173 -0.2649388 -0.1994952 0.2360326 0.2727116 0.3096192 0.3119608 0.3474623 0.3614735 0.3749029 0.4537369 0.4703982 0.4874146 0.4918644 0.5025506 0.5626747 0.6013143 0.6315589 0.6996037 0.7150941 0.8161130 0.8747350 0.9107832 0.9497352 0.9645083 0.9895692 1.0291573 1.0686369 1.1298687 1.1410918 1.1618994 1.1748207 1.1809761 1.1926647 1.2478092 1.2583133 1.2813066 1.3259693 1.3772542 1.3979356 1.4938504 1.5227658 1.6012445 1.6102705 1.6419564 1.7289904 1.7506862 1.7759564 1.8417519 1.8630311 1.8763080 1.9149700 1.9903923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 785.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.60000 6849 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850799 -3.3842493 -3.3807483 -3.3799295 -3.3766589 -3.3757265 -2.0033086 -2.0032498 -2.0032115 -2.0031884 -2.0031796 -2.0030923 -2.0023021 -2.0022804 -2.0022365 -2.0021740 -1.4594759 -0.4063192 -0.3750148 -0.3649703 -0.2652284 -0.1994982 0.2358205 0.2730824 0.3099480 0.3113304 0.3481146 0.3611106 0.3753016 0.4542173 0.4701559 0.4877175 0.4920242 0.5032498 0.5612599 0.6031804 0.6292595 0.7000419 0.7147685 0.8148601 0.8775376 0.9125968 0.9592225 0.9636946 0.9764335 1.0380743 1.0587051 1.1296579 1.1407899 1.1619787 1.1773530 1.1823217 1.1878565 1.2473135 1.2578551 1.2812753 1.3254020 1.3765582 1.3971969 1.5113839 1.5136470 1.6025196 1.6095450 1.6340222 1.7334303 1.7559925 1.7672542 1.8508742 1.8562493 1.8660762 1.9139169 1.9939457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.62000 6850 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842438 -3.3841930 -3.3808191 -3.3807690 -3.3765577 -3.3758188 -2.0033156 -2.0032293 -2.0032224 -2.0031634 -2.0031330 -2.0030546 -2.0023196 -2.0022601 -2.0022076 -2.0021444 -1.4581916 -0.4060720 -0.3948078 -0.3539522 -0.2532976 -0.1993965 0.2444757 0.2559297 0.3120545 0.3209873 0.3273702 0.3617063 0.3750130 0.4446400 0.4675611 0.4744557 0.4786157 0.4896398 0.5852706 0.5944004 0.6445277 0.6960904 0.7248858 0.8161177 0.8623639 0.8856973 0.8968532 0.9336536 1.0484641 1.0698233 1.1384758 1.1503212 1.1571165 1.1639155 1.1740807 1.1932470 1.2232797 1.2515469 1.2584437 1.2811928 1.3174870 1.3593582 1.4090285 1.4302845 1.5128764 1.5240706 1.6158892 1.6653007 1.7220714 1.8016786 1.8502385 1.8764614 1.9438274 1.9451660 1.9866250 1.9976708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.62000 6851 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844579 -3.3841918 -3.3808168 -3.3805531 -3.3765815 -3.3757969 -2.0033127 -2.0032318 -2.0032195 -2.0031627 -2.0031342 -2.0030619 -2.0023239 -2.0022658 -2.0022159 -2.0021533 -1.4584815 -0.4028298 -0.3957242 -0.3547102 -0.2554996 -0.1995813 0.2431157 0.2599254 0.3110575 0.3194524 0.3304448 0.3643980 0.3718983 0.4460735 0.4691351 0.4775120 0.4826877 0.4913325 0.5850010 0.5898686 0.6458593 0.6966106 0.7233398 0.8171909 0.8643879 0.8790150 0.9032983 0.9435906 1.0403781 1.0660765 1.1240863 1.1458377 1.1574697 1.1637430 1.1791243 1.1888856 1.2075897 1.2534709 1.2575881 1.2793640 1.3228543 1.3695681 1.4042267 1.4256215 1.5181679 1.5399209 1.6185890 1.6665397 1.7134277 1.7827268 1.8432655 1.8777887 1.9174055 1.9358180 1.9708780 1.9862734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.62000 6852 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846619 -3.3841718 -3.3808337 -3.3803491 -3.3766018 -3.3757779 -2.0033106 -2.0032438 -2.0032144 -2.0031778 -2.0031344 -2.0030693 -2.0023239 -2.0022780 -2.0022179 -2.0021650 -1.4587314 -0.4021250 -0.3936054 -0.3560959 -0.2575142 -0.1997377 0.2417688 0.2634885 0.3102712 0.3178997 0.3337685 0.3668622 0.3692716 0.4476196 0.4700959 0.4802434 0.4859325 0.4932424 0.5821814 0.5877796 0.6451858 0.6957772 0.7218290 0.8210627 0.8586539 0.8831288 0.9123490 0.9558283 1.0266863 1.0619530 1.1108940 1.1421864 1.1566025 1.1611682 1.1777255 1.1860620 1.2010274 1.2532067 1.2576402 1.2786890 1.3242759 1.3820665 1.4023194 1.4239622 1.5175391 1.5593894 1.6227338 1.6726298 1.7018348 1.7685104 1.8329027 1.8732113 1.8918651 1.9272065 1.9547672 1.9807929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.62000 6853 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848289 -3.3841544 -3.3808482 -3.3801813 -3.3766187 -3.3757622 -2.0033069 -2.0032442 -2.0032067 -2.0031737 -2.0031350 -2.0030694 -2.0023219 -2.0022675 -2.0022157 -2.0021646 -1.4589370 -0.4030439 -0.3894448 -0.3580944 -0.2592603 -0.1998566 0.2406057 0.2664502 0.3097744 0.3163532 0.3370187 0.3664752 0.3696845 0.4493471 0.4704757 0.4825543 0.4878481 0.4956877 0.5760658 0.5897760 0.6420987 0.6953102 0.7203304 0.8223197 0.8573906 0.8911592 0.9218149 0.9687925 1.0143255 1.0484446 1.1027428 1.1396244 1.1519717 1.1608521 1.1713879 1.1853297 1.2008779 1.2518185 1.2576649 1.2793797 1.3238230 1.3855334 1.4018205 1.4359055 1.5179103 1.5744943 1.6243413 1.6842061 1.6886775 1.7601647 1.8185054 1.8560731 1.8802616 1.9202944 1.9400555 1.9795317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.62000 6854 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849566 -3.3841410 -3.3808594 -3.3800536 -3.3766315 -3.3757503 -2.0033085 -2.0032435 -2.0032079 -2.0031794 -2.0031361 -2.0030916 -2.0023167 -2.0022722 -2.0022231 -2.0021680 -1.4590946 -0.4040824 -0.3848893 -0.3606236 -0.2606556 -0.1999387 0.2397029 0.2687216 0.3096164 0.3148421 0.3398801 0.3646654 0.3716023 0.4511823 0.4703270 0.4843570 0.4887382 0.4982569 0.5700846 0.5931753 0.6370210 0.6958367 0.7190193 0.8186615 0.8635739 0.8999281 0.9318654 0.9774445 1.0082659 1.0298374 1.0927299 1.1384099 1.1486212 1.1616553 1.1678881 1.1845595 1.1996582 1.2502793 1.2570193 1.2808476 1.3224611 1.3834822 1.3987165 1.4591076 1.5187231 1.5864850 1.6215311 1.6676324 1.7062520 1.7566194 1.7997414 1.8434102 1.8724901 1.9110080 1.9278797 1.9834343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.62000 6855 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850434 -3.3841315 -3.3808669 -3.3799671 -3.3766403 -3.3757423 -2.0033005 -2.0032450 -2.0031990 -2.0031836 -2.0031427 -2.0030836 -2.0022900 -2.0022657 -2.0022192 -2.0021598 -1.4592012 -0.4048572 -0.3806165 -0.3634356 -0.2616287 -0.1999885 0.2390942 0.2702560 0.3097974 0.3134688 0.3420363 0.3633357 0.3730375 0.4528683 0.4698432 0.4855966 0.4891280 0.5003177 0.5653996 0.5971581 0.6312888 0.6969921 0.7179505 0.8141685 0.8712300 0.9078060 0.9436548 0.9765269 1.0010806 1.0241172 1.0779900 1.1391851 1.1478808 1.1594652 1.1715888 1.1839633 1.1956685 1.2494330 1.2564858 1.2824118 1.3214205 1.3810313 1.3961200 1.4828384 1.5194121 1.5969339 1.6158511 1.6492719 1.7254510 1.7557497 1.7817192 1.8401432 1.8670985 1.8950787 1.9216115 1.9914570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.62000 6856 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850880 -3.3841276 -3.3808710 -3.3799238 -3.3766458 -3.3757384 -2.0033088 -2.0032495 -2.0032029 -2.0031900 -2.0031778 -2.0030884 -2.0023002 -2.0022646 -2.0022305 -2.0021704 -1.4592550 -0.4052622 -0.3775471 -0.3657498 -0.2621287 -0.2000119 0.2387880 0.2710258 0.3101598 0.3124784 0.3431992 0.3626274 0.3737941 0.4539309 0.4694024 0.4862269 0.4892739 0.5014485 0.5628181 0.6002749 0.6270815 0.6979320 0.7172775 0.8114835 0.8759794 0.9124774 0.9572949 0.9737020 0.9829645 1.0364129 1.0623993 1.1402744 1.1479061 1.1566353 1.1782609 1.1832695 1.1898216 1.2486089 1.2559511 1.2828933 1.3206670 1.3794557 1.3948166 1.4990745 1.5192104 1.6058409 1.6104786 1.6345878 1.7388983 1.7558288 1.7692535 1.8426464 1.8669282 1.8776639 1.9189340 1.9995379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.64000 6857 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841304 -3.3840739 -3.3809407 -3.3808854 -3.3765314 -3.3758448 -2.0033154 -2.0032339 -2.0032233 -2.0031527 -2.0031382 -2.0030387 -2.0023205 -2.0022640 -2.0022278 -2.0021439 -1.4578848 -0.4099610 -0.3930659 -0.3535043 -0.2507114 -0.1992925 0.2456497 0.2509801 0.3131703 0.3226468 0.3255249 0.3589007 0.3783372 0.4431057 0.4655619 0.4712288 0.4744352 0.4886858 0.5863629 0.5983228 0.6413984 0.6955187 0.7235089 0.8177529 0.8578400 0.8917536 0.8930708 0.9244420 1.0481111 1.0835650 1.1508413 1.1542394 1.1581070 1.1658057 1.1764294 1.1970079 1.2378699 1.2482051 1.2600703 1.2834129 1.3124448 1.3556990 1.4135855 1.4350598 1.4881210 1.5173592 1.6097473 1.6646232 1.7287698 1.8242796 1.8533360 1.8764559 1.9574511 1.9625353 1.9991742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.64000 6858 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843574 -3.3840736 -3.3809380 -3.3806566 -3.3765567 -3.3758210 -2.0033100 -2.0032316 -2.0032255 -2.0031545 -2.0031378 -2.0030583 -2.0023218 -2.0022696 -2.0022308 -2.0021468 -1.4581729 -0.4058834 -0.3950527 -0.3542525 -0.2526688 -0.1995548 0.2448077 0.2553482 0.3120385 0.3213530 0.3271186 0.3617015 0.3749914 0.4444337 0.4672492 0.4744236 0.4786930 0.4905792 0.5849747 0.5939648 0.6435967 0.6955429 0.7235161 0.8183203 0.8594069 0.8795240 0.9018762 0.9336614 1.0505869 1.0717775 1.1393044 1.1483829 1.1611115 1.1663255 1.1791545 1.1926237 1.2228343 1.2496736 1.2571343 1.2815073 1.3175904 1.3653564 1.4089601 1.4281477 1.5013350 1.5265379 1.6123609 1.6650876 1.7201842 1.8043805 1.8478571 1.8797748 1.9352498 1.9481789 1.9833400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.64000 6859 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845779 -3.3840517 -3.3809564 -3.3804353 -3.3765787 -3.3757991 -2.0033102 -2.0032305 -2.0032166 -2.0031642 -2.0031305 -2.0030583 -2.0023183 -2.0022652 -2.0022153 -2.0021514 -1.4584260 -0.4025495 -0.3957654 -0.3556220 -0.2544881 -0.1998000 0.2438603 0.2594324 0.3110929 0.3198204 0.3293751 0.3644367 0.3719652 0.4458825 0.4683848 0.4773559 0.4824083 0.4923603 0.5834030 0.5894316 0.6438833 0.6938859 0.7235673 0.8216545 0.8558654 0.8778881 0.9114018 0.9457719 1.0428432 1.0664943 1.1225861 1.1447168 1.1594967 1.1677174 1.1828336 1.1882998 1.2092969 1.2519190 1.2559066 1.2804485 1.3193682 1.3802497 1.4048461 1.4233924 1.5043740 1.5455941 1.6175552 1.6690478 1.7093157 1.7876360 1.8383856 1.8823438 1.9037903 1.9381184 1.9685641 1.9962528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.78000 0.64000 6860 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847642 -3.3840328 -3.3809726 -3.3802491 -3.3765975 -3.3757817 -2.0033122 -2.0032449 -2.0032123 -2.0031674 -2.0031337 -2.0030681 -2.0023235 -2.0022711 -2.0022152 -2.0021626 -1.4586398 -0.4018103 -0.3934113 -0.3576065 -0.2561098 -0.2000055 0.2430188 0.2629445 0.3104100 0.3182334 0.3318934 0.3669530 0.3693436 0.4475665 0.4689932 0.4799161 0.4849685 0.4943353 0.5791541 0.5882125 0.6416344 0.6926542 0.7230894 0.8231522 0.8529732 0.8847099 0.9207454 0.9600229 1.0305249 1.0574993 1.1113051 1.1410490 1.1598055 1.1637806 1.1772086 1.1883628 1.2039252 1.2526219 1.2549097 1.2803816 1.3191216 1.3894114 1.4016420 1.4293900 1.5065175 1.5631428 1.6224950 1.6789891 1.6954751 1.7756598 1.8257527 1.8685058 1.8867859 1.9304689 1.9561968 1.9884907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.80000 0.64000 6861 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849117 -3.3840173 -3.3809856 -3.3801010 -3.3766123 -3.3757679 -2.0033094 -2.0032451 -2.0032135 -2.0031708 -2.0031348 -2.0030663 -2.0023183 -2.0022684 -2.0022187 -2.0021619 -1.4588102 -0.4025863 -0.3891765 -0.3601485 -0.2574647 -0.2001620 0.2423550 0.2657512 0.3100562 0.3166388 0.3343864 0.3670616 0.3692408 0.4494948 0.4690738 0.4820082 0.4862464 0.4965348 0.5733595 0.5900751 0.6369735 0.6927430 0.7223155 0.8186227 0.8583105 0.8944094 0.9299079 0.9743834 1.0201507 1.0401714 1.1021963 1.1394055 1.1574153 1.1624092 1.1713160 1.1881444 1.2020881 1.2518677 1.2544684 1.2815220 1.3180723 1.3888747 1.3975850 1.4494092 1.5096577 1.5774923 1.6237676 1.6780238 1.6962596 1.7685717 1.8086927 1.8475265 1.8816216 1.9237118 1.9445620 1.9849926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.64000 6862 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850199 -3.3840062 -3.3809956 -3.3799941 -3.3766235 -3.3757580 -2.0033148 -2.0032484 -2.0032103 -2.0031840 -2.0031530 -2.0030937 -2.0023202 -2.0022759 -2.0022382 -2.0021649 -1.4589343 -0.4034295 -0.3847141 -0.3630841 -0.2584867 -0.2002695 0.2418869 0.2677794 0.3100468 0.3151317 0.3365250 0.3654187 0.3709213 0.4514957 0.4686797 0.4835487 0.4866693 0.4985315 0.5682362 0.5933533 0.6309611 0.6938813 0.7214682 0.8124307 0.8663536 0.9051347 0.9396884 0.9836809 1.0134601 1.0235722 1.0883378 1.1417434 1.1530654 1.1651697 1.1675195 1.1877160 1.1986311 1.2506419 1.2539875 1.2830079 1.3166018 1.3855492 1.3944877 1.4711263 1.5146251 1.5898400 1.6210066 1.6590599 1.7163776 1.7645039 1.7889812 1.8366493 1.8769507 1.9129810 1.9334667 1.9894633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 0.64000 6863 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850858 -3.3839997 -3.3810011 -3.3799290 -3.3766307 -3.3757521 -2.0033031 -2.0032487 -2.0032035 -2.0031953 -2.0031759 -2.0030851 -2.0022908 -2.0022667 -2.0022298 -2.0021637 -1.4590096 -0.4039943 -0.3808628 -0.3659483 -0.2591226 -0.2003313 0.2416140 0.2690002 0.3103031 0.3139089 0.3379805 0.3643705 0.3719993 0.4531521 0.4680743 0.4845074 0.4867306 0.4999004 0.5647855 0.5969048 0.6253909 0.6952013 0.7207451 0.8079726 0.8723775 0.9138579 0.9518224 0.9840600 0.9951309 1.0310848 1.0712365 1.1462975 1.1509937 1.1595203 1.1747936 1.1872240 1.1930978 1.2501926 1.2536610 1.2840455 1.3157232 1.3827022 1.3929580 1.4856911 1.5222527 1.6015622 1.6163055 1.6408156 1.7348238 1.7605891 1.7737224 1.8338949 1.8760146 1.8968057 1.9273829 1.9991590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.727 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.86000 0.64000 6864 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851079 -3.3839974 -3.3810031 -3.3799080 -3.3766330 -3.3757499 -2.0033172 -2.0032500 -2.0032006 -2.0031925 -2.0031808 -2.0030863 -2.0023061 -2.0022743 -2.0022341 -2.0021706 -1.4590349 -0.4041896 -0.3790959 -0.3673779 -0.2593384 -0.2003514 0.2415232 0.2694078 0.3105044 0.3133754 0.3384998 0.3640027 0.3723701 0.4538246 0.4677652 0.4848235 0.4867187 0.5003820 0.5635734 0.5986504 0.6229092 0.6957788 0.7204418 0.8063887 0.8745518 0.9171266 0.9624743 0.9787334 0.9855563 1.0417545 1.0589343 1.1495278 1.1505643 1.1555321 1.1826405 1.1828958 1.1900062 1.2498082 1.2534159 1.2843604 1.3153274 1.3816403 1.3925145 1.4900746 1.5268945 1.6095270 1.6131649 1.6302931 1.7459882 1.7542739 1.7689214 1.8339994 1.8823783 1.8824009 1.9256232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1254.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.389 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.70000 0.66000 6865 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840110 -3.3839492 -3.3810693 -3.3810083 -3.3765043 -3.3758708 -2.0033270 -2.0032503 -2.0032290 -2.0031594 -2.0031507 -2.0030578 -2.0023265 -2.0022738 -2.0022307 -2.0021469 -1.4575848 -0.4139055 -0.3909945 -0.3530663 -0.2485393 -0.1989948 0.2450554 0.2469572 0.3144321 0.3233818 0.3258996 0.3560055 0.3818518 0.4416735 0.4634818 0.4679006 0.4701899 0.4873441 0.5888116 0.6018178 0.6376515 0.6952888 0.7208042 0.8180611 0.8576735 0.8892207 0.8986722 0.9164669 1.0443177 1.0990191 1.1481133 1.1549752 1.1613476 1.1782250 1.1814295 1.2003920 1.2375791 1.2496111 1.2715976 1.2855799 1.3084723 1.3527788 1.4156451 1.4433373 1.4636920 1.5108916 1.6035772 1.6643757 1.7348260 1.8470562 1.8536155 1.8763864 1.9669759 1.9786259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.66000 6866 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842496 -3.3839488 -3.3810651 -3.3807670 -3.3765305 -3.3758452 -2.0033090 -2.0032339 -2.0032237 -2.0031464 -2.0031354 -2.0030426 -2.0023194 -2.0022648 -2.0022280 -2.0021434 -1.4578662 -0.4097732 -0.3932825 -0.3537975 -0.2502535 -0.1992989 0.2458501 0.2504450 0.3131667 0.3229366 0.3254502 0.3588632 0.3783146 0.4428455 0.4651889 0.4712068 0.4746334 0.4895447 0.5862288 0.5978180 0.6407160 0.6947960 0.7220528 0.8198216 0.8559705 0.8805074 0.9024399 0.9244788 1.0510559 1.0853132 1.1463652 1.1541782 1.1634155 1.1683476 1.1834081 1.1964152 1.2376100 1.2466537 1.2584371 1.2836879 1.3126378 1.3617403 1.4116220 1.4347733 1.4797178 1.5169975 1.6063717 1.6642891 1.7266571 1.8261491 1.8520617 1.8795416 1.9523254 1.9597487 1.9976127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.66000 6867 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844856 -3.3839254 -3.3810853 -3.3805303 -3.3765541 -3.3758226 -2.0033141 -2.0032290 -2.0032211 -2.0031489 -2.0031288 -2.0030556 -2.0023196 -2.0022658 -2.0022299 -2.0021526 -1.4581177 -0.4055497 -0.3951119 -0.3551434 -0.2518566 -0.1996158 0.2452966 0.2550418 0.3120544 0.3216540 0.3262982 0.3616797 0.3750557 0.4441044 0.4663737 0.4743031 0.4787417 0.4914827 0.5837341 0.5930404 0.6419774 0.6922216 0.7237900 0.8235604 0.8525054 0.8748594 0.9119041 0.9358015 1.0531410 1.0737825 1.1345501 1.1462252 1.1587020 1.1758923 1.1863696 1.1911190 1.2233863 1.2476633 1.2557425 1.2822622 1.3144831 1.3771597 1.4066172 1.4271452 1.4881871 1.5330073 1.6118560 1.6666481 1.7166524 1.8071066 1.8432762 1.8862186 1.9193768 1.9493418 1.9811666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.66000 6868 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839050 -3.3811031 -3.3803257 -3.3765746 -3.3758029 -2.0033188 -2.0032366 -2.0032166 -2.0031556 -2.0031316 -2.0030595 -2.0023226 -2.0022728 -2.0022145 -2.0021500 -1.4583348 -0.4021048 -0.3956504 -0.3571036 -0.2533132 -0.1999050 0.2448011 0.2591872 0.3111786 0.3201040 0.3277623 0.3643332 0.3721546 0.4456316 0.4671138 0.4770894 0.4818765 0.4933493 0.5806528 0.5892584 0.6406380 0.6900749 0.7247771 0.8257799 0.8479643 0.8794615 0.9212910 0.9500585 1.0460280 1.0652333 1.1205299 1.1414303 1.1579284 1.1746245 1.1853615 1.1900018 1.2113166 1.2497870 1.2545962 1.2816623 1.3145422 1.3916530 1.4013919 1.4266959 1.4934576 1.5513031 1.6188215 1.6733202 1.7040461 1.7920203 1.8314630 1.8825402 1.8936293 1.9409719 1.9680701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.66000 6869 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848580 -3.3838880 -3.3811179 -3.3801583 -3.3765914 -3.3757870 -2.0033145 -2.0032458 -2.0032111 -2.0031648 -2.0031348 -2.0030659 -2.0023232 -2.0022725 -2.0022148 -2.0021608 -1.4585136 -0.4012875 -0.3931278 -0.3596377 -0.2545726 -0.2001438 0.2444379 0.2626496 0.3106112 0.3184772 0.3295193 0.3666849 0.3696858 0.4474940 0.4673512 0.4794510 0.4837152 0.4952977 0.5759410 0.5885413 0.6365477 0.6895267 0.7250649 0.8198845 0.8528265 0.8889954 0.9301024 0.9661633 1.0353354 1.0510995 1.1111025 1.1375720 1.1588391 1.1676931 1.1814094 1.1910438 1.2056849 1.2509217 1.2533234 1.2820980 1.3135180 1.3940629 1.3966960 1.4414053 1.4992558 1.5675291 1.6238215 1.6862970 1.6888542 1.7813502 1.8166614 1.8546179 1.8919559 1.9353502 1.9588406 1.9930988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.66000 6870 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849859 -3.3838747 -3.3811294 -3.3800307 -3.3766046 -3.3757751 -2.0033149 -2.0032478 -2.0032151 -2.0031790 -2.0031496 -2.0030810 -2.0023291 -2.0022898 -2.0022373 -2.0021683 -1.4586507 -0.4019045 -0.3888852 -0.3626309 -0.2555790 -0.2003224 0.2442065 0.2652999 0.3103828 0.3168860 0.3312813 0.3676566 0.3686620 0.4496297 0.4670517 0.4812963 0.4844092 0.4971825 0.5709030 0.5903380 0.6305278 0.6904311 0.7249838 0.8114098 0.8614648 0.9013673 0.9385771 0.9817540 1.0270222 1.0310965 1.0989621 1.1376187 1.1586899 1.1654725 1.1760045 1.1913921 1.2017552 1.2511051 1.2521932 1.2833823 1.3120283 1.3885074 1.3948715 1.4609024 1.5079473 1.5815541 1.6244851 1.6702649 1.7055938 1.7743414 1.7978047 1.8354381 1.8889808 1.9280241 1.9495559 1.9878737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.762 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.66000 6871 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850737 -3.3838660 -3.3811377 -3.3799450 -3.3766140 -3.3757674 -2.0033234 -2.0032518 -2.0032114 -2.0031912 -2.0031763 -2.0030852 -2.0023044 -2.0022784 -2.0022348 -2.0021626 -1.4587435 -0.4025500 -0.3846452 -0.3657903 -0.2562817 -0.2004394 0.2440809 0.2670739 0.3104538 0.3155055 0.3327171 0.3662974 0.3699950 0.4517485 0.4663137 0.4825647 0.4844618 0.4986649 0.5669473 0.5934579 0.6240954 0.6919216 0.7247406 0.8046836 0.8685613 0.9141527 0.9480079 0.9911319 1.0089517 1.0283210 1.0819168 1.1402813 1.1575824 1.1699917 1.1711846 1.1914102 1.1962031 1.2509718 1.2514585 1.2846626 1.3109258 1.3837820 1.3935593 1.4744447 1.5211624 1.5944687 1.6217264 1.6509518 1.7255575 1.7684236 1.7795707 1.8269226 1.8873329 1.9153544 1.9398923 1.9942964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1654.423 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.66000 6872 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851172 -3.3838614 -3.3811416 -3.3799019 -3.3766186 -3.3757634 -2.0033198 -2.0032503 -2.0032121 -2.0031963 -2.0031817 -2.0030880 -2.0023122 -2.0022801 -2.0022327 -2.0021693 -1.4587904 -0.4029099 -0.3815848 -0.3682696 -0.2566428 -0.2004968 0.2440293 0.2679620 0.3106470 0.3146277 0.3335289 0.3655727 0.3707015 0.4532118 0.4655961 0.4832110 0.4843609 0.4994720 0.5648111 0.5962982 0.6194356 0.6930051 0.7245315 0.8010643 0.8724066 0.9223409 0.9603314 0.9842967 0.9974919 1.0396724 1.0642852 1.1420366 1.1589615 1.1648348 1.1791768 1.1875261 1.1929571 1.2509099 1.2513811 1.2854912 1.3102211 1.3812565 1.3929004 1.4800669 1.5330217 1.6067091 1.6184050 1.6337464 1.7428508 1.7574645 1.7720468 1.8247859 1.8901575 1.9002990 1.9353139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.68000 6873 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838852 -3.3838179 -3.3812043 -3.3811357 -3.3764747 -3.3758981 -2.0033329 -2.0032371 -2.0032337 -2.0031390 -2.0031316 -2.0030625 -2.0023401 -2.0022781 -2.0022240 -2.0021382 -1.4572964 -0.4176978 -0.3887987 -0.3526441 -0.2467397 -0.1985785 0.2399750 0.2468697 0.3158358 0.3239674 0.3275320 0.3530659 0.3855341 0.4403935 0.4613754 0.4645277 0.4658841 0.4856229 0.5924072 0.6048702 0.6333658 0.6953015 0.7173461 0.8162237 0.8621200 0.8850287 0.9065983 0.9102675 1.0396781 1.1133337 1.1440383 1.1505247 1.1648569 1.1859316 1.1947464 1.2043955 1.2326966 1.2475497 1.2875139 1.2891553 1.3085643 1.3505018 1.4169283 1.4362853 1.4583178 1.5053942 1.5981160 1.6649424 1.7401842 1.8481760 1.8693798 1.8788618 1.9699429 1.9919116 1.9955861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.294 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.70000 0.68000 6874 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841351 -3.3838190 -3.3811983 -3.3808847 -3.3765034 -3.3758713 -2.0033235 -2.0032496 -2.0032269 -2.0031447 -2.0031405 -2.0030522 -2.0023236 -2.0022727 -2.0022289 -2.0021456 -1.4575663 -0.4137277 -0.3911758 -0.3533522 -0.2482362 -0.1988695 0.2449801 0.2466270 0.3144359 0.3234180 0.3261735 0.3559415 0.3818221 0.4413553 0.4630318 0.4678869 0.4705323 0.4881068 0.5886781 0.6013361 0.6372813 0.6943335 0.7192828 0.8197604 0.8569432 0.8803564 0.9048453 0.9169109 1.0477527 1.1006846 1.1427954 1.1583674 1.1677566 1.1730790 1.1915848 1.2001349 1.2369469 1.2492374 1.2693905 1.2857708 1.3087130 1.3586280 1.4128838 1.4442096 1.4567938 1.5094826 1.6005403 1.6640169 1.7323942 1.8459448 1.8562610 1.8785389 1.9669466 1.9683566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 659.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.72000 0.68000 6875 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843862 -3.3837939 -3.3812195 -3.3806323 -3.3765281 -3.3758470 -2.0033150 -2.0032364 -2.0032236 -2.0031412 -2.0031294 -2.0030405 -2.0023206 -2.0022707 -2.0022278 -2.0021497 -1.4578113 -0.4094402 -0.3933105 -0.3546677 -0.2496236 -0.1992202 0.2460856 0.2503032 0.3131557 0.3227298 0.3253322 0.3588016 0.3783565 0.4423660 0.4642072 0.4711256 0.4750043 0.4903187 0.5848229 0.5968598 0.6395397 0.6908227 0.7223668 0.8251490 0.8517521 0.8728907 0.9133514 0.9266975 1.0544018 1.0875204 1.1382852 1.1531935 1.1599109 1.1778211 1.1928106 1.1948055 1.2384335 1.2445472 1.2559849 1.2840421 1.3101541 1.3737311 1.4072313 1.4348884 1.4695930 1.5221992 1.6059376 1.6653227 1.7234026 1.8261516 1.8485549 1.8874217 1.9349896 1.9594190 1.9948264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.68000 6876 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846082 -3.3837716 -3.3812392 -3.3804109 -3.3765502 -3.3758263 -2.0033198 -2.0032340 -2.0032217 -2.0031501 -2.0031316 -2.0030531 -2.0023186 -2.0022676 -2.0022301 -2.0021503 -1.4580270 -0.4050779 -0.3949817 -0.3565950 -0.2508935 -0.1995740 0.2458926 0.2550902 0.3120836 0.3215808 0.3252865 0.3615296 0.3752242 0.4436337 0.4650007 0.4741024 0.4786481 0.4923243 0.5811828 0.5922771 0.6391744 0.6876842 0.7248361 0.8301486 0.8436772 0.8752055 0.9229551 0.9399743 1.0557330 1.0754225 1.1288192 1.1419451 1.1578923 1.1826961 1.1899610 1.1935328 1.2242339 1.2453665 1.2543979 1.2829418 1.3101964 1.3913083 1.4005268 1.4292618 1.4790683 1.5396013 1.6137318 1.6695386 1.7121687 1.8084757 1.8367576 1.8943694 1.9021450 1.9501506 1.9796736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.76000 0.68000 6877 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847945 -3.3837524 -3.3812558 -3.3802248 -3.3765693 -3.3758074 -2.0033144 -2.0032314 -2.0032155 -2.0031491 -2.0031443 -2.0030564 -2.0023185 -2.0022740 -2.0022254 -2.0021468 -1.4582093 -0.4015023 -0.3953825 -0.3591047 -0.2520172 -0.1998903 0.2458183 0.2593251 0.3112922 0.3201062 0.3258897 0.3639908 0.3725044 0.4452894 0.4653578 0.4767119 0.4810716 0.4942443 0.5773076 0.5891562 0.6357931 0.6863466 0.7264701 0.8230561 0.8479261 0.8838573 0.9318270 0.9562544 1.0492834 1.0626208 1.1190657 1.1355806 1.1573793 1.1764965 1.1914711 1.1927820 1.2126230 1.2472301 1.2538796 1.2829247 1.3093638 1.3933381 1.4006820 1.4365849 1.4879123 1.5569215 1.6216721 1.6789552 1.6983947 1.7947724 1.8229635 1.8661855 1.9014805 1.9451488 1.9680724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.68000 6878 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849423 -3.3837370 -3.3812692 -3.3800773 -3.3765841 -3.3757935 -2.0033193 -2.0032409 -2.0032099 -2.0031687 -2.0031531 -2.0030632 -2.0023225 -2.0022801 -2.0022318 -2.0021608 -1.4583549 -0.4005618 -0.3927722 -0.3621145 -0.2529546 -0.2001458 0.2458554 0.2627694 0.3108119 0.3185565 0.3268358 0.3660257 0.3703062 0.4473540 0.4651566 0.4788434 0.4822158 0.4960882 0.5729737 0.5886519 0.6299824 0.6868263 0.7276014 0.8118012 0.8574613 0.8965042 0.9398554 0.9739923 1.0394795 1.0450328 1.1091236 1.1323559 1.1582753 1.1709501 1.1874348 1.1944307 1.2058116 1.2479810 1.2533024 1.2837810 1.3079109 1.3863780 1.4002242 1.4533961 1.4996510 1.5723854 1.6259724 1.6817845 1.6948783 1.7846307 1.8065464 1.8390614 1.9011020 1.9414529 1.9616770 1.9937480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.68000 6879 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837274 -3.3812790 -3.3799699 -3.3765949 -3.3757843 -2.0033233 -2.0032491 -2.0032221 -2.0031838 -2.0031684 -2.0030650 -2.0023123 -2.0022830 -2.0022331 -2.0021557 -1.4584609 -0.4010073 -0.3886151 -0.3654275 -0.2536621 -0.2003301 0.2459514 0.2652747 0.3106266 0.3171355 0.3278318 0.3672725 0.3689525 0.4496920 0.4643591 0.4804272 0.4824403 0.4976553 0.5690142 0.5904257 0.6230832 0.6882724 0.7284575 0.8023424 0.8655933 0.9117425 0.9474731 0.9904779 1.0218002 1.0349014 1.0932767 1.1330271 1.1612300 1.1706162 1.1813601 1.1951602 1.1999081 1.2481443 1.2529622 1.2849475 1.3065672 1.3807049 1.3981708 1.4662769 1.5168208 1.5864181 1.6257733 1.6631616 1.7146481 1.7767215 1.7875727 1.8231884 1.8995243 1.9321450 1.9551267 1.9895822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.68000 6880 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851166 -3.3837203 -3.3812852 -3.3799055 -3.3766021 -3.3757783 -2.0033247 -2.0032502 -2.0032177 -2.0031898 -2.0031774 -2.0030830 -2.0023060 -2.0022800 -2.0022341 -2.0021613 -1.4585253 -0.4014572 -0.3848175 -0.3685314 -0.2541028 -0.2004403 0.2460442 0.2667883 0.3106521 0.3160862 0.3285921 0.3670368 0.3691259 0.4518555 0.4632142 0.4813990 0.4822969 0.4987016 0.5663294 0.5933411 0.6168503 0.6896727 0.7290528 0.7960915 0.8708363 0.9255188 0.9566602 0.9937654 1.0075594 1.0370445 1.0745458 1.1342621 1.1648387 1.1755204 1.1757484 1.1920823 1.1960678 1.2481797 1.2527984 1.2863127 1.3055994 1.3770519 1.3968557 1.4725891 1.5347886 1.6000794 1.6226959 1.6442865 1.7336550 1.7653535 1.7758567 1.8171248 1.8998330 1.9183041 1.9479610 1.9989918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.859 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.68000 6881 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851386 -3.3837180 -3.3812875 -3.3798843 -3.3766045 -3.3757762 -2.0033252 -2.0032551 -2.0032165 -2.0031909 -2.0031830 -2.0030884 -2.0023221 -2.0022867 -2.0022326 -2.0021683 -1.4585469 -0.4016240 -0.3830736 -0.3700267 -0.2542525 -0.2004768 0.2460811 0.2672921 0.3107002 0.3156852 0.3288756 0.3667538 0.3693811 0.4528439 0.4625796 0.4817238 0.4821978 0.4990653 0.5653884 0.5950337 0.6140095 0.6902391 0.7292723 0.7938970 0.8726447 0.9310382 0.9665945 0.9809160 1.0079062 1.0454466 1.0613438 1.1346737 1.1675462 1.1717607 1.1832964 1.1842222 1.1962370 1.2481193 1.2527296 1.2866365 1.3052214 1.3757883 1.3963841 1.4743854 1.5429239 1.6095717 1.6198935 1.6329968 1.7479637 1.7519516 1.7737464 1.8157124 1.9028819 1.9088496 1.9454506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.70000 6882 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837532 -3.3836813 -3.3813428 -3.3812691 -3.3764448 -3.3759265 -2.0033335 -2.0032438 -2.0032339 -2.0031380 -2.0031202 -2.0030488 -2.0023123 -2.0022570 -2.0022176 -2.0021221 -1.4570242 -0.4212463 -0.3865758 -0.3522455 -0.2452412 -0.1981456 0.2345821 0.2469179 0.3173794 0.3251777 0.3293108 0.3501059 0.3893794 0.4392928 0.4592967 0.4611592 0.4615192 0.4835867 0.5967943 0.6074965 0.6287249 0.6953919 0.7137116 0.8132363 0.8692750 0.8804709 0.9061104 0.9158819 1.0348728 1.1225829 1.1428001 1.1456046 1.1663615 1.1892569 1.2086819 1.2100776 1.2283744 1.2442361 1.2894327 1.2959192 1.3229781 1.3482580 1.4099168 1.4218486 1.4720018 1.5015700 1.5930923 1.6660430 1.7439643 1.8356775 1.8836004 1.8909677 1.9627827 1.9784966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.68000 0.70000 6883 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836836 -3.3813368 -3.3810086 -3.3764742 -3.3758985 -2.0033299 -2.0032394 -2.0032316 -2.0031436 -2.0031343 -2.0030558 -2.0023290 -2.0022711 -2.0022261 -2.0021295 -1.4572780 -0.4175306 -0.3889460 -0.3529237 -0.2465660 -0.1983511 0.2397147 0.2466804 0.3158435 0.3239606 0.3279171 0.3529748 0.3854967 0.4400139 0.4608130 0.4645091 0.4664263 0.4862914 0.5920166 0.6045650 0.6333977 0.6940720 0.7157583 0.8177073 0.8621588 0.8790869 0.9059266 0.9145216 1.0434318 1.1144861 1.1388266 1.1560661 1.1685070 1.1824346 1.2014938 1.2054159 1.2322930 1.2471067 1.2852123 1.2898318 1.3083796 1.3558934 1.4142469 1.4321131 1.4577029 1.5038154 1.5951143 1.6644638 1.7372060 1.8491154 1.8699089 1.8807352 1.9697129 1.9799240 1.9976553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.70000 6884 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842793 -3.3836577 -3.3813592 -3.3807420 -3.3765006 -3.3758727 -2.0033171 -2.0032308 -2.0032290 -2.0031382 -2.0031348 -2.0030485 -2.0023247 -2.0022666 -2.0022255 -2.0021282 -1.4575118 -0.4133983 -0.3911736 -0.3542026 -0.2477615 -0.1986787 0.2449668 0.2466426 0.3143973 0.3227915 0.3266747 0.3558507 0.3818395 0.4407187 0.4619364 0.4678437 0.4712468 0.4887654 0.5867146 0.6006539 0.6366434 0.6897064 0.7195649 0.8245725 0.8559452 0.8713357 0.9129884 0.9214500 1.0518472 1.1026009 1.1348495 1.1597837 1.1658650 1.1769918 1.1974350 1.2025656 1.2367554 1.2491019 1.2655386 1.2859362 1.3070100 1.3702782 1.4078322 1.4451143 1.4497861 1.5134804 1.5999964 1.6648328 1.7293041 1.8422603 1.8549056 1.8874801 1.9488415 1.9666240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.110 77.943 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.06000 0.72000 0.70000 6885 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845173 -3.3836339 -3.3813803 -3.3805045 -3.3765247 -3.3758503 -2.0033238 -2.0032404 -2.0032307 -2.0031457 -2.0031350 -2.0030475 -2.0023276 -2.0022714 -2.0022299 -2.0021457 -1.4577211 -0.4089687 -0.3931461 -0.3560884 -0.2488448 -0.1990577 0.2463098 0.2506312 0.3131303 0.3216697 0.3255838 0.3586245 0.3784831 0.4416581 0.4627610 0.4709886 0.4753489 0.4910044 0.5818680 0.5960284 0.6373015 0.6855783 0.7231244 0.8331491 0.8439174 0.8717627 0.9244378 0.9312708 1.0577700 1.0898789 1.1299117 1.1487308 1.1592747 1.1851970 1.1919620 1.2012070 1.2399300 1.2415712 1.2534799 1.2841570 1.3066704 1.3888460 1.3997178 1.4360228 1.4639779 1.5287475 1.6078548 1.6672983 1.7194885 1.8243143 1.8428651 1.8987018 1.9154127 1.9579643 1.9922890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.70000 6886 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847220 -3.3836128 -3.3813983 -3.3803003 -3.3765455 -3.3758310 -2.0033249 -2.0032399 -2.0032268 -2.0031489 -2.0031422 -2.0030524 -2.0023180 -2.0022721 -2.0022425 -2.0021455 -1.4579021 -0.4044799 -0.3946596 -0.3585612 -0.2498113 -0.1994306 0.2464578 0.2556436 0.3121041 0.3205526 0.3247554 0.3611752 0.3755191 0.4429928 0.4631996 0.4738159 0.4783352 0.4930721 0.5777083 0.5916333 0.6347510 0.6833565 0.7259877 0.8283717 0.8442594 0.8792796 0.9344092 0.9459953 1.0575507 1.0768322 1.1235286 1.1365098 1.1576993 1.1837086 1.1922996 1.2002677 1.2242140 1.2433501 1.2534885 1.2834807 1.3058008 1.3906183 1.4043817 1.4360340 1.4761278 1.5460424 1.6174828 1.6735457 1.7074606 1.8082312 1.8288372 1.8800827 1.9091423 1.9512352 1.9785778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.70000 6887 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835955 -3.3814134 -3.3801332 -3.3765621 -3.3758149 -2.0033214 -2.0032305 -2.0032197 -2.0031603 -2.0031471 -2.0030511 -2.0023167 -2.0022682 -2.0022423 -2.0021403 -1.4580514 -0.4007578 -0.3949649 -0.3615595 -0.2506403 -0.1997567 0.2467167 0.2600317 0.3113369 0.3194173 0.3242985 0.3633686 0.3730336 0.4448091 0.4631151 0.4762154 0.4800171 0.4950001 0.5739944 0.5887845 0.6293373 0.6832541 0.7284483 0.8143114 0.8548034 0.8913154 0.9425895 0.9640988 1.0495287 1.0618893 1.1174582 1.1282882 1.1569350 1.1778092 1.1953357 1.1980965 1.2123345 1.2447445 1.2537754 1.2839431 1.3044726 1.3825153 1.4070026 1.4489754 1.4901955 1.5625515 1.6253085 1.6854169 1.6929185 1.7953409 1.8135624 1.8484317 1.9122320 1.9511585 1.9678724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.70000 6888 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850183 -3.3835829 -3.3814251 -3.3800057 -3.3765749 -3.3758022 -2.0033229 -2.0032429 -2.0032325 -2.0031730 -2.0031660 -2.0030635 -2.0023264 -2.0022683 -2.0022399 -2.0021523 -1.4581659 -0.3996458 -0.3923697 -0.3649447 -0.2513013 -0.2000123 0.2470342 0.2635099 0.3108149 0.3183365 0.3241925 0.3650573 0.3711400 0.4470888 0.4623738 0.4780952 0.4805814 0.4966910 0.5705772 0.5883872 0.6222702 0.6844660 0.7308079 0.8020041 0.8638814 0.9071185 0.9496925 0.9832285 1.0333281 1.0493944 1.1046853 1.1258432 1.1593447 1.1751899 1.1920473 1.1981208 1.2043012 1.2453375 1.2540678 1.2851918 1.3027380 1.3756625 1.4046704 1.4615039 1.5099796 1.5776439 1.6282416 1.6757221 1.7032700 1.7850660 1.7964936 1.8242702 1.9113041 1.9475119 1.9654956 1.9915337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 725.926 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.80000 0.70000 6889 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851059 -3.3835739 -3.3814335 -3.3799194 -3.3765838 -3.3757943 -2.0033215 -2.0032418 -2.0032308 -2.0031843 -2.0031655 -2.0030627 -2.0023131 -2.0022691 -2.0022334 -2.0021531 -1.4582436 -0.3999099 -0.3884411 -0.3683911 -0.2517632 -0.2001857 0.2473201 0.2658985 0.3105064 0.3174705 0.3242999 0.3660882 0.3699735 0.4496202 0.4609770 0.4793937 0.4805251 0.4979536 0.5678414 0.5902316 0.6150645 0.6859617 0.7330084 0.7925871 0.8703316 0.9245925 0.9563506 0.9989352 1.0141780 1.0432722 1.0861481 1.1263318 1.1658443 1.1759604 1.1862589 1.1965492 1.1989750 1.2455129 1.2543114 1.2865870 1.3014697 1.3708087 1.4025761 1.4684960 1.5324589 1.5921613 1.6265504 1.6573100 1.7230036 1.7744243 1.7806340 1.8120399 1.9101206 1.9353357 1.9621231 1.9917679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.70000 6890 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851496 -3.3835691 -3.3814379 -3.3798766 -3.3765886 -3.3757899 -2.0033244 -2.0032343 -2.0032249 -2.0031849 -2.0031751 -2.0030793 -2.0023011 -2.0022834 -2.0022295 -2.0021589 -1.4582828 -0.4001723 -0.3854519 -0.3710079 -0.2520008 -0.2002731 0.2474889 0.2671085 0.3103687 0.3169870 0.3244210 0.3664567 0.3695353 0.4517030 0.4594888 0.4800489 0.4803511 0.4986278 0.5663346 0.5928025 0.6097327 0.6869299 0.7344755 0.7873212 0.8736849 0.9375751 0.9654732 0.9874427 1.0165829 1.0452491 1.0682429 1.1267280 1.1724815 1.1799468 1.1813808 1.1882695 1.1995607 1.2455471 1.2543363 1.2875216 1.3007058 1.3682873 1.4015045 1.4714585 1.5485735 1.6060022 1.6217584 1.6415645 1.7399343 1.7589261 1.7757640 1.8077718 1.9103121 1.9242715 1.9572385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.72000 6891 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836164 -3.3835402 -3.3814859 -3.3814078 -3.3764140 -3.3759557 -2.0033233 -2.0032550 -2.0032314 -2.0031415 -2.0031017 -2.0030307 -2.0022917 -2.0022620 -2.0022160 -2.0021109 -1.4567726 -0.4244950 -0.3843944 -0.3518768 -0.2439521 -0.1978139 0.2293896 0.2469733 0.3190522 0.3268512 0.3310311 0.3471586 0.3933580 0.4383881 0.4570952 0.4572139 0.4579316 0.4813417 0.6012296 0.6097457 0.6242944 0.6953365 0.7103763 0.8102426 0.8759371 0.8771613 0.9038410 0.9268212 1.0301739 1.1221690 1.1405904 1.1490121 1.1652757 1.1910204 1.2125328 1.2190711 1.2262525 1.2445299 1.2912679 1.2960349 1.3445790 1.3457040 1.3884920 1.4250594 1.4881388 1.5000963 1.5888920 1.6674354 1.7452468 1.8176198 1.8883806 1.9107354 1.9427911 1.9713822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.116 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.66000 0.72000 6892 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838864 -3.3835432 -3.3814793 -3.3811388 -3.3764445 -3.3759269 -2.0033361 -2.0032465 -2.0032332 -2.0031427 -2.0031239 -2.0030449 -2.0023117 -2.0022731 -2.0022185 -2.0021252 -1.4570060 -0.4210893 -0.3866915 -0.3525191 -0.2451658 -0.1978509 0.2343453 0.2466905 0.3173833 0.3251716 0.3297429 0.3499961 0.3893260 0.4388425 0.4585088 0.4611117 0.4624150 0.4841664 0.5956624 0.6076752 0.6293087 0.6938876 0.7120270 0.8148418 0.8690275 0.8773158 0.9032707 0.9202114 1.0388475 1.1217731 1.1391688 1.1515892 1.1688799 1.1875187 1.2073362 1.2164101 1.2287862 1.2436272 1.2881375 1.2964789 1.3211999 1.3531956 1.4076163 1.4184972 1.4715326 1.5005626 1.5902656 1.6654804 1.7405037 1.8381519 1.8810576 1.8929469 1.9645240 1.9776021 1.9927261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.72000 6893 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841657 -3.3835164 -3.3815028 -3.3808587 -3.3764721 -3.3759000 -2.0033274 -2.0032384 -2.0032293 -2.0031374 -2.0031303 -2.0030459 -2.0023088 -2.0022676 -2.0022197 -2.0021240 -1.4572238 -0.4172043 -0.3889186 -0.3537551 -0.2462127 -0.1980829 0.2397885 0.2465244 0.3157729 0.3233968 0.3285407 0.3528618 0.3854861 0.4392044 0.4595881 0.4645132 0.4675194 0.4868342 0.5890263 0.6045213 0.6334121 0.6888556 0.7158737 0.8224639 0.8637856 0.8701853 0.9075696 0.9237875 1.0480541 1.1148064 1.1322307 1.1581639 1.1737836 1.1785418 1.2010196 1.2123842 1.2327183 1.2464123 1.2802799 1.2904180 1.3072401 1.3667520 1.4092203 1.4295809 1.4572768 1.5074115 1.5944070 1.6652105 1.7339421 1.8474676 1.8658566 1.8888144 1.9609277 1.9689174 1.9982739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1087.009 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.70000 0.72000 6894 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844184 -3.3834913 -3.3815254 -3.3806060 -3.3764977 -3.3758756 -2.0033268 -2.0032355 -2.0032281 -2.0031510 -2.0031320 -2.0030467 -2.0023092 -2.0022702 -2.0022337 -2.0021342 -1.4574220 -0.4129233 -0.3909855 -0.3555926 -0.2471309 -0.1984299 0.2451042 0.2469391 0.3143195 0.3216164 0.3273342 0.3556565 0.3819198 0.4397667 0.4604353 0.4677856 0.4720283 0.4893107 0.5829080 0.6001203 0.6350871 0.6838312 0.7199059 0.8316697 0.8516419 0.8691342 0.9189710 0.9309394 1.0562202 1.1043150 1.1269132 1.1589686 1.1605042 1.1845976 1.1951611 1.2093179 1.2367392 1.2491469 1.2603182 1.2859209 1.3045544 1.3853836 1.3995785 1.4430975 1.4512328 1.5197744 1.6017575 1.6666030 1.7257531 1.8376838 1.8502778 1.8995004 1.9283732 1.9639970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.72000 6895 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846409 -3.3834690 -3.3815452 -3.3803839 -3.3765200 -3.3758549 -2.0033277 -2.0032427 -2.0032350 -2.0031469 -2.0031330 -2.0030449 -2.0023056 -2.0022638 -2.0022351 -2.0021426 -1.4575969 -0.4083683 -0.3927877 -0.3580178 -0.2479391 -0.1988193 0.2463999 0.2515554 0.3130657 0.3199630 0.3260857 0.3582733 0.3787190 0.4407127 0.4609547 0.4708024 0.4755391 0.4915955 0.5778616 0.5951514 0.6334605 0.6806932 0.7235774 0.8345698 0.8432049 0.8755689 0.9341313 0.9393537 1.0605874 1.0922316 1.1219900 1.1438462 1.1590476 1.1889241 1.1914520 1.2071256 1.2375030 1.2416221 1.2521116 1.2841941 1.3032571 1.3882606 1.4054273 1.4400184 1.4647533 1.5356364 1.6118505 1.6704134 1.7155568 1.8212208 1.8357987 1.8937168 1.9138657 1.9560925 1.9903309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 825.322 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.72000 6896 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848270 -3.3834494 -3.3815625 -3.3801987 -3.3765387 -3.3758367 -2.0033243 -2.0032448 -2.0032165 -2.0031631 -2.0031437 -2.0030487 -2.0022938 -2.0022775 -2.0022382 -2.0021389 -1.4577450 -0.4037723 -0.3941442 -0.3609844 -0.2486386 -0.1991940 0.2468188 0.2568605 0.3119837 0.3186289 0.3248130 0.3605881 0.3759620 0.4421543 0.4609957 0.4734348 0.4777908 0.4937028 0.5740262 0.5906709 0.6286099 0.6798904 0.7270973 0.8191855 0.8537233 0.8865274 0.9459809 0.9536468 1.0572692 1.0788570 1.1181189 1.1315297 1.1567623 1.1832350 1.1960007 1.2050600 1.2224930 1.2423217 1.2535698 1.2838148 1.3017132 1.3785872 1.4135323 1.4476251 1.4803494 1.5523994 1.6223100 1.6783935 1.7030491 1.8064084 1.8198408 1.8612313 1.9213067 1.9540251 1.9775987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.76000 0.72000 6897 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849756 -3.3834344 -3.3815763 -3.3800514 -3.3765535 -3.3758227 -2.0033260 -2.0032413 -2.0032138 -2.0031673 -2.0031590 -2.0030659 -2.0023083 -2.0022944 -2.0022418 -2.0021447 -1.4578634 -0.3998992 -0.3943976 -0.3643904 -0.2492158 -0.1995132 0.2472913 0.2614854 0.3109980 0.3178267 0.3235366 0.3624849 0.3737413 0.4441463 0.4603846 0.4755936 0.4788124 0.4955762 0.5711656 0.5878761 0.6216131 0.6807050 0.7308553 0.8046136 0.8634935 0.9017142 0.9533522 0.9733240 1.0442983 1.0660478 1.1145537 1.1202269 1.1567733 1.1800963 1.1977033 1.2024389 1.2105805 1.2430888 1.2546414 1.2848139 1.2999263 1.3702570 1.4120632 1.4598373 1.5014500 1.5683898 1.6288690 1.6871178 1.6933297 1.7938483 1.8038151 1.8315991 1.9217488 1.9602786 1.9669672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 885.252 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.72000 6898 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850843 -3.3834234 -3.3815859 -3.3799443 -3.3765644 -3.3758119 -2.0033286 -2.0032359 -2.0032266 -2.0031804 -2.0031609 -2.0030518 -2.0022880 -2.0022721 -2.0022293 -2.0021501 -1.4579497 -0.3985622 -0.3919559 -0.3680157 -0.2496501 -0.1997525 0.2477472 0.2650622 0.3101064 0.3176548 0.3223117 0.3638519 0.3721537 0.4466402 0.4590006 0.4772036 0.4789796 0.4970845 0.5689308 0.5876352 0.6138761 0.6820941 0.7349922 0.7920672 0.8709654 0.9201989 0.9593966 0.9934542 1.0246545 1.0567672 1.0981898 1.1185677 1.1623306 1.1798116 1.1954518 1.2011872 1.2016071 1.2433543 1.2556041 1.2865908 1.2982866 1.3639971 1.4093909 1.4676667 1.5269031 1.5836453 1.6296587 1.6708085 1.7115871 1.7829321 1.7877468 1.8111270 1.9197353 1.9509034 1.9729025 1.9884577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.80000 0.72000 6899 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851501 -3.3834169 -3.3815919 -3.3798793 -3.3765711 -3.3758058 -2.0033272 -2.0032355 -2.0032256 -2.0031857 -2.0031658 -2.0030551 -2.0022863 -2.0022694 -2.0022310 -2.0021507 -1.4580022 -0.3986377 -0.3884884 -0.3713163 -0.2499207 -0.1998995 0.2480784 0.2673202 0.3094470 0.3179550 0.3212627 0.3646336 0.3712409 0.4493629 0.4569634 0.4781947 0.4788231 0.4980621 0.5673577 0.5896622 0.6068839 0.6832407 0.7388759 0.7828619 0.8756439 0.9389251 0.9650375 0.9982442 1.0170386 1.0510415 1.0792795 1.1187085 1.1709104 1.1813216 1.1903212 1.1932472 1.2015517 1.2434117 1.2561693 1.2882119 1.2970792 1.3600596 1.4076325 1.4715778 1.5493170 1.5986438 1.6254761 1.6541154 1.7299584 1.7678896 1.7783692 1.8021291 1.9175585 1.9392686 1.9688435 1.9969930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 883.262 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.82000 0.72000 6900 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851722 -3.3834149 -3.3815941 -3.3798584 -3.3765735 -3.3758038 -2.0033334 -2.0032360 -2.0032280 -2.0031856 -2.0031719 -2.0030756 -2.0022911 -2.0022789 -2.0022304 -2.0021572 -1.4580198 -0.3987347 -0.3868091 -0.3728686 -0.2500127 -0.1999493 0.2481991 0.2680907 0.3092004 0.3182179 0.3207700 0.3648744 0.3709497 0.4510444 0.4555066 0.4785204 0.4787237 0.4983989 0.5667836 0.5914571 0.6034238 0.6836731 0.7406561 0.7792585 0.8772440 0.9482770 0.9724516 0.9834163 1.0262263 1.0490214 1.0687682 1.1187370 1.1778187 1.1832025 1.1840732 1.1895079 1.2016592 1.2433587 1.2562330 1.2885160 1.2965273 1.3587030 1.4070192 1.4727677 1.5587951 1.6100466 1.6189243 1.6454310 1.7404718 1.7577924 1.7760407 1.7993513 1.9163136 1.9345500 1.9659700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.74000 6901 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834755 -3.3833948 -3.3816336 -3.3815507 -3.3763808 -3.3759862 -2.0033325 -2.0032594 -2.0032293 -2.0031345 -2.0030952 -2.0030336 -2.0022921 -2.0022646 -2.0022055 -2.0020976 -1.4565457 -0.4274028 -0.3823137 -0.3515441 -0.2427721 -0.1977026 0.2246101 0.2471678 0.3208454 0.3286789 0.3326425 0.3442560 0.3974644 0.4376848 0.4526270 0.4544554 0.4556375 0.4790044 0.6038141 0.6116996 0.6218329 0.6948847 0.7076989 0.8078460 0.8720371 0.8846450 0.9030794 0.9394005 1.0257769 1.1169581 1.1355136 1.1572849 1.1608395 1.1917193 1.2156525 1.2170369 1.2262249 1.2537013 1.2928325 1.2961527 1.3425251 1.3552056 1.3783517 1.4331537 1.5016086 1.5054749 1.5858663 1.6692813 1.7414771 1.7984953 1.8906458 1.9171702 1.9272100 1.9736024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.080 103.243 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.64000 0.74000 6902 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837538 -3.3833985 -3.3816255 -3.3812733 -3.3764119 -3.3759559 -2.0033225 -2.0032495 -2.0032218 -2.0031442 -2.0031112 -2.0030285 -2.0022989 -2.0022599 -2.0022086 -2.0020998 -1.4567545 -0.4243475 -0.3844808 -0.3521450 -0.2439424 -0.1974871 0.2291883 0.2467253 0.3190488 0.3268320 0.3315067 0.3470357 0.3932966 0.4378541 0.4558888 0.4577435 0.4587977 0.4818548 0.5986130 0.6109157 0.6256439 0.6936221 0.7085331 0.8121660 0.8720155 0.8787649 0.9019349 0.9294037 1.0343248 1.1194226 1.1435317 1.1497839 1.1669865 1.1898324 1.2114314 1.2230813 1.2281761 1.2443926 1.2893367 1.2973329 1.3393517 1.3522420 1.3875556 1.4229416 1.4862206 1.5010373 1.5862276 1.6669511 1.7415235 1.8202128 1.8866180 1.9088472 1.9471888 1.9707500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.74000 6903 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840450 -3.3833708 -3.3816505 -3.3809823 -3.3764409 -3.3759280 -2.0033281 -2.0032428 -2.0032197 -2.0031338 -2.0031221 -2.0030426 -2.0023081 -2.0022709 -2.0022101 -2.0021105 -1.4569520 -0.4207659 -0.3866424 -0.3533327 -0.2448975 -0.1975419 0.2344824 0.2464072 0.3172737 0.3247074 0.3304425 0.3498661 0.3892772 0.4378368 0.4571538 0.4611822 0.4638862 0.4846214 0.5911533 0.6086543 0.6300825 0.6882184 0.7118109 0.8202314 0.8676818 0.8742421 0.9027108 0.9291222 1.0438286 1.1172444 1.1374894 1.1539515 1.1742989 1.1838124 1.2051470 1.2224565 1.2304619 1.2421399 1.2842872 1.2965174 1.3183656 1.3627693 1.4107547 1.4124279 1.4705346 1.5047254 1.5894958 1.6662284 1.7371478 1.8396351 1.8775244 1.8937422 1.9686169 1.9710447 1.9793610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.74000 6904 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843125 -3.3833443 -3.3816744 -3.3807142 -3.3764678 -3.3759024 -2.0033317 -2.0032363 -2.0032213 -2.0031479 -2.0031244 -2.0030436 -2.0023053 -2.0022636 -2.0022192 -2.0021200 -1.4571345 -0.4167241 -0.3887143 -0.3551156 -0.2456898 -0.1977853 0.2402430 0.2463810 0.3156400 0.3223939 0.3293177 0.3526588 0.3855147 0.4379971 0.4580587 0.4645404 0.4687157 0.4872663 0.5840501 0.6045266 0.6326352 0.6824649 0.7156967 0.8297144 0.8609167 0.8685514 0.9111252 0.9348281 1.0531662 1.1124887 1.1281696 1.1581134 1.1697067 1.1841208 1.1981024 1.2172635 1.2338188 1.2458906 1.2738007 1.2905009 1.3055670 1.3810329 1.4008359 1.4325549 1.4585334 1.5135547 1.5959424 1.6668963 1.7306241 1.8443488 1.8604415 1.8974380 1.9398612 1.9677196 1.9985306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.74000 6905 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3833211 -3.3816960 -3.3804769 -3.3764913 -3.3758799 -2.0033380 -2.0032356 -2.0032241 -2.0031549 -2.0031247 -2.0030466 -2.0023109 -2.0022699 -2.0022227 -2.0021222 -1.4572985 -0.4123108 -0.3906107 -0.3574845 -0.2463586 -0.1981352 0.2451905 0.2477156 0.3141875 0.3200527 0.3280593 0.3553139 0.3820809 0.4385142 0.4586509 0.4677019 0.4727011 0.4897602 0.5780418 0.5992474 0.6319666 0.6784469 0.7196432 0.8367293 0.8488424 0.8732697 0.9250673 0.9424887 1.0604175 1.1047377 1.1205003 1.1533264 1.1601736 1.1904520 1.1921480 1.2128443 1.2367094 1.2495087 1.2554013 1.2858490 1.3021666 1.3876441 1.4034299 1.4453413 1.4566506 1.5267240 1.6055424 1.6691342 1.7223268 1.8327075 1.8441487 1.9050819 1.9143823 1.9609999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.74000 6906 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847557 -3.3833003 -3.3817147 -3.3802729 -3.3765126 -3.3758605 -2.0033324 -2.0032298 -2.0032205 -2.0031608 -2.0031344 -2.0030388 -2.0022999 -2.0022806 -2.0022336 -2.0021291 -1.4574406 -0.4076523 -0.3922365 -0.3604036 -0.2469263 -0.1985188 0.2462927 0.2531118 0.3128176 0.3179883 0.3266431 0.3577250 0.3790690 0.4395193 0.4588156 0.4705429 0.4755225 0.4920808 0.5735583 0.5937186 0.6278169 0.6768694 0.7237644 0.8257746 0.8544566 0.8827430 0.9424260 0.9505320 1.0620518 1.0940857 1.1150513 1.1397471 1.1575772 1.1865310 1.1959977 1.2094552 1.2324264 1.2430544 1.2527911 1.2841676 1.3001150 1.3762589 1.4182400 1.4492733 1.4711351 1.5425644 1.6172202 1.6739553 1.7119054 1.8171564 1.8274928 1.8745324 1.9259780 1.9556727 1.9884654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.74000 6907 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849235 -3.3832826 -3.3817308 -3.3801062 -3.3765296 -3.3758441 -2.0033247 -2.0032393 -2.0032155 -2.0031644 -2.0031419 -2.0030439 -2.0023123 -2.0022836 -2.0022385 -2.0021400 -1.4575580 -0.4029780 -0.3934362 -0.3637953 -0.2473986 -0.1988788 0.2468732 0.2588042 0.3112569 0.3166766 0.3250789 0.3597837 0.3765564 0.4410891 0.4583776 0.4729574 0.4770802 0.4941810 0.5706930 0.5889992 0.6210814 0.6771494 0.7284520 0.8102894 0.8643651 0.8966190 0.9574672 0.9626979 1.0540158 1.0823896 1.1121093 1.1270970 1.1552249 1.1835712 1.1989922 1.2063862 1.2194196 1.2426257 1.2549596 1.2843562 1.2982106 1.3660507 1.4196469 1.4607547 1.4920419 1.5589377 1.6272632 1.6835316 1.6995537 1.8033855 1.8102339 1.8434351 1.9295339 1.9613497 1.9764398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.74000 6908 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850526 -3.3832699 -3.3817427 -3.3799788 -3.3765423 -3.3758319 -2.0033284 -2.0032399 -2.0032129 -2.0031699 -2.0031490 -2.0030492 -2.0022927 -2.0022806 -2.0022378 -2.0021349 -1.4576483 -0.3989731 -0.3936762 -0.3675040 -0.2477697 -0.1991755 0.2474351 0.2637550 0.3094514 0.3163939 0.3233905 0.3613849 0.3746310 0.4432503 0.4571612 0.4748515 0.4776082 0.4959582 0.5690756 0.5862454 0.6131218 0.6782453 0.7340457 0.7955680 0.8726461 0.9145267 0.9639325 0.9836826 1.0367806 1.0723158 1.1097269 1.1118044 1.1583470 1.1831760 1.1996185 1.2028733 1.2090858 1.2425187 1.2566559 1.2858583 1.2964169 1.3580127 1.4169216 1.4693780 1.5190532 1.5748387 1.6315177 1.6835370 1.7007824 1.7904738 1.7952103 1.8163804 1.9273950 1.9634392 1.9751554 1.9931022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 663.939 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.78000 0.74000 6909 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851403 -3.3832614 -3.3817502 -3.3798926 -3.3765512 -3.3758231 -2.0033281 -2.0032432 -2.0032230 -2.0031812 -2.0031559 -2.0030501 -2.0022891 -2.0022727 -2.0022282 -2.0021486 -1.4577095 -0.3973559 -0.3915794 -0.3711839 -0.2480277 -0.1993838 0.2478993 0.2674607 0.3078151 0.3169697 0.3216404 0.3624585 0.3733495 0.4459400 0.4551176 0.4761643 0.4775804 0.4972525 0.5680474 0.5863253 0.6052140 0.6793448 0.7404578 0.7827043 0.8784527 0.9349646 0.9687665 1.0030806 1.0173420 1.0638377 1.0912785 1.1108566 1.1659862 1.1840704 1.1951790 1.2005737 1.2028718 1.2424241 1.2578343 1.2880201 1.2945793 1.3523794 1.4144182 1.4742443 1.5457885 1.5904965 1.6292995 1.6678161 1.7191800 1.7773686 1.7823033 1.7999524 1.9241816 1.9516107 1.9771700 1.9931540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.74000 6910 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832570 -3.3817542 -3.3798499 -3.3765557 -3.3758190 -2.0033377 -2.0032352 -2.0032215 -2.0031877 -2.0031636 -2.0030512 -2.0022972 -2.0022825 -2.0022303 -2.0021509 -1.4577405 -0.3972420 -0.3889463 -0.3739153 -0.2481602 -0.1994907 0.2481636 0.2694670 0.3068376 0.3180608 0.3200036 0.3629856 0.3727169 0.4488769 0.4524824 0.4768278 0.4774435 0.4979396 0.5674165 0.5886412 0.5989412 0.6799901 0.7461056 0.7737316 0.8814642 0.9536583 0.9733340 0.9909051 1.0278319 1.0540761 1.0774848 1.1107378 1.1752330 1.1852089 1.1868121 1.1982281 1.2015672 1.2423208 1.2585162 1.2894973 1.2933783 1.3494961 1.4131425 1.4764418 1.5637342 1.6059845 1.6218790 1.6546770 1.7341720 1.7637010 1.7768016 1.7931079 1.9208554 1.9446953 1.9710799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1133.088 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.60000 0.76000 6911 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833296 -3.3832455 -3.3817840 -3.3816977 -3.3763485 -3.3760166 -2.0033155 -2.0032550 -2.0032131 -2.0031341 -2.0030628 -2.0030309 -2.0022852 -2.0022629 -2.0021927 -2.0020981 -1.4563471 -0.4299364 -0.3803887 -0.3512526 -0.2416022 -0.1979212 0.2204132 0.2476151 0.3227498 0.3303383 0.3341208 0.3414210 0.4016812 0.4371908 0.4481183 0.4514509 0.4540108 0.4766666 0.6019374 0.6134563 0.6238362 0.6937936 0.7059439 0.8063069 0.8693004 0.8913339 0.9034834 0.9532151 1.0218290 1.1102579 1.1305586 1.1539591 1.1639657 1.1907029 1.2104063 1.2184737 1.2281604 1.2643381 1.2942654 1.2973129 1.3385934 1.3418238 1.3914051 1.4478156 1.5061096 1.5241618 1.5844156 1.6712711 1.7276316 1.7855909 1.8788376 1.9027244 1.9381586 1.9806474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.62000 0.76000 6912 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836157 -3.3832504 -3.3817761 -3.3814124 -3.3763802 -3.3759859 -2.0033238 -2.0032478 -2.0032180 -2.0031365 -2.0030867 -2.0030307 -2.0022874 -2.0022624 -2.0021977 -2.0020964 -1.4565277 -0.4272637 -0.3823742 -0.3518071 -0.2427977 -0.1973760 0.2244447 0.2469213 0.3208301 0.3286374 0.3331501 0.3441202 0.3973864 0.4370253 0.4524773 0.4545541 0.4560421 0.4794518 0.5995375 0.6139195 0.6240213 0.6930712 0.7056225 0.8101225 0.8701183 0.8837386 0.9030129 0.9409317 1.0300416 1.1137067 1.1389933 1.1569094 1.1624420 1.1900570 1.2149686 1.2201788 1.2288380 1.2539552 1.2902959 1.2980197 1.3387533 1.3603392 1.3772520 1.4318697 1.4972691 1.5096190 1.5834537 1.6686686 1.7377901 1.8004713 1.8893167 1.9134115 1.9310691 1.9748611 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.76000 6913 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832220 -3.3818017 -3.3811113 -3.3764107 -3.3759571 -2.0033249 -2.0032491 -2.0032175 -2.0031462 -2.0031080 -2.0030301 -2.0023083 -2.0022741 -2.0022175 -2.0021090 -1.4567008 -0.4240269 -0.3844145 -0.3529421 -0.2437244 -0.1971714 0.2293643 0.2463568 0.3188882 0.3264563 0.3322704 0.3468891 0.3931984 0.4366058 0.4546142 0.4579140 0.4604364 0.4822218 0.5924190 0.6130944 0.6271471 0.6876856 0.7078420 0.8184895 0.8665977 0.8813191 0.9017038 0.9363532 1.0395204 1.1127911 1.1454443 1.1496364 1.1719630 1.1862500 1.2094894 1.2272656 1.2318810 1.2410494 1.2849014 1.2978623 1.3338221 1.3602050 1.3948159 1.4182349 1.4839233 1.5067323 1.5852619 1.6675965 1.7379557 1.8226921 1.8849238 1.9013583 1.9525594 1.9731751 1.9852127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.76000 6914 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841992 -3.3831945 -3.3818273 -3.3808309 -3.3764386 -3.3759302 -2.0033286 -2.0032429 -2.0032201 -2.0031484 -2.0031178 -2.0030347 -2.0023114 -2.0022720 -2.0022208 -2.0021098 -1.4568632 -0.4202808 -0.3864283 -0.3546655 -0.2444428 -0.1972319 0.2350200 0.2460629 0.3170756 0.3238848 0.3313019 0.3496555 0.3892396 0.4363461 0.4556630 0.4613021 0.4654306 0.4849454 0.5848886 0.6092833 0.6301190 0.6814403 0.7110804 0.8284973 0.8627723 0.8763354 0.9050492 0.9397764 1.0494131 1.1101625 1.1378063 1.1534774 1.1755203 1.1840298 1.2017206 1.2243870 1.2331758 1.2411261 1.2782868 1.2957448 1.3150808 1.3753504 1.4043808 1.4197951 1.4709469 1.5110604 1.5904340 1.6677675 1.7338173 1.8399702 1.8727584 1.8931576 1.9510564 1.9697048 1.9818830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.76000 6915 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844529 -3.3831698 -3.3818504 -3.3805771 -3.3764635 -3.3759060 -2.0033358 -2.0032408 -2.0032246 -2.0031528 -2.0031220 -2.0030362 -2.0023084 -2.0022654 -2.0022198 -2.0021206 -1.4570115 -0.4160974 -0.3883344 -0.3569706 -0.2450069 -0.1974727 0.2410410 0.2462745 0.3154539 0.3210669 0.3301487 0.3523283 0.3855946 0.4364304 0.4563313 0.4645666 0.4698297 0.4875844 0.5781678 0.6037529 0.6303321 0.6766495 0.7148307 0.8367697 0.8566279 0.8741859 0.9163123 0.9467147 1.0583247 1.1064470 1.1278358 1.1563557 1.1648535 1.1899731 1.1940966 1.2171902 1.2356568 1.2463518 1.2669843 1.2901766 1.3036147 1.3892954 1.3987360 1.4411751 1.4617831 1.5204555 1.5991529 1.6690008 1.7274722 1.8400752 1.8542869 1.9043575 1.9187902 1.9656259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1337.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.70000 0.76000 6916 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846754 -3.3831477 -3.3818716 -3.3803566 -3.3764855 -3.3758851 -2.0033442 -2.0032378 -2.0032254 -2.0031628 -2.0031265 -2.0030435 -2.0023125 -2.0022719 -2.0022230 -2.0021221 -1.4571429 -0.4115716 -0.3900525 -0.3598298 -0.2454582 -0.1978110 0.2450830 0.2490736 0.3139018 0.3183190 0.3287726 0.3548062 0.3823355 0.4369699 0.4565994 0.4675704 0.4731958 0.4900945 0.5729146 0.5974358 0.6269846 0.6742633 0.7191221 0.8324861 0.8573141 0.8807023 0.9322967 0.9546240 1.0637376 1.1012863 1.1182651 1.1484041 1.1585587 1.1876577 1.1958613 1.2116089 1.2356637 1.2480844 1.2546488 1.2856303 1.2998495 1.3763467 1.4191290 1.4534101 1.4646286 1.5338961 1.6107694 1.6719027 1.7191686 1.8269273 1.8369859 1.8866466 1.9224739 1.9589372 1.9971931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.72000 0.76000 6917 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848619 -3.3831285 -3.3818887 -3.3801705 -3.3765036 -3.3758669 -2.0033257 -2.0032313 -2.0032190 -2.0031604 -2.0031293 -2.0030353 -2.0023045 -2.0022816 -2.0022230 -2.0021137 -1.4572545 -0.4068371 -0.3914968 -0.3631825 -0.2458216 -0.1981741 0.2460000 0.2552318 0.3118728 0.3163743 0.3271783 0.3569945 0.3795531 0.4380621 0.4563303 0.4702095 0.4753318 0.4924317 0.5695424 0.5913062 0.6206805 0.6738960 0.7242557 0.8181452 0.8664201 0.8925888 0.9513494 0.9623643 1.0613929 1.0943429 1.1106257 1.1364051 1.1548690 1.1850133 1.1990566 1.2076766 1.2272580 1.2450160 1.2553430 1.2842870 1.2976443 1.3642860 1.4266926 1.4635397 1.4828410 1.5497325 1.6231817 1.6776883 1.7092060 1.8125437 1.8186237 1.8562917 1.9324049 1.9597433 1.9864626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.76000 6918 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850114 -3.3831136 -3.3819025 -3.3800233 -3.3765185 -3.3758528 -2.0033299 -2.0032421 -2.0032134 -2.0031688 -2.0031435 -2.0030430 -2.0023135 -2.0022842 -2.0022340 -2.0021239 -1.4573439 -0.4021269 -0.3925391 -0.3669145 -0.2461088 -0.1985056 0.2466218 0.2614150 0.3090635 0.3157387 0.3254029 0.3587896 0.3773186 0.4397552 0.4553421 0.4723712 0.4763207 0.4944834 0.5680450 0.5863819 0.6127187 0.6745370 0.7305900 0.8026734 0.8752481 0.9090237 0.9686273 0.9729778 1.0484112 1.0866964 1.1060266 1.1217716 1.1545532 1.1847993 1.1995427 1.2040348 1.2170146 1.2441026 1.2575815 1.2851130 1.2956469 1.3540255 1.4248265 1.4730786 1.5097720 1.5659949 1.6314214 1.6876015 1.6986435 1.7992390 1.8009433 1.8271848 1.9316932 1.9670084 1.9803125 1.9983240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1605.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 713.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.76000 6919 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851197 -3.3831028 -3.3819126 -3.3799168 -3.3765296 -3.3758428 -2.0033369 -2.0032432 -2.0032111 -2.0031786 -2.0031460 -2.0030466 -2.0022965 -2.0022845 -2.0022333 -2.0021230 -1.4574093 -0.3980535 -0.3927892 -0.3707920 -0.2463201 -0.1987660 0.2471644 0.2667708 0.3061260 0.3160344 0.3235465 0.3601119 0.3756967 0.4420450 0.4535334 0.4739783 0.4765378 0.4961127 0.5678130 0.5837980 0.6043393 0.6753829 0.7383508 0.7878094 0.8819965 0.9290175 0.9741317 0.9947754 1.0286561 1.0785357 1.1029264 1.1043623 1.1605853 1.1859216 1.1982837 1.1988375 1.2105162 1.2433744 1.2595030 1.2870648 1.2937371 1.3464149 1.4219662 1.4788847 1.5390978 1.5821898 1.6324106 1.6808869 1.7083272 1.7849356 1.7885741 1.8032782 1.9287121 1.9596003 1.9804577 1.9952570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1539.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 673.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 0.76000 6920 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851855 -3.3830963 -3.3819186 -3.3798519 -3.3765362 -3.3758357 -2.0033362 -2.0032487 -2.0032254 -2.0031849 -2.0031538 -2.0030469 -2.0022928 -2.0022808 -2.0022222 -2.0021351 -1.4574490 -0.3961326 -0.3912872 -0.3742511 -0.2464504 -0.1989307 0.2475469 0.2705668 0.3038204 0.3168312 0.3218387 0.3609136 0.3747267 0.4448373 0.4509921 0.4749718 0.4764582 0.4971655 0.5678228 0.5844897 0.5966157 0.6760048 0.7473376 0.7743990 0.8862292 0.9507625 0.9775938 1.0024967 1.0211168 1.0662812 1.0887775 1.1030408 1.1692610 1.1873524 1.1905578 1.1982614 1.2070474 1.2429964 1.2608185 1.2892044 1.2922614 1.3415510 1.4199164 1.4820447 1.5633301 1.5986001 1.6269436 1.6668872 1.7252096 1.7721251 1.7786721 1.7903534 1.9248569 1.9516547 1.9716420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.76000 6921 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852075 -3.3830941 -3.3819215 -3.3798310 -3.3765387 -3.3758337 -2.0033412 -2.0032652 -2.0032268 -2.0031861 -2.0031593 -2.0030664 -2.0023092 -2.0022848 -2.0022226 -2.0021431 -1.4574624 -0.3958696 -0.3899612 -0.3758533 -0.2464946 -0.1989870 0.2476846 0.2719758 0.3029166 0.3173849 0.3209807 0.3611785 0.3743985 0.4475376 0.4483552 0.4752994 0.4763901 0.4975261 0.5677657 0.5867938 0.5919830 0.6762259 0.7539931 0.7662415 0.8876758 0.9661044 0.9798390 0.9869556 1.0366505 1.0522334 1.0843526 1.1027768 1.1758588 1.1841807 1.1879685 1.1979488 1.2056119 1.2428263 1.2611627 1.2906999 1.2907719 1.3397985 1.4192048 1.4830306 1.5731489 1.6122125 1.6180378 1.6593930 1.7336554 1.7647517 1.7761372 1.7856618 1.9224958 1.9490948 1.9683101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.78000 6922 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831812 -3.3830939 -3.3819370 -3.3818479 -3.3763157 -3.3760487 -2.0033281 -2.0032687 -2.0032167 -2.0031373 -2.0030567 -2.0030399 -2.0022881 -2.0022723 -2.0021891 -2.0020991 -1.4561801 -0.4320706 -0.3786696 -0.3510073 -0.2403527 -0.1985625 0.2169280 0.2483996 0.3247443 0.3315298 0.3354521 0.3386844 0.4059931 0.4369171 0.4435738 0.4486557 0.4527357 0.4744052 0.5968148 0.6151110 0.6289808 0.6918436 0.7053198 0.8057116 0.8680653 0.8972044 0.9048292 0.9673420 1.0184748 1.1029803 1.1258062 1.1450226 1.1667952 1.1880362 1.2033369 1.2204418 1.2309432 1.2692788 1.2955421 1.2991072 1.3317581 1.3339884 1.4030249 1.4702583 1.5134898 1.5431524 1.5849557 1.6732790 1.7033530 1.7810430 1.8505182 1.9027400 1.9414223 1.9885140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.78000 6923 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834729 -3.3830996 -3.3819287 -3.3815562 -3.3763480 -3.3760169 -2.0033180 -2.0032575 -2.0032127 -2.0031292 -2.0030640 -2.0030330 -2.0022853 -2.0022661 -2.0021914 -2.0020973 -1.4563292 -0.4298058 -0.3804260 -0.3515112 -0.2416367 -0.1976224 0.2202797 0.2473880 0.3227146 0.3302709 0.3346578 0.3412755 0.4015808 0.4363259 0.4485262 0.4515704 0.4540808 0.4770572 0.5976133 0.6153968 0.6265271 0.6919711 0.7036372 0.8088603 0.8684136 0.8876678 0.9060663 0.9540777 1.0261601 1.1070442 1.1329040 1.1553982 1.1630792 1.1886100 1.2134515 1.2181959 1.2310271 1.2635975 1.2913847 1.2995902 1.3289316 1.3541134 1.3890203 1.4474478 1.5045700 1.5262846 1.5821234 1.6705302 1.7250991 1.7860098 1.8786414 1.9013280 1.9366172 1.9824555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1031.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.62000 0.78000 6924 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837855 -3.3830702 -3.3819557 -3.3812439 -3.3763791 -3.3759868 -2.0033138 -2.0032437 -2.0032170 -2.0031419 -2.0030824 -2.0030222 -2.0022800 -2.0022577 -2.0022035 -2.0020983 -1.4564742 -0.4269458 -0.3822933 -0.3525896 -0.2425991 -0.1970816 0.2246401 0.2465035 0.3206079 0.3283372 0.3339895 0.3439602 0.3972394 0.4354697 0.4519208 0.4547870 0.4573343 0.4797525 0.5922716 0.6170838 0.6258380 0.6870593 0.7044183 0.8173478 0.8654777 0.8841535 0.9061872 0.9456465 1.0354215 1.1071353 1.1397448 1.1563596 1.1674723 1.1863888 1.2138062 1.2247635 1.2323742 1.2496786 1.2853926 1.2988051 1.3345386 1.3678807 1.3837404 1.4290652 1.4953526 1.5156292 1.5824231 1.6692969 1.7344738 1.8027902 1.8862527 1.9059215 1.9338023 1.9797235 1.9982175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.78000 6925 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840790 -3.3830422 -3.3819824 -3.3809531 -3.3764083 -3.3759593 -2.0033269 -2.0032541 -2.0032163 -2.0031571 -2.0031069 -2.0030285 -2.0023086 -2.0022771 -2.0022179 -2.0021092 -1.4566124 -0.4235376 -0.3841946 -0.3542492 -0.2433020 -0.1968795 0.2299263 0.2458815 0.3186105 0.3257995 0.3332245 0.3466756 0.3930859 0.4348006 0.4533038 0.4581410 0.4622105 0.4824608 0.5850574 0.6143023 0.6278623 0.6806154 0.7066473 0.8280360 0.8615666 0.8846136 0.9038179 0.9457281 1.0454328 1.1050637 1.1459113 1.1485425 1.1758983 1.1836984 1.2065980 1.2299915 1.2355407 1.2367256 1.2790452 1.2972250 1.3285878 1.3701018 1.4084885 1.4125355 1.4838693 1.5135724 1.5858899 1.6690834 1.7346031 1.8251211 1.8832935 1.8910357 1.9519819 1.9651793 1.9832102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.78000 6926 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843467 -3.3830159 -3.3820072 -3.3806850 -3.3764346 -3.3759333 -2.0033331 -2.0032471 -2.0032202 -2.0031526 -2.0031116 -2.0030307 -2.0023048 -2.0022684 -2.0022173 -2.0021152 -1.4567408 -0.4196407 -0.3860500 -0.3564845 -0.2438078 -0.1969354 0.2359451 0.2456563 0.3168281 0.3227931 0.3322384 0.3493429 0.3892366 0.4344639 0.4540472 0.4614540 0.4669266 0.4851587 0.5780246 0.6085957 0.6286613 0.6752252 0.7098408 0.8371706 0.8598260 0.8810909 0.9094813 0.9513976 1.0552102 1.1022487 1.1388977 1.1519952 1.1712008 1.1891980 1.1969221 1.2210096 1.2357542 1.2431127 1.2714523 1.2947451 1.3116036 1.3890305 1.3975419 1.4336098 1.4731046 1.5181952 1.5933263 1.6698244 1.7308501 1.8391616 1.8668027 1.8919916 1.9302560 1.9647724 1.9928909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.78000 6927 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845857 -3.3829922 -3.3820301 -3.3804483 -3.3764582 -3.3759106 -2.0033418 -2.0032437 -2.0032262 -2.0031615 -2.0031131 -2.0030338 -2.0023095 -2.0022753 -2.0022203 -2.0021203 -1.4568568 -0.4153338 -0.3877821 -0.3592742 -0.2441726 -0.1971624 0.2420199 0.2463165 0.3151875 0.3195624 0.3309765 0.3518659 0.3857476 0.4345553 0.4543910 0.4645751 0.4707946 0.4877923 0.5721496 0.6015760 0.6261437 0.6720546 0.7139765 0.8376353 0.8616304 0.8818287 0.9229405 0.9590128 1.0629886 1.0988244 1.1294043 1.1530292 1.1613743 1.1878678 1.1954371 1.2129063 1.2367586 1.2476100 1.2616745 1.2897709 1.3015867 1.3800262 1.4152343 1.4542407 1.4669510 1.5276682 1.6039949 1.6714603 1.7247930 1.8345427 1.8478008 1.8980982 1.9092144 1.9623948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.78000 6928 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847913 -3.3829717 -3.3820491 -3.3802445 -3.3764784 -3.3758913 -2.0033387 -2.0032395 -2.0032227 -2.0031659 -2.0031238 -2.0030362 -2.0023065 -2.0022854 -2.0022237 -2.0021180 -1.4569578 -0.4107194 -0.3893162 -0.3625699 -0.2444395 -0.1974772 0.2447871 0.2509320 0.3130653 0.3168969 0.3294383 0.3541548 0.3827092 0.4351592 0.4542527 0.4673901 0.4735154 0.4903110 0.5680794 0.5942986 0.6204245 0.6709534 0.7192343 0.8267142 0.8695680 0.8903990 0.9407175 0.9668696 1.0656117 1.0946499 1.1199393 1.1447049 1.1552127 1.1838312 1.1986713 1.2074390 1.2321104 1.2483360 1.2571646 1.2855606 1.2980407 1.3658951 1.4313962 1.4674240 1.4757014 1.5413631 1.6171194 1.6745881 1.7171584 1.8205729 1.8294176 1.8681884 1.9268498 1.9588539 1.9915470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.78000 6929 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849600 -3.3829552 -3.3820647 -3.3800775 -3.3764945 -3.3758750 -2.0033311 -2.0032350 -2.0032179 -2.0031646 -2.0031302 -2.0030321 -2.0023172 -2.0022707 -2.0022273 -2.0021082 -1.4570416 -0.4059435 -0.3905763 -0.3662843 -0.2446370 -0.1978076 0.2455328 0.2578113 0.3096084 0.3157998 0.3276706 0.3561145 0.3801900 0.4363411 0.4534822 0.4697878 0.4750451 0.4926195 0.5661561 0.5877088 0.6126522 0.6710023 0.7258608 0.8119788 0.8786440 0.9045543 0.9612022 0.9741214 1.0583753 1.0911747 1.1107225 1.1323313 1.1518957 1.1839531 1.1973980 1.2048102 1.2233642 1.2476772 1.2589023 1.2846219 1.2958458 1.3534797 1.4328813 1.4780955 1.5000386 1.5573283 1.6287854 1.6812207 1.7079378 1.8064676 1.8099855 1.8396174 1.9320250 1.9643459 1.9833951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.78000 6930 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850888 -3.3829422 -3.3820767 -3.3799506 -3.3765075 -3.3758627 -2.0033337 -2.0032325 -2.0032116 -2.0031706 -2.0031346 -2.0030299 -2.0022995 -2.0022872 -2.0022247 -2.0021119 -1.4571062 -0.4012583 -0.3914594 -0.3702516 -0.2447809 -0.1980987 0.2461018 0.2645737 0.3054969 0.3157791 0.3257720 0.3576573 0.3782525 0.4381186 0.4519595 0.4716741 0.4756260 0.4945748 0.5662222 0.5827357 0.6040578 0.6714184 0.7340428 0.7966801 0.8861590 0.9230834 0.9791913 0.9842780 1.0414907 1.0889644 1.1019033 1.1155009 1.1553152 1.1856028 1.1944337 1.2010742 1.2174400 1.2466597 1.2612356 1.2861313 1.2939822 1.3434472 1.4300897 1.4848604 1.5303816 1.5740179 1.6339868 1.6891057 1.7018886 1.7917621 1.7948744 1.8129526 1.9301127 1.9631680 1.9792354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.78000 6931 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851762 -3.3829334 -3.3820856 -3.3798645 -3.3765165 -3.3758548 -2.0033341 -2.0032645 -2.0032189 -2.0031802 -2.0031425 -2.0030448 -2.0022960 -2.0022906 -2.0022369 -2.0021235 -1.4571501 -0.3972541 -0.3917190 -0.3741151 -0.2448769 -0.1983121 0.2465504 0.2704033 0.3015393 0.3163208 0.3239486 0.3587166 0.3769478 0.4404152 0.4497412 0.4729706 0.4757052 0.4960038 0.5673335 0.5805607 0.5956246 0.6718016 0.7438329 0.7818342 0.8914287 0.9445415 0.9837392 1.0053913 1.0215669 1.0804347 1.0948825 1.1019739 1.1628016 1.1869840 1.1923566 1.1946532 1.2146729 1.2455633 1.2632165 1.2881442 1.2925815 1.3360158 1.4274198 1.4888478 1.5586491 1.5909267 1.6314264 1.6795932 1.7152640 1.7790315 1.7830335 1.7926975 1.9270568 1.9552570 1.9701531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.78000 6932 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852204 -3.3829292 -3.3820898 -3.3798220 -3.3765211 -3.3758497 -2.0033463 -2.0032674 -2.0032282 -2.0031893 -2.0031512 -2.0030483 -2.0023118 -2.0022955 -2.0022237 -2.0021383 -1.4571723 -0.3951973 -0.3910123 -0.3769408 -0.2449252 -0.1984242 0.2468029 0.2741102 0.2988094 0.3169594 0.3226575 0.3592527 0.3762920 0.4428435 0.4473118 0.4736314 0.4756403 0.4967660 0.5680047 0.5823287 0.5883081 0.6720110 0.7551683 0.7679064 0.8941615 0.9669175 0.9854431 0.9951508 1.0325740 1.0604270 1.0940265 1.0962483 1.1704699 1.1855940 1.1894497 1.1920501 1.2133197 1.2449764 1.2643762 1.2889972 1.2922194 1.3320213 1.4259589 1.4907208 1.5766242 1.6082162 1.6231279 1.6681398 1.7285269 1.7701468 1.7759604 1.7819072 1.9236286 1.9511675 1.9637643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.80000 6933 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830302 -3.3829405 -3.3820924 -3.3820007 -3.3762825 -3.3760820 -2.0033294 -2.0032808 -2.0032180 -2.0031406 -2.0030528 -2.0030424 -2.0022924 -2.0022755 -2.0021887 -2.0020999 -1.4560475 -0.4337840 -0.3772005 -0.3508123 -0.2389480 -0.1996955 0.2142474 0.2495841 0.3267916 0.3320460 0.3360886 0.3365730 0.4103860 0.4368928 0.4390076 0.4461564 0.4518640 0.4722854 0.5905891 0.6167645 0.6350077 0.6889223 0.7060084 0.8060744 0.8684905 0.9023675 0.9069822 0.9806114 1.0160518 1.0955574 1.1213416 1.1348080 1.1648988 1.1838177 1.1985516 1.2219678 1.2324627 1.2670154 1.2967241 1.2984801 1.3289260 1.3346644 1.4111585 1.4983133 1.5235072 1.5604077 1.5896823 1.6740267 1.6752598 1.7807518 1.8201653 1.9045360 1.9370665 1.9930993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1214.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.58000 0.80000 6934 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833268 -3.3829467 -3.3820837 -3.3817039 -3.3763152 -3.3760492 -2.0033276 -2.0032707 -2.0032149 -2.0031321 -2.0030562 -2.0030394 -2.0022893 -2.0022718 -2.0021884 -2.0020983 -1.4561623 -0.4319474 -0.3786865 -0.3512624 -0.2403745 -0.1983120 0.2168221 0.2482051 0.3246809 0.3314557 0.3359956 0.3385310 0.4058632 0.4356472 0.4445562 0.4488135 0.4526436 0.4747460 0.5933385 0.6162468 0.6317399 0.6899767 0.7029695 0.8083987 0.8679285 0.8907704 0.9101471 0.9678377 1.0228492 1.0998995 1.1266526 1.1470657 1.1649053 1.1862240 1.2066416 1.2202515 1.2336678 1.2670164 1.2931710 1.3018792 1.3202203 1.3486884 1.4003153 1.4704999 1.5133260 1.5447195 1.5828653 1.6722997 1.7021384 1.7799995 1.8510340 1.9007948 1.9392742 1.9898034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.80000 6935 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836478 -3.3829168 -3.3821119 -3.3813832 -3.3763472 -3.3760182 -2.0033225 -2.0032603 -2.0032177 -2.0031526 -2.0030680 -2.0030270 -2.0022822 -2.0022640 -2.0021974 -2.0020998 -1.4562759 -0.4294908 -0.3803336 -0.3522812 -0.2414328 -0.1973706 0.2204771 0.2469437 0.3224134 0.3300452 0.3355707 0.3411017 0.4013626 0.4343475 0.4490548 0.4518706 0.4547558 0.4772956 0.5904535 0.6185927 0.6283839 0.6859564 0.7020806 0.8167065 0.8649316 0.8848484 0.9130578 0.9568647 1.0316340 1.1010905 1.1316871 1.1607585 1.1609565 1.1851473 1.2167329 1.2190165 1.2346408 1.2573502 1.2869156 1.3001305 1.3252219 1.3709104 1.3855197 1.4467301 1.5048661 1.5305075 1.5808245 1.6709973 1.7227382 1.7871305 1.8743719 1.9008254 1.9324882 1.9851453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.80000 6936 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839524 -3.3828873 -3.3821398 -3.3810809 -3.3763770 -3.3759888 -2.0033183 -2.0032558 -2.0032178 -2.0031541 -2.0030837 -2.0030233 -2.0023082 -2.0022780 -2.0022074 -2.0021053 -1.4563861 -0.4264530 -0.3820711 -0.3538735 -0.2421791 -0.1968311 0.2251903 0.2459378 0.3202355 0.3278314 0.3350476 0.3437468 0.3970297 0.4333081 0.4510499 0.4551258 0.4591106 0.4799152 0.5843009 0.6189681 0.6266341 0.6796924 0.7030225 0.8280630 0.8604305 0.8863724 0.9107976 0.9529555 1.0415313 1.0997528 1.1380983 1.1548804 1.1724098 1.1827507 1.2113931 1.2292097 1.2359601 1.2422085 1.2797113 1.2978034 1.3334076 1.3712329 1.3995025 1.4261530 1.4960742 1.5220808 1.5825956 1.6707049 1.7313671 1.8056006 1.8801798 1.8990900 1.9329660 1.9749455 1.9951215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1123.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.64000 0.80000 6937 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842343 -3.3828600 -3.3821664 -3.3808007 -3.3764049 -3.3759622 -2.0033394 -2.0032555 -2.0032208 -2.0031566 -2.0030985 -2.0030304 -2.0023121 -2.0022742 -2.0022143 -2.0021165 -1.4564905 -0.4228856 -0.3838230 -0.3560348 -0.2426793 -0.1966253 0.2308546 0.2452988 0.3182781 0.3249270 0.3342728 0.3463843 0.3929762 0.4325937 0.4518724 0.4584255 0.4639968 0.4825792 0.5774195 0.6136510 0.6271068 0.6739402 0.7053768 0.8381271 0.8595288 0.8887974 0.9079251 0.9565313 1.0515768 1.0972513 1.1447741 1.1477644 1.1733623 1.1866065 1.2021403 1.2254297 1.2352558 1.2414448 1.2725963 1.2960305 1.3234461 1.3818837 1.4078420 1.4260728 1.4858591 1.5207004 1.5882878 1.6710553 1.7316279 1.8273619 1.8794700 1.8815423 1.9426337 1.9506534 1.9967794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.66000 0.80000 6938 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844883 -3.3828345 -3.3821905 -3.3805475 -3.3764298 -3.3759375 -2.0033391 -2.0032477 -2.0032243 -2.0031577 -2.0030974 -2.0030196 -2.0023086 -2.0022659 -2.0022129 -2.0021151 -1.4565867 -0.4188543 -0.3855119 -0.3587470 -0.2429984 -0.1966691 0.2372049 0.2451806 0.3165535 0.3215194 0.3331790 0.3489327 0.3892810 0.4322755 0.4522475 0.4616123 0.4683024 0.4852559 0.5711918 0.6059924 0.6253333 0.6700959 0.7091044 0.8409279 0.8647414 0.8875322 0.9155229 0.9635370 1.0606317 1.0945047 1.1398587 1.1496013 1.1670578 1.1896467 1.1938914 1.2149151 1.2376397 1.2464309 1.2651778 1.2938417 1.3081445 1.3871167 1.4089144 1.4505702 1.4771582 1.5253448 1.5977373 1.6720076 1.7284588 1.8366872 1.8600506 1.8905182 1.9104143 1.9591561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 866.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.68000 0.80000 6939 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847113 -3.3828128 -3.3822114 -3.3803273 -3.3764516 -3.3759166 -2.0033472 -2.0032458 -2.0032229 -2.0031631 -2.0031094 -2.0030293 -2.0023125 -2.0022761 -2.0022183 -2.0021184 -1.4566725 -0.4144448 -0.3870642 -0.3619721 -0.2431939 -0.1968735 0.2427766 0.2468215 0.3146511 0.3181559 0.3317571 0.3512987 0.3860029 0.4324246 0.4521914 0.4645541 0.4715932 0.4878833 0.5664764 0.5976667 0.6203328 0.6682297 0.7142768 0.8343732 0.8734159 0.8910890 0.9308431 0.9713845 1.0665350 1.0911161 1.1316094 1.1490183 1.1582300 1.1811402 1.1980097 1.2075591 1.2351688 1.2494892 1.2602095 1.2893173 1.2998443 1.3716497 1.4312075 1.4700937 1.4752422 1.5351284 1.6102838 1.6735473 1.7232244 1.8278213 1.8413003 1.8793983 1.9109642 1.9586350 1.9909627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.70000 0.80000 6940 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848991 -3.3827946 -3.3822289 -3.3801416 -3.3764699 -3.3758987 -2.0033447 -2.0032419 -2.0032215 -2.0031696 -2.0031168 -2.0030274 -2.0023054 -2.0022874 -2.0022226 -2.0021149 -1.4567459 -0.4097702 -0.3884111 -0.3656405 -0.2433105 -0.1971551 0.2443062 0.2531711 0.3111928 0.3163391 0.3300507 0.3533952 0.3832172 0.4331054 0.4515869 0.4671418 0.4737030 0.4903848 0.5638582 0.5897030 0.6129347 0.6675855 0.7209893 0.8219623 0.8826944 0.9018502 0.9501730 0.9788938 1.0654709 1.0873432 1.1231885 1.1416397 1.1501425 1.1796793 1.1956507 1.2051385 1.2281996 1.2509168 1.2605946 1.2856207 1.2967897 1.3569683 1.4401262 1.4833934 1.4914887 1.5494053 1.6237548 1.6768860 1.7163218 1.8131497 1.8218508 1.8513809 1.9262677 1.9589203 1.9816992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 857.065 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.80000 6941 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3827799 -3.3822434 -3.3799948 -3.3764848 -3.3758842 -2.0033356 -2.0032509 -2.0032212 -2.0031709 -2.0031272 -2.0030271 -2.0023053 -2.0022966 -2.0022233 -2.0021132 -1.4568050 -0.4049976 -0.3894859 -0.3696298 -0.2433799 -0.1974437 0.2448827 0.2607315 0.3064037 0.3159482 0.3281550 0.3551339 0.3809850 0.4343492 0.4503177 0.4692688 0.4747463 0.4926218 0.5635515 0.5829202 0.6043255 0.6674378 0.7292721 0.8073981 0.8908306 0.9180771 0.9717600 0.9855039 1.0534556 1.0858340 1.1136994 1.1265398 1.1504205 1.1805170 1.1915892 1.2028846 1.2226166 1.2508851 1.2630671 1.2853398 1.2948875 1.3442638 1.4385823 1.4914963 1.5207107 1.5660887 1.6332044 1.6844001 1.7084570 1.7982505 1.8031882 1.8248704 1.9285824 1.9625362 1.9744888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.74000 0.80000 6942 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851566 -3.3827690 -3.3822535 -3.3798879 -3.3764953 -3.3758740 -2.0033411 -2.0032502 -2.0032128 -2.0031734 -2.0031314 -2.0030274 -2.0023045 -2.0022974 -2.0022243 -2.0021137 -1.4568483 -0.4004270 -0.3902082 -0.3737013 -0.2434206 -0.1976856 0.2453389 0.2681395 0.3011470 0.3162253 0.3262533 0.3564340 0.3793621 0.4361171 0.4484050 0.4708562 0.4750840 0.4944259 0.5652210 0.5781223 0.5954930 0.6674191 0.7390358 0.7925309 0.8969660 0.9381527 0.9888630 0.9962348 1.0341661 1.0859712 1.0979319 1.1135463 1.1563434 1.1803425 1.1905616 1.1973601 1.2206574 1.2497001 1.2656047 1.2872826 1.2935829 1.3341383 1.4356143 1.4963801 1.5510340 1.5835675 1.6346941 1.6890778 1.7076037 1.7839978 1.7893682 1.8012542 1.9265819 1.9570425 1.9673372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.482 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.76000 0.80000 6943 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852222 -3.3827627 -3.3822600 -3.3798238 -3.3765018 -3.3758679 -2.0033478 -2.0032554 -2.0032189 -2.0031836 -2.0031386 -2.0030424 -2.0023125 -2.0022981 -2.0022309 -2.0021180 -1.4568747 -0.3967421 -0.3904510 -0.3772839 -0.2434425 -0.1978448 0.2456559 0.2745261 0.2961423 0.3167864 0.3246813 0.3572364 0.3783812 0.4381442 0.4461939 0.4718283 0.4751092 0.4956080 0.5674431 0.5767451 0.5872232 0.6674149 0.7499471 0.7783807 0.9008058 0.9605018 0.9925018 1.0071785 1.0239676 1.0738009 1.0879171 1.1073339 1.1634138 1.1800330 1.1892572 1.1922819 1.2199273 1.2484993 1.2676608 1.2883064 1.2937478 1.3271631 1.4334580 1.4990398 1.5747872 1.6017707 1.6292980 1.6792253 1.7208048 1.7747616 1.7782188 1.7842409 1.9237466 1.9510995 1.9595509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 706.609 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.78000 0.80000 6944 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852447 -3.3827610 -3.3822620 -3.3798019 -3.3765043 -3.3758673 -2.0033504 -2.0032776 -2.0032283 -2.0031939 -2.0031430 -2.0030288 -2.0023325 -2.0022942 -2.0022532 -2.0021357 -1.4568836 -0.3952627 -0.3903332 -0.3789293 -0.2434495 -0.1978999 0.2457705 0.2775675 0.2935782 0.3170974 0.3240212 0.3575075 0.3780544 0.4393325 0.4449114 0.4721607 0.4750928 0.4960192 0.5681301 0.5801788 0.5805800 0.6674110 0.7584265 0.7687992 0.9021195 0.9803022 0.9883807 0.9942390 1.0412789 1.0547932 1.0880575 1.1053012 1.1669027 1.1812804 1.1846243 1.1921621 1.2198831 1.2478650 1.2684792 1.2881603 1.2944756 1.3242134 1.4326184 1.4998773 1.5838705 1.6178336 1.6193650 1.6724458 1.7280918 1.7722586 1.7747981 1.7755765 1.9219791 1.9497042 1.9560497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.82000 6945 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828766 -3.3827848 -3.3822490 -3.3821555 -3.3762489 -3.3761157 -2.0033459 -2.0032858 -2.0032181 -2.0031400 -2.0030508 -2.0030443 -2.0022934 -2.0022772 -2.0021866 -2.0021078 -1.4559513 -0.4350598 -0.3760180 -0.3506708 -0.2373299 -0.2013640 0.2124259 0.2512133 0.3287650 0.3317629 0.3337773 0.3373767 0.4148459 0.4344352 0.4371658 0.4440290 0.4514403 0.4703562 0.5841433 0.6185062 0.6409129 0.6850136 0.7081641 0.8073687 0.8705740 0.9068995 0.9098588 0.9912079 1.0152957 1.0884850 1.1172336 1.1237116 1.1590772 1.1785668 1.1962327 1.2230290 1.2295102 1.2631688 1.2967890 1.2978525 1.3237526 1.3467604 1.4180143 1.5290972 1.5359477 1.5720760 1.6021386 1.6434630 1.6772131 1.7791242 1.7931185 1.9069499 1.9269617 1.9920194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.56000 0.82000 6946 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831772 -3.3827916 -3.3822407 -3.3818548 -3.3762825 -3.3760818 -2.0033303 -2.0032822 -2.0032198 -2.0031496 -2.0030525 -2.0030422 -2.0022913 -2.0022829 -2.0021962 -2.0021028 -1.4560297 -0.4336672 -0.3771998 -0.3510646 -0.2389402 -0.1995076 0.2141624 0.2494312 0.3266985 0.3319838 0.3358552 0.3371834 0.4102143 0.4346205 0.4410904 0.4463641 0.4516792 0.4725815 0.5878427 0.6173826 0.6375856 0.6869132 0.7038958 0.8087313 0.8689743 0.8936956 0.9145330 0.9809081 1.0204319 1.0926147 1.1205433 1.1375670 1.1621545 1.1834508 1.2013550 1.2218168 1.2342122 1.2643958 1.2945880 1.3016802 1.3190824 1.3479420 1.4087395 1.4988140 1.5243847 1.5617193 1.5878212 1.6702631 1.6774247 1.7789525 1.8207662 1.9021838 1.9354126 1.9941808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.82000 6947 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835056 -3.3827620 -3.3822697 -3.3815272 -3.3763149 -3.3760501 -2.0033301 -2.0032817 -2.0032190 -2.0031678 -2.0030650 -2.0030398 -2.0022899 -2.0022829 -2.0021996 -2.0021020 -1.4561092 -0.4316352 -0.3785847 -0.3520221 -0.2401464 -0.1981162 0.2170052 0.2477496 0.3242855 0.3313125 0.3369617 0.3383706 0.4055488 0.4331033 0.4461717 0.4492244 0.4528140 0.4749284 0.5871297 0.6186826 0.6335211 0.6839042 0.7014291 0.8164416 0.8654788 0.8856746 0.9197102 0.9691924 1.0283989 1.0949216 1.1233473 1.1524766 1.1604882 1.1844463 1.2120351 1.2194629 1.2367367 1.2597058 1.2902734 1.3027945 1.3159649 1.3664226 1.3949447 1.4710428 1.5151511 1.5481919 1.5811644 1.6722769 1.7014792 1.7796794 1.8485144 1.8990085 1.9353939 1.9898058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.82000 6948 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838200 -3.3827316 -3.3822989 -3.3812135 -3.3763455 -3.3760198 -2.0033238 -2.0032756 -2.0032207 -2.0031556 -2.0030663 -2.0030258 -2.0022851 -2.0022716 -2.0021993 -2.0020992 -1.4561882 -0.4289952 -0.3801116 -0.3535448 -0.2409926 -0.1971754 0.2209877 0.2463144 0.3219331 0.3296862 0.3367412 0.3408926 0.4010442 0.4317924 0.4489581 0.4523377 0.4562252 0.4773914 0.5825272 0.6210861 0.6286470 0.6781940 0.7008955 0.8281850 0.8599511 0.8856999 0.9208082 0.9616681 1.0378977 1.0945362 1.1288544 1.1557745 1.1670573 1.1821815 1.2155632 1.2241404 1.2386744 1.2477019 1.2821357 1.2982319 1.3286984 1.3787004 1.3917532 1.4465301 1.5073490 1.5357915 1.5807770 1.6722800 1.7207128 1.7891562 1.8664659 1.9011033 1.9267239 1.9811755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.82000 6949 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841143 -3.3827030 -3.3823270 -3.3809227 -3.3763745 -3.3759915 -2.0033248 -2.0032748 -2.0032251 -2.0031596 -2.0030818 -2.0030254 -2.0023141 -2.0022859 -2.0022104 -2.0021079 -1.4562648 -0.4257909 -0.3817099 -0.3556291 -0.2415413 -0.1966362 0.2260659 0.2452319 0.3197997 0.3271652 0.3362149 0.3434805 0.3967924 0.4307759 0.4498968 0.4555569 0.4610667 0.4799495 0.5762476 0.6186327 0.6259636 0.6724119 0.7021631 0.8394400 0.8582026 0.8899545 0.9160940 0.9622174 1.0478890 1.0924625 1.1359009 1.1511572 1.1734150 1.1827897 1.2081946 1.2300794 1.2341583 1.2417033 1.2738015 1.2963992 1.3316711 1.3765607 1.4173799 1.4258652 1.4988162 1.5285794 1.5845050 1.6725486 1.7286628 1.8088901 1.8699730 1.8947970 1.9300293 1.9574686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.82000 6950 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843829 -3.3826761 -3.3823524 -3.3806554 -3.3764007 -3.3759654 -2.0033536 -2.0032653 -2.0032238 -2.0031615 -2.0030893 -2.0030200 -2.0023193 -2.0022788 -2.0022109 -2.0021154 -1.4563371 -0.4220792 -0.3833042 -0.3582583 -0.2418616 -0.1964236 0.2321032 0.2445933 0.3179466 0.3238985 0.3353341 0.3460307 0.3928956 0.4301107 0.4502401 0.4587465 0.4657126 0.4825815 0.5699704 0.6105625 0.6246003 0.6680986 0.7052272 0.8431244 0.8656849 0.8939377 0.9136244 0.9681396 1.0574069 1.0901085 1.1426487 1.1458665 1.1695492 1.1907267 1.1955518 1.2181392 1.2375944 1.2456432 1.2666729 1.2953415 1.3182118 1.3904185 1.4101523 1.4453839 1.4896885 1.5278147 1.5924352 1.6731431 1.7294950 1.8290615 1.8675672 1.8796918 1.9242775 1.9452847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.82000 6951 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846221 -3.3826531 -3.3823751 -3.3804184 -3.3764240 -3.3759428 -2.0033436 -2.0032706 -2.0032270 -2.0031627 -2.0030968 -2.0030185 -2.0023106 -2.0022870 -2.0022181 -2.0021148 -1.4564033 -0.4179323 -0.3848208 -0.3614020 -0.2420206 -0.1964503 0.2386874 0.2446508 0.3162244 0.3201809 0.3340773 0.3484545 0.3894006 0.4298587 0.4501977 0.4617603 0.4695273 0.4852346 0.5647816 0.6012270 0.6204112 0.6655317 0.7101142 0.8399364 0.8769026 0.8953364 0.9228893 0.9757976 1.0648418 1.0876507 1.1399465 1.1463089 1.1638215 1.1804718 1.1966800 1.2091855 1.2370818 1.2495350 1.2619175 1.2931788 1.3047844 1.3810502 1.4266158 1.4684558 1.4837584 1.5325179 1.6036985 1.6737717 1.7270980 1.8318466 1.8532007 1.8877154 1.8934703 1.9536042 1.9888812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1087.009 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.68000 0.82000 6952 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848286 -3.3826326 -3.3823956 -3.3802149 -3.3764444 -3.3759233 -2.0033450 -2.0032619 -2.0032281 -2.0031706 -2.0031044 -2.0030122 -2.0023078 -2.0022968 -2.0022225 -2.0021129 -1.4564617 -0.4134444 -0.3861901 -0.3650040 -0.2420769 -0.1966256 0.2428684 0.2481030 0.3134424 0.3173273 0.3324826 0.3506655 0.3863685 0.4300803 0.4496951 0.4644855 0.4722340 0.4878440 0.5614385 0.5920186 0.6135679 0.6641644 0.7167716 0.8311703 0.8871507 0.9016766 0.9398174 0.9834624 1.0682831 1.0841023 1.1336252 1.1453877 1.1535066 1.1735521 1.1956877 1.2052745 1.2316064 1.2525642 1.2619286 1.2889233 1.2984226 1.3648171 1.4445138 1.4839380 1.4909286 1.5430895 1.6172460 1.6749930 1.7227411 1.8197716 1.8346064 1.8625193 1.9106447 1.9547251 1.9780719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.82000 6953 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3826163 -3.3824116 -3.3800486 -3.3764608 -3.3759068 -2.0033374 -2.0032600 -2.0032234 -2.0031720 -2.0031162 -2.0030173 -2.0023058 -2.0023030 -2.0022236 -2.0021099 -1.4565105 -0.4087442 -0.3873492 -0.3689703 -0.2420770 -0.1968675 0.2436182 0.2556520 0.3085973 0.3164174 0.3306388 0.3525751 0.3838685 0.4308227 0.4486207 0.4668132 0.4738199 0.4902943 0.5603936 0.5837715 0.6051427 0.6633827 0.7250562 0.8185541 0.8958937 0.9146570 0.9604251 0.9903253 1.0632282 1.0806170 1.1269220 1.1363941 1.1461110 1.1725909 1.1909145 1.2041460 1.2265014 1.2543879 1.2645912 1.2859419 1.2961032 1.3497293 1.4471723 1.4975349 1.5119491 1.5587334 1.6298052 1.6788041 1.7169717 1.8047235 1.8144606 1.8365155 1.9228856 1.9568392 1.9694667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 952.347 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.72000 0.82000 6954 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851260 -3.3826040 -3.3824238 -3.3799215 -3.3764734 -3.3758945 -2.0033396 -2.0032592 -2.0032201 -2.0031711 -2.0031224 -2.0030244 -2.0023082 -2.0023027 -2.0022243 -2.0021127 -1.4565484 -0.4040340 -0.3882402 -0.3731322 -0.2420538 -0.1971077 0.2440256 0.2638228 0.3027585 0.3163977 0.3287068 0.3540969 0.3819490 0.4320692 0.4469580 0.4686505 0.4745193 0.4924187 0.5617126 0.5771221 0.5961268 0.6628598 0.7347272 0.8044487 0.9027455 0.9325904 0.9825493 0.9962990 1.0474453 1.0803398 1.1120002 1.1243193 1.1501826 1.1705287 1.1900613 1.1997574 1.2247293 1.2542579 1.2677695 1.2864821 1.2947104 1.3367002 1.4443859 1.5040175 1.5418483 1.5766574 1.6359595 1.6871171 1.7107939 1.7896940 1.7970147 1.8124621 1.9239092 1.9568003 1.9623306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.74000 0.82000 6955 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852137 -3.3825953 -3.3824320 -3.3798352 -3.3764817 -3.3758862 -2.0033377 -2.0032585 -2.0032115 -2.0031737 -2.0031237 -2.0030242 -2.0023033 -2.0022980 -2.0022249 -2.0021115 -1.4565743 -0.3997141 -0.3888012 -0.3771311 -0.2420287 -0.1972952 0.2443436 0.2719105 0.2963693 0.3167972 0.3269592 0.3551571 0.3806537 0.4336637 0.4449440 0.4699224 0.4747253 0.4940139 0.5649256 0.5727572 0.5872917 0.6625027 0.7453342 0.7904797 0.9075096 0.9536637 0.9971917 1.0079405 1.0277332 1.0810667 1.0884002 1.1192925 1.1558809 1.1694088 1.1902803 1.1945100 1.2250096 1.2529544 1.2706235 1.2882320 1.2950126 1.3262983 1.4416141 1.5074870 1.5690297 1.5956243 1.6341522 1.6887924 1.7136715 1.7776632 1.7836577 1.7923497 1.9220021 1.9507493 1.9555278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 933.333 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.76000 0.82000 6956 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852581 -3.3825912 -3.3824363 -3.3797927 -3.3764862 -3.3758829 -2.0033502 -2.0032722 -2.0032172 -2.0031878 -2.0031321 -2.0030250 -2.0023247 -2.0023005 -2.0022465 -2.0021212 -1.4565874 -0.3967498 -0.3889886 -0.3800321 -0.2420137 -0.1973972 0.2445232 0.2790347 0.2901427 0.3172171 0.3258372 0.3557008 0.3799982 0.4350418 0.4432851 0.4705678 0.4747371 0.4948751 0.5674690 0.5731180 0.5792732 0.6623130 0.7551283 0.7789057 0.9099760 0.9761046 0.9996681 1.0011561 1.0352934 1.0636142 1.0818761 1.1166218 1.1589862 1.1713658 1.1859150 1.1935213 1.2253057 1.2518245 1.2725890 1.2879644 1.2972246 1.3196418 1.4400383 1.5090623 1.5852823 1.6143559 1.6270942 1.6800701 1.7241554 1.7721385 1.7751129 1.7788045 1.9199085 1.9470773 1.9500576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.84000 6957 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827209 -3.3826282 -3.3824072 -3.3823120 -3.3762156 -3.3761493 -2.0033374 -2.0033030 -2.0032173 -2.0031467 -2.0030501 -2.0030422 -2.0022944 -2.0022898 -2.0021860 -2.0021096 -1.4558932 -0.4358864 -0.3751488 -0.3505852 -0.2354602 -0.2035855 0.2114840 0.2533159 0.3296579 0.3305979 0.3327514 0.3377774 0.4193494 0.4298671 0.4377957 0.4423272 0.4514771 0.4686571 0.5778705 0.6204102 0.6462185 0.6801800 0.7118666 0.8095417 0.8741864 0.9107952 0.9134030 0.9969253 1.0170723 1.0820497 1.1119236 1.1135339 1.1518346 1.1720982 1.1946217 1.2210284 1.2236566 1.2629364 1.2957212 1.2989391 1.3186661 1.3620166 1.4246147 1.5502759 1.5585448 1.5803171 1.6121718 1.6231090 1.6789933 1.7562655 1.7892712 1.9098128 1.9130238 1.9858605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 669.623 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.54000 0.84000 6958 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830253 -3.3826356 -3.3823982 -3.3820081 -3.3762490 -3.3761161 -2.0033320 -2.0032944 -2.0032166 -2.0031597 -2.0030480 -2.0030440 -2.0022932 -2.0022860 -2.0021951 -2.0021108 -1.4559336 -0.4349489 -0.3760021 -0.3509212 -0.2372804 -0.2012471 0.2123535 0.2511039 0.3286498 0.3317175 0.3334891 0.3380074 0.4146149 0.4323716 0.4391026 0.4442998 0.4512009 0.4706026 0.5819389 0.6188446 0.6431690 0.6828473 0.7064884 0.8098493 0.8715910 0.8967797 0.9188858 0.9915222 1.0195131 1.0853396 1.1147047 1.1274818 1.1561070 1.1792558 1.1981559 1.2229353 1.2294018 1.2622175 1.2951561 1.3004704 1.3193744 1.3545958 1.4158290 1.5294336 1.5375893 1.5730486 1.6009226 1.6421607 1.6770842 1.7778324 1.7928641 1.9034718 1.9266756 1.9932973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.84000 6959 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833593 -3.3826053 -3.3824280 -3.3816746 -3.3762819 -3.3760825 -2.0033312 -2.0032874 -2.0032195 -2.0031679 -2.0030605 -2.0030422 -2.0022915 -2.0022855 -2.0021974 -2.0021028 -1.4559768 -0.4333578 -0.3770903 -0.3518161 -0.2386753 -0.1993740 0.2143145 0.2489707 0.3261925 0.3319222 0.3356482 0.3382891 0.4097790 0.4315160 0.4436206 0.4469125 0.4515189 0.4727087 0.5827738 0.6190370 0.6390577 0.6807177 0.7027608 0.8165120 0.8674630 0.8871580 0.9256366 0.9812246 1.0260279 1.0886891 1.1155517 1.1426482 1.1558587 1.1844512 1.2062136 1.2212043 1.2355025 1.2593287 1.2930786 1.3068832 1.3103456 1.3645807 1.4031122 1.4997422 1.5272001 1.5650927 1.5857774 1.6670600 1.6808597 1.7778798 1.8190273 1.8986830 1.9336493 1.9934811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.84000 6960 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836826 -3.3825743 -3.3824587 -3.3813523 -3.3763133 -3.3760514 -2.0033343 -2.0032819 -2.0032263 -2.0031583 -2.0030599 -2.0030341 -2.0022913 -2.0022764 -2.0021957 -2.0021013 -1.4560217 -0.4311376 -0.3783647 -0.3532688 -0.2396710 -0.1979824 0.2174511 0.2470671 0.3236832 0.3311004 0.3379541 0.3384767 0.4050860 0.4301696 0.4470761 0.4498570 0.4537154 0.4749587 0.5798308 0.6210102 0.6334125 0.6757053 0.7008230 0.8280471 0.8606574 0.8856842 0.9300109 0.9716013 1.0347705 1.0895797 1.1193168 1.1500420 1.1604982 1.1837639 1.2175646 1.2192685 1.2390251 1.2515754 1.2869133 1.2988441 1.3220950 1.3848168 1.3878491 1.4722869 1.5190425 1.5527254 1.5806557 1.6730669 1.7013693 1.7805326 1.8428244 1.8976236 1.9306255 1.9858537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.84000 6961 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839880 -3.3825449 -3.3824878 -3.3810501 -3.3763431 -3.3760219 -2.0033344 -2.0032798 -2.0032259 -2.0031563 -2.0030701 -2.0030284 -2.0023145 -2.0022881 -2.0022048 -2.0021071 -1.4560673 -0.4283249 -0.3797629 -0.3552738 -0.2403202 -0.1970471 0.2217737 0.2455076 0.3213839 0.3292176 0.3380367 0.3406658 0.4006535 0.4289630 0.4482054 0.4529386 0.4581950 0.4773478 0.5744949 0.6221602 0.6265615 0.6702020 0.7008421 0.8406521 0.8567693 0.8890393 0.9282162 0.9685495 1.0444025 1.0881582 1.1260643 1.1474421 1.1718494 1.1809242 1.2130204 1.2283170 1.2372638 1.2433000 1.2768238 1.2964988 1.3334405 1.3761251 1.4104182 1.4479781 1.5115342 1.5412754 1.5822453 1.6741082 1.7188739 1.7921567 1.8557251 1.9018708 1.9202209 1.9685815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.84000 6962 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842693 -3.3825170 -3.3825146 -3.3807703 -3.3763706 -3.3759941 -2.0033381 -2.0032750 -2.0032224 -2.0031577 -2.0030734 -2.0030126 -2.0023128 -2.0022811 -2.0022061 -2.0021110 -1.4561120 -0.4249675 -0.3812143 -0.3578166 -0.2406907 -0.1965092 0.2272156 0.2443714 0.3193837 0.3263766 0.3374076 0.3431924 0.3965669 0.4280340 0.4484547 0.4560566 0.4630424 0.4798601 0.5684695 0.6151651 0.6239923 0.6657190 0.7029820 0.8449093 0.8649824 0.8946877 0.9219079 0.9727722 1.0538589 1.0861521 1.1339584 1.1441241 1.1724906 1.1859625 1.2033909 1.2223785 1.2364419 1.2458608 1.2684770 1.2957580 1.3275020 1.3842986 1.4253526 1.4400787 1.5032213 1.5351073 1.5884978 1.6746561 1.7267528 1.8126642 1.8572740 1.8920840 1.9265810 1.9396472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.84000 6963 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845251 -3.3825395 -3.3824925 -3.3805178 -3.3763954 -3.3759700 -2.0033532 -2.0032723 -2.0032264 -2.0031628 -2.0030729 -2.0030321 -2.0023257 -2.0022776 -2.0022051 -2.0021185 -1.4561545 -0.4211283 -0.3826457 -0.3608713 -0.2408544 -0.1962890 0.2335996 0.2437336 0.3176573 0.3227560 0.3363565 0.3456518 0.3928701 0.4274504 0.4483425 0.4590792 0.4673035 0.4824566 0.5630096 0.6048645 0.6206501 0.6626247 0.7073213 0.8433457 0.8791132 0.9000137 0.9205640 0.9800176 1.0617263 1.0845828 1.1395875 1.1415515 1.1670009 1.1868113 1.1941015 1.2123533 1.2374461 1.2495852 1.2632250 1.2948401 1.3128733 1.3904227 1.4240641 1.4648770 1.4955447 1.5345620 1.5980614 1.6748029 1.7282365 1.8289191 1.8568812 1.8773149 1.9064895 1.9406724 1.9875739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.66000 0.84000 6964 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847485 -3.3825611 -3.3824708 -3.3802973 -3.3764173 -3.3759487 -2.0033475 -2.0032802 -2.0032244 -2.0031665 -2.0030903 -2.0030140 -2.0023124 -2.0022884 -2.0022178 -2.0021152 -1.4561934 -0.4168874 -0.3839867 -0.3643917 -0.2408799 -0.1962954 0.2401244 0.2442007 0.3156903 0.3190150 0.3349217 0.3479563 0.3896229 0.4272795 0.4478616 0.4618812 0.4705914 0.4850843 0.5590361 0.5944828 0.6145221 0.6606084 0.7137326 0.8383843 0.8914827 0.9042610 0.9313374 0.9877139 1.0667019 1.0828967 1.1373880 1.1424943 1.1614563 1.1715148 1.1965008 1.2058631 1.2335889 1.2533232 1.2625855 1.2928036 1.3017387 1.3762255 1.4441495 1.4829213 1.4968252 1.5399150 1.6106611 1.6748579 1.7268528 1.8242329 1.8471741 1.8744759 1.8889764 1.9484798 1.9745434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1291.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.68000 0.84000 6965 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849364 -3.3825792 -3.3824528 -3.3801120 -3.3764356 -3.3759311 -2.0033474 -2.0032780 -2.0032288 -2.0031721 -2.0031042 -2.0030082 -2.0023248 -2.0022864 -2.0022238 -2.0021082 -1.4562274 -0.4123495 -0.3851725 -0.3683037 -0.2408269 -0.1964381 0.2423414 0.2499406 0.3115566 0.3171731 0.3331790 0.3500152 0.3868777 0.4275683 0.4469084 0.4643534 0.4727599 0.4876538 0.5571592 0.5849348 0.6064580 0.6592026 0.7219145 0.8289539 0.9011800 0.9133810 0.9496272 0.9947433 1.0678515 1.0784728 1.1338688 1.1418582 1.1469205 1.1666011 1.1916840 1.2045440 1.2288166 1.2565876 1.2652922 1.2885512 1.2973648 1.3595877 1.4548151 1.4978252 1.5102968 1.5524775 1.6242486 1.6758582 1.7236030 1.8106001 1.8277785 1.8478266 1.9087387 1.9506587 1.9643906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.84000 6966 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825935 -3.3824385 -3.3799655 -3.3764505 -3.3759164 -2.0033436 -2.0032773 -2.0032238 -2.0031778 -2.0031127 -2.0030156 -2.0023105 -2.0023069 -2.0022229 -2.0021116 -1.4562552 -0.4076664 -0.3861464 -0.3724825 -0.2407423 -0.1966363 0.2426870 0.2581842 0.3057289 0.3167865 0.3312724 0.3517397 0.3846863 0.4283322 0.4454407 0.4663972 0.4739155 0.4900190 0.5576604 0.5768322 0.5974641 0.6581432 0.7314959 0.8165289 0.9086655 0.9284320 0.9710895 1.0006865 1.0592602 1.0753164 1.1256477 1.1309753 1.1450416 1.1625042 1.1897035 1.2013507 1.2273389 1.2581632 1.2691765 1.2865936 1.2957970 1.3441601 1.4536433 1.5106977 1.5329358 1.5703615 1.6346444 1.6805873 1.7188523 1.7956785 1.8075101 1.8239073 1.9182548 1.9524506 1.9565492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.72000 0.84000 6967 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851943 -3.3826038 -3.3824282 -3.3798585 -3.3764606 -3.3759063 -2.0033463 -2.0032762 -2.0032204 -2.0031739 -2.0031192 -2.0030221 -2.0023120 -2.0023084 -2.0022235 -2.0021121 -1.4562758 -0.4031017 -0.3868581 -0.3766902 -0.2406603 -0.1968247 0.2429324 0.2667978 0.2990420 0.3169645 0.3294323 0.3530440 0.3830924 0.4294839 0.4435939 0.4679250 0.4743906 0.4919775 0.5604627 0.5706521 0.5883437 0.6573587 0.7419831 0.8031752 0.9141720 0.9475784 0.9926321 1.0064310 1.0411769 1.0759102 1.1019440 1.1288725 1.1486063 1.1593807 1.1905088 1.1964586 1.2279693 1.2575836 1.2729443 1.2879990 1.2955636 1.3306632 1.4504327 1.5155933 1.5608348 1.5899771 1.6371312 1.6891098 1.7144533 1.7820894 1.7905716 1.8026467 1.9186116 1.9496157 1.9506715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.84000 6968 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852602 -3.3826098 -3.3824213 -3.3797939 -3.3764667 -3.3759003 -2.0033482 -2.0032635 -2.0032095 -2.0031782 -2.0031179 -2.0030059 -2.0023238 -2.0023027 -2.0022377 -2.0021109 -1.4562885 -0.3992500 -0.3872596 -0.3803607 -0.2406030 -0.1969563 0.2431132 0.2754019 0.2916831 0.3173492 0.3280104 0.3538600 0.3821270 0.4307109 0.4418334 0.4688734 0.4745217 0.4932964 0.5650344 0.5670033 0.5796905 0.6568669 0.7522364 0.7909381 0.9176100 0.9689899 1.0031669 1.0142456 1.0279815 1.0764100 1.0772552 1.1276677 1.1483665 1.1625217 1.1878779 1.1947421 1.2293149 1.2561963 1.2762151 1.2886062 1.2988769 1.3197971 1.4480964 1.5178753 1.5821355 1.6100226 1.6333377 1.6884349 1.7189718 1.7727824 1.7784083 1.7864319 1.9169503 1.9445074 1.9455754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.84000 6969 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852827 -3.3826123 -3.3824191 -3.3797726 -3.3764688 -3.3758975 -2.0033551 -2.0032687 -2.0032029 -2.0031854 -2.0031203 -2.0030211 -2.0023399 -2.0022992 -2.0022413 -2.0021087 -1.4562928 -0.3975412 -0.3873591 -0.3820452 -0.2405827 -0.1970036 0.2431804 0.2836357 0.2838797 0.3175529 0.3274520 0.3541353 0.3818051 0.4313009 0.4410431 0.4691881 0.4745426 0.4937613 0.5652252 0.5715018 0.5723841 0.6566969 0.7577653 0.7847055 0.9187822 0.9868700 0.9973641 1.0066000 1.0440232 1.0564949 1.0773648 1.1270973 1.1476050 1.1653361 1.1849842 1.1950365 1.2296797 1.2554541 1.2776345 1.2881887 1.3024074 1.3141925 1.4472457 1.5185730 1.5901739 1.6237903 1.6271561 1.6834050 1.7244671 1.7701247 1.7732508 1.7795097 1.9160663 1.9427001 1.9429318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.86000 6970 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825636 -3.3824709 -3.3824689 -3.3761822 -3.3761817 -2.0033232 -2.0033053 -2.0032100 -2.0031461 -2.0030373 -2.0030295 -2.0022952 -2.0022878 -2.0021789 -2.0021007 -1.4558742 -0.4362553 -0.3746086 -0.3505569 -0.2333222 -0.2063514 0.2114112 0.2559078 0.3281572 0.3284933 0.3343265 0.3377491 0.4238021 0.4254089 0.4388482 0.4410934 0.4519501 0.4672153 0.5720090 0.6225404 0.6507215 0.6745692 0.7170602 0.8125276 0.8791183 0.9139602 0.9175728 0.9980801 1.0197863 1.0764254 1.0999870 1.1103217 1.1449194 1.1646565 1.1926358 1.2111993 1.2238687 1.2653998 1.2951411 1.3000571 1.3140471 1.3779800 1.4316025 1.5661673 1.5674960 1.5887320 1.6044257 1.6431195 1.6805863 1.7288675 1.7930706 1.8965901 1.9133237 1.9766963 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1071.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.52000 0.86000 6971 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828705 -3.3825563 -3.3824784 -3.3821638 -3.3762156 -3.3761491 -2.0033312 -2.0033049 -2.0032129 -2.0031634 -2.0030491 -2.0030412 -2.0022961 -2.0022893 -2.0021930 -2.0021096 -1.4558756 -0.4357804 -0.3751202 -0.3508346 -0.2353599 -0.2035435 0.2114150 0.2532497 0.3295183 0.3307564 0.3321352 0.3385306 0.4190366 0.4287900 0.4387888 0.4426892 0.4512070 0.4688554 0.5760949 0.6206025 0.6480700 0.6779287 0.7107103 0.8117524 0.8756435 0.9001128 0.9230508 0.9976805 1.0206952 1.0784972 1.1085210 1.1179136 1.1486543 1.1734617 1.1958767 1.2199109 1.2236002 1.2634244 1.2950127 1.3004415 1.3168425 1.3670054 1.4227414 1.5515602 1.5595024 1.5815898 1.6113650 1.6216044 1.6789373 1.7567405 1.7871022 1.9019574 1.9175350 1.9872758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.86000 6972 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832101 -3.3825862 -3.3824482 -3.3818249 -3.3762485 -3.3761163 -2.0033331 -2.0032959 -2.0032154 -2.0031594 -2.0030465 -2.0030427 -2.0022929 -2.0022860 -2.0021954 -2.0021104 -1.4558808 -0.4346420 -0.3758862 -0.3516668 -0.2369709 -0.2011758 0.2124584 0.2506378 0.3280494 0.3316292 0.3333036 0.3392914 0.4140125 0.4293232 0.4417984 0.4450262 0.4508350 0.4706729 0.5779078 0.6198979 0.6442059 0.6765832 0.7059716 0.8169860 0.8709494 0.8893085 0.9308802 0.9911502 1.0249631 1.0822123 1.1090425 1.1315852 1.1486687 1.1834220 1.2015230 1.2226133 1.2290238 1.2606169 1.2943804 1.3058809 1.3120679 1.3674761 1.4104488 1.5299353 1.5413214 1.5758104 1.5994833 1.6404376 1.6796771 1.7766885 1.7913123 1.8974556 1.9280624 1.9934257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 853.369 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.56000 0.86000 6973 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835400 -3.3826181 -3.3824167 -3.3814956 -3.3762806 -3.3760836 -2.0033313 -2.0032868 -2.0032142 -2.0031582 -2.0030549 -2.0030346 -2.0022870 -2.0022788 -2.0021936 -2.0021078 -1.4558895 -0.4328590 -0.3768730 -0.3530497 -0.2381559 -0.1992999 0.2146729 0.2482359 0.3254544 0.3318127 0.3355207 0.3397148 0.4091286 0.4283358 0.4454317 0.4477554 0.4517866 0.4726704 0.5764468 0.6209278 0.6384978 0.6722084 0.7028977 0.8275595 0.8628696 0.8868051 0.9376853 0.9816414 1.0324941 1.0848318 1.1103960 1.1405601 1.1523594 1.1861412 1.2126306 1.2206686 1.2350319 1.2556978 1.2917490 1.3010495 1.3168855 1.3817332 1.3950896 1.5013035 1.5319263 1.5698493 1.5842809 1.6650044 1.6847645 1.7779728 1.8147441 1.8947514 1.9319072 1.9903479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.86000 6974 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838555 -3.3826482 -3.3823860 -3.3811822 -3.3763112 -3.3760529 -2.0033342 -2.0032842 -2.0032239 -2.0031586 -2.0030526 -2.0030285 -2.0022907 -2.0022752 -2.0021946 -2.0020993 -1.4559012 -0.4304603 -0.3780294 -0.3549750 -0.2389525 -0.1979184 0.2181184 0.2461660 0.3230134 0.3308202 0.3379236 0.3397721 0.4045178 0.4271049 0.4468617 0.4506601 0.4554767 0.4748405 0.5722435 0.6225619 0.6304655 0.6671077 0.7017141 0.8409669 0.8562758 0.8893355 0.9399239 0.9754987 1.0414515 1.0845433 1.1159164 1.1392980 1.1647993 1.1837674 1.2170148 1.2242513 1.2359972 1.2492492 1.2819922 1.2967370 1.3306774 1.3799473 1.4039495 1.4745645 1.5245202 1.5575561 1.5818477 1.6743354 1.7015973 1.7826717 1.8341609 1.8970096 1.9257707 1.9771496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.86000 6975 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841499 -3.3826770 -3.3823576 -3.3808910 -3.3763396 -3.3760242 -2.0033233 -2.0032795 -2.0032236 -2.0031601 -2.0030576 -2.0030188 -2.0023154 -2.0022852 -2.0022004 -2.0021061 -1.4559150 -0.4274869 -0.3792921 -0.3574298 -0.2394208 -0.1969948 0.2227813 0.2445097 0.3208675 0.3286612 0.3393440 0.3404744 0.4002443 0.4260075 0.4469713 0.4536398 0.4603319 0.4771696 0.5667201 0.6196451 0.6235629 0.6627106 0.7027513 0.8467007 0.8625812 0.8942694 0.9348663 0.9773119 1.0504824 1.0828595 1.1241383 1.1364348 1.1751310 1.1813470 1.2099057 1.2263842 1.2334887 1.2480011 1.2718696 1.2959633 1.3341252 1.3781155 1.4290584 1.4521876 1.5171855 1.5466143 1.5860167 1.6761417 1.7175668 1.7961218 1.8431267 1.9035261 1.9136223 1.9535808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.86000 6976 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844195 -3.3827035 -3.3823317 -3.3806249 -3.3763663 -3.3759982 -2.0033539 -2.0032854 -2.0032305 -2.0031636 -2.0030627 -2.0030094 -2.0023221 -2.0022796 -2.0022030 -2.0021123 -1.4559301 -0.4239924 -0.3805916 -0.3603901 -0.2396331 -0.1964619 0.2285692 0.2433186 0.3190473 0.3254809 0.3385606 0.3429255 0.3963699 0.4251706 0.4467000 0.4565904 0.4649317 0.4796360 0.5612092 0.6084865 0.6210238 0.6593450 0.7062602 0.8453946 0.8790799 0.9005462 0.9281613 0.9839169 1.0581706 1.0819251 1.1316958 1.1344671 1.1719852 1.1881083 1.1975052 1.2164376 1.2360351 1.2503835 1.2652531 1.2956534 1.3215748 1.3911167 1.4333389 1.4596901 1.5092065 1.5409867 1.5940577 1.6762995 1.7255378 1.8164847 1.8438190 1.8890703 1.9217065 1.9244379 1.9855422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.86000 6977 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846590 -3.3827265 -3.3823087 -3.3803876 -3.3763894 -3.3759749 -2.0033399 -2.0032833 -2.0032260 -2.0031601 -2.0030646 -2.0030134 -2.0023146 -2.0022763 -2.0022043 -2.0021151 -1.4559455 -0.4200453 -0.3818571 -0.3638180 -0.2396636 -0.1962347 0.2352439 0.2426850 0.3174206 0.3215784 0.3373279 0.3452999 0.3929350 0.4246787 0.4461517 0.4594010 0.4687438 0.4822028 0.5567418 0.5970310 0.6157225 0.6568350 0.7121609 0.8431444 0.8947752 0.9069514 0.9284186 0.9915449 1.0632514 1.0821670 1.1315537 1.1381302 1.1663565 1.1792378 1.1957503 1.2082954 1.2338141 1.2541446 1.2635600 1.2949588 1.3077479 1.3884310 1.4421992 1.4820224 1.5054736 1.5412043 1.6050280 1.6757687 1.7282082 1.8243917 1.8502907 1.8742287 1.8903346 1.9364094 1.9722862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.86000 6978 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848657 -3.3827463 -3.3822892 -3.3801848 -3.3764094 -3.3759555 -2.0033439 -2.0032839 -2.0032220 -2.0031701 -2.0030886 -2.0030101 -2.0023050 -2.0023033 -2.0022193 -2.0021117 -1.4559602 -0.4157347 -0.3830221 -0.3676536 -0.2395821 -0.1962203 0.2407692 0.2444037 0.3146891 0.3183686 0.3357359 0.3474862 0.3899733 0.4245838 0.4452386 0.4619540 0.4715078 0.4847945 0.5540682 0.5863053 0.6081653 0.6548857 0.7200705 0.8375210 0.9064309 0.9141661 0.9405909 0.9986065 1.0658317 1.0808659 1.1302171 1.1381979 1.1578859 1.1672559 1.1937299 1.2045192 1.2296630 1.2580764 1.2656312 1.2923555 1.2993197 1.3727543 1.4595260 1.4945890 1.5154061 1.5484678 1.6180114 1.6751113 1.7279356 1.8145182 1.8415845 1.8603776 1.8874622 1.9434347 1.9603629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.68000 0.86000 6979 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850348 -3.3827628 -3.3822730 -3.3800192 -3.3764262 -3.3759393 -2.0033446 -2.0032822 -2.0032242 -2.0031778 -2.0030994 -2.0030035 -2.0023141 -2.0023047 -2.0022202 -2.0021076 -1.4559733 -0.4111801 -0.3840272 -0.3718010 -0.2394484 -0.1963287 0.2413718 0.2519373 0.3093996 0.3173916 0.3339120 0.3493923 0.3875392 0.4249138 0.4438976 0.4641475 0.4731973 0.4872973 0.5536226 0.5769178 0.5993571 0.6533165 0.7295032 0.8278625 0.9145655 0.9261047 0.9599054 1.0044910 1.0658602 1.0745660 1.1281182 1.1347877 1.1443198 1.1621378 1.1898993 1.2023798 1.2281520 1.2611510 1.2697202 1.2882274 1.2968689 1.3559248 1.4629565 1.5125586 1.5290946 1.5647299 1.6305935 1.6762037 1.7257072 1.8008164 1.8206901 1.8354643 1.9058695 1.9456164 1.9515999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.86000 6980 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851638 -3.3827751 -3.3822606 -3.3798918 -3.3764380 -3.3759269 -2.0033431 -2.0032729 -2.0032184 -2.0031666 -2.0030996 -2.0030020 -2.0023123 -2.0023035 -2.0022144 -2.0021009 -1.4559839 -0.4065696 -0.3848218 -0.3760930 -0.2393092 -0.1964816 0.2414778 0.2604879 0.3029292 0.3172943 0.3320577 0.3509271 0.3856769 0.4256417 0.4421917 0.4658889 0.4740441 0.4895367 0.5554844 0.5693404 0.5901718 0.6520883 0.7399185 0.8158696 0.9206576 0.9427611 0.9815503 1.0093867 1.0542856 1.0723126 1.1143001 1.1283689 1.1457236 1.1554845 1.1905051 1.1982634 1.2294580 1.2619868 1.2745139 1.2879523 1.2961365 1.3403607 1.4599330 1.5226415 1.5519804 1.5851475 1.6378395 1.6823773 1.7218721 1.7873250 1.8004034 1.8136733 1.9132512 1.9437555 1.9476491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.86000 6981 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852515 -3.3827833 -3.3822526 -3.3798058 -3.3764464 -3.3759196 -2.0033455 -2.0032942 -2.0032170 -2.0031721 -2.0031090 -2.0029956 -2.0023137 -2.0023104 -2.0022317 -2.0021073 -1.4559914 -0.4022755 -0.3853633 -0.3801771 -0.2391987 -0.1966181 0.2415806 0.2691064 0.2958183 0.3175415 0.3304587 0.3520045 0.3844163 0.4265857 0.4404205 0.4670991 0.4743668 0.4912666 0.5593759 0.5639977 0.5812813 0.6512276 0.7504565 0.8036941 0.9248783 0.9624999 1.0003548 1.0159414 1.0357377 1.0733932 1.0900713 1.1295285 1.1443757 1.1553983 1.1895951 1.1955560 1.2314616 1.2607473 1.2787145 1.2895066 1.2979130 1.3264704 1.4567726 1.5259949 1.5758727 1.6059553 1.6374718 1.6903243 1.7188864 1.7762002 1.7840768 1.7954067 1.9132461 1.9395454 1.9437143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.74000 0.86000 6982 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852959 -3.3827876 -3.3822482 -3.3797633 -3.3764508 -3.3759146 -2.0033564 -2.0032984 -2.0031994 -2.0031860 -2.0031190 -2.0029906 -2.0023453 -2.0023093 -2.0022394 -2.0021040 -1.4559953 -0.3992415 -0.3856099 -0.3831345 -0.2391383 -0.1966970 0.2416499 0.2768465 0.2888731 0.3178109 0.3294930 0.3525601 0.3837809 0.4273273 0.4392020 0.4677169 0.4744535 0.4922227 0.5610912 0.5648155 0.5734601 0.6507847 0.7586915 0.7944913 0.9270561 0.9828342 1.0046324 1.0138587 1.0381842 1.0644997 1.0752634 1.1323222 1.1388872 1.1598515 1.1856574 1.1961101 1.2327167 1.2593729 1.2820709 1.2890261 1.3047611 1.3147771 1.4550049 1.5273038 1.5903482 1.6234233 1.6335145 1.6889907 1.7225835 1.7699004 1.7741872 1.7839277 1.9121152 1.9372866 1.9392973 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 0.88000 6983 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826262 -3.3824069 -3.3823139 -3.3762162 -3.3761488 -2.0033244 -2.0033110 -2.0032139 -2.0031705 -2.0030420 -2.0030387 -2.0022961 -2.0022875 -2.0022010 -2.0021094 -1.4558945 -0.4361637 -0.3744021 -0.3505864 -0.2309242 -0.2096259 0.2121703 0.2589915 0.3254335 0.3261796 0.3365738 0.3372991 0.4207386 0.4285152 0.4402449 0.4404177 0.4527973 0.4660462 0.5667119 0.6249417 0.6544170 0.6683368 0.7235079 0.8162386 0.8851050 0.9161948 0.9223200 0.9970058 1.0204318 1.0709749 1.0882310 1.1075664 1.1385330 1.1562267 1.1902113 1.2031828 1.2236509 1.2684076 1.2946172 1.3008149 1.3097542 1.3930621 1.4388284 1.5480466 1.5831700 1.5871864 1.6333824 1.6625898 1.6818600 1.7072876 1.7981677 1.8785221 1.9168109 1.9661385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 983.611 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.50000 0.88000 6984 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827140 -3.3827131 -3.3823214 -3.3823198 -3.3761825 -3.3761818 -2.0033242 -2.0033080 -2.0032090 -2.0031632 -2.0030370 -2.0030299 -2.0022968 -2.0022880 -2.0021862 -2.0021037 -1.4558565 -0.4361534 -0.3745694 -0.3508061 -0.2331632 -0.2063858 0.2113364 0.2558781 0.3276544 0.3289555 0.3334384 0.3388113 0.4233878 0.4247209 0.4394480 0.4415910 0.4516652 0.4673590 0.5705898 0.6226585 0.6521315 0.6723114 0.7164104 0.8144278 0.8808954 0.9036433 0.9269418 0.9993108 1.0227157 1.0722683 1.0997213 1.1118919 1.1406712 1.1669910 1.1936800 1.2101201 1.2238195 1.2663319 1.2947827 1.3010458 1.3132021 1.3814569 1.4299571 1.5645776 1.5729852 1.5867294 1.6051363 1.6419089 1.6810032 1.7293017 1.7908291 1.8910794 1.9158903 1.9780851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.88000 6985 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830572 -3.3827449 -3.3822909 -3.3819781 -3.3762152 -3.3761491 -2.0033313 -2.0033021 -2.0032125 -2.0031593 -2.0030522 -2.0030399 -2.0022937 -2.0022855 -2.0021923 -2.0021097 -1.4558228 -0.4354760 -0.3749985 -0.3515773 -0.2350022 -0.2035302 0.2114566 0.2527708 0.3291205 0.3306668 0.3315720 0.3400759 0.4182016 0.4264217 0.4409387 0.4436542 0.4507156 0.4688638 0.5729545 0.6212235 0.6486445 0.6717345 0.7108339 0.8180019 0.8757840 0.8920331 0.9354908 0.9972058 1.0254410 1.0754062 1.1042695 1.1199865 1.1402050 1.1801580 1.1980853 1.2197296 1.2233028 1.2636318 1.2945025 1.3046654 1.3128749 1.3754335 1.4176883 1.5523177 1.5630705 1.5839451 1.6106034 1.6193957 1.6819377 1.7557423 1.7854173 1.8926623 1.9227780 1.9882563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.88000 6986 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833939 -3.3827769 -3.3822591 -3.3816432 -3.3762477 -3.3761162 -2.0033284 -2.0032966 -2.0032115 -2.0031671 -2.0030498 -2.0030364 -2.0022930 -2.0022867 -2.0021936 -2.0021062 -1.4557937 -0.4341427 -0.3756714 -0.3528915 -0.2364048 -0.2011538 0.2127074 0.2498433 0.3271890 0.3313554 0.3334538 0.3409086 0.4131120 0.4261842 0.4440943 0.4461278 0.4505920 0.4705683 0.5726730 0.6212925 0.6431833 0.6679467 0.7068553 0.8269597 0.8665291 0.8889857 0.9439647 0.9900209 1.0313575 1.0796533 1.1034085 1.1293612 1.1427400 1.1874406 1.2071003 1.2219834 1.2281323 1.2600468 1.2939316 1.3046548 1.3136183 1.3816213 1.4025533 1.5308697 1.5468492 1.5797859 1.5979964 1.6389152 1.6838904 1.7757831 1.7883331 1.8910016 1.9296797 1.9919911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.88000 6987 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837175 -3.3828080 -3.3822280 -3.3813208 -3.3762789 -3.3760847 -2.0033318 -2.0032889 -2.0032117 -2.0031587 -2.0030476 -2.0030293 -2.0022861 -2.0022777 -2.0021924 -2.0021059 -1.4557692 -0.4321762 -0.3765509 -0.3547385 -0.2373871 -0.1992913 0.2151950 0.2472312 0.3246593 0.3316501 0.3354853 0.3412955 0.4083246 0.4251517 0.4458805 0.4488041 0.4530598 0.4724741 0.5696306 0.6224215 0.6349671 0.6632681 0.7046394 0.8398561 0.8576574 0.8911769 0.9498011 0.9824975 1.0393152 1.0814577 1.1061638 1.1291974 1.1546976 1.1873286 1.2185220 1.2204138 1.2320806 1.2555146 1.2882016 1.2972198 1.3266846 1.3855701 1.3993218 1.5035638 1.5381192 1.5754200 1.5836482 1.6640165 1.6885207 1.7793698 1.8078893 1.8913828 1.9302258 1.9844353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.58000 0.88000 6988 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840236 -3.3828388 -3.3821988 -3.3810191 -3.3763090 -3.3760548 -2.0033439 -2.0032924 -2.0032292 -2.0031688 -2.0030518 -2.0030277 -2.0023179 -2.0022918 -2.0021986 -2.0021075 -1.4557493 -0.4296106 -0.3775839 -0.3571048 -0.2379971 -0.1979322 0.2189531 0.2450253 0.3223958 0.3304751 0.3378156 0.3412317 0.4038818 0.4240004 0.4458462 0.4515820 0.4576524 0.4745723 0.5647965 0.6229265 0.6242989 0.6591087 0.7045570 0.8486648 0.8588916 0.8957105 0.9481827 0.9815412 1.0476396 1.0804171 1.1136947 1.1262643 1.1680021 1.1840135 1.2145299 1.2278114 1.2294697 1.2522403 1.2765473 1.2961361 1.3370720 1.3754365 1.4226122 1.4781927 1.5309542 1.5612997 1.5852853 1.6757702 1.7018205 1.7860430 1.8231881 1.8966641 1.9212086 1.9656680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.88000 6989 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843066 -3.3828660 -3.3821718 -3.3807385 -3.3763359 -3.3760273 -2.0033502 -2.0032883 -2.0032307 -2.0031588 -2.0030487 -2.0030104 -2.0023229 -2.0022823 -2.0021973 -2.0021104 -1.4557337 -0.4264913 -0.3787066 -0.3599679 -0.2383011 -0.1970278 0.2239428 0.2432819 0.3204646 0.3280157 0.3401357 0.3408300 0.3998506 0.4229985 0.4453399 0.4543916 0.4624475 0.4768532 0.5594373 0.6120076 0.6214969 0.6556897 0.7070258 0.8469448 0.8757425 0.9015460 0.9406858 0.9873184 1.0549235 1.0797107 1.1225539 1.1241199 1.1765715 1.1824867 1.2056047 1.2204473 1.2331792 1.2528392 1.2684489 1.2961526 1.3296892 1.3850458 1.4455041 1.4610915 1.5237736 1.5510845 1.5917565 1.6778926 1.7166966 1.8009591 1.8294675 1.9042543 1.9081096 1.9384690 1.9833846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.88000 6990 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845618 -3.3828910 -3.3821475 -3.3804873 -3.3763609 -3.3760026 -2.0033585 -2.0032891 -2.0032286 -2.0031639 -2.0030592 -2.0030059 -2.0023224 -2.0022801 -2.0022018 -2.0021112 -1.4557218 -0.4228774 -0.3798514 -0.3632959 -0.2383756 -0.1965047 0.2300406 0.2420273 0.3188517 0.3245056 0.3396450 0.3427455 0.3962472 0.4222565 0.4446293 0.4571215 0.4666888 0.4792799 0.5546378 0.5996305 0.6170545 0.6528625 0.7121414 0.8459541 0.8941715 0.9079389 0.9347191 0.9948512 1.0597713 1.0809348 1.1214806 1.1311814 1.1717862 1.1866104 1.1946678 1.2121003 1.2320689 1.2555105 1.2652297 1.2960552 1.3150468 1.3952266 1.4467719 1.4781734 1.5174328 1.5466534 1.6009225 1.6772991 1.7254079 1.8182068 1.8325891 1.8849439 1.9067045 1.9212864 1.9696961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.88000 6991 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847858 -3.3829127 -3.3821265 -3.3802670 -3.3763823 -3.3759809 -2.0033478 -2.0032875 -2.0032246 -2.0031655 -2.0030633 -2.0030130 -2.0023155 -2.0022899 -2.0022057 -2.0021139 -1.4557132 -0.4188444 -0.3809507 -0.3670392 -0.2382963 -0.1962730 0.2368845 0.2414297 0.3171757 0.3204917 0.3382631 0.3450251 0.3931071 0.4218444 0.4436703 0.4596806 0.4700202 0.4818076 0.5512563 0.5878733 0.6101180 0.6504832 0.7195617 0.8436339 0.9107796 0.9146460 0.9368182 1.0018402 1.0625799 1.0824905 1.1203811 1.1343901 1.1653618 1.1745902 1.1955025 1.2052233 1.2285994 1.2595458 1.2663899 1.2952414 1.3029545 1.3867655 1.4606565 1.4944263 1.5212342 1.5482795 1.6123797 1.6757445 1.7292593 1.8147220 1.8484394 1.8706186 1.8756386 1.9318660 1.9580830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.66000 0.88000 6992 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849740 -3.3829308 -3.3821089 -3.3800822 -3.3764001 -3.3759633 -2.0033454 -2.0032896 -2.0032203 -2.0031687 -2.0030710 -2.0030032 -2.0023160 -2.0023083 -2.0022034 -2.0021033 -1.4557072 -0.4144914 -0.3819424 -0.3711220 -0.2381335 -0.1962384 0.2400735 0.2456011 0.3132714 0.3182733 0.3365817 0.3470884 0.3904678 0.4218073 0.4423806 0.4619574 0.4722960 0.4843463 0.5498658 0.5773311 0.6016271 0.6484643 0.7287260 0.8375557 0.9201358 0.9255125 0.9502752 1.0074693 1.0646254 1.0799458 1.1188145 1.1329687 1.1532798 1.1676307 1.1914063 1.2029770 1.2272025 1.2635944 1.2698986 1.2914136 1.2979465 1.3705248 1.4713041 1.5081665 1.5331470 1.5601058 1.6249543 1.6745141 1.7301239 1.8038202 1.8356252 1.8481944 1.8861486 1.9367267 1.9491036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.68000 0.88000 6993 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851234 -3.3829456 -3.3820947 -3.3799357 -3.3764151 -3.3759490 -2.0033484 -2.0032911 -2.0032189 -2.0031762 -2.0030954 -2.0030009 -2.0023179 -2.0023063 -2.0022137 -2.0021018 -1.4557033 -0.4099610 -0.3827733 -0.3754212 -0.2379458 -0.1963130 0.2400192 0.2537571 0.3072971 0.3177949 0.3347846 0.3488302 0.3883683 0.4221411 0.4407703 0.4638544 0.4735934 0.4867531 0.5506824 0.5684749 0.5925111 0.6468080 0.7390323 0.8278803 0.9266710 0.9396280 0.9700789 1.0118030 1.0634897 1.0726239 1.1163601 1.1248863 1.1444812 1.1618294 1.1904090 1.1995278 1.2288626 1.2657039 1.2750829 1.2882893 1.2969621 1.3536965 1.4698634 1.5263123 1.5457657 1.5808834 1.6355440 1.6764622 1.7287467 1.7914530 1.8132136 1.8253585 1.9026561 1.9356195 1.9446218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.88000 6994 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852322 -3.3829558 -3.3820841 -3.3798286 -3.3764251 -3.3759386 -2.0033478 -2.0032996 -2.0032037 -2.0031729 -2.0030969 -2.0029829 -2.0023175 -2.0023068 -2.0022286 -2.0020976 -1.4557009 -0.4055001 -0.3834026 -0.3797022 -0.2377797 -0.1964219 0.2399620 0.2621489 0.3006046 0.3178447 0.3331168 0.3501583 0.3868438 0.4227614 0.4390270 0.4652856 0.4742065 0.4888114 0.5535076 0.5617580 0.5835451 0.6455628 0.7497435 0.8165843 0.9315676 0.9571407 0.9907291 1.0160712 1.0490504 1.0722484 1.1021332 1.1175034 1.1479442 1.1553299 1.1908089 1.1962817 1.2317941 1.2651517 1.2802839 1.2902286 1.2970028 1.3383014 1.4661140 1.5330165 1.5679427 1.6025806 1.6394948 1.6842319 1.7254569 1.7803839 1.7928814 1.8055694 1.9084467 1.9329659 1.9419894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1142.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.24000 0.72000 0.88000 6995 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852980 -3.3829621 -3.3820779 -3.3797639 -3.3764312 -3.3759323 -2.0033440 -2.0033004 -2.0031994 -2.0031753 -2.0031021 -2.0029797 -2.0023332 -2.0023036 -2.0022310 -2.0020986 -1.4556996 -0.4016791 -0.3838696 -0.3833344 -0.2376673 -0.1965100 0.2399570 0.2697962 0.2940426 0.3180613 0.3318898 0.3509907 0.3859204 0.4234190 0.4375785 0.4661728 0.4744361 0.4902344 0.5565237 0.5587774 0.5755469 0.6447875 0.7593472 0.8062537 0.9345882 0.9764888 1.0044498 1.0222438 1.0345512 1.0712391 1.0805353 1.1179225 1.1489831 1.1547388 1.1872884 1.1968882 1.2341528 1.2634385 1.2848879 1.2910250 1.3015899 1.3247729 1.4633450 1.5351090 1.5868576 1.6216824 1.6378974 1.6915038 1.7232058 1.7725187 1.7780999 1.7904867 1.9085127 1.9316439 1.9373518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 691.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.74000 0.88000 6996 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853201 -3.3829644 -3.3820758 -3.3797426 -3.3764335 -3.3759302 -2.0033511 -2.0033046 -2.0031980 -2.0031854 -2.0031082 -2.0029860 -2.0023471 -2.0023016 -2.0022371 -2.0021014 -1.4556992 -0.3999502 -0.3851503 -0.3838769 -0.2376279 -0.1965434 0.2399611 0.2737217 0.2904912 0.3181761 0.3314294 0.3512739 0.3856113 0.4237153 0.4369922 0.4664712 0.4744862 0.4907476 0.5556050 0.5613742 0.5711695 0.6445231 0.7638580 0.8014416 0.9356117 0.9899469 1.0056607 1.0150988 1.0472097 1.0554074 1.0766539 1.1183295 1.1473057 1.1570910 1.1848975 1.1975867 1.2349810 1.2625063 1.2879586 1.2894779 1.3076489 1.3162062 1.4623311 1.5357054 1.5942197 1.6306093 1.6363670 1.6918926 1.7243023 1.7697027 1.7721688 1.7845353 1.9080670 1.9322483 1.9336985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1045.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.46000 0.90000 6997 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828763 -3.3827829 -3.3822496 -3.3821583 -3.3762501 -3.3761153 -2.0033190 -2.0033054 -2.0032150 -2.0031881 -2.0030459 -2.0030388 -2.0022986 -2.0022863 -2.0021827 -2.0021103 -1.4559538 -0.4356112 -0.3745225 -0.3506732 -0.2283133 -0.2133335 0.2137014 0.2625605 0.3214754 0.3242529 0.3364611 0.3389589 0.4162597 0.4330828 0.4399830 0.4423139 0.4539465 0.4651739 0.5621115 0.6276493 0.6574562 0.6616560 0.7308359 0.8205710 0.8918765 0.9172045 0.9276086 0.9947557 1.0185879 1.0645774 1.0782101 1.1054222 1.1315833 1.1471912 1.1892536 1.1976383 1.2230361 1.2713600 1.2943792 1.3015946 1.3061315 1.4051204 1.4468204 1.5262001 1.5875896 1.6010238 1.6495435 1.6795803 1.6827392 1.7068618 1.8041756 1.8594515 1.9208202 1.9556402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.90000 6998 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828695 -3.3825569 -3.3824769 -3.3821652 -3.3762164 -3.3761482 -2.0033239 -2.0033107 -2.0032094 -2.0031628 -2.0030414 -2.0030385 -2.0022971 -2.0022873 -2.0021898 -2.0021059 -1.4558768 -0.4360650 -0.3743542 -0.3508365 -0.2306965 -0.2097398 0.2120807 0.2589884 0.3248340 0.3267067 0.3348846 0.3391904 0.4203217 0.4278244 0.4407476 0.4410439 0.4525103 0.4661346 0.5656108 0.6250309 0.6553965 0.6661535 0.7232848 0.8178360 0.8870563 0.9071654 0.9305137 0.9982870 1.0230314 1.0663579 1.0886801 1.1093363 1.1321968 1.1603897 1.1911719 1.2024508 1.2236200 1.2694038 1.2945259 1.3018730 1.3094132 1.3954897 1.4374756 1.5486135 1.5832953 1.5883756 1.6340748 1.6609444 1.6837876 1.7071857 1.7960697 1.8745583 1.9183564 1.9674229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 816.954 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.90000 6999 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829019 -3.3829013 -3.3821346 -3.3821332 -3.3761824 -3.3761818 -2.0033252 -2.0033088 -2.0032123 -2.0031633 -2.0030405 -2.0030287 -2.0022968 -2.0022894 -2.0021864 -2.0021040 -1.4558038 -0.4358515 -0.3744425 -0.3515486 -0.2327563 -0.2064233 0.2112999 0.2553733 0.3270894 0.3297561 0.3318841 0.3407300 0.4222506 0.4229854 0.4410129 0.4428901 0.4510957 0.4673011 0.5682141 0.6229676 0.6522955 0.6663343 0.7170644 0.8196917 0.8816908 0.8952220 0.9394430 0.9990902 1.0265639 1.0684168 1.0995103 1.1103925 1.1313275 1.1757731 1.1955817 1.2105580 1.2235238 1.2671106 1.2945174 1.3043627 1.3113503 1.3865896 1.4252478 1.5636855 1.5802228 1.5841150 1.6062966 1.6395782 1.6853015 1.7283636 1.7891717 1.8822300 1.9214475 1.9795033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.90000 7000 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832439 -3.3829348 -3.3821021 -3.3817937 -3.3762147 -3.3761492 -2.0033332 -2.0033031 -2.0032107 -2.0031700 -2.0030489 -2.0030416 -2.0022937 -2.0022840 -2.0021913 -2.0021084 -1.4557358 -0.4349767 -0.3747855 -0.3527968 -0.2343914 -0.2035479 0.2115764 0.2518999 0.3286228 0.3295805 0.3321501 0.3419214 0.4169857 0.4236402 0.4432277 0.4450741 0.4501357 0.4686836 0.5687976 0.6221489 0.6472534 0.6631585 0.7123452 0.8266303 0.8713308 0.8920731 0.9490656 0.9951552 1.0314249 1.0731243 1.0996088 1.1173666 1.1327880 1.1870031 1.2022163 1.2202351 1.2227818 1.2641724 1.2945819 1.3069916 1.3120189 1.3855956 1.4100334 1.5530217 1.5687540 1.5872545 1.6095859 1.6175845 1.6869256 1.7530463 1.7845895 1.8843480 1.9273145 1.9882104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.90000 7001 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835748 -3.3829674 -3.3820708 -3.3814642 -3.3762465 -3.3761163 -2.0033390 -2.0032968 -2.0032104 -2.0031596 -2.0030435 -2.0030378 -2.0022895 -2.0022798 -2.0021896 -2.0021056 -1.4556736 -0.4334561 -0.3753610 -0.3545682 -0.2355879 -0.2011854 0.2130607 0.2487176 0.3262795 0.3310561 0.3338012 0.3426554 0.4120173 0.4230484 0.4452316 0.4474778 0.4511531 0.4702935 0.5668342 0.6225590 0.6391308 0.6589555 0.7092636 0.8378941 0.8607627 0.8942843 0.9575444 0.9882943 1.0382294 1.0779280 1.0982961 1.1187578 1.1429607 1.1896819 1.2137384 1.2213889 1.2269620 1.2608343 1.2930907 1.2986637 1.3230428 1.3914421 1.3978722 1.5323831 1.5535927 1.5847508 1.5967525 1.6381493 1.6886829 1.7741812 1.7851811 1.8855161 1.9309082 1.9888455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.90000 7002 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838909 -3.3829985 -3.3820406 -3.3811513 -3.3762771 -3.3760857 -2.0033370 -2.0032947 -2.0032162 -2.0031677 -2.0030439 -2.0030200 -2.0022905 -2.0022779 -2.0021921 -2.0021002 -1.4556177 -0.4313170 -0.3761288 -0.3568470 -0.2363759 -0.1993542 0.2158315 0.2459308 0.3239506 0.3314484 0.3355566 0.3429097 0.4074315 0.4219950 0.4451209 0.4499851 0.4551248 0.4721221 0.5628051 0.6230546 0.6280606 0.6551528 0.7081454 0.8501842 0.8555599 0.8988577 0.9601873 0.9850583 1.0457383 1.0787287 1.1034748 1.1159124 1.1570209 1.1881816 1.2180468 1.2243097 1.2282204 1.2578650 1.2825120 1.2965857 1.3364048 1.3772396 1.4166878 1.5066879 1.5451112 1.5784473 1.5867025 1.6638282 1.6917841 1.7820057 1.7989528 1.8888656 1.9283218 1.9762763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 646.492 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.58000 0.90000 7003 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841856 -3.3830272 -3.3820126 -3.3808598 -3.3763055 -3.3760562 -2.0033457 -2.0032923 -2.0032117 -2.0031615 -2.0030283 -2.0030139 -2.0023154 -2.0022846 -2.0021903 -2.0021050 -1.4555685 -0.4285979 -0.3770346 -0.3596126 -0.2368123 -0.1980297 0.2198948 0.2436063 0.3219321 0.3300656 0.3378020 0.3426860 0.4032551 0.4209149 0.4443158 0.4525741 0.4599150 0.4741696 0.5577682 0.6153391 0.6220495 0.6518195 0.7094874 0.8485898 0.8701957 0.9048090 0.9539022 0.9900135 1.0524368 1.0779754 1.1128929 1.1131708 1.1703457 1.1845915 1.2117176 1.2233524 1.2299727 1.2567080 1.2724394 1.2967105 1.3367462 1.3785104 1.4410091 1.4835488 1.5382443 1.5641246 1.5914470 1.6774270 1.7021848 1.7907511 1.8108880 1.8961125 1.9177908 1.9534135 1.9836266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 703.404 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.90000 7004 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844563 -3.3830537 -3.3819879 -3.3805935 -3.3763313 -3.3760311 -2.0033553 -2.0033015 -2.0032286 -2.0031638 -2.0030473 -2.0030069 -2.0023231 -2.0022845 -2.0021965 -2.0021093 -1.4555262 -0.4253493 -0.3780154 -0.3628364 -0.2369695 -0.1971542 0.2251808 0.2417715 0.3202452 0.3272890 0.3401354 0.3420390 0.3995130 0.4199936 0.4433602 0.4551425 0.4644551 0.4764007 0.5528083 0.6022525 0.6184100 0.6488110 0.7136035 0.8477393 0.8883594 0.9114442 0.9457102 0.9976254 1.0570469 1.0791201 1.1106698 1.1228969 1.1766684 1.1834440 1.2011661 1.2161573 1.2297887 1.2580249 1.2677369 1.2968274 1.3227517 1.3933314 1.4591075 1.4752435 1.5315783 1.5552529 1.5986960 1.6790439 1.7165514 1.8061460 1.8158182 1.8986692 1.9084771 1.9241481 1.9670338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.62000 0.90000 7005 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846968 -3.3830773 -3.3819655 -3.3803578 -3.3763543 -3.3760078 -2.0033546 -2.0032959 -2.0032228 -2.0031621 -2.0030557 -2.0030078 -2.0023232 -2.0022809 -2.0021964 -2.0021081 -1.4554905 -0.4216362 -0.3790054 -0.3664763 -0.2369265 -0.1966465 0.2315291 0.2404419 0.3188250 0.3234753 0.3406419 0.3427453 0.3962263 0.4193329 0.4422628 0.4576138 0.4682811 0.4787880 0.5488408 0.5896446 0.6121716 0.6461026 0.7203113 0.8474742 0.9069978 0.9182341 0.9413319 1.0045299 1.0599943 1.0817640 1.1096869 1.1293093 1.1710710 1.1825967 1.1951514 1.2082894 1.2264768 1.2614108 1.2676585 1.2968650 1.3085788 1.3974209 1.4635953 1.4934769 1.5293806 1.5523707 1.6082220 1.6772930 1.7263065 1.8105729 1.8312956 1.8795269 1.8924996 1.9186695 1.9554058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.90000 7006 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830973 -3.3819461 -3.3801543 -3.3763741 -3.3759878 -2.0033416 -2.0032953 -2.0032202 -2.0031673 -2.0030527 -2.0029911 -2.0022958 -2.0022912 -2.0021970 -2.0020942 -1.4554613 -0.4175416 -0.3799411 -0.3704710 -0.2367602 -0.1964135 0.2380877 0.2402182 0.3167451 0.3197444 0.3392260 0.3448752 0.3934214 0.4189876 0.4409464 0.4598969 0.4711373 0.4812682 0.5465589 0.5781060 0.6041046 0.6437007 0.7290531 0.8449205 0.9227663 0.9263857 0.9453251 1.0097291 1.0628121 1.0828165 1.1088552 1.1297106 1.1624516 1.1741140 1.1941396 1.2030224 1.2248885 1.2657178 1.2706125 1.2952468 1.2995634 1.3858150 1.4770807 1.5052224 1.5390652 1.5577405 1.6194534 1.6748380 1.7314698 1.8034201 1.8480838 1.8624409 1.8672357 1.9252334 1.9476694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.90000 7007 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850724 -3.3831140 -3.3819301 -3.3799893 -3.3763907 -3.3759714 -2.0033451 -2.0032953 -2.0032149 -2.0031743 -2.0030662 -2.0030001 -2.0023191 -2.0023098 -2.0022010 -2.0021013 -1.4554385 -0.4131788 -0.3807661 -0.3747277 -0.2365404 -0.1963610 0.2385908 0.2470101 0.3117633 0.3185005 0.3375644 0.3467911 0.3911251 0.4189795 0.4393787 0.4618795 0.4729703 0.4837287 0.5463196 0.5680923 0.5951572 0.6416476 0.7391671 0.8384549 0.9312402 0.9387131 0.9597867 1.0132878 1.0653846 1.0787936 1.1058657 1.1261018 1.1492080 1.1699140 1.1910776 1.2004103 1.2265302 1.2691030 1.2753641 1.2898460 1.2981570 1.3692897 1.4799047 1.5233067 1.5468413 1.5769542 1.6307539 1.6735155 1.7333167 1.7933788 1.8286007 1.8382926 1.8851284 1.9259493 1.9434542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.90000 7008 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852018 -3.3831266 -3.3819176 -3.3798622 -3.3764032 -3.3759592 -2.0033499 -2.0033060 -2.0032033 -2.0031776 -2.0030891 -2.0029814 -2.0023213 -2.0023073 -2.0022279 -2.0020983 -1.4554217 -0.4087241 -0.3814410 -0.3790764 -0.2363242 -0.1964038 0.2382944 0.2550652 0.3055499 0.3182812 0.3359224 0.3483472 0.3893733 0.4192725 0.4376580 0.4634735 0.4739638 0.4859966 0.5480787 0.5600424 0.5861814 0.6400187 0.7499468 0.8289791 0.9372230 0.9533700 0.9792839 1.0162595 1.0605884 1.0738262 1.1034929 1.1127962 1.1452707 1.1646911 1.1915300 1.1970846 1.2301472 1.2694257 1.2811139 1.2897393 1.2979017 1.3528821 1.4760398 1.5378873 1.5605859 1.5998252 1.6386523 1.6770492 1.7325122 1.7834833 1.8049663 1.8172365 1.8997371 1.9246802 1.9404066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.90000 7009 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852896 -3.3831350 -3.3819093 -3.3797767 -3.3764112 -3.3759510 -2.0033524 -2.0033056 -2.0031991 -2.0031763 -2.0030922 -2.0029676 -2.0023369 -2.0023099 -2.0022276 -2.0020960 -1.4554106 -0.4045281 -0.3832679 -0.3818390 -0.2361558 -0.1964726 0.2381294 0.2626432 0.2992711 0.3183637 0.3345647 0.3494456 0.3881877 0.4197332 0.4360835 0.4645873 0.4744084 0.4878044 0.5510470 0.5546617 0.5780027 0.6388856 0.7603049 0.8187725 0.9410729 0.9708061 0.9972181 1.0210942 1.0445939 1.0736739 1.0918502 1.1036188 1.1494945 1.1597209 1.1890190 1.1969792 1.2336085 1.2673136 1.2860586 1.2937393 1.2990191 1.3380525 1.4721994 1.5418826 1.5808743 1.6197802 1.6401758 1.6865779 1.7294291 1.7756356 1.7853516 1.7991921 1.9046029 1.9246717 1.9363492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.90000 7010 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853336 -3.3831395 -3.3819051 -3.3797333 -3.3764154 -3.3759468 -2.0033521 -2.0033055 -2.0031999 -2.0031828 -2.0030929 -2.0029683 -2.0023519 -2.0022949 -2.0022306 -2.0020952 -1.4554051 -0.4015145 -0.3862195 -0.3821023 -0.2360643 -0.1965193 0.2380630 0.2680171 0.2945760 0.3184895 0.3337799 0.3500138 0.3875955 0.4200945 0.4351014 0.4651583 0.4745647 0.4888302 0.5506967 0.5554658 0.5721153 0.6383021 0.7677340 0.8112150 0.9429817 0.9870822 1.0069270 1.0204863 1.0420516 1.0617522 1.0818541 1.1038076 1.1536815 1.1567227 1.1853514 1.1984864 1.2357843 1.2654249 1.2896163 1.2940975 1.3046580 1.3268572 1.4700210 1.5431162 1.5941445 1.6323548 1.6394443 1.6944785 1.7266084 1.7717268 1.7733340 1.7877024 1.9051006 1.9265392 1.9309559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.44000 0.92000 7011 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830302 -3.3829383 -3.3820941 -3.3820035 -3.3762838 -3.3760817 -2.0033207 -2.0033081 -2.0032086 -2.0031757 -2.0030671 -2.0030380 -2.0022968 -2.0022843 -2.0021790 -2.0021165 -1.4560512 -0.4346024 -0.3749540 -0.3508159 -0.2256699 -0.2172666 0.2159248 0.2665950 0.3167284 0.3224549 0.3352776 0.3414020 0.4118290 0.4376583 0.4400842 0.4446718 0.4553059 0.4646197 0.5583067 0.6306747 0.6547085 0.6600406 0.7385945 0.8253912 0.8991719 0.9165990 0.9333571 0.9913822 1.0154511 1.0568010 1.0704801 1.1040663 1.1232421 1.1378181 1.1884699 1.1961577 1.2221098 1.2738038 1.2940194 1.3014388 1.3042894 1.4102439 1.4556993 1.5115428 1.5825542 1.6194323 1.6427206 1.6832626 1.7028127 1.7292435 1.8107776 1.8399007 1.9250527 1.9465029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 866.971 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.46000 0.92000 7012 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830246 -3.3826340 -3.3823991 -3.3820100 -3.3762496 -3.3761148 -2.0033187 -2.0033011 -2.0032131 -2.0031622 -2.0030496 -2.0030370 -2.0022966 -2.0022874 -2.0021731 -2.0021053 -1.4559362 -0.4355149 -0.3744682 -0.3509253 -0.2279935 -0.2135433 0.2135896 0.2625688 0.3210519 0.3246066 0.3352956 0.3403357 0.4159681 0.4319685 0.4411491 0.4425919 0.4536666 0.4652043 0.5612994 0.6277381 0.6577712 0.6598759 0.7309231 0.8219017 0.8938270 0.9102458 0.9338328 0.9957332 1.0211342 1.0601496 1.0782567 1.1079829 1.1232603 1.1533751 1.1901489 1.1970698 1.2229310 1.2722139 1.2942539 1.3026787 1.3059323 1.4066164 1.4457453 1.5267848 1.5849907 1.6048628 1.6501039 1.6743642 1.6896397 1.7057834 1.8021962 1.8562202 1.9222613 1.9567455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.92000 7013 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830565 -3.3827453 -3.3822896 -3.3819797 -3.3762155 -3.3761483 -2.0033207 -2.0033005 -2.0032125 -2.0031630 -2.0030443 -2.0030379 -2.0022970 -2.0022886 -2.0021751 -2.0021027 -1.4558241 -0.4357654 -0.3742222 -0.3515814 -0.2302388 -0.2098219 0.2119536 0.2584388 0.3241672 0.3276640 0.3330528 0.3414629 0.4191184 0.4261711 0.4418818 0.4428098 0.4518946 0.4660060 0.5639013 0.6251085 0.6551962 0.6605563 0.7243010 0.8221348 0.8883245 0.8987448 0.9425937 0.9980278 1.0266239 1.0613944 1.0901580 1.1061036 1.1235217 1.1711052 1.1932170 1.2029419 1.2233380 1.2703086 1.2945655 1.3045364 1.3087869 1.3983618 1.4331331 1.5487826 1.5799879 1.5944510 1.6350881 1.6570256 1.6908367 1.7060856 1.7945529 1.8674603 1.9231018 1.9690153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 745.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.92000 7014 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830906 -3.3830904 -3.3819470 -3.3819464 -3.3761821 -3.3761815 -2.0033260 -2.0033057 -2.0032098 -2.0031696 -2.0030434 -2.0030295 -2.0022934 -2.0022855 -2.0021844 -2.0021038 -1.4557168 -0.4353528 -0.3742296 -0.3527677 -0.2321062 -0.2064654 0.2112730 0.2544038 0.3266401 0.3303716 0.3307034 0.3428188 0.4206426 0.4207122 0.4429949 0.4447030 0.4503135 0.4670420 0.5650647 0.6234766 0.6506880 0.6579827 0.7190074 0.8269011 0.8769119 0.8959094 0.9530155 0.9966513 1.0319706 1.0652638 1.0978762 1.1052089 1.1244819 1.1852929 1.1985409 1.2122697 1.2230374 1.2679694 1.2946949 1.3072292 1.3111881 1.3929375 1.4179226 1.5639228 1.5812168 1.5886141 1.6079587 1.6370204 1.6919281 1.7258511 1.7884368 1.8738108 1.9271119 1.9802286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 0.92000 7015 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834282 -3.3831244 -3.3819150 -3.3816113 -3.3762141 -3.3761493 -2.0033315 -2.0033058 -2.0032133 -2.0031647 -2.0030392 -2.0030301 -2.0022870 -2.0022817 -2.0021888 -2.0021072 -1.4556158 -0.4342875 -0.3744840 -0.3544669 -0.2335339 -0.2035999 0.2117400 0.2506266 0.3278093 0.3289708 0.3328666 0.3438471 0.4155431 0.4207376 0.4448673 0.4467694 0.4499700 0.4683220 0.5640316 0.6230912 0.6426948 0.6544787 0.7152034 0.8359718 0.8650185 0.8983050 0.9633334 0.9915898 1.0381166 1.0719580 1.0934254 1.1097775 1.1309507 1.1911417 1.2088023 1.2210034 1.2223289 1.2653162 1.2947896 1.3019623 1.3202468 1.3956987 1.4016932 1.5541214 1.5752926 1.5911145 1.6079319 1.6174953 1.6927979 1.7485619 1.7850542 1.8776406 1.9305712 1.9870854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.92000 7016 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837524 -3.3831566 -3.3818849 -3.3812901 -3.3762454 -3.3761173 -2.0033416 -2.0033084 -2.0032136 -2.0031753 -2.0030413 -2.0030247 -2.0022875 -2.0022816 -2.0021906 -2.0021028 -1.4555223 -0.4325896 -0.3749594 -0.3566618 -0.2345278 -0.2012755 0.2134761 0.2472287 0.3254959 0.3308331 0.3342356 0.3444132 0.4108218 0.4199528 0.4447969 0.4489482 0.4528888 0.4698551 0.5608451 0.6232396 0.6314697 0.6511827 0.7131643 0.8482430 0.8564418 0.9030729 0.9699429 0.9872521 1.0447899 1.0765708 1.0938246 1.1074315 1.1444724 1.1910059 1.2188431 1.2207317 1.2259877 1.2628337 1.2886876 1.2969466 1.3337050 1.3821447 1.4123156 1.5346343 1.5606505 1.5895892 1.5968491 1.6382355 1.6931960 1.7691462 1.7850372 1.8815319 1.9309523 1.9839434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.56000 0.92000 7017 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840593 -3.3831864 -3.3818562 -3.3809870 -3.3762745 -3.3760876 -2.0033405 -2.0033054 -2.0032146 -2.0031746 -2.0030328 -2.0030166 -2.0023035 -2.0022821 -2.0021907 -2.0021023 -1.4554374 -0.4302906 -0.3756132 -0.3593313 -0.2351307 -0.1994938 0.2165308 0.2442883 0.3234380 0.3312070 0.3357630 0.3444953 0.4065241 0.4188983 0.4436646 0.4512276 0.4574350 0.4716290 0.5562747 0.6183264 0.6226693 0.6479884 0.7133944 0.8506656 0.8641031 0.9093165 0.9657058 0.9919282 1.0508926 1.0761600 1.1018761 1.1048211 1.1588695 1.1887370 1.2159399 1.2231970 1.2281960 1.2613545 1.2774260 1.2971225 1.3416842 1.3741486 1.4340769 1.5108303 1.5525275 1.5790216 1.5933200 1.6644202 1.6942304 1.7842976 1.7903279 1.8871339 1.9260305 1.9670065 1.9883328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.92000 7018 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843431 -3.3832142 -3.3818298 -3.3807080 -3.3763017 -3.3760601 -2.0033768 -2.0033052 -2.0032151 -2.0031711 -2.0030303 -2.0030140 -2.0023232 -2.0022872 -2.0021901 -2.0021107 -1.4553616 -0.4274338 -0.3763906 -0.3624490 -0.2354077 -0.1982178 0.2208775 0.2418488 0.3216880 0.3295752 0.3379307 0.3440959 0.4026678 0.4178730 0.4423914 0.4535506 0.4621026 0.4736270 0.5513197 0.6048479 0.6196977 0.6448626 0.7163847 0.8492761 0.8808567 0.9163771 0.9570587 1.0000981 1.0552759 1.0762793 1.1015213 1.1139692 1.1715887 1.1845999 1.2079930 1.2193264 1.2277915 1.2614299 1.2706245 1.2976045 1.3306516 1.3871914 1.4587137 1.4908406 1.5461234 1.5663147 1.5984360 1.6787669 1.7023693 1.7960476 1.7983379 1.8942728 1.9151330 1.9411896 1.9669959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.92000 7019 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845992 -3.3832392 -3.3818060 -3.3804566 -3.3763258 -3.3760349 -2.0033626 -2.0032959 -2.0032039 -2.0031650 -2.0030408 -2.0030026 -2.0023218 -2.0022848 -2.0021910 -2.0020995 -1.4552956 -0.4240747 -0.3772295 -0.3659788 -0.2354357 -0.1973800 0.2264122 0.2399209 0.3202529 0.3264809 0.3402245 0.3433001 0.3992681 0.4170279 0.4410755 0.4558463 0.4663049 0.4758229 0.5469159 0.5916061 0.6141997 0.6418834 0.7221870 0.8498258 0.8987845 0.9237102 0.9498998 1.0070774 1.0583736 1.0781374 1.1012245 1.1230549 1.1757226 1.1834384 1.1981356 1.2125639 1.2243438 1.2638906 1.2694470 1.2980997 1.3153463 1.4005814 1.4730386 1.4906091 1.5411890 1.5596311 1.6058078 1.6793068 1.7172898 1.8013319 1.8129562 1.8916615 1.9076119 1.9121953 1.9527632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.62000 0.92000 7020 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848228 -3.3832617 -3.3817854 -3.3802368 -3.3763473 -3.3760135 -2.0033523 -2.0033013 -2.0032204 -2.0031657 -2.0030522 -2.0030033 -2.0023140 -2.0022928 -2.0021970 -2.0021051 -1.4552395 -0.4202844 -0.3780676 -0.3698702 -0.2352958 -0.1968937 0.2329221 0.2385118 0.3189654 0.3224395 0.3415144 0.3430661 0.3963373 0.4164340 0.4396481 0.4580298 0.4696991 0.4781618 0.5438284 0.5792420 0.6066502 0.6391408 0.7303374 0.8498847 0.9166333 0.9312728 0.9476031 1.0117264 1.0617722 1.0798608 1.1021235 1.1263411 1.1692658 1.1799266 1.1957946 1.2045360 1.2217033 1.2677332 1.2715701 1.2981052 1.3027216 1.3987528 1.4812449 1.5050206 1.5449318 1.5592868 1.6149456 1.6763513 1.7283960 1.7987437 1.8352427 1.8727809 1.8799293 1.9138894 1.9454186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.64000 0.92000 7021 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850111 -3.3832803 -3.3817679 -3.3800528 -3.3763657 -3.3759953 -2.0033494 -2.0033010 -2.0032180 -2.0031739 -2.0030573 -2.0029985 -2.0023218 -2.0023092 -2.0021996 -2.0021053 -1.4551937 -0.4161558 -0.3788460 -0.3740496 -0.2350651 -0.1966635 0.2371907 0.2405201 0.3159980 0.3195203 0.3403116 0.3448752 0.3938912 0.4161349 0.4380577 0.4600192 0.4721009 0.4805713 0.5425564 0.5682247 0.5979601 0.6367216 0.7401511 0.8468998 0.9312995 0.9406020 0.9532895 1.0143011 1.0658675 1.0800710 1.1002048 1.1237835 1.1576306 1.1759939 1.1933305 1.2007107 1.2226084 1.2719030 1.2757564 1.2924778 1.2996500 1.3853798 1.4891178 1.5181391 1.5521235 1.5735078 1.6250712 1.6731250 1.7346580 1.7923262 1.8454641 1.8510518 1.8653527 1.9151646 1.9428137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.92000 7022 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851610 -3.3832947 -3.3817535 -3.3799059 -3.3763800 -3.3759806 -2.0033473 -2.0033101 -2.0032017 -2.0031757 -2.0030602 -2.0029812 -2.0023224 -2.0023105 -2.0022152 -2.0020976 -1.4551581 -0.4118217 -0.3795305 -0.3783830 -0.2348112 -0.1965961 0.2366149 0.2480903 0.3104456 0.3188819 0.3388103 0.3466081 0.3919586 0.4161283 0.4363409 0.4617124 0.4735699 0.4829227 0.5432303 0.5589686 0.5890284 0.6347203 0.7508979 0.8401758 0.9406476 0.9519010 0.9682954 1.0160392 1.0676425 1.0774951 1.0941970 1.1174583 1.1467545 1.1731713 1.1922512 1.1979425 1.2268583 1.2736143 1.2815136 1.2893755 1.2999538 1.3690980 1.4864069 1.5378131 1.5580164 1.5971984 1.6346082 1.6724908 1.7372554 1.7845640 1.8199860 1.8305562 1.8847012 1.9149696 1.9405955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.92000 7023 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852702 -3.3833055 -3.3817437 -3.3797993 -3.3763905 -3.3759708 -2.0033548 -2.0033166 -2.0032031 -2.0031797 -2.0030838 -2.0029700 -2.0023250 -2.0023115 -2.0022257 -2.0020954 -1.4551327 -0.4075130 -0.3827403 -0.3799922 -0.2345896 -0.1966112 0.2362046 0.2555144 0.3044714 0.3187667 0.3374427 0.3479476 0.3905559 0.4163449 0.4346851 0.4630017 0.4743226 0.4849905 0.5454399 0.5519640 0.5806888 0.6332209 0.7616816 0.8311844 0.9459917 0.9663682 0.9864839 1.0187584 1.0571061 1.0764590 1.0912522 1.1023688 1.1464523 1.1688132 1.1907744 1.1970083 1.2312863 1.2712242 1.2864939 1.2935193 1.3004125 1.3532820 1.4815905 1.5473106 1.5739990 1.6183450 1.6398781 1.6786619 1.7367148 1.7777453 1.7962131 1.8104912 1.8977849 1.9161033 1.9364158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.70000 0.92000 7024 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853358 -3.3833122 -3.3817368 -3.3797352 -3.3763962 -3.3759643 -2.0033555 -2.0033110 -2.0031978 -2.0031798 -2.0030819 -2.0029588 -2.0023543 -2.0023018 -2.0022249 -2.0020939 -1.4551175 -0.4037708 -0.3864752 -0.3803141 -0.2344403 -0.1966460 0.2359861 0.2615366 0.2993599 0.3188141 0.3364730 0.3487946 0.3897078 0.4166273 0.4334364 0.4638074 0.4746485 0.4864633 0.5464480 0.5494604 0.5740401 0.6322929 0.7708433 0.8226526 0.9487872 0.9817952 1.0013724 1.0237049 1.0431313 1.0694485 1.0874220 1.0935692 1.1504375 1.1656395 1.1866496 1.1988490 1.2348097 1.2681689 1.2899429 1.2996220 1.3023626 1.3401966 1.4780572 1.5496893 1.5908469 1.6322307 1.6407703 1.6912298 1.7332234 1.7742279 1.7782084 1.7941865 1.9024625 1.9193734 1.9306270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.92000 7025 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853571 -3.3833144 -3.3817345 -3.3797133 -3.3763984 -3.3759621 -2.0033503 -2.0033059 -2.0031997 -2.0031782 -2.0030765 -2.0029473 -2.0023517 -2.0022872 -2.0022235 -2.0020881 -1.4551124 -0.4020476 -0.3881962 -0.3804225 -0.2343877 -0.1966618 0.2359183 0.2640474 0.2971629 0.3188523 0.3361209 0.3490843 0.3894273 0.4167579 0.4329622 0.4640827 0.4747319 0.4870061 0.5452429 0.5507330 0.5712128 0.6319772 0.7748653 0.8187706 0.9496768 0.9894875 1.0116218 1.0174336 1.0503343 1.0525848 1.0861427 1.0932458 1.1526589 1.1644641 1.1845945 1.1999048 1.2361969 1.2670888 1.2910581 1.3006712 1.3058339 1.3341634 1.4767999 1.5502828 1.5976460 1.6355367 1.6421440 1.6989953 1.7299542 1.7710178 1.7739562 1.7870337 1.9034321 1.9237241 1.9249520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.42000 0.94000 7026 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831822 -3.3830924 -3.3819389 -3.3818507 -3.3763173 -3.3760493 -2.0033180 -2.0033158 -2.0032083 -2.0031798 -2.0030749 -2.0030364 -2.0023030 -2.0022819 -2.0021771 -2.0021184 -1.4561850 -0.4331452 -0.3756735 -0.3510121 -0.2245015 -0.2198931 0.2187427 0.2710649 0.3113498 0.3207977 0.3338004 0.3438677 0.4074576 0.4405527 0.4422170 0.4473963 0.4567840 0.4643980 0.5553844 0.6339462 0.6477058 0.6623700 0.7463099 0.8305276 0.9067497 0.9140110 0.9394456 0.9868178 1.0123718 1.0485588 1.0650002 1.1033418 1.1138516 1.1283570 1.1831466 1.2019263 1.2205732 1.2756741 1.2934799 1.2987713 1.3050614 1.4047351 1.4655195 1.5082578 1.5688897 1.6379370 1.6385519 1.6832177 1.7214817 1.7609456 1.8176057 1.8203654 1.9290437 1.9398958 1.9922998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 939.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.44000 0.94000 7027 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831776 -3.3827905 -3.3822423 -3.3818572 -3.3762834 -3.3760823 -2.0033204 -2.0033149 -2.0032150 -2.0031738 -2.0030724 -2.0030369 -2.0023002 -2.0022855 -2.0021802 -2.0021173 -1.4560335 -0.4345079 -0.3748956 -0.3510708 -0.2251716 -0.2176521 0.2157849 0.2665939 0.3164006 0.3227356 0.3346415 0.3422533 0.4116162 0.4356076 0.4421847 0.4448732 0.4550371 0.4645864 0.5577588 0.6307908 0.6525505 0.6605430 0.7388690 0.8265038 0.9009175 0.9121185 0.9371807 0.9918936 1.0181210 1.0532453 1.0697200 1.1058908 1.1150152 1.1453926 1.1887835 1.1959757 1.2218362 1.2744486 1.2938276 1.3016844 1.3045214 1.4108860 1.4548673 1.5120468 1.5801014 1.6230666 1.6435789 1.6800092 1.7072767 1.7284018 1.8089987 1.8372255 1.9267904 1.9472483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.94000 7028 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832097 -3.3825873 -3.3824468 -3.3818266 -3.3762492 -3.3761151 -2.0033193 -2.0033026 -2.0032141 -2.0031634 -2.0030544 -2.0030356 -2.0022966 -2.0022890 -2.0021736 -2.0021061 -1.4558834 -0.4352176 -0.3743313 -0.3516754 -0.2274746 -0.2136727 0.2133617 0.2619481 0.3205256 0.3255264 0.3335815 0.3425437 0.4150966 0.4297077 0.4434081 0.4435392 0.4530199 0.4650021 0.5601704 0.6276363 0.6539952 0.6580275 0.7321266 0.8253346 0.8952659 0.9024493 0.9447599 0.9950921 1.0250956 1.0544515 1.0796370 1.1011002 1.1195685 1.1657700 1.1918358 1.1973957 1.2226940 1.2729794 1.2942752 1.3043252 1.3064861 1.4078850 1.4417977 1.5265745 1.5813013 1.6105855 1.6508404 1.6687858 1.6985535 1.7056105 1.8007816 1.8505581 1.9267609 1.9582955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 775.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.94000 7029 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832438 -3.3829349 -3.3821017 -3.3817941 -3.3762152 -3.3761487 -2.0033214 -2.0033081 -2.0032169 -2.0031742 -2.0030353 -2.0030328 -2.0022965 -2.0022891 -2.0021759 -2.0021023 -1.4557371 -0.4352681 -0.3740079 -0.3528042 -0.2295566 -0.2098727 0.2117659 0.2573418 0.3236627 0.3287987 0.3314969 0.3437370 0.4173629 0.4240905 0.4434739 0.4450733 0.4509887 0.4656619 0.5616673 0.6252490 0.6523914 0.6536911 0.7264614 0.8279769 0.8829179 0.9003420 0.9556498 0.9953065 1.0320076 1.0569119 1.0928309 1.0941994 1.1214978 1.1825781 1.1959811 1.2046637 1.2229665 1.2712084 1.2948510 1.3065724 1.3102792 1.4017067 1.4261638 1.5487365 1.5767466 1.6019197 1.6365937 1.6533105 1.6997028 1.7038870 1.7939269 1.8601004 1.9290150 1.9701675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.94000 7030 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832779 -3.3832772 -3.3817621 -3.3817618 -3.3761815 -3.3761814 -2.0033210 -2.0033063 -2.0032107 -2.0031765 -2.0030265 -2.0030201 -2.0022925 -2.0022857 -2.0021693 -2.0020980 -1.4555969 -0.4346626 -0.3739337 -0.3544368 -0.2312200 -0.2065152 0.2112293 0.2529524 0.3263360 0.3291858 0.3316902 0.3449093 0.4181556 0.4188480 0.4447963 0.4467648 0.4496097 0.4665935 0.5613847 0.6240444 0.6448758 0.6507263 0.7220899 0.8346549 0.8700498 0.9029104 0.9672774 0.9919883 1.0383628 1.0636190 1.0877264 1.1041280 1.1221251 1.1915402 1.2042711 1.2145237 1.2226929 1.2691344 1.2953224 1.3044156 1.3181425 1.4001539 1.4088661 1.5650089 1.5788216 1.5969982 1.6100588 1.6351600 1.6993679 1.7218064 1.7891803 1.8670558 1.9316014 1.9801912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.94000 7031 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836095 -3.3833117 -3.3817311 -3.3814333 -3.3762132 -3.3761497 -2.0033340 -2.0033126 -2.0032117 -2.0031799 -2.0030356 -2.0030266 -2.0022858 -2.0022844 -2.0021883 -2.0021047 -1.4554648 -0.4334160 -0.3740984 -0.3565525 -0.2324378 -0.2036908 0.2119147 0.2489152 0.3269813 0.3287842 0.3336214 0.3457396 0.4140058 0.4178259 0.4448572 0.4485571 0.4511217 0.4678027 0.5590222 0.6236792 0.6339142 0.6477751 0.7192636 0.8448550 0.8600457 0.9078466 0.9770706 0.9875532 1.0445005 1.0716246 1.0844472 1.1045468 1.1317291 1.1930384 1.2145811 1.2215182 1.2225584 1.2670327 1.2935016 1.2981622 1.3305218 1.3890216 1.4100261 1.5557371 1.5817992 1.5950785 1.6064897 1.6189072 1.6984765 1.7423002 1.7870865 1.8729538 1.9320317 1.9846288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 717.397 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.94000 7032 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839261 -3.3833431 -3.3817018 -3.3811207 -3.3762435 -3.3761185 -2.0033533 -2.0033118 -2.0032167 -2.0031762 -2.0030376 -2.0030223 -2.0022908 -2.0022818 -2.0021893 -2.0021011 -1.4553423 -0.4315526 -0.3744727 -0.3591294 -0.2332340 -0.2014288 0.2139137 0.2453287 0.3249654 0.3306954 0.3347482 0.3461221 0.4096089 0.4169264 0.4434033 0.4504543 0.4551427 0.4692874 0.5550189 0.6207174 0.6233931 0.6445621 0.7184625 0.8532549 0.8584414 0.9143202 0.9742683 0.9934267 1.0501404 1.0725909 1.0912768 1.1008149 1.1460979 1.1917533 1.2184920 1.2206866 1.2271818 1.2656288 1.2832422 1.2975750 1.3432367 1.3742182 1.4278422 1.5377012 1.5676199 1.5921785 1.5999179 1.6392597 1.6968241 1.7609899 1.7881729 1.8791087 1.9294261 1.9775801 1.9976850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.56000 0.94000 7033 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842218 -3.3833719 -3.3816744 -3.3808293 -3.3762712 -3.3760896 -2.0033764 -2.0033033 -2.0032121 -2.0031644 -2.0030206 -2.0030151 -2.0023216 -2.0022889 -2.0021821 -2.0021057 -1.4552309 -0.4291086 -0.3750120 -0.3621416 -0.2336625 -0.1997153 0.2172416 0.2422486 0.3231950 0.3309180 0.3361403 0.3460368 0.4056605 0.4158831 0.4417649 0.4524350 0.4597301 0.4710245 0.5502256 0.6072930 0.6208559 0.6412452 0.7202891 0.8510670 0.8733531 0.9216349 0.9659615 1.0029347 1.0543677 1.0711802 1.0965028 1.1051816 1.1603029 1.1888832 1.2131713 1.2203838 1.2274314 1.2654439 1.2744717 1.2983107 1.3383535 1.3804090 1.4513427 1.5161477 1.5601226 1.5798277 1.6001731 1.6656863 1.6957757 1.7759581 1.7929269 1.8858290 1.9227574 1.9572548 1.9731684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 645.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.58000 0.94000 7034 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844933 -3.3833985 -3.3816496 -3.3805632 -3.3762967 -3.3760635 -2.0033727 -2.0033019 -2.0032063 -2.0031685 -2.0030275 -2.0030087 -2.0023242 -2.0022873 -2.0021835 -2.0021038 -1.4551317 -0.4261316 -0.3756618 -0.3655580 -0.2337948 -0.1985009 0.2218359 0.2397013 0.3217048 0.3289970 0.3382541 0.3454994 0.4021744 0.4149102 0.4401536 0.4544511 0.4641523 0.4729859 0.5455450 0.5936835 0.6161021 0.6379794 0.7250398 0.8515283 0.8900481 0.9291560 0.9581313 1.0103641 1.0573712 1.0713386 1.0970369 1.1160882 1.1718409 1.1844874 1.2044044 1.2164635 1.2230436 1.2668496 1.2715606 1.2990808 1.3227067 1.3972622 1.4755879 1.5001559 1.5548982 1.5691161 1.6050902 1.6797540 1.7029282 1.7856678 1.8024795 1.8909794 1.9121883 1.9296445 1.9535664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.60000 0.94000 7035 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847335 -3.3834224 -3.3816273 -3.3803277 -3.3763199 -3.3760396 -2.0033674 -2.0033013 -2.0032010 -2.0031651 -2.0030362 -2.0029981 -2.0023212 -2.0022847 -2.0021891 -2.0020984 -1.4550455 -0.4226828 -0.3763621 -0.3693354 -0.2337119 -0.1977097 0.2275499 0.2376814 0.3204883 0.3256007 0.3405053 0.3446152 0.3991554 0.4141275 0.4385391 0.4564442 0.4679802 0.4751334 0.5417730 0.5807112 0.6091592 0.6349030 0.7324376 0.8529981 0.9076898 0.9364323 0.9530553 1.0145237 1.0611478 1.0721744 1.0997297 1.1227374 1.1736928 1.1824175 1.1969435 1.2086382 1.2193788 1.2700294 1.2729169 1.2999392 1.3081277 1.4059518 1.4883627 1.5041482 1.5532226 1.5649014 1.6118838 1.6786524 1.7191199 1.7892395 1.8184334 1.8845396 1.8976593 1.9071801 1.9436053 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.62000 0.94000 7036 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849400 -3.3834432 -3.3816082 -3.3801258 -3.3763396 -3.3760193 -2.0033539 -2.0033017 -2.0031969 -2.0031683 -2.0030453 -2.0029964 -2.0023242 -2.0023152 -2.0021966 -2.0021000 -1.4549729 -0.4188402 -0.3770541 -0.3734149 -0.2334956 -0.1972507 0.2340808 0.2362211 0.3191970 0.3214866 0.3422386 0.3438592 0.3966042 0.4135896 0.4368578 0.4583366 0.4709432 0.4774049 0.5395221 0.5688667 0.6008156 0.6321299 0.7418233 0.8529486 0.9251633 0.9438089 0.9529886 1.0158804 1.0661488 1.0732633 1.1016835 1.1217492 1.1654237 1.1796622 1.1961016 1.2016257 1.2184443 1.2744346 1.2764227 1.2962442 1.3014706 1.3998337 1.4966774 1.5156066 1.5583590 1.5718504 1.6198752 1.6745125 1.7314942 1.7877874 1.8393279 1.8644463 1.8699044 1.9052707 1.9416663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.94000 7037 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851093 -3.3834599 -3.3815922 -3.3799597 -3.3763562 -3.3760026 -2.0033435 -2.0033117 -2.0031860 -2.0031745 -2.0030500 -2.0029782 -2.0023250 -2.0023084 -2.0022118 -2.0020917 -1.4549145 -0.4147086 -0.3778191 -0.3775726 -0.2332215 -0.1970269 0.2349642 0.2413813 0.3151220 0.3196849 0.3416544 0.3450400 0.3945411 0.4133166 0.4351036 0.4600467 0.4729447 0.4797180 0.5390937 0.5585669 0.5919900 0.6297663 0.7524330 0.8494684 0.9397123 0.9528355 0.9599221 1.0161462 1.0706910 1.0741930 1.0963338 1.1176860 1.1527551 1.1790397 1.1939928 1.1987390 1.2220338 1.2776060 1.2818278 1.2898599 1.3024989 1.3856765 1.4967977 1.5331319 1.5612853 1.5942619 1.6285228 1.6711332 1.7386971 1.7832126 1.8370240 1.8441673 1.8661254 1.9046541 1.9415009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.66000 0.94000 7038 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852391 -3.3834726 -3.3815803 -3.3798329 -3.3763685 -3.3759907 -2.0033484 -2.0033156 -2.0031970 -2.0031757 -2.0030541 -2.0029664 -2.0023243 -2.0023108 -2.0022126 -2.0020947 -1.4548704 -0.4104508 -0.3820880 -0.3781838 -0.2329556 -0.1969487 0.2342270 0.2485319 0.3095475 0.3193082 0.3404400 0.3465372 0.3929733 0.4132884 0.4333823 0.4614517 0.4741086 0.4819015 0.5403362 0.5502314 0.5835331 0.6279032 0.7634367 0.8427065 0.9484586 0.9635809 0.9750055 1.0170581 1.0682365 1.0747241 1.0869549 1.1102819 1.1462030 1.1769109 1.1926320 1.1970910 1.2274393 1.2752464 1.2867916 1.2921670 1.3042955 1.3697115 1.4915002 1.5499463 1.5691604 1.6171011 1.6362099 1.6722470 1.7418104 1.7782084 1.8104672 1.8240110 1.8852548 1.9062049 1.9385710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1506.245 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.68000 0.94000 7039 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853268 -3.3834817 -3.3815717 -3.3797479 -3.3763769 -3.3759824 -2.0033587 -2.0033146 -2.0032017 -2.0031802 -2.0030535 -2.0029495 -2.0023406 -2.0023046 -2.0022105 -2.0020905 -1.4548410 -0.4063930 -0.3862102 -0.3785487 -0.2327491 -0.1969414 0.2337716 0.2548240 0.3043274 0.3192078 0.3394242 0.3476342 0.3919156 0.4134115 0.4319433 0.4624503 0.4746766 0.4836925 0.5422166 0.5447085 0.5763709 0.6266146 0.7736165 0.8346242 0.9525817 0.9764640 0.9919853 1.0205540 1.0537815 1.0750194 1.0791239 1.1015804 1.1479936 1.1737656 1.1884266 1.1988451 1.2322642 1.2709193 1.2901006 1.2994390 1.3065314 1.3552249 1.4865059 1.5554729 1.5854728 1.6311556 1.6406854 1.6834385 1.7412633 1.7753663 1.7873153 1.8047203 1.8973923 1.9106683 1.9325429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1152.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.28000 0.70000 0.94000 7040 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853704 -3.3834862 -3.3815676 -3.3797043 -3.3763807 -3.3759784 -2.0033524 -2.0033120 -2.0031985 -2.0031789 -2.0030685 -2.0029462 -2.0023554 -2.0022881 -2.0022208 -2.0020877 -1.4548263 -0.4034256 -0.3892082 -0.3787370 -0.2326368 -0.1969515 0.2335583 0.2587827 0.3009234 0.3192008 0.3388522 0.3482065 0.3913897 0.4135402 0.4310993 0.4629693 0.4749036 0.4847334 0.5406330 0.5452044 0.5719053 0.6259575 0.7805301 0.8285218 0.9542781 0.9856538 1.0076482 1.0219419 1.0449694 1.0611520 1.0784953 1.0993245 1.1511983 1.1719602 1.1848769 1.2007351 1.2349481 1.2682971 1.2917369 1.3056646 1.3082254 1.3453582 1.4836549 1.5568768 1.5974082 1.6348797 1.6433771 1.6993819 1.7367352 1.7724637 1.7767267 1.7903658 1.9024192 1.9164688 1.9250791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 892.831 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.40000 0.96000 7041 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833311 -3.3832443 -3.3817843 -3.3816999 -3.3763500 -3.3760176 -2.0033135 -2.0033086 -2.0032020 -2.0031774 -2.0030810 -2.0030285 -2.0022993 -2.0022655 -2.0021734 -2.0021183 -1.4563531 -0.4312513 -0.3766522 -0.3512585 -0.2280154 -0.2179844 0.2220392 0.2759257 0.3055255 0.3192929 0.3320898 0.3463390 0.4031666 0.4413229 0.4467491 0.4504059 0.4582920 0.4645375 0.5534198 0.6365754 0.6416618 0.6646113 0.7535062 0.8357620 0.9092301 0.9144192 0.9456964 0.9814326 1.0102089 1.0402223 1.0620824 1.1034577 1.1041749 1.1191998 1.1757814 1.2106423 1.2190465 1.2769673 1.2928902 1.2962065 1.3063983 1.3905369 1.4747722 1.5151562 1.5500242 1.6406170 1.6559822 1.6826188 1.7340313 1.7952273 1.8015701 1.8244239 1.9303443 1.9378804 1.9780104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1033.843 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.42000 0.96000 7042 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833280 -3.3829458 -3.3820857 -3.3817059 -3.3763167 -3.3760499 -2.0033203 -2.0033134 -2.0032148 -2.0031737 -2.0030834 -2.0030333 -2.0023004 -2.0022809 -2.0021775 -2.0021203 -1.4561673 -0.4330514 -0.3756132 -0.3512708 -0.2237693 -0.2205032 0.2185721 0.2710269 0.3110989 0.3210550 0.3333912 0.3444945 0.4073023 0.4382347 0.4445832 0.4475456 0.4565356 0.4643122 0.5550789 0.6341705 0.6456163 0.6626107 0.7466669 0.8314702 0.9080247 0.9118733 0.9409928 0.9869539 1.0151530 1.0458648 1.0638303 1.1002073 1.1106365 1.1367251 1.1832300 1.2019774 1.2204265 1.2761392 1.2932837 1.2989650 1.3053855 1.4049138 1.4647511 1.5085129 1.5666791 1.6390044 1.6415425 1.6810461 1.7244051 1.7605771 1.8160610 1.8183936 1.9314222 1.9400484 1.9916709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.44000 0.96000 7043 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833600 -3.3826041 -3.3824295 -3.3816761 -3.3762829 -3.3760824 -2.0033208 -2.0033149 -2.0032126 -2.0031741 -2.0030727 -2.0030339 -2.0022992 -2.0022863 -2.0021728 -2.0021134 -1.4559806 -0.4342128 -0.3747544 -0.3518288 -0.2245284 -0.2178854 0.2154496 0.2658703 0.3161016 0.3235718 0.3333439 0.3440921 0.4109809 0.4327706 0.4451399 0.4454866 0.4543749 0.4643115 0.5571421 0.6305453 0.6476671 0.6600715 0.7401107 0.8292183 0.9017870 0.9063085 0.9458178 0.9908360 1.0226669 1.0475848 1.0708719 1.0931116 1.1188770 1.1590375 1.1892446 1.1969440 1.2216105 1.2751386 1.2939890 1.3022232 1.3064777 1.4111991 1.4512946 1.5110786 1.5761778 1.6281852 1.6446794 1.6757527 1.7159850 1.7277027 1.8078088 1.8328509 1.9315819 1.9484821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 765.284 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.46000 0.96000 7044 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833944 -3.3827772 -3.3822583 -3.3816437 -3.3762485 -3.3761159 -2.0033199 -2.0033147 -2.0032170 -2.0031757 -2.0030411 -2.0030311 -2.0022997 -2.0022873 -2.0021746 -2.0021044 -1.4557963 -0.4347223 -0.3741139 -0.3529066 -0.2267642 -0.2137209 0.2130028 0.2606890 0.3201356 0.3267696 0.3320957 0.3448307 0.4137634 0.4271920 0.4446506 0.4462277 0.4520354 0.4645737 0.5587533 0.6274460 0.6467109 0.6561463 0.7343142 0.8299447 0.8890041 0.9051933 0.9566267 0.9920687 1.0310484 1.0486232 1.0829918 1.0859453 1.1235777 1.1786976 1.1939132 1.1989402 1.2222755 1.2738077 1.2946533 1.3049811 1.3098618 1.4090564 1.4352479 1.5257354 1.5775414 1.6172392 1.6517784 1.6645956 1.7010726 1.7122605 1.8003106 1.8445832 1.9329009 1.9595109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 0.96000 7045 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834288 -3.3831234 -3.3819151 -3.3816118 -3.3762144 -3.3761488 -2.0033209 -2.0033082 -2.0032109 -2.0031768 -2.0030338 -2.0030261 -2.0022925 -2.0022849 -2.0021737 -2.0021003 -1.4556172 -0.4345781 -0.3737140 -0.3544788 -0.2286573 -0.2098956 0.2115015 0.2556754 0.3233828 0.3299722 0.3303924 0.3459342 0.4152788 0.4218892 0.4451546 0.4474939 0.4499555 0.4651301 0.5590290 0.6254193 0.6425764 0.6509159 0.7295631 0.8342344 0.8756398 0.9077846 0.9692187 0.9900209 1.0382404 1.0544002 1.0792326 1.0968343 1.1223340 1.1908759 1.2006742 1.2076029 1.2225644 1.2721866 1.2953528 1.3052719 1.3166541 1.4057347 1.4171766 1.5486239 1.5742009 1.6091568 1.6387476 1.6505818 1.7003342 1.7091605 1.7946202 1.8541168 1.9341989 1.9706931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 0.96000 7046 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834629 -3.3834616 -3.3815803 -3.3815802 -3.3761810 -3.3761810 -2.0033216 -2.0033059 -2.0032085 -2.0031798 -2.0030238 -2.0030134 -2.0022851 -2.0022838 -2.0021669 -2.0020952 -1.4554459 -0.4337881 -0.3735591 -0.3565214 -0.2301063 -0.2065776 0.2111477 0.2509821 0.3262223 0.3283661 0.3327413 0.3469142 0.4155330 0.4169745 0.4452601 0.4488680 0.4499919 0.4659994 0.5574274 0.6244149 0.6342634 0.6461463 0.7261127 0.8420436 0.8646344 0.9127914 0.9815711 0.9857338 1.0440909 1.0641391 1.0746888 1.1061692 1.1221265 1.1940739 1.2103938 1.2180193 1.2221002 1.2705613 1.2954503 1.3009482 1.3276179 1.3972936 1.4098786 1.5665045 1.5770360 1.6043712 1.6130266 1.6342684 1.7065414 1.7163653 1.7913769 1.8624346 1.9341809 1.9793373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 0.96000 7047 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837872 -3.3834959 -3.3815504 -3.3812594 -3.3762117 -3.3761492 -2.0033334 -2.0033009 -2.0032047 -2.0031754 -2.0030310 -2.0030231 -2.0022854 -2.0022839 -2.0021653 -2.0020956 -1.4552849 -0.4323714 -0.3736345 -0.3590107 -0.2311136 -0.2038258 0.2120738 0.2467218 0.3264704 0.3287916 0.3344181 0.3475560 0.4124750 0.4149613 0.4435314 0.4503188 0.4531930 0.4671786 0.5540538 0.6221903 0.6241059 0.6420870 0.7244100 0.8527528 0.8573132 0.9193802 0.9778943 0.9952863 1.0494785 1.0662395 1.0813326 1.1031845 1.1334475 1.1940390 1.2167355 1.2206527 1.2256975 1.2693289 1.2890040 1.2984108 1.3415848 1.3790165 1.4229724 1.5578703 1.5877423 1.5979902 1.6067102 1.6215585 1.7032757 1.7348251 1.7908686 1.8702911 1.9312734 1.9810058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.54000 0.96000 7048 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840946 -3.3835264 -3.3815222 -3.3809563 -3.3762410 -3.3761200 -2.0033756 -2.0033096 -2.0032142 -2.0031703 -2.0030200 -2.0030137 -2.0022943 -2.0022775 -2.0021759 -2.0020977 -1.4551361 -0.4303566 -0.3739085 -0.3619209 -0.2317186 -0.2016502 0.2143369 0.2429695 0.3247543 0.3306162 0.3353713 0.3477805 0.4084512 0.4139955 0.4414965 0.4518679 0.4574653 0.4686443 0.5495516 0.6093646 0.6218573 0.6382518 0.7251088 0.8533973 0.8663880 0.9267576 0.9704436 1.0065896 1.0537902 1.0637909 1.0940624 1.0996700 1.1478388 1.1921139 1.2164417 1.2195499 1.2278596 1.2690530 1.2792655 1.2989625 1.3452657 1.3748451 1.4436664 1.5416281 1.5741628 1.5938210 1.6044298 1.6411359 1.6993940 1.7517766 1.7932023 1.8779587 1.9256444 1.9699599 1.9859857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 0.96000 7049 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843792 -3.3835545 -3.3814964 -3.3806781 -3.3762677 -3.3760921 -2.0033854 -2.0033077 -2.0032095 -2.0031708 -2.0030222 -2.0030134 -2.0023246 -2.0022899 -2.0021811 -2.0021056 -1.4550014 -0.4277844 -0.3743352 -0.3652236 -0.2319843 -0.2000225 0.2179154 0.2397664 0.3232386 0.3305507 0.3367336 0.3475639 0.4048927 0.4129654 0.4395364 0.4534971 0.4619072 0.4703591 0.5447528 0.5957519 0.6178173 0.6345669 0.7287232 0.8532003 0.8816206 0.9342196 0.9631906 1.0151853 1.0565094 1.0631094 1.0968859 1.1088981 1.1612798 1.1883705 1.2098712 1.2181217 1.2236200 1.2699279 1.2741947 1.2999948 1.3305256 1.3910792 1.4681846 1.5227387 1.5675926 1.5818317 1.6057459 1.6675300 1.6962648 1.7654111 1.7987437 1.8845689 1.9171112 1.9469397 1.9624082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.58000 0.96000 7050 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846355 -3.3835798 -3.3814729 -3.3804265 -3.3762918 -3.3760671 -2.0033803 -2.0033067 -2.0032034 -2.0031689 -2.0030259 -2.0030039 -2.0023238 -2.0022888 -2.0021828 -2.0021025 -1.4548823 -0.4247071 -0.3748607 -0.3688813 -0.2319878 -0.1988817 0.2227046 0.2371235 0.3219626 0.3283237 0.3388173 0.3469592 0.4018127 0.4120471 0.4376620 0.4551904 0.4660277 0.4722790 0.5404543 0.5824296 0.6115434 0.6311045 0.7352200 0.8550504 0.8983384 0.9411604 0.9574411 1.0194008 1.0595065 1.0642794 1.0996943 1.1185488 1.1709906 1.1838072 1.2012709 1.2132819 1.2180089 1.2724277 1.2744296 1.3013113 1.3146072 1.4062818 1.4912623 1.5110294 1.5642836 1.5734084 1.6099898 1.6800429 1.7042289 1.7746206 1.8084819 1.8865854 1.9063898 1.9184146 1.9465125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.110 75.716 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.60000 0.96000 7051 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848589 -3.3836022 -3.3814519 -3.3802074 -3.3763134 -3.3760441 -2.0033586 -2.0033054 -2.0031869 -2.0031639 -2.0030187 -2.0029691 -2.0023030 -2.0022858 -2.0021823 -2.0020833 -1.4547797 -0.4211913 -0.3754278 -0.3728450 -0.2318122 -0.1981449 0.2285065 0.2350247 0.3209126 0.3246611 0.3410248 0.3460730 0.3992004 0.4113198 0.4358227 0.4568907 0.4694719 0.4743617 0.5373212 0.5699655 0.6036409 0.6279601 0.7440419 0.8568926 0.9159901 0.9472038 0.9549874 1.0195359 1.0625343 1.0684751 1.1040982 1.1207617 1.1704358 1.1814382 1.1967605 1.2055655 1.2159404 1.2766002 1.2776020 1.3012701 1.3032483 1.4099857 1.5033167 1.5158005 1.5652062 1.5742277 1.6157262 1.6771134 1.7220304 1.7789541 1.8233081 1.8775903 1.8873704 1.8992771 1.9415107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 0.96000 7052 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850477 -3.3836209 -3.3814346 -3.3800232 -3.3763316 -3.3760263 -2.0033475 -2.0033158 -2.0031808 -2.0031746 -2.0030404 -2.0029638 -2.0023273 -2.0023079 -2.0022091 -2.0020944 -1.4546947 -0.4173235 -0.3770561 -0.3759731 -0.2315397 -0.1977179 0.2333743 0.2350692 0.3192561 0.3208738 0.3429404 0.3451419 0.3970529 0.4108248 0.4339766 0.4585157 0.4720251 0.4765286 0.5357969 0.5588013 0.5949917 0.6252329 0.7544040 0.8564409 0.9334626 0.9534017 0.9570489 1.0178264 1.0649233 1.0742567 1.1039887 1.1165364 1.1599292 1.1816053 1.1965219 1.1999325 1.2171291 1.2809038 1.2820462 1.2916954 1.3050973 1.4009453 1.5064080 1.5290631 1.5666679 1.5914891 1.6220976 1.6721958 1.7355215 1.7789204 1.8405778 1.8573343 1.8627240 1.8953829 1.9421601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.64000 0.96000 7053 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851973 -3.3836359 -3.3814208 -3.3798768 -3.3763458 -3.3760113 -2.0033437 -2.0033159 -2.0031764 -2.0031724 -2.0030429 -2.0029630 -2.0023266 -2.0023078 -2.0022090 -2.0020890 -1.4546280 -0.4132252 -0.3813929 -0.3764618 -0.2312434 -0.1975047 0.2322451 0.2418085 0.3143818 0.3200141 0.3433404 0.3453912 0.3953761 0.4105665 0.4321814 0.4599650 0.4736842 0.4786827 0.5359608 0.5493526 0.5864770 0.6230052 0.7654789 0.8525686 0.9473031 0.9621386 0.9646462 1.0166468 1.0674968 1.0764177 1.0924982 1.1148616 1.1494527 1.1825081 1.1945397 1.1978295 1.2220736 1.2794388 1.2869548 1.2913392 1.3082143 1.3863945 1.5016206 1.5478291 1.5698096 1.6152743 1.6292886 1.6693128 1.7434548 1.7767325 1.8263226 1.8384878 1.8689122 1.8959980 1.9416036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.66000 0.96000 7054 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853067 -3.3836471 -3.3814103 -3.3797706 -3.3763561 -3.3760012 -2.0033544 -2.0033160 -2.0031799 -2.0031771 -2.0030421 -2.0029478 -2.0023248 -2.0023019 -2.0022066 -2.0020834 -1.4545800 -0.4091075 -0.3856717 -0.3768404 -0.2309856 -0.1974205 0.2314734 0.2481189 0.3092503 0.3197188 0.3425318 0.3465772 0.3941695 0.4105015 0.4305951 0.4611111 0.4746040 0.4806243 0.5373791 0.5421014 0.5789416 0.6213545 0.7762552 0.8461124 0.9539770 0.9711150 0.9810981 1.0177070 1.0654045 1.0706136 1.0815513 1.1110630 1.1470703 1.1808304 1.1905530 1.1989197 1.2279383 1.2736795 1.2903058 1.2984511 1.3121368 1.3713118 1.4953635 1.5598222 1.5801896 1.6286292 1.6395780 1.6750469 1.7468674 1.7751706 1.8005552 1.8180917 1.8871199 1.9005534 1.9368204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 0.96000 7055 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853722 -3.3836539 -3.3814043 -3.3797068 -3.3763622 -3.3759949 -2.0033566 -2.0033188 -2.0031815 -2.0031799 -2.0030438 -2.0029475 -2.0023569 -2.0022977 -2.0022070 -2.0020837 -1.4545511 -0.4054745 -0.3893970 -0.3770801 -0.2308118 -0.1973982 0.2310340 0.2528851 0.3052148 0.3195955 0.3418860 0.3474009 0.3934444 0.4105419 0.4294679 0.4618440 0.4750318 0.4820415 0.5369891 0.5396744 0.5734418 0.6203407 0.7850180 0.8395147 0.9565235 0.9792770 0.9994692 1.0215065 1.0488504 1.0691688 1.0723995 1.1091028 1.1498423 1.1788940 1.1860683 1.2010787 1.2321603 1.2694625 1.2921300 1.3057870 1.3157375 1.3589500 1.4906958 1.5630875 1.5940955 1.6314056 1.6445763 1.6935015 1.7458966 1.7769540 1.7788530 1.7996280 1.8988919 1.9078729 1.9287862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.70000 0.96000 7056 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853945 -3.3836564 -3.3814024 -3.3796848 -3.3763643 -3.3759922 -2.0033544 -2.0033250 -2.0031797 -2.0031773 -2.0030614 -2.0029513 -2.0023606 -2.0022907 -2.0022182 -2.0020779 -1.4545415 -0.4037651 -0.3911367 -0.3771622 -0.2307508 -0.1973959 0.2308919 0.2547222 0.3036250 0.3195657 0.3416518 0.3476857 0.3932032 0.4105708 0.4290569 0.4620985 0.4751548 0.4825716 0.5354756 0.5404624 0.5713353 0.6199985 0.7886817 0.8364876 0.9572196 0.9823313 1.0140733 1.0191905 1.0414447 1.0610608 1.0730004 1.1089311 1.1516003 1.1778898 1.1840722 1.2019990 1.2336318 1.2679394 1.2927018 1.3093734 1.3171496 1.3537289 1.4889905 1.5638194 1.6001132 1.6315362 1.6453128 1.7063934 1.7418797 1.7698725 1.7822273 1.7882282 1.9030739 1.9130727 1.9226454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.38000 0.98000 7057 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834762 -3.3833938 -3.3816337 -3.3815536 -3.3763830 -3.3759864 -2.0033175 -2.0033052 -2.0032077 -2.0031988 -2.0030946 -2.0030306 -2.0022998 -2.0022642 -2.0021728 -2.0021225 -1.4565527 -0.4289370 -0.3778583 -0.3515513 -0.2329017 -0.2148324 0.2256727 0.2811145 0.2994685 0.3179348 0.3302101 0.3487972 0.3989548 0.4423155 0.4512362 0.4536247 0.4597177 0.4650552 0.5524740 0.6322652 0.6429529 0.6668823 0.7596918 0.8408274 0.9024196 0.9220174 0.9518417 0.9759389 1.0091182 1.0317915 1.0621465 1.0946830 1.1042903 1.1106644 1.1666384 1.2166264 1.2202238 1.2775858 1.2917839 1.2936621 1.3075804 1.3724387 1.4798688 1.5273457 1.5334248 1.6459068 1.6723865 1.6815240 1.7406118 1.7841796 1.8277586 1.8311016 1.9273411 1.9392100 1.9684251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 650.911 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.40000 0.98000 7058 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834743 -3.3830997 -3.3819301 -3.3815580 -3.3763498 -3.3760182 -2.0033208 -2.0033106 -2.0032115 -2.0031851 -2.0030910 -2.0030304 -2.0023022 -2.0022714 -2.0021755 -2.0021213 -1.4563353 -0.4311578 -0.3765928 -0.3515218 -0.2277925 -0.2180702 0.2218370 0.2758103 0.3053676 0.3195423 0.3317977 0.3468516 0.4030480 0.4399832 0.4481299 0.4505148 0.4580572 0.4644081 0.5533312 0.6370266 0.6394884 0.6646693 0.7538599 0.8365708 0.9084995 0.9153292 0.9454232 0.9815193 1.0128683 1.0382980 1.0609424 1.0919778 1.1096004 1.1279454 1.1757920 1.2106618 1.2186650 1.2772581 1.2926150 1.2962853 1.3066658 1.3905477 1.4739630 1.5148825 1.5479557 1.6407934 1.6593850 1.6808685 1.7364689 1.7920823 1.8030900 1.8232953 1.9320591 1.9385596 1.9771587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 960.719 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.42000 0.98000 7059 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835070 -3.3827608 -3.3822711 -3.3815277 -3.3763160 -3.3760507 -2.0033214 -2.0033161 -2.0032154 -2.0031849 -2.0030701 -2.0030285 -2.0022977 -2.0022762 -2.0021780 -2.0021183 -1.4561143 -0.4327586 -0.3754687 -0.3520394 -0.2230124 -0.2208242 0.2181263 0.2701590 0.3110327 0.3218381 0.3324617 0.3460162 0.4068340 0.4353203 0.4476181 0.4479990 0.4558684 0.4639730 0.5549063 0.6338216 0.6410826 0.6620883 0.7478287 0.8336385 0.9059653 0.9111507 0.9459263 0.9858259 1.0200664 1.0407783 1.0650632 1.0844231 1.1187308 1.1513092 1.1834456 1.2027793 1.2202100 1.2767842 1.2934714 1.2997043 1.3072557 1.4049811 1.4613605 1.5062889 1.5626360 1.6401399 1.6461910 1.6785013 1.7316854 1.7597869 1.8151103 1.8157958 1.9363822 1.9410465 1.9933132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.44000 0.98000 7060 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835415 -3.3826190 -3.3824158 -3.3814964 -3.3762816 -3.3760836 -2.0033216 -2.0033165 -2.0032130 -2.0031757 -2.0030629 -2.0030282 -2.0022983 -2.0022788 -2.0021737 -2.0021109 -1.4558934 -0.4337203 -0.3745326 -0.3530731 -0.2237651 -0.2179496 0.2149137 0.2644088 0.3159641 0.3248221 0.3320956 0.3462257 0.4099777 0.4299682 0.4464244 0.4481253 0.4533425 0.4638058 0.5564417 0.6300465 0.6407747 0.6584275 0.7421765 0.8327895 0.8947958 0.9102343 0.9555105 0.9877448 1.0292885 1.0406719 1.0753742 1.0771076 1.1265304 1.1732528 1.1897747 1.1988211 1.2213415 1.2758803 1.2943126 1.3029069 1.3100589 1.4112582 1.4451239 1.5088950 1.5715401 1.6336415 1.6460016 1.6722807 1.7255546 1.7278986 1.8074772 1.8284874 1.9381097 1.9494141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 745.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.46000 0.98000 7061 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835770 -3.3829670 -3.3820714 -3.3814650 -3.3762473 -3.3761166 -2.0033234 -2.0033179 -2.0032128 -2.0031901 -2.0030463 -2.0030404 -2.0023056 -2.0022869 -2.0021683 -2.0020991 -1.4556762 -0.4340343 -0.3738185 -0.3545927 -0.2258719 -0.2136903 0.2125081 0.2587692 0.3199992 0.3282128 0.3309965 0.3470394 0.4121050 0.4246814 0.4460675 0.4489370 0.4508115 0.4639585 0.5570793 0.6272018 0.6377715 0.6531926 0.7372682 0.8348387 0.8816140 0.9126146 0.9686576 0.9866005 1.0373206 1.0451622 1.0702317 1.0886934 1.1280497 1.1888037 1.1974601 1.2016210 1.2214645 1.2746410 1.2949263 1.3047512 1.3158354 1.4103941 1.4266171 1.5244873 1.5740188 1.6232142 1.6529737 1.6618906 1.6996843 1.7223583 1.8008750 1.8398344 1.9386482 1.9601868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 690.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.48000 0.98000 7062 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836106 -3.3833101 -3.3817310 -3.3814332 -3.3762133 -3.3761486 -2.0033212 -2.0033018 -2.0032043 -2.0031739 -2.0030320 -2.0030173 -2.0022850 -2.0022830 -2.0021644 -2.0020933 -1.4554661 -0.4337030 -0.3733447 -0.3565694 -0.2275507 -0.2098964 0.2111519 0.2534094 0.3233804 0.3295179 0.3314235 0.3480046 0.4130278 0.4197085 0.4459719 0.4495947 0.4498617 0.4644694 0.5561315 0.6254696 0.6318550 0.6470183 0.7333923 0.8402095 0.8699370 0.9175662 0.9817399 0.9837047 1.0423507 1.0564246 1.0650987 1.1022820 1.1237678 1.1940365 1.2068614 1.2125301 1.2220363 1.2733617 1.2957760 1.3033564 1.3253408 1.4065133 1.4112160 1.5484103 1.5724035 1.6151158 1.6417866 1.6491876 1.6960355 1.7176955 1.7968628 1.8502046 1.9376077 1.9709976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.50000 0.98000 7063 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836442 -3.3836429 -3.3814027 -3.3814025 -3.3761805 -3.3761803 -2.0033227 -2.0033031 -2.0032039 -2.0031758 -2.0030191 -2.0030100 -2.0022845 -2.0022832 -2.0021593 -2.0020890 -1.4552660 -0.4327389 -0.3731111 -0.3589780 -0.2287764 -0.2066588 0.2110147 0.2484590 0.3263488 0.3279407 0.3338402 0.3488064 0.4129105 0.4151414 0.4440219 0.4508404 0.4517366 0.4653412 0.5534090 0.6224292 0.6245174 0.6412415 0.7309598 0.8487681 0.8613639 0.9241426 0.9768185 0.9969721 1.0477257 1.0587483 1.0723778 1.1092600 1.1235965 1.1952577 1.2133896 1.2213646 1.2229394 1.2723324 1.2933055 1.2997546 1.3385952 1.3866029 1.4196348 1.5678904 1.5761572 1.6091432 1.6176263 1.6347238 1.7101420 1.7125071 1.7952036 1.8600024 1.9342099 1.9781344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.52000 0.98000 7064 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839596 -3.3836764 -3.3813737 -3.3810900 -3.3762104 -3.3761490 -2.0033331 -2.0033033 -2.0032035 -2.0031705 -2.0030186 -2.0030069 -2.0022838 -2.0022789 -2.0021570 -2.0020935 -1.4550789 -0.4311653 -0.3730995 -0.3617917 -0.2295742 -0.2040104 0.2121954 0.2440113 0.3263383 0.3289339 0.3352851 0.3493023 0.4110253 0.4121783 0.4415934 0.4518836 0.4554582 0.4665459 0.5493101 0.6106997 0.6227289 0.6362769 0.7306367 0.8564034 0.8602399 0.9314299 0.9703957 1.0100683 1.0527343 1.0559556 1.0871053 1.1041574 1.1359551 1.1945484 1.2164846 1.2196155 1.2280783 1.2721797 1.2846261 1.2999246 1.3496058 1.3729529 1.4367379 1.5605066 1.5928911 1.5992595 1.6088584 1.6253044 1.7068010 1.7270985 1.7960289 1.8693630 1.9277319 1.9764508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 645.259 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.54000 0.98000 7065 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842569 -3.3837063 -3.3813469 -3.3808001 -3.3762386 -3.3761203 -2.0033947 -2.0033040 -2.0032094 -2.0031698 -2.0030183 -2.0030125 -2.0023229 -2.0022912 -2.0021620 -2.0021057 -1.4549070 -0.4290153 -0.3732757 -0.3649832 -0.2299960 -0.2019443 0.2147138 0.2401210 0.3248558 0.3305363 0.3361741 0.3494138 0.4073981 0.4111762 0.4392498 0.4530311 0.4596999 0.4680194 0.5445426 0.5976042 0.6193219 0.6318664 0.7330968 0.8552280 0.8738188 0.9386195 0.9640290 1.0208319 1.0537278 1.0571605 1.0997385 1.1023577 1.1496900 1.1917642 1.2136422 1.2177975 1.2256415 1.2727366 1.2777137 1.3010734 1.3387457 1.3842736 1.4594912 1.5463969 1.5798254 1.5964420 1.6077290 1.6438308 1.7007002 1.7428933 1.7991150 1.8776946 1.9188408 1.9614238 1.9783457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.56000 0.98000 7066 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845284 -3.3837333 -3.3813223 -3.3805343 -3.3762639 -3.3760947 -2.0033906 -2.0033119 -2.0032065 -2.0031713 -2.0030171 -2.0030084 -2.0023241 -2.0022900 -2.0021791 -2.0021042 -1.4547526 -0.4263337 -0.3735936 -0.3685192 -0.2301120 -0.2004177 0.2185070 0.2368188 0.3235252 0.3300823 0.3375991 0.3491532 0.4042640 0.4101767 0.4370573 0.4543044 0.4639212 0.4697108 0.5398783 0.5842758 0.6137468 0.6278737 0.7385739 0.8567216 0.8893097 0.9450639 0.9585510 1.0266869 1.0541095 1.0607314 1.1013361 1.1139142 1.1618704 1.1873401 1.2062765 1.2162503 1.2184972 1.2747992 1.2761602 1.3025436 1.3219199 1.4021421 1.4841885 1.5306461 1.5744195 1.5862537 1.6089106 1.6698383 1.6964314 1.7560986 1.8047778 1.8830599 1.9083702 1.9365760 1.9578922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.58000 0.98000 7067 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847693 -3.3837571 -3.3813001 -3.3802979 -3.3762864 -3.3760707 -2.0033828 -2.0033098 -2.0031906 -2.0031683 -2.0030096 -2.0029784 -2.0023077 -2.0022807 -2.0021741 -2.0020872 -1.4546172 -0.4231778 -0.3740003 -0.3723585 -0.2300033 -0.1993607 0.2234210 0.2341035 0.3223886 0.3275547 0.3396602 0.3485770 0.4016132 0.4093088 0.4349910 0.4556960 0.4677187 0.4715650 0.5360025 0.5714367 0.6063663 0.6242945 0.7466888 0.8593817 0.9062440 0.9501528 0.9552678 1.0262689 1.0559463 1.0671200 1.1060159 1.1199690 1.1691694 1.1829065 1.1987066 1.2100870 1.2148625 1.2780760 1.2789083 1.3046347 1.3073157 1.4137703 1.5049047 1.5229983 1.5727465 1.5816781 1.6120468 1.6794896 1.7065927 1.7657379 1.8137322 1.8817388 1.8976033 1.9080072 1.9462352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1142.669 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.22000 0.60000 0.98000 7068 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849756 -3.3837776 -3.3812812 -3.3800973 -3.3763067 -3.3760507 -2.0033706 -2.0033198 -2.0031828 -2.0031740 -2.0030141 -2.0029477 -2.0023261 -2.0023213 -2.0022006 -2.0020955 -1.4545025 -0.4196201 -0.3764497 -0.3744402 -0.2297545 -0.1986846 0.2291954 0.2319507 0.3214396 0.3236908 0.3418063 0.3477780 0.3994215 0.4086312 0.4329992 0.4571433 0.4707787 0.4735203 0.5334415 0.5596103 0.5979806 0.6211752 0.7566828 0.8611452 0.9240915 0.9530302 0.9564696 1.0224622 1.0588067 1.0748831 1.1105849 1.1165162 1.1652325 1.1821302 1.1964880 1.2038884 1.2134938 1.2822619 1.2832129 1.2950364 1.3075031 1.4128394 1.5136289 1.5289761 1.5726381 1.5909068 1.6161027 1.6749005 1.7259799 1.7710213 1.8264382 1.8706107 1.8791126 1.8895734 1.9438135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.62000 0.98000 7069 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851452 -3.3837950 -3.3812652 -3.3799311 -3.3763226 -3.3760338 -2.0033518 -2.0033195 -2.0031785 -2.0031746 -2.0030309 -2.0029463 -2.0023273 -2.0022972 -2.0022035 -2.0020886 -1.4544094 -0.4157574 -0.3807116 -0.3748632 -0.2294456 -0.1982935 0.2303145 0.2354460 0.3188338 0.3209014 0.3437279 0.3469065 0.3976914 0.4081709 0.4311020 0.4585458 0.4729760 0.4755212 0.5324743 0.5492416 0.5894726 0.6185780 0.7677050 0.8602169 0.9414034 0.9574405 0.9605650 1.0186372 1.0622673 1.0808043 1.1004916 1.1176296 1.1547579 1.1846772 1.1960346 1.2001155 1.2164976 1.2837828 1.2869051 1.2910385 1.3116957 1.4020825 1.5112118 1.5443563 1.5740949 1.6126303 1.6208799 1.6697122 1.7404031 1.7729473 1.8350083 1.8527069 1.8606220 1.8870523 1.9444312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 878.446 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.64000 0.98000 7070 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852750 -3.3838081 -3.3812530 -3.3798045 -3.3763348 -3.3760203 -2.0033507 -2.0033200 -2.0031758 -2.0031622 -2.0030329 -2.0029457 -2.0023269 -2.0022994 -2.0022033 -2.0020789 -1.4543388 -0.4117362 -0.3850158 -0.3752228 -0.2291470 -0.1980946 0.2291529 0.2415779 0.3139592 0.3203828 0.3451015 0.3462687 0.3963989 0.4079178 0.4293842 0.4597903 0.4743431 0.4774376 0.5329502 0.5407645 0.5816699 0.6165655 0.7788147 0.8562278 0.9527037 0.9645503 0.9710185 1.0169181 1.0649258 1.0786119 1.0855668 1.1191971 1.1483265 1.1859950 1.1927226 1.1995651 1.2222782 1.2765594 1.2904867 1.2982179 1.3172170 1.3877534 1.5044906 1.5607567 1.5785081 1.6230876 1.6377132 1.6691632 1.7488579 1.7735385 1.8155465 1.8327082 1.8730357 1.8903665 1.9421828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.249 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.66000 0.98000 7071 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853629 -3.3838171 -3.3812452 -3.3797203 -3.3763431 -3.3760121 -2.0033644 -2.0033243 -2.0031819 -2.0031656 -2.0030370 -2.0029481 -2.0023610 -2.0023088 -2.0022044 -2.0020810 -1.4542915 -0.4078525 -0.3890803 -0.3754834 -0.2289152 -0.1980097 0.2284103 0.2467393 0.3096483 0.3200888 0.3450858 0.3467370 0.3955365 0.4078237 0.4280303 0.4607155 0.4750655 0.4790389 0.5340135 0.5349031 0.5754480 0.6151910 0.7887007 0.8505761 0.9564258 0.9713410 0.9893763 1.0184378 1.0563117 1.0716560 1.0767167 1.1189707 1.1490485 1.1848770 1.1879697 1.2011218 1.2276141 1.2707347 1.2924932 1.3060489 1.3228243 1.3740072 1.4980466 1.5685659 1.5893515 1.6250546 1.6470359 1.6844694 1.7524226 1.7757567 1.7907469 1.8125650 1.8903850 1.8977578 1.9353523 1.9975003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 758.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.544 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.68000 0.98000 7072 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854069 -3.3838219 -3.3812414 -3.3796766 -3.3763473 -3.3760079 -2.0033549 -2.0033222 -2.0031820 -2.0031703 -2.0030173 -2.0029503 -2.0023579 -2.0022902 -2.0021935 -2.0020780 -1.4542677 -0.4049480 -0.3920721 -0.3756200 -0.2287890 -0.1979822 0.2280508 0.2498028 0.3070219 0.3199551 0.3447828 0.3472564 0.3951128 0.4078074 0.4272737 0.4612115 0.4753680 0.4799911 0.5312974 0.5355235 0.5718582 0.6144936 0.7950873 0.8461218 0.9575550 0.9754994 1.0084987 1.0212259 1.0385851 1.0678994 1.0726729 1.1192292 1.1517853 1.1836873 1.1844304 1.2028127 1.2313985 1.2675050 1.2933782 1.3121439 1.3263958 1.3649249 1.4942512 1.5706218 1.5990437 1.6251130 1.6473396 1.7055684 1.7509249 1.7724549 1.7827397 1.7953438 1.9013177 1.9061789 1.9268700 1.9929258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.36000 1.00000 7073 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3836180 -3.3835402 -3.3814865 -3.3814103 -3.3764148 -3.3759559 -2.0033333 -2.0032999 -2.0032084 -2.0032030 -2.0031348 -2.0030451 -2.0023023 -2.0022695 -2.0021776 -2.0021351 -1.4567805 -0.4262223 -0.3792589 -0.3518854 -0.2381021 -0.2114807 0.2294591 0.2865061 0.2934691 0.3167240 0.3282438 0.3512330 0.3948419 0.4434550 0.4556775 0.4569863 0.4609587 0.4659968 0.5525881 0.6254439 0.6472178 0.6692775 0.7643576 0.8454375 0.8941826 0.9294363 0.9575525 0.9707763 1.0089814 1.0239667 1.0649894 1.0855121 1.1022962 1.1069391 1.1558326 1.2134791 1.2295266 1.2775779 1.2902696 1.2912701 1.3091901 1.3538286 1.4738634 1.5261963 1.5431057 1.6527740 1.6782312 1.6870082 1.7416020 1.7700685 1.8355158 1.8552085 1.9219301 1.9402486 1.9684143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.38000 1.00000 7074 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836163 -3.3832505 -3.3817766 -3.3814128 -3.3763820 -3.3759866 -2.0033151 -2.0033052 -2.0032024 -2.0031764 -2.0030831 -2.0030225 -2.0022952 -2.0022621 -2.0021692 -2.0021204 -1.4565348 -0.4288431 -0.3778028 -0.3518194 -0.2327964 -0.2147804 0.2254410 0.2808421 0.2994708 0.3181916 0.3299892 0.3492532 0.3988747 0.4414289 0.4521662 0.4537093 0.4594945 0.4649190 0.5525792 0.6312100 0.6424253 0.6668062 0.7599886 0.8415237 0.9026729 0.9221975 0.9500469 0.9764527 1.0113919 1.0310055 1.0611323 1.0837178 1.1098470 1.1197929 1.1668962 1.2165384 1.2204268 1.2779427 1.2918463 1.2941198 1.3083919 1.3726119 1.4792150 1.5266569 1.5308673 1.6460319 1.6759036 1.6799906 1.7429877 1.7821201 1.8295631 1.8303646 1.9274609 1.9410055 1.9682930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.40000 1.00000 7075 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836492 -3.3829164 -3.3821136 -3.3813841 -3.3763487 -3.3760189 -2.0033213 -2.0033121 -2.0032150 -2.0031844 -2.0030760 -2.0030268 -2.0022957 -2.0022731 -2.0021754 -2.0021201 -1.4562821 -0.4308678 -0.3764464 -0.3523039 -0.2275526 -0.2178434 0.2212821 0.2747387 0.3055548 0.3203054 0.3311201 0.3481705 0.4026990 0.4374787 0.4507497 0.4508495 0.4573886 0.4640267 0.5535377 0.6343520 0.6375274 0.6641097 0.7548641 0.8383705 0.9064372 0.9168889 0.9457326 0.9809440 1.0176715 1.0343987 1.0623685 1.0761862 1.1185737 1.1433060 1.1762032 1.2111716 1.2183072 1.2778310 1.2927392 1.2972129 1.3085043 1.3907046 1.4708371 1.5110092 1.5438313 1.6416800 1.6633034 1.6798778 1.7432611 1.7861690 1.8065477 1.8229948 1.9326953 1.9435532 1.9783848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.42000 1.00000 7076 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836837 -3.3825734 -3.3824596 -3.3813531 -3.3763145 -3.3760511 -2.0033169 -2.0033134 -2.0032090 -2.0031684 -2.0030680 -2.0030262 -2.0022960 -2.0022759 -2.0021652 -2.0021089 -1.4560268 -0.4322702 -0.3752417 -0.3533010 -0.2225182 -0.2205779 0.2174123 0.2684478 0.3112148 0.3230680 0.3315063 0.3479412 0.4060813 0.4324778 0.4487068 0.4506394 0.4548020 0.4633981 0.5548257 0.6330142 0.6347156 0.6606060 0.7496666 0.8364041 0.8997887 0.9151550 0.9520472 0.9832394 1.0267819 1.0336986 1.0686647 1.0711102 1.1283720 1.1664310 1.1838930 1.2039494 1.2198380 1.2774189 1.2937764 1.3006792 1.3108422 1.4049689 1.4555250 1.5019924 1.5573698 1.6417346 1.6504817 1.6768790 1.7415404 1.7583538 1.8135639 1.8152495 1.9401616 1.9447115 1.9971790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.44000 1.00000 7077 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837197 -3.3828090 -3.3822285 -3.3813216 -3.3762799 -3.3760846 -2.0033243 -2.0033147 -2.0032088 -2.0031894 -2.0030613 -2.0030426 -2.0023011 -2.0022785 -2.0021675 -2.0021060 -1.4557731 -0.4330359 -0.3742328 -0.3547761 -0.2229147 -0.2178257 0.2141856 0.2621963 0.3160971 0.3263589 0.3311898 0.3483533 0.4086896 0.4272812 0.4475587 0.4510000 0.4520042 0.4631121 0.5556366 0.6293584 0.6325147 0.6556565 0.7448615 0.8365050 0.8877713 0.9170713 0.9648082 0.9828446 1.0341265 1.0379423 1.0618723 1.0831545 1.1338034 1.1860108 1.1909569 1.2013341 1.2205781 1.2766132 1.2945014 1.3035943 1.3155283 1.4111893 1.4368483 1.5059429 1.5665847 1.6380370 1.6474827 1.6705622 1.7257662 1.7375815 1.8080871 1.8254161 1.9444586 1.9500916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.46000 1.00000 7078 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837548 -3.3831550 -3.3818856 -3.3812893 -3.3762455 -3.3761174 -2.0033240 -2.0033098 -2.0032028 -2.0031864 -2.0030280 -2.0030240 -2.0023010 -2.0022786 -2.0021654 -2.0020954 -1.4555250 -0.4331609 -0.3734494 -0.3566961 -0.2248099 -0.2135861 0.2118842 0.2561737 0.3201784 0.3298017 0.3303582 0.3491134 0.4102500 0.4222712 0.4470003 0.4499125 0.4514796 0.4632447 0.5552007 0.6268436 0.6279225 0.6492264 0.7407863 0.8395035 0.8758263 0.9218256 0.9758966 0.9834817 1.0376290 1.0507970 1.0562624 1.0963479 1.1319657 1.1928220 1.2045241 1.2060958 1.2214679 1.2756624 1.2955652 1.3044420 1.3236469 1.4125469 1.4165336 1.5232341 1.5706438 1.6274591 1.6546022 1.6613030 1.6978906 1.7317245 1.8032864 1.8371635 1.9426070 1.9616038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.48000 1.00000 7079 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837893 -3.3834943 -3.3815503 -3.3812593 -3.3762121 -3.3761493 -2.0033231 -2.0033170 -2.0032041 -2.0031769 -2.0030289 -2.0030157 -2.0022918 -2.0022824 -2.0021639 -2.0020917 -1.4552861 -0.4326523 -0.3729055 -0.3590325 -0.2262485 -0.2098830 0.2107172 0.2505283 0.3236650 0.3292071 0.3328249 0.3499247 0.4107144 0.4176214 0.4448401 0.4508961 0.4519619 0.4638128 0.5531050 0.6207470 0.6252082 0.6421957 0.7378373 0.8457102 0.8663091 0.9282727 0.9727700 0.9969331 1.0434165 1.0515650 1.0653264 1.1092799 1.1253420 1.1950913 1.2100859 1.2191172 1.2213254 1.2747491 1.2951103 1.3020838 1.3355753 1.3955821 1.4175291 1.5482306 1.5709625 1.6187507 1.6456273 1.6495699 1.6913772 1.7246165 1.8007288 1.8485137 1.9382703 1.9718222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.50000 1.00000 7080 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838214 -3.3838201 -3.3812296 -3.3812295 -3.3761800 -3.3761798 -2.0033243 -2.0033058 -2.0032030 -2.0031773 -2.0030145 -2.0030058 -2.0022841 -2.0022823 -2.0021584 -2.0020871 -1.4550601 -0.4315265 -0.3725967 -0.3617574 -0.2272437 -0.2067662 0.2108235 0.2453707 0.3267024 0.3278931 0.3350066 0.3505944 0.4103407 0.4134170 0.4420322 0.4524610 0.4538594 0.4647794 0.5494830 0.6108680 0.6235277 0.6357030 0.7366589 0.8549568 0.8602457 0.9353089 0.9671291 1.0116709 1.0487798 1.0498945 1.0804096 1.1126787 1.1267605 1.1958337 1.2141673 1.2205130 1.2265951 1.2744339 1.2894822 1.3010091 1.3494622 1.3767975 1.4307359 1.5687383 1.5762416 1.6113064 1.6226909 1.6371434 1.7040954 1.7168109 1.8004063 1.8594976 1.9311834 1.9769555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.52000 1.00000 7081 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841276 -3.3838529 -3.3812018 -3.3809272 -3.3762088 -3.3761495 -2.0033647 -2.0033062 -2.0032086 -2.0031668 -2.0030152 -2.0030032 -2.0022906 -2.0022777 -2.0021564 -2.0020958 -1.4548500 -0.4298115 -0.3725016 -0.3648425 -0.2278349 -0.2042502 0.2122634 0.2407755 0.3265256 0.3291601 0.3362884 0.3510113 0.4094990 0.4097042 0.4392978 0.4530398 0.4576752 0.4660561 0.5448863 0.5989454 0.6206165 0.6301467 0.7380209 0.8578047 0.8668438 0.9420050 0.9613996 1.0250302 1.0477717 1.0552295 1.0956052 1.1065703 1.1392905 1.1944491 1.2149304 1.2183691 1.2274938 1.2752223 1.2820243 1.3021323 1.3469918 1.3780662 1.4509392 1.5632591 1.5969079 1.6001593 1.6110370 1.6301054 1.7088234 1.7201445 1.8019567 1.8697093 1.9211144 1.9714120 1.9970835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.557 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.54000 1.00000 7082 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844133 -3.3838817 -3.3811758 -3.3806497 -3.3762357 -3.3761210 -2.0034019 -2.0033060 -2.0031865 -2.0031730 -2.0030132 -2.0030116 -2.0023231 -2.0022913 -2.0021598 -2.0020980 -1.4546586 -0.4275444 -0.3725844 -0.3682586 -0.2280831 -0.2023134 0.2150168 0.2367842 0.3251911 0.3303781 0.3372443 0.3511125 0.4064941 0.4084964 0.4367559 0.4537873 0.4617848 0.4675549 0.5400173 0.5860714 0.6157333 0.6253695 0.7424072 0.8584615 0.8809208 0.9477051 0.9562997 1.0345094 1.0486792 1.0588843 1.1047392 1.1092876 1.1517810 1.1906698 1.2102808 1.2162973 1.2218214 1.2769565 1.2785919 1.3038572 1.3300634 1.3962285 1.4749663 1.5519119 1.5846005 1.6007434 1.6087116 1.6474183 1.7010506 1.7355574 1.8050986 1.8779142 1.9091806 1.9532054 1.9750126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 978.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.20000 0.56000 1.00000 7083 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846697 -3.3839077 -3.3811526 -3.3803988 -3.3762599 -3.3760960 -2.0034058 -2.0033068 -2.0031840 -2.0031722 -2.0030108 -2.0030056 -2.0023228 -2.0022892 -2.0021594 -2.0020950 -1.4544881 -0.4247745 -0.3727993 -0.3719695 -0.2280642 -0.2009013 0.2189739 0.2334167 0.3239524 0.3294897 0.3387781 0.3509103 0.4038004 0.4075387 0.4344055 0.4547410 0.4657507 0.4691853 0.5355583 0.5731690 0.6089453 0.6212227 0.7496748 0.8610844 0.8967873 0.9521085 0.9525092 1.0357764 1.0514051 1.0649327 1.1080403 1.1187014 1.1619779 1.1855343 1.2024713 1.2141216 1.2145941 1.2794824 1.2801635 1.3063374 1.3137637 1.4122630 1.4985764 1.5397529 1.5799983 1.5938078 1.6088301 1.6723309 1.6965991 1.7489807 1.8101397 1.8811938 1.8975868 1.9275708 1.9581018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.58000 1.00000 7084 MATRIX SIZE 679 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848938 -3.3839293 -3.3811322 -3.3801781 -3.3762804 -3.3760736 -2.0033594 -2.0033034 -2.0031670 -2.0031563 -2.0029982 -2.0029379 -2.0023011 -2.0022762 -2.0021546 -2.0020751 -1.4543407 -0.4215634 -0.3759307 -0.3730946 -0.2278610 -0.1999357 0.2239241 0.2306641 0.3228602 0.3267173 0.3407994 0.3504675 0.4015985 0.4067251 0.4322184 0.4558980 0.4692240 0.4709015 0.5320869 0.5609151 0.6009115 0.6176572 0.7591713 0.8640369 0.9140315 0.9509207 0.9553275 1.0305731 1.0555210 1.0740282 1.1142104 1.1190796 1.1658685 1.1828556 1.1969588 1.2087569 1.2128281 1.2829651 1.2851683 1.3002992 1.3099567 1.4195635 1.5150923 1.5360846 1.5790934 1.5950650 1.6104257 1.6781772 1.7103365 1.7595031 1.8175182 1.8764001 1.8882990 1.9000337 1.9494891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.60000 1.00000 7085 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850823 -3.3839485 -3.3811146 -3.3799948 -3.3762989 -3.3760562 -2.0033574 -2.0033223 -2.0031740 -2.0031702 -2.0030038 -2.0029290 -2.0023253 -2.0022924 -2.0021951 -2.0020817 -1.4542180 -0.4179911 -0.3800838 -0.3734199 -0.2275588 -0.1993244 0.2284967 0.2295361 0.3219478 0.3227662 0.3428337 0.3498530 0.3998430 0.4060957 0.4301690 0.4571767 0.4719332 0.4726481 0.5299929 0.5498207 0.5924864 0.6146601 0.7700160 0.8654830 0.9319613 0.9523631 0.9580238 1.0240783 1.0601683 1.0820568 1.1083655 1.1206226 1.1596409 1.1847099 1.1962182 1.2040949 1.2123128 1.2868379 1.2886265 1.2911374 1.3147106 1.4152208 1.5185820 1.5441463 1.5794094 1.6103640 1.6126389 1.6725359 1.7309469 1.7661956 1.8266812 1.8643144 1.8742961 1.8815170 1.9477760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.437 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.62000 1.00000 7086 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852324 -3.3839642 -3.3811011 -3.3798491 -3.3763130 -3.3760409 -2.0033477 -2.0033251 -2.0031748 -2.0031623 -2.0030253 -2.0029443 -2.0023286 -2.0022979 -2.0021999 -2.0020786 -1.4541212 -0.4141678 -0.3843360 -0.3737272 -0.2272337 -0.1989721 0.2268782 0.2353224 0.3182723 0.3212342 0.3446145 0.3491997 0.3985218 0.4056680 0.4283119 0.4584469 0.4738128 0.4743729 0.5293597 0.5403449 0.5845002 0.6122783 0.7812748 0.8642421 0.9476911 0.9568269 0.9631958 1.0191875 1.0640644 1.0860354 1.0915664 1.1256490 1.1515764 1.1882476 1.1944832 1.2017518 1.2162007 1.2795268 1.2904239 1.2984551 1.3214804 1.4034837 1.5133049 1.5588314 1.5814535 1.6148333 1.6342935 1.6678336 1.7461097 1.7701491 1.8258025 1.8468686 1.8644531 1.8815217 1.9471119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.833 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.28000 0.64000 1.00000 7087 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853424 -3.3839753 -3.3810919 -3.3797430 -3.3763233 -3.3760309 -2.0033579 -2.0033343 -2.0031773 -2.0031715 -2.0030285 -2.0029522 -2.0023302 -2.0023036 -2.0022003 -2.0020788 -1.4540514 -0.4102806 -0.3885164 -0.3739771 -0.2269515 -0.1987911 0.2257617 0.2405854 0.3139541 0.3207280 0.3459886 0.3486223 0.3975959 0.4054236 0.4267645 0.4595531 0.4749390 0.4759331 0.5298690 0.5329512 0.5777471 0.6105424 0.7918220 0.8606049 0.9539201 0.9626840 0.9781625 1.0174962 1.0611954 1.0778000 1.0832130 1.1280622 1.1493346 1.1892295 1.1902499 1.2017354 1.2219932 1.2722843 1.2925048 1.3065457 1.3289907 1.3897116 1.5057479 1.5717944 1.5864476 1.6162995 1.6504748 1.6750021 1.7547099 1.7737736 1.8051525 1.8270926 1.8781174 1.8876827 1.9428928 1.9931988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.66000 1.00000 7088 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854078 -3.3839822 -3.3810854 -3.3796788 -3.3763291 -3.3760242 -2.0033505 -2.0033197 -2.0031736 -2.0031639 -2.0030074 -2.0029470 -2.0023587 -2.0022888 -2.0021877 -2.0020762 -1.4540093 -0.4067862 -0.3921810 -0.3741392 -0.2267612 -0.1987119 0.2251112 0.2444045 0.3107206 0.3204299 0.3468593 0.3482254 0.3970546 0.4053164 0.4257186 0.4603065 0.4755112 0.4770919 0.5281718 0.5308017 0.5730985 0.6094891 0.7999723 0.8563801 0.9552751 0.9673064 0.9980049 1.0189991 1.0439117 1.0761265 1.0764841 1.1292884 1.1518715 1.1858599 1.1890446 1.2033611 1.2271510 1.2674142 1.2938931 1.3141981 1.3350809 1.3781653 1.4997375 1.5770439 1.5953153 1.6163129 1.6508674 1.6982150 1.7585314 1.7802812 1.7820931 1.8081698 1.8947160 1.8969899 1.9351049 1.9810175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 711.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.141 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.32000 0.68000 1.00000 7089 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3854299 -3.3839840 -3.3810833 -3.3796578 -3.3763315 -3.3760220 -2.0033593 -2.0033177 -2.0031817 -2.0031588 -2.0030075 -2.0029483 -2.0023603 -2.0022887 -2.0021917 -2.0020778 -1.4539952 -0.4050952 -0.3939278 -0.3741953 -0.2266943 -0.1986905 0.2248971 0.2458243 0.3094976 0.3203310 0.3471563 0.3480845 0.3968749 0.4052929 0.4253455 0.4605749 0.4756662 0.4775318 0.5265030 0.5312603 0.5714041 0.6091341 0.8032093 0.8543993 0.9555570 0.9689596 1.0133933 1.0205231 1.0285977 1.0721973 1.0769850 1.1297933 1.1535863 1.1837160 1.1889146 1.2039951 1.2290842 1.2655426 1.2943600 1.3175526 1.3374460 1.3733662 1.4974495 1.5781776 1.5999410 1.6157136 1.6501540 1.7120107 1.7581964 1.7706700 1.7895374 1.7943052 1.9021606 1.9022470 1.9299532 1.9756167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.40000 0.40000 0.40000 7090 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855468 -3.3850667 -3.3800416 -3.3795687 -3.3762258 -3.3761214 -2.0034325 -2.0033846 -2.0031944 -2.0031814 -2.0029705 -2.0029280 -2.0024028 -2.0023543 -2.0021859 -2.0020979 -1.4522158 -0.4077595 -0.4025728 -0.3655588 -0.2142745 -0.2000728 0.1976653 0.2000380 0.3219806 0.3400756 0.3461387 0.3863472 0.3931985 0.4078270 0.4154285 0.4367909 0.4630064 0.4777547 0.5133339 0.5276368 0.5666465 0.5875763 0.8354848 0.8390602 0.8831576 0.9301208 0.9831471 0.9849954 1.0976543 1.1643190 1.1656786 1.1820113 1.1933189 1.2060949 1.2084849 1.2119733 1.2295555 1.2585758 1.3346797 1.3686914 1.3752190 1.4077225 1.4451520 1.4908513 1.5389112 1.6306593 1.6824642 1.7705141 1.7709152 1.8059364 1.8233304 1.8669861 1.8948639 1.8982528 1.9559393 1.9787256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.714 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.42000 0.40000 7091 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855675 -3.3852548 -3.3798584 -3.3795523 -3.3762054 -3.3761383 -2.0033911 -2.0033885 -2.0031765 -2.0031713 -2.0029442 -2.0029197 -2.0023955 -2.0023694 -2.0021809 -2.0020783 -1.4519046 -0.4076211 -0.4041041 -0.3646402 -0.2132378 -0.1991913 0.1951894 0.1963617 0.3214572 0.3395219 0.3472118 0.3918805 0.3945336 0.4054975 0.4147674 0.4362316 0.4653103 0.4782295 0.5063286 0.5146391 0.5663738 0.5812554 0.8341861 0.8439040 0.8836655 0.9404595 0.9874616 1.0004473 1.0947014 1.1657298 1.1725398 1.1842747 1.1856524 1.2049227 1.2102421 1.2136495 1.2242522 1.2482313 1.3492892 1.3702813 1.3731346 1.4251605 1.4701106 1.4961682 1.5662234 1.6317391 1.6765862 1.7366350 1.7729193 1.7952389 1.8305932 1.8730283 1.8786345 1.8875031 1.9558586 1.9924493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.44000 0.40000 7092 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855839 -3.3854060 -3.3797131 -3.3795398 -3.3761905 -3.3761521 -2.0033949 -2.0033930 -2.0031760 -2.0031715 -2.0029384 -2.0029162 -2.0023968 -2.0023720 -2.0021809 -2.0020774 -1.4516578 -0.4074298 -0.4053150 -0.3639589 -0.2128991 -0.1980142 0.1913883 0.1954259 0.3209227 0.3387724 0.3480043 0.3931726 0.3990289 0.4036812 0.4141965 0.4379791 0.4683135 0.4786117 0.4996425 0.5019993 0.5661596 0.5759381 0.8328348 0.8513934 0.8836709 0.9387762 0.9991541 1.0179676 1.0934678 1.1570583 1.1769310 1.1844090 1.1846770 1.2017368 1.2111615 1.2153426 1.2207562 1.2379446 1.3625786 1.3715206 1.3732454 1.4322420 1.4963216 1.5104197 1.5940459 1.6308044 1.6707148 1.7028537 1.7725322 1.7870310 1.8177019 1.8597244 1.8761727 1.8995176 1.9612541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.215 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 742.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 815.939 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.40000 7093 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855951 -3.3855153 -3.3796080 -3.3795304 -3.3761794 -3.3761610 -2.0033939 -2.0033865 -2.0031644 -2.0031637 -2.0029122 -2.0028794 -2.0024194 -2.0023703 -2.0021844 -2.0020523 -1.4514789 -0.4072447 -0.4061903 -0.3634913 -0.2129206 -0.1968959 0.1886575 0.1947974 0.3205649 0.3379696 0.3485457 0.3936690 0.4023750 0.4024893 0.4137674 0.4423848 0.4719708 0.4788940 0.4900073 0.4933727 0.5660126 0.5719769 0.8317329 0.8606850 0.8834993 0.9290974 1.0165472 1.0345406 1.0916849 1.1437132 1.1787543 1.1837343 1.1864308 1.1978705 1.2119580 1.2169284 1.2191094 1.2300720 1.3663167 1.3725275 1.3834634 1.4304924 1.5230219 1.5300039 1.6196430 1.6286797 1.6631541 1.6716192 1.7655889 1.7893572 1.7967137 1.8420765 1.8748174 1.9245014 1.9718966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 742.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.40000 7094 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856020 -3.3855822 -3.3795439 -3.3795230 -3.3761730 -3.3761671 -2.0033983 -2.0033815 -2.0031663 -2.0031661 -2.0028796 -2.0028729 -2.0024122 -2.0023535 -2.0021686 -2.0020479 -1.4513705 -0.4071129 -0.4067194 -0.3632191 -0.2130342 -0.1961193 0.1870128 0.1944353 0.3203937 0.3373459 0.3488573 0.3939996 0.4015964 0.4042113 0.4135203 0.4484875 0.4760860 0.4790731 0.4796382 0.4876818 0.5659227 0.5695557 0.8310261 0.8699715 0.8833338 0.9183101 1.0325941 1.0478305 1.0878920 1.1317986 1.1790456 1.1822188 1.1885031 1.1952047 1.2125462 1.2173848 1.2180689 1.2259876 1.3659990 1.3732206 1.3971854 1.4237735 1.5476565 1.5478859 1.6266449 1.6310794 1.6535831 1.6546711 1.7592848 1.7774949 1.7974882 1.8259031 1.8740527 1.9497704 1.9865485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 672 allocate HS 3.4 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 672 128 allocate hpanel 0.7 MB dimensions 672 128 allocate spanelus 0.7 MB dimensions 672 128 allocate slen 0.7 MB dimensions 672 128 allocate x2 0.7 MB dimensions 672 128 allocate legendre 8.5 MB dimensions 672 13 128 allocate al,bl (row) 0.2 MB dimensions 672 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 672 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3371.827 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1896.653 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 709.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 801.562 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.40000 7095 MATRIX SIZE 672 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856046 -3.3856043 -3.3795216 -3.3795207 -3.3761708 -3.3761690 -2.0033822 -2.0033809 -2.0031664 -2.0031661 -2.0028794 -2.0028721 -2.0024043 -2.0023419 -2.0021675 -2.0020440 -1.4513342 -0.4070653 -0.4068966 -0.3631297 -0.2130880 -0.1958436 0.1864644 0.1943167 0.3203486 0.3371097 0.3489593 0.3941202 0.4013432 0.4046885 0.4134454 0.4522011 0.4745737 0.4791255 0.4791326 0.4841230 0.5658932 0.5687430 0.8307839 0.8746129 0.8832696 0.9130126 1.0398128 1.0533329 1.0851710 1.1266755 1.1801213 1.1802985 1.1891302 1.1946137 1.2127019 1.2176489 1.2177305 1.2249401 1.3657841 1.3734306 1.4059755 1.4173741 1.5552599 1.5607281 1.6225507 1.6257682 1.6504551 1.6571659 1.7570721 1.7691178 1.8054451 1.8153029 1.8737682 1.9637372 1.9985531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.534 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.40000 7096 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849965 -3.3799917 -3.3799917 -3.3767347 -3.3756561 -2.0032418 -2.0032418 -2.0031909 -2.0031525 -2.0031525 -2.0031191 -2.0022948 -2.0022248 -2.0021822 -2.0021313 -1.4607908 -0.4094102 -0.3577303 -0.3577303 -0.2977828 -0.1884152 0.2091913 0.2910226 0.3083728 0.3083728 0.3516609 0.3810975 0.3810975 0.4544508 0.4610686 0.4968913 0.5220140 0.5220140 0.5407247 0.6290539 0.6449525 0.7179901 0.7179901 0.8009416 0.8818899 0.8831624 0.9529354 0.9668643 0.9668643 0.9776288 1.0747450 1.1047249 1.1047249 1.1677997 1.1857525 1.1857525 1.1879373 1.2303635 1.2567063 1.2567063 1.3187879 1.4060954 1.4505058 1.4505058 1.5583748 1.5863199 1.5925264 1.6052292 1.6052292 1.6871157 1.7880239 1.8938135 1.8938135 1.9558673 1.9747171 1.9747171 1.9837299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.010 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.42000 0.40000 0.42000 7097 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855522 -3.3851650 -3.3799467 -3.3795646 -3.3762143 -3.3761319 -2.0034024 -2.0033805 -2.0031863 -2.0031719 -2.0029539 -2.0029249 -2.0024028 -2.0023525 -2.0021880 -2.0020834 -1.4520599 -0.4080681 -0.4029670 -0.3651030 -0.2134463 -0.1999919 0.1968876 0.1983577 0.3217011 0.3402417 0.3458389 0.3889672 0.3934714 0.4068133 0.4149933 0.4372689 0.4639965 0.4779482 0.5088039 0.5205384 0.5671181 0.5841813 0.8372645 0.8395945 0.8858493 0.9358909 0.9856649 0.9920793 1.0960135 1.1626541 1.1693718 1.1818478 1.1894227 1.2025285 1.2099630 1.2118252 1.2287965 1.2531914 1.3382507 1.3671023 1.3824790 1.4152192 1.4587577 1.4929873 1.5540586 1.6356399 1.6783852 1.7506285 1.7716967 1.8007195 1.8271957 1.8671187 1.8834077 1.8954912 1.9569148 1.9834610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.074 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.42000 0.42000 7098 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855704 -3.3853348 -3.3797810 -3.3795502 -3.3761967 -3.3761468 -2.0033850 -2.0033836 -2.0031764 -2.0031683 -2.0029241 -2.0029163 -2.0023949 -2.0023599 -2.0021848 -2.0020760 -1.4517810 -0.4078771 -0.4043620 -0.3643015 -0.2128350 -0.1988748 0.1939180 0.1956737 0.3211766 0.3398621 0.3466503 0.3926877 0.3960802 0.4048059 0.4144523 0.4376902 0.4666297 0.4783371 0.5018308 0.5084072 0.5668357 0.5783020 0.8363442 0.8447798 0.8865969 0.9386237 0.9932135 1.0089233 1.0953254 1.1608598 1.1726360 1.1825164 1.1867564 1.2022264 1.2092256 1.2143853 1.2239515 1.2434004 1.3528322 1.3683063 1.3816020 1.4266387 1.4839182 1.5019058 1.5814467 1.6353824 1.6731242 1.7183687 1.7722095 1.7906940 1.8239374 1.8682922 1.8753483 1.8917357 1.9579417 1.9995048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 829.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.42000 7099 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854653 -3.3796564 -3.3795392 -3.3761837 -3.3761595 -2.0033907 -2.0033878 -2.0031790 -2.0031661 -2.0029125 -2.0029021 -2.0024138 -2.0023666 -2.0021944 -2.0020756 -1.4515682 -0.4076423 -0.4054494 -0.3637269 -0.2127713 -0.1976200 0.1906991 0.1946547 0.3207468 0.3392817 0.3472343 0.3934037 0.4002355 0.4033507 0.4139840 0.4405311 0.4699276 0.4785706 0.4944326 0.4975924 0.5666242 0.5736001 0.8351733 0.8526187 0.8868245 0.9311155 1.0087995 1.0255046 1.0949552 1.1493789 1.1758714 1.1834913 1.1868707 1.1997675 1.2086625 1.2161551 1.2208251 1.2342857 1.3637973 1.3728685 1.3808484 1.4284006 1.5091295 1.5195339 1.6080573 1.6337064 1.6660271 1.6869766 1.7687975 1.7876575 1.8067449 1.8532613 1.8711526 1.9125294 1.9647032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1043.489 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 695.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.48000 0.46000 0.42000 7100 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855540 -3.3795712 -3.3795316 -3.3761754 -3.3761670 -2.0033986 -2.0033897 -2.0031678 -2.0031665 -2.0028968 -2.0028772 -2.0024186 -2.0023640 -2.0021903 -2.0020591 -1.4514247 -0.4073951 -0.4062387 -0.3633573 -0.2129096 -0.1965911 0.1885286 0.1939986 0.3204969 0.3386999 0.3476111 0.3938167 0.4018551 0.4033748 0.4136526 0.4455881 0.4737890 0.4783739 0.4853199 0.4903444 0.5664929 0.5703590 0.8342900 0.8615947 0.8868950 0.9200017 1.0260792 1.0399998 1.0927143 1.1370416 1.1775015 1.1836600 1.1874868 1.1967836 1.2088660 1.2169586 1.2190433 1.2283050 1.3655150 1.3805219 1.3860819 1.4235080 1.5330512 1.5398693 1.6263643 1.6351592 1.6553008 1.6615841 1.7628424 1.7862233 1.7933511 1.8370197 1.8693064 1.9374332 1.9764403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.48000 0.42000 7101 MATRIX SIZE 676 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855985 -3.3855982 -3.3795286 -3.3795269 -3.3761711 -3.3761708 -2.0033999 -2.0033811 -2.0031671 -2.0031666 -2.0028794 -2.0028732 -2.0024134 -2.0023559 -2.0021849 -2.0020570 -1.4513523 -0.4071290 -0.4067672 -0.3631767 -0.2130291 -0.1960227 0.1874397 0.1936733 0.3203965 0.3383375 0.3477948 0.3940480 0.4015370 0.4043166 0.4134944 0.4507419 0.4753643 0.4780946 0.4805152 0.4850434 0.5664301 0.5687137 0.8338243 0.8687799 0.8870229 0.9111358 1.0385699 1.0491614 1.0890463 1.1287951 1.1785795 1.1822356 1.1882197 1.1953500 1.2090650 1.2174794 1.2179165 1.2258491 1.3655291 1.3804715 1.3988907 1.4153556 1.5504267 1.5551799 1.6258005 1.6325915 1.6504578 1.6549639 1.7601474 1.7708142 1.8018379 1.8234371 1.8685952 1.9574780 1.9909806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.42000 7102 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849919 -3.3849915 -3.3799973 -3.3799969 -3.3767336 -3.3756571 -2.0032445 -2.0032438 -2.0032244 -2.0031525 -2.0031517 -2.0031410 -2.0022993 -2.0022519 -2.0022239 -2.0021588 -1.4607710 -0.4098813 -0.3582399 -0.3577020 -0.2958239 -0.1895984 0.2106251 0.2902632 0.3081261 0.3081302 0.3518133 0.3808301 0.3812165 0.4541993 0.4619178 0.4967428 0.5215416 0.5217619 0.5416942 0.6298332 0.6398884 0.7169387 0.7170692 0.8020528 0.8830919 0.8848599 0.9560379 0.9644350 0.9696000 0.9804565 1.0712854 1.1017962 1.1019008 1.1672647 1.1825969 1.1863233 1.1900148 1.2326585 1.2578166 1.2579715 1.3218123 1.4018578 1.4519157 1.4531238 1.5578883 1.5893310 1.5970582 1.6067917 1.6080798 1.6916813 1.7833307 1.8827715 1.8858340 1.9469129 1.9666979 1.9676785 1.9881093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.302 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.44000 0.40000 0.44000 7103 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855450 -3.3852532 -3.3798600 -3.3795731 -3.3762035 -3.3761420 -2.0033831 -2.0033810 -2.0031844 -2.0031685 -2.0029365 -2.0029200 -2.0023947 -2.0023622 -2.0021939 -2.0020822 -1.4519360 -0.4088138 -0.4027640 -0.3647385 -0.2127534 -0.1999786 0.1959645 0.1973758 0.3214796 0.3401611 0.3457043 0.3909106 0.3939021 0.4058580 0.4147634 0.4382557 0.4653319 0.4779110 0.5041400 0.5148300 0.5680856 0.5810782 0.8377432 0.8408431 0.8895064 0.9373853 0.9884327 1.0001955 1.0969268 1.1593123 1.1680430 1.1792657 1.1891126 1.1985855 1.2109048 1.2131836 1.2296116 1.2488879 1.3413295 1.3634814 1.3902200 1.4191588 1.4735319 1.4960677 1.5705243 1.6386605 1.6752691 1.7299405 1.7687403 1.7963759 1.8254513 1.8664535 1.8787733 1.8963134 1.9560732 1.9941147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.42000 0.44000 7104 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855611 -3.3854034 -3.3797146 -3.3795609 -3.3761883 -3.3761558 -2.0033957 -2.0033851 -2.0031758 -2.0031685 -2.0029125 -2.0029073 -2.0023925 -2.0023704 -2.0021915 -2.0020789 -1.4516913 -0.4084606 -0.4041419 -0.3640557 -0.2125290 -0.1986708 0.1930773 0.1951457 0.3210034 0.3401209 0.3461220 0.3930225 0.3973675 0.4042430 0.4142720 0.4395402 0.4682843 0.4780561 0.4969797 0.5042571 0.5677430 0.5757004 0.8376432 0.8458167 0.8909289 0.9329636 1.0000887 1.0161217 1.0979631 1.1528626 1.1703881 1.1810239 1.1888947 1.1991596 1.2086562 1.2151463 1.2251059 1.2397953 1.3551021 1.3660839 1.3906711 1.4240363 1.4967733 1.5082189 1.5973844 1.6374760 1.6689123 1.7011917 1.7675632 1.7895865 1.8164580 1.8590702 1.8748240 1.9037040 1.9565529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.392 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.44000 0.44000 7105 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855730 -3.3855132 -3.3796100 -3.3795517 -3.3761776 -3.3761651 -2.0033981 -2.0033914 -2.0031677 -2.0031638 -2.0029059 -2.0028978 -2.0024187 -2.0023739 -2.0021932 -2.0020712 -1.4515139 -0.4080260 -0.4052712 -0.3635880 -0.2126677 -0.1974177 0.1904875 0.1940574 0.3206687 0.3398508 0.3464150 0.3935431 0.4005547 0.4034037 0.4138718 0.4430079 0.4717798 0.4777387 0.4897368 0.4953723 0.5675168 0.5716432 0.8367315 0.8536348 0.8916950 0.9224903 1.0164270 1.0306322 1.0975634 1.1418845 1.1737931 1.1828068 1.1882720 1.1982247 1.2067571 1.2163319 1.2220201 1.2322796 1.3620159 1.3748483 1.3902217 1.4221377 1.5174201 1.5279314 1.6203822 1.6375780 1.6585633 1.6751950 1.7646672 1.7903695 1.7986293 1.8466183 1.8690417 1.9252465 1.9633522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.44000 7106 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855801 -3.3855798 -3.3795461 -3.3795453 -3.3761712 -3.3761711 -2.0033998 -2.0033889 -2.0031679 -2.0031668 -2.0028967 -2.0028772 -2.0024193 -2.0023644 -2.0021915 -2.0020593 -1.4514065 -0.4075180 -0.4061795 -0.3633159 -0.2128592 -0.1965491 0.1888972 0.1934293 0.3204957 0.3395636 0.3465929 0.3938588 0.4013102 0.4038953 0.4136200 0.4476921 0.4745280 0.4770528 0.4841936 0.4886583 0.5673961 0.5691334 0.8360900 0.8615335 0.8923620 0.9116649 1.0316492 1.0410618 1.0943465 1.1335376 1.1759771 1.1836563 1.1875390 1.1965600 1.2061287 1.2170472 1.2195519 1.2284235 1.3631579 1.3855811 1.3924570 1.4153147 1.5358591 1.5451124 1.6276571 1.6446111 1.6494898 1.6561587 1.7631076 1.7800248 1.7964454 1.8333021 1.8666758 1.9450084 1.9762567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1188.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.377 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.48000 0.44000 7107 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855822 -3.3795441 -3.3795230 -3.3761730 -3.3761690 -2.0034002 -2.0033814 -2.0031671 -2.0031667 -2.0028796 -2.0028733 -2.0024135 -2.0023560 -2.0021849 -2.0020569 -1.4513705 -0.4069736 -0.4068544 -0.3632266 -0.2129395 -0.1962414 0.1883645 0.1932208 0.3204459 0.3394441 0.3466531 0.3939732 0.4012579 0.4043026 0.4135381 0.4503149 0.4731921 0.4790714 0.4827788 0.4849882 0.5673733 0.5682744 0.8358658 0.8653351 0.8929260 0.9063994 1.0389676 1.0444153 1.0918874 1.1304747 1.1771876 1.1829229 1.1878046 1.1959313 1.2060378 1.2173416 1.2185326 1.2274258 1.3633553 1.3873366 1.4000285 1.4082077 1.5454262 1.5509679 1.6276972 1.6392175 1.6479313 1.6565396 1.7665364 1.7680425 1.8010330 1.8263800 1.8661017 1.9531479 1.9889515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 1003.286 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.301 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.96000 0.44000 7108 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849779 -3.3849764 -3.3800122 -3.3800111 -3.3767296 -3.3756600 -2.0032430 -2.0032384 -2.0032217 -2.0031453 -2.0031414 -2.0031182 -2.0022741 -2.0022445 -2.0022025 -2.0021590 -1.4607133 -0.4101169 -0.3597022 -0.3576184 -0.2930985 -0.1908719 0.2125977 0.2891869 0.3079248 0.3079760 0.3522797 0.3795202 0.3810634 0.4540279 0.4629918 0.4963306 0.5195988 0.5202012 0.5442874 0.6298114 0.6356989 0.7153082 0.7157501 0.8051713 0.8810570 0.8891014 0.9586168 0.9586897 0.9754313 0.9857481 1.0683424 1.0993854 1.0998739 1.1666888 1.1784413 1.1877005 1.1927844 1.2351208 1.2596200 1.2602074 1.3250413 1.3980479 1.4489378 1.4532788 1.5572361 1.5969985 1.6041439 1.6100942 1.6147587 1.6982160 1.7785823 1.8675550 1.8774255 1.9388608 1.9577859 1.9614559 1.9976946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.040 222.287 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.44000 7109 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849747 -3.3800134 -3.3799900 -3.3767320 -3.3756580 -2.0032436 -2.0032419 -2.0032319 -2.0031489 -2.0031404 -2.0031089 -2.0022800 -2.0022403 -2.0022005 -2.0021588 -1.4607512 -0.4103484 -0.3584623 -0.3579418 -0.2938526 -0.1908121 0.2120777 0.2894629 0.3078090 0.3079955 0.3519697 0.3804295 0.3814601 0.4539566 0.4628140 0.4966109 0.5206095 0.5220644 0.5425693 0.6307067 0.6348224 0.7155706 0.7164977 0.8030318 0.8846429 0.8862439 0.9591039 0.9654691 0.9676285 0.9844734 1.0680343 1.0973236 1.1011940 1.1670059 1.1822464 1.1858852 1.1911815 1.2349921 1.2588271 1.2599898 1.3248792 1.3979911 1.4504868 1.4591735 1.5575043 1.5901264 1.6030898 1.6078543 1.6124084 1.6966705 1.7791004 1.8718059 1.8787585 1.9384258 1.9579697 1.9620260 1.9912677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 798.024 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.40000 0.46000 7110 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855253 -3.3853301 -3.3797847 -3.3795937 -3.3761927 -3.3761519 -2.0033874 -2.0033823 -2.0031763 -2.0031664 -2.0029207 -2.0029127 -2.0023892 -2.0023690 -2.0021938 -2.0020807 -1.4518460 -0.4095355 -0.4024275 -0.3644723 -0.2122268 -0.2000014 0.1951063 0.1968770 0.3213328 0.3399417 0.3456958 0.3920374 0.3945556 0.4050498 0.4146478 0.4394460 0.4670403 0.4774723 0.4996625 0.5109270 0.5694019 0.5782994 0.8379556 0.8417175 0.8938947 0.9353259 0.9921599 1.0069967 1.1002645 1.1534302 1.1635477 1.1767654 1.1908242 1.1965986 1.2114659 1.2142100 1.2311910 1.2456326 1.3438808 1.3605477 1.3960620 1.4205716 1.4867433 1.4993652 1.5878582 1.6390598 1.6723943 1.7117117 1.7623402 1.7944818 1.8213598 1.8606410 1.8814478 1.9025942 1.9521283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.42000 0.46000 7111 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855399 -3.3854607 -3.3796597 -3.3795825 -3.3761800 -3.3761637 -2.0033969 -2.0033925 -2.0031741 -2.0031663 -2.0029096 -2.0028998 -2.0024038 -2.0023731 -2.0021905 -2.0020749 -1.4516368 -0.4089108 -0.4039074 -0.3639075 -0.2123234 -0.1985753 0.1926626 0.1947894 0.3209180 0.3403650 0.3456383 0.3931875 0.3980702 0.4039130 0.4141769 0.4412297 0.4701626 0.4771516 0.4930604 0.5019547 0.5689939 0.5734759 0.8382561 0.8467276 0.8962076 0.9261485 1.0053219 1.0211802 1.1016904 1.1449223 1.1679273 1.1797405 1.1905376 1.1975030 1.2082825 1.2154179 1.2265034 1.2374656 1.3555539 1.3656565 1.3989517 1.4191892 1.5049119 1.5141341 1.6127780 1.6371573 1.6637782 1.6888241 1.7624067 1.7905507 1.8108638 1.8524566 1.8745685 1.9159601 1.9519259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.46000 7112 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855496 -3.3855492 -3.3795752 -3.3795751 -3.3761714 -3.3761714 -2.0033992 -2.0033979 -2.0031678 -2.0031669 -2.0029061 -2.0028986 -2.0024224 -2.0023744 -2.0021935 -2.0020713 -1.4514957 -0.4081729 -0.4051902 -0.3635451 -0.2125864 -0.1974097 0.1907196 0.1936791 0.3206564 0.3405307 0.3455543 0.3935808 0.4002219 0.4037283 0.4138293 0.4445613 0.4728335 0.4766375 0.4878916 0.4943784 0.5687118 0.5701325 0.8375882 0.8541054 0.8976905 0.9146642 1.0202791 1.0322665 1.0995698 1.1381531 1.1718988 1.1825103 1.1886276 1.1975924 1.2054696 1.2163208 1.2224231 1.2320724 1.3596046 1.3769955 1.3991805 1.4147174 1.5198642 1.5319010 1.6260306 1.6419891 1.6540472 1.6697020 1.7634807 1.7920476 1.7943140 1.8423323 1.8686890 1.9323504 1.9608479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.46000 0.46000 7113 MATRIX SIZE 678 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855539 -3.3795714 -3.3795307 -3.3761752 -3.3761670 -2.0033997 -2.0033807 -2.0031678 -2.0031668 -2.0028969 -2.0028771 -2.0024172 -2.0023577 -2.0021900 -2.0020571 -1.4514246 -0.4073466 -0.4062804 -0.3633683 -0.2127700 -0.1967695 0.1897129 0.1931494 0.3205393 0.3405621 0.3455089 0.3937853 0.4006643 0.4041981 0.4136494 0.4477188 0.4720802 0.4784549 0.4857634 0.4887527 0.5682204 0.5687834 0.8371818 0.8599933 0.8994760 0.9052337 1.0323277 1.0369457 1.0956712 1.1353439 1.1747840 1.1838035 1.1871389 1.1970542 1.2042282 1.2169201 1.2197204 1.2300581 1.3605628 1.3873472 1.4006473 1.4072927 1.5324132 1.5411173 1.6261804 1.6480687 1.6485393 1.6613319 1.7668573 1.7790521 1.7960639 1.8338494 1.8663587 1.9409680 1.9778518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1012.895 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.46000 7114 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849534 -3.3849512 -3.3800388 -3.3800347 -3.3767240 -3.3756648 -2.0032548 -2.0032393 -2.0032139 -2.0031383 -2.0031349 -2.0030771 -2.0022719 -2.0022388 -2.0021902 -2.0021657 -1.4606186 -0.4101104 -0.3619857 -0.3574807 -0.2897655 -0.1921958 0.2150519 0.2877283 0.3077717 0.3080296 0.3530372 0.3771778 0.3806257 0.4538977 0.4642868 0.4956325 0.5167977 0.5174725 0.5478926 0.6260177 0.6354801 0.7134296 0.7141249 0.8097525 0.8765078 0.8956665 0.9519520 0.9602150 0.9834224 0.9906356 1.0667524 1.0973639 1.0990687 1.1659958 1.1737005 1.1892148 1.1948107 1.2375382 1.2613100 1.2629423 1.3283825 1.3948233 1.4425895 1.4509777 1.5557154 1.6080843 1.6086591 1.6180196 1.6238656 1.7062817 1.7742414 1.8516992 1.8691058 1.9317812 1.9486432 1.9558290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.574 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.46000 7115 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849482 -3.3800406 -3.3799930 -3.3767284 -3.3756610 -2.0032501 -2.0032441 -2.0032372 -2.0031415 -2.0031410 -2.0031030 -2.0022824 -2.0022464 -2.0021963 -2.0021689 -1.4606935 -0.4105752 -0.3597874 -0.3579613 -0.2911480 -0.1920996 0.2140514 0.2883283 0.3076137 0.3079085 0.3524242 0.3790428 0.3813619 0.4538069 0.4639204 0.4961909 0.5184272 0.5209271 0.5449316 0.6289244 0.6325423 0.7138502 0.7153637 0.8059113 0.8827201 0.8904674 0.9596820 0.9614846 0.9716510 0.9913427 1.0653528 1.0937266 1.1004800 1.1663459 1.1792822 1.1868652 1.1930162 1.2371129 1.2602042 1.2619138 1.3280304 1.3945354 1.4455391 1.4617592 1.5567320 1.5938970 1.6087734 1.6131753 1.6199091 1.7032482 1.7751801 1.8571301 1.8710020 1.9307820 1.9481141 1.9570401 1.9993921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.588 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.40000 0.48000 7116 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3854945 -3.3853965 -3.3797203 -3.3796244 -3.3761823 -3.3761618 -2.0033866 -2.0033790 -2.0031732 -2.0031635 -2.0029179 -2.0029121 -2.0023774 -2.0023680 -2.0021894 -2.0020776 -1.4517914 -0.4100183 -0.4021746 -0.3643104 -0.2118967 -0.2000304 0.1945492 0.1966216 0.3212528 0.3397332 0.3457307 0.3925148 0.3951923 0.4044905 0.4145892 0.4404179 0.4689167 0.4765584 0.4963561 0.5087160 0.5709256 0.5759192 0.8381152 0.8421087 0.8979332 0.9320966 0.9950792 1.0116232 1.1047972 1.1459665 1.1607669 1.1749842 1.1927605 1.1955411 1.2116506 1.2146022 1.2327663 1.2433444 1.3457101 1.3585354 1.3998254 1.4206950 1.4962385 1.5016493 1.6049928 1.6349240 1.6699010 1.6990468 1.7561962 1.7941851 1.8180343 1.8562231 1.8825423 1.9124665 1.9461190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1022.543 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.42000 0.48000 7117 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855062 -3.3855058 -3.3796156 -3.3796155 -3.3761715 -3.3761714 -2.0033913 -2.0033891 -2.0031671 -2.0031611 -2.0029080 -2.0028985 -2.0024145 -2.0023733 -2.0021933 -2.0020712 -1.4516186 -0.4090693 -0.4038190 -0.3638602 -0.2122226 -0.1985833 0.1926517 0.1946303 0.3208954 0.3406599 0.3451952 0.3932321 0.3981274 0.4039123 0.4141405 0.4421638 0.4712577 0.4762895 0.4914381 0.5011102 0.5702249 0.5719447 0.8384245 0.8473065 0.9005268 0.9211024 1.0075567 1.0230801 1.1039548 1.1411451 1.1664397 1.1790803 1.1911325 1.1970044 1.2080073 1.2157492 1.2269977 1.2368455 1.3543085 1.3669205 1.4062610 1.4132642 1.5071665 1.5170695 1.6220241 1.6347218 1.6617690 1.6838490 1.7604755 1.7911953 1.8081690 1.8493951 1.8748408 1.9224803 1.9483820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.44000 0.48000 7118 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855730 -3.3855136 -3.3796101 -3.3795510 -3.3761777 -3.3761651 -2.0033985 -2.0033878 -2.0031678 -2.0031667 -2.0029060 -2.0028987 -2.0024184 -2.0023667 -2.0021919 -2.0020683 -1.4515139 -0.4080041 -0.4052861 -0.3635992 -0.2125292 -0.1975929 0.1913533 0.1935656 0.3206900 0.3413478 0.3446535 0.3935097 0.3995043 0.4041353 0.4138415 0.4445851 0.4710663 0.4776764 0.4889506 0.4947903 0.5686304 0.5706370 0.8379518 0.8536860 0.9008355 0.9120449 1.0197526 1.0297391 1.0994558 1.1404936 1.1711821 1.1826698 1.1880389 1.1979542 1.2045547 1.2161780 1.2221464 1.2335012 1.3569152 1.3792503 1.4042510 1.4097359 1.5170114 1.5286878 1.6200037 1.6459364 1.6558909 1.6744863 1.7659811 1.7913459 1.7944594 1.8423217 1.8696066 1.9277043 1.9635699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.46000 0.48000 7119 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855160 -3.3796082 -3.3795287 -3.3761796 -3.3761629 -2.0033989 -2.0033804 -2.0031679 -2.0031674 -2.0029134 -2.0028806 -2.0024212 -2.0023596 -2.0021953 -2.0020572 -1.4514788 -0.4071316 -0.4062900 -0.3635136 -0.2126475 -0.1972445 0.1909019 0.1932246 0.3206252 0.3416317 0.3444032 0.3936042 0.3997723 0.4043907 0.4137381 0.4458291 0.4702271 0.4789020 0.4891535 0.4912528 0.5678187 0.5704701 0.8377607 0.8567321 0.8998895 0.9090349 1.0265357 1.0302829 1.0968802 1.1408599 1.1736661 1.1838256 1.1863302 1.1981461 1.2031957 1.2165035 1.2201823 1.2326086 1.3575169 1.3873819 1.3983968 1.4099343 1.5224917 1.5315664 1.6187180 1.6465057 1.6561795 1.6727131 1.7699691 1.7861585 1.7924590 1.8389903 1.8679503 1.9290466 1.9764442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.48000 7120 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849211 -3.3849163 -3.3800749 -3.3800683 -3.3767160 -3.3756718 -2.0032550 -2.0032325 -2.0032061 -2.0031406 -2.0031345 -2.0030791 -2.0022625 -2.0022365 -2.0021893 -2.0021633 -1.4604882 -0.4098578 -0.3649412 -0.3572919 -0.2859926 -0.1935309 0.2179203 0.2858426 0.3076868 0.3083581 0.3540865 0.3738559 0.3799010 0.4537363 0.4657961 0.4946600 0.5135432 0.5138747 0.5520735 0.6201752 0.6375473 0.7116640 0.7122855 0.8151831 0.8704335 0.9040717 0.9448683 0.9597620 0.9931720 0.9938807 1.0673036 1.0967822 1.0996594 1.1664045 1.1689403 1.1902330 1.1963481 1.2396155 1.2633277 1.2653486 1.3317117 1.3922044 1.4341530 1.4471359 1.5540764 1.6101550 1.6209528 1.6286959 1.6357940 1.7133948 1.7712229 1.8387356 1.8615294 1.9255921 1.9397189 1.9514001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.48000 7121 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3849115 -3.3800777 -3.3800065 -3.3767231 -3.3756658 -2.0032560 -2.0032392 -2.0032178 -2.0031427 -2.0031387 -2.0030981 -2.0022747 -2.0022522 -2.0021973 -2.0021683 -1.4605988 -0.4105550 -0.3620156 -0.3578363 -0.2878611 -0.1934192 0.2164908 0.2868085 0.3075350 0.3079816 0.3531710 0.3766785 0.3809205 0.4537097 0.4652386 0.4954961 0.5154883 0.5184856 0.5483187 0.6232969 0.6343519 0.7119976 0.7138367 0.8101924 0.8782547 0.8971223 0.9524515 0.9621342 0.9783954 0.9980360 1.0641176 1.0916839 1.1004580 1.1659390 1.1750934 1.1883426 1.1946761 1.2392444 1.2617387 1.2642839 1.3312140 1.3917180 1.4386368 1.4605434 1.5553104 1.6012778 1.6102079 1.6237228 1.6306299 1.7111660 1.7721152 1.8422660 1.8631373 1.9242094 1.9380317 1.9527215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.48000 7122 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850060 -3.3849098 -3.3800797 -3.3799840 -3.3767248 -3.3756639 -2.0032470 -2.0032380 -2.0032337 -2.0031429 -2.0031336 -2.0031111 -2.0022748 -2.0022609 -2.0021990 -2.0021619 -1.4606359 -0.4107892 -0.3604543 -0.3585760 -0.2885093 -0.1933818 0.2160095 0.2871253 0.3074695 0.3078763 0.3528642 0.3775000 0.3814095 0.4536972 0.4650375 0.4957804 0.5161197 0.5204602 0.5466625 0.6249962 0.6325717 0.7121684 0.7144272 0.8083168 0.8819610 0.8940892 0.9590153 0.9648960 0.9668459 0.9999375 1.0627554 1.0895778 1.1013301 1.1659572 1.1796666 1.1855966 1.1938056 1.2390636 1.2610583 1.2640968 1.3310556 1.3912828 1.4385415 1.4690181 1.5561746 1.5921337 1.6097863 1.6204298 1.6310694 1.7100525 1.7728394 1.8432721 1.8645140 1.9236943 1.9370019 1.9544104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.40000 0.50000 7123 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3854517 -3.3854512 -3.3796672 -3.3796670 -3.3761721 -3.3761718 -2.0033931 -2.0033884 -2.0031731 -2.0031621 -2.0029181 -2.0029144 -2.0023872 -2.0023738 -2.0021916 -2.0020738 -1.4517731 -0.4101858 -0.4020837 -0.3642560 -0.2117841 -0.2000427 0.1943594 0.1965404 0.3212281 0.3396500 0.3457491 0.3926412 0.3954470 0.4042841 0.4145718 0.4407924 0.4699409 0.4758865 0.4951463 0.5080004 0.5719771 0.5745863 0.8381802 0.8422061 0.8997038 0.9305064 0.9961596 1.0132755 1.1072318 1.1422893 1.1599268 1.1742425 1.1936535 1.1948152 1.2117392 1.2146904 1.2334389 1.2424430 1.3464103 1.3577939 1.4011151 1.4205837 1.5002442 1.5018735 1.6165549 1.6279291 1.6691684 1.6944000 1.7537697 1.7942225 1.8168055 1.8547932 1.8827089 1.9180160 1.9422439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.42000 0.50000 7124 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855398 -3.3854606 -3.3796594 -3.3795824 -3.3761799 -3.3761632 -2.0033960 -2.0033823 -2.0031666 -2.0031630 -2.0029078 -2.0028991 -2.0024030 -2.0023717 -2.0021903 -2.0020711 -1.4516368 -0.4089016 -0.4039119 -0.3639150 -0.2122315 -0.1986896 0.1930181 0.1946926 0.3209205 0.3410201 0.3448034 0.3931569 0.3975966 0.4042305 0.4141440 0.4420041 0.4699806 0.4770744 0.4924865 0.5016616 0.5695145 0.5730097 0.8383403 0.8473759 0.9000210 0.9219952 1.0064692 1.0211934 1.1025743 1.1441940 1.1664864 1.1795497 1.1903255 1.1972755 1.2076718 1.2154810 1.2264311 1.2379642 1.3521325 1.3690664 1.4055614 1.4136099 1.5043685 1.5147696 1.6125349 1.6410837 1.6629858 1.6884808 1.7626552 1.7907272 1.8087576 1.8500161 1.8757634 1.9169622 1.9518101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1965.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.44000 0.50000 7125 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854656 -3.3796557 -3.3795391 -3.3761839 -3.3761589 -2.0033880 -2.0033828 -2.0031671 -2.0031634 -2.0029097 -2.0029040 -2.0024023 -2.0023644 -2.0021925 -2.0020681 -1.4515682 -0.4075885 -0.4054896 -0.3637492 -0.2125033 -0.1979585 0.1923329 0.1937640 0.3207691 0.3422717 0.3437275 0.3933320 0.3984505 0.4045587 0.4139075 0.4432035 0.4689728 0.4785425 0.4923879 0.4968254 0.5678222 0.5726226 0.8380385 0.8520463 0.8973488 0.9184186 1.0147138 1.0238956 1.0981917 1.1469466 1.1716591 1.1831229 1.1865865 1.1992016 1.2038773 1.2158795 1.2218307 1.2360375 1.3538643 1.3816990 1.3965999 1.4157101 1.5087486 1.5205861 1.6083839 1.6459359 1.6624632 1.6868288 1.7705919 1.7890856 1.7992105 1.8465429 1.8716796 1.9156924 1.9673227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1214.968 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.90000 0.50000 7126 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848805 -3.3848714 -3.3801217 -3.3801122 -3.3767064 -3.3756807 -2.0032643 -2.0032470 -2.0032120 -2.0031526 -2.0031398 -2.0030827 -2.0023045 -2.0022700 -2.0021975 -2.0021732 -1.4603243 -0.4093594 -0.3684294 -0.3570548 -0.2819333 -0.1948381 0.2211210 0.2835358 0.3076870 0.3089924 0.3553985 0.3696340 0.3788805 0.4534696 0.4674595 0.4934081 0.5097521 0.5100416 0.5566114 0.6139357 0.6402096 0.7103151 0.7103561 0.8207958 0.8638446 0.9133001 0.9376899 0.9572989 0.9946127 1.0043855 1.0703808 1.0980975 1.1019677 1.1637897 1.1674913 1.1906881 1.1970853 1.2416133 1.2649597 1.2670498 1.3348517 1.3901119 1.4246411 1.4424689 1.5519737 1.6095851 1.6339120 1.6385195 1.6496267 1.7164051 1.7717846 1.8315042 1.8556735 1.9201702 1.9316996 1.9480628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.50000 7127 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849619 -3.3848656 -3.3801243 -3.3800294 -3.3767150 -3.3756726 -2.0032542 -2.0032403 -2.0032091 -2.0031432 -2.0031358 -2.0030952 -2.0022799 -2.0022620 -2.0021992 -2.0021676 -1.4604685 -0.4102843 -0.3649274 -0.3576478 -0.2841527 -0.1947311 0.2193275 0.2848727 0.3075148 0.3083489 0.3542045 0.3733535 0.3801629 0.4535887 0.4667553 0.4945299 0.5120783 0.5151364 0.5523379 0.6173416 0.6367536 0.7102315 0.7121270 0.8152861 0.8723222 0.9056300 0.9449444 0.9602624 0.9861365 1.0038075 1.0652382 1.0916935 1.1015801 1.1663857 1.1708710 1.1896583 1.1959370 1.2411071 1.2632254 1.2666967 1.3343584 1.3895387 1.4306990 1.4565033 1.5535307 1.6088266 1.6132262 1.6349533 1.6429128 1.7180085 1.7708100 1.8304966 1.8564130 1.9185570 1.9285708 1.9493668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1036.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.94000 0.50000 7128 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850054 -3.3848608 -3.3801278 -3.3799851 -3.3767196 -3.3756687 -2.0032547 -2.0032477 -2.0032100 -2.0031421 -2.0031298 -2.0030918 -2.0022829 -2.0022552 -2.0021963 -2.0021626 -1.4605413 -0.4107523 -0.3623144 -0.3587401 -0.2853213 -0.1946764 0.2184180 0.2855462 0.3074914 0.3079663 0.3535896 0.3750492 0.3810455 0.4536544 0.4663414 0.4951055 0.5131968 0.5185638 0.5493617 0.6199267 0.6339866 0.7104902 0.7130324 0.8119438 0.8786013 0.9005595 0.9528439 0.9631801 0.9723075 1.0078626 1.0614099 1.0878498 1.1026887 1.1660816 1.1773648 1.1865241 1.1945491 1.2411390 1.2620428 1.2670544 1.3339744 1.3886380 1.4307327 1.4721048 1.5550183 1.5946245 1.6105814 1.6279449 1.6445621 1.7183278 1.7720088 1.8297638 1.8578077 1.9177401 1.9261247 1.9526740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2608.724 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1956.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 684.255 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.174 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.54000 0.42000 0.52000 7129 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855610 -3.3854033 -3.3797143 -3.3795602 -3.3761881 -3.3761552 -2.0033858 -2.0033727 -2.0031700 -2.0031636 -2.0029111 -2.0029057 -2.0023907 -2.0023595 -2.0021900 -2.0020719 -1.4516912 -0.4084400 -0.4041532 -0.3640707 -0.2123549 -0.1988881 0.1937389 0.1949953 0.3209966 0.3413492 0.3445442 0.3929427 0.3965866 0.4047672 0.4141940 0.4408997 0.4679555 0.4780150 0.4958272 0.5037105 0.5683227 0.5752296 0.8381579 0.8466951 0.8957328 0.9276828 1.0022491 1.0159676 1.0993379 1.1515292 1.1680878 1.1806336 1.1887433 1.1985296 1.2072152 1.2152115 1.2253796 1.2403907 1.3493974 1.3717957 1.3978021 1.4187894 1.4962731 1.5089838 1.5978144 1.6437121 1.6674179 1.7008990 1.7679028 1.7897100 1.8125428 1.8542111 1.8773405 1.9049234 1.9572910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3462.953 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1833.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 716.473 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.810 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.44000 0.52000 7130 MATRIX SIZE 678 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855833 -3.3854059 -3.3797123 -3.3795380 -3.3761901 -3.3761528 -2.0033781 -2.0033722 -2.0031647 -2.0031621 -2.0029148 -2.0029001 -2.0023949 -2.0023512 -2.0021909 -2.0020633 -1.4516577 -0.4073449 -0.4053793 -0.3639925 -0.2125205 -0.1984920 0.1935611 0.1943534 0.3209109 0.3424682 0.3435592 0.3930373 0.3970116 0.4049864 0.4140478 0.4411927 0.4674169 0.4786238 0.4965156 0.5011390 0.5673917 0.5750379 0.8380189 0.8490560 0.8937514 0.9266692 1.0057655 1.0166888 1.0971560 1.1539788 1.1719110 1.1837642 1.1851962 1.2014585 1.2034382 1.2153190 1.2225028 1.2394451 1.3503177 1.3832257 1.3883730 1.4206233 1.4964112 1.5113093 1.5953551 1.6450011 1.6679280 1.7023606 1.7737993 1.7877584 1.8083491 1.8534708 1.8752312 1.9024410 1.9660595 1.9971094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.52000 7131 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848304 -3.3848172 -3.3801781 -3.3801647 -3.3766945 -3.3756923 -2.0032863 -2.0032499 -2.0032136 -2.0031699 -2.0031399 -2.0030876 -2.0023078 -2.0022831 -2.0022127 -2.0021768 -1.4601292 -0.4086201 -0.3723267 -0.3567718 -0.2777220 -0.1960780 0.2245633 0.2808597 0.3077830 0.3099170 0.3569809 0.3646417 0.3775770 0.4530325 0.4691714 0.4918858 0.5054874 0.5063906 0.5613809 0.6077312 0.6429507 0.7082910 0.7097870 0.8256817 0.8579141 0.9204497 0.9306138 0.9557261 0.9924160 1.0167779 1.0754323 1.1018387 1.1063935 1.1593659 1.1694690 1.1905731 1.1966932 1.2437635 1.2664572 1.2681771 1.3377093 1.3886325 1.4149000 1.4377176 1.5495285 1.6077475 1.6456094 1.6456735 1.6649883 1.7126489 1.7787318 1.8312982 1.8528453 1.9158216 1.9258905 1.9459620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.52000 7132 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849314 -3.3848118 -3.3801805 -3.3800624 -3.3767052 -3.3756817 -2.0032647 -2.0032446 -2.0032043 -2.0031513 -2.0031363 -2.0030851 -2.0022860 -2.0022607 -2.0021920 -2.0021668 -1.4603046 -0.4097633 -0.3683803 -0.3574067 -0.2801734 -0.1959953 0.2224807 0.2825366 0.3075525 0.3090339 0.3555122 0.3691388 0.3791063 0.4533636 0.4684060 0.4932925 0.5083373 0.5113144 0.5567426 0.6112979 0.6394510 0.7087385 0.7104543 0.8205409 0.8659098 0.9148530 0.9375378 0.9564253 0.9920451 1.0099328 1.0691139 1.0943132 1.1041770 1.1652292 1.1687844 1.1904302 1.1966992 1.2428496 1.2646711 1.2686079 1.3373916 1.3879287 1.4225726 1.4506898 1.5511292 1.6091391 1.6224518 1.6465981 1.6553749 1.7201767 1.7734138 1.8246991 1.8519869 1.9137696 1.9206024 1.9469474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.52000 7133 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849953 -3.3848035 -3.3801858 -3.3799971 -3.3767119 -3.3756753 -2.0032608 -2.0032334 -2.0032122 -2.0031454 -2.0031295 -2.0030950 -2.0022962 -2.0022673 -2.0021974 -2.0021738 -1.4604111 -0.4104614 -0.3650656 -0.3586306 -0.2817354 -0.1959437 0.2212059 0.2835753 0.3075544 0.3083613 0.3545938 0.3717096 0.3803055 0.4535943 0.4678062 0.4941450 0.5098674 0.5155666 0.5528033 0.6144856 0.6360179 0.7089288 0.7114477 0.8162187 0.8737577 0.9090671 0.9450953 0.9592809 0.9804371 1.0136359 1.0624081 1.0889337 1.1047694 1.1667465 1.1735174 1.1880470 1.1950901 1.2426730 1.2627285 1.2692677 1.3366569 1.3865833 1.4227696 1.4707410 1.5529136 1.6009235 1.6105572 1.6360809 1.6579088 1.7251468 1.7729956 1.8197934 1.8522403 1.9124148 1.9154887 1.9514930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.52000 7134 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3848007 -3.3801873 -3.3799747 -3.3767145 -3.3756732 -2.0032590 -2.0032296 -2.0032065 -2.0031429 -2.0031309 -2.0030805 -2.0022736 -2.0022496 -2.0021881 -2.0021639 -1.4604468 -0.4106961 -0.3633600 -0.3596198 -0.2822726 -0.1959261 0.2207773 0.2839241 0.3076860 0.3080035 0.3542865 0.3725193 0.3807781 0.4536786 0.4675811 0.4944434 0.5103841 0.5172937 0.5511607 0.6159184 0.6344505 0.7090921 0.7117847 0.8146012 0.8771564 0.9065263 0.9487268 0.9651556 0.9695809 1.0165593 1.0592318 1.0873068 1.1052137 1.1666284 1.1783472 1.1849478 1.1943623 1.2426021 1.2624148 1.2696287 1.3364314 1.3860521 1.4225732 1.4803445 1.5537621 1.5915387 1.6111365 1.6316421 1.6591494 1.7264741 1.7737928 1.8181665 1.8522394 1.9123050 1.9140352 1.9534537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.56000 0.42000 0.54000 7135 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855704 -3.3853348 -3.3797811 -3.3795501 -3.3761967 -3.3761478 -2.0033856 -2.0033833 -2.0031767 -2.0031686 -2.0029244 -2.0029160 -2.0023964 -2.0023604 -2.0021924 -2.0020804 -1.4517810 -0.4078406 -0.4043849 -0.3643244 -0.2125973 -0.1991738 0.1947698 0.1955700 0.3211403 0.3413987 0.3446105 0.3924741 0.3952492 0.4054148 0.4143103 0.4393761 0.4662547 0.4783303 0.5002654 0.5075777 0.5674373 0.5778560 0.8379894 0.8450246 0.8913743 0.9337642 0.9957411 1.0087202 1.0966536 1.1589915 1.1700186 1.1821110 1.1864693 1.2009064 1.2064357 1.2142110 1.2247329 1.2436448 1.3461209 1.3750668 1.3888766 1.4218422 1.4837498 1.5024246 1.5824932 1.6429495 1.6716135 1.7178512 1.7725058 1.7904524 1.8187266 1.8609101 1.8798578 1.8922932 1.9600401 1.9943801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.54000 7136 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847713 -3.3847537 -3.3802445 -3.3802260 -3.3766807 -3.3757051 -2.0032966 -2.0032517 -2.0032136 -2.0031812 -2.0031390 -2.0030874 -2.0023108 -2.0022859 -2.0022134 -2.0021757 -1.4599059 -0.4076506 -0.3765233 -0.3564478 -0.2734745 -0.1972117 0.2281397 0.2778641 0.3079896 0.3111097 0.3588177 0.3590394 0.3760021 0.4523864 0.4707512 0.4900987 0.5014568 0.5026384 0.5662946 0.6018203 0.6453852 0.7062882 0.7101824 0.8282952 0.8543765 0.9202087 0.9237858 0.9608651 0.9874533 1.0299125 1.0812867 1.1081253 1.1132092 1.1557055 1.1720372 1.1898911 1.1959483 1.2456564 1.2682196 1.2684514 1.3398645 1.3880046 1.4054062 1.4333298 1.5466089 1.6036399 1.6483587 1.6550163 1.6820743 1.7052279 1.7908846 1.8371109 1.8541303 1.9125773 1.9231979 1.9453794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 651.504 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.54000 7137 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848902 -3.3847473 -3.3802464 -3.3801053 -3.3766935 -3.3756930 -2.0032800 -2.0032366 -2.0032076 -2.0031747 -2.0031366 -2.0030843 -2.0023038 -2.0022709 -2.0022054 -2.0021724 -1.4601096 -0.4089971 -0.3722510 -0.3571188 -0.2760566 -0.1971716 0.2258576 0.2798569 0.3076792 0.3100188 0.3570749 0.3641580 0.3777603 0.4529631 0.4700676 0.4917775 0.5044359 0.5073717 0.5614080 0.6053692 0.6421463 0.7073741 0.7093429 0.8251171 0.8600922 0.9211022 0.9308485 0.9540705 0.9927510 1.0190666 1.0750862 1.0997772 1.1084920 1.1612218 1.1705665 1.1902441 1.1968363 1.2444595 1.2657119 1.2698292 1.3399997 1.3868275 1.4146839 1.4440424 1.5482362 1.6066188 1.6308604 1.6570028 1.6682421 1.7158964 1.7817156 1.8256462 1.8513331 1.9097447 1.9150640 1.9456237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.54000 7138 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849767 -3.3847381 -3.3802531 -3.3800181 -3.3767017 -3.3756850 -2.0032642 -2.0032321 -2.0031960 -2.0031589 -2.0031239 -2.0030977 -2.0022829 -2.0022706 -2.0022052 -2.0021697 -1.4602474 -0.4099171 -0.3684185 -0.3584110 -0.2778959 -0.1971422 0.2242948 0.2812387 0.3076309 0.3090976 0.3558699 0.3675340 0.3792293 0.4534251 0.4693650 0.4929255 0.5062766 0.5119291 0.5567506 0.6089021 0.6383699 0.7075857 0.7099393 0.8204893 0.8684915 0.9180404 0.9378543 0.9538077 0.9885685 1.0170112 1.0665610 1.0932117 1.1081057 1.1669278 1.1707006 1.1888738 1.1953548 1.2441522 1.2633956 1.2712401 1.3390850 1.3850625 1.4154269 1.4659371 1.5499906 1.6084037 1.6100289 1.6449891 1.6703129 1.7275085 1.7769523 1.8161258 1.8499113 1.9052902 1.9093501 1.9509309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.365 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.54000 7139 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850192 -3.3847330 -3.3802567 -3.3799747 -3.3767066 -3.3756801 -2.0032621 -2.0032354 -2.0032031 -2.0031465 -2.0031279 -2.0030933 -2.0022855 -2.0022632 -2.0021965 -2.0021665 -1.4603168 -0.4103833 -0.3655639 -0.3599501 -0.2788545 -0.1971267 0.2235027 0.2819523 0.3078615 0.3083751 0.3552533 0.3691624 0.3800983 0.4537002 0.4689283 0.4935058 0.5072156 0.5148301 0.5537199 0.6113937 0.6356056 0.7078088 0.7103963 0.8176119 0.8744203 0.9147770 0.9414441 0.9608656 0.9757736 1.0223513 1.0591498 1.0902887 1.1083668 1.1677299 1.1759915 1.1859218 1.1938916 1.2440433 1.2623653 1.2719781 1.3384216 1.3840867 1.4148217 1.4837639 1.5509704 1.5932951 1.6110866 1.6356514 1.6729809 1.7338762 1.7761904 1.8114445 1.8478206 1.9022720 1.9080532 1.9547395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.772 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.58000 0.42000 0.56000 7140 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855677 -3.3852554 -3.3798584 -3.3795523 -3.3762058 -3.3761402 -2.0033908 -2.0033905 -2.0031832 -2.0031720 -2.0029441 -2.0029198 -2.0023974 -2.0023730 -2.0021939 -2.0020886 -1.4519045 -0.4075722 -0.4041351 -0.3646708 -0.2129614 -0.1995425 0.1958941 0.1966212 0.3213716 0.3409961 0.3451019 0.3912858 0.3940534 0.4061109 0.4145474 0.4380316 0.4649725 0.4782332 0.5046195 0.5134291 0.5669894 0.5808441 0.8378661 0.8423661 0.8881425 0.9372762 0.9892445 1.0005300 1.0954639 1.1637239 1.1698285 1.1838162 1.1856093 1.2045045 1.2053746 1.2129921 1.2254053 1.2478076 1.3424309 1.3783327 1.3792046 1.4210368 1.4701586 1.4966689 1.5677272 1.6403353 1.6748229 1.7358917 1.7729092 1.7947794 1.8250223 1.8667311 1.8836083 1.8851755 1.9587819 1.9863379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.56000 7141 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847033 -3.3846805 -3.3803193 -3.3802962 -3.3766651 -3.3757195 -2.0033070 -2.0032319 -2.0032100 -2.0031963 -2.0031379 -2.0030839 -2.0023068 -2.0022875 -2.0022223 -2.0021753 -1.4596579 -0.4064714 -0.3809174 -0.3560876 -0.2692929 -0.1981999 0.2317279 0.2746009 0.3083203 0.3125308 0.3530407 0.3608903 0.3741755 0.4515028 0.4719473 0.4880601 0.4980144 0.4988117 0.5712828 0.5964391 0.6471837 0.7043827 0.7116208 0.8272182 0.8548857 0.9127331 0.9173054 0.9732390 0.9802788 1.0431293 1.0871442 1.1162913 1.1223188 1.1534333 1.1750964 1.1887152 1.1946598 1.2478886 1.2673642 1.2704856 1.3407773 1.3885628 1.3964553 1.4295810 1.5431381 1.5966150 1.6448437 1.6613758 1.7002614 1.7004320 1.8053599 1.8466458 1.8602751 1.9109197 1.9248350 1.9462626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.56000 7142 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848403 -3.3846749 -3.3803210 -3.3801581 -3.3766800 -3.3757058 -2.0033016 -2.0032392 -2.0032076 -2.0031927 -2.0031363 -2.0030854 -2.0023067 -2.0022774 -2.0022183 -2.0021726 -1.4598864 -0.4079962 -0.3764307 -0.3567891 -0.2719184 -0.1982208 0.2293497 0.2768807 0.3079060 0.3112624 0.3583630 0.3591031 0.3761413 0.4523441 0.4715414 0.4899998 0.5006362 0.5034981 0.5662168 0.5997603 0.6445070 0.7057388 0.7094595 0.8277403 0.8563060 0.9182778 0.9251949 0.9595959 0.9889257 1.0307319 1.0819526 1.1079645 1.1147490 1.1575198 1.1731065 1.1891615 1.1966143 1.2462964 1.2660895 1.2709644 1.3418041 1.3863613 1.4074550 1.4374462 1.5446127 1.6017257 1.6355207 1.6643670 1.6816561 1.7100540 1.7943104 1.8317619 1.8554830 1.9068830 1.9133019 1.9455699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.56000 7143 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849476 -3.3846635 -3.3803296 -3.3800496 -3.3766899 -3.3756959 -2.0032736 -2.0032337 -2.0032005 -2.0031704 -2.0031243 -2.0030977 -2.0022854 -2.0022735 -2.0022062 -2.0021696 -1.4600525 -0.4091242 -0.3722172 -0.3581244 -0.2739332 -0.1982323 0.2275909 0.2785925 0.3077695 0.3101377 0.3573859 0.3626333 0.3778455 0.4530809 0.4708796 0.4914345 0.5025745 0.5080690 0.5610286 0.6033893 0.6407319 0.7063089 0.7090111 0.8240000 0.8637543 0.9212939 0.9340016 0.9504645 0.9937313 1.0206661 1.0732253 1.1005937 1.1128614 1.1636896 1.1717887 1.1882126 1.1962775 1.2454958 1.2638549 1.2726401 1.3408826 1.3841371 1.4092006 1.4590235 1.5461641 1.6056603 1.6170574 1.6544844 1.6814290 1.7239984 1.7852182 1.8185786 1.8525436 1.8982428 1.9070275 1.9511776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.56000 7144 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850128 -3.3846572 -3.3803351 -3.3799846 -3.3766969 -3.3756906 -2.0032735 -2.0032419 -2.0032046 -2.0031604 -2.0031344 -2.0031039 -2.0022933 -2.0022729 -2.0022138 -2.0021727 -1.4601533 -0.4098152 -0.3686404 -0.3599007 -0.2752034 -0.1982379 0.2265141 0.2796560 0.3079356 0.3091792 0.3564799 0.3650262 0.3790417 0.4536072 0.4703004 0.4923099 0.5038107 0.5115869 0.5569068 0.6065510 0.6371702 0.7066393 0.7092093 0.8203543 0.8712681 0.9227260 0.9353676 0.9541632 0.9845210 1.0239673 1.0627018 1.0966418 1.1125093 1.1688362 1.1726352 1.1865473 1.1935647 1.2452659 1.2622190 1.2736985 1.3398153 1.3827296 1.4081782 1.4819824 1.5468704 1.5988646 1.6094185 1.6407326 1.6854825 1.7368316 1.7788307 1.8123057 1.8472689 1.8918240 1.9049561 1.9563256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.987 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.56000 7145 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850334 -3.3846545 -3.3803371 -3.3799623 -3.3766994 -3.3756884 -2.0032691 -2.0032435 -2.0032023 -2.0031581 -2.0031371 -2.0030893 -2.0022834 -2.0022765 -2.0022007 -2.0021703 -1.4601871 -0.4100479 -0.3668738 -0.3610540 -0.2756375 -0.1982393 0.2261532 0.2800228 0.3083270 0.3085201 0.3561729 0.3658147 0.3794788 0.4538055 0.4700721 0.4926110 0.5042382 0.5129657 0.5552901 0.6079036 0.6356317 0.7067822 0.7093428 0.8189659 0.8743858 0.9228855 0.9340124 0.9634858 0.9734549 1.0287757 1.0568206 1.0954972 1.1124641 1.1692746 1.1764981 1.1843781 1.1922631 1.2452211 1.2617309 1.2740058 1.3394380 1.3822394 1.4077997 1.4928635 1.5465863 1.5903931 1.6116779 1.6348167 1.6869086 1.7421996 1.7762366 1.8111718 1.8441302 1.8901679 1.9043805 1.9584028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.82000 0.58000 7146 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846264 -3.3845980 -3.3804031 -3.3803749 -3.3766471 -3.3757358 -2.0033016 -2.0032302 -2.0032108 -2.0031884 -2.0031330 -2.0030808 -2.0023066 -2.0022843 -2.0022209 -2.0021703 -1.4593890 -0.4051226 -0.3854015 -0.3556965 -0.2652701 -0.1990037 0.2351923 0.2711045 0.3087798 0.3141458 0.3469059 0.3631729 0.3721336 0.4503837 0.4724837 0.4857734 0.4949227 0.4954419 0.5762630 0.5918166 0.6481338 0.7026335 0.7139466 0.8236605 0.8585285 0.9022586 0.9112442 0.9715532 0.9891366 1.0550538 1.0936915 1.1257007 1.1325239 1.1536590 1.1785610 1.1870308 1.1933518 1.2503082 1.2658801 1.2725754 1.3400516 1.3883184 1.3907581 1.4265543 1.5389795 1.5857556 1.6365865 1.6647526 1.7002835 1.7199423 1.8191963 1.8576147 1.8712352 1.9114918 1.9321328 1.9487521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.58000 7147 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847813 -3.3845939 -3.3804043 -3.3802201 -3.3766640 -3.3757204 -2.0033079 -2.0032411 -2.0032101 -2.0031951 -2.0031360 -2.0030844 -2.0023096 -2.0022877 -2.0022219 -2.0021730 -1.4596385 -0.4067800 -0.3808178 -0.3564227 -0.2678626 -0.1991033 0.2328347 0.2736580 0.3082502 0.3127277 0.3525580 0.3609853 0.3742699 0.4514739 0.4725611 0.4879675 0.4972087 0.4998325 0.5710873 0.5946947 0.6462346 0.7039921 0.7107908 0.8272634 0.8558753 0.9100080 0.9184612 0.9709262 0.9836839 1.0431749 1.0889138 1.1180353 1.1230865 1.1547782 1.1759876 1.1873382 1.1962368 1.2482235 1.2655344 1.2722208 1.3421864 1.3866010 1.4012695 1.4314417 1.5401974 1.5938385 1.6348219 1.6679925 1.6914958 1.7123662 1.8079312 1.8414764 1.8637407 1.9061463 1.9162114 1.9470201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.58000 7148 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849086 -3.3845807 -3.3804146 -3.3800912 -3.3766766 -3.3757090 -2.0032965 -2.0032379 -2.0032027 -2.0031864 -2.0031306 -2.0030815 -2.0023066 -2.0022762 -2.0022218 -2.0021726 -1.4598296 -0.4080935 -0.3763439 -0.3577861 -0.2699629 -0.1991743 0.2309847 0.2756848 0.3079981 0.3114340 0.3569416 0.3593506 0.3761800 0.4524883 0.4721330 0.4896842 0.4989806 0.5042900 0.5655008 0.5981636 0.6427827 0.7047373 0.7092763 0.8259391 0.8604487 0.9151764 0.9296187 0.9572565 0.9932250 1.0282785 1.0811569 1.1104087 1.1191014 1.1599746 1.1743652 1.1864067 1.1970720 1.2469609 1.2637300 1.2738466 1.3415969 1.3839591 1.4044805 1.4509989 1.5414329 1.5998851 1.6223052 1.6637002 1.6891059 1.7203081 1.7962889 1.8254049 1.8599975 1.8951995 1.9069019 1.9522146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.58000 7149 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849954 -3.3845720 -3.3804224 -3.3800043 -3.3766848 -3.3757013 -2.0032783 -2.0032418 -2.0032129 -2.0031729 -2.0031349 -2.0031054 -2.0022947 -2.0022901 -2.0022208 -2.0021735 -1.4599588 -0.4089966 -0.3722757 -0.3596775 -0.2714448 -0.1992198 0.2297182 0.2770942 0.3080626 0.3102774 0.3578877 0.3602707 0.3776517 0.4533330 0.4715490 0.4908519 0.5003289 0.5080285 0.5605501 0.6016420 0.6388109 0.7053438 0.7087682 0.8222618 0.8683922 0.9198589 0.9393468 0.9484913 0.9929937 1.0230088 1.0695182 1.1056280 1.1179434 1.1664594 1.1731061 1.1853303 1.1948658 1.2464001 1.2617339 1.2750881 1.3401634 1.3822310 1.4031672 1.4763012 1.5417493 1.6039984 1.6074123 1.6476090 1.6961445 1.7340161 1.7844691 1.8179672 1.8531149 1.8838744 1.9038515 1.9583702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.242 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.58000 7150 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850385 -3.3845673 -3.3804259 -3.3799608 -3.3766898 -3.3756972 -2.0032801 -2.0032458 -2.0032032 -2.0031633 -2.0031399 -2.0030941 -2.0022879 -2.0022827 -2.0022082 -2.0021716 -1.4600240 -0.4094557 -0.3692856 -0.3615468 -0.2722115 -0.1992416 0.2290771 0.2778219 0.3084188 0.3093556 0.3573441 0.3617407 0.3784654 0.4538284 0.4711457 0.4914527 0.5010512 0.5102844 0.5575395 0.6040275 0.6360031 0.7057624 0.7086589 0.8198057 0.8739821 0.9245086 0.9340526 0.9589044 0.9794428 1.0307164 1.0582174 1.1037910 1.1174346 1.1710348 1.1740750 1.1844731 1.1916021 1.2463369 1.2608967 1.2760445 1.3392982 1.3813861 1.4021913 1.4963298 1.5401961 1.5928908 1.6108193 1.6356875 1.6996243 1.7463610 1.7748034 1.8187627 1.8444217 1.8793256 1.9026461 1.9624539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.60000 7151 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845421 -3.3845083 -3.3804944 -3.3804616 -3.3766270 -3.3757539 -2.0032988 -2.0032298 -2.0032089 -2.0031724 -2.0031279 -2.0030603 -2.0023070 -2.0022637 -2.0022113 -2.0021626 -1.4591033 -0.4036990 -0.3898255 -0.3552808 -0.2614905 -0.1995868 0.2383825 0.2673832 0.3093734 0.3159072 0.3409428 0.3655678 0.3699942 0.4490528 0.4721802 0.4832560 0.4909697 0.4938189 0.5811573 0.5881759 0.6481706 0.7011008 0.7166905 0.8198428 0.8633643 0.8911541 0.9056551 0.9618713 1.0065300 1.0635431 1.1027169 1.1356839 1.1410026 1.1578751 1.1815978 1.1853745 1.1929497 1.2523221 1.2631571 1.2746732 1.3374964 1.3809439 1.3946776 1.4243734 1.5339089 1.5701453 1.6272355 1.6657382 1.7036295 1.7404924 1.8300071 1.8680333 1.8862746 1.9152385 1.9449434 1.9531521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.60000 7152 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847130 -3.3845046 -3.3804957 -3.3802904 -3.3766459 -3.3757374 -2.0033046 -2.0032406 -2.0032104 -2.0031877 -2.0031325 -2.0030805 -2.0023105 -2.0022805 -2.0022273 -2.0021717 -1.4593697 -0.4053860 -0.3853073 -0.3560249 -0.2639828 -0.1997806 0.2361768 0.2702222 0.3087189 0.3143772 0.3464511 0.3632560 0.3721834 0.4503479 0.4728517 0.4856928 0.4940417 0.4967758 0.5759284 0.5904123 0.6471399 0.7023104 0.7130439 0.8244430 0.8582509 0.8997166 0.9120015 0.9707160 0.9913953 1.0547766 1.0962913 1.1287860 1.1330783 1.1543615 1.1794548 1.1849585 1.1957025 1.2503072 1.2638034 1.2738570 1.3409282 1.3866827 1.3973564 1.4264846 1.5349292 1.5825563 1.6293673 1.6685164 1.6961293 1.7266660 1.8199663 1.8541845 1.8739444 1.9082724 1.9250675 1.9502725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.60000 7153 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848607 -3.3844901 -3.3805081 -3.3801419 -3.3766606 -3.3757237 -2.0033032 -2.0032419 -2.0032039 -2.0031888 -2.0031326 -2.0030864 -2.0023118 -2.0022752 -2.0022243 -2.0021708 -1.4595819 -0.4068436 -0.3806940 -0.3574063 -0.2660887 -0.1999297 0.2343516 0.2725619 0.3083372 0.3129424 0.3511273 0.3612972 0.3742590 0.4516189 0.4728512 0.4876808 0.4957033 0.5008321 0.5700391 0.5934689 0.6442526 0.7029243 0.7107742 0.8258794 0.8590305 0.9062533 0.9226999 0.9685120 0.9902750 1.0389298 1.0893370 1.1218628 1.1268282 1.1570807 1.1773368 1.1838493 1.1978599 1.2485772 1.2626239 1.2748295 1.3406672 1.3848563 1.4013035 1.4426035 1.5355618 1.5916051 1.6238820 1.6715697 1.6901198 1.7249618 1.8073623 1.8359027 1.8684208 1.8981908 1.9104871 1.9544271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1219.757 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.06000 0.86000 0.60000 7154 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849684 -3.3844788 -3.3805173 -3.3800341 -3.3766713 -3.3757139 -2.0032997 -2.0032420 -2.0032032 -2.0031858 -2.0031355 -2.0031007 -2.0022967 -2.0022794 -2.0022299 -2.0021688 -1.4597362 -0.4079381 -0.3762922 -0.3593582 -0.2676922 -0.2000339 0.2330036 0.2743126 0.3082734 0.3116179 0.3546731 0.3598272 0.3759662 0.4527856 0.4724464 0.4891450 0.4969562 0.5045448 0.5644657 0.5969189 0.6402137 0.7036532 0.7095350 0.8230064 0.8660599 0.9116054 0.9356517 0.9567742 0.9976713 1.0245762 1.0781552 1.1161806 1.1248367 1.1626373 1.1758610 1.1830664 1.1965125 1.2477142 1.2609591 1.2763794 1.3391609 1.3829352 1.3998757 1.4681331 1.5357002 1.5988619 1.6126330 1.6558066 1.7020242 1.7315433 1.7924132 1.8261465 1.8623732 1.8824801 1.9053162 1.9608440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.60000 7155 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850330 -3.3844718 -3.3805229 -3.3799693 -3.3766786 -3.3757078 -2.0032933 -2.0032466 -2.0032085 -2.0031844 -2.0031444 -2.0031019 -2.0022954 -2.0022754 -2.0022263 -2.0021734 -1.4598299 -0.4086127 -0.3725470 -0.3615781 -0.2686963 -0.2000949 0.2321805 0.2754014 0.3085269 0.3104859 0.3569055 0.3588781 0.3770990 0.4536463 0.4719851 0.4900435 0.4977872 0.5072400 0.5603523 0.5999277 0.6364899 0.7044724 0.7088530 0.8198546 0.8732923 0.9159218 0.9458580 0.9515288 0.9888922 1.0278782 1.0643560 1.1139193 1.1235612 1.1688055 1.1748784 1.1830060 1.1928208 1.2472956 1.2598273 1.2774605 1.3378882 1.3816933 1.3982368 1.4932879 1.5337074 1.5984345 1.6075524 1.6398082 1.7100149 1.7439406 1.7778784 1.8265835 1.8523864 1.8716992 1.9030718 1.9666084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.60000 7156 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850554 -3.3844697 -3.3805243 -3.3799465 -3.3766803 -3.3757059 -2.0032834 -2.0032462 -2.0031931 -2.0031620 -2.0031449 -2.0030946 -2.0022900 -2.0022667 -2.0022035 -2.0021680 -1.4598613 -0.4088401 -0.3707573 -0.3628499 -0.2690381 -0.2001149 0.2319041 0.2757689 0.3088270 0.3098835 0.3577497 0.3584715 0.3774986 0.4539724 0.4717869 0.4903583 0.4980868 0.5082548 0.5588094 0.6011911 0.6349194 0.7048737 0.7085899 0.8186255 0.8762572 0.9179009 0.9423429 0.9628249 0.9765448 1.0356914 1.0552735 1.1134382 1.1230620 1.1718960 1.1746960 1.1841793 1.1898381 1.2474262 1.2596043 1.2781687 1.3374961 1.3812985 1.3976733 1.5067369 1.5303377 1.5926438 1.6118889 1.6318882 1.7122624 1.7528797 1.7692234 1.8319337 1.8431442 1.8692428 1.9023866 1.9689885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.62000 7157 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844501 -3.3844109 -3.3805950 -3.3805564 -3.3766055 -3.3757754 -2.0033035 -2.0032313 -2.0032125 -2.0031683 -2.0031325 -2.0030587 -2.0023082 -2.0022670 -2.0022338 -2.0021653 -1.4588052 -0.4025205 -0.3938244 -0.3548468 -0.2580284 -0.1999210 0.2411481 0.2634201 0.3101034 0.3177788 0.3354994 0.3665623 0.3692725 0.4475546 0.4710842 0.4805153 0.4869560 0.4929136 0.5857185 0.5858879 0.6473487 0.6998434 0.7191252 0.8171750 0.8677220 0.8813224 0.9005609 0.9517218 1.0243151 1.0675177 1.1155177 1.1456392 1.1461108 1.1643459 1.1808176 1.1867816 1.1958836 1.2531355 1.2597567 1.2768194 1.3332957 1.3743980 1.3995554 1.4233154 1.5279052 1.5503697 1.6189083 1.6652099 1.7084709 1.7618526 1.8373178 1.8758617 1.9039892 1.9233844 1.9594935 1.9620803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1519.343 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 707.419 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.62000 7158 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846360 -3.3844075 -3.3805950 -3.3803693 -3.3766261 -3.3757553 -2.0032987 -2.0032336 -2.0032072 -2.0031773 -2.0031313 -2.0030600 -2.0023082 -2.0022822 -2.0022233 -2.0021662 -1.4590841 -0.4038998 -0.3897577 -0.3556022 -0.2603627 -0.2002195 0.2392233 0.2665810 0.3093269 0.3161719 0.3405234 0.3656563 0.3699798 0.4489950 0.4722911 0.4831854 0.4905728 0.4949147 0.5805731 0.5872209 0.6471819 0.7007810 0.7157107 0.8212088 0.8616189 0.8890625 0.9065112 0.9617863 1.0081645 1.0636206 1.1055246 1.1389204 1.1426715 1.1575737 1.1816835 1.1837922 1.1956686 1.2519792 1.2611944 1.2755826 1.3378460 1.3843363 1.3977183 1.4230450 1.5283149 1.5674521 1.6219105 1.6674048 1.7009127 1.7454395 1.8287731 1.8679868 1.8850592 1.9143294 1.9389091 1.9565169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.62000 7159 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848033 -3.3843909 -3.3806093 -3.3802020 -3.3766428 -3.3757400 -2.0033062 -2.0032428 -2.0032061 -2.0031833 -2.0031312 -2.0030850 -2.0023133 -2.0022758 -2.0022240 -2.0021692 -1.4593134 -0.4054094 -0.3851626 -0.3569922 -0.2624036 -0.2004625 0.2375505 0.2692567 0.3087995 0.3146304 0.3451089 0.3635447 0.3721145 0.4504622 0.4727884 0.4854331 0.4926945 0.4980158 0.5744970 0.5895936 0.6449975 0.7010243 0.7131920 0.8243774 0.8589273 0.8966088 0.9164368 0.9709559 0.9960333 1.0501673 1.0976613 1.1337841 1.1357189 1.1561707 1.1797220 1.1818680 1.1983668 1.2503490 1.2608928 1.2759879 1.3380142 1.3867802 1.3995500 1.4346686 1.5283209 1.5808133 1.6220302 1.6749675 1.6900404 1.7375842 1.8169589 1.8493405 1.8750654 1.9058445 1.9211792 1.9582590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.870 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.62000 7160 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849311 -3.3843778 -3.3806204 -3.3800740 -3.3766557 -3.3757281 -2.0033052 -2.0032438 -2.0032023 -2.0031880 -2.0031344 -2.0030979 -2.0023182 -2.0022818 -2.0022301 -2.0021715 -1.4594890 -0.4066580 -0.3805645 -0.3589756 -0.2640473 -0.2006437 0.2362399 0.2713570 0.3085872 0.3131663 0.3489178 0.3617863 0.3740143 0.4519130 0.4727265 0.4871876 0.4938725 0.5014397 0.5684871 0.5926623 0.6411538 0.7016222 0.7114743 0.8227108 0.8639511 0.9030523 0.9286018 0.9687479 0.9975562 1.0321597 1.0874591 1.1268233 1.1335767 1.1594101 1.1779810 1.1809855 1.1982260 1.2490552 1.2596396 1.2773239 1.3365866 1.3850958 1.3979386 1.4587314 1.5284571 1.5909036 1.6162686 1.6648074 1.6991610 1.7370184 1.8008204 1.8358710 1.8672713 1.8926110 1.9110161 1.9636974 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.040 218.614 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.62000 7161 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850175 -3.3843686 -3.3806278 -3.3799868 -3.3766642 -3.3757202 -2.0032874 -2.0032435 -2.0031983 -2.0031857 -2.0031351 -2.0030973 -2.0022869 -2.0022750 -2.0022256 -2.0021636 -1.4596078 -0.4075290 -0.3763411 -0.3613691 -0.2652008 -0.2007627 0.2353471 0.2728098 0.3087066 0.3118496 0.3516710 0.3605283 0.3754210 0.4531650 0.4723685 0.4883932 0.4946417 0.5042639 0.5635463 0.5958510 0.6368549 0.7026893 0.7102617 0.8191403 0.8718748 0.9081299 0.9429068 0.9597785 0.9982972 1.0240638 1.0732173 1.1243209 1.1314939 1.1645913 1.1772581 1.1811649 1.1953443 1.2485946 1.2585131 1.2788809 1.3351474 1.3834239 1.3957948 1.4853351 1.5274938 1.5994110 1.6073307 1.6470151 1.7146773 1.7420613 1.7837994 1.8326769 1.8600877 1.8762446 1.9066003 1.9704773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.62000 7162 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850610 -3.3843640 -3.3806316 -3.3799438 -3.3766699 -3.3757162 -2.0032956 -2.0032494 -2.0032037 -2.0031848 -2.0031617 -2.0030911 -2.0022943 -2.0022745 -2.0022293 -2.0021715 -1.4596677 -0.4079744 -0.3732778 -0.3634930 -0.2657957 -0.2008217 0.2348955 0.2735535 0.3090419 0.3108857 0.3531345 0.3598402 0.3761704 0.4539126 0.4720526 0.4890056 0.4950402 0.5058821 0.5607071 0.5980571 0.6338906 0.7036578 0.7094604 0.8168027 0.8772811 0.9111098 0.9536464 0.9586054 0.9827366 1.0346666 1.0584061 1.1240642 1.1296989 1.1682148 1.1772527 1.1831183 1.1903615 1.2483091 1.2577629 1.2795593 1.3342374 1.3823931 1.3946280 1.5078610 1.5225580 1.5966987 1.6099457 1.6323820 1.7221581 1.7518696 1.7697448 1.8385678 1.8508306 1.8648251 1.9044262 1.9752822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.64000 7163 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843508 -3.3843056 -3.3807044 -3.3806598 -3.3765824 -3.3757972 -2.0033286 -2.0032339 -2.0032194 -2.0031770 -2.0031354 -2.0030658 -2.0023234 -2.0022816 -2.0022424 -2.0021704 -1.4584994 -0.4028702 -0.3960785 -0.3544015 -0.2549416 -0.1999905 0.2433630 0.2591728 0.3109802 0.3197171 0.3309336 0.3643433 0.3718035 0.4459664 0.4694606 0.4775701 0.4828802 0.4922937 0.5846056 0.5903725 0.6457674 0.6989051 0.7204744 0.8163400 0.8661330 0.8787779 0.8959485 0.9415146 1.0410501 1.0690134 1.1311018 1.1494663 1.1547615 1.1675728 1.1781046 1.1898278 1.2058269 1.2520115 1.2570498 1.2789036 1.3279917 1.3688605 1.4044045 1.4241727 1.5210793 1.5277796 1.6118286 1.6640316 1.7139751 1.7838085 1.8423514 1.8799020 1.9226777 1.9357444 1.9687972 1.9810694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 621.671 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.02000 0.78000 0.64000 7164 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845508 -3.3843034 -3.3807027 -3.3804569 -3.3766045 -3.3757762 -2.0033045 -2.0032374 -2.0032112 -2.0031710 -2.0031330 -2.0030657 -2.0023184 -2.0022756 -2.0022365 -2.0021663 -1.4587862 -0.4026069 -0.3938375 -0.3551610 -0.2570735 -0.2003955 0.2418259 0.2627111 0.3100702 0.3180729 0.3351264 0.3666593 0.3692058 0.4474632 0.4709925 0.4804530 0.4867833 0.4939718 0.5837003 0.5865557 0.6464235 0.6994553 0.7180633 0.8189863 0.8639709 0.8800259 0.9020982 0.9517926 1.0258470 1.0685783 1.1177009 1.1456473 1.1517525 1.1635334 1.1808776 1.1863026 1.1979103 1.2523859 1.2580012 1.2774153 1.3333395 1.3799924 1.4008910 1.4216426 1.5199951 1.5495637 1.6145326 1.6657536 1.7064139 1.7657999 1.8347017 1.8783599 1.8986924 1.9248556 1.9530973 1.9686553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.64000 7165 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847369 -3.3842846 -3.3807178 -3.3802711 -3.3766232 -3.3757581 -2.0033047 -2.0032433 -2.0032119 -2.0031837 -2.0031319 -2.0030676 -2.0023150 -2.0022835 -2.0022277 -2.0021649 -1.4590281 -0.4038692 -0.3896139 -0.3565513 -0.2589889 -0.2007427 0.2404266 0.2657736 0.3093913 0.3164573 0.3392730 0.3659530 0.3698301 0.4490413 0.4718961 0.4829546 0.4895839 0.4961728 0.5785407 0.5870084 0.6449986 0.6991219 0.7160012 0.8226438 0.8587576 0.8874609 0.9117125 0.9636746 1.0113207 1.0600377 1.1066129 1.1415553 1.1475065 1.1585965 1.1780904 1.1842277 1.1990692 1.2517949 1.2583138 1.2772630 1.3340045 1.3885984 1.3992336 1.4281005 1.5194503 1.5676124 1.6177543 1.6726076 1.6948408 1.7538359 1.8243131 1.8641615 1.8813772 1.9156012 1.9372477 1.9652989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.64000 7166 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848847 -3.3842693 -3.3807310 -3.3801230 -3.3766381 -3.3757442 -2.0033083 -2.0032441 -2.0032044 -2.0031819 -2.0031327 -2.0030836 -2.0023133 -2.0022771 -2.0022240 -2.0021677 -1.4592208 -0.4051893 -0.3849799 -0.3585466 -0.2606005 -0.2010169 0.2392792 0.2682580 0.3090148 0.3148851 0.3430209 0.3640040 0.3718315 0.4507000 0.4722114 0.4849915 0.4910522 0.4989850 0.5723968 0.5892155 0.6415306 0.6993523 0.7142579 0.8219574 0.8612891 0.8951147 0.9228446 0.9731895 1.0022100 1.0428642 1.0968844 1.1359698 1.1441429 1.1583953 1.1759373 1.1831742 1.1997546 1.2505883 1.2577568 1.2782589 1.3328249 1.3885443 1.3971051 1.4490843 1.5198984 1.5812831 1.6171794 1.6736565 1.6922137 1.7484137 1.8093973 1.8451503 1.8727923 1.9059378 1.9239106 1.9675016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.64000 7167 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849920 -3.3842578 -3.3807405 -3.3800158 -3.3766489 -3.3757343 -2.0033096 -2.0032449 -2.0032048 -2.0031879 -2.0031363 -2.0031000 -2.0023188 -2.0022903 -2.0022315 -2.0021728 -1.4593610 -0.4062229 -0.3804676 -0.3610294 -0.2618231 -0.2012123 0.2384396 0.2700938 0.3089754 0.3134137 0.3460345 0.3624530 0.3734694 0.4522994 0.4720742 0.4864932 0.4917537 0.5016823 0.5669099 0.5921008 0.6369405 0.7004359 0.7127872 0.8179746 0.8689813 0.9019012 0.9358028 0.9720134 1.0040763 1.0253937 1.0831955 1.1331582 1.1417223 1.1610028 1.1755273 1.1825122 1.1975140 1.2499597 1.2566282 1.2797059 1.3311822 1.3864552 1.3944284 1.4747654 1.5207446 1.5925835 1.6118788 1.6558423 1.7099207 1.7476516 1.7909118 1.8359407 1.8650614 1.8924648 1.9146463 1.9736299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.64000 7168 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850574 -3.3842514 -3.3807461 -3.3799503 -3.3766564 -3.3757283 -2.0032919 -2.0032498 -2.0031987 -2.0031881 -2.0031602 -2.0030883 -2.0022861 -2.0022768 -2.0022294 -2.0021649 -1.4594462 -0.4068689 -0.3766228 -0.3636079 -0.2625866 -0.2013286 0.2379300 0.2712228 0.3092249 0.3121975 0.3480074 0.3614595 0.3745255 0.4535250 0.4717536 0.4874248 0.4920934 0.5035931 0.5630798 0.5947706 0.6328569 0.7018408 0.7115622 0.8144939 0.8759035 0.9066922 0.9511022 0.9662806 0.9932961 1.0291929 1.0667532 1.1335521 1.1387885 1.1635762 1.1782007 1.1825386 1.1929779 1.2494116 1.2558409 1.2808693 1.3300898 1.3845565 1.3929660 1.4969748 1.5214993 1.6015233 1.6058602 1.6379661 1.7258100 1.7502714 1.7744098 1.8353090 1.8604619 1.8765464 1.9098759 1.9805227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.407 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.64000 7169 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850800 -3.3842493 -3.3807483 -3.3799294 -3.3766589 -3.3757265 -2.0033116 -2.0032510 -2.0032113 -2.0031878 -2.0031793 -2.0030929 -2.0023021 -2.0022806 -2.0022374 -2.0021727 -1.4594747 -0.4070879 -0.3748289 -0.3649729 -0.2628465 -0.2013674 0.2377591 0.2716009 0.3094452 0.3116438 0.3486966 0.3611050 0.3748885 0.4539951 0.4715881 0.4877277 0.4921973 0.5042847 0.5616954 0.5959170 0.6311663 0.7025400 0.7110029 0.8131955 0.8785996 0.9084221 0.9617403 0.9659095 0.9791261 1.0400578 1.0544765 1.1350241 1.1363869 1.1643189 1.1803466 1.1840500 1.1884170 1.2492286 1.2554120 1.2808359 1.3295378 1.3838244 1.3924582 1.5064992 1.5216652 1.5989521 1.6116810 1.6273035 1.7317403 1.7544966 1.7651925 1.8372346 1.8602311 1.8664952 1.9081833 1.9837396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.74000 0.66000 7170 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842439 -3.3841933 -3.3808191 -3.3807690 -3.3765576 -3.3758205 -2.0033293 -2.0032347 -2.0032276 -2.0031729 -2.0031386 -2.0030565 -2.0023220 -2.0022603 -2.0022313 -2.0021676 -1.4581907 -0.4058335 -0.3954743 -0.3539512 -0.2522652 -0.1998012 0.2449568 0.2545969 0.3119997 0.3216684 0.3275639 0.3616329 0.3749081 0.4443645 0.4675478 0.4744704 0.4787473 0.4915645 0.5849218 0.5945376 0.6435301 0.6983066 0.7202029 0.8172223 0.8595559 0.8834993 0.8917922 0.9316304 1.0523070 1.0736493 1.1475865 1.1521274 1.1616754 1.1680592 1.1766695 1.1933645 1.2214125 1.2481294 1.2567643 1.2813155 1.3222434 1.3643392 1.4081736 1.4283371 1.5035608 1.5139993 1.6056538 1.6630128 1.7198712 1.8065766 1.8467857 1.8809623 1.9404305 1.9498470 1.9822876 1.9990113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.66000 7171 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844578 -3.3841919 -3.3808167 -3.3805526 -3.3765811 -3.3757980 -2.0033158 -2.0032347 -2.0032165 -2.0031678 -2.0031291 -2.0030593 -2.0023182 -2.0022640 -2.0022319 -2.0021664 -1.4584805 -0.4027452 -0.3962716 -0.3547081 -0.2541670 -0.2003003 0.2438639 0.2585674 0.3109560 0.3200375 0.3306209 0.3643500 0.3717970 0.4458320 0.4692360 0.4775297 0.4828449 0.4933225 0.5835730 0.5902351 0.6449751 0.6983659 0.7193470 0.8184828 0.8618694 0.8762184 0.8990496 0.9416325 1.0426862 1.0709968 1.1323036 1.1488680 1.1613957 1.1664166 1.1809348 1.1894627 1.2064546 1.2506017 1.2562127 1.2795580 1.3279698 1.3753894 1.4041055 1.4234019 1.5086570 1.5315415 1.6080021 1.6641079 1.7121657 1.7873091 1.8392670 1.8834485 1.9151158 1.9384675 1.9660640 1.9866807 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.66000 7172 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846619 -3.3841718 -3.3808337 -3.3803491 -3.3766018 -3.3757790 -2.0033129 -2.0032456 -2.0032124 -2.0031777 -2.0031352 -2.0030693 -2.0023242 -2.0022789 -2.0022349 -2.0021660 -1.4587304 -0.4024815 -0.3937425 -0.3560905 -0.2559105 -0.2007526 0.2428286 0.2620849 0.3101156 0.3183860 0.3339809 0.3667862 0.3691625 0.4474102 0.4703573 0.4802568 0.4861803 0.4951311 0.5810297 0.5869635 0.6443284 0.6972700 0.7184851 0.8218262 0.8570660 0.8801553 0.9087840 0.9540801 1.0285616 1.0671237 1.1170788 1.1454681 1.1597051 1.1629694 1.1785389 1.1867007 1.2013445 1.2515076 1.2558409 1.2786871 1.3290781 1.3887612 1.4004423 1.4243488 1.5085124 1.5529424 1.6123359 1.6689802 1.7015043 1.7718958 1.8295459 1.8791623 1.8883251 1.9280397 1.9522474 1.9785367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.66000 7173 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848289 -3.3841542 -3.3808481 -3.3801813 -3.3766186 -3.3757633 -2.0033096 -2.0032455 -2.0032079 -2.0031749 -2.0031334 -2.0030696 -2.0023222 -2.0022655 -2.0022385 -2.0021660 -1.4589360 -0.4036043 -0.3894036 -0.3580839 -0.2574285 -0.2011293 0.2419577 0.2650201 0.3095647 0.3167371 0.3373181 0.3664183 0.3694779 0.4491634 0.4709465 0.4825666 0.4882315 0.4973264 0.5757934 0.5871130 0.6413559 0.6969216 0.7173262 0.8215647 0.8573930 0.8882528 0.9191353 0.9676041 1.0158726 1.0537456 1.1061652 1.1416426 1.1553625 1.1613949 1.1737306 1.1862440 1.2011720 1.2513951 1.2553885 1.2791162 1.3282537 1.3925749 1.3969906 1.4401765 1.5099004 1.5701024 1.6155655 1.6781277 1.6891573 1.7623106 1.8167862 1.8546673 1.8811562 1.9187137 1.9408637 1.9742036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 654.317 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.66000 7174 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849566 -3.3841406 -3.3808593 -3.3800536 -3.3766318 -3.3757501 -2.0033118 -2.0032462 -2.0032017 -2.0031770 -2.0031454 -2.0030908 -2.0023172 -2.0022708 -2.0022370 -2.0021682 -1.4590935 -0.4047259 -0.3847834 -0.3606087 -0.2586477 -0.2014163 0.2412953 0.2672887 0.3093486 0.3151428 0.3402887 0.3646271 0.3712795 0.4510158 0.4710424 0.4843680 0.4891219 0.4996959 0.5701906 0.5890575 0.6366986 0.6977980 0.7160382 0.8168532 0.8643876 0.8970565 0.9304906 0.9776398 1.0093701 1.0342509 1.0935591 1.1395592 1.1526185 1.1604908 1.1721159 1.1858438 1.1999011 1.2508772 1.2544765 1.2803815 1.3266144 1.3899223 1.3944317 1.4636872 1.5130094 1.5839267 1.6146690 1.6659227 1.7008540 1.7577168 1.7991623 1.8371568 1.8750186 1.9083273 1.9292210 1.9764257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.84000 0.66000 7175 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850435 -3.3841316 -3.3808670 -3.3799671 -3.3766407 -3.3757422 -2.0033055 -2.0032463 -2.0032009 -2.0031803 -2.0031562 -2.0030827 -2.0022901 -2.0022664 -2.0022324 -2.0021628 -1.4592001 -0.4055416 -0.3804770 -0.3634219 -0.2595021 -0.2016078 0.2408558 0.2688342 0.3094549 0.3137318 0.3425388 0.3633202 0.3726062 0.4526949 0.4707763 0.4856074 0.4893927 0.5016675 0.5657170 0.5916039 0.6317860 0.6994114 0.7147365 0.8119865 0.8719626 0.9047702 0.9440875 0.9780087 1.0049066 1.0243698 1.0770107 1.1405781 1.1500693 1.1597638 1.1751245 1.1855876 1.1958076 1.2506645 1.2536676 1.2818073 1.3253150 1.3865345 1.3932242 1.4837433 1.5193860 1.5962787 1.6098406 1.6466921 1.7201140 1.7556170 1.7805293 1.8299676 1.8709425 1.8947639 1.9198451 1.9836226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 791.890 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.66000 7176 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850881 -3.3841276 -3.3808710 -3.3799238 -3.3766457 -3.3757383 -2.0033117 -2.0032506 -2.0032022 -2.0031894 -2.0031776 -2.0030890 -2.0023002 -2.0022651 -2.0022313 -2.0021693 -1.4592539 -0.4059642 -0.3773808 -0.3657488 -0.2599424 -0.2017034 0.2406369 0.2696147 0.3097162 0.3127829 0.3437571 0.3626267 0.3732979 0.4537448 0.4704732 0.4862371 0.4894323 0.5027743 0.5632381 0.5935199 0.6284942 0.7007473 0.7137692 0.8091869 0.8764749 0.9092239 0.9597280 0.9755065 0.9861711 1.0372148 1.0595319 1.1430058 1.1468235 1.1592518 1.1809866 1.1850591 1.1902179 1.2503257 1.2530938 1.2821634 1.3245436 1.3845687 1.3926877 1.4932513 1.5278701 1.6038960 1.6083611 1.6295634 1.7355774 1.7533953 1.7674936 1.8286501 1.8715809 1.8804939 1.9152426 1.9906150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.68000 7177 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841304 -3.3840749 -3.3809407 -3.3808854 -3.3765313 -3.3758449 -2.0033157 -2.0032320 -2.0032294 -2.0031629 -2.0031449 -2.0030497 -2.0023247 -2.0022661 -2.0022314 -2.0021434 -1.4578840 -0.4097324 -0.3936719 -0.3535038 -0.2500043 -0.1993887 0.2459442 0.2496748 0.3131632 0.3234234 0.3257111 0.3587772 0.3782370 0.4428166 0.4654946 0.4712427 0.4745511 0.4904818 0.5866319 0.5983211 0.6407063 0.6980281 0.7182711 0.8185269 0.8552817 0.8879921 0.8897093 0.9224346 1.0535849 1.0863707 1.1514435 1.1621117 1.1629595 1.1721149 1.1793031 1.1966592 1.2363608 1.2452921 1.2578685 1.2835411 1.3166089 1.3607869 1.4102987 1.4359751 1.4786061 1.5069459 1.5997610 1.6623861 1.7255686 1.8295075 1.8512183 1.8796803 1.9559452 1.9624527 1.9998329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 799.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.68000 7178 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843572 -3.3840737 -3.3809380 -3.3806569 -3.3765564 -3.3758210 -2.0033253 -2.0032357 -2.0032221 -2.0031675 -2.0031296 -2.0030585 -2.0023242 -2.0022719 -2.0022330 -2.0021662 -1.4581720 -0.4056369 -0.3957105 -0.3542508 -0.2516699 -0.1999507 0.2452746 0.2540942 0.3119851 0.3220010 0.3273253 0.3615997 0.3748920 0.4441749 0.4672346 0.4744368 0.4788227 0.4925170 0.5841771 0.5942614 0.6429340 0.6975195 0.7190593 0.8195293 0.8565700 0.8767017 0.8978997 0.9317463 1.0544933 1.0757872 1.1470707 1.1505802 1.1657573 1.1700515 1.1815924 1.1927470 1.2212133 1.2463781 1.2558481 1.2815697 1.3222098 1.3710988 1.4060852 1.4288192 1.4918304 1.5171878 1.6019990 1.6628011 1.7179526 1.8091478 1.8436579 1.8850440 1.9313391 1.9522078 1.9810684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.68000 7179 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845783 -3.3840518 -3.3809564 -3.3804353 -3.3765787 -3.3758002 -2.0033142 -2.0032455 -2.0032160 -2.0031686 -2.0031318 -2.0030598 -2.0023240 -2.0022658 -2.0022316 -2.0021626 -1.4584251 -0.4024496 -0.3963066 -0.3556174 -0.2532124 -0.2004932 0.2446391 0.2581329 0.3109812 0.3203648 0.3296093 0.3642943 0.3718763 0.4456560 0.4684475 0.4773710 0.4825739 0.4943590 0.5815993 0.5898972 0.6430926 0.6955116 0.7199171 0.8225951 0.8534419 0.8753879 0.9077333 0.9439714 1.0451821 1.0717201 1.1292748 1.1474505 1.1637463 1.1708457 1.1834061 1.1886234 1.2085244 1.2487085 1.2550281 1.2803822 1.3237756 1.3869521 1.4015034 1.4251503 1.4952174 1.5381405 1.6066752 1.6661187 1.7082216 1.7910916 1.8339631 1.8888762 1.8998978 1.9415001 1.9653222 1.9973271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.68000 7180 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847642 -3.3840329 -3.3809726 -3.3802490 -3.3765974 -3.3757828 -2.0033146 -2.0032464 -2.0032106 -2.0031673 -2.0031345 -2.0030679 -2.0023238 -2.0022715 -2.0022327 -2.0021638 -1.4586388 -0.4021399 -0.3935484 -0.3575973 -0.2545893 -0.2009720 0.2441177 0.2616082 0.3102430 0.3186775 0.3321861 0.3667272 0.3692649 0.4473725 0.4691783 0.4799293 0.4852235 0.4962585 0.5779200 0.5872188 0.6407064 0.6944042 0.7199456 0.8224016 0.8523081 0.8825151 0.9176217 0.9584778 1.0323997 1.0631800 1.1157110 1.1435339 1.1632779 1.1669327 1.1772416 1.1887303 1.2040992 1.2500163 1.2541491 1.2800851 1.3232126 1.3953272 1.3980207 1.4335024 1.4984329 1.5578220 1.6121766 1.6741938 1.6954001 1.7776564 1.8222542 1.8669047 1.8898785 1.9324693 1.9545896 1.9877313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.80000 0.68000 7181 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849120 -3.3840175 -3.3809856 -3.3801010 -3.3766127 -3.3757690 -2.0033145 -2.0032485 -2.0032146 -2.0031724 -2.0031483 -2.0030669 -2.0023191 -2.0022710 -2.0022510 -2.0021659 -1.4588092 -0.4031052 -0.3891437 -0.3601345 -0.2557440 -0.2013590 0.2437357 0.2644003 0.3098305 0.3169938 0.3347581 0.3670164 0.3688864 0.4493262 0.4694171 0.4820198 0.4865629 0.4983045 0.5729779 0.5872477 0.6361570 0.6948730 0.7193768 0.8164188 0.8588136 0.8926002 0.9276756 0.9734443 1.0216690 1.0457018 1.1038089 1.1414461 1.1608329 1.1650364 1.1718359 1.1888604 1.2021471 1.2503233 1.2531489 1.2809188 1.3217763 1.3908293 1.3977445 1.4535254 1.5040498 1.5740186 1.6151390 1.6759294 1.6916520 1.7691947 1.8072518 1.8409631 1.8865675 1.9230831 1.9462499 1.9811091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 843.289 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.82000 0.68000 7182 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850199 -3.3840059 -3.3809954 -3.3799942 -3.3766235 -3.3757578 -2.0033183 -2.0032467 -2.0032053 -2.0031884 -2.0031601 -2.0030889 -2.0023132 -2.0022763 -2.0022384 -2.0021634 -1.4589333 -0.4040227 -0.3846170 -0.3630688 -0.2566193 -0.2016401 0.2434869 0.2664329 0.3097604 0.3154312 0.3369763 0.3654013 0.3704490 0.4513462 0.4692008 0.4835602 0.4869388 0.5002018 0.5683377 0.5889322 0.6306853 0.6964732 0.7184883 0.8096948 0.8668523 0.9034382 0.9389774 0.9841037 1.0161498 1.0263167 1.0879328 1.1433932 1.1576925 1.1634893 1.1715051 1.1889137 1.1987883 1.2504412 1.2522303 1.2820775 1.3202571 1.3862681 1.3964909 1.4715287 1.5147262 1.5879430 1.6139321 1.6573703 1.7102028 1.7639740 1.7882618 1.8261445 1.8831498 1.9119373 1.9348687 1.9843902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.68000 7183 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850858 -3.3839993 -3.3810010 -3.3799290 -3.3766306 -3.3757519 -2.0033057 -2.0032494 -2.0031976 -2.0031888 -2.0031757 -2.0030844 -2.0022908 -2.0022653 -2.0022304 -2.0021626 -1.4590086 -0.4046209 -0.3807294 -0.3659408 -0.2571657 -0.2018094 0.2433511 0.2676648 0.3099397 0.3142055 0.3384883 0.3643731 0.3714428 0.4530000 0.4687394 0.4845178 0.4868983 0.5015294 0.5651369 0.5910118 0.6260271 0.6982174 0.7175747 0.8050302 0.8726005 0.9117484 0.9532687 0.9857811 0.9988622 1.0311756 1.0694965 1.1475162 1.1559205 1.1584710 1.1775138 1.1887308 1.1933619 1.2503497 1.2518001 1.2830907 1.3193274 1.3832356 1.3956770 1.4808312 1.5296576 1.6011603 1.6097043 1.6379055 1.7295215 1.7587964 1.7719794 1.8206486 1.8825380 1.8985871 1.9260389 1.9933200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 922.529 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.86000 0.68000 7184 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851080 -3.3839974 -3.3810031 -3.3799080 -3.3766330 -3.3757498 -2.0033200 -2.0032509 -2.0031999 -2.0031918 -2.0031807 -2.0030867 -2.0023060 -2.0022745 -2.0022348 -2.0021693 -1.4590339 -0.4048262 -0.3789426 -0.3673817 -0.2573516 -0.2018660 0.2433071 0.2680775 0.3100851 0.3136982 0.3390269 0.3640134 0.3717821 0.4536656 0.4684893 0.4848336 0.4868362 0.5020028 0.5640028 0.5919975 0.6241292 0.6989868 0.7171534 0.8033875 0.8746501 0.9147333 0.9658272 0.9814868 0.9871893 1.0436008 1.0549751 1.1519147 1.1525861 1.1562153 1.1843348 1.1850681 1.1903531 1.2501532 1.2514533 1.2833366 1.3188730 1.3821715 1.3954045 1.4832497 1.5374978 1.6068040 1.6112421 1.6247395 1.7434999 1.7493523 1.7669437 1.8194466 1.8861760 1.8884299 1.9231374 1.9993378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.70000 7185 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840109 -3.3839492 -3.3810692 -3.3810070 -3.3765032 -3.3758708 -2.0033203 -2.0032297 -2.0032286 -2.0031382 -2.0031379 -2.0030560 -2.0023261 -2.0022730 -2.0022263 -2.0021349 -1.4575841 -0.4137068 -0.3915213 -0.3530651 -0.2481303 -0.1988195 0.2444552 0.2464408 0.3144722 0.3240402 0.3262688 0.3558462 0.3817557 0.4413785 0.4633836 0.4679203 0.4702949 0.4889686 0.5895815 0.6016897 0.6373635 0.6980032 0.7150853 0.8182476 0.8557077 0.8844028 0.8967772 0.9143372 1.0505610 1.1017640 1.1483250 1.1599661 1.1665999 1.1842493 1.1868588 1.2003763 1.2356753 1.2489107 1.2689559 1.2856835 1.3118184 1.3578431 1.4116531 1.4449396 1.4548342 1.5006592 1.5945126 1.6622939 1.7306677 1.8523706 1.8549502 1.8767754 1.9696985 1.9704728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 870.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.72000 0.70000 7186 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842497 -3.3839488 -3.3810652 -3.3807668 -3.3765303 -3.3758453 -2.0033150 -2.0032340 -2.0032285 -2.0031508 -2.0031307 -2.0030433 -2.0023209 -2.0022649 -2.0022290 -2.0021495 -1.4578654 -0.4095449 -0.3938721 -0.3537959 -0.2495763 -0.1993921 0.2460743 0.2492875 0.3131562 0.3236749 0.3256463 0.3587160 0.3782208 0.4425718 0.4651162 0.4712214 0.4747447 0.4913309 0.5859929 0.5980417 0.6403802 0.6968875 0.7171765 0.8207037 0.8534848 0.8770877 0.8991799 0.9225552 1.0566620 1.0881851 1.1483112 1.1597943 1.1688618 1.1727007 1.1869985 1.1961948 1.2364453 1.2436563 1.2564343 1.2837405 1.3166973 1.3673546 1.4073782 1.4372602 1.4703740 1.5070933 1.5965047 1.6621099 1.7234279 1.8310631 1.8487556 1.8844327 1.9458083 1.9640859 1.9988877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.70000 7187 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844856 -3.3839254 -3.3810853 -3.3805302 -3.3765541 -3.3758227 -2.0033223 -2.0032354 -2.0032204 -2.0031548 -2.0031280 -2.0030565 -2.0023204 -2.0022658 -2.0022311 -2.0021649 -1.4581169 -0.4052966 -0.3957555 -0.3551394 -0.2509109 -0.1999921 0.2458085 0.2538457 0.3119895 0.3222825 0.3265275 0.3614944 0.3749709 0.4438611 0.4663400 0.4743179 0.4788657 0.4934157 0.5823220 0.5937133 0.6413803 0.6938777 0.7198041 0.8246640 0.8497149 0.8723854 0.9084088 0.9340061 1.0571585 1.0778465 1.1405286 1.1493573 1.1631501 1.1790760 1.1884768 1.1910977 1.2218952 1.2444323 1.2546987 1.2821298 1.3184527 1.3838897 1.4018622 1.4302898 1.4793878 1.5245594 1.6011105 1.6642160 1.7145469 1.8107014 1.8387452 1.8926098 1.9147670 1.9538483 1.9798516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 828.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.70000 7188 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846905 -3.3839047 -3.3811031 -3.3803257 -3.3765750 -3.3758035 -2.0033159 -2.0032439 -2.0032157 -2.0031554 -2.0031453 -2.0030590 -2.0023202 -2.0022734 -2.0022422 -2.0021636 -1.4583340 -0.4019832 -0.3961876 -0.3570957 -0.2521173 -0.2005565 0.2456425 0.2579469 0.3110580 0.3206246 0.3280414 0.3640639 0.3720849 0.4454183 0.4671349 0.4771050 0.4820419 0.4953495 0.5787222 0.5896478 0.6396738 0.6918802 0.7213690 0.8251927 0.8468014 0.8776570 0.9180051 0.9483982 1.0484998 1.0707753 1.1257781 1.1438563 1.1624722 1.1766983 1.1863971 1.1900323 1.2105811 1.2464177 1.2540702 1.2813428 1.3181447 1.3956218 1.3993797 1.4310289 1.4857326 1.5449223 1.6075989 1.6698891 1.7031027 1.7938995 1.8269055 1.8813672 1.8975583 1.9452164 1.9656138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.70000 7189 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848576 -3.3838876 -3.3811179 -3.3801583 -3.3765918 -3.3757882 -2.0033160 -2.0032480 -2.0032186 -2.0031639 -2.0031466 -2.0030577 -2.0023186 -2.0022714 -2.0022489 -2.0021633 -1.4585127 -0.4015826 -0.3932681 -0.3596251 -0.2531606 -0.2010411 0.2455889 0.2613901 0.3104358 0.3189019 0.3298538 0.3663030 0.3696386 0.4473124 0.4674579 0.4794632 0.4839380 0.4972671 0.5747390 0.5873199 0.6353879 0.6917804 0.7219938 0.8173824 0.8532864 0.8878823 0.9273390 0.9647530 1.0372630 1.0571332 1.1137133 1.1399970 1.1635142 1.1693011 1.1817572 1.1913085 1.2055544 1.2474071 1.2535146 1.2816351 1.3169292 1.3895327 1.4031493 1.4456334 1.4939650 1.5631856 1.6135687 1.6800878 1.6892067 1.7817382 1.8133881 1.8500936 1.8977111 1.9379643 1.9580422 1.9931149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.70000 7190 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849859 -3.3838748 -3.3811296 -3.3800310 -3.3766047 -3.3757762 -2.0033216 -2.0032490 -2.0032150 -2.0031881 -2.0031622 -2.0030810 -2.0023295 -2.0022952 -2.0022539 -2.0021708 -1.4586498 -0.4023764 -0.3888614 -0.3626156 -0.2539970 -0.2014188 0.2456167 0.2640380 0.3101541 0.3172383 0.3316655 0.3675918 0.3682044 0.4494741 0.4672592 0.4813049 0.4846371 0.4990948 0.5705480 0.5872640 0.6295875 0.6931733 0.7220576 0.8082545 0.8619989 0.9008263 0.9367908 0.9809492 1.0285495 1.0366753 1.0990409 1.1403410 1.1631462 1.1670380 1.1761254 1.1920172 1.2015977 1.2475475 1.2530232 1.2823153 1.3152403 1.3840807 1.4018066 1.4616665 1.5079036 1.5787008 1.6159465 1.6688167 1.6994516 1.7732740 1.7967182 1.8264983 1.8956382 1.9280492 1.9516171 1.9855490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1043.855 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 706.609 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.12000 0.82000 0.70000 7191 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850738 -3.3838660 -3.3811376 -3.3799447 -3.3766136 -3.3757673 -2.0033236 -2.0032508 -2.0032103 -2.0031904 -2.0031699 -2.0030834 -2.0023030 -2.0022781 -2.0022346 -2.0021613 -1.4587426 -0.4030878 -0.3845577 -0.3657783 -0.2545827 -0.2016751 0.2456770 0.2658233 0.3101742 0.3158180 0.3331455 0.3662988 0.3694008 0.4516148 0.4666244 0.4825755 0.4846336 0.5005468 0.5671125 0.5886987 0.6238622 0.6950858 0.7218206 0.8012204 0.8688342 0.9134057 0.9481009 0.9919179 1.0133429 1.0289543 1.0806920 1.1433911 1.1607332 1.1689508 1.1743816 1.1924206 1.1963819 1.2474838 1.2527655 1.2835654 1.3141067 1.3800966 1.4004356 1.4708847 1.5273933 1.5928186 1.6143532 1.6490527 1.7191632 1.7668143 1.7782939 1.8148286 1.8945056 1.9160504 1.9407204 1.9917786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 896.732 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.750 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.84000 0.70000 7192 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851174 -3.3838611 -3.3811411 -3.3799010 -3.3766184 -3.3757630 -2.0033185 -2.0032491 -2.0031955 -2.0031898 -2.0031766 -2.0030814 -2.0023040 -2.0022694 -2.0022306 -2.0021659 -1.4587894 -0.4034727 -0.3814617 -0.3682701 -0.2548846 -0.2018041 0.2457224 0.2667204 0.3103231 0.3149357 0.3339822 0.3655945 0.3700498 0.4530802 0.4659714 0.4832300 0.4844686 0.5013508 0.5652115 0.5901878 0.6201144 0.6964353 0.7215597 0.7974493 0.8725055 0.9207994 0.9630245 0.9876476 0.9989293 1.0402771 1.0617576 1.1459669 1.1603198 1.1653945 1.1811586 1.1888159 1.1933807 1.2473676 1.2528532 1.2843271 1.3135462 1.3780077 1.3997694 1.4744975 1.5431971 1.6062754 1.6111454 1.6305122 1.7379132 1.7547152 1.7693395 1.8110574 1.8959112 1.9047140 1.9340896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.72000 7193 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838852 -3.3838179 -3.3812043 -3.3811358 -3.3764746 -3.3758980 -2.0033328 -2.0032362 -2.0032342 -2.0031377 -2.0031319 -2.0030625 -2.0023401 -2.0022783 -2.0022250 -2.0021378 -1.4572958 -0.4175294 -0.3892480 -0.3526434 -0.2465835 -0.1981883 0.2390850 0.2466023 0.3159159 0.3244961 0.3280345 0.3528674 0.3854422 0.4400959 0.4612627 0.4645377 0.4659765 0.4870569 0.5934541 0.6046323 0.6336306 0.6981035 0.7112581 0.8158710 0.8606469 0.8808644 0.9049189 0.9077446 1.0463741 1.1158762 1.1439201 1.1556653 1.1683620 1.1882158 1.2036571 1.2040868 1.2313858 1.2470324 1.2875738 1.2881005 1.3099854 1.3551878 1.4127369 1.4279305 1.4598587 1.4957283 1.5895987 1.6627788 1.7347330 1.8533505 1.8744732 1.8757595 1.9703041 1.9825237 1.9976061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.72000 7194 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841347 -3.3838189 -3.3811988 -3.3808845 -3.3765025 -3.3758710 -2.0033233 -2.0032334 -2.0032267 -2.0031402 -2.0031340 -2.0030488 -2.0023302 -2.0022720 -2.0022247 -2.0021409 -1.4575656 -0.4135331 -0.3916830 -0.3533508 -0.2478481 -0.1987023 0.2440624 0.2465189 0.3144663 0.3239995 0.3265740 0.3557575 0.3817310 0.4410770 0.4629321 0.4679012 0.4706293 0.4897078 0.5888259 0.6015433 0.6373897 0.6963941 0.7141052 0.8200499 0.8551527 0.8764420 0.9025818 0.9147093 1.0541446 1.1032558 1.1445052 1.1610771 1.1725373 1.1788372 1.1964541 1.2000928 1.2351931 1.2485618 1.2666846 1.2857394 1.3120099 1.3639993 1.4086828 1.4455291 1.4492992 1.4996421 1.5913494 1.6619400 1.7281270 1.8509909 1.8547252 1.8822329 1.9586902 1.9710247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 212.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.72000 7195 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843862 -3.3837939 -3.3812195 -3.3806322 -3.3765281 -3.3758469 -2.0033156 -2.0032349 -2.0032238 -2.0031409 -2.0031287 -2.0030409 -2.0023204 -2.0022707 -2.0022289 -2.0021485 -1.4578106 -0.4092147 -0.3938774 -0.3546644 -0.2489900 -0.1993058 0.2463770 0.2491963 0.3131328 0.3234182 0.3255643 0.3585818 0.3782744 0.4421090 0.4641266 0.4711413 0.4751034 0.4920877 0.5838290 0.5976381 0.6392650 0.6923745 0.7180821 0.8260954 0.8492704 0.8701206 0.9103507 0.9247883 1.0601201 1.0903141 1.1416396 1.1583678 1.1637568 1.1810346 1.1942016 1.1965150 1.2374506 1.2413558 1.2543226 1.2839193 1.3135934 1.3802639 1.4023169 1.4384633 1.4613935 1.5130968 1.5956873 1.6631439 1.7202680 1.8298284 1.8445588 1.8939775 1.9284606 1.9642095 1.9960188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.74000 0.72000 7196 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846081 -3.3837716 -3.3812393 -3.3804109 -3.3765507 -3.3758261 -2.0033187 -2.0032464 -2.0032247 -2.0031562 -2.0031447 -2.0030535 -2.0023200 -2.0022695 -2.0022417 -2.0021618 -1.4580262 -0.4048206 -0.3956050 -0.3565882 -0.2500179 -0.1999212 0.2465035 0.2539315 0.3120064 0.3222411 0.3254853 0.3612313 0.3751555 0.4434020 0.4649482 0.4741179 0.4787612 0.4942394 0.5793218 0.5932361 0.6383291 0.6894372 0.7210890 0.8301299 0.8419535 0.8734811 0.9197618 0.9382689 1.0600248 1.0794657 1.1339267 1.1454616 1.1616497 1.1843621 1.1899588 1.1956125 1.2225633 1.2423495 1.2535958 1.2824680 1.3133296 1.3946607 1.3989933 1.4336292 1.4720903 1.5321884 1.6023926 1.6668606 1.7102574 1.8104007 1.8321359 1.8958791 1.9034694 1.9550016 1.9788147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.72000 7197 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847942 -3.3837524 -3.3812558 -3.3802248 -3.3765692 -3.3758085 -2.0033189 -2.0032427 -2.0032152 -2.0031524 -2.0031428 -2.0030539 -2.0023164 -2.0022742 -2.0022426 -2.0021608 -1.4582085 -0.4013526 -0.3959185 -0.3590937 -0.2509206 -0.2004855 0.2467399 0.2581484 0.3111682 0.3206644 0.3261295 0.3635886 0.3724544 0.4450848 0.4653357 0.4767255 0.4812186 0.4962445 0.5754175 0.5893641 0.6344566 0.6886485 0.7230913 0.8203896 0.8485776 0.8830424 0.9288457 0.9546684 1.0522549 1.0681189 1.1228581 1.1381533 1.1615159 1.1776294 1.1922289 1.1932535 1.2115999 1.2440158 1.2536553 1.2822354 1.3122906 1.3873003 1.4085604 1.4410267 1.4831214 1.5515981 1.6102593 1.6748999 1.6974203 1.7949453 1.8183851 1.8631385 1.9078280 1.9500157 1.9662439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.72000 7198 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849423 -3.3837372 -3.3812693 -3.3800773 -3.3765841 -3.3757948 -2.0033218 -2.0032421 -2.0032185 -2.0031702 -2.0031569 -2.0030637 -2.0023229 -2.0022823 -2.0022513 -2.0021640 -1.4583540 -0.4008145 -0.3929200 -0.3621001 -0.2516725 -0.2009556 0.2470547 0.2615983 0.3106529 0.3190117 0.3271095 0.3655198 0.3702701 0.4471780 0.4651802 0.4788552 0.4823844 0.4981121 0.5718876 0.5871661 0.6285399 0.6896783 0.7244985 0.8084965 0.8581812 0.8966182 0.9374160 0.9726149 1.0424488 1.0502352 1.1099448 1.1354625 1.1626242 1.1721520 1.1873282 1.1948338 1.2052981 1.2445508 1.2537569 1.2827651 1.3106979 1.3806318 1.4081369 1.4551264 1.4994650 1.5687578 1.6159438 1.6800398 1.6897723 1.7833449 1.8035770 1.8334059 1.9076572 1.9438199 1.9621080 1.9939319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.72000 7199 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837265 -3.3812789 -3.3799702 -3.3765953 -3.3757851 -2.0033277 -2.0032424 -2.0032174 -2.0031839 -2.0031680 -2.0030612 -2.0023067 -2.0022830 -2.0022518 -2.0021601 -1.4584600 -0.4014264 -0.3886025 -0.3654135 -0.2522408 -0.2013045 0.2473705 0.2641236 0.3104501 0.3175057 0.3281313 0.3667962 0.3688102 0.4495430 0.4644261 0.4804387 0.4825851 0.4996902 0.5687756 0.5870546 0.6220494 0.6915492 0.7255725 0.7986409 0.8660609 0.9123052 0.9461821 0.9897666 1.0273042 1.0363784 1.0923372 1.1367588 1.1651782 1.1714069 1.1813745 1.1956183 1.1995279 1.2445246 1.2538990 1.2836994 1.3093028 1.3754917 1.4062840 1.4643210 1.5220582 1.5839440 1.6173891 1.6615264 1.7078668 1.7746593 1.7865949 1.8129731 1.9064056 1.9325943 1.9568425 1.9894707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.72000 7200 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851167 -3.3837198 -3.3812851 -3.3799055 -3.3766020 -3.3757780 -2.0033268 -2.0032506 -2.0032103 -2.0031886 -2.0031739 -2.0030816 -2.0023059 -2.0022787 -2.0022347 -2.0021604 -1.4585244 -0.4019332 -0.3847422 -0.3685262 -0.2525956 -0.2015179 0.2476048 0.2656560 0.3104634 0.3163972 0.3289076 0.3669070 0.3685872 0.4517392 0.4633099 0.4814089 0.4823997 0.5007530 0.5665954 0.5882367 0.6167036 0.6932212 0.7263283 0.7920957 0.8711214 0.9252689 0.9578205 0.9969333 1.0091576 1.0377397 1.0727098 1.1384989 1.1673263 1.1741273 1.1783819 1.1925870 1.1963558 1.2445615 1.2541311 1.2848689 1.3083723 1.3722819 1.4050609 1.4687115 1.5439477 1.5983563 1.6150635 1.6419914 1.7272647 1.7642214 1.7726785 1.8044044 1.9058661 1.9212024 1.9477185 1.9996036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 684.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.239 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.72000 7201 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851386 -3.3837180 -3.3812875 -3.3798843 -3.3766044 -3.3757762 -2.0033278 -2.0032560 -2.0032153 -2.0031898 -2.0031831 -2.0030882 -2.0023214 -2.0022865 -2.0022329 -2.0021670 -1.4585460 -0.4021153 -0.3829740 -0.3700317 -0.2527163 -0.2015895 0.2476904 0.2661675 0.3105068 0.3159751 0.3291943 0.3666967 0.3687517 0.4527375 0.4626822 0.4817333 0.4822774 0.5011254 0.5658124 0.5890064 0.6145184 0.6938822 0.7266105 0.7897845 0.8728706 0.9299444 0.9704763 0.9838549 1.0086737 1.0467538 1.0580950 1.1390758 1.1690287 1.1718793 1.1847841 1.1849376 1.1965544 1.2444641 1.2541605 1.2851144 1.3079610 1.3711611 1.4046144 1.4699990 1.5538706 1.6101467 1.6107441 1.6295634 1.7414852 1.7509057 1.7700110 1.8020591 1.9058815 1.9159539 1.9440822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.74000 7202 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837532 -3.3836814 -3.3813428 -3.3812691 -3.3764433 -3.3759264 -2.0033325 -2.0032428 -2.0032343 -2.0031367 -2.0031202 -2.0030491 -2.0023123 -2.0022568 -2.0022106 -2.0021104 -1.4570237 -0.4211060 -0.3869518 -0.3522450 -0.2452809 -0.1976073 0.2337399 0.2466312 0.3174961 0.3256127 0.3298701 0.3498801 0.3892929 0.4390048 0.4591774 0.4611623 0.4616017 0.4848554 0.5977031 0.6071817 0.6298516 0.6981509 0.7073937 0.8126030 0.8679781 0.8773313 0.9029578 0.9145206 1.0418981 1.1250055 1.1422034 1.1509180 1.1683192 1.1907441 1.2084837 1.2185512 1.2285912 1.2443687 1.2894358 1.2977734 1.3212303 1.3524434 1.4008568 1.4187355 1.4738849 1.4929982 1.5855070 1.6637834 1.7375546 1.8416545 1.8796245 1.8954561 1.9637238 1.9794891 1.9951650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.68000 0.74000 7203 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840140 -3.3836836 -3.3813365 -3.3810090 -3.3764725 -3.3758985 -2.0033338 -2.0032345 -2.0032296 -2.0031356 -2.0031323 -2.0030578 -2.0023256 -2.0022679 -2.0022153 -2.0021192 -1.4572775 -0.4173679 -0.3893747 -0.3529226 -0.2464184 -0.1979819 0.2387911 0.2465469 0.3159123 0.3244409 0.3284188 0.3527615 0.3854136 0.4397351 0.4607015 0.4645250 0.4665090 0.4876967 0.5922393 0.6048489 0.6341167 0.6959281 0.7104492 0.8175074 0.8608804 0.8752411 0.9045616 0.9118072 1.0502932 1.1170247 1.1402089 1.1580137 1.1726281 1.1860776 1.2028799 1.2106855 1.2314335 1.2465753 1.2840164 1.2896999 1.3100518 1.3608308 1.4104521 1.4236252 1.4601588 1.4946640 1.5867989 1.6623992 1.7319084 1.8541106 1.8692693 1.8835586 1.9698346 1.9715625 1.9996350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.74000 7204 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842790 -3.3836577 -3.3813589 -3.3807420 -3.3764990 -3.3758725 -2.0033236 -2.0032332 -2.0032205 -2.0031386 -2.0031303 -2.0030468 -2.0023171 -2.0022599 -2.0022164 -2.0021233 -1.4575111 -0.4132101 -0.3916556 -0.3541999 -0.2474029 -0.1985195 0.2441218 0.2465934 0.3144130 0.3233516 0.3270683 0.3556041 0.3817635 0.4404575 0.4618332 0.4678618 0.4713311 0.4903387 0.5859480 0.6016078 0.6368217 0.6910160 0.7150796 0.8250140 0.8542887 0.8681886 0.9113595 0.9186380 1.0583347 1.1050350 1.1378868 1.1609245 1.1717776 1.1808202 1.1972651 1.2064750 1.2352475 1.2484056 1.2627171 1.2858804 1.3097761 1.3763725 1.4034389 1.4414039 1.4492636 1.5043748 1.5906254 1.6627867 1.7251384 1.8468818 1.8511860 1.8935249 1.9406585 1.9703501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1285.598 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.770 578.797 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 1.1 K= 1.06000 0.72000 0.74000 7205 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845177 -3.3836336 -3.3813799 -3.3805045 -3.3765242 -3.3758504 -2.0033310 -2.0032390 -2.0032126 -2.0031450 -2.0031405 -2.0030448 -2.0023197 -2.0022674 -2.0022353 -2.0021354 -1.4577204 -0.4087489 -0.3936841 -0.3560828 -0.2482659 -0.1991318 0.2467863 0.2494909 0.3130936 0.3223252 0.3258316 0.3583056 0.3784187 0.4414182 0.4626721 0.4710049 0.4754345 0.4927508 0.5802610 0.5973035 0.6367287 0.6871632 0.7190369 0.8341168 0.8413906 0.8699784 0.9219224 0.9291353 1.0636224 1.0926657 1.1339401 1.1542907 1.1613640 1.1874222 1.1915043 1.2039482 1.2380864 1.2390441 1.2523438 1.2837740 1.3093023 1.3930004 1.3976770 1.4396970 1.4583969 1.5206494 1.5970471 1.6651723 1.7165279 1.8263252 1.8389257 1.9063858 1.9092316 1.9631446 1.9931725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.74000 7206 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847216 -3.3836126 -3.3813976 -3.3802999 -3.3765453 -3.3758308 -2.0033182 -2.0032439 -2.0032228 -2.0031492 -2.0031372 -2.0030350 -2.0023048 -2.0022694 -2.0022369 -2.0021521 -1.4579014 -0.4042216 -0.3952559 -0.3585518 -0.2490190 -0.1997402 0.2471879 0.2545275 0.3120330 0.3212676 0.3248734 0.3607597 0.3754713 0.4427728 0.4631286 0.4738370 0.4784349 0.4949681 0.5756720 0.5926857 0.6334113 0.6856156 0.7221982 0.8256717 0.8452187 0.8785334 0.9314844 0.9443184 1.0625526 1.0806303 1.1279946 1.1401025 1.1605718 1.1843468 1.1927402 1.2020200 1.2220946 1.2409638 1.2531116 1.2828898 1.3082777 1.3847068 1.4124372 1.4404990 1.4721298 1.5397670 1.6056986 1.6706951 1.7056909 1.8084646 1.8243559 1.8770472 1.9160335 1.9565556 1.9780991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.74000 7207 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835955 -3.3814132 -3.3801332 -3.3765621 -3.3758150 -2.0033252 -2.0032448 -2.0032189 -2.0031592 -2.0031521 -2.0030513 -2.0023056 -2.0022692 -2.0022399 -2.0021546 -1.4580506 -0.4005742 -0.3955020 -0.3615466 -0.2496579 -0.2002841 0.2477054 0.2589458 0.3112584 0.3200839 0.3243524 0.3628495 0.3730023 0.4446073 0.4630575 0.4762284 0.4801320 0.4969982 0.5722294 0.5887889 0.6275694 0.6861593 0.7249573 0.8111784 0.8557171 0.8916641 0.9398892 0.9624918 1.0545125 1.0657336 1.1197444 1.1311478 1.1603896 1.1789343 1.1945083 1.1993396 1.2109306 1.2418857 1.2539299 1.2829068 1.3067100 1.3765283 1.4149489 1.4518718 1.4899562 1.5581215 1.6139655 1.6808744 1.6916155 1.7939805 1.8089806 1.8454442 1.9185817 1.9566661 1.9665300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1133.561 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.78000 0.74000 7208 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850183 -3.3835827 -3.3814247 -3.3800060 -3.3765752 -3.3758031 -2.0033268 -2.0032422 -2.0032199 -2.0031749 -2.0031644 -2.0030608 -2.0023156 -2.0022714 -2.0022465 -2.0021575 -1.4581651 -0.3998468 -0.3925310 -0.3649306 -0.2501652 -0.2007201 0.2482474 0.2624682 0.3107663 0.3188673 0.3242442 0.3644591 0.3711098 0.4469103 0.4623162 0.4781067 0.4806906 0.4987609 0.5696716 0.5866306 0.6205864 0.6878190 0.7276687 0.7984570 0.8645527 0.9084144 0.9475736 0.9817754 1.0395465 1.0514233 1.1040935 1.1298909 1.1628119 1.1764796 1.1911211 1.1985946 1.2033336 1.2420355 1.2547095 1.2838976 1.3050566 1.3700033 1.4129297 1.4612389 1.5145095 1.5746078 1.6186278 1.6742142 1.6969043 1.7826881 1.7938658 1.8178039 1.9174166 1.9484994 1.9675332 1.9926166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.80000 0.74000 7209 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851058 -3.3835735 -3.3814332 -3.3799197 -3.3765836 -3.3757952 -2.0033279 -2.0032336 -2.0032201 -2.0031833 -2.0031657 -2.0030710 -2.0022958 -2.0022716 -2.0022434 -2.0021577 -1.4582427 -0.4002688 -0.3884437 -0.3683817 -0.2505193 -0.2010221 0.2486983 0.2649011 0.3105135 0.3178484 0.3243614 0.3654788 0.3699020 0.4494783 0.4609060 0.4793988 0.4806153 0.5000803 0.5677743 0.5865219 0.6140163 0.6895688 0.7302777 0.7885908 0.8708302 0.9259774 0.9556795 0.9989421 1.0186321 1.0447351 1.0845285 1.1308729 1.1688178 1.1768273 1.1856775 1.1962337 1.1992589 1.2419681 1.2552469 1.2852785 1.3038472 1.3654421 1.4111224 1.4664893 1.5405557 1.5898367 1.6184240 1.6552672 1.7159256 1.7734270 1.7780093 1.8011599 1.9156862 1.9366197 1.9622958 1.9953865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.118 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.74000 7210 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851496 -3.3835692 -3.3814372 -3.3798766 -3.3765884 -3.3757911 -2.0033268 -2.0032347 -2.0032197 -2.0031849 -2.0031755 -2.0030791 -2.0022933 -2.0022843 -2.0022425 -2.0021603 -1.4582819 -0.4005785 -0.3853974 -0.3710103 -0.2507017 -0.2011759 0.2489548 0.2661364 0.3104203 0.3172625 0.3244879 0.3659031 0.3693773 0.4516018 0.4593841 0.4800580 0.4804195 0.5007902 0.5667032 0.5874161 0.6096959 0.6906447 0.7320727 0.7829806 0.8741088 0.9374639 0.9681324 0.9913831 1.0163779 1.0461109 1.0660448 1.1315219 1.1750499 1.1791552 1.1819845 1.1885302 1.1995829 1.2418355 1.2556380 1.2858022 1.3031119 1.3631265 1.4102059 1.4687688 1.5592531 1.6041969 1.6142525 1.6382743 1.7332992 1.7584116 1.7714906 1.7949357 1.9134025 1.9296575 1.9555687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.64000 0.76000 7211 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836165 -3.3835401 -3.3814857 -3.3814075 -3.3764123 -3.3759559 -2.0033243 -2.0032503 -2.0032346 -2.0031342 -2.0031078 -2.0030310 -2.0022919 -2.0022609 -2.0022085 -2.0020961 -1.4567722 -0.4243804 -0.3847024 -0.3518764 -0.2441274 -0.1971973 0.2286264 0.2466955 0.3192020 0.3271691 0.3316206 0.3469143 0.3932797 0.4381191 0.4571282 0.4571714 0.4578850 0.4824634 0.6012165 0.6093909 0.6269317 0.6979136 0.7039806 0.8095076 0.8739951 0.8758260 0.9000134 0.9258469 1.0374246 1.1234181 1.1460297 1.1483015 1.1656581 1.1919629 1.2124083 1.2238197 1.2293467 1.2475145 1.2911636 1.2979007 1.3423301 1.3491395 1.3790912 1.4234684 1.4897070 1.4931859 1.5821823 1.6651058 1.7380165 1.8226901 1.8848435 1.9140204 1.9463118 1.9701244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1127.998 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.66000 0.76000 7212 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838867 -3.3835434 -3.3814789 -3.3811387 -3.3764426 -3.3759269 -2.0033308 -2.0032419 -2.0032315 -2.0031404 -2.0031248 -2.0030504 -2.0023132 -2.0022710 -2.0022122 -2.0021108 -1.4570055 -0.4209552 -0.3870474 -0.3525184 -0.2452016 -0.1973467 0.2335080 0.2465040 0.3174847 0.3255624 0.3302830 0.3497609 0.3892476 0.4385778 0.4583938 0.4611366 0.4624717 0.4853956 0.5955147 0.6081054 0.6309316 0.6953630 0.7067713 0.8144104 0.8675667 0.8745556 0.9010455 0.9183142 1.0460100 1.1244138 1.1398156 1.1531712 1.1716818 1.1895762 1.2072622 1.2233955 1.2296694 1.2437820 1.2878698 1.2982595 1.3195642 1.3572150 1.3993175 1.4155945 1.4736382 1.4928096 1.5826828 1.6632915 1.7342097 1.8440619 1.8772892 1.8967525 1.9661262 1.9777129 1.9861710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.76000 7213 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841659 -3.3835167 -3.3815024 -3.3808588 -3.3764709 -3.3759001 -2.0033335 -2.0032361 -2.0032328 -2.0031475 -2.0031372 -2.0030550 -2.0023100 -2.0022667 -2.0022248 -2.0021219 -1.4572232 -0.4170492 -0.3893222 -0.3537529 -0.2460790 -0.1977385 0.2389292 0.2464685 0.3158203 0.3238812 0.3289939 0.3525943 0.3854125 0.4389478 0.4594681 0.4645329 0.4675878 0.4882035 0.5882251 0.6057145 0.6341915 0.6898117 0.7112988 0.8225834 0.8629091 0.8666887 0.9063625 0.9209755 1.0549374 1.1176377 1.1343531 1.1577483 1.1780453 1.1827146 1.2006328 1.2172873 1.2322963 1.2457802 1.2781357 1.2905008 1.3083877 1.3719554 1.4055957 1.4223945 1.4604658 1.4990228 1.5859237 1.6630978 1.7287470 1.8527053 1.8627218 1.8928496 1.9522974 1.9711054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 969.134 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.70000 0.76000 7214 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844179 -3.3834908 -3.3815249 -3.3806054 -3.3764959 -3.3758751 -2.0033198 -2.0032263 -2.0032178 -2.0031454 -2.0031270 -2.0030453 -2.0023012 -2.0022565 -2.0022223 -2.0021209 -1.4574214 -0.4127435 -0.3914372 -0.3555879 -0.2468083 -0.1982791 0.2446446 0.2466712 0.3143203 0.3221970 0.3276733 0.3553247 0.3818614 0.4395238 0.4603289 0.4678049 0.4721017 0.4908530 0.5814703 0.6016898 0.6349301 0.6851555 0.7155389 0.8322804 0.8495755 0.8674010 0.9177141 0.9279008 1.0627496 1.1069358 1.1304867 1.1601249 1.1657235 1.1873522 1.1944416 1.2124472 1.2354930 1.2487114 1.2574935 1.2858387 1.3063698 1.3909191 1.3963242 1.4401858 1.4529603 1.5115350 1.5919875 1.6645937 1.7218342 1.8408419 1.8467523 1.9061185 1.9207266 1.9689300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.76000 7215 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846405 -3.3834680 -3.3815446 -3.3803838 -3.3765175 -3.3758544 -2.0033247 -2.0032228 -2.0032118 -2.0031436 -2.0031227 -2.0030354 -2.0022950 -2.0022608 -2.0022232 -2.0021169 -1.4575963 -0.4081571 -0.3932908 -0.3580099 -0.2474229 -0.1988789 0.2470397 0.2504313 0.3130417 0.3206136 0.3262918 0.3578507 0.3786707 0.4404819 0.4608595 0.4708188 0.4756127 0.4933188 0.5759430 0.5967079 0.6322890 0.6828157 0.7193668 0.8322653 0.8440705 0.8748412 0.9325596 0.9364875 1.0667224 1.0951337 1.1262974 1.1492400 1.1600436 1.1886717 1.1929489 1.2088981 1.2339261 1.2408309 1.2516912 1.2837359 1.3050933 1.3832172 1.4133968 1.4436992 1.4622357 1.5286636 1.6005804 1.6683021 1.7128387 1.8215026 1.8323819 1.8897430 1.9202818 1.9618680 1.9908949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 758.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.76000 7216 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848269 -3.3834492 -3.3815618 -3.3801984 -3.3765366 -3.3758366 -2.0033245 -2.0032363 -2.0032188 -2.0031563 -2.0031452 -2.0030348 -2.0022945 -2.0022733 -2.0022332 -2.0021351 -1.4577443 -0.4035177 -0.3947066 -0.3609732 -0.2479388 -0.1994608 0.2476360 0.2558343 0.3119938 0.3192747 0.3248708 0.3600689 0.3759291 0.4419338 0.4609053 0.4734525 0.4778693 0.4955788 0.5719866 0.5917004 0.6267006 0.6827779 0.7231192 0.8164903 0.8547181 0.8869075 0.9433317 0.9518914 1.0633463 1.0820425 1.1223095 1.1342148 1.1587857 1.1838154 1.1961701 1.2058806 1.2198140 1.2405665 1.2535775 1.2830395 1.3034627 1.3730600 1.4214022 1.4514676 1.4801668 1.5472277 1.6103499 1.6752331 1.7010528 1.8050213 1.8154402 1.8589671 1.9274084 1.9603998 1.9771598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.76000 7217 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849762 -3.3834347 -3.3815755 -3.3800515 -3.3765513 -3.3758229 -2.0033337 -2.0032413 -2.0032222 -2.0031693 -2.0031627 -2.0030700 -2.0023092 -2.0022967 -2.0022387 -2.0021445 -1.4578627 -0.3996779 -0.3949373 -0.3643772 -0.2483574 -0.1999647 0.2483043 0.2605400 0.3111242 0.3183648 0.3234574 0.3618780 0.3737218 0.4439371 0.4602849 0.4756037 0.4788924 0.4975814 0.5695720 0.5876916 0.6194664 0.6840793 0.7272404 0.8015622 0.8643068 0.9032402 0.9509319 0.9715825 1.0510143 1.0683945 1.1152772 1.1236086 1.1594680 1.1814519 1.1968166 1.2028252 1.2086898 1.2407126 1.2551046 1.2834905 1.3015880 1.3647546 1.4201119 1.4612212 1.5054634 1.5647988 1.6180312 1.6860660 1.6875144 1.7915541 1.7989912 1.8289370 1.9268942 1.9634042 1.9689766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 1030.510 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 824.408 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 0.76000 7218 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850847 -3.3834236 -3.3815855 -3.3799443 -3.3765625 -3.3758131 -2.0033333 -2.0032414 -2.0032240 -2.0031805 -2.0031639 -2.0030532 -2.0022887 -2.0022767 -2.0022411 -2.0021380 -1.4579490 -0.3986985 -0.3921412 -0.3680045 -0.2486696 -0.2003487 0.2489222 0.2641968 0.3103998 0.3180258 0.3221176 0.3631905 0.3721286 0.4464512 0.4588663 0.4772129 0.4790503 0.4991884 0.5682480 0.5856014 0.6120349 0.6856990 0.7319076 0.7885360 0.8716335 0.9225476 0.9576164 0.9918622 1.0309674 1.0584807 1.0966227 1.1233464 1.1648168 1.1812152 1.1942972 1.1997994 1.2015646 1.2404582 1.2563787 1.2850552 1.3001052 1.3586422 1.4178757 1.4673509 1.5341026 1.5810148 1.6207711 1.6687357 1.7045911 1.7804777 1.7852016 1.8039023 1.9243791 1.9504667 1.9741272 1.9938938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.76000 7219 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851501 -3.3834170 -3.3815915 -3.3798793 -3.3765686 -3.3758070 -2.0033307 -2.0032343 -2.0032220 -2.0031835 -2.0031619 -2.0030679 -2.0022842 -2.0022697 -2.0022411 -2.0021391 -1.4580015 -0.3989256 -0.3885160 -0.3713138 -0.2488635 -0.2005879 0.2493599 0.2665157 0.3098751 0.3182035 0.3209737 0.3639569 0.3711952 0.4492217 0.4567701 0.4781988 0.4788872 0.5002418 0.5674925 0.5855809 0.6059345 0.6869235 0.7364425 0.7787393 0.8762500 0.9408316 0.9652580 1.0022896 1.0167363 1.0522547 1.0774107 1.1238424 1.1726519 1.1828514 1.1896505 1.1921614 1.2011468 1.2402259 1.2571512 1.2864374 1.2990621 1.3549191 1.4164285 1.4705530 1.5591541 1.5963275 1.6181032 1.6509455 1.7227328 1.7682441 1.7740825 1.7907808 1.9205775 1.9417970 1.9667387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 866.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 872.237 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.82000 0.76000 7220 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851722 -3.3834151 -3.3815935 -3.3798584 -3.3765712 -3.3758063 -2.0033360 -2.0032374 -2.0032249 -2.0031865 -2.0031721 -2.0030752 -2.0022942 -2.0022778 -2.0022563 -2.0021432 -1.4580191 -0.3990554 -0.3867962 -0.3728746 -0.2489294 -0.2006690 0.2495171 0.2673088 0.3096777 0.3184485 0.3204159 0.3642010 0.3708888 0.4509643 0.4552372 0.4785288 0.4787776 0.5006071 0.5672088 0.5860931 0.6033515 0.6873675 0.7385980 0.7747895 0.8778366 0.9484276 0.9768764 0.9864226 1.0249393 1.0494504 1.0672395 1.1239834 1.1789226 1.1847947 1.1849463 1.1872208 1.2011291 1.2399437 1.2574482 1.2865845 1.2985791 1.3536093 1.4159192 1.4715528 1.5701636 1.6096694 1.6104414 1.6409920 1.7332718 1.7581349 1.7712438 1.7869738 1.9179509 1.9395085 1.9630473 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.78000 7221 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834747 -3.3833943 -3.3816329 -3.3815507 -3.3763806 -3.3759852 -2.0033080 -2.0032465 -2.0032124 -2.0031336 -2.0030933 -2.0030280 -2.0022838 -2.0022631 -2.0022052 -2.0020967 -1.4565453 -0.4273112 -0.3825597 -0.3515437 -0.2430254 -0.1970724 0.2239375 0.2469360 0.3210262 0.3288582 0.3332476 0.3439948 0.3973924 0.4374449 0.4526951 0.4544994 0.4554476 0.4799992 0.6020819 0.6113437 0.6266328 0.6971595 0.7013830 0.8071029 0.8712764 0.8832156 0.8987061 0.9388243 1.0331853 1.1166872 1.1411249 1.1558270 1.1609902 1.1914874 1.2156731 1.2200161 1.2306556 1.2586970 1.2927336 1.2976816 1.3451335 1.3494209 1.3728257 1.4324231 1.4964379 1.5070691 1.5799296 1.6667721 1.7343253 1.8018490 1.8885496 1.9193597 1.9286015 1.9737939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.78000 7222 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837538 -3.3833985 -3.3816255 -3.3812718 -3.3764115 -3.3759560 -2.0033194 -2.0032465 -2.0032215 -2.0031244 -2.0031071 -2.0030281 -2.0022801 -2.0022562 -2.0022044 -2.0020945 -1.4567541 -0.4242391 -0.3847703 -0.3521440 -0.2441029 -0.1969150 0.2284449 0.2465329 0.3191817 0.3271186 0.3320629 0.3467869 0.3932279 0.4376067 0.4557984 0.4577874 0.4587904 0.4829263 0.5976597 0.6112620 0.6287261 0.6946430 0.7034410 0.8116523 0.8697107 0.8780240 0.8987250 0.9281830 1.0416972 1.1209830 1.1476017 1.1476743 1.1685895 1.1906294 1.2118219 1.2263094 1.2320317 1.2476185 1.2891134 1.2991205 1.3377600 1.3540877 1.3797079 1.4211476 1.4864896 1.4965283 1.5796554 1.6646833 1.7346194 1.8250780 1.8832222 1.9112199 1.9507810 1.9705401 1.9981538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.66000 0.78000 7223 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840451 -3.3833708 -3.3816506 -3.3809824 -3.3764414 -3.3759279 -2.0033291 -2.0032422 -2.0032213 -2.0031471 -2.0031232 -2.0030473 -2.0023126 -2.0022715 -2.0022216 -2.0021149 -1.4569515 -0.4206396 -0.3869750 -0.3533310 -0.2449324 -0.1970774 0.2337031 0.2463089 0.3173498 0.3251100 0.3309180 0.3495837 0.3892079 0.4375943 0.4570240 0.4612063 0.4639374 0.4858020 0.5900814 0.6100068 0.6316919 0.6887930 0.7072233 0.8202324 0.8648868 0.8732613 0.9011272 0.9268693 1.0509663 1.1206660 1.1382084 1.1525947 1.1774055 1.1863344 1.2049436 1.2276355 1.2321012 1.2418260 1.2830202 1.2978047 1.3167053 1.3664452 1.4045878 1.4094606 1.4730018 1.4978764 1.5818594 1.6639956 1.7310620 1.8454115 1.8738792 1.8957531 1.9640362 1.9717622 1.9806239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.78000 7224 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843117 -3.3833442 -3.3816744 -3.3807141 -3.3764678 -3.3759018 -2.0033211 -2.0032317 -2.0032206 -2.0031431 -2.0031183 -2.0030354 -2.0023022 -2.0022604 -2.0022199 -2.0021190 -1.4571340 -0.4165782 -0.3890889 -0.3551119 -0.2455736 -0.1974685 0.2395258 0.2463596 0.3156661 0.3229095 0.3296911 0.3523164 0.3854541 0.4377593 0.4579371 0.4645609 0.4687781 0.4885959 0.5826340 0.6063617 0.6330251 0.6834835 0.7111181 0.8302778 0.8581101 0.8678147 0.9099446 0.9320934 1.0600164 1.1164680 1.1297993 1.1565630 1.1747970 1.1871460 1.1972318 1.2203568 1.2340206 1.2455972 1.2710084 1.2908212 1.3058214 1.3865288 1.3970016 1.4282352 1.4624053 1.5058861 1.5871129 1.6647703 1.7257393 1.8496401 1.8563297 1.9008550 1.9318233 1.9720541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.78000 7225 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845510 -3.3833205 -3.3816960 -3.3804769 -3.3764914 -3.3758796 -2.0033387 -2.0032279 -2.0032225 -2.0031461 -2.0031197 -2.0030420 -2.0023081 -2.0022664 -2.0022234 -2.0021207 -1.4572979 -0.4121419 -0.3910280 -0.3574780 -0.2460771 -0.1979936 0.2453976 0.2469694 0.3141926 0.3206423 0.3283125 0.3548885 0.3820330 0.4382775 0.4585420 0.4677178 0.4727604 0.4912572 0.5762609 0.6011746 0.6311073 0.6803667 0.7150750 0.8364422 0.8477696 0.8727323 0.9237478 0.9396456 1.0669821 1.1082101 1.1236052 1.1577364 1.1606269 1.1899529 1.1933876 1.2140795 1.2354309 1.2490316 1.2529428 1.2857247 1.3029453 1.3832517 1.4105872 1.4452837 1.4586006 1.5193405 1.5951092 1.6670286 1.7186462 1.8335335 1.8416893 1.9007262 1.9175845 1.9672218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.78000 7226 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847555 -3.3832995 -3.3817147 -3.3802729 -3.3765113 -3.3758597 -2.0033245 -2.0032214 -2.0032121 -2.0031534 -2.0031306 -2.0030334 -2.0022963 -2.0022768 -2.0022257 -2.0021133 -1.4574400 -0.4074527 -0.3927001 -0.3603941 -0.2464780 -0.1985626 0.2470133 0.2520992 0.3128977 0.3185338 0.3267719 0.3572082 0.3790356 0.4392829 0.4587165 0.4705580 0.4755789 0.4937598 0.5715389 0.5953884 0.6259406 0.6796706 0.7193360 0.8237091 0.8552679 0.8831233 0.9409183 0.9477410 1.0686080 1.0972992 1.1190846 1.1439543 1.1576464 1.1859045 1.1970058 1.2094626 1.2289622 1.2425402 1.2527609 1.2836506 1.3011191 1.3713933 1.4261477 1.4533938 1.4713537 1.5366378 1.6054365 1.6716766 1.7092137 1.8153857 1.8247068 1.8714162 1.9310343 1.9623603 1.9888472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.78000 7227 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849234 -3.3832830 -3.3817308 -3.3801061 -3.3765280 -3.3758442 -2.0033284 -2.0032350 -2.0032196 -2.0031605 -2.0031470 -2.0030447 -2.0023093 -2.0022826 -2.0022301 -2.0021300 -1.4575574 -0.4027319 -0.3939578 -0.3637838 -0.2467967 -0.1990996 0.2477303 0.2579204 0.3115794 0.3169769 0.3250846 0.3591805 0.3765364 0.4408519 0.4582701 0.4729683 0.4771355 0.4960274 0.5687378 0.5899735 0.6186772 0.6804869 0.7243293 0.8078842 0.8652204 0.8981519 0.9551311 0.9607273 1.0610255 1.0850906 1.1163710 1.1278805 1.1566958 1.1840355 1.1988477 1.2054311 1.2166510 1.2415364 1.2552288 1.2833422 1.2992226 1.3610505 1.4274204 1.4634862 1.4956488 1.5547240 1.6154219 1.6800715 1.6969559 1.8005006 1.8058301 1.8422541 1.9334623 1.9673778 1.9769612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.76000 0.78000 7228 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850531 -3.3832701 -3.3817428 -3.3799792 -3.3765415 -3.3758325 -2.0033369 -2.0032471 -2.0032299 -2.0031780 -2.0031562 -2.0030513 -2.0022940 -2.0022821 -2.0022404 -2.0021375 -1.4576476 -0.3987152 -0.3942157 -0.3674926 -0.2470401 -0.1995470 0.2484319 0.2629853 0.3100732 0.3163566 0.3233024 0.3607175 0.3746164 0.4430139 0.4570275 0.4748602 0.4776543 0.4979446 0.5676829 0.5858976 0.6107010 0.6817936 0.7304247 0.7927865 0.8734212 0.9171491 0.9618102 0.9816674 1.0439007 1.0742332 1.1086882 1.1160630 1.1601323 1.1840296 1.1987249 1.2014166 1.2070927 1.2407896 1.2572134 1.2844547 1.2974145 1.3529814 1.4250785 1.4704871 1.5255865 1.5718983 1.6214697 1.6812818 1.6945187 1.7878641 1.7899304 1.8140704 1.9307789 1.9612675 1.9798174 1.9981060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.78000 7229 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851404 -3.3832615 -3.3817506 -3.3798927 -3.3765499 -3.3758244 -2.0033319 -2.0032466 -2.0032269 -2.0031821 -2.0031568 -2.0030538 -2.0022900 -2.0022792 -2.0022411 -2.0021373 -1.4577088 -0.3974070 -0.3918081 -0.3711778 -0.2472066 -0.1998645 0.2490042 0.2667881 0.3086290 0.3166529 0.3215296 0.3617560 0.3733314 0.4457199 0.4549305 0.4761694 0.4776288 0.4993582 0.5676402 0.5840049 0.6033146 0.6829195 0.7375455 0.7793644 0.8791968 0.9382768 0.9673675 1.0020655 1.0226075 1.0650772 1.0893765 1.1160572 1.1671716 1.1854004 1.1947110 1.1983728 1.2014937 1.2402270 1.2587313 1.2862113 1.2959471 1.3474947 1.4231333 1.4745762 1.5546725 1.5880316 1.6214236 1.6646995 1.7117711 1.7763056 1.7786512 1.7919147 1.9267540 1.9510305 1.9747585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.78000 7230 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851840 -3.3832570 -3.3817545 -3.3798503 -3.3765544 -3.3758215 -2.0033435 -2.0032467 -2.0032259 -2.0031877 -2.0031646 -2.0030607 -2.0023031 -2.0022821 -2.0022546 -2.0021407 -1.4577398 -0.3974375 -0.3890221 -0.3739192 -0.2472916 -0.2000289 0.2493249 0.2688530 0.3077356 0.3174340 0.3200497 0.3622719 0.3726917 0.4487170 0.4522043 0.4768299 0.4774892 0.5001099 0.5677506 0.5841626 0.5982362 0.6835383 0.7440915 0.7695925 0.8822051 0.9556772 0.9751729 0.9954226 1.0256238 1.0540885 1.0766835 1.1161672 1.1750019 1.1867176 1.1872662 1.1962738 1.1997727 1.2397537 1.2594419 1.2876473 1.2951073 1.3445982 1.4220872 1.4764626 1.5749068 1.6033020 1.6154718 1.6500741 1.7266744 1.7645098 1.7720565 1.7819119 1.9219421 1.9470571 1.9680116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 939.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.60000 0.80000 7231 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833298 -3.3832456 -3.3817840 -3.3816977 -3.3763486 -3.3760167 -2.0033252 -2.0032635 -2.0032161 -2.0031368 -2.0030684 -2.0030376 -2.0022859 -2.0022690 -2.0021933 -2.0020980 -1.4563469 -0.4298659 -0.3805791 -0.3512523 -0.2418830 -0.1973334 0.2198346 0.2474582 0.3229553 0.3303737 0.3347188 0.3411476 0.4016145 0.4369786 0.4481756 0.4514916 0.4537950 0.4775494 0.5993232 0.6131270 0.6297988 0.6956482 0.6998673 0.8055943 0.8696206 0.8898420 0.8987470 0.9530198 1.0293019 1.1085727 1.1362457 1.1521160 1.1630654 1.1893452 1.2129994 1.2184007 1.2331039 1.2683178 1.2940908 1.2982953 1.3354559 1.3403315 1.3881122 1.4478351 1.5027580 1.5252424 1.5790882 1.6685177 1.7222401 1.7859485 1.8822932 1.8993204 1.9373663 1.9824211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.80000 7232 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836156 -3.3832504 -3.3817755 -3.3814116 -3.3763802 -3.3759858 -2.0033057 -2.0032426 -2.0032181 -2.0031374 -2.0030780 -2.0030272 -2.0022799 -2.0022574 -2.0022045 -2.0020991 -1.4565273 -0.4271780 -0.3826034 -0.3518064 -0.2430282 -0.1967972 0.2237983 0.2467628 0.3209871 0.3287992 0.3337132 0.3438584 0.3973227 0.4368119 0.4524475 0.4545980 0.4559440 0.4803934 0.5977339 0.6136232 0.6290366 0.6938160 0.7005746 0.8095867 0.8689062 0.8829172 0.8991733 0.9402617 1.0375473 1.1139191 1.1417024 1.1555444 1.1636797 1.1896675 1.2153272 1.2224028 1.2334496 1.2588220 1.2897860 1.2995416 1.3370030 1.3592617 1.3718125 1.4311308 1.4944169 1.5098363 1.5776911 1.6662332 1.7310467 1.8036235 1.8873908 1.9149324 1.9318824 1.9764068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.80000 7233 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839181 -3.3832220 -3.3818019 -3.3811113 -3.3764108 -3.3759572 -2.0033274 -2.0032485 -2.0032215 -2.0031458 -2.0031094 -2.0030228 -2.0023054 -2.0022724 -2.0022183 -2.0021055 -1.4567004 -0.4239259 -0.3846823 -0.3529407 -0.2438715 -0.1966501 0.2286729 0.2462575 0.3189877 0.3267575 0.3327590 0.3466000 0.3931350 0.4363874 0.4544739 0.4579436 0.4604724 0.4832454 0.5909726 0.6141359 0.6300381 0.6879891 0.7032152 0.8184308 0.8639296 0.8813146 0.8992044 0.9347526 1.0468380 1.1156327 1.1454681 1.1479545 1.1741979 1.1870378 1.2096685 1.2295391 1.2356241 1.2441227 1.2838143 1.2991218 1.3317127 1.3613019 1.3901586 1.4163955 1.4849181 1.5025347 1.5786618 1.6652308 1.7313329 1.8274543 1.8816625 1.9021840 1.9539367 1.9758657 1.9813406 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.80000 7234 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841993 -3.3831945 -3.3818273 -3.3808309 -3.3764386 -3.3759303 -2.0033396 -2.0032419 -2.0032230 -2.0031482 -2.0031208 -2.0030348 -2.0023123 -2.0022720 -2.0022216 -2.0021163 -1.4568627 -0.4201636 -0.3867337 -0.3546626 -0.2444782 -0.1968112 0.2343385 0.2460451 0.3171198 0.3243197 0.3316929 0.3493103 0.3891832 0.4361275 0.4555235 0.4613239 0.4654860 0.4860843 0.5833883 0.6112353 0.6312232 0.6822053 0.7063270 0.8290884 0.8596256 0.8763351 0.9036745 0.9374616 1.0564472 1.1146622 1.1380811 1.1505658 1.1787291 1.1864594 1.2013447 1.2279578 1.2345341 1.2414875 1.2759753 1.2966480 1.3131876 1.3791214 1.4014425 1.4166494 1.4740448 1.5048095 1.5827744 1.6654764 1.7281059 1.8457538 1.8691093 1.8933252 1.9441162 1.9713691 1.9877525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.80000 7235 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844522 -3.3831690 -3.3818503 -3.3805771 -3.3764635 -3.3759056 -2.0033351 -2.0032324 -2.0032230 -2.0031397 -2.0031097 -2.0030309 -2.0023045 -2.0022610 -2.0022193 -2.0021177 -1.4570111 -0.4159624 -0.3886763 -0.3569652 -0.2449102 -0.1971864 0.2405531 0.2462206 0.3154736 0.3215998 0.3304305 0.3519080 0.3855512 0.4362058 0.4562104 0.4645839 0.4698856 0.4888705 0.5764702 0.6059698 0.6299141 0.6783535 0.7099852 0.8374958 0.8541843 0.8742750 0.9150417 0.9441538 1.0651019 1.1117842 1.1286141 1.1542869 1.1698954 1.1911536 1.1935771 1.2185411 1.2358760 1.2465428 1.2637879 1.2906796 1.3030230 1.3862642 1.4041999 1.4396962 1.4659922 1.5135693 1.5900760 1.6669476 1.7230552 1.8439803 1.8507998 1.9062871 1.9116783 1.9710989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.80000 7236 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846753 -3.3831477 -3.3818708 -3.3803560 -3.3764855 -3.3758850 -2.0033368 -2.0032357 -2.0032222 -2.0031622 -2.0031259 -2.0030378 -2.0023014 -2.0022714 -2.0022235 -2.0021182 -1.4571424 -0.4114154 -0.3904315 -0.3598219 -0.2452194 -0.1976799 0.2457076 0.2481154 0.3139979 0.3188120 0.3289315 0.3543008 0.3823083 0.4367357 0.4564939 0.4675870 0.4732417 0.4915524 0.5710078 0.5995439 0.6252902 0.6769229 0.7143551 0.8312809 0.8574694 0.8812142 0.9307962 0.9520555 1.0704651 1.1065286 1.1197749 1.1534124 1.1567685 1.1859536 1.1973290 1.2113553 1.2336806 1.2476897 1.2535715 1.2855970 1.2998272 1.3724119 1.4265416 1.4560260 1.4667586 1.5274614 1.5999582 1.6697937 1.7157013 1.8256334 1.8356710 1.8820150 1.9253608 1.9656823 1.9981370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.80000 7237 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848619 -3.3831281 -3.3818887 -3.3801705 -3.3765036 -3.3758667 -2.0033266 -2.0032287 -2.0032155 -2.0031591 -2.0031275 -2.0030316 -2.0023004 -2.0022807 -2.0022237 -2.0021132 -1.4572540 -0.4066519 -0.3919168 -0.3631725 -0.2454431 -0.1982021 0.2467708 0.2543676 0.3123168 0.3165237 0.3272263 0.3564082 0.3795354 0.4378148 0.4562287 0.4702203 0.4753714 0.4940633 0.5675365 0.5930076 0.6182102 0.6771321 0.7197639 0.8163736 0.8671779 0.8940897 0.9495911 0.9598923 1.0685212 1.0985690 1.1134971 1.1386765 1.1543380 1.1840643 1.1992798 1.2062091 1.2242588 1.2450272 1.2553605 1.2837451 1.2978910 1.3601062 1.4343198 1.4671819 1.4861063 1.5448149 1.6112366 1.6752327 1.7062345 1.8085536 1.8165582 1.8545610 1.9353381 1.9654378 1.9874249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.74000 0.80000 7238 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850111 -3.3831136 -3.3819024 -3.3800236 -3.3765186 -3.3758528 -2.0033312 -2.0032325 -2.0032237 -2.0031691 -2.0031423 -2.0030300 -2.0022940 -2.0022841 -2.0022257 -2.0021249 -1.4573434 -0.4018946 -0.3930134 -0.3669036 -0.2456055 -0.1986797 0.2474975 0.2606942 0.3098713 0.3154793 0.3253671 0.3581381 0.3773109 0.4394923 0.4552263 0.4723809 0.4763528 0.4962900 0.5662129 0.5873006 0.6099699 0.6779590 0.7265512 0.8006161 0.8760588 0.9116552 0.9667030 0.9706178 1.0559795 1.0894772 1.1101444 1.1206134 1.1556813 1.1847162 1.1980381 1.2026466 1.2147709 1.2437163 1.2579883 1.2841785 1.2960055 1.3498701 1.4328081 1.4752137 1.5158974 1.5626665 1.6203560 1.6839689 1.6950277 1.7943559 1.7973489 1.8270528 1.9342005 1.9665690 1.9830825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.80000 7239 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851198 -3.3831030 -3.3819125 -3.3799168 -3.3765293 -3.3758431 -2.0033398 -2.0032362 -2.0032295 -2.0031751 -2.0031499 -2.0030478 -2.0022970 -2.0022849 -2.0022324 -2.0021291 -1.4574087 -0.3977697 -0.3933164 -0.3707842 -0.2457185 -0.1990575 0.2481365 0.2661733 0.3070999 0.3155050 0.3234865 0.3594177 0.3756929 0.4417710 0.4533880 0.4739854 0.4765752 0.4980725 0.5666466 0.5833115 0.6017504 0.6787714 0.7348973 0.7854063 0.8828257 0.9326649 0.9723631 0.9924168 1.0358116 1.0799306 1.1012727 1.1089361 1.1612931 1.1863086 1.1956779 1.1980186 1.2087783 1.2425000 1.2601737 1.2857249 1.2942122 1.3422377 1.4304382 1.4801727 1.5472249 1.5797416 1.6236343 1.6776183 1.7015668 1.7813979 1.7838480 1.8011872 1.9307002 1.9572163 1.9787167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 0.80000 7240 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851856 -3.3830965 -3.3819187 -3.3798516 -3.3765362 -3.3758382 -2.0033345 -2.0032620 -2.0032280 -2.0031826 -2.0031522 -2.0030454 -2.0022958 -2.0022826 -2.0022546 -2.0021372 -1.4574484 -0.3960597 -0.3915983 -0.3742512 -0.2457860 -0.1992978 0.2485835 0.2700575 0.3048647 0.3160524 0.3218625 0.3601987 0.3747200 0.4445419 0.4508107 0.4749782 0.4765011 0.4992328 0.5677353 0.5818485 0.5947714 0.6793048 0.7446368 0.7714292 0.8870828 0.9550013 0.9766908 1.0067691 1.0202700 1.0656595 1.0881785 1.1084846 1.1687431 1.1875782 1.1906641 1.1954082 1.2055036 1.2415702 1.2616524 1.2878164 1.2928833 1.3372560 1.4288304 1.4829329 1.5737034 1.5959998 1.6202773 1.6624460 1.7175370 1.7717065 1.7744728 1.7820500 1.9255921 1.9512893 1.9701316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 877.221 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.80000 7241 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852076 -3.3830944 -3.3819215 -3.3798310 -3.3765388 -3.3758362 -2.0033436 -2.0032685 -2.0032311 -2.0031873 -2.0031590 -2.0030666 -2.0023114 -2.0022858 -2.0022576 -2.0021434 -1.4574618 -0.3959131 -0.3901500 -0.3758598 -0.2458086 -0.1993804 0.2487439 0.2714982 0.3039813 0.3164291 0.3211266 0.3604590 0.3743894 0.4470882 0.4483134 0.4753050 0.4764295 0.4996375 0.5682230 0.5821494 0.5914879 0.6794854 0.7524586 0.7621767 0.8885411 0.9682762 0.9848189 0.9893652 1.0331023 1.0514617 1.0845677 1.1083540 1.1735302 1.1855248 1.1888170 1.1948540 1.2041219 1.2412929 1.2620988 1.2885760 1.2920930 1.3355592 1.4282869 1.4838096 1.5849573 1.6100591 1.6116762 1.6538594 1.7259144 1.7659760 1.7712217 1.7751512 1.9225858 1.9502559 1.9662911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 628.500 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.58000 0.82000 7242 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831812 -3.3830939 -3.3819370 -3.3818479 -3.3763157 -3.3760487 -2.0033270 -2.0032683 -2.0032167 -2.0031364 -2.0030566 -2.0030401 -2.0022880 -2.0022720 -2.0021896 -2.0020989 -1.4561799 -0.4320185 -0.3788105 -0.3510072 -0.2406185 -0.1980606 0.2164441 0.2483403 0.3249766 0.3314533 0.3360009 0.3383999 0.4059341 0.4367395 0.4436254 0.4487000 0.4524972 0.4751935 0.5942694 0.6148386 0.6349778 0.6932285 0.6996545 0.8050608 0.8693400 0.8957359 0.8999046 0.9675121 1.0260070 1.0998156 1.1315364 1.1434752 1.1653193 1.1859493 1.2064508 1.2204553 1.2356697 1.2706912 1.2953438 1.2984106 1.3297981 1.3349803 1.4004981 1.4707117 1.5120149 1.5440650 1.5804596 1.6703825 1.7000771 1.7786160 1.8541126 1.8991566 1.9391753 1.9917275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.82000 7243 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834731 -3.3830996 -3.3819287 -3.3815563 -3.3763484 -3.3760169 -2.0033246 -2.0032628 -2.0032152 -2.0031444 -2.0030679 -2.0030372 -2.0022858 -2.0022681 -2.0022011 -2.0021007 -1.4563289 -0.4297405 -0.3806016 -0.3515108 -0.2418901 -0.1970880 0.2197305 0.2472927 0.3228931 0.3303080 0.3352037 0.3410051 0.4015214 0.4361464 0.4485215 0.4516060 0.4539233 0.4778863 0.5953778 0.6149121 0.6324495 0.6928593 0.6983120 0.8083177 0.8684501 0.8861307 0.9022795 0.9538541 1.0337161 1.1056861 1.1355709 1.1553052 1.1620783 1.1873441 1.2156276 1.2181926 1.2359726 1.2672206 1.2908684 1.3009193 1.3254266 1.3532420 1.3856563 1.4475146 1.5023180 1.5271642 1.5769948 1.6678813 1.7198004 1.7865047 1.8816750 1.8982462 1.9354135 1.9850165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1007.030 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.595 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.62000 0.82000 7244 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837855 -3.3830702 -3.3819557 -3.3812440 -3.3763791 -3.3759868 -2.0033135 -2.0032433 -2.0032171 -2.0031418 -2.0030818 -2.0030217 -2.0022798 -2.0022574 -2.0022041 -2.0020981 -1.4564739 -0.4268670 -0.3825031 -0.3525886 -0.2428074 -0.1965598 0.2240393 0.2464371 0.3207257 0.3285216 0.3344805 0.3436701 0.3971830 0.4352885 0.4517820 0.4548201 0.4573350 0.4806424 0.5905028 0.6170295 0.6305805 0.6873788 0.6995865 0.8172101 0.8635090 0.8842810 0.9031336 0.9447192 1.0428476 1.1089224 1.1384280 1.1553844 1.1691144 1.1859934 1.2140369 1.2261830 1.2368187 1.2543802 1.2843046 1.2997489 1.3325079 1.3670608 1.3800625 1.4283758 1.4948457 1.5144126 1.5768047 1.6668086 1.7280060 1.8058563 1.8850208 1.9058673 1.9334337 1.9817938 1.9989031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.82000 7245 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840789 -3.3830417 -3.3819826 -3.3809531 -3.3764084 -3.3759588 -2.0033414 -2.0032402 -2.0032230 -2.0031472 -2.0031100 -2.0030282 -2.0023104 -2.0022745 -2.0022181 -2.0021147 -1.4566120 -0.4234450 -0.3844378 -0.3542469 -0.2434361 -0.1964132 0.2293105 0.2458813 0.3186716 0.3261362 0.3336262 0.3463362 0.3930357 0.4346088 0.4531446 0.4581662 0.4622611 0.4834390 0.5834400 0.6159305 0.6300117 0.6812921 0.7016985 0.8285948 0.8587175 0.8852929 0.9016988 0.9439449 1.0525909 1.1092559 1.1423700 1.1480114 1.1776085 1.1847942 1.2067692 1.2329176 1.2366073 1.2408458 1.2769499 1.2977895 1.3262410 1.3716265 1.4062726 1.4109480 1.4861115 1.5094079 1.5794829 1.6666579 1.7284996 1.8298903 1.8801593 1.8904858 1.9513490 1.9603580 1.9908524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.82000 7246 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843469 -3.3830158 -3.3820073 -3.3806856 -3.3764347 -3.3759333 -2.0033421 -2.0032451 -2.0032252 -2.0031492 -2.0031066 -2.0030267 -2.0023144 -2.0022690 -2.0022181 -2.0021161 -1.4567404 -0.4195337 -0.3863256 -0.3564804 -0.2438445 -0.1965619 0.2353955 0.2457040 0.3168485 0.3232486 0.3325325 0.3489333 0.3891938 0.4342606 0.4539092 0.4614715 0.4669771 0.4862497 0.5763579 0.6109503 0.6287914 0.6767608 0.7047800 0.8382536 0.8568795 0.8817382 0.9080608 0.9491915 1.0620320 1.1076751 1.1385232 1.1483053 1.1744378 1.1910432 1.1960773 1.2230021 1.2366960 1.2444708 1.2682438 1.2952842 1.3096001 1.3908685 1.3975546 1.4326520 1.4769959 1.5123891 1.5856147 1.6674687 1.7256131 1.8447325 1.8631025 1.8906545 1.9240919 1.9665975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.82000 7247 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845858 -3.3829922 -3.3820301 -3.3804483 -3.3764583 -3.3759106 -2.0033425 -2.0032425 -2.0032265 -2.0031610 -2.0031131 -2.0030339 -2.0023094 -2.0022748 -2.0022209 -2.0021199 -1.4568563 -0.4152109 -0.3880889 -0.3592679 -0.2440959 -0.1969088 0.2419058 0.2460982 0.3152530 0.3200314 0.3311553 0.3513791 0.3857187 0.4343351 0.4542788 0.4645887 0.4708361 0.4890310 0.5703606 0.6039828 0.6247563 0.6745421 0.7089964 0.8373725 0.8607516 0.8827140 0.9214507 0.9567102 1.0696353 1.1048641 1.1295186 1.1511580 1.1650986 1.1854672 1.1967121 1.2129597 1.2362740 1.2483100 1.2587198 1.2902515 1.3004223 1.3771869 1.4214569 1.4548870 1.4714268 1.5214048 1.5945944 1.6692719 1.7204689 1.8359420 1.8459896 1.8918747 1.9099718 1.9674731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.70000 0.82000 7248 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847911 -3.3829716 -3.3820491 -3.3802445 -3.3764784 -3.3758909 -2.0033310 -2.0032381 -2.0032206 -2.0031651 -2.0031232 -2.0030349 -2.0023065 -2.0022852 -2.0022235 -2.0021143 -1.4569573 -0.4105773 -0.3896542 -0.3625616 -0.2442434 -0.1973575 0.2455345 0.2500613 0.3134859 0.3170289 0.3295100 0.3535932 0.3826935 0.4349171 0.4541568 0.4674020 0.4735475 0.4917187 0.5661724 0.5964393 0.6180631 0.6740177 0.7145538 0.8255389 0.8700294 0.8919414 0.9389213 0.9646361 1.0725700 1.1007507 1.1205804 1.1492342 1.1519410 1.1815525 1.1989672 1.2062193 1.2298643 1.2488378 1.2563523 1.2855851 1.2974422 1.3627081 1.4388047 1.4707494 1.4793796 1.5358998 1.6060406 1.6724202 1.7136456 1.8174109 1.8287649 1.8648722 1.9283944 1.9639378 1.9929925 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.72000 0.82000 7249 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849600 -3.3829548 -3.3820647 -3.3800775 -3.3764945 -3.3758748 -2.0033322 -2.0032319 -2.0032144 -2.0031629 -2.0031285 -2.0030281 -2.0023133 -2.0022703 -2.0022275 -2.0021078 -1.4570411 -0.4057748 -0.3909492 -0.3662749 -0.2443268 -0.1978207 0.2463428 0.2571070 0.3104386 0.3154886 0.3276576 0.3554898 0.3801865 0.4360734 0.4533851 0.4697962 0.4750718 0.4942060 0.5642260 0.5893587 0.6098303 0.6742132 0.7216454 0.8105035 0.8794074 0.9071236 0.9591078 0.9720085 1.0660740 1.0966341 1.1121384 1.1320365 1.1515145 1.1822702 1.1955498 1.2038188 1.2214631 1.2480771 1.2588434 1.2842305 1.2956237 1.3501513 1.4406613 1.4806302 1.5059505 1.5534891 1.6173211 1.6783212 1.7046507 1.8007132 1.8085316 1.8393514 1.9342107 1.9653532 1.9844259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.74000 0.82000 7250 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850892 -3.3829420 -3.3820768 -3.3799506 -3.3765078 -3.3758630 -2.0033394 -2.0032425 -2.0032267 -2.0031721 -2.0031401 -2.0030259 -2.0022995 -2.0022896 -2.0022257 -2.0021256 -1.4571056 -0.4010447 -0.3918808 -0.3702435 -0.2443731 -0.1982280 0.2469869 0.2640158 0.3064577 0.3152424 0.3257196 0.3569885 0.3782562 0.4378183 0.4518486 0.4716801 0.4756507 0.4963349 0.5645151 0.5835823 0.6011498 0.6745359 0.7303631 0.7949831 0.8870186 0.9267221 0.9777595 0.9813812 1.0493263 1.0927887 1.1040169 1.1136358 1.1554860 1.1837180 1.1919815 1.2001476 1.2161611 1.2467245 1.2615106 1.2853198 1.2939095 1.3399605 1.4383073 1.4866397 1.5379838 1.5715120 1.6242773 1.6847870 1.6972839 1.7862768 1.7911292 1.8137420 1.9319292 1.9607865 1.9784822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.82000 7251 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851762 -3.3829337 -3.3820855 -3.3798649 -3.3765163 -3.3758562 -2.0033432 -2.0032579 -2.0032325 -2.0031768 -2.0031447 -2.0030445 -2.0023023 -2.0022949 -2.0022464 -2.0021316 -1.4571496 -0.3969672 -0.3922113 -0.3741124 -0.2443978 -0.1985273 0.2474988 0.2699561 0.3025465 0.3155910 0.3239318 0.3580225 0.3769500 0.4400734 0.4496160 0.4729748 0.4757297 0.4979192 0.5664214 0.5799297 0.5929764 0.6747693 0.7406694 0.7798906 0.8923518 0.9491848 0.9823994 1.0032019 1.0279283 1.0794887 1.0978413 1.1035121 1.1620076 1.1843612 1.1908643 1.1941397 1.2134694 1.2452092 1.2637982 1.2874024 1.2921640 1.3325728 1.4361755 1.4902040 1.5680833 1.5887071 1.6241767 1.6750640 1.7080580 1.7746138 1.7790989 1.7906698 1.9278042 1.9531168 1.9698893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.576 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.82000 7252 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852205 -3.3829295 -3.3820898 -3.3798220 -3.3765212 -3.3758522 -2.0033483 -2.0032716 -2.0032320 -2.0031904 -2.0031512 -2.0030480 -2.0023163 -2.0022956 -2.0022561 -2.0021392 -1.4571718 -0.3949512 -0.3914576 -0.3769458 -0.2444085 -0.1986850 0.2477858 0.2737131 0.2998451 0.3160490 0.3227407 0.3585486 0.3762958 0.4424105 0.4472378 0.4736357 0.4756738 0.4987677 0.5682851 0.5792521 0.5867030 0.6748802 0.7524162 0.7656998 0.8951192 0.9720891 0.9854676 1.0003719 1.0292205 1.0583383 1.0954250 1.1009800 1.1678235 1.1847799 1.1879256 1.1912077 1.2122248 1.2443547 1.2650849 1.2894471 1.2908093 1.3284695 1.4350547 1.4918599 1.5880465 1.6053526 1.6178961 1.6625521 1.7205738 1.7695217 1.7716630 1.7746083 1.9233978 1.9507459 1.9631901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.84000 7253 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830302 -3.3829405 -3.3820923 -3.3820007 -3.3762825 -3.3760819 -2.0033281 -2.0032806 -2.0032179 -2.0031398 -2.0030527 -2.0030426 -2.0022924 -2.0022751 -2.0021890 -2.0020998 -1.4560473 -0.4337478 -0.3772987 -0.3508122 -0.2391653 -0.1993111 0.2138535 0.2496355 0.3270586 0.3318936 0.3357847 0.3370278 0.4103346 0.4367488 0.4390527 0.4462053 0.4516084 0.4729843 0.5882854 0.6165695 0.6406532 0.6898273 0.7009457 0.8055057 0.8705597 0.9009929 0.9020281 0.9811741 1.0235956 1.0907775 1.1270632 1.1336356 1.1635712 1.1809513 1.2016800 1.2219764 1.2353481 1.2663787 1.2965025 1.2966260 1.3293428 1.3372967 1.4093414 1.4988345 1.5236673 1.5610938 1.5860579 1.6718491 1.6722137 1.7770098 1.8231634 1.9013876 1.9343432 1.9969942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.84000 7254 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833268 -3.3829467 -3.3820837 -3.3817039 -3.3763156 -3.3760491 -2.0033265 -2.0032710 -2.0032166 -2.0031464 -2.0030563 -2.0030396 -2.0022894 -2.0022716 -2.0021981 -2.0021017 -1.4561621 -0.4318997 -0.3788150 -0.3512621 -0.2406119 -0.1978609 0.2163675 0.2481933 0.3248795 0.3313918 0.3364921 0.3382564 0.4058114 0.4355141 0.4445497 0.4488512 0.4524505 0.4754763 0.5911087 0.6159701 0.6375513 0.6910186 0.6975176 0.8078677 0.8690716 0.8884915 0.9067465 0.9679988 1.0304577 1.0967866 1.1295005 1.1476207 1.1630623 1.1843748 1.2094041 1.2202809 1.2381256 1.2679706 1.2926754 1.3020001 1.3190014 1.3487917 1.3976819 1.4709448 1.5125299 1.5457390 1.5784748 1.6695362 1.6988441 1.7779400 1.8542416 1.8974957 1.9371332 1.9934743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.84000 7255 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836482 -3.3829172 -3.3821120 -3.3813833 -3.3763473 -3.3760182 -2.0033299 -2.0032634 -2.0032216 -2.0031504 -2.0030758 -2.0030373 -2.0022856 -2.0022647 -2.0022001 -2.0021001 -1.4562757 -0.4294315 -0.3804923 -0.3522806 -0.2416590 -0.1968942 0.2199670 0.2469333 0.3225428 0.3301086 0.3360476 0.3408155 0.4013136 0.4342070 0.4489353 0.4519012 0.4547059 0.4780679 0.5885290 0.6180790 0.6339798 0.6866159 0.6968849 0.8164535 0.8639436 0.8844031 0.9100684 0.9565339 1.0391001 1.1013313 1.1307227 1.1587848 1.1623134 1.1839298 1.2170444 1.2203989 1.2393310 1.2607882 1.2862985 1.3009957 1.3227710 1.3705983 1.3818247 1.4468029 1.5044229 1.5305641 1.5758762 1.6683528 1.7175947 1.7878537 1.8768347 1.8979267 1.9307547 1.9876770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.100 1076.096 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.62000 0.84000 7256 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839523 -3.3828875 -3.3821398 -3.3810809 -3.3763770 -3.3759888 -2.0033181 -2.0032541 -2.0032194 -2.0031456 -2.0030826 -2.0030231 -2.0023091 -2.0022762 -2.0022085 -2.0021047 -1.4563859 -0.4263818 -0.3822594 -0.3538718 -0.2423654 -0.1963702 0.2246486 0.2459742 0.3203064 0.3280531 0.3354510 0.3434189 0.3969865 0.4331546 0.4508724 0.4551517 0.4591504 0.4807500 0.5825991 0.6193938 0.6304730 0.6804990 0.6978429 0.8284614 0.8580586 0.8871518 0.9084300 0.9518073 1.0487153 1.1031607 1.1342505 1.1533229 1.1738134 1.1824712 1.2117273 1.2300065 1.2401990 1.2467855 1.2779093 1.2978485 1.3318551 1.3703649 1.3977028 1.4256657 1.4976452 1.5199175 1.5772623 1.6681498 1.7254484 1.8086333 1.8799815 1.8971258 1.9319712 1.9720026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1085.536 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.64000 0.84000 7257 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842335 -3.3828600 -3.3821659 -3.3808006 -3.3764049 -3.3759615 -2.0033379 -2.0032523 -2.0032168 -2.0031525 -2.0030971 -2.0030260 -2.0023093 -2.0022735 -2.0022151 -2.0021144 -1.4564902 -0.4228022 -0.3840396 -0.3560315 -0.2428010 -0.1962172 0.2303308 0.2453961 0.3183044 0.3252912 0.3345762 0.3459946 0.3929446 0.4324230 0.4517178 0.4584472 0.4640474 0.4835063 0.5757792 0.6158468 0.6279538 0.6754185 0.7001726 0.8393171 0.8566060 0.8901287 0.9059269 0.9547721 1.0584411 1.1025163 1.1394586 1.1469969 1.1745958 1.1879004 1.2026107 1.2284606 1.2363602 1.2445189 1.2695941 1.2962082 1.3211708 1.3840678 1.4070785 1.4251590 1.4893370 1.5165740 1.5821513 1.6686073 1.7262101 1.8322798 1.8774197 1.8789741 1.9381633 1.9500516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.84000 7258 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844884 -3.3828349 -3.3821904 -3.3805475 -3.3764299 -3.3759375 -2.0033415 -2.0032470 -2.0032260 -2.0031577 -2.0031001 -2.0030227 -2.0023084 -2.0022664 -2.0022144 -2.0021155 -1.4565864 -0.4187583 -0.3857557 -0.3587423 -0.2430365 -0.1963449 0.2368247 0.2452634 0.3165824 0.3219472 0.3333716 0.3484707 0.3892556 0.4320804 0.4521237 0.4616263 0.4683425 0.4862961 0.5695081 0.6085594 0.6243347 0.6723976 0.7040494 0.8412808 0.8631813 0.8888848 0.9138661 0.9615693 1.0671170 1.1006654 1.1385880 1.1453588 1.1702090 1.1885258 1.1948864 1.2159156 1.2379831 1.2479814 1.2616652 1.2941059 1.3062424 1.3855321 1.4136835 1.4508917 1.4816330 1.5199002 1.5899943 1.6696623 1.7235631 1.8413027 1.8568454 1.8878035 1.9057063 1.9609541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.84000 7259 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847107 -3.3828126 -3.3822113 -3.3803272 -3.3764516 -3.3759162 -2.0033427 -2.0032433 -2.0032228 -2.0031618 -2.0031039 -2.0030169 -2.0023063 -2.0022751 -2.0022182 -2.0021136 -1.4566722 -0.4143349 -0.3873338 -0.3619654 -0.2431364 -0.1966538 0.2432283 0.2462482 0.3149253 0.3183748 0.3318441 0.3507699 0.3859912 0.4322032 0.4520961 0.4645647 0.4716239 0.4890696 0.5647151 0.6000416 0.6182334 0.6710438 0.7095980 0.8337472 0.8733999 0.8928445 0.9290002 0.9694413 1.0730698 1.0977051 1.1311266 1.1472786 1.1606866 1.1778470 1.1985565 1.2071072 1.2338669 1.2506792 1.2581838 1.2898560 1.2984656 1.3694869 1.4380319 1.4709464 1.4810694 1.5295920 1.6008111 1.6714040 1.7191662 1.8270555 1.8409236 1.8743371 1.9111423 1.9625899 1.9935759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.70000 0.84000 7260 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848991 -3.3827947 -3.3822294 -3.3801417 -3.3764704 -3.3758983 -2.0033387 -2.0032535 -2.0032240 -2.0031703 -2.0031208 -2.0030337 -2.0023096 -2.0022938 -2.0022270 -2.0021145 -1.4567455 -0.4096436 -0.3887064 -0.3656327 -0.2431552 -0.1970483 0.2450988 0.2524607 0.3119606 0.3160426 0.3300507 0.3528054 0.3832144 0.4328445 0.4515009 0.4671500 0.4737230 0.4917375 0.5620240 0.5916826 0.6102742 0.6704904 0.7168289 0.8209539 0.8833109 0.9044003 0.9479699 0.9770850 1.0728204 1.0935708 1.1232715 1.1431327 1.1475490 1.1764171 1.1945220 1.2043103 1.2266952 1.2516131 1.2597927 1.2857550 1.2958431 1.3545165 1.4477321 1.4849418 1.4980694 1.5450237 1.6128661 1.6745213 1.7127228 1.8087448 1.8212123 1.8496442 1.9275172 1.9609129 1.9832232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.84000 7261 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3827795 -3.3822444 -3.3799948 -3.3764851 -3.3758840 -2.0033366 -2.0032523 -2.0032171 -2.0031698 -2.0031255 -2.0030237 -2.0023022 -2.0022985 -2.0022261 -2.0021129 -1.4568045 -0.4048469 -0.3898098 -0.3696226 -0.2431341 -0.1974439 0.2457152 0.2601966 0.3072917 0.3154528 0.3281049 0.3545010 0.3809897 0.4340497 0.4502330 0.4692745 0.4747640 0.4941575 0.5617190 0.5843858 0.6014641 0.6701983 0.7256596 0.8061972 0.8916626 0.9216316 0.9692769 0.9837956 1.0615757 1.0915579 1.1139204 1.1243559 1.1500413 1.1764668 1.1904418 1.2017976 1.2219018 1.2514442 1.2628641 1.2852008 1.2942219 1.3417256 1.4466336 1.4932039 1.5280393 1.5633969 1.6229016 1.6805011 1.7048900 1.7923082 1.8010948 1.8258384 1.9305658 1.9604993 1.9751756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.84000 7262 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851567 -3.3827692 -3.3822545 -3.3798880 -3.3764956 -3.3758750 -2.0033435 -2.0032617 -2.0032311 -2.0031755 -2.0031351 -2.0030280 -2.0023058 -2.0023010 -2.0022458 -2.0021275 -1.4568478 -0.4002356 -0.3905731 -0.3736975 -0.2431018 -0.1977739 0.2462228 0.2677456 0.3020490 0.3155783 0.3262078 0.3557740 0.3793713 0.4357643 0.4483135 0.4708599 0.4751047 0.4961353 0.5636221 0.5788399 0.5926512 0.6699819 0.7359002 0.7911778 0.8979119 0.9427349 0.9879540 0.9928567 1.0420297 1.0909457 1.0957671 1.1133704 1.1552875 1.1752757 1.1901320 1.1966440 1.2200117 1.2499568 1.2657379 1.2870025 1.2926442 1.3314009 1.4441334 1.4977163 1.5596323 1.5818031 1.6267626 1.6835738 1.7024134 1.7784889 1.7853257 1.8025230 1.9278272 1.9542536 1.9674688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.84000 7263 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852228 -3.3827631 -3.3822610 -3.3798236 -3.3765018 -3.3758694 -2.0033476 -2.0032669 -2.0032336 -2.0031815 -2.0031389 -2.0030430 -2.0023207 -2.0022979 -2.0022485 -2.0021312 -1.4568743 -0.3964801 -0.3908819 -0.3772865 -0.2430763 -0.1979908 0.2465778 0.2742041 0.2970617 0.3159845 0.3247016 0.3565631 0.3783915 0.4377170 0.4461327 0.4718317 0.4751405 0.4974477 0.5668671 0.5758667 0.5846549 0.6698309 0.7471031 0.7769489 0.9018167 0.9661267 0.9917030 1.0104725 1.0240006 1.0706381 1.0931083 1.1079950 1.1605233 1.1752907 1.1890658 1.1924998 1.2192323 1.2485325 1.2679847 1.2887401 1.2920826 1.3243056 1.4423773 1.5000976 1.5851077 1.5999552 1.6235905 1.6736492 1.7132536 1.7694525 1.7747700 1.7831689 1.9237860 1.9494183 1.9597916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.84000 7264 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852447 -3.3827609 -3.3822629 -3.3798018 -3.3765038 -3.3758674 -2.0033514 -2.0032580 -2.0032309 -2.0031840 -2.0031363 -2.0030277 -2.0023312 -2.0022954 -2.0022462 -2.0021237 -1.4568832 -0.3949553 -0.3908057 -0.3789359 -0.2430668 -0.1980660 0.2467062 0.2772287 0.2945454 0.3162163 0.3240968 0.3568324 0.3780648 0.4388314 0.4449187 0.4721654 0.4751256 0.4979137 0.5687104 0.5763175 0.5797486 0.6697763 0.7553239 0.7677021 0.9031546 0.9869247 0.9938909 0.9939883 1.0364772 1.0524336 1.0935924 1.1061608 1.1626203 1.1765779 1.1857548 1.1927587 1.2191761 1.2479209 1.2690153 1.2890656 1.2925733 1.3217490 1.4417833 1.5008712 1.5952558 1.6137312 1.6168871 1.6662861 1.7199449 1.7675670 1.7705386 1.7740025 1.9215502 1.9490890 1.9559782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.86000 7265 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828765 -3.3827849 -3.3822493 -3.3821559 -3.3762499 -3.3761157 -2.0033232 -2.0032980 -2.0032202 -2.0031722 -2.0030474 -2.0030448 -2.0022935 -2.0022896 -2.0022078 -2.0021149 -1.4559512 -0.4350373 -0.3760800 -0.3506708 -0.2374731 -0.2011175 0.2121139 0.2513811 0.3290990 0.3315508 0.3334184 0.3377201 0.4147989 0.4344685 0.4370497 0.4440793 0.4511789 0.4709652 0.5820848 0.6184011 0.6459717 0.6854652 0.7038982 0.8069026 0.8732431 0.9050200 0.9056812 0.9923220 1.0226932 1.0820595 1.1227955 1.1228771 1.1585534 1.1750068 1.1990385 1.2230281 1.2286428 1.2636626 1.2953291 1.2973441 1.3236793 1.3510236 1.4168058 1.5295135 1.5374453 1.5723485 1.5998550 1.6416578 1.6740180 1.7766885 1.7937667 1.9042062 1.9242764 1.9955430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.86000 7266 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831778 -3.3827917 -3.3822407 -3.3818548 -3.3762826 -3.3760827 -2.0033456 -2.0032862 -2.0032200 -2.0031516 -2.0030537 -2.0030431 -2.0022925 -2.0022834 -2.0021973 -2.0021096 -1.4560296 -0.4336347 -0.3772882 -0.3510644 -0.2391321 -0.1991668 0.2137961 0.2495123 0.3269209 0.3318419 0.3356033 0.3375680 0.4101693 0.4345490 0.4410581 0.4464026 0.4514624 0.4732146 0.5857985 0.6172512 0.6429399 0.6876805 0.6989666 0.8082324 0.8710186 0.8909280 0.9115495 0.9814483 1.0280682 1.0875722 1.1235413 1.1386889 1.1600658 1.1810944 1.2043172 1.2218308 1.2363617 1.2640917 1.2939382 1.3005785 1.3203753 1.3494364 1.4066959 1.4992662 1.5249161 1.5626812 1.5841946 1.6678425 1.6747964 1.7757137 1.8233282 1.8992773 1.9330903 1.9982907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.86000 7267 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835056 -3.3827616 -3.3822696 -3.3815267 -3.3763148 -3.3760498 -2.0033279 -2.0032738 -2.0032178 -2.0031524 -2.0030639 -2.0030388 -2.0022863 -2.0022746 -2.0021969 -2.0021014 -1.4561091 -0.4315925 -0.3786992 -0.3520215 -0.2403557 -0.1977192 0.2165831 0.2478104 0.3244281 0.3312754 0.3373948 0.3381055 0.4055108 0.4330079 0.4460816 0.4492551 0.4527106 0.4755981 0.5852306 0.6184427 0.6388330 0.6847690 0.6962195 0.8160731 0.8655444 0.8846359 0.9169525 0.9693500 1.0359124 1.0931688 1.1234127 1.1533365 1.1581186 1.1833229 1.2145483 1.2195725 1.2405801 1.2611243 1.2902431 1.3041432 1.3139699 1.3663392 1.3921663 1.4715354 1.5156376 1.5487924 1.5771128 1.6696885 1.6981932 1.7781810 1.8511925 1.8960071 1.9333722 1.9934463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.86000 7268 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838202 -3.3827316 -3.3822986 -3.3812134 -3.3763454 -3.3760199 -2.0033233 -2.0032765 -2.0032225 -2.0031585 -2.0030704 -2.0030266 -2.0022883 -2.0022734 -2.0021996 -2.0020995 -1.4561880 -0.4289423 -0.3802520 -0.3535435 -0.2411918 -0.1967601 0.2205234 0.2464015 0.3220104 0.3297926 0.3371373 0.3405841 0.4010069 0.4316785 0.4487756 0.4523658 0.4562454 0.4781030 0.5808191 0.6206773 0.6334967 0.6791820 0.6956538 0.8283004 0.8582730 0.8861916 0.9185164 0.9611962 1.0450894 1.0966481 1.1255114 1.1526148 1.1685305 1.1816790 1.2158278 1.2252977 1.2429952 1.2513817 1.2812658 1.2979505 1.3278326 1.3766534 1.3902397 1.4468004 1.5088805 1.5349354 1.5764747 1.6696577 1.7159035 1.7901511 1.8682981 1.8984050 1.9247834 1.9816366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.86000 7269 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841143 -3.3827030 -3.3823270 -3.3809223 -3.3763742 -3.3759916 -2.0033321 -2.0032714 -2.0032277 -2.0031558 -2.0030827 -2.0030255 -2.0023149 -2.0022853 -2.0022096 -2.0021118 -1.4562645 -0.4257278 -0.3818752 -0.3556267 -0.2417058 -0.1962385 0.2255922 0.2453716 0.3198279 0.3274195 0.3365222 0.3431178 0.3967642 0.4306388 0.4497265 0.4555774 0.4611146 0.4807242 0.5746510 0.6199610 0.6279956 0.6738645 0.6969844 0.8405464 0.8554665 0.8912087 0.9142382 0.9610082 1.0546424 1.0972502 1.1305169 1.1482084 1.1744177 1.1832181 1.2087923 1.2311213 1.2381136 1.2453240 1.2712200 1.2959545 1.3300311 1.3769537 1.4164553 1.4257238 1.5019996 1.5257481 1.5796157 1.6699926 1.7232600 1.8119739 1.8698844 1.8919832 1.9290459 1.9541949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 973.360 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.64000 0.86000 7270 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843824 -3.3826762 -3.3823524 -3.3806554 -3.3764007 -3.3759654 -2.0033539 -2.0032674 -2.0032269 -2.0031569 -2.0030888 -2.0030214 -2.0023195 -2.0022796 -2.0022109 -2.0021144 -1.4563368 -0.4220058 -0.3834932 -0.3582544 -0.2419708 -0.1960752 0.2316843 0.2447728 0.3179571 0.3242563 0.3355379 0.3456031 0.3928776 0.4299475 0.4501045 0.4587602 0.4657556 0.4834437 0.5683954 0.6131191 0.6240314 0.6701775 0.7002961 0.8436868 0.8639212 0.8958995 0.9115618 0.9665826 1.0636931 1.0962702 1.1366542 1.1434617 1.1707594 1.1912564 1.1968121 1.2203124 1.2383925 1.2481015 1.2631683 1.2950147 1.3161857 1.3911601 1.4123129 1.4450187 1.4940149 1.5236502 1.5864709 1.6706714 1.7245585 1.8340724 1.8648279 1.8768900 1.9199619 1.9451808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.86000 7271 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846221 -3.3826530 -3.3823751 -3.3804184 -3.3764241 -3.3759427 -2.0033442 -2.0032694 -2.0032272 -2.0031622 -2.0030969 -2.0030181 -2.0023103 -2.0022868 -2.0022184 -2.0021145 -1.4564030 -0.4178481 -0.3850318 -0.3613967 -0.2420592 -0.1961761 0.2385375 0.2447011 0.3163398 0.3204809 0.3341770 0.3479640 0.3893920 0.4296641 0.4500972 0.4617699 0.4695579 0.4862147 0.5631720 0.6036505 0.6186908 0.6680041 0.7056392 0.8397267 0.8764619 0.8974884 0.9208327 0.9742078 1.0708660 1.0944831 1.1376261 1.1415403 1.1666603 1.1792434 1.1973914 1.2095754 1.2363689 1.2510989 1.2592337 1.2933979 1.3030912 1.3797969 1.4324581 1.4689233 1.4891850 1.5275028 1.5961554 1.6714555 1.7226844 1.8342492 1.8517844 1.8818199 1.8926965 1.9552691 1.9924082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.86000 7272 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848285 -3.3826329 -3.3823956 -3.3802149 -3.3764444 -3.3759230 -2.0033375 -2.0032722 -2.0032285 -2.0031699 -2.0031053 -2.0030122 -2.0023082 -2.0022995 -2.0022228 -2.0021090 -1.4564613 -0.4133483 -0.3864217 -0.3649977 -0.2420370 -0.1964403 0.2436587 0.2473886 0.3140737 0.3171074 0.3324941 0.3501209 0.3863711 0.4298486 0.4496198 0.4644923 0.4722535 0.4889698 0.5597723 0.5940434 0.6112778 0.6666745 0.7128672 0.8305556 0.8875297 0.9043460 0.9374900 0.9820112 1.0746452 1.0910494 1.1321031 1.1424910 1.1551941 1.1700867 1.1955130 1.2045528 1.2304379 1.2537122 1.2605121 1.2894557 1.2969381 1.3631897 1.4520634 1.4841893 1.4979217 1.5383559 1.6079464 1.6727945 1.7188306 1.8175216 1.8347052 1.8589315 1.9107193 1.9573316 1.9800477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 702.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.70000 0.86000 7273 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849971 -3.3826166 -3.3824116 -3.3800490 -3.3764613 -3.3759069 -2.0033403 -2.0032713 -2.0032265 -2.0031767 -2.0031172 -2.0030182 -2.0023077 -2.0023041 -2.0022247 -2.0021119 -1.4565101 -0.4086334 -0.3876011 -0.3689640 -0.2419589 -0.1967745 0.2444196 0.2551253 0.3094034 0.3159560 0.3305915 0.3519890 0.3838800 0.4305461 0.4485545 0.4668163 0.4738262 0.4915878 0.5586713 0.5853453 0.6026198 0.6657213 0.7217149 0.8177298 0.8966411 0.9181637 0.9577361 0.9890789 1.0710194 1.0866030 1.1260847 1.1334625 1.1457784 1.1682283 1.1903230 1.2027508 1.2259769 1.2552028 1.2638015 1.2862467 1.2949131 1.3479172 1.4550229 1.4982423 1.5194770 1.5557449 1.6196933 1.6758997 1.7132484 1.7997370 1.8134086 1.8363456 1.9243365 1.9564401 1.9706074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.86000 7274 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851264 -3.3826036 -3.3824238 -3.3799215 -3.3764735 -3.3758951 -2.0033443 -2.0032660 -2.0032159 -2.0031746 -2.0031221 -2.0030212 -2.0023072 -2.0023030 -2.0022428 -2.0021171 -1.4565480 -0.4039022 -0.3885146 -0.3731282 -0.2418668 -0.1970977 0.2448549 0.2634728 0.3035436 0.3158265 0.3286479 0.3534842 0.3819676 0.4317400 0.4468936 0.4686537 0.4745335 0.4938929 0.5599701 0.5782293 0.5935682 0.6649818 0.7318601 0.8034905 0.9036748 0.9370487 0.9797592 0.9950140 1.0557989 1.0858267 1.1084891 1.1235728 1.1491051 1.1652456 1.1897941 1.1986555 1.2246522 1.2547961 1.2673855 1.2867520 1.2936123 1.3348229 1.4526584 1.5049197 1.5497340 1.5753542 1.6274368 1.6816561 1.7071520 1.7841955 1.7941417 1.8142576 1.9257482 1.9538833 1.9629235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.86000 7275 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852138 -3.3825956 -3.3824320 -3.3798355 -3.3764816 -3.3758878 -2.0033460 -2.0032622 -2.0032329 -2.0031719 -2.0031267 -2.0030255 -2.0023082 -2.0023039 -2.0022402 -2.0021214 -1.4565739 -0.3995470 -0.3891083 -0.3771323 -0.2417904 -0.1973479 0.2452060 0.2717012 0.2971051 0.3161019 0.3269373 0.3545304 0.3806728 0.4332666 0.4448959 0.4699236 0.4747406 0.4956499 0.5633726 0.5732424 0.5848040 0.6644523 0.7427936 0.7894381 0.9085369 0.9591271 0.9969514 1.0045314 1.0350283 1.0838117 1.0864809 1.1196477 1.1525032 1.1646252 1.1902677 1.1940407 1.2246685 1.2533033 1.2706178 1.2886085 1.2934826 1.3242459 1.4502870 1.5081340 1.5780517 1.5948903 1.6279951 1.6822769 1.7079872 1.7722204 1.7798601 1.7938065 1.9228493 1.9482108 1.9557957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1565.782 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.76000 0.86000 7276 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852582 -3.3825915 -3.3824363 -3.3797931 -3.3764860 -3.3758837 -2.0033602 -2.0032629 -2.0032323 -2.0031847 -2.0031317 -2.0030241 -2.0023357 -2.0023067 -2.0022448 -2.0021242 -1.4565871 -0.3965329 -0.3893416 -0.3800382 -0.2417479 -0.1974835 0.2454057 0.2788184 0.2909307 0.3164199 0.3258758 0.3550687 0.3800202 0.4345683 0.4432894 0.4705673 0.4747630 0.4966103 0.5675875 0.5715165 0.5770160 0.6641721 0.7526477 0.7779283 0.9110468 0.9826446 0.9998941 1.0071034 1.0313000 1.0595994 1.0870020 1.1174361 1.1532711 1.1673491 1.1865325 1.1938191 1.2248812 1.2520797 1.2727160 1.2887106 1.2955788 1.3174558 1.4490257 1.5095384 1.5955764 1.6128748 1.6232610 1.6739055 1.7162382 1.7659619 1.7714804 1.7798299 1.9198136 1.9458113 1.9500824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.88000 7277 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826281 -3.3824071 -3.3823119 -3.3762159 -3.3761485 -2.0033275 -2.0033018 -2.0032076 -2.0031592 -2.0030495 -2.0030406 -2.0022938 -2.0022883 -2.0022006 -2.0021108 -1.4558932 -0.4358751 -0.3751809 -0.3505851 -0.2355098 -0.2034885 0.2112431 0.2535990 0.3299123 0.3303255 0.3324893 0.3380209 0.4193167 0.4298984 0.4377076 0.4423796 0.4512254 0.4691802 0.5760591 0.6204126 0.6505039 0.6802539 0.7085457 0.8091996 0.8772354 0.9088429 0.9097709 0.9989456 1.0239416 1.0741777 1.1114691 1.1190655 1.1519599 1.1680495 1.1966839 1.2175820 1.2237239 1.2647532 1.2947169 1.2986525 1.3185066 1.3666350 1.4239190 1.5529450 1.5583382 1.5816389 1.6104715 1.6212123 1.6757888 1.7585555 1.7847709 1.9075439 1.9105174 1.9886618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.88000 7278 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830253 -3.3826353 -3.3823982 -3.3820080 -3.3762490 -3.3761158 -2.0033217 -2.0032914 -2.0032122 -2.0031511 -2.0030457 -2.0030440 -2.0022913 -2.0022828 -2.0021947 -2.0021102 -1.4559335 -0.4349289 -0.3760569 -0.3509211 -0.2374047 -0.2010322 0.2120669 0.2512825 0.3289268 0.3314984 0.3332087 0.3383117 0.4145807 0.4323651 0.4390362 0.4443451 0.4509798 0.4711498 0.5801274 0.6188140 0.6478314 0.6832411 0.7024336 0.8094145 0.8742950 0.8937992 0.9162945 0.9925289 1.0271248 1.0785764 1.1174004 1.1294952 1.1541105 1.1769798 1.2010892 1.2229880 1.2279443 1.2633685 1.2943933 1.2998852 1.3200679 1.3577664 1.4144603 1.5296953 1.5394432 1.5735806 1.5986595 1.6404231 1.6742159 1.7757371 1.7934026 1.9010121 1.9246005 1.9968029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.88000 7279 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826050 -3.3824278 -3.3816743 -3.3762819 -3.3760831 -2.0033452 -2.0032871 -2.0032196 -2.0031515 -2.0030518 -2.0030417 -2.0022922 -2.0022834 -2.0021975 -2.0021092 -1.4559767 -0.4333291 -0.3771677 -0.3518156 -0.2388419 -0.1990787 0.2139747 0.2491064 0.3263431 0.3317852 0.3354398 0.3386361 0.4097451 0.4314626 0.4435435 0.4469431 0.4513727 0.4732752 0.5810213 0.6190029 0.6437741 0.6813731 0.6981926 0.8160662 0.8684721 0.8856443 0.9231915 0.9817986 1.0335713 1.0845052 1.1169032 1.1434755 1.1527345 1.1833306 1.2091515 1.2214272 1.2365610 1.2604641 1.2928934 1.3071458 1.3104693 1.3653093 1.4008970 1.5002102 1.5286190 1.5659643 1.5823857 1.6648667 1.6782761 1.7753985 1.8210669 1.8960506 1.9318223 1.9974766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 615.675 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.58000 0.88000 7280 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836822 -3.3825743 -3.3824581 -3.3813522 -3.3763133 -3.3760511 -2.0033270 -2.0032803 -2.0032155 -2.0031581 -2.0030581 -2.0030291 -2.0022851 -2.0022759 -2.0021960 -2.0021004 -1.4560216 -0.4311003 -0.3784643 -0.3532677 -0.2398526 -0.1976417 0.2170644 0.2472113 0.3237633 0.3310972 0.3378302 0.3386986 0.4050611 0.4300927 0.4469090 0.4498792 0.4537071 0.4755599 0.5782062 0.6208374 0.6378616 0.6766239 0.6960188 0.8278484 0.8597469 0.8859482 0.9278411 0.9717478 1.0419526 1.0897394 1.1172279 1.1462604 1.1612477 1.1833173 1.2185201 1.2205757 1.2414311 1.2546647 1.2872337 1.2987626 1.3215482 1.3845783 1.3848690 1.4728336 1.5209726 1.5525098 1.5772697 1.6705487 1.6981713 1.7796410 1.8448582 1.8950302 1.9287431 1.9886168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.88000 7281 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839880 -3.3825449 -3.3824876 -3.3810501 -3.3763430 -3.3760219 -2.0033336 -2.0032768 -2.0032280 -2.0031620 -2.0030801 -2.0030261 -2.0023157 -2.0022897 -2.0022056 -2.0021121 -1.4560671 -0.4282787 -0.3798840 -0.3552723 -0.2404928 -0.1966944 0.2213611 0.2456900 0.3214118 0.3293600 0.3383432 0.3403344 0.4006303 0.4288615 0.4480256 0.4529584 0.4582340 0.4779907 0.5729841 0.6220234 0.6300907 0.6715064 0.6960495 0.8414230 0.8545015 0.8900981 0.9265720 0.9679849 1.0510495 1.0920428 1.1210082 1.1429187 1.1731020 1.1806739 1.2133224 1.2289908 1.2408343 1.2477427 1.2752121 1.2958055 1.3329644 1.3747487 1.4093349 1.4484059 1.5146930 1.5392526 1.5786365 1.6714938 1.7143394 1.7933687 1.8568276 1.8993273 1.9184366 1.9678629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.88000 7282 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842696 -3.3825169 -3.3825146 -3.3807699 -3.3763704 -3.3759943 -2.0033446 -2.0032720 -2.0032267 -2.0031543 -2.0030733 -2.0030132 -2.0023178 -2.0022808 -2.0022052 -2.0021093 -1.4561118 -0.4249129 -0.3813557 -0.3578138 -0.2408334 -0.1961754 0.2268168 0.2446008 0.3193835 0.3266410 0.3376194 0.3428054 0.3965537 0.4279040 0.4483107 0.4560707 0.4630850 0.4805652 0.5670172 0.6174750 0.6238849 0.6674796 0.6984476 0.8454609 0.8631546 0.8963493 0.9203946 0.9717046 1.0599077 1.0920938 1.1277235 1.1395879 1.1736657 1.1863109 1.2047862 1.2249911 1.2376720 1.2489594 1.2655352 1.2952056 1.3257341 1.3855282 1.4266071 1.4388896 1.5075749 1.5317428 1.5841951 1.6720746 1.7219694 1.8158627 1.8565314 1.8893936 1.9257657 1.9365639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.88000 7283 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845249 -3.3825399 -3.3824924 -3.3805178 -3.3763957 -3.3759697 -2.0033434 -2.0032780 -2.0032293 -2.0031606 -2.0030690 -2.0030266 -2.0023234 -2.0022768 -2.0022066 -2.0021187 -1.4561543 -0.4210651 -0.3828062 -0.3608673 -0.2409505 -0.1960002 0.2332981 0.2439718 0.3176893 0.3230523 0.3364702 0.3452063 0.3928653 0.4272877 0.4482363 0.4590879 0.4673327 0.4832509 0.5615613 0.6071601 0.6193767 0.6646697 0.7032586 0.8433463 0.8783657 0.9025681 0.9183505 0.9788488 1.0672711 1.0914604 1.1338670 1.1365860 1.1687414 1.1880292 1.1951755 1.2136297 1.2370342 1.2517172 1.2604110 1.2944959 1.3111772 1.3902361 1.4285753 1.4644578 1.5006926 1.5303471 1.5925402 1.6723087 1.7237325 1.8334236 1.8542032 1.8745456 1.9028977 1.9406537 1.9905989 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 0.88000 7284 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847485 -3.3825613 -3.3824709 -3.3802973 -3.3764174 -3.3759487 -2.0033501 -2.0032788 -2.0032310 -2.0031662 -2.0030942 -2.0030147 -2.0023131 -2.0022886 -2.0022183 -2.0021153 -1.4561932 -0.4168152 -0.3841645 -0.3643867 -0.2409179 -0.1960706 0.2403515 0.2440520 0.3160490 0.3189995 0.3349468 0.3474614 0.3896292 0.4270787 0.4477867 0.4618857 0.4706115 0.4859957 0.5575598 0.5963568 0.6127330 0.6626579 0.7102396 0.8380835 0.8915836 0.9072519 0.9287452 0.9866821 1.0721019 1.0902068 1.1336824 1.1368458 1.1644218 1.1704201 1.1970524 1.2051964 1.2322850 1.2547613 1.2609160 1.2930446 1.3001817 1.3753311 1.4510333 1.4828066 1.5029377 1.5352858 1.6034564 1.6725668 1.7227887 1.8243764 1.8473672 1.8693227 1.8886655 1.9497704 1.9771716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1114.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.16000 0.68000 0.88000 7285 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849363 -3.3825792 -3.3824527 -3.3801120 -3.3764356 -3.3759306 -2.0033403 -2.0032762 -2.0032265 -2.0031710 -2.0031042 -2.0030069 -2.0023251 -2.0022863 -2.0022232 -2.0021046 -1.4562271 -0.4122673 -0.3853661 -0.3682986 -0.2408018 -0.1962868 0.2431375 0.2493969 0.3122972 0.3167295 0.3331433 0.3494822 0.3868946 0.4273262 0.4468551 0.4643579 0.4727721 0.4887126 0.5556356 0.5863620 0.6044459 0.6610846 0.7189662 0.8284383 0.9018030 0.9169446 0.9467264 0.9939895 1.0739028 1.0856780 1.1305254 1.1358621 1.1495958 1.1642041 1.1914709 1.2033685 1.2283183 1.2576892 1.2642199 1.2891292 1.2959990 1.3584854 1.4627215 1.4977404 1.5172945 1.5490702 1.6155062 1.6735092 1.7198886 1.8075765 1.8276814 1.8459149 1.9090871 1.9521093 1.9655233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.70000 0.88000 7286 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825935 -3.3824385 -3.3799655 -3.3764506 -3.3759170 -2.0033452 -2.0032853 -2.0032259 -2.0031787 -2.0031125 -2.0030159 -2.0023114 -2.0023071 -2.0022416 -2.0021156 -1.4562549 -0.4075717 -0.3863551 -0.3724789 -0.2406568 -0.1965577 0.2434648 0.2578548 0.3064238 0.3162692 0.3312116 0.3511805 0.3847105 0.4280371 0.4453930 0.4663986 0.4739251 0.4912455 0.5560713 0.5778348 0.5954085 0.6598165 0.7289994 0.8158717 0.9095492 0.9327880 0.9679075 1.0001881 1.0674742 1.0806499 1.1206161 1.1281394 1.1451072 1.1587564 1.1895652 1.2000668 1.2273894 1.2589126 1.2684034 1.2870910 1.2944992 1.3429225 1.4615959 1.5106362 1.5402662 1.5693043 1.6259530 1.6766208 1.7153010 1.7910243 1.8056970 1.8249290 1.9199879 1.9510488 1.9569589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1204.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1248.717 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.72000 0.88000 7287 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851943 -3.3826037 -3.3824279 -3.3798585 -3.3764604 -3.3759067 -2.0033471 -2.0032755 -2.0032155 -2.0031693 -2.0031153 -2.0030182 -2.0023097 -2.0023078 -2.0022357 -2.0021120 -1.4562755 -0.4029886 -0.3870834 -0.3766907 -0.2405247 -0.1968073 0.2437310 0.2666592 0.2996318 0.3163642 0.3293920 0.3524709 0.3831214 0.4291279 0.4435627 0.4679271 0.4744057 0.4933777 0.5587871 0.5712797 0.5863635 0.6588598 0.7398183 0.8024240 0.9151869 0.9528448 0.9899623 1.0054357 1.0495556 1.0807016 1.0966977 1.1273848 1.1459339 1.1557785 1.1907295 1.1956412 1.2281454 1.2581269 1.2725524 1.2887688 1.2941762 1.3294102 1.4588010 1.5154976 1.5685933 1.5904036 1.6306981 1.6821274 1.7108972 1.7772359 1.7875477 1.8046353 1.9204092 1.9470913 1.9505064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.88000 7288 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852603 -3.3826099 -3.3824220 -3.3797936 -3.3764665 -3.3759015 -2.0033454 -2.0032801 -2.0032304 -2.0031764 -2.0031216 -2.0030056 -2.0023252 -2.0023030 -2.0022396 -2.0021187 -1.4562882 -0.3991083 -0.3875101 -0.3803666 -0.2404344 -0.1969798 0.2439307 0.2754547 0.2921280 0.3166538 0.3280176 0.3532790 0.3821582 0.4302847 0.4418352 0.4688722 0.4745458 0.4948292 0.5634044 0.5671512 0.5778851 0.6582581 0.7502468 0.7901548 0.9186813 0.9751805 1.0040458 1.0148237 1.0304418 1.0713817 1.0815270 1.1276040 1.1422930 1.1596496 1.1881693 1.1947230 1.2292619 1.2566400 1.2759309 1.2892138 1.2973487 1.3181552 1.4567581 1.5175820 1.5909852 1.6105132 1.6288491 1.6816190 1.7128326 1.7678040 1.7749680 1.7879968 1.9178440 1.9425964 1.9452379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 994.203 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.76000 0.88000 7289 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852827 -3.3826119 -3.3824203 -3.3797721 -3.3764688 -3.3758997 -2.0033513 -2.0032919 -2.0032296 -2.0031869 -2.0031264 -2.0029948 -2.0023439 -2.0023000 -2.0022427 -2.0021165 -1.4562924 -0.3973769 -0.3876323 -0.3820512 -0.2404024 -0.1970411 0.2440053 0.2836067 0.2844206 0.3168091 0.3274908 0.3535542 0.3818359 0.4308365 0.4410677 0.4691919 0.4745661 0.4953487 0.5655718 0.5684672 0.5716875 0.6580515 0.7557779 0.7839734 0.9198715 0.9936689 1.0032051 1.0086081 1.0386668 1.0521031 1.0818030 1.1279451 1.1403242 1.1621711 1.1856741 1.1952164 1.2298101 1.2558795 1.2773919 1.2888038 1.3012216 1.3120261 1.4560547 1.5182005 1.6000772 1.6212781 1.6258923 1.6772548 1.7167153 1.7646513 1.7699697 1.7810229 1.9164349 1.9418706 1.9421295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.90000 7290 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825637 -3.3824709 -3.3824689 -3.3761822 -3.3761821 -2.0033250 -2.0033057 -2.0032084 -2.0031586 -2.0030379 -2.0030299 -2.0022950 -2.0022882 -2.0021936 -2.0021066 -1.4558742 -0.4362528 -0.3746173 -0.3505569 -0.2332618 -0.2064093 0.2112294 0.2562948 0.3281518 0.3281585 0.3343252 0.3379121 0.4238239 0.4253867 0.4387816 0.4411428 0.4517209 0.4676421 0.5704417 0.6226554 0.6541334 0.6743294 0.7147109 0.8123240 0.8822893 0.9131543 0.9134536 1.0008238 1.0259195 1.0677723 1.0997401 1.1156774 1.1450848 1.1600442 1.1939718 1.2074216 1.2239236 1.2674383 1.2944275 1.2997804 1.3136998 1.3823731 1.4312729 1.5691343 1.5696371 1.5854841 1.6053668 1.6421333 1.6773397 1.7308573 1.7885551 1.8941996 1.9114674 1.9787550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.90000 7291 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828704 -3.3825563 -3.3824781 -3.3821638 -3.3762160 -3.3761485 -2.0033282 -2.0033029 -2.0032100 -2.0031658 -2.0030491 -2.0030405 -2.0022945 -2.0022883 -2.0022024 -2.0021113 -1.4558755 -0.4357705 -0.3751482 -0.3508345 -0.2354015 -0.2034611 0.2111968 0.2535190 0.3295908 0.3306818 0.3318752 0.3387473 0.4190115 0.4288031 0.4387208 0.4427331 0.4509946 0.4693101 0.5745297 0.6206583 0.6518702 0.6779955 0.7076652 0.8114120 0.8787348 0.8971738 0.9208183 0.9993401 1.0280093 1.0702937 1.1097534 1.1216431 1.1465313 1.1714850 1.1981553 1.2163947 1.2236047 1.2653473 1.2942580 1.3001123 1.3169191 1.3708218 1.4218321 1.5534138 1.5601575 1.5828776 1.6097341 1.6196962 1.6760862 1.7589626 1.7829166 1.8997649 1.9158350 1.9897960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.90000 7292 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832101 -3.3825865 -3.3824480 -3.3818250 -3.3762487 -3.3761158 -2.0033303 -2.0032965 -2.0032084 -2.0031590 -2.0030449 -2.0030435 -2.0022918 -2.0022836 -2.0021950 -2.0021071 -1.4558807 -0.4346250 -0.3759333 -0.3516666 -0.2370769 -0.2009935 0.2121927 0.2508478 0.3282228 0.3313361 0.3331840 0.3395669 0.4139873 0.4293029 0.4417311 0.4450582 0.4506699 0.4711483 0.5763673 0.6199775 0.6481417 0.6769245 0.7023683 0.8165325 0.8727023 0.8874576 0.9288062 0.9921306 1.0325529 1.0756825 1.1114124 1.1326451 1.1450627 1.1824616 1.2045458 1.2226794 1.2272113 1.2625474 1.2938871 1.3052745 1.3130556 1.3693566 1.4088438 1.5300579 1.5438591 1.5762321 1.5971034 1.6387448 1.6770494 1.7753502 1.7913108 1.8952893 1.9266897 1.9965538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.90000 7293 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835399 -3.3826180 -3.3824167 -3.3814956 -3.3762806 -3.3760836 -2.0033307 -2.0032863 -2.0032140 -2.0031580 -2.0030543 -2.0030344 -2.0022868 -2.0022788 -2.0021938 -2.0021077 -1.4558894 -0.4328344 -0.3769388 -0.3530491 -0.2382977 -0.1990513 0.2143601 0.2484341 0.3255309 0.3316845 0.3353463 0.3400155 0.4091067 0.4282872 0.4453013 0.4477716 0.4517371 0.4731658 0.5749790 0.6209751 0.6422457 0.6728439 0.6989544 0.8271412 0.8625936 0.8869168 0.9357519 0.9822920 1.0396643 1.0821629 1.1102998 1.1368692 1.1519878 1.1856674 1.2154020 1.2207250 1.2350631 1.2586139 1.2919864 1.3013968 1.3165141 1.3817432 1.3928744 1.5018023 1.5344305 1.5702076 1.5810762 1.6629477 1.6821709 1.7761650 1.8162012 1.8925119 1.9305096 1.9937729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1296.971 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.58000 0.90000 7294 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838557 -3.3826484 -3.3823866 -3.3811826 -3.3763114 -3.3760529 -2.0033407 -2.0032850 -2.0032265 -2.0031663 -2.0030646 -2.0030325 -2.0022922 -2.0022775 -2.0021958 -2.0021001 -1.4559010 -0.4304285 -0.3781135 -0.3549742 -0.2391066 -0.1976348 0.2177711 0.2463865 0.3230385 0.3308476 0.3376750 0.3400339 0.4045008 0.4270316 0.4466835 0.4506737 0.4555040 0.4753642 0.5708669 0.6224256 0.6337404 0.6681139 0.6976758 0.8411349 0.8547916 0.8902974 0.9383649 0.9756141 1.0479396 1.0867994 1.1119270 1.1340006 1.1653262 1.1835165 1.2170279 1.2254762 1.2375929 1.2535384 1.2815988 1.2958690 1.3308595 1.3777195 1.4030981 1.4751514 1.5276738 1.5557689 1.5792634 1.6718755 1.6983105 1.7822427 1.8355164 1.8946736 1.9240058 1.9788279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.90000 7295 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841495 -3.3826774 -3.3823576 -3.3808911 -3.3763400 -3.3760239 -2.0033337 -2.0032832 -2.0032290 -2.0031570 -2.0030602 -2.0030189 -2.0023158 -2.0022847 -2.0022017 -2.0021117 -1.4559148 -0.4274480 -0.3793935 -0.3574278 -0.2395669 -0.1967046 0.2224257 0.2447710 0.3208641 0.3288247 0.3395649 0.3401302 0.4002357 0.4259080 0.4468219 0.4536527 0.4603659 0.4777369 0.5654150 0.6212133 0.6241888 0.6640812 0.6988809 0.8471799 0.8607906 0.8957170 0.9337633 0.9768051 1.0562493 1.0882634 1.1180160 1.1307631 1.1764710 1.1810753 1.2108033 1.2282380 1.2353354 1.2516036 1.2695703 1.2952740 1.3330768 1.3783328 1.4283861 1.4525520 1.5215127 1.5435104 1.5832411 1.6735794 1.7135743 1.7975256 1.8436119 1.9011792 1.9121990 1.9524331 1.9998358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.90000 7296 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844195 -3.3827035 -3.3823317 -3.3806249 -3.3763663 -3.3759982 -2.0033538 -2.0032839 -2.0032310 -2.0031634 -2.0030624 -2.0030092 -2.0023221 -2.0022796 -2.0022032 -2.0021123 -1.4559299 -0.4239465 -0.3807091 -0.3603871 -0.2397540 -0.1961910 0.2282503 0.2436139 0.3190466 0.3257188 0.3386887 0.3425288 0.3963705 0.4250434 0.4465898 0.4565985 0.4649620 0.4802654 0.5599347 0.6105009 0.6202076 0.6609239 0.7027811 0.8454461 0.8780344 0.9025775 0.9268601 0.9832099 1.0632588 1.0886080 1.1251683 1.1287153 1.1735166 1.1881466 1.1998814 1.2183932 1.2355328 1.2529625 1.2627352 1.2951189 1.3199572 1.3922104 1.4362468 1.4582052 1.5142174 1.5372421 1.5904384 1.6737792 1.7213656 1.8199183 1.8422716 1.8867849 1.9194083 1.9231474 1.9873647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.64000 0.90000 7297 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846597 -3.3827265 -3.3823089 -3.3803876 -3.3763894 -3.3759749 -2.0033424 -2.0032815 -2.0032268 -2.0031615 -2.0030658 -2.0030152 -2.0023157 -2.0022768 -2.0022051 -2.0021152 -1.4559453 -0.4199924 -0.3819892 -0.3638144 -0.2397460 -0.1960037 0.2350755 0.2429375 0.3175451 0.3217210 0.3373715 0.3448580 0.3929444 0.4245158 0.4460766 0.4594051 0.4687636 0.4829206 0.5554653 0.5986290 0.6144697 0.6584114 0.7091803 0.8430512 0.8944681 0.9100306 0.9260147 0.9909801 1.0680329 1.0891994 1.1259704 1.1317360 1.1684496 1.1807758 1.1966052 1.2082083 1.2322412 1.2559827 1.2619194 1.2946821 1.3063518 1.3881922 1.4479557 1.4811075 1.5109866 1.5370774 1.6000641 1.6733406 1.7241780 1.8263647 1.8500080 1.8714064 1.8874482 1.9362749 1.9748006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 990.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.66000 0.90000 7298 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848656 -3.3827465 -3.3822893 -3.3801848 -3.3764095 -3.3759552 -2.0033465 -2.0032798 -2.0032327 -2.0031681 -2.0030929 -2.0030124 -2.0023082 -2.0023044 -2.0022193 -2.0021119 -1.4559600 -0.4156745 -0.3831671 -0.3676496 -0.2396177 -0.1960428 0.2415147 0.2438834 0.3153419 0.3179617 0.3357174 0.3470092 0.3899932 0.4243780 0.4451894 0.4619551 0.4715197 0.4856304 0.5527665 0.5874849 0.6066980 0.6563216 0.7175737 0.8372614 0.9068821 0.9179272 0.9374023 0.9983936 1.0706289 1.0881662 1.1248288 1.1321529 1.1606956 1.1666068 1.1940319 1.2032046 1.2286842 1.2594217 1.2645776 1.2927398 1.2977491 1.3721463 1.4673431 1.4939966 1.5211804 1.5446661 1.6113702 1.6728136 1.7242217 1.8132823 1.8423682 1.8569141 1.8870930 1.9440964 1.9623503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.90000 7299 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850348 -3.3827628 -3.3822730 -3.3800192 -3.3764259 -3.3759399 -2.0033459 -2.0032846 -2.0032243 -2.0031723 -2.0030977 -2.0030033 -2.0023140 -2.0023047 -2.0022319 -2.0021070 -1.4559730 -0.4111117 -0.3841834 -0.3717980 -0.2394350 -0.1962100 0.2420993 0.2516056 0.3100435 0.3168992 0.3338632 0.3488913 0.3875675 0.4246629 0.4438610 0.4641482 0.4732055 0.4882784 0.5522711 0.5776975 0.5978350 0.6545732 0.7274116 0.8274558 0.9154331 0.9304023 0.9564281 1.0047131 1.0714799 1.0816240 1.1225462 1.1274226 1.1466501 1.1611430 1.1899286 1.2009804 1.2281192 1.2620528 1.2688924 1.2888893 1.2954726 1.3552460 1.4707183 1.5118537 1.5351691 1.5636396 1.6228348 1.6733781 1.7221763 1.7976769 1.8198678 1.8350762 1.9066592 1.9460556 1.9519542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 981.475 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.70000 0.90000 7300 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851642 -3.3827752 -3.3822609 -3.3798921 -3.3764384 -3.3759280 -2.0033516 -2.0032933 -2.0032226 -2.0031779 -2.0031049 -2.0030032 -2.0023154 -2.0023062 -2.0022335 -2.0021075 -1.4559837 -0.4064907 -0.3849881 -0.3760936 -0.2392512 -0.1964177 0.2421994 0.2603620 0.3034382 0.3167635 0.3320140 0.3504097 0.3857100 0.4253329 0.4421691 0.4658869 0.4740488 0.4906791 0.5540408 0.5697489 0.5887152 0.6531864 0.7381338 0.8153562 0.9216622 0.9478286 0.9780441 1.0097907 1.0627468 1.0764729 1.1079959 1.1224112 1.1459138 1.1537377 1.1906971 1.1969792 1.2296654 1.2625139 1.2736351 1.2886496 1.2946647 1.3394869 1.4677353 1.5215798 1.5585040 1.5863608 1.6310639 1.6769909 1.7184978 1.7832201 1.7981493 1.8151878 1.9152362 1.9436066 1.9455162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.90000 7301 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852516 -3.3827833 -3.3822526 -3.3798057 -3.3764464 -3.3759194 -2.0033470 -2.0032920 -2.0032118 -2.0031718 -2.0031119 -2.0029983 -2.0023130 -2.0023113 -2.0022341 -2.0021087 -1.4559911 -0.4021808 -0.3855403 -0.3801842 -0.2391065 -0.1965965 0.2423167 0.2692125 0.2961363 0.3169501 0.3304538 0.3514796 0.3844537 0.4262165 0.4404245 0.4670988 0.4743801 0.4925646 0.5577747 0.5640981 0.5800162 0.6522208 0.7488746 0.8031137 0.9259338 0.9684007 0.9988439 1.0148821 1.0436684 1.0764853 1.0844691 1.1234718 1.1440162 1.1533369 1.1898442 1.1952092 1.2315523 1.2612070 1.2782352 1.2904071 1.2965673 1.3255582 1.4649536 1.5248347 1.5833137 1.6077629 1.6329466 1.6826285 1.7152474 1.7720725 1.7812426 1.7971432 1.9151816 1.9387379 1.9413416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 948.700 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.24000 0.74000 0.90000 7302 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852959 -3.3827876 -3.3822488 -3.3797628 -3.3764507 -3.3759163 -2.0033512 -2.0032984 -2.0032280 -2.0031862 -2.0031181 -2.0029905 -2.0023456 -2.0023015 -2.0022405 -2.0021150 -1.4559950 -0.3991263 -0.3858067 -0.3831433 -0.2390277 -0.1966982 0.2423949 0.2773221 0.2888407 0.3171591 0.3295262 0.3520332 0.3838222 0.4269076 0.4392294 0.4677143 0.4744776 0.4936176 0.5610425 0.5626762 0.5727152 0.6517218 0.7571870 0.7939013 0.9281286 0.9892407 1.0080462 1.0188940 1.0344227 1.0588692 1.0784645 1.1253773 1.1390203 1.1572840 1.1861145 1.1962458 1.2329221 1.2597909 1.2815612 1.2894549 1.3034976 1.3134878 1.4633792 1.5260045 1.5992135 1.6237865 1.6305348 1.6828221 1.7162267 1.7657429 1.7711698 1.7854151 1.9135193 1.9356806 1.9381018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 701.825 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 0.92000 7303 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826260 -3.3824068 -3.3823139 -3.3762156 -3.3761484 -2.0033198 -2.0032980 -2.0032088 -2.0031578 -2.0030418 -2.0030386 -2.0022955 -2.0022875 -2.0021813 -2.0021063 -1.4558945 -0.4361674 -0.3743932 -0.3505864 -0.2307342 -0.2098461 0.2120356 0.2594649 0.3250300 0.3261346 0.3366278 0.3374039 0.4207804 0.4284760 0.4402703 0.4403937 0.4526054 0.4663769 0.5654052 0.6251801 0.6569848 0.6678585 0.7220252 0.8161830 0.8881424 0.9156083 0.9188111 0.9998184 1.0257427 1.0628095 1.0881012 1.1127568 1.1380030 1.1513598 1.1908701 1.2005123 1.2237208 1.2703095 1.2943874 1.3009279 1.3093966 1.3968050 1.4389467 1.5497963 1.5838088 1.5872533 1.6343374 1.6633129 1.6786548 1.7079733 1.7941364 1.8762176 1.9155151 1.9675987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.060 135.661 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.92000 7304 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827140 -3.3827132 -3.3823211 -3.3823199 -3.3761823 -3.3761822 -2.0033258 -2.0033065 -2.0032108 -2.0031652 -2.0030375 -2.0030298 -2.0022955 -2.0022883 -2.0021955 -2.0021071 -1.4558565 -0.4361512 -0.3745768 -0.3508061 -0.2331116 -0.2064353 0.2111749 0.2562228 0.3274401 0.3288666 0.3334363 0.3389586 0.4234066 0.4247002 0.4393942 0.4416316 0.4514762 0.4677186 0.5692774 0.6228002 0.6550229 0.6721204 0.7143521 0.8142055 0.8840739 0.9009917 0.9250446 1.0014867 1.0294332 1.0635463 1.0997893 1.1167655 1.1380733 1.1652400 1.1952444 1.2064382 1.2238150 1.2682028 1.2942113 1.3008489 1.3129809 1.3851365 1.4294575 1.5671214 1.5753991 1.5835469 1.6060529 1.6407245 1.6782981 1.7310845 1.7868910 1.8891275 1.9145667 1.9797457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.92000 7305 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830571 -3.3827444 -3.3822909 -3.3819780 -3.3762151 -3.3761488 -2.0033275 -2.0033000 -2.0032051 -2.0031587 -2.0030470 -2.0030392 -2.0022919 -2.0022840 -2.0021920 -2.0021072 -1.4558228 -0.4354678 -0.3750218 -0.3515770 -0.2350367 -0.2034623 0.2112555 0.2530420 0.3291377 0.3304387 0.3315174 0.3402801 0.4181870 0.4264220 0.4408837 0.4436857 0.4505535 0.4692437 0.5716548 0.6213743 0.6517014 0.6718098 0.7082603 0.8176070 0.8780550 0.8899783 0.9338250 0.9985859 1.0330948 1.0671736 1.1066152 1.1218951 1.1361575 1.1799222 1.2009249 1.2164515 1.2233931 1.2657198 1.2942307 1.3043984 1.3132157 1.3780747 1.4165595 1.5532616 1.5652110 1.5849774 1.6090400 1.6174571 1.6794982 1.7577960 1.7818284 1.8909174 1.9218412 1.9901908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.92000 7306 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833942 -3.3827771 -3.3822594 -3.3816428 -3.3762478 -3.3761162 -2.0033303 -2.0032962 -2.0032100 -2.0031657 -2.0030504 -2.0030466 -2.0022860 -2.0022826 -2.0021928 -2.0021066 -1.4557936 -0.4341285 -0.3757104 -0.3528913 -0.2364929 -0.2010043 0.2124630 0.2500860 0.3272638 0.3310451 0.3334293 0.3411505 0.4131003 0.4261570 0.4440092 0.4461406 0.4505058 0.4709633 0.5714121 0.6214577 0.6461317 0.6683024 0.7039142 0.8264693 0.8666494 0.8890349 0.9423832 0.9910715 1.0386140 1.0738664 1.1054382 1.1262189 1.1413838 1.1867981 1.2103964 1.2219558 1.2263685 1.2624968 1.2936624 1.3053697 1.3132787 1.3825450 1.4007198 1.5309714 1.5500786 1.5799485 1.5954658 1.6373455 1.6815071 1.7756404 1.7873690 1.8892276 1.9288902 1.9945396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.92000 7307 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837175 -3.3828091 -3.3822278 -3.3813212 -3.3762792 -3.3760842 -2.0033264 -2.0032922 -2.0032158 -2.0031689 -2.0030547 -2.0030345 -2.0022887 -2.0022790 -2.0021941 -2.0021037 -1.4557691 -0.4321560 -0.3766048 -0.3547380 -0.2375045 -0.1990897 0.2149136 0.2474795 0.3246791 0.3315452 0.3353321 0.3415347 0.4083109 0.4251014 0.4457279 0.4488104 0.4530716 0.4728874 0.5684388 0.6225073 0.6375395 0.6639616 0.7015287 0.8395323 0.8568724 0.8920674 0.9484043 0.9832214 1.0457260 1.0809245 1.1044324 1.1236198 1.1548046 1.1871178 1.2193841 1.2216564 1.2319901 1.2590307 1.2886077 1.2964461 1.3268893 1.3834868 1.3988368 1.5040727 1.5414700 1.5742202 1.5815677 1.6620361 1.6859669 1.7782439 1.8087362 1.8895918 1.9291578 1.9870783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.58000 0.92000 7308 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840236 -3.3828387 -3.3821983 -3.3810191 -3.3763088 -3.3760547 -2.0033561 -2.0032893 -2.0032173 -2.0031678 -2.0030507 -2.0030189 -2.0023164 -2.0022908 -2.0021978 -2.0021121 -1.4557492 -0.4295845 -0.3776521 -0.3571033 -0.2381240 -0.1977047 0.2186519 0.2452994 0.3223892 0.3305353 0.3375647 0.3414228 0.4038799 0.4239313 0.4457033 0.4515914 0.4576841 0.4750114 0.5636700 0.6228161 0.6263853 0.6601015 0.7014965 0.8491426 0.8571903 0.8970231 0.9473002 0.9816326 1.0530909 1.0847907 1.1083355 1.1202869 1.1685089 1.1843775 1.2151383 1.2283391 1.2317728 1.2560589 1.2752276 1.2956412 1.3369936 1.3745847 1.4217276 1.4787987 1.5351158 1.5583554 1.5840143 1.6735051 1.6989869 1.7861647 1.8239758 1.8949627 1.9197932 1.9666296 1.9990630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 0.92000 7309 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843061 -3.3828660 -3.3821716 -3.3807385 -3.3763360 -3.3760271 -2.0033487 -2.0032867 -2.0032308 -2.0031556 -2.0030460 -2.0030090 -2.0023212 -2.0022820 -2.0021970 -2.0021097 -1.4557336 -0.4264595 -0.3787882 -0.3599657 -0.2384208 -0.1967986 0.2236496 0.2435896 0.3204537 0.3281763 0.3399193 0.3408460 0.3998572 0.4229041 0.4452313 0.4543986 0.4624753 0.4773357 0.5583527 0.6136385 0.6210809 0.6568390 0.7042212 0.8469818 0.8746297 0.9032257 0.9399803 0.9870843 1.0595447 1.0859177 1.1157973 1.1184136 1.1782150 1.1820912 1.2072878 1.2229438 1.2327590 1.2558220 1.2662306 1.2956186 1.3283560 1.3861895 1.4463924 1.4603679 1.5288294 1.5473488 1.5898415 1.6755161 1.7133799 1.8025008 1.8294617 1.9022804 1.9069829 1.9372026 1.9837234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.62000 0.92000 7310 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845618 -3.3828910 -3.3821478 -3.3804873 -3.3763609 -3.3760028 -2.0033587 -2.0032971 -2.0032290 -2.0031681 -2.0030611 -2.0030057 -2.0023223 -2.0022819 -2.0022024 -2.0021114 -1.4557217 -0.4228402 -0.3799452 -0.3632932 -0.2384745 -0.1962941 0.2298046 0.2423518 0.3188850 0.3246692 0.3397195 0.3423486 0.3962613 0.4221308 0.4445551 0.4571235 0.4667085 0.4798233 0.5535691 0.6008997 0.6162940 0.6540095 0.7097163 0.8459667 0.8934341 0.9102012 0.9335444 0.9947500 1.0639939 1.0872777 1.1153904 1.1248710 1.1738644 1.1870402 1.1967426 1.2128394 1.2302650 1.2576483 1.2635874 1.2955946 1.3137259 1.3958631 1.4511610 1.4762897 1.5226591 1.5427676 1.5980150 1.6749133 1.7218119 1.8213351 1.8309870 1.8831582 1.9042927 1.9203755 1.9713492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.92000 7311 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847858 -3.3829126 -3.3821268 -3.3802669 -3.3763820 -3.3759811 -2.0033479 -2.0032898 -2.0032229 -2.0031643 -2.0030637 -2.0030131 -2.0023153 -2.0022912 -2.0022010 -2.0021082 -1.4557131 -0.4188017 -0.3810550 -0.3670362 -0.2383642 -0.1960965 0.2368892 0.2416192 0.3175121 0.3203497 0.3382733 0.3446015 0.3931306 0.4216839 0.4436244 0.4596807 0.4700329 0.4824398 0.5501823 0.5887922 0.6091444 0.6515234 0.7175301 0.8435743 0.9107149 0.9180991 0.9342517 1.0021732 1.0666968 1.0885841 1.1148699 1.1281514 1.1685722 1.1747793 1.1965420 1.2038250 1.2272131 1.2611914 1.2653496 1.2952328 1.3017235 1.3866405 1.4675791 1.4929734 1.5264648 1.5443587 1.6080965 1.6734999 1.7257585 1.8146938 1.8503797 1.8674685 1.8737256 1.9313874 1.9602291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.66000 0.92000 7312 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849736 -3.3829311 -3.3821090 -3.3800826 -3.3764007 -3.3759634 -2.0033393 -2.0032984 -2.0032273 -2.0031737 -2.0030716 -2.0030027 -2.0023173 -2.0023071 -2.0022196 -2.0021064 -1.4557071 -0.4144429 -0.3820557 -0.3711197 -0.2381650 -0.1961052 0.2407719 0.2452340 0.3139207 0.3177543 0.3365585 0.3466427 0.3904984 0.4216011 0.4423521 0.4619560 0.4722951 0.4850961 0.5487668 0.5779069 0.6005722 0.6493628 0.7270340 0.8373639 0.9212060 0.9295337 0.9465437 1.0083854 1.0686115 1.0866044 1.1133938 1.1260097 1.1552486 1.1676045 1.1915951 1.2012895 1.2268430 1.2647065 1.2692698 1.2918366 1.2964504 1.3701369 1.4791661 1.5071619 1.5372999 1.5585607 1.6191263 1.6721828 1.7267756 1.8020089 1.8359452 1.8464751 1.8860901 1.9362955 1.9508627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1021.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.68000 0.92000 7313 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851235 -3.3829456 -3.3820947 -3.3799357 -3.3764151 -3.3759496 -2.0033498 -2.0032997 -2.0032224 -2.0031770 -2.0030955 -2.0030008 -2.0023188 -2.0023064 -2.0022307 -2.0021068 -1.4557031 -0.4099060 -0.3828930 -0.3754219 -0.2379409 -0.1962244 0.2406547 0.2536200 0.3077733 0.3173136 0.3347597 0.3483704 0.3884060 0.4218876 0.4407554 0.4638518 0.4735985 0.4876422 0.5495279 0.5687112 0.5914912 0.6475760 0.7376060 0.8275727 0.9278128 0.9444095 0.9661778 1.0131967 1.0691391 1.0783729 1.1101783 1.1169205 1.1454804 1.1617302 1.1907258 1.1981660 1.2290038 1.2663883 1.2743573 1.2889958 1.2956493 1.3532164 1.4771517 1.5247301 1.5506455 1.5824332 1.6291967 1.6728490 1.7255837 1.7886634 1.8117572 1.8259454 1.9039212 1.9350854 1.9445241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.92000 7314 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852323 -3.3829558 -3.3820844 -3.3798289 -3.3764255 -3.3759394 -2.0033522 -2.0032992 -2.0032182 -2.0031783 -2.0030985 -2.0029837 -2.0023183 -2.0023074 -2.0022315 -2.0021043 -1.4557007 -0.4054360 -0.3835246 -0.3797113 -0.2377436 -0.1963722 0.2405990 0.2622196 0.3008935 0.3173366 0.3331176 0.3496908 0.3868854 0.4224539 0.4390314 0.4652821 0.4742109 0.4898508 0.5522611 0.5616534 0.5826670 0.6462336 0.7485077 0.8161933 0.9326430 0.9627206 0.9874776 1.0171675 1.0575236 1.0745091 1.0955066 1.1104026 1.1474500 1.1550930 1.1912122 1.1953746 1.2319915 1.2655935 1.2796117 1.2909901 1.2955964 1.3376291 1.4735120 1.5310355 1.5739081 1.6052981 1.6347781 1.6777138 1.7225744 1.7770652 1.7906792 1.8069958 1.9107793 1.9319459 1.9399290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 877.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.72000 0.92000 7315 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852980 -3.3829622 -3.3820778 -3.3797644 -3.3764312 -3.3759329 -2.0033522 -2.0032975 -2.0032074 -2.0031783 -2.0031034 -2.0029760 -2.0023465 -2.0023066 -2.0022330 -2.0021050 -1.4556994 -0.4016019 -0.3839441 -0.3834053 -0.2376101 -0.1964867 0.2406009 0.2701365 0.2940740 0.3175131 0.3319281 0.3505211 0.3859631 0.4230617 0.4376064 0.4661678 0.4744481 0.4913976 0.5559627 0.5574824 0.5749810 0.6454007 0.7582234 0.8058155 0.9356368 0.9825875 1.0051972 1.0229729 1.0393095 1.0679508 1.0793229 1.1107082 1.1495440 1.1527770 1.1874919 1.1967480 1.2343250 1.2637171 1.2844449 1.2915566 1.3004994 1.3240604 1.4709802 1.5330270 1.5943412 1.6234858 1.6347019 1.6845334 1.7193856 1.7691521 1.7754854 1.7918526 1.9108654 1.9299497 1.9353838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.74000 0.92000 7316 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853201 -3.3829644 -3.3820764 -3.3797426 -3.3764336 -3.3759318 -2.0033515 -2.0033048 -2.0032258 -2.0031857 -2.0031098 -2.0029858 -2.0023473 -2.0023029 -2.0022381 -2.0021135 -1.4556991 -0.3998630 -0.3851555 -0.3840275 -0.2375633 -0.1965294 0.2406078 0.2743064 0.2902816 0.3176045 0.3314861 0.3508028 0.3856556 0.4233357 0.4370291 0.4664667 0.4745012 0.4919598 0.5554036 0.5591949 0.5710487 0.6451160 0.7627640 0.8009947 0.9366521 0.9954231 1.0110471 1.0210760 1.0421442 1.0497359 1.0783264 1.1110354 1.1478286 1.1548414 1.1852779 1.1975830 1.2351264 1.2628607 1.2873269 1.2898036 1.3062655 1.3156554 1.4700750 1.5335718 1.6027491 1.6310386 1.6335594 1.6868351 1.7185651 1.7663793 1.7695335 1.7857913 1.9102414 1.9294303 1.9328711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.94000 7317 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828762 -3.3827827 -3.3822495 -3.3821577 -3.3762495 -3.3761149 -2.0033182 -2.0033002 -2.0032089 -2.0031567 -2.0030458 -2.0030362 -2.0022953 -2.0022863 -2.0021792 -2.0021084 -1.4559539 -0.4356188 -0.3745022 -0.3506732 -0.2279513 -0.2137447 0.2136029 0.2630907 0.3210230 0.3242057 0.3365239 0.3390234 0.4162917 0.4330593 0.4400306 0.4422789 0.4537981 0.4654070 0.5610709 0.6280235 0.6592823 0.6610014 0.7300265 0.8206560 0.8945372 0.9168135 0.9248439 0.9971357 1.0229310 1.0579116 1.0779628 1.1103541 1.1301282 1.1422685 1.1900868 1.1956943 1.2231201 1.2728127 1.2941750 1.3020709 1.3056372 1.4077590 1.4474040 1.5279499 1.5847967 1.6054670 1.6503010 1.6796671 1.6832099 1.7046392 1.8006829 1.8572509 1.9202428 1.9565838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.94000 7318 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828696 -3.3825569 -3.3824769 -3.3821648 -3.3762155 -3.3761486 -2.0033200 -2.0032999 -2.0032113 -2.0031642 -2.0030414 -2.0030386 -2.0022959 -2.0022876 -2.0021828 -2.0021068 -1.4558769 -0.4360680 -0.3743473 -0.3508365 -0.2305415 -0.2099189 0.2119648 0.2593844 0.3245167 0.3266500 0.3349201 0.3392888 0.4203480 0.4278016 0.4407114 0.4410766 0.4523582 0.4663990 0.5645632 0.6252584 0.6574535 0.6657802 0.7220570 0.8177417 0.8900138 0.9050299 0.9289234 1.0004539 1.0287179 1.0585671 1.0885635 1.1140898 1.1290308 1.1585665 1.1919839 1.1998387 1.2236170 1.2709816 1.2942901 1.3017888 1.3090795 1.3985304 1.4373976 1.5502904 1.5809663 1.5912309 1.6348933 1.6606783 1.6816891 1.7078015 1.7927318 1.8728000 1.9174980 1.9684270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.94000 7319 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829020 -3.3829014 -3.3821345 -3.3821332 -3.3761822 -3.3761818 -2.0033211 -2.0033018 -2.0032142 -2.0031737 -2.0030407 -2.0030292 -2.0022971 -2.0022896 -2.0021787 -2.0021050 -1.4558038 -0.4358497 -0.3744485 -0.3515486 -0.2327146 -0.2064633 0.2111534 0.2556852 0.3268414 0.3297225 0.3318789 0.3408731 0.4222625 0.4229687 0.4409711 0.4429159 0.4509553 0.4675848 0.5671703 0.6231699 0.6544943 0.6662035 0.7154232 0.8194008 0.8842468 0.8930882 0.9381740 1.0006771 1.0340064 1.0596381 1.1000869 1.1138772 1.1271196 1.1760361 1.1976809 1.2069383 1.2235202 1.2688251 1.2942843 1.3041794 1.3111600 1.3893039 1.4245090 1.5662378 1.5802860 1.5834465 1.6071082 1.6379595 1.6832437 1.7298139 1.7860427 1.8807963 1.9208304 1.9803955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 782.615 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.94000 7320 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832439 -3.3829353 -3.3821028 -3.3817937 -3.3762147 -3.3761490 -2.0033295 -2.0033018 -2.0032105 -2.0031702 -2.0030564 -2.0030453 -2.0022936 -2.0022872 -2.0021918 -2.0021083 -1.4557358 -0.4349701 -0.3748039 -0.3527970 -0.2344192 -0.2034942 0.2113933 0.2521696 0.3286863 0.3292413 0.3321594 0.3421024 0.4169746 0.4236285 0.4431717 0.4450871 0.4500355 0.4689823 0.5677742 0.6223697 0.6493866 0.6632989 0.7103652 0.8261855 0.8716239 0.8921393 0.9478870 0.9964377 1.0389306 1.0651365 1.1026788 1.1150556 1.1305434 1.1869239 1.2057112 1.2171863 1.2226926 1.2662266 1.2941449 1.3076405 1.3114341 1.3871947 1.4086535 1.5535640 1.5718708 1.5875662 1.6076014 1.6158110 1.6848841 1.7547574 1.7815590 1.8830217 1.9268294 1.9894101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.94000 7321 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835753 -3.3829681 -3.3820708 -3.3814646 -3.3762470 -3.3761168 -2.0033419 -2.0033016 -2.0032171 -2.0031730 -2.0030517 -2.0030390 -2.0022901 -2.0022827 -2.0021920 -2.0021062 -1.4556735 -0.4334449 -0.3753916 -0.3545679 -0.2356582 -0.2010686 0.2128429 0.2489761 0.3262920 0.3307963 0.3337969 0.3428504 0.4120119 0.4230161 0.4451190 0.4474746 0.4511441 0.4706001 0.5658560 0.6227608 0.6409648 0.6594209 0.7070758 0.8374131 0.8603406 0.8951032 0.9564394 0.9894328 1.0446347 1.0736581 1.0995921 1.1133707 1.1427159 1.1894131 1.2168235 1.2211746 1.2253482 1.2632825 1.2932994 1.2985021 1.3231105 1.3903048 1.3973597 1.5325460 1.5571338 1.5848445 1.5941619 1.6367101 1.6864992 1.7758940 1.7827167 1.8842146 1.9304654 1.9906614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.56000 0.94000 7322 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838909 -3.3829985 -3.3820409 -3.3811513 -3.3762771 -3.3760859 -2.0033364 -2.0033008 -2.0032163 -2.0031746 -2.0030455 -2.0030201 -2.0022902 -2.0022795 -2.0021928 -2.0021003 -1.4556177 -0.4313011 -0.3761708 -0.3568462 -0.2364688 -0.1991985 0.2155895 0.2462010 0.3239412 0.3313791 0.3354153 0.3430817 0.4074341 0.4219464 0.4449971 0.4499900 0.4551462 0.4724476 0.5618813 0.6231532 0.6295433 0.6558574 0.7059106 0.8507027 0.8539872 0.9000092 0.9594714 0.9856977 1.0508804 1.0808982 1.0999259 1.1099087 1.1571838 1.1882937 1.2183836 1.2260339 1.2284185 1.2610620 1.2821192 1.2959734 1.3368263 1.3757316 1.4159602 1.5071777 1.5489960 1.5754591 1.5864911 1.6621315 1.6894808 1.7818254 1.7991493 1.8875865 1.9275858 1.9782339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.827 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.58000 0.94000 7323 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841861 -3.3830269 -3.3820130 -3.3808595 -3.3763053 -3.3760571 -2.0033578 -2.0032979 -2.0032156 -2.0031669 -2.0030306 -2.0030138 -2.0023214 -2.0022862 -2.0021910 -2.0021111 -1.4555685 -0.4285774 -0.3770872 -0.3596113 -0.2369120 -0.1978567 0.2196467 0.2438975 0.3219167 0.3301375 0.3375627 0.3427978 0.4032630 0.4208468 0.4442165 0.4525776 0.4599368 0.4745163 0.5568890 0.6165475 0.6219107 0.6526219 0.7073726 0.8486085 0.8692164 0.9061862 0.9535827 0.9901780 1.0565572 1.0831971 1.1065819 1.1077597 1.1707591 1.1851193 1.2126403 1.2255165 1.2297250 1.2599359 1.2706038 1.2961729 1.3359138 1.3790015 1.4403082 1.4839989 1.5431571 1.5602312 1.5908549 1.6753066 1.6997050 1.7911482 1.8112578 1.8949195 1.9165623 1.9537772 1.9821975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 812.148 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.60000 0.94000 7324 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844562 -3.3830534 -3.3819876 -3.3805935 -3.3763308 -3.3760305 -2.0033499 -2.0032896 -2.0032058 -2.0031589 -2.0030416 -2.0030050 -2.0023207 -2.0022838 -2.0021899 -2.0020983 -1.4555261 -0.4253247 -0.3780776 -0.3628345 -0.2370629 -0.1969826 0.2249550 0.2420862 0.3202527 0.3274137 0.3398973 0.3420370 0.3995308 0.4199039 0.4432921 0.4551466 0.4644750 0.4767943 0.5519553 0.6032007 0.6180273 0.6496095 0.7117355 0.8477893 0.8876251 0.9130668 0.9452665 0.9978961 1.0607331 1.0841680 1.1053875 1.1170345 1.1789816 1.1828140 1.2033107 1.2179790 1.2278830 1.2605972 1.2661215 1.2964871 1.3216697 1.3946006 1.4624292 1.4727082 1.5368162 1.5511904 1.5974623 1.6768857 1.7137637 1.8078679 1.8153451 1.8977130 1.9070836 1.9228045 1.9675603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.62000 0.94000 7325 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846967 -3.3830773 -3.3819654 -3.3803578 -3.3763543 -3.3760078 -2.0033541 -2.0032951 -2.0032228 -2.0031617 -2.0030543 -2.0029982 -2.0023207 -2.0022803 -2.0021960 -2.0021043 -1.4554904 -0.4216073 -0.3790763 -0.3664742 -0.2370033 -0.1964919 0.2313777 0.2407534 0.3189394 0.3235092 0.3407324 0.3423280 0.3962518 0.4192110 0.4422201 0.4576121 0.4682950 0.4792403 0.5479971 0.5903299 0.6115928 0.6468208 0.7187317 0.8475398 0.9069524 0.9200829 0.9402406 1.0052880 1.0634716 1.0854472 1.1057288 1.1234353 1.1741327 1.1825247 1.1966463 1.2076399 1.2247154 1.2631703 1.2666592 1.2965802 1.3076222 1.3977887 1.4691296 1.4911208 1.5342679 1.5485822 1.6060165 1.6751604 1.7233647 1.8108971 1.8323424 1.8783504 1.8903308 1.9176288 1.9569374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.94000 7326 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830973 -3.3819461 -3.3801546 -3.3763744 -3.3759885 -2.0033461 -2.0033040 -2.0032228 -2.0031730 -2.0030527 -2.0029911 -2.0022968 -2.0022912 -2.0022141 -2.0021012 -1.4554612 -0.4175087 -0.3800191 -0.3704693 -0.2368132 -0.1962867 0.2384933 0.2400706 0.3173867 0.3192132 0.3392525 0.3444689 0.3934529 0.4188300 0.4409203 0.4598933 0.4711374 0.4818051 0.5457056 0.5785229 0.6034266 0.6443086 0.7277384 0.8449051 0.9259946 0.9268832 0.9426785 1.0111845 1.0659562 1.0858856 1.1063861 1.1232003 1.1650428 1.1737199 1.1949310 1.2010119 1.2241287 1.2668995 1.2699433 1.2955521 1.2981522 1.3857194 1.4849737 1.5027737 1.5427474 1.5552683 1.6158991 1.6727337 1.7284855 1.8025707 1.8507361 1.8605285 1.8649054 1.9241438 1.9496162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.66000 0.94000 7327 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850721 -3.3831142 -3.3819302 -3.3799894 -3.3763909 -3.3759719 -2.0033437 -2.0033042 -2.0032253 -2.0031742 -2.0030669 -2.0030003 -2.0023201 -2.0023087 -2.0022179 -2.0021060 -1.4554383 -0.4131416 -0.3808486 -0.3747285 -0.2365664 -0.1962673 0.2391334 0.2468541 0.3122515 0.3180262 0.3375785 0.3463799 0.3911649 0.4187799 0.4393678 0.4618747 0.4729738 0.4843774 0.5454426 0.5682294 0.5944775 0.6421542 0.7380678 0.8383263 0.9332990 0.9423198 0.9557080 1.0153663 1.0684472 1.0836381 1.1022304 1.1180913 1.1504245 1.1700204 1.1915037 1.1989799 1.2264616 1.2698808 1.2749294 1.2902531 1.2969958 1.3690535 1.4867592 1.5220693 1.5491586 1.5782354 1.6258750 1.6709824 1.7304682 1.7917407 1.8279784 1.8381109 1.8854871 1.9249766 1.9448074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.68000 0.94000 7328 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852022 -3.3831266 -3.3819180 -3.3798622 -3.3764032 -3.3759598 -2.0033550 -2.0033041 -2.0032220 -2.0031767 -2.0030902 -2.0029841 -2.0023225 -2.0023117 -2.0022282 -2.0021035 -1.4554215 -0.4086816 -0.3815192 -0.3790885 -0.2363247 -0.1963421 0.2388178 0.2550872 0.3058396 0.3178446 0.3359523 0.3479314 0.3894170 0.4190291 0.4376633 0.4634688 0.4739684 0.4867743 0.5471532 0.5598805 0.5855843 0.6404444 0.7490095 0.8287558 0.9385451 0.9584032 0.9753774 1.0184469 1.0674430 1.0763421 1.0976321 1.1049121 1.1453485 1.1647977 1.1922786 1.1956706 1.2302438 1.2698265 1.2804706 1.2903381 1.2967587 1.3524760 1.4825107 1.5355775 1.5648959 1.6029469 1.6339125 1.6725759 1.7298440 1.7812280 1.8033922 1.8180308 1.9014637 1.9234107 1.9399882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.94000 7329 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852896 -3.3831349 -3.3819096 -3.3797763 -3.3764116 -3.3759518 -2.0033521 -2.0033051 -2.0032134 -2.0031785 -2.0030915 -2.0029687 -2.0023208 -2.0023081 -2.0022290 -2.0021010 -1.4554104 -0.4044781 -0.3832459 -0.3819599 -0.2361361 -0.1964362 0.2386556 0.2628648 0.2993559 0.3179133 0.3346252 0.3490283 0.3882362 0.4194457 0.4361062 0.4645851 0.4744129 0.4887095 0.5502438 0.5539929 0.5775887 0.6392572 0.7594794 0.8184840 0.9421540 0.9764338 0.9954075 1.0220868 1.0524647 1.0722193 1.0870869 1.0969511 1.1485199 1.1599631 1.1891198 1.1967979 1.2338424 1.2676535 1.2857074 1.2943603 1.2976882 1.3376474 1.4788004 1.5393766 1.5867114 1.6225611 1.6370772 1.6801702 1.7269744 1.7733404 1.7833015 1.8002882 1.9073563 1.9228687 1.9344245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.726 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.72000 0.94000 7330 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853336 -3.3831395 -3.3819052 -3.3797330 -3.3764151 -3.3759475 -2.0033480 -2.0033085 -2.0032098 -2.0031818 -2.0030925 -2.0029643 -2.0023512 -2.0022928 -2.0022310 -2.0021012 -1.4554050 -0.4014549 -0.3862211 -0.3822096 -0.2360336 -0.1964970 0.2385922 0.2684502 0.2944480 0.3180205 0.3338651 0.3495969 0.3876442 0.4197767 0.4351394 0.4651545 0.4745815 0.4898164 0.5505122 0.5537724 0.5719936 0.6386490 0.7669643 0.8108943 0.9439922 0.9920945 1.0102515 1.0264871 1.0401535 1.0558348 1.0820039 1.0972031 1.1520562 1.1571173 1.1856492 1.1984744 1.2360272 1.2656739 1.2898018 1.2938652 1.3038065 1.3265105 1.4767703 1.5405347 1.6015539 1.6335984 1.6363778 1.6897120 1.7228964 1.7694171 1.7710326 1.7887588 1.9080495 1.9240026 1.9293518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.44000 0.96000 7331 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830302 -3.3829383 -3.3820940 -3.3820029 -3.3762833 -3.3760817 -2.0033198 -2.0033055 -2.0032087 -2.0031552 -2.0030673 -2.0030354 -2.0022944 -2.0022844 -2.0021780 -2.0021157 -1.4560512 -0.4346116 -0.3749287 -0.3508159 -0.2249749 -0.2180165 0.2158546 0.2671410 0.3162587 0.3224152 0.3353111 0.3414586 0.4118507 0.4376426 0.4401241 0.4446496 0.4552075 0.4647548 0.5575381 0.6312115 0.6539021 0.6612560 0.7382425 0.8255854 0.9012560 0.9163665 0.9314214 0.9930521 1.0189802 1.0518610 1.0700378 1.1085132 1.1213623 1.1330780 1.1890774 1.1950445 1.2221189 1.2748203 1.2938773 1.3018453 1.3037647 1.4115295 1.4566275 1.5135924 1.5803463 1.6239201 1.6438604 1.6803088 1.7048184 1.7277034 1.8079463 1.8378846 1.9253629 1.9467835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 615.675 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.46000 0.96000 7332 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830243 -3.3826339 -3.3823991 -3.3820100 -3.3762496 -3.3761152 -2.0033184 -2.0033048 -2.0032117 -2.0031722 -2.0030453 -2.0030371 -2.0022970 -2.0022863 -2.0021813 -2.0021093 -1.4559362 -0.4355207 -0.3744532 -0.3509251 -0.2277130 -0.2138607 0.2135096 0.2629783 0.3207025 0.3245702 0.3353280 0.3404023 0.4159876 0.4319590 0.4411741 0.4425647 0.4535554 0.4653750 0.5605190 0.6280509 0.6585145 0.6599995 0.7303030 0.8219240 0.8962746 0.9087855 0.9325451 0.9974587 1.0254528 1.0542300 1.0781576 1.1121831 1.1199052 1.1512279 1.1910746 1.1951312 1.2230118 1.2733153 1.2941379 1.3027401 1.3055127 1.4085997 1.4461120 1.5281635 1.5828471 1.6084777 1.6506720 1.6736543 1.6908421 1.7037016 1.7995750 1.8546733 1.9220161 1.9572032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.48000 0.96000 7333 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830565 -3.3827453 -3.3822896 -3.3819797 -3.3762155 -3.3761487 -2.0033206 -2.0033047 -2.0032147 -2.0031731 -2.0030448 -2.0030382 -2.0022974 -2.0022888 -2.0021830 -2.0021073 -1.4558241 -0.4357676 -0.3742171 -0.3515815 -0.2301210 -0.2099572 0.2118524 0.2587591 0.3238945 0.3276349 0.3330658 0.3415603 0.4191296 0.4261639 0.4418533 0.4428279 0.4517847 0.4661981 0.5631206 0.6253514 0.6566451 0.6602956 0.7233955 0.8219659 0.8909206 0.8966753 0.9417013 0.9994702 1.0330953 1.0536544 1.0900344 1.1085391 1.1207415 1.1712205 1.1945489 1.2000669 1.2233328 1.2715245 1.2943031 1.3045463 1.3083470 1.4005613 1.4328327 1.5502916 1.5777028 1.5972869 1.6358617 1.6558060 1.6896628 1.7065283 1.7920333 1.8663040 1.9228928 1.9691667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 0.96000 7334 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830905 -3.3830904 -3.3819470 -3.3819465 -3.3761818 -3.3761816 -2.0033217 -2.0033024 -2.0032166 -2.0031668 -2.0030404 -2.0030234 -2.0022957 -2.0022910 -2.0021716 -2.0021005 -1.4557168 -0.4353515 -0.3742340 -0.3527675 -0.2320752 -0.2064951 0.2111442 0.2546739 0.3263972 0.3303893 0.3306791 0.3429502 0.4206525 0.4206937 0.4429610 0.4447148 0.4502243 0.4672460 0.5642966 0.6237174 0.6520746 0.6579861 0.7178364 0.8265677 0.8772079 0.8960446 0.9522466 0.9979337 1.0397532 1.0565345 1.0999742 1.1040164 1.1223917 1.1857734 1.2016707 1.2086939 1.2231258 1.2694420 1.2946192 1.3079020 1.3103873 1.3947184 1.4170122 1.5662922 1.5786780 1.5908801 1.6086425 1.6350973 1.6904325 1.7269175 1.7862478 1.8729195 1.9271034 1.9804113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 836.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.52000 0.96000 7335 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834280 -3.3831247 -3.3819153 -3.3816116 -3.3762141 -3.3761487 -2.0033235 -2.0033015 -2.0032111 -2.0031803 -2.0030461 -2.0030325 -2.0022862 -2.0022839 -2.0021742 -2.0021009 -1.4556158 -0.4342827 -0.3744975 -0.3544668 -0.2335550 -0.2035603 0.2115823 0.2508746 0.3278214 0.3287162 0.3328787 0.3439899 0.4155451 0.4207212 0.4448008 0.4467628 0.4499441 0.4685357 0.5632937 0.6233361 0.6437923 0.6548396 0.7138307 0.8355422 0.8647588 0.8990306 0.9625950 0.9928621 1.0446998 1.0651612 1.0954802 1.1060464 1.1304624 1.1909072 1.2123624 1.2184805 1.2221636 1.2671568 1.2947986 1.3022674 1.3201052 1.3967743 1.4000077 1.5545156 1.5790307 1.5915041 1.6052241 1.6161129 1.6911514 1.7497780 1.7830157 1.8768625 1.9305972 1.9875216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 0.96000 7336 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837528 -3.3831566 -3.3818849 -3.3812902 -3.3762454 -3.3761177 -2.0033429 -2.0033087 -2.0032133 -2.0031797 -2.0030414 -2.0030249 -2.0022880 -2.0022830 -2.0021906 -2.0021028 -1.4555223 -0.4325813 -0.3749816 -0.3566614 -0.2345804 -0.2011904 0.2132955 0.2474726 0.3254874 0.3306434 0.3342252 0.3445525 0.4108272 0.4199205 0.4447014 0.4489483 0.4529022 0.4700767 0.5601441 0.6234591 0.6323442 0.6517044 0.7116886 0.8479784 0.8558694 0.9040290 0.9694348 0.9882399 1.0496089 1.0752040 1.0924338 1.1029488 1.1444327 1.1910481 1.2201889 1.2217086 1.2250535 1.2649472 1.2888847 1.2964855 1.3340562 1.3809041 1.4118874 1.5348556 1.5640914 1.5901698 1.5939068 1.6371160 1.6913877 1.7706458 1.7832162 1.8807328 1.9308466 1.9850414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 0.96000 7337 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840588 -3.3831863 -3.3818562 -3.3809871 -3.3762742 -3.3760873 -2.0033600 -2.0032990 -2.0032110 -2.0031643 -2.0030337 -2.0030180 -2.0023060 -2.0022805 -2.0021848 -2.0021011 -1.4554373 -0.4302790 -0.3756433 -0.3593305 -0.2351995 -0.1993823 0.2163383 0.2445429 0.3234290 0.3311773 0.3356285 0.3445991 0.4065378 0.4188527 0.4435834 0.4512310 0.4574515 0.4718686 0.5556116 0.6191721 0.6226484 0.6485461 0.7119357 0.8507073 0.8632910 0.9104071 0.9657686 0.9922763 1.0544665 1.0793690 1.0974723 1.0999854 1.1590266 1.1889777 1.2164462 1.2245073 1.2285016 1.2639517 1.2763916 1.2967161 1.3415246 1.3739959 1.4333611 1.5112704 1.5564285 1.5759116 1.5933596 1.6630234 1.6923121 1.7857885 1.7890346 1.8863309 1.9256539 1.9681370 1.9859632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.58000 0.96000 7338 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843430 -3.3832139 -3.3818298 -3.3807077 -3.3763011 -3.3760601 -2.0033652 -2.0032969 -2.0032092 -2.0031655 -2.0030291 -2.0030114 -2.0023231 -2.0022867 -2.0021840 -2.0021049 -1.4553615 -0.4274189 -0.3764280 -0.3624478 -0.2354807 -0.1980960 0.2206906 0.2421170 0.3216892 0.3296419 0.3377249 0.3441416 0.4026870 0.4178109 0.4423339 0.4535526 0.4621185 0.4738885 0.5506871 0.6054954 0.6195552 0.6453944 0.7150519 0.8493360 0.8802272 0.9175794 0.9570905 1.0005087 1.0583230 1.0789657 1.0983534 1.1088223 1.1720828 1.1852438 1.2093711 1.2215896 1.2261529 1.2640752 1.2690393 1.2972374 1.3297614 1.3882441 1.4586270 1.4909662 1.5512022 1.5621370 1.5982525 1.6770465 1.7004179 1.7967914 1.7982984 1.8935727 1.9142896 1.9409287 1.9662524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 0.96000 7339 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845993 -3.3832392 -3.3818061 -3.3804563 -3.3763255 -3.3760352 -2.0033647 -2.0032956 -2.0032058 -2.0031614 -2.0030409 -2.0030032 -2.0023217 -2.0022842 -2.0021890 -2.0021030 -1.4552955 -0.4240569 -0.3772737 -0.3659774 -0.2355035 -0.1972618 0.2262561 0.2401997 0.3202968 0.3265408 0.3400414 0.3432442 0.3992950 0.4169418 0.4410371 0.4558420 0.4663217 0.4761182 0.5462995 0.5920836 0.6139048 0.6423516 0.7210378 0.8499471 0.8985014 0.9250038 0.9495784 1.0079892 1.0612392 1.0785873 1.0998890 1.1180897 1.1786269 1.1823272 1.1999541 1.2129743 1.2223381 1.2657038 1.2683891 1.2978057 1.3145224 1.4013795 1.4778669 1.4870709 1.5460844 1.5555308 1.6050709 1.6774958 1.7151153 1.8013254 1.8139515 1.8911438 1.9072572 1.9099940 1.9534281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1178.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 771.788 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.62000 0.96000 7340 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848228 -3.3832615 -3.3817852 -3.3802374 -3.3763473 -3.3760137 -2.0033575 -2.0033046 -2.0032025 -2.0031652 -2.0030479 -2.0030039 -2.0023206 -2.0022932 -2.0022116 -2.0021055 -1.4552395 -0.4202638 -0.3781170 -0.3698691 -0.2353509 -0.1967895 0.2328544 0.2387647 0.3192170 0.3222808 0.3417418 0.3425536 0.3963688 0.4163225 0.4396269 0.4580253 0.4697069 0.4785140 0.5432120 0.5795371 0.6062605 0.6395259 0.7293760 0.8499882 0.9174998 0.9323177 0.9465645 1.0133726 1.0643334 1.0785465 1.1031085 1.1209000 1.1728193 1.1785371 1.1971920 1.2028269 1.2206305 1.2691292 1.2709471 1.2980716 1.3018912 1.3989962 1.4879531 1.5017226 1.5489000 1.5560642 1.6133148 1.6745439 1.7260786 1.7983651 1.8368738 1.8724067 1.8776925 1.9126265 1.9468650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 0.96000 7341 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3832802 -3.3817677 -3.3800527 -3.3763657 -3.3759951 -2.0033422 -2.0033058 -2.0032024 -2.0031744 -2.0030552 -2.0029974 -2.0023229 -2.0023081 -2.0022145 -2.0020997 -1.4551936 -0.4161322 -0.3788985 -0.3740505 -0.2351030 -0.1965804 0.2376627 0.2403207 0.3166012 0.3189487 0.3404131 0.3444720 0.3939303 0.4159910 0.4380516 0.4600155 0.4721058 0.4810046 0.5419342 0.5683156 0.5975436 0.6370307 0.7393507 0.8469165 0.9348271 0.9408708 0.9507076 1.0165720 1.0680356 1.0787577 1.1031317 1.1164982 1.1588335 1.1759292 1.1940623 1.1992089 1.2223316 1.2727603 1.2755061 1.2927411 1.2988069 1.3853715 1.4959761 1.5159520 1.5530932 1.5741098 1.6222103 1.6712351 1.7323224 1.7915232 1.8462162 1.8513789 1.8636742 1.9140251 1.9444231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 0.96000 7342 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851610 -3.3832950 -3.3817539 -3.3799059 -3.3763802 -3.3759814 -2.0033495 -2.0033102 -2.0032210 -2.0031760 -2.0030618 -2.0029816 -2.0023228 -2.0023116 -2.0022158 -2.0021026 -1.4551580 -0.4117949 -0.3795697 -0.3784019 -0.2348306 -0.1965364 0.2370149 0.2480739 0.3107500 0.3184956 0.3388957 0.3462269 0.3920016 0.4159473 0.4363451 0.4617050 0.4735729 0.4834511 0.5425875 0.5588281 0.5886461 0.6349681 0.7502224 0.8400968 0.9429743 0.9554419 0.9642206 1.0184857 1.0709324 1.0783321 1.0932240 1.1097396 1.1473035 1.1732255 1.1930753 1.1964609 1.2268558 1.2740339 1.2810625 1.2895851 1.2992210 1.3688735 1.4918540 1.5361795 1.5599896 1.5999607 1.6306603 1.6697356 1.7350075 1.7832667 1.8190403 1.8309242 1.8854492 1.9136649 1.9414792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 0.96000 7343 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852701 -3.3833055 -3.3817438 -3.3797993 -3.3763905 -3.3759711 -2.0033552 -2.0033099 -2.0032173 -2.0031769 -2.0030834 -2.0029695 -2.0023248 -2.0023122 -2.0022256 -2.0021002 -1.4551326 -0.4074821 -0.3827294 -0.3800663 -0.2345924 -0.1965722 0.2366010 0.2556407 0.3045970 0.3184088 0.3375436 0.3475745 0.3906038 0.4161294 0.4347032 0.4629969 0.4743276 0.4856299 0.5448247 0.5515218 0.5804057 0.6334249 0.7610994 0.8310313 0.9473222 0.9711511 0.9834976 1.0205638 1.0649258 1.0750439 1.0852141 1.0972694 1.1461170 1.1691239 1.1910530 1.1964847 1.2313843 1.2714484 1.2862472 1.2938458 1.2997233 1.3530482 1.4868975 1.5448472 1.5780203 1.6218844 1.6364577 1.6740751 1.7347383 1.7763027 1.7948604 1.8110798 1.8999088 1.9143009 1.9358051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.70000 0.96000 7344 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853360 -3.3833122 -3.3817371 -3.3797354 -3.3763966 -3.3759643 -2.0033598 -2.0033112 -2.0031981 -2.0031849 -2.0030864 -2.0029664 -2.0023555 -2.0023048 -2.0022290 -2.0020966 -1.4551174 -0.4037342 -0.3864738 -0.3803853 -0.2344318 -0.1966217 0.2363829 0.2618156 0.2993176 0.3184538 0.3365933 0.3484232 0.3897574 0.4163813 0.4334661 0.4638032 0.4746510 0.4871927 0.5464827 0.5480798 0.5739144 0.6324699 0.7703212 0.8224509 0.9498296 0.9860659 1.0024122 1.0250853 1.0482229 1.0637022 1.0834842 1.0909708 1.1494181 1.1658768 1.1866816 1.1987689 1.2347584 1.2683327 1.2900555 1.2997720 1.3015020 1.3400317 1.4834517 1.5471364 1.5963878 1.6340862 1.6379799 1.6868296 1.7312328 1.7726120 1.7763647 1.7948833 1.9055687 1.9170685 1.9287271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 0.96000 7345 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853571 -3.3833144 -3.3817340 -3.3797133 -3.3763985 -3.3759620 -2.0033502 -2.0033116 -2.0031932 -2.0031848 -2.0030775 -2.0029407 -2.0023517 -2.0022835 -2.0022269 -2.0020903 -1.4551123 -0.4020062 -0.3881998 -0.3804934 -0.2343753 -0.1966427 0.2363163 0.2644107 0.2970331 0.3184885 0.3362509 0.3487172 0.3894773 0.4165000 0.4330014 0.4640797 0.4747408 0.4877718 0.5450395 0.5494329 0.5712028 0.6321475 0.7743654 0.8185528 0.9506592 0.9926958 1.0151460 1.0258010 1.0437266 1.0492857 1.0835462 1.0904126 1.1513967 1.1648577 1.1847410 1.1998972 1.2364391 1.2672491 1.2915296 1.3003010 1.3054433 1.3339968 1.4822455 1.5477288 1.6041621 1.6369390 1.6383475 1.6962811 1.7271231 1.7691078 1.7724780 1.7878354 1.9067985 1.9209510 1.9232474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 874.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.42000 0.98000 7346 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831821 -3.3830924 -3.3819388 -3.3818500 -3.3763167 -3.3760493 -2.0033170 -2.0033124 -2.0032082 -2.0031568 -2.0030748 -2.0030337 -2.0022999 -2.0022820 -2.0021758 -2.0021177 -1.4561851 -0.4331535 -0.3756496 -0.3510121 -0.2232361 -0.2212064 0.2186962 0.2715668 0.3109117 0.3207714 0.3338147 0.3439086 0.4074726 0.4405841 0.4422089 0.4473840 0.4567353 0.4644516 0.5548853 0.6347589 0.6466836 0.6630934 0.7462189 0.8307673 0.9081382 0.9138967 0.9383302 0.9877509 1.0151657 1.0450411 1.0645930 1.1072318 1.1122490 1.1240993 1.1832176 1.2016846 1.2205860 1.2762897 1.2934199 1.2988781 1.3049512 1.4051189 1.4663328 1.5104644 1.5674887 1.6390232 1.6421357 1.6805008 1.7220493 1.7607076 1.8155990 1.8186953 1.9307932 1.9389863 1.9903319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.44000 0.98000 7347 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831770 -3.3827904 -3.3822423 -3.3818571 -3.3762834 -3.3760819 -2.0033199 -2.0033086 -2.0032106 -2.0031668 -2.0030711 -2.0030364 -2.0022957 -2.0022856 -2.0021788 -2.0021169 -1.4560335 -0.4345139 -0.3748787 -0.3510707 -0.2246618 -0.2181982 0.2157344 0.2669645 0.3160807 0.3227133 0.3346575 0.3422983 0.4116313 0.4356098 0.4421978 0.4448581 0.4549737 0.4646759 0.5572483 0.6311883 0.6520255 0.6613116 0.7386338 0.8266040 0.9026470 0.9113201 0.9362519 0.9929722 1.0211312 1.0493040 1.0696082 1.1081913 1.1132824 1.1432673 1.1893034 1.1951622 1.2219882 1.2751345 1.2938009 1.3020350 1.3041295 1.4117549 1.4554741 1.5134683 1.5785927 1.6263323 1.6443515 1.6778251 1.7086820 1.7272267 1.8071457 1.8359505 1.9272336 1.9471485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 812.148 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.46000 0.98000 7348 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832098 -3.3825873 -3.3824468 -3.3818269 -3.3762494 -3.3761155 -2.0033190 -2.0033104 -2.0032168 -2.0031822 -2.0030549 -2.0030375 -2.0022985 -2.0022892 -2.0021820 -2.0021110 -1.4558834 -0.4352214 -0.3743215 -0.3516755 -0.2272826 -0.2138888 0.2132982 0.2622331 0.3202787 0.3255088 0.3335883 0.3426043 0.4151046 0.4297073 0.4433974 0.4435400 0.4529494 0.4651087 0.5596564 0.6279019 0.6537761 0.6587660 0.7317262 0.8252765 0.8975403 0.9006893 0.9441970 0.9961151 1.0296819 1.0490212 1.0795725 1.1010174 1.1191563 1.1652730 1.1931952 1.1951497 1.2226835 1.2737255 1.2940829 1.3047918 1.3055843 1.4091732 1.4418995 1.5274735 1.5798540 1.6132644 1.6512257 1.6679174 1.7004155 1.7030818 1.7989942 1.8496572 1.9270573 1.9578706 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.48000 0.98000 7349 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832439 -3.3829349 -3.3821017 -3.3817941 -3.3762152 -3.3761491 -2.0033210 -2.0033130 -2.0032191 -2.0031836 -2.0030356 -2.0030334 -2.0022971 -2.0022893 -2.0021832 -2.0021068 -1.4557371 -0.4352695 -0.3740046 -0.3528043 -0.2294777 -0.2099628 0.2116844 0.2575750 0.3234561 0.3287978 0.3314911 0.3438172 0.4173641 0.4240925 0.4434563 0.4450785 0.4509240 0.4657815 0.5611590 0.6254820 0.6522213 0.6545555 0.7258906 0.8277766 0.8831194 0.9005407 0.9552207 0.9963075 1.0393206 1.0488104 1.0927278 1.0939277 1.1208150 1.1831178 1.1983620 1.2013817 1.2229636 1.2720797 1.2946820 1.3069739 1.3095580 1.4030667 1.4257246 1.5498760 1.5751508 1.6041781 1.6373801 1.6516644 1.6991074 1.7040709 1.7923488 1.8594998 1.9293685 1.9696076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.50000 0.98000 7350 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832783 -3.3832771 -3.3817620 -3.3817617 -3.3761814 -3.3761813 -2.0033208 -2.0033042 -2.0032113 -2.0031804 -2.0030349 -2.0030204 -2.0022857 -2.0022844 -2.0021687 -2.0020971 -1.4555969 -0.4346617 -0.3739366 -0.3544369 -0.2311998 -0.2065345 0.2111277 0.2531576 0.3261491 0.3291935 0.3316817 0.3450009 0.4181526 0.4188510 0.4447671 0.4467616 0.4495743 0.4667208 0.5608932 0.6242784 0.6451551 0.6512220 0.7213662 0.8343574 0.8698801 0.9034855 0.9668886 0.9930712 1.0450994 1.0560923 1.0876849 1.1034526 1.1215342 1.1913881 1.2078027 1.2114893 1.2225463 1.2701860 1.2951737 1.3046915 1.3179076 1.4014544 1.4076554 1.5668782 1.5771138 1.5987515 1.6106948 1.6330898 1.6984106 1.7224507 1.7877810 1.8666279 1.9319287 1.9797288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.52000 0.98000 7351 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836094 -3.3833116 -3.3817311 -3.3814332 -3.3762129 -3.3761488 -2.0033239 -2.0032981 -2.0032041 -2.0031738 -2.0030338 -2.0030260 -2.0022848 -2.0022839 -2.0021656 -2.0020937 -1.4554647 -0.4334128 -0.3741070 -0.3565523 -0.2324522 -0.2036648 0.2117955 0.2491097 0.3269835 0.3286143 0.3336270 0.3458365 0.4140168 0.4178079 0.4447974 0.4485558 0.4511293 0.4679372 0.5585580 0.6239230 0.6342461 0.6482005 0.7184328 0.8445492 0.8597689 0.9085635 0.9767997 0.9885486 1.0488475 1.0678836 1.0834187 1.1030065 1.1316232 1.1930504 1.2166838 1.2215040 1.2216657 1.2684340 1.2938804 1.2980105 1.3307076 1.3884306 1.4098880 1.5560560 1.5851953 1.5965087 1.6026697 1.6180953 1.6973222 1.7430128 1.7860759 1.8726068 1.9322940 1.9845794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.54000 0.98000 7352 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839258 -3.3833430 -3.3817018 -3.3811207 -3.3762432 -3.3761176 -2.0033507 -2.0032970 -2.0032062 -2.0031706 -2.0030374 -2.0030218 -2.0022878 -2.0022812 -2.0021668 -2.0020976 -1.4553423 -0.4315472 -0.3744867 -0.3591290 -0.2332689 -0.2013742 0.2137827 0.2455223 0.3249656 0.3305823 0.3347212 0.3462022 0.4096250 0.4168988 0.4433492 0.4504551 0.4551544 0.4694282 0.5545806 0.6213526 0.6232741 0.6449403 0.7175922 0.8534732 0.8576749 0.9151079 0.9747265 0.9936373 1.0529718 1.0731834 1.0878663 1.0987222 1.1461107 1.1919063 1.2189246 1.2212538 1.2275937 1.2672710 1.2829569 1.2974563 1.3434851 1.3737035 1.4273838 1.5379521 1.5703187 1.5926061 1.5976728 1.6384563 1.6955422 1.7616601 1.7875031 1.8787365 1.9295180 1.9778988 1.9963428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1163.347 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.654 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.56000 0.98000 7353 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842218 -3.3833719 -3.3816744 -3.3808293 -3.3762712 -3.3760895 -2.0033764 -2.0033030 -2.0032121 -2.0031643 -2.0030206 -2.0030152 -2.0023217 -2.0022889 -2.0021814 -2.0021062 -1.4552308 -0.4291011 -0.3750312 -0.3621410 -0.2337075 -0.1996450 0.2171088 0.2424460 0.3232002 0.3309181 0.3360203 0.3460823 0.4056789 0.4158416 0.4417223 0.4524328 0.4597407 0.4711752 0.5498108 0.6076830 0.6208313 0.6415764 0.7194553 0.8511332 0.8728644 0.9224793 0.9663498 1.0032001 1.0566544 1.0713975 1.0960446 1.1008584 1.1604396 1.1892391 1.2138556 1.2214072 1.2269469 1.2673469 1.2733537 1.2980506 1.3378099 1.3809377 1.4508396 1.5164671 1.5633950 1.5772821 1.6001778 1.6646629 1.6943645 1.7763731 1.7927719 1.8854320 1.9226586 1.9573253 1.9718456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2026.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.58000 0.98000 7354 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844933 -3.3833985 -3.3816496 -3.3805632 -3.3762967 -3.3760634 -2.0033730 -2.0033018 -2.0032062 -2.0031686 -2.0030276 -2.0030088 -2.0023243 -2.0022874 -2.0021829 -2.0021042 -1.4551316 -0.4261221 -0.3756854 -0.3655572 -0.2338420 -0.1984258 0.2217150 0.2399051 0.3217278 0.3290384 0.3381033 0.3454966 0.4021978 0.4148549 0.4401255 0.4544469 0.4641626 0.4731552 0.5451468 0.5939795 0.6159871 0.6382578 0.7242993 0.8516539 0.8897166 0.9300857 0.9582266 1.0110695 1.0597104 1.0698109 1.0973421 1.1124091 1.1724588 1.1849064 1.2056183 1.2180507 1.2206653 1.2686188 1.2703752 1.2988491 1.3220829 1.3980447 1.4762542 1.4997835 1.5594121 1.5651495 1.6050507 1.6784622 1.7015409 1.7856644 1.8030032 1.8906043 1.9119279 1.9286183 1.9534365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1033.843 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.60000 0.98000 7355 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847334 -3.3834225 -3.3816273 -3.3803273 -3.3763196 -3.3760404 -2.0033591 -2.0033084 -2.0032042 -2.0031577 -2.0030328 -2.0029946 -2.0023183 -2.0022831 -2.0022035 -2.0021045 -1.4550454 -0.4226714 -0.3763894 -0.3693348 -0.2337549 -0.1976386 0.2274611 0.2378868 0.3205726 0.3255845 0.3403995 0.3445310 0.3991854 0.4140544 0.4385200 0.4564378 0.4679938 0.4753323 0.5413854 0.5808987 0.6089688 0.6351233 0.7318092 0.8531461 0.9077642 0.9374512 0.9526695 1.0158925 1.0633196 1.0692827 1.1012892 1.1189599 1.1767382 1.1809122 1.1979968 1.2081455 1.2183474 1.2713278 1.2722616 1.2996719 1.3076173 1.4063817 1.4942276 1.4997714 1.5573854 1.5612160 1.6114726 1.6773047 1.7176172 1.7890567 1.8193375 1.8843605 1.8972356 1.9054880 1.9443366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.62000 0.98000 7356 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849401 -3.3834432 -3.3816082 -3.3801257 -3.3763399 -3.3760200 -2.0033477 -2.0033104 -2.0032004 -2.0031749 -2.0030454 -2.0029955 -2.0023253 -2.0023082 -2.0022118 -2.0021044 -1.4549729 -0.4188270 -0.3770833 -0.3734157 -0.2335301 -0.1971900 0.2341092 0.2363593 0.3196785 0.3210411 0.3425260 0.3433673 0.3966377 0.4134959 0.4368500 0.4583315 0.4709435 0.4776526 0.5391348 0.5689267 0.6005919 0.6322962 0.7412993 0.8530515 0.9263753 0.9444908 0.9519580 1.0177562 1.0677683 1.0701342 1.1056379 1.1162385 1.1670736 1.1788993 1.1974014 1.1997167 1.2181165 1.2750502 1.2762125 1.2963135 1.3007419 1.3999330 1.5035916 1.5115427 1.5590434 1.5716642 1.6186965 1.6731166 1.7298609 1.7873489 1.8408177 1.8653193 1.8672324 1.9040238 1.9427960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 822.850 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.64000 0.98000 7357 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851093 -3.3834595 -3.3815924 -3.3799595 -3.3763561 -3.3760031 -2.0033400 -2.0033101 -2.0031878 -2.0031744 -2.0030483 -2.0029649 -2.0023249 -2.0023076 -2.0022119 -2.0020941 -1.4549144 -0.4146936 -0.3777530 -0.3776714 -0.2332449 -0.1969799 0.2352361 0.2413429 0.3154681 0.3193080 0.3418870 0.3446100 0.3945801 0.4132013 0.4351063 0.4600422 0.4729502 0.4800256 0.5386997 0.5584796 0.5917744 0.6298928 0.7519951 0.8494974 0.9427527 0.9533578 0.9575864 1.0181162 1.0704580 1.0735907 1.1006962 1.1108151 1.1532566 1.1791682 1.1950114 1.1972769 1.2220528 1.2780131 1.2815929 1.2900068 1.3021702 1.3855759 1.5011923 1.5319627 1.5615712 1.5960563 1.6261913 1.6694965 1.7371027 1.7825882 1.8365016 1.8451717 1.8656391 1.9036242 1.9426398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.66000 0.98000 7358 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852395 -3.3834726 -3.3815805 -3.3798328 -3.3763685 -3.3759910 -2.0033518 -2.0033118 -2.0031927 -2.0031771 -2.0030534 -2.0029669 -2.0023248 -2.0023116 -2.0022126 -2.0020939 -1.4548704 -0.4104338 -0.3820825 -0.3782253 -0.2329680 -0.1969163 0.2344871 0.2485885 0.3096936 0.3190377 0.3406098 0.3461837 0.3930145 0.4131445 0.4333943 0.4614461 0.4741126 0.4822847 0.5399497 0.5499616 0.5833612 0.6279956 0.7630640 0.8426635 0.9504431 0.9667247 0.9718312 1.0186237 1.0724080 1.0741659 1.0839643 1.1059501 1.1462570 1.1769766 1.1930908 1.1962391 1.2274544 1.2753418 1.2865260 1.2924119 1.3039503 1.3696014 1.4952864 1.5482768 1.5711857 1.6207677 1.6325849 1.6696410 1.7402692 1.7774152 1.8096977 1.8243084 1.8862490 1.9048160 1.9390678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.68000 0.98000 7359 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853268 -3.3834818 -3.3815715 -3.3797485 -3.3763769 -3.3759819 -2.0033638 -2.0033110 -2.0031844 -2.0031823 -2.0030552 -2.0029491 -2.0023561 -2.0023090 -2.0022110 -2.0020858 -1.4548409 -0.4063730 -0.3862082 -0.3785900 -0.2327522 -0.1969206 0.2340312 0.2549785 0.3043454 0.3189571 0.3395893 0.3473047 0.3919597 0.4132431 0.4319670 0.4624453 0.4746804 0.4841533 0.5421997 0.5438888 0.5762778 0.6266876 0.7732926 0.8345298 0.9537796 0.9792384 0.9916842 1.0211830 1.0604639 1.0703068 1.0745718 1.1000530 1.1475140 1.1739016 1.1884068 1.1986809 1.2322277 1.2709508 1.2902184 1.2996577 1.3061804 1.3551508 1.4902450 1.5534504 1.5888979 1.6343608 1.6372900 1.6803287 1.7399792 1.7744725 1.7862160 1.8049367 1.8996677 1.9087134 1.9318332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.70000 0.98000 7360 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853704 -3.3834862 -3.3815674 -3.3797043 -3.3763807 -3.3759778 -2.0033516 -2.0033178 -2.0031859 -2.0031816 -2.0030694 -2.0029463 -2.0023560 -2.0022869 -2.0022229 -2.0020841 -1.4548262 -0.4034017 -0.3892098 -0.3787787 -0.2326349 -0.1969373 0.2338186 0.2590159 0.3008516 0.3189516 0.3390227 0.3478856 0.3914363 0.4133567 0.4311301 0.4629668 0.4749095 0.4852452 0.5405269 0.5443272 0.5718951 0.6260206 0.7802341 0.8283985 0.9552640 0.9874802 1.0107023 1.0262076 1.0428251 1.0572218 1.0755560 1.0985951 1.1504382 1.1720926 1.1849203 1.2007339 1.2350232 1.2684207 1.2919749 1.3057340 1.3078969 1.3452922 1.4874553 1.5548524 1.6019689 1.6361220 1.6401855 1.6975746 1.7353360 1.7709900 1.7758096 1.7908004 1.9053787 1.9148656 1.9229881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 674.311 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.018 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.40000 1.00000 7361 MATRIX SIZE 683 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3833310 -3.3832443 -3.3817842 -3.3816993 -3.3763494 -3.3760176 -2.0033100 -2.0033077 -2.0032019 -2.0031539 -2.0030810 -2.0030255 -2.0022966 -2.0022655 -2.0021718 -2.0021176 -1.4563531 -0.4312565 -0.3766365 -0.3512585 -0.2278007 -0.2182281 0.2220150 0.2762854 0.3052045 0.3192809 0.3320932 0.3463611 0.4031747 0.4413422 0.4467478 0.4504016 0.4582809 0.4645395 0.5531798 0.6386648 0.6394578 0.6649382 0.7535177 0.8359471 0.9091944 0.9150836 0.9452694 0.9818057 1.0119430 1.0381701 1.0618500 1.1032941 1.1063716 1.1160260 1.1757943 1.2106007 1.2190560 1.2772415 1.2928833 1.2962456 1.3064454 1.3906272 1.4751679 1.5168694 1.5492017 1.6406103 1.6592845 1.6803725 1.7340986 1.7954956 1.8005117 1.8233321 1.9329833 1.9360076 1.9764329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.42000 1.00000 7362 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833278 -3.3829457 -3.3820856 -3.3817058 -3.3763169 -3.3760496 -2.0033157 -2.0033141 -2.0032088 -2.0031787 -2.0030828 -2.0030335 -2.0022990 -2.0022778 -2.0021769 -2.0021196 -1.4561673 -0.4330555 -0.3756012 -0.3512707 -0.2228798 -0.2214165 0.2185469 0.2712795 0.3108783 0.3210442 0.3333959 0.3445162 0.4073119 0.4382433 0.4445823 0.4475384 0.4565131 0.4643381 0.5548305 0.6346414 0.6450582 0.6629582 0.7466222 0.8315751 0.9090065 0.9114642 0.9405352 0.9874132 1.0168262 1.0437959 1.0637517 1.1001210 1.1110830 1.1352658 1.1833174 1.2018549 1.2205953 1.2764536 1.2933136 1.2990530 1.3052398 1.4051290 1.4651505 1.5096298 1.5659605 1.6393044 1.6438022 1.6793746 1.7247432 1.7604497 1.8151191 1.8175737 1.9328829 1.9389519 1.9907075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.44000 1.00000 7363 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833607 -3.3826041 -3.3824295 -3.3816757 -3.3762829 -3.3760832 -2.0033285 -2.0033206 -2.0032196 -2.0031864 -2.0030650 -2.0030339 -2.0023028 -2.0022853 -2.0021811 -2.0021173 -1.4559807 -0.4342159 -0.3747462 -0.3518288 -0.2242522 -0.2181795 0.2154185 0.2660582 0.3159400 0.3235620 0.3333450 0.3441215 0.4109846 0.4327726 0.4451469 0.4454757 0.4543424 0.4643496 0.5568913 0.6307870 0.6473970 0.6604202 0.7399983 0.8292283 0.9028635 0.9055865 0.9455460 0.9913328 1.0250109 1.0448577 1.0708767 1.0924908 1.1191725 1.1583637 1.1893362 1.1965350 1.2214855 1.2755019 1.2938824 1.3023091 1.3061215 1.4115863 1.4515395 1.5117308 1.5754851 1.6300568 1.6450696 1.6743951 1.7168058 1.7269031 1.8068753 1.8322864 1.9324194 1.9476556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 630.234 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.46000 1.00000 7364 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833941 -3.3827773 -3.3822583 -3.3816437 -3.3762485 -3.3761161 -2.0033194 -2.0033146 -2.0032192 -2.0031837 -2.0030403 -2.0030314 -2.0022964 -2.0022875 -2.0021812 -2.0021090 -1.4557963 -0.4347242 -0.3741090 -0.3529067 -0.2266662 -0.2138303 0.2129639 0.2608377 0.3200063 0.3267696 0.3320909 0.3448698 0.4137649 0.4271957 0.4446440 0.4462296 0.4520056 0.4646221 0.5585041 0.6276279 0.6465563 0.6565093 0.7341276 0.8298660 0.8890846 0.9053781 0.9564526 0.9926069 1.0356011 1.0436827 1.0830679 1.0851750 1.1236130 1.1788776 1.1952240 1.1971506 1.2223448 1.2742008 1.2945601 1.3051113 1.3095102 1.4096687 1.4352158 1.5261725 1.5768995 1.6187724 1.6519826 1.6639000 1.7011414 1.7118167 1.7994957 1.8442430 1.9335438 1.9586874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 751.858 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.48000 1.00000 7365 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834290 -3.3831237 -3.3819159 -3.3816120 -3.3762144 -3.3761487 -2.0033244 -2.0033061 -2.0032124 -2.0031875 -2.0030482 -2.0030339 -2.0022990 -2.0022887 -2.0021695 -2.0020967 -1.4556172 -0.4345789 -0.3737123 -0.3544792 -0.2286179 -0.2099403 0.2114519 0.2558010 0.3232725 0.3300672 0.3302903 0.3459756 0.4152771 0.4218904 0.4451398 0.4474939 0.4499322 0.4651842 0.5587845 0.6255875 0.6424785 0.6512818 0.7292969 0.8340866 0.8755492 0.9081299 0.9690850 0.9906400 1.0441917 1.0479003 1.0786874 1.0967237 1.1222303 1.1906808 1.2036595 1.2046587 1.2221835 1.2726580 1.2951338 1.3053475 1.3165666 1.4063758 1.4167700 1.5491567 1.5734817 1.6103934 1.6394667 1.6490444 1.7004607 1.7087573 1.7938042 1.8539236 1.9346171 1.9698806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.50000 1.00000 7366 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834628 -3.3834615 -3.3815803 -3.3815802 -3.3761810 -3.3761807 -2.0033215 -2.0033005 -2.0032043 -2.0031740 -2.0030229 -2.0030133 -2.0022846 -2.0022838 -2.0021599 -2.0020906 -1.4554459 -0.4337877 -0.3735603 -0.3565214 -0.2300966 -0.2065868 0.2110887 0.2510955 0.3261357 0.3283612 0.3327363 0.3469635 0.4155332 0.4169746 0.4452332 0.4488660 0.4499919 0.4660567 0.5571967 0.6246000 0.6342472 0.6464318 0.7257793 0.8418719 0.8645031 0.9131972 0.9814839 0.9863719 1.0470580 1.0609157 1.0739613 1.1059735 1.1219978 1.1940683 1.2117764 1.2171620 1.2220894 1.2711383 1.2955222 1.3009720 1.3276713 1.3972107 1.4098239 1.5675043 1.5763097 1.6051809 1.6136673 1.6328338 1.7060201 1.7166575 1.7908644 1.8623234 1.9345167 1.9788923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.52000 1.00000 7367 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837871 -3.3834959 -3.3815504 -3.3812594 -3.3762117 -3.3761491 -2.0033247 -2.0033009 -2.0032039 -2.0031755 -2.0030300 -2.0030226 -2.0022845 -2.0022839 -2.0021650 -2.0020920 -1.4552848 -0.4323698 -0.3736387 -0.3590105 -0.2311211 -0.2038131 0.2120074 0.2468301 0.3264880 0.3286983 0.3344122 0.3475999 0.4124895 0.4149424 0.4435038 0.4503172 0.4531970 0.4672390 0.5538391 0.6227048 0.6238018 0.6423002 0.7240330 0.8527327 0.8570427 0.9198139 0.9784241 0.9952844 1.0511651 1.0657588 1.0792931 1.1026918 1.1334205 1.1940907 1.2172868 1.2206790 1.2257696 1.2700672 1.2890416 1.2982855 1.3417471 1.3786342 1.4227925 1.5580733 1.5896894 1.6003318 1.6029079 1.6211544 1.7026290 1.7351197 1.7905131 1.8702127 1.9314653 1.9807210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 836.637 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.54000 1.00000 7368 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840941 -3.3835263 -3.3815222 -3.3809564 -3.3762410 -3.3761188 -2.0033871 -2.0033000 -2.0032122 -2.0031656 -2.0030206 -2.0030152 -2.0022956 -2.0022764 -2.0021588 -2.0020965 -1.4551361 -0.4303540 -0.3739151 -0.3619206 -0.2317359 -0.2016242 0.2142675 0.2430780 0.3247661 0.3305726 0.3353393 0.3478103 0.4084676 0.4139740 0.4414767 0.4518659 0.4574714 0.4687100 0.5493510 0.6095402 0.6218651 0.6384207 0.7247256 0.8534724 0.8660825 0.9272249 0.9708633 1.0066506 1.0551231 1.0632175 1.0933549 1.0983216 1.1478741 1.1922239 1.2168582 1.2197311 1.2279556 1.2699689 1.2789002 1.2990015 1.3451078 1.3749536 1.4433584 1.5418274 1.5755681 1.5941175 1.6032166 1.6406922 1.6986811 1.7519981 1.7930825 1.8778691 1.9257996 1.9697184 1.9855013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.186 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.56000 1.00000 7369 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843792 -3.3835547 -3.3814964 -3.3806785 -3.3762680 -3.3760913 -2.0033959 -2.0033005 -2.0032096 -2.0031714 -2.0030222 -2.0030165 -2.0023247 -2.0022899 -2.0021639 -2.0021046 -1.4550014 -0.4277809 -0.3743442 -0.3652233 -0.2320064 -0.1999898 0.2178490 0.2398750 0.3232537 0.3305607 0.3366580 0.3475714 0.4049094 0.4129367 0.4395223 0.4534927 0.4619139 0.4704293 0.5445612 0.5958892 0.6177940 0.6346985 0.7283679 0.8532926 0.8813873 0.9347596 0.9633959 1.0154857 1.0583186 1.0613202 1.0974495 1.1068510 1.1613980 1.1884806 1.2104027 1.2187590 1.2226488 1.2709077 1.2734606 1.2999854 1.3301951 1.3915025 1.4680023 1.5228865 1.5693359 1.5804592 1.6056872 1.6669465 1.6955231 1.7654822 1.7988609 1.8844329 1.9171650 1.9463680 1.9621331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.58000 1.00000 7370 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846355 -3.3835798 -3.3814729 -3.3804265 -3.3762918 -3.3760679 -2.0033809 -2.0033145 -2.0032060 -2.0031692 -2.0030260 -2.0030040 -2.0023238 -2.0022893 -2.0021983 -2.0021056 -1.4548822 -0.4247026 -0.3748716 -0.3688810 -0.2320104 -0.1988476 0.2226491 0.2372322 0.3219936 0.3283325 0.3387416 0.3469383 0.4018319 0.4120101 0.4376507 0.4551859 0.4660336 0.4723599 0.5402711 0.5825214 0.6114799 0.6312005 0.7349112 0.8551647 0.8982299 0.9418796 0.9572865 1.0201288 1.0607407 1.0623490 1.1005000 1.1166226 1.1715714 1.1840047 1.2017718 1.2134629 1.2170332 1.2734654 1.2736801 1.3010727 1.3143142 1.4066557 1.4922371 1.5104261 1.5667547 1.5712156 1.6099686 1.6793333 1.7034901 1.7745712 1.8088129 1.8864184 1.9065949 1.9172936 1.9466753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 697.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.60000 1.00000 7371 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3836020 -3.3814522 -3.3802072 -3.3763137 -3.3760456 -2.0033681 -2.0033141 -2.0032017 -2.0031665 -2.0030102 -2.0029693 -2.0023027 -2.0022756 -2.0021966 -2.0020973 -1.4547797 -0.4211858 -0.3754398 -0.3728455 -0.2318323 -0.1981137 0.2284738 0.2351314 0.3210069 0.3245936 0.3409907 0.3460017 0.3992227 0.4112725 0.4358136 0.4568902 0.4694746 0.4744560 0.5371395 0.5699990 0.6035527 0.6280268 0.7437808 0.8569976 0.9161925 0.9482796 0.9541883 1.0205785 1.0615151 1.0683168 1.1058163 1.1182427 1.1718184 1.1806848 1.1968543 1.2050057 1.2157470 1.2770735 1.2771072 1.3012632 1.3026465 1.4100679 1.5078744 1.5123138 1.5659963 1.5735868 1.6154895 1.6763458 1.7212291 1.7787569 1.8238210 1.8776193 1.8870510 1.8981641 1.9419926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.62000 1.00000 7372 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850475 -3.3836209 -3.3814349 -3.3800232 -3.3763316 -3.3760265 -2.0033400 -2.0033160 -2.0031885 -2.0031752 -2.0030404 -2.0029633 -2.0023273 -2.0023084 -2.0022087 -2.0020934 -1.4546947 -0.4173172 -0.3770506 -0.3759924 -0.2315554 -0.1976923 0.2335295 0.2350178 0.3198343 0.3202935 0.3430963 0.3448842 0.3970791 0.4107656 0.4339783 0.4585105 0.4720317 0.4766565 0.5356171 0.5587652 0.5949015 0.6252781 0.7541873 0.8565085 0.9344740 0.9542895 0.9557705 1.0188578 1.0634743 1.0748146 1.1089405 1.1106966 1.1603281 1.1814295 1.1972285 1.1990351 1.2170047 1.2812178 1.2819609 1.2914908 1.3049226 1.4009132 1.5092948 1.5278199 1.5665679 1.5922100 1.6212719 1.6713625 1.7347177 1.7786944 1.8411953 1.8594650 1.8599462 1.8947091 1.9428218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.64000 1.00000 7373 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851973 -3.3836360 -3.3814211 -3.3798768 -3.3763458 -3.3760119 -2.0033442 -2.0033160 -2.0031856 -2.0031745 -2.0030431 -2.0029632 -2.0023267 -2.0023082 -2.0022091 -2.0020933 -1.4546280 -0.4132181 -0.3813908 -0.3764791 -0.2312538 -0.1974860 0.2323719 0.2418232 0.3145154 0.3198334 0.3437448 0.3448944 0.3954045 0.4104931 0.4321859 0.4599597 0.4736888 0.4788472 0.5357848 0.5492302 0.5863993 0.6230335 0.7652961 0.8525891 0.9493065 0.9623186 0.9633983 1.0174289 1.0660454 1.0788326 1.0920129 1.1124517 1.1495770 1.1825057 1.1949689 1.1971796 1.2220418 1.2795175 1.2867519 1.2913300 1.3080608 1.3863224 1.5036915 1.5472907 1.5701231 1.6178074 1.6267796 1.6681926 1.7426493 1.7764154 1.8260091 1.8388120 1.8690025 1.8952534 1.9422144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 758.462 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.66000 1.00000 7374 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853067 -3.3836468 -3.3814099 -3.3797705 -3.3763560 -3.3760004 -2.0033533 -2.0033143 -2.0031764 -2.0031625 -2.0030406 -2.0029472 -2.0023246 -2.0023004 -2.0022065 -2.0020789 -1.4545800 -0.4090993 -0.3856705 -0.3768581 -0.2309910 -0.1974079 0.2315988 0.2481805 0.3092910 0.3195825 0.3427548 0.3462741 0.3942019 0.4104166 0.4306085 0.4611109 0.4746080 0.4808344 0.5372692 0.5418328 0.5788945 0.6213719 0.7761005 0.8460946 0.9552643 0.9716939 0.9808400 1.0180360 1.0676105 1.0727583 1.0763027 1.1100814 1.1469948 1.1810063 1.1906328 1.1988312 1.2279683 1.2737654 1.2904701 1.2986981 1.3120481 1.3713466 1.4972949 1.5588016 1.5816217 1.6306959 1.6376685 1.6735506 1.7461733 1.7749065 1.8001726 1.8182487 1.8880137 1.8995240 1.9369885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2026.517 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.68000 1.00000 7375 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853721 -3.3836542 -3.3814037 -3.3797063 -3.3763622 -3.3759941 -2.0033501 -2.0033159 -2.0031806 -2.0031684 -2.0030424 -2.0029444 -2.0023563 -2.0022868 -2.0022071 -2.0020781 -1.4545511 -0.4054647 -0.3893970 -0.3770983 -0.2308137 -0.1973906 0.2311596 0.2529901 0.3051968 0.3194677 0.3420763 0.3471420 0.3934794 0.4104414 0.4294857 0.4618430 0.4750411 0.4822887 0.5370587 0.5391439 0.5734305 0.6203524 0.7848818 0.8394708 0.9574181 0.9797106 1.0009759 1.0218702 1.0500365 1.0665766 1.0712300 1.1087039 1.1495632 1.1790004 1.1861127 1.2011759 1.2323496 1.2695614 1.2923964 1.3059444 1.3156138 1.3589767 1.4926323 1.5619694 1.5962305 1.6321476 1.6430670 1.6925532 1.7453501 1.7767655 1.7781986 1.7997949 1.9006271 1.9066191 1.9281122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.30000 0.70000 1.00000 7376 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853943 -3.3836564 -3.3814022 -3.3796853 -3.3763648 -3.3759920 -2.0033626 -2.0033098 -2.0031826 -2.0031758 -2.0030606 -2.0029520 -2.0023605 -2.0022907 -2.0022197 -2.0020778 -1.4545415 -0.4037539 -0.3911380 -0.3771806 -0.2307512 -0.1973896 0.2310164 0.2548458 0.3035838 0.3194360 0.3418348 0.3474360 0.3932368 0.4104681 0.4290743 0.4620960 0.4751469 0.4828353 0.5353944 0.5400406 0.5713382 0.6200058 0.7885527 0.8364330 0.9580270 0.9826995 1.0151335 1.0253894 1.0356491 1.0600589 1.0718400 1.1085795 1.1512235 1.1781091 1.1839761 1.2019810 1.2336219 1.2679781 1.2927114 1.3093777 1.3170654 1.3537155 1.4909314 1.5626886 1.6026317 1.6320866 1.6432942 1.7059334 1.7412474 1.7690188 1.7816766 1.7885005 1.9047114 1.9127846 1.9206933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1185.235 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.44000 0.44000 0.44000 7377 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855837 -3.3854060 -3.3797127 -3.3795398 -3.3761903 -3.3761534 -2.0033943 -2.0033772 -2.0031763 -2.0031665 -2.0029356 -2.0029148 -2.0023959 -2.0023718 -2.0021938 -2.0020876 -1.4516578 -0.4073879 -0.4053469 -0.3639755 -0.2127140 -0.1982489 0.1928330 0.1944969 0.3209151 0.3406019 0.3458193 0.3931104 0.3979874 0.4043298 0.4141396 0.4395777 0.4678875 0.4786134 0.4980434 0.5015463 0.5667856 0.5755234 0.8390337 0.8461734 0.8885818 0.9327450 1.0026361 1.0173599 1.0956417 1.1556739 1.1744110 1.1840416 1.1850452 1.2023876 1.2059208 1.2153139 1.2212099 1.2386547 1.3576062 1.3764640 1.3799459 1.4264147 1.4963375 1.5108207 1.5946472 1.6383135 1.6695450 1.7027139 1.7729202 1.7873857 1.8131558 1.8645594 1.8672866 1.9006718 1.9637923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2620.267 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 748.648 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.46000 0.44000 7378 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855160 -3.3796081 -3.3795287 -3.3761796 -3.3761629 -2.0033981 -2.0033810 -2.0031678 -2.0031671 -2.0029133 -2.0028805 -2.0024205 -2.0023593 -2.0021939 -2.0020572 -1.4514789 -0.4072078 -0.4062228 -0.3634988 -0.2128303 -0.1970118 0.1901110 0.1934925 0.3205973 0.3400915 0.3463062 0.3936449 0.4015714 0.4030491 0.4137774 0.4435270 0.4714622 0.4789009 0.4903258 0.4918603 0.5666437 0.5715305 0.8383654 0.8538814 0.8886759 0.9221934 1.0203526 1.0333041 1.0948265 1.1429063 1.1765859 1.1850507 1.1861680 1.1991312 1.2065289 1.2165375 1.2190883 1.2307746 1.3715418 1.3756031 1.3811611 1.4233629 1.5229715 1.5306613 1.6193114 1.6354230 1.6615014 1.6720914 1.7668571 1.7903960 1.7933378 1.8499509 1.8623262 1.9257333 1.9738855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.44000 7379 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855822 -3.3795440 -3.3795230 -3.3761730 -3.3761690 -2.0033993 -2.0033831 -2.0031671 -2.0031666 -2.0028795 -2.0028733 -2.0024128 -2.0023555 -2.0021835 -2.0020567 -1.4513705 -0.4070788 -0.4067525 -0.3632212 -0.2130077 -0.1961535 0.1884717 0.1928840 0.3204361 0.3396685 0.3465860 0.3939859 0.4022854 0.4034967 0.4135444 0.4489136 0.4755920 0.4790725 0.4807950 0.4861648 0.5665563 0.5690771 0.8377854 0.8619533 0.8886548 0.9115366 1.0361662 1.0460029 1.0917660 1.1315210 1.1776939 1.1841802 1.1879167 1.1966684 1.2069858 1.2173510 1.2177764 1.2261445 1.3720007 1.3819323 1.3882109 1.4156909 1.5474921 1.5488881 1.6302207 1.6331186 1.6518577 1.6544019 1.7614006 1.7748700 1.7986248 1.8343281 1.8613580 1.9503643 1.9882684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3402.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1801.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 756.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 397.491 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.44000 7380 MATRIX SIZE 674 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856047 -3.3856044 -3.3795216 -3.3795207 -3.3761708 -3.3761708 -2.0033837 -2.0033820 -2.0031671 -2.0031667 -2.0028793 -2.0028725 -2.0024046 -2.0023443 -2.0021811 -2.0020531 -1.4513342 -0.4070322 -0.4069299 -0.3631300 -0.2130836 -0.1958492 0.1879251 0.1926798 0.3203905 0.3395050 0.3466773 0.3941104 0.4020364 0.4040663 0.4134670 0.4520505 0.4763347 0.4791257 0.4791321 0.4821144 0.5665284 0.5682517 0.8375755 0.8659446 0.8886361 0.9065651 1.0431339 1.0512058 1.0894404 1.1266755 1.1783235 1.1833698 1.1885508 1.1960612 1.2071010 1.2173300 1.2176427 1.2248542 1.3715551 1.3821682 1.3974739 1.4086034 1.5568797 1.5600656 1.6225239 1.6322168 1.6469565 1.6572090 1.7594912 1.7667927 1.8047020 1.8258323 1.8610288 1.9634412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 792.068 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.534 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.44000 7381 MATRIX SIZE 697 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849965 -3.3799916 -3.3799916 -3.3767347 -3.3756561 -2.0032451 -2.0032451 -2.0031923 -2.0031505 -2.0031505 -2.0031170 -2.0022938 -2.0022234 -2.0021827 -2.0021318 -1.4607894 -0.4105809 -0.3577284 -0.3577284 -0.2946330 -0.1907541 0.2115538 0.2897347 0.3078562 0.3078562 0.3516645 0.3816033 0.3816033 0.4538557 0.4626533 0.4968982 0.5228787 0.5228787 0.5407242 0.6306550 0.6348784 0.7165838 0.7165838 0.8008123 0.8839109 0.8878395 0.9598330 0.9685672 0.9685672 0.9774890 1.0678082 1.0990391 1.0990391 1.1679805 1.1864560 1.1864560 1.1869862 1.2347391 1.2589671 1.2589671 1.3246942 1.3979596 1.4586670 1.4586670 1.5577432 1.5874787 1.5974273 1.6083930 1.6083930 1.6948008 1.7793981 1.8786995 1.8786995 1.9379203 1.9603295 1.9603295 1.9837529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1647.615 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 745.350 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.46000 0.44000 0.46000 7382 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855843 -3.3854653 -3.3796556 -3.3795391 -3.3761838 -3.3761589 -2.0033877 -2.0033783 -2.0031649 -2.0031626 -2.0029104 -2.0029019 -2.0023999 -2.0023642 -2.0021920 -2.0020681 -1.4515682 -0.4076152 -0.4054697 -0.3637379 -0.2126384 -0.1977879 0.1921428 0.1935487 0.3207624 0.3412253 0.3450511 0.3933679 0.3993525 0.4039340 0.4139614 0.4418743 0.4694714 0.4785569 0.4934766 0.4970659 0.5672433 0.5731440 0.8406053 0.8479039 0.8920099 0.9246463 1.0120502 1.0247114 1.0971900 1.1482823 1.1736559 1.1836423 1.1868222 1.2006139 1.2048654 1.2160737 1.2212252 1.2351624 1.3613096 1.3744416 1.3886123 1.4220185 1.5089623 1.5201272 1.6082072 1.6402245 1.6645484 1.6870288 1.7696349 1.7884752 1.8030070 1.8558406 1.8650944 1.9139716 1.9662336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1841.452 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 707.450 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.348 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.46000 0.46000 7383 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855540 -3.3795713 -3.3795316 -3.3761754 -3.3761670 -2.0033993 -2.0033898 -2.0031678 -2.0031668 -2.0028969 -2.0028773 -2.0024189 -2.0023643 -2.0021909 -2.0020591 -1.4514247 -0.4073773 -0.4062542 -0.3633609 -0.2128611 -0.1966526 0.1900020 0.1925566 0.3205299 0.3409327 0.3453438 0.3938020 0.4020175 0.4031024 0.4136694 0.4463151 0.4732867 0.4783993 0.4858832 0.4891521 0.5671140 0.5698729 0.8406443 0.8548329 0.8923098 0.9132824 1.0292511 1.0386053 1.0954586 1.1365631 1.1758021 1.1849136 1.1870974 1.1985857 1.2044022 1.2169109 1.2190820 1.2286508 1.3725563 1.3769009 1.3888842 1.4160510 1.5329380 1.5405038 1.6271853 1.6394197 1.6541653 1.6611209 1.7644338 1.7835797 1.7943722 1.8451231 1.8578221 1.9384277 1.9773410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 675 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 675 128 allocate hpanel 0.7 MB dimensions 675 128 allocate spanelus 0.7 MB dimensions 675 128 allocate slen 0.7 MB dimensions 675 128 allocate x2 0.7 MB dimensions 675 128 allocate legendre 8.6 MB dimensions 675 13 128 allocate al,bl (row) 0.2 MB dimensions 675 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 675 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3417.187 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1809.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1025.156 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.184 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.50000 0.48000 0.46000 7384 MATRIX SIZE 675 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855985 -3.3855982 -3.3795279 -3.3795268 -3.3761710 -3.3761708 -2.0033909 -2.0033820 -2.0031671 -2.0031668 -2.0028794 -2.0028730 -2.0024080 -2.0023500 -2.0021830 -2.0020548 -1.4513524 -0.4071191 -0.4067771 -0.3631767 -0.2130251 -0.1960271 0.1889215 0.1920611 0.3204293 0.3407248 0.3454900 0.3940417 0.4022436 0.4036685 0.4135132 0.4506938 0.4762879 0.4778428 0.4811305 0.4835173 0.5670564 0.5682057 0.8403959 0.8609009 0.8925427 0.9047237 1.0416123 1.0471193 1.0921951 1.1288199 1.1771755 1.1848391 1.1877851 1.1972967 1.2044584 1.2174691 1.2178664 1.2257340 1.3722852 1.3861539 1.3927495 1.4070294 1.5512299 1.5551523 1.6264464 1.6377515 1.6468964 1.6549817 1.7623004 1.7687284 1.8019094 1.8335354 1.8564753 1.9573221 1.9919727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 679.666 Mflops Seclr4(Backtransform (CPU)) : 0.040 222.924 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.46000 7385 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849919 -3.3849915 -3.3799968 -3.3799966 -3.3767329 -3.3756570 -2.0032457 -2.0032391 -2.0032229 -2.0031447 -2.0031423 -2.0031375 -2.0022959 -2.0022509 -2.0022211 -2.0021590 -1.4607696 -0.4110444 -0.3582250 -0.3577002 -0.2926185 -0.1920113 0.2130330 0.2889221 0.3076149 0.3076403 0.3518170 0.3813284 0.3817198 0.4536093 0.4636003 0.4967510 0.5223637 0.5226288 0.5417581 0.6297020 0.6316722 0.7154991 0.7156670 0.8018115 0.8854099 0.8892191 0.9627683 0.9653665 0.9714238 0.9810979 1.0645846 1.0960565 1.0962254 1.1677146 1.1831801 1.1870762 1.1895776 1.2369578 1.2599858 1.2600358 1.3277279 1.3943173 1.4601416 1.4611377 1.5573432 1.5905388 1.6012932 1.6101443 1.6113868 1.6998129 1.7752787 1.8681631 1.8709147 1.9296392 1.9524217 1.9533534 1.9869404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5286.909 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 983.611 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.798 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.48000 0.44000 0.48000 7386 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855730 -3.3855136 -3.3796101 -3.3795517 -3.3761778 -3.3761651 -2.0033988 -2.0033975 -2.0031677 -2.0031669 -2.0029062 -2.0028988 -2.0024221 -2.0023741 -2.0021935 -2.0020712 -1.4515139 -0.4080147 -0.4052791 -0.3635936 -0.2125977 -0.1975062 0.1918097 0.1928861 0.3206875 0.3416977 0.3444522 0.3935243 0.4001451 0.4036473 0.4138685 0.4438295 0.4714148 0.4777044 0.4894158 0.4949173 0.5681004 0.5711597 0.8413602 0.8492264 0.8968380 0.9164490 1.0185359 1.0300862 1.0992804 1.1412585 1.1720387 1.1829424 1.1881889 1.1990242 1.2044868 1.2161568 1.2218537 1.2327245 1.3639363 1.3721348 1.3976082 1.4153883 1.5171775 1.5283834 1.6203557 1.6420766 1.6574737 1.6749489 1.7654552 1.7908919 1.7963246 1.8491643 1.8640914 1.9263477 1.9635362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.380 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.46000 0.48000 7387 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855801 -3.3855798 -3.3795461 -3.3795460 -3.3761712 -3.3761712 -2.0033999 -2.0033996 -2.0031679 -2.0031671 -2.0028968 -2.0028778 -2.0024232 -2.0023717 -2.0021931 -2.0020615 -1.4514065 -0.4075163 -0.4061814 -0.3633159 -0.2128565 -0.1965521 0.1903379 0.1919063 0.3205167 0.3418262 0.3443765 0.3938542 0.4018470 0.4033757 0.4136367 0.4477348 0.4746145 0.4770203 0.4846791 0.4878984 0.5679623 0.5686497 0.8419272 0.8548768 0.8975912 0.9058277 1.0333952 1.0400566 1.0962562 1.1335929 1.1749720 1.1848359 1.1872401 1.1987439 1.2027659 1.2170077 1.2193068 1.2280791 1.3707407 1.3786689 1.3974929 1.4082732 1.5359766 1.5453138 1.6288267 1.6466098 1.6496766 1.6543739 1.7639789 1.7791683 1.7965860 1.8421309 1.8564246 1.9449359 1.9763725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1930.724 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 722.610 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.132 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.52000 0.48000 0.48000 7388 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855822 -3.3795441 -3.3795230 -3.3761730 -3.3761690 -2.0034002 -2.0033822 -2.0031671 -2.0031669 -2.0028795 -2.0028735 -2.0024134 -2.0023559 -2.0021847 -2.0020568 -1.4513705 -0.4070086 -0.4068205 -0.3632248 -0.2129596 -0.1962151 0.1898265 0.1915961 0.3204644 0.3418493 0.3443529 0.3939731 0.4020129 0.4036525 0.4135539 0.4498272 0.4741475 0.4790716 0.4834906 0.4836843 0.5677411 0.5679823 0.8419251 0.8579462 0.8987704 0.9002298 1.0415983 1.0420641 1.0939210 1.1308623 1.1762962 1.1853579 1.1871451 1.1984826 1.2023929 1.2173392 1.2182416 1.2268000 1.3708474 1.3856672 1.3994651 1.4012245 1.5463109 1.5505246 1.6285307 1.6437026 1.6442055 1.6558878 1.7658227 1.7693562 1.8002079 1.8374744 1.8547871 1.9520909 1.9893683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.48000 7389 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849779 -3.3849764 -3.3800123 -3.3800107 -3.3767295 -3.3756599 -2.0032486 -2.0032435 -2.0032194 -2.0031420 -2.0031344 -2.0031157 -2.0022731 -2.0022447 -2.0022043 -2.0021623 -1.4607119 -0.4112624 -0.3596549 -0.3576165 -0.2898883 -0.1933265 0.2150187 0.2877582 0.3074204 0.3075806 0.3522768 0.3799821 0.3815502 0.4534634 0.4647664 0.4963399 0.5203059 0.5210045 0.5444871 0.6244234 0.6330254 0.7138063 0.7144196 0.8047566 0.8858100 0.8907127 0.9588115 0.9647977 0.9775397 0.9869881 1.0622478 1.0937430 1.0944997 1.1672273 1.1793184 1.1883235 1.1920932 1.2390910 1.2614723 1.2619976 1.3308647 1.3914521 1.4568210 1.4604348 1.5565147 1.5982991 1.6066964 1.6138875 1.6182216 1.7066407 1.7715887 1.8537195 1.8629426 1.9224325 1.9434893 1.9473499 1.9954259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.059 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.48000 7390 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849747 -3.3800134 -3.3799893 -3.3767315 -3.3756579 -2.0032458 -2.0032395 -2.0032300 -2.0031392 -2.0031327 -2.0031085 -2.0022774 -2.0022389 -2.0021970 -2.0021587 -1.4607498 -0.4114997 -0.3584360 -0.3579401 -0.2905967 -0.1932952 0.2145233 0.2880753 0.3073633 0.3074721 0.3519725 0.3809426 0.3819315 0.4533735 0.4645963 0.4966185 0.5213897 0.5229281 0.5426833 0.6249076 0.6324074 0.7143155 0.7148803 0.8027042 0.8871181 0.8904082 0.9654369 0.9659894 0.9695013 0.9857713 1.0615146 1.0919692 1.0951911 1.1676073 1.1826751 1.1869206 1.1909158 1.2390855 1.2607325 1.2620508 1.3307219 1.3910422 1.4580668 1.4678161 1.5569808 1.5916222 1.6060356 1.6112084 1.6161641 1.7050598 1.7716898 1.8575727 1.8639975 1.9218184 1.9435923 1.9479608 1.9891328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.44000 0.50000 7391 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855496 -3.3855492 -3.3795752 -3.3795752 -3.3761714 -3.3761714 -2.0033993 -2.0033980 -2.0031678 -2.0031670 -2.0029061 -2.0028987 -2.0024224 -2.0023745 -2.0021936 -2.0020713 -1.4514957 -0.4081724 -0.4051906 -0.3635451 -0.2125850 -0.1974113 0.1917290 0.1926337 0.3206658 0.3418953 0.3442060 0.3935783 0.4004099 0.4035381 0.4138417 0.4446128 0.4727962 0.4766408 0.4879680 0.4942133 0.5689962 0.5698951 0.8415859 0.8496986 0.9003273 0.9117678 1.0207775 1.0321424 1.1004113 1.1382016 1.1713688 1.1827358 1.1887642 1.1985536 1.2043726 1.2162933 1.2222332 1.2318946 1.3650881 1.3710908 1.4039781 1.4097332 1.5198355 1.5320103 1.6265821 1.6419145 1.6545004 1.6696227 1.7637531 1.7920769 1.7939933 1.8467136 1.8637567 1.9323061 1.9608014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 679 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 679 128 allocate hpanel 0.7 MB dimensions 679 128 allocate spanelus 0.7 MB dimensions 679 128 allocate slen 0.7 MB dimensions 679 128 allocate x2 0.7 MB dimensions 679 128 allocate legendre 8.6 MB dimensions 679 13 128 allocate al,bl (row) 0.2 MB dimensions 679 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 679 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3478.298 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1739.149 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 642.147 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.783 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 0.52000 0.46000 0.50000 7392 MATRIX SIZE 679 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3855937 -3.3855540 -3.3795714 -3.3795316 -3.3761754 -3.3761670 -2.0033997 -2.0033895 -2.0031678 -2.0031669 -2.0028969 -2.0028773 -2.0024192 -2.0023644 -2.0021913 -2.0020591 -1.4514246 -0.4073610 -0.4062683 -0.3633646 -0.2128143 -0.1967124 0.1910654 0.1916044 0.3205447 0.3426859 0.3435100 0.3937912 0.4014225 0.4035744 0.4136682 0.4470286 0.4727145 0.4784254 0.4861692 0.4884796 0.5676977 0.5693401 0.8423532 0.8535638 0.8978298 0.9070221 1.0316329 1.0372892 1.0965098 1.1359991 1.1747706 1.1849788 1.1869456 1.1997147 1.2018027 1.2168993 1.2193248 1.2292008 1.3684457 1.3801209 1.3967096 1.4091746 1.5327162 1.5409192 1.6268778 1.6439767 1.6518593 1.6610927 1.7658724 1.7810899 1.7952330 1.8442255 1.8566996 1.9396213 1.9777671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.50000 7393 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849535 -3.3849512 -3.3800387 -3.3800346 -3.3767237 -3.3756648 -2.0032504 -2.0032336 -2.0032108 -2.0031366 -2.0031338 -2.0030787 -2.0022600 -2.0022354 -2.0021888 -2.0021627 -1.4606171 -0.4112277 -0.3618978 -0.3574789 -0.2865925 -0.1946566 0.2174541 0.2861989 0.3072872 0.3077620 0.3530302 0.3775921 0.3810878 0.4533780 0.4661498 0.4956400 0.5173860 0.5181974 0.5482197 0.6189125 0.6349435 0.7118109 0.7129316 0.8091578 0.8810557 0.8970668 0.9514255 0.9649539 0.9862237 0.9920245 1.0617326 1.0921996 1.0943031 1.1671327 1.1752464 1.1899600 1.1943844 1.2410153 1.2631362 1.2644157 1.3340657 1.3894481 1.4501253 1.4570636 1.5549385 1.6095373 1.6095872 1.6218522 1.6275853 1.7143050 1.7689868 1.8390589 1.8553681 1.9163654 1.9346822 1.9419346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.686 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.50000 7394 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849482 -3.3800404 -3.3799927 -3.3767283 -3.3756609 -2.0032511 -2.0032411 -2.0032315 -2.0031384 -2.0031335 -2.0030990 -2.0022761 -2.0022445 -2.0021942 -2.0021687 -1.4606921 -0.4117047 -0.3597337 -0.3579577 -0.2878915 -0.1946191 0.2165032 0.2868646 0.3072186 0.3074304 0.3524225 0.3795376 0.3818017 0.4532505 0.4657984 0.4962010 0.5191036 0.5217376 0.5451537 0.6199420 0.6336031 0.7127137 0.7136284 0.8054475 0.8876539 0.8918724 0.9596999 0.9670627 0.9737257 0.9931207 1.0593453 1.0890640 1.0945152 1.1671997 1.1800942 1.1876451 1.1927395 1.2410517 1.2619279 1.2637773 1.3337013 1.3885825 1.4523819 1.4702814 1.5560947 1.5954817 1.6110813 1.6152206 1.6244701 1.7119569 1.7689544 1.8437501 1.8565732 1.9150686 1.9338272 1.9432815 1.9963609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1074.981 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.587 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.54000 0.46000 0.52000 7395 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855952 -3.3855160 -3.3796082 -3.3795287 -3.3761796 -3.3761629 -2.0033987 -2.0033808 -2.0031676 -2.0031675 -2.0029134 -2.0028806 -2.0024209 -2.0023595 -2.0021947 -2.0020572 -1.4514789 -0.4071699 -0.4062563 -0.3635062 -0.2127386 -0.1971286 0.1916398 0.1921871 0.3206195 0.3422446 0.3439921 0.3936229 0.4006626 0.4037279 0.4137683 0.4446794 0.4708801 0.4789014 0.4904458 0.4907416 0.5672497 0.5710275 0.8420046 0.8509459 0.8941544 0.9154766 1.0236778 1.0318944 1.0966660 1.1419664 1.1747323 1.1852609 1.1858892 1.2010405 1.2018649 1.2165108 1.2196148 1.2315879 1.3654431 1.3801402 1.3897981 1.4164267 1.5227841 1.5311885 1.6190045 1.6413708 1.6591961 1.6724643 1.7683435 1.7898108 1.7914257 1.8503703 1.8586506 1.9272843 1.9753918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 724.315 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.52000 7396 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849211 -3.3849163 -3.3800749 -3.3800683 -3.3767160 -3.3756717 -2.0032569 -2.0032353 -2.0032056 -2.0031388 -2.0031334 -2.0030809 -2.0022631 -2.0022361 -2.0021887 -2.0021628 -1.4604868 -0.4109374 -0.3648152 -0.3572901 -0.2828911 -0.1959606 0.2202699 0.2842209 0.3072304 0.3082322 0.3540680 0.3742045 0.3803217 0.4532751 0.4677241 0.4946683 0.5140336 0.5145113 0.5525027 0.6132400 0.6373522 0.7098691 0.7112892 0.8144481 0.8744884 0.9055460 0.9437552 0.9624337 0.9950042 0.9968011 1.0638512 1.0924126 1.0955932 1.1677878 1.1709447 1.1910000 1.1960342 1.2426240 1.2648175 1.2662146 1.3372413 1.3882365 1.4412968 1.4517701 1.5527729 1.6099573 1.6224933 1.6310327 1.6394199 1.7199266 1.7687146 1.8280295 1.8489125 1.9112457 1.9261124 1.9377482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 990.386 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.736 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.94000 0.52000 7397 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849836 -3.3849115 -3.3800776 -3.3800060 -3.3767225 -3.3756657 -2.0032567 -2.0032367 -2.0032161 -2.0031375 -2.0031256 -2.0030971 -2.0022743 -2.0022492 -2.0021950 -2.0021670 -1.4605974 -0.4116527 -0.3619261 -0.3578321 -0.2846461 -0.1959396 0.2189161 0.2852583 0.3071297 0.3076525 0.3531626 0.3771290 0.3813230 0.4531979 0.4672047 0.4955054 0.5160751 0.5191982 0.5486555 0.6148140 0.6353368 0.7108299 0.7121398 0.8095872 0.8827983 0.8985011 0.9519017 0.9659384 0.9812828 0.9999563 1.0590517 1.0878831 1.0948619 1.1672792 1.1764200 1.1892537 1.1943959 1.2426683 1.2630747 1.2658395 1.3366548 1.3870047 1.4446223 1.4685566 1.5544611 1.6025606 1.6121577 1.6244591 1.6353357 1.7194422 1.7677442 1.8301629 1.8495481 1.9093803 1.9239697 1.9392603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.52000 7398 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850056 -3.3849086 -3.3800793 -3.3799840 -3.3767252 -3.3756637 -2.0032607 -2.0032362 -2.0032129 -2.0031369 -2.0031320 -2.0030998 -2.0022719 -2.0022603 -2.0021975 -2.0021631 -1.4606344 -0.4118930 -0.3603752 -0.3585745 -0.2852546 -0.1959322 0.2184618 0.2856102 0.3072039 0.3073503 0.3528569 0.3780123 0.3817754 0.4531692 0.4670125 0.4957922 0.5167155 0.5212406 0.5469387 0.6154588 0.6344824 0.7114064 0.7123021 0.8077787 0.8868864 0.8952328 0.9584979 0.9688180 0.9701294 1.0020455 1.0569913 1.0861138 1.0951973 1.1671403 1.1802912 1.1862874 1.1937853 1.2428692 1.2623559 1.2661865 1.3364413 1.3864671 1.4444186 1.4780536 1.5552967 1.5934758 1.6129963 1.6199424 1.6357667 1.7192259 1.7679110 1.8307883 1.8503497 1.9088730 1.9228009 1.9410536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 627.053 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.90000 0.54000 7399 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848807 -3.3848714 -3.3801217 -3.3801122 -3.3767064 -3.3756813 -2.0032661 -2.0032495 -2.0032111 -2.0031551 -2.0031387 -2.0030841 -2.0023051 -2.0022703 -2.0022054 -2.0021754 -1.4603229 -0.4103920 -0.3682746 -0.3570530 -0.2789347 -0.1971970 0.2233838 0.2818463 0.3072655 0.3090012 0.3553704 0.3699137 0.3792536 0.4530673 0.4694151 0.4934174 0.5103331 0.5104541 0.5571153 0.6075201 0.6400566 0.7083406 0.7095696 0.8200213 0.8673330 0.9147828 0.9360275 0.9579839 0.9951294 1.0086929 1.0687695 1.0949527 1.0986311 1.1661191 1.1690393 1.1915829 1.1966889 1.2440796 1.2662239 1.2672954 1.3403164 1.3876668 1.4314585 1.4453430 1.5499739 1.6081388 1.6353730 1.6387452 1.6531717 1.7195188 1.7732609 1.8237827 1.8446083 1.9070660 1.9185184 1.9346870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.987 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.54000 7400 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849621 -3.3848667 -3.3801244 -3.3800291 -3.3767148 -3.3756734 -2.0032654 -2.0032443 -2.0032096 -2.0031470 -2.0031273 -2.0031004 -2.0022860 -2.0022623 -2.0022053 -2.0021704 -1.4604671 -0.4113411 -0.3648038 -0.3576436 -0.2810152 -0.1972138 0.2216933 0.2832427 0.3071004 0.3081797 0.3541875 0.3737412 0.3805247 0.4531274 0.4687826 0.4945385 0.5125838 0.5157456 0.5527612 0.6095408 0.6375674 0.7089368 0.7105628 0.8145757 0.8763431 0.9070947 0.9438465 0.9620638 0.9892867 1.0058075 1.0616103 1.0889860 1.0966470 1.1679817 1.1724952 1.1905603 1.1953350 1.2440465 1.2641667 1.2677105 1.3395838 1.3862724 1.4357631 1.4635484 1.5520743 1.6085060 1.6152077 1.6346683 1.6473787 1.7243477 1.7692460 1.8205533 1.8439933 1.9046920 1.9148217 1.9361658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 964.674 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.94000 0.54000 7401 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850051 -3.3848608 -3.3801278 -3.3799851 -3.3767195 -3.3756686 -2.0032571 -2.0032499 -2.0032055 -2.0031404 -2.0031266 -2.0030940 -2.0022810 -2.0022550 -2.0021950 -2.0021619 -1.4605398 -0.4118212 -0.3622093 -0.3587353 -0.2821107 -0.1972218 0.2208377 0.2839653 0.3072050 0.3075766 0.3535788 0.3755499 0.3813449 0.4531655 0.4684025 0.4951131 0.5137163 0.5192676 0.5497104 0.6108661 0.6358387 0.7098813 0.7107458 0.8113277 0.8829215 0.9018536 0.9517474 0.9658667 0.9760463 1.0099322 1.0561999 1.0858276 1.0966753 1.1676731 1.1782430 1.1876600 1.1945433 1.2443469 1.2630115 1.2685177 1.3390276 1.3852775 1.4354664 1.4810853 1.5537993 1.5954823 1.6133812 1.6265756 1.6488003 1.7267410 1.7688695 1.8187200 1.8444389 1.9037005 1.9120029 1.9396680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.56000 7402 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848304 -3.3848172 -3.3801788 -3.3801646 -3.3766946 -3.3756922 -2.0032920 -2.0032523 -2.0032171 -2.0031756 -2.0031387 -2.0030887 -2.0023084 -2.0022836 -2.0022145 -2.0021753 -1.4601278 -0.4095963 -0.3721556 -0.3567701 -0.2748576 -0.1983244 0.2267054 0.2791364 0.3074018 0.3100511 0.3569434 0.3648526 0.3778953 0.4526990 0.4710901 0.4918904 0.5060806 0.5067392 0.5619327 0.6019337 0.6427604 0.7075319 0.7078436 0.8250973 0.8606572 0.9213136 0.9284309 0.9554207 0.9921731 1.0215074 1.0757027 1.1000977 1.1037503 1.1618462 1.1710755 1.1916641 1.1968334 1.2453643 1.2674915 1.2676127 1.3431755 1.3878416 1.4214500 1.4387241 1.5466461 1.6048472 1.6433585 1.6466294 1.6684890 1.7125425 1.7835807 1.8270574 1.8437396 1.9042715 1.9135165 1.9328853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 840.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.56000 7403 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849314 -3.3848113 -3.3801805 -3.3800621 -3.3767049 -3.3756823 -2.0032646 -2.0032442 -2.0032011 -2.0031522 -2.0031272 -2.0030853 -2.0022841 -2.0022581 -2.0021996 -2.0021677 -1.4603032 -0.4107704 -0.3682308 -0.3574026 -0.2771458 -0.1983992 0.2247545 0.2808557 0.3071566 0.3090144 0.3554875 0.3694578 0.3794219 0.4529698 0.4704509 0.4933023 0.5088029 0.5118448 0.5572400 0.6042247 0.6401021 0.7074104 0.7089567 0.8198210 0.8693692 0.9162456 0.9359862 0.9565138 0.9941004 1.0127664 1.0672257 1.0928782 1.1001251 1.1676131 1.1702421 1.1915082 1.1963328 1.2453491 1.2652724 1.2694854 1.3424762 1.3863082 1.4267813 1.4566277 1.5489675 1.6075846 1.6234246 1.6450390 1.6598980 1.7229567 1.7758468 1.8178962 1.8413338 1.9014207 1.9075321 1.9340943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.56000 7404 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849955 -3.3848040 -3.3801858 -3.3799968 -3.3767116 -3.3756760 -2.0032630 -2.0032464 -2.0032086 -2.0031474 -2.0031217 -2.0030979 -2.0022997 -2.0022664 -2.0022032 -2.0021765 -1.4604097 -0.4114867 -0.3649355 -0.3586231 -0.2786059 -0.1984441 0.2235620 0.2819391 0.3071988 0.3081698 0.3545778 0.3721687 0.3805485 0.4531527 0.4699209 0.4941540 0.5103211 0.5161831 0.5532180 0.6061305 0.6376624 0.7081706 0.7093175 0.8155593 0.8774751 0.9104921 0.9435293 0.9606180 0.9842832 1.0152182 1.0583692 1.0884297 1.0992622 1.1686807 1.1747531 1.1890512 1.1947898 1.2454816 1.2632226 1.2704359 1.3414232 1.3849459 1.4261743 1.4791781 1.5509902 1.6011158 1.6122001 1.6341864 1.6615950 1.7317226 1.7722222 1.8112563 1.8402108 1.8995573 1.9015235 1.9388566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.56000 7405 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850169 -3.3848016 -3.3801875 -3.3799748 -3.3767144 -3.3756747 -2.0032649 -2.0032530 -2.0031988 -2.0031453 -2.0031320 -2.0030854 -2.0022766 -2.0022506 -2.0021986 -2.0021699 -1.4604454 -0.4117275 -0.3632292 -0.3596190 -0.2791085 -0.1984590 0.2231619 0.2823110 0.3074673 0.3076203 0.3542733 0.3730423 0.3809794 0.4532143 0.4697187 0.4944508 0.5108341 0.5179510 0.5515335 0.6069024 0.6366562 0.7089335 0.7090342 0.8139850 0.8809465 0.9079122 0.9467965 0.9672280 0.9736734 1.0185864 1.0540709 1.0871661 1.0991682 1.1684520 1.1789418 1.1862366 1.1940460 1.2455668 1.2629813 1.2708817 1.3410404 1.3844622 1.4258630 1.4897371 1.5518711 1.5916508 1.6143394 1.6283924 1.6627556 1.7348021 1.7716395 1.8090262 1.8395368 1.8989649 1.8999701 1.9408645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.58000 7406 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847713 -3.3847537 -3.3802446 -3.3802260 -3.3766810 -3.3757051 -2.0033062 -2.0032540 -2.0032136 -2.0031938 -2.0031378 -2.0030884 -2.0023113 -2.0022863 -2.0022229 -2.0021756 -1.4599046 -0.4085607 -0.3763500 -0.3564462 -0.2707776 -0.1993022 0.2301258 0.2761412 0.3076529 0.3113493 0.3587721 0.3591933 0.3762598 0.4521093 0.4725315 0.4901101 0.5021746 0.5029343 0.5668669 0.5966746 0.6451196 0.7061784 0.7076836 0.8283737 0.8559680 0.9193632 0.9211117 0.9611894 0.9865151 1.0348415 1.0833778 1.1077255 1.1112703 1.1581121 1.1736103 1.1912380 1.1964235 1.2469836 1.2671923 1.2692902 1.3454108 1.3887744 1.4117311 1.4324531 1.5426948 1.5993949 1.6428082 1.6551442 1.6857346 1.7045616 1.7971789 1.8360960 1.8472562 1.9028955 1.9123171 1.9326737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 859.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.58000 7407 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848908 -3.3847477 -3.3802466 -3.3801056 -3.3766937 -3.3756932 -2.0033003 -2.0032506 -2.0032146 -2.0031866 -2.0031311 -2.0030896 -2.0023091 -2.0022741 -2.0022182 -2.0021722 -1.4601083 -0.4099456 -0.3720877 -0.3571151 -0.2731722 -0.1994542 0.2280051 0.2781501 0.3073103 0.3101222 0.3570403 0.3644074 0.3780234 0.4526378 0.4720513 0.4917826 0.5049067 0.5078576 0.5619404 0.5990304 0.6426376 0.7065887 0.7073532 0.8245733 0.8628478 0.9211086 0.9294192 0.9535587 0.9931822 1.0229703 1.0749724 1.0994751 1.1052911 1.1636734 1.1720576 1.1914535 1.1966323 1.2463558 1.2655475 1.2702057 1.3450573 1.3869874 1.4179432 1.4486152 1.5450235 1.6036739 1.6299072 1.6541264 1.6727079 1.7158088 1.7869723 1.8219934 1.8430348 1.8991747 1.9026606 1.9330924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.58000 7408 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3847386 -3.3802532 -3.3800181 -3.3767017 -3.3756857 -2.0032669 -2.0032474 -2.0031956 -2.0031581 -2.0031259 -2.0031004 -2.0022865 -2.0022714 -2.0022131 -2.0021699 -1.4602460 -0.4108904 -0.3682690 -0.3584028 -0.2748823 -0.1995561 0.2265563 0.2795703 0.3072582 0.3090622 0.3558473 0.3679328 0.3794188 0.4530481 0.4714765 0.4929344 0.5066849 0.5124872 0.5572158 0.6013256 0.6397707 0.7067291 0.7079562 0.8198568 0.8716243 0.9190979 0.9362079 0.9538496 0.9920645 1.0181821 1.0640977 1.0941212 1.1033401 1.1693274 1.1718762 1.1899003 1.1952906 1.2465329 1.2634599 1.2719606 1.3436642 1.3853795 1.4173624 1.4736280 1.5471249 1.6065521 1.6111729 1.6427778 1.6735318 1.7302876 1.7792243 1.8109696 1.8399132 1.8929239 1.8970848 1.9385854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 806.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.58000 7409 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850196 -3.3847337 -3.3802568 -3.3799745 -3.3767069 -3.3756815 -2.0032697 -2.0032422 -2.0032045 -2.0031527 -2.0031351 -2.0030999 -2.0022887 -2.0022666 -2.0022093 -2.0021724 -1.4603154 -0.4113690 -0.3654170 -0.3599454 -0.2757750 -0.1996073 0.2258226 0.2803108 0.3074995 0.3082437 0.3552367 0.3696728 0.3802153 0.4532808 0.4711024 0.4935170 0.5076039 0.5154335 0.5541258 0.6028274 0.6378206 0.7071614 0.7081785 0.8170170 0.8775869 0.9162497 0.9389071 0.9626851 0.9794690 1.0238600 1.0546456 1.0918167 1.1026154 1.1698554 1.1767949 1.1868111 1.1938167 1.2466327 1.2623702 1.2725529 1.3427239 1.3845397 1.4166135 1.4929296 1.5482883 1.5928148 1.6133946 1.6315311 1.6758829 1.7404889 1.7744806 1.8059370 1.8365311 1.8887211 1.8957705 1.9424582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.60000 7410 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847035 -3.3846798 -3.3803195 -3.3802962 -3.3766650 -3.3757196 -2.0033071 -2.0032532 -2.0032101 -2.0031944 -2.0031333 -2.0030855 -2.0023117 -2.0022878 -2.0022221 -2.0021711 -1.4596567 -0.4073037 -0.3807581 -0.3560858 -0.2668008 -0.2000902 0.2335231 0.2729103 0.3080301 0.3128622 0.3531516 0.3608395 0.3743683 0.4512688 0.4734534 0.4880729 0.4989986 0.4990656 0.5718433 0.5919610 0.6468258 0.7046389 0.7088812 0.8282527 0.8550884 0.9104954 0.9141676 0.9742919 0.9788267 1.0480010 1.0910885 1.1170508 1.1212832 1.1553876 1.1765423 1.1903192 1.1956564 1.2486124 1.2661508 1.2711687 1.3464983 1.3906182 1.4026206 1.4269965 1.5380642 1.5912345 1.6362990 1.6605027 1.7002867 1.7043667 1.8107002 1.8485073 1.8555854 1.9031382 1.9166995 1.9340500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 906.849 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.86000 0.60000 7411 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848404 -3.3846750 -3.3803210 -3.3801578 -3.3766797 -3.3757062 -2.0033020 -2.0032391 -2.0032063 -2.0031902 -2.0031340 -2.0030858 -2.0023070 -2.0022760 -2.0022261 -2.0021725 -1.4598851 -0.4088770 -0.3762666 -0.3567856 -0.2692126 -0.2003372 0.2313384 0.2751813 0.3075762 0.3114740 0.3585026 0.3591132 0.3763478 0.4520748 0.4733496 0.4900117 0.5011895 0.5040137 0.5667646 0.5941556 0.6448317 0.7057979 0.7067418 0.8277387 0.8580537 0.9160094 0.9237212 0.9599892 0.9883196 1.0351570 1.0836091 1.1085860 1.1124872 1.1599278 1.1746758 1.1905815 1.1970078 1.2476445 1.2653829 1.2713242 1.3469644 1.3883857 1.4098884 1.4404993 1.5403539 1.5975184 1.6316117 1.6608101 1.6856440 1.7100554 1.8000433 1.8307601 1.8498399 1.8978583 1.9030049 1.9335347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.60000 7412 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849478 -3.3846636 -3.3803296 -3.3800497 -3.3766903 -3.3756964 -2.0032802 -2.0032362 -2.0032015 -2.0031821 -2.0031279 -2.0030990 -2.0022854 -2.0022740 -2.0022237 -2.0021706 -1.4600512 -0.4100374 -0.3720581 -0.3581162 -0.2710707 -0.2005158 0.2297263 0.2769158 0.3074156 0.3102234 0.3573620 0.3629630 0.3779836 0.4527669 0.4728973 0.4914441 0.5029869 0.5086245 0.5615217 0.5966113 0.6418672 0.7058657 0.7067241 0.8235111 0.8662590 0.9196773 0.9339080 0.9501267 0.9956685 1.0226782 1.0723615 1.1025363 1.1089890 1.1659692 1.1733919 1.1895730 1.1962217 1.2473937 1.2633731 1.2730558 1.3454372 1.3864957 1.4095076 1.4658177 1.5422484 1.6031757 1.6158169 1.6518466 1.6841040 1.7240785 1.7891230 1.8165454 1.8451593 1.8871883 1.8965158 1.9392344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 948.700 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.90000 0.60000 7413 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850128 -3.3846572 -3.3803354 -3.3799845 -3.3766968 -3.3756905 -2.0032812 -2.0032434 -2.0032066 -2.0031607 -2.0031340 -2.0031038 -2.0022943 -2.0022830 -2.0022176 -2.0021740 -1.4601520 -0.4107471 -0.3684845 -0.3598915 -0.2722451 -0.2006238 0.2287411 0.2780096 0.3075620 0.3091791 0.3564589 0.3655006 0.3790893 0.4532558 0.4724442 0.4923172 0.5041645 0.5121696 0.5573474 0.5986609 0.6391863 0.7057783 0.7073149 0.8198034 0.8738575 0.9227438 0.9338371 0.9551210 0.9882715 1.0244855 1.0596542 1.0994661 1.1073825 1.1712733 1.1736053 1.1876687 1.1938907 1.2475451 1.2615917 1.2741990 1.3439122 1.3854060 1.4082525 1.4905984 1.5430647 1.5979088 1.6098529 1.6370786 1.6877230 1.7396968 1.7785105 1.8107438 1.8383345 1.8793358 1.8942530 1.9444584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.60000 7414 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850334 -3.3846545 -3.3803371 -3.3799623 -3.3766993 -3.3756883 -2.0032717 -2.0032452 -2.0032019 -2.0031567 -2.0031352 -2.0030907 -2.0022836 -2.0022772 -2.0022016 -2.0021687 -1.4601858 -0.4109858 -0.3667092 -0.3610542 -0.2726472 -0.2006596 0.2284116 0.2783894 0.3078075 0.3086263 0.3561566 0.3663492 0.3794858 0.4534389 0.4722594 0.4926195 0.5045734 0.5135601 0.5557064 0.5994881 0.6380951 0.7058011 0.7075598 0.8184241 0.8769243 0.9245259 0.9307160 0.9657527 0.9765991 1.0304608 1.0520905 1.0986431 1.1068956 1.1716478 1.1770348 1.1860117 1.1928956 1.2477421 1.2612840 1.2746552 1.3433546 1.3850716 1.4079045 1.5026237 1.5427744 1.5891975 1.6147607 1.6290176 1.6892480 1.7481496 1.7722934 1.8103124 1.8342965 1.8772832 1.8936193 1.9466397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 921.385 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.82000 0.62000 7415 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846264 -3.3845983 -3.3804032 -3.3803748 -3.3766470 -3.3757374 -2.0033033 -2.0032322 -2.0032091 -2.0031889 -2.0031382 -2.0030814 -2.0023069 -2.0022844 -2.0022474 -2.0021724 -1.4593878 -0.4058600 -0.3852771 -0.3556950 -0.2630221 -0.2006504 0.2367605 0.2694746 0.3085355 0.3145499 0.3469903 0.3631199 0.3722570 0.4501670 0.4735730 0.4857862 0.4951387 0.4968078 0.5767905 0.5880205 0.6476897 0.7032813 0.7109389 0.8251998 0.8578366 0.8992458 0.9076810 0.9697839 0.9905691 1.0596571 1.0993558 1.1273970 1.1329384 1.1543299 1.1798438 1.1887850 1.1944902 1.2502297 1.2638736 1.2731005 1.3459748 1.3934642 1.3941898 1.4227684 1.5327108 1.5791348 1.6262052 1.6630256 1.7004916 1.7241400 1.8216395 1.8619946 1.8683492 1.9055348 1.9271670 1.9370805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1307.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.62000 7416 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847814 -3.3845940 -3.3804041 -3.3802196 -3.3766637 -3.3757209 -2.0033037 -2.0032404 -2.0032064 -2.0031901 -2.0031295 -2.0030824 -2.0023099 -2.0022858 -2.0022277 -2.0021723 -1.4596373 -0.4075823 -0.3806683 -0.3564194 -0.2653738 -0.2010084 0.2346302 0.2719956 0.3079646 0.3130280 0.3527074 0.3609346 0.3744181 0.4512481 0.4740443 0.4879835 0.4978234 0.5005484 0.5716080 0.5898322 0.6463859 0.7043267 0.7079471 0.8280695 0.8563916 0.9069046 0.9161230 0.9714608 0.9830205 1.0477751 1.0922987 1.1194025 1.1217584 1.1568782 1.1775182 1.1890845 1.1969752 1.2489712 1.2641877 1.2727473 1.3476237 1.3904192 1.4029054 1.4328476 1.5347553 1.5886554 1.6275482 1.6643154 1.6934658 1.7151204 1.8118360 1.8429455 1.8602922 1.8986471 1.9092789 1.9357484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 914.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.86000 0.62000 7417 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849093 -3.3845812 -3.3804151 -3.3800914 -3.3766766 -3.3757093 -2.0033042 -2.0032440 -2.0032070 -2.0031902 -2.0031347 -2.0030902 -2.0023127 -2.0022876 -2.0022265 -2.0021715 -1.4598283 -0.4089379 -0.3761872 -0.3577786 -0.2672888 -0.2012824 0.2329623 0.2740252 0.3076762 0.3116167 0.3572218 0.3593067 0.3762658 0.4522341 0.4739252 0.4896929 0.4994556 0.5049323 0.5659773 0.5921933 0.6436259 0.7047877 0.7066725 0.8257453 0.8622260 0.9119664 0.9288140 0.9579699 0.9933975 1.0316727 1.0817485 1.1127284 1.1163989 1.1621190 1.1759074 1.1882407 1.1971778 1.2483731 1.2625054 1.2739457 1.3462831 1.3883128 1.4031151 1.4568226 1.5362780 1.5963548 1.6186584 1.6604331 1.6904423 1.7208255 1.7994853 1.8259965 1.8545141 1.8864916 1.8988115 1.9407890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.62000 7418 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849955 -3.3845720 -3.3804225 -3.3800043 -3.3766851 -3.3757012 -2.0032847 -2.0032439 -2.0032129 -2.0031851 -2.0031353 -2.0031067 -2.0022949 -2.0022909 -2.0022300 -2.0021735 -1.4599575 -0.4098672 -0.3721174 -0.3596661 -0.2686454 -0.2014666 0.2318239 0.2754590 0.3077057 0.3103743 0.3578906 0.3606697 0.3776404 0.4530416 0.4735539 0.4908612 0.5006815 0.5086601 0.5609968 0.5945339 0.6404929 0.7048667 0.7066871 0.8217551 0.8704845 0.9167289 0.9403476 0.9488460 0.9962796 1.0232919 1.0679671 1.1091609 1.1137688 1.1683601 1.1749146 1.1871974 1.1949906 1.2483594 1.2607596 1.2753653 1.3443357 1.3870447 1.4013627 1.4840643 1.5368902 1.6037631 1.6044340 1.6446465 1.6973831 1.7340230 1.7850694 1.8189234 1.8464668 1.8737979 1.8950343 1.9469480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 875.723 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.62000 7419 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850385 -3.3845673 -3.3804259 -3.3799609 -3.3766901 -3.3756972 -2.0032852 -2.0032485 -2.0032028 -2.0031735 -2.0031430 -2.0030951 -2.0022882 -2.0022839 -2.0022166 -2.0021713 -1.4600227 -0.4103391 -0.3691177 -0.3615430 -0.2693490 -0.2015589 0.2312483 0.2762061 0.3079710 0.3094714 0.3573289 0.3622651 0.3783813 0.4535080 0.4732611 0.4914615 0.5013425 0.5109139 0.5579668 0.5960585 0.6383906 0.7048665 0.7069943 0.8192505 0.8759958 0.9210529 0.9354268 0.9607932 0.9826900 1.0316466 1.0544767 1.1079216 1.1123116 1.1733539 1.1750303 1.1861897 1.1922216 1.2485954 1.2598946 1.2763740 1.3431529 1.3864913 1.4003853 1.5057240 1.5353318 1.5912182 1.6124982 1.6303514 1.7010964 1.7488337 1.7718530 1.8203568 1.8366843 1.8680401 1.8933805 1.9510664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.64000 7420 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845421 -3.3845086 -3.3804944 -3.3804615 -3.3766270 -3.3757556 -2.0033010 -2.0032317 -2.0032120 -2.0031787 -2.0031330 -2.0030624 -2.0023072 -2.0022634 -2.0022412 -2.0021664 -1.4591022 -0.4043058 -0.3897746 -0.3552795 -0.2595248 -0.2009505 0.2396898 0.2658401 0.3091788 0.3163723 0.3410270 0.3655337 0.3700317 0.4488437 0.4728288 0.4832684 0.4911555 0.4955670 0.5816189 0.5850827 0.6476813 0.7021479 0.7133590 0.8215054 0.8622409 0.8877461 0.9017071 0.9599480 1.0082033 1.0679937 1.1099588 1.1381310 1.1435678 1.1565122 1.1828560 1.1872375 1.1940753 1.2515430 1.2608691 1.2750833 1.3435597 1.3866810 1.3970255 1.4203348 1.5264454 1.5625173 1.6163186 1.6635367 1.7034665 1.7450174 1.8289991 1.8739613 1.8843988 1.9123384 1.9426103 1.9430896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.64000 7421 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847133 -3.3845047 -3.3804957 -3.3802903 -3.3766456 -3.3757386 -2.0033069 -2.0032403 -2.0032079 -2.0031875 -2.0031293 -2.0030813 -2.0023114 -2.0022809 -2.0022469 -2.0021717 -1.4593686 -0.4060939 -0.3851921 -0.3560221 -0.2617509 -0.2014312 0.2377434 0.2686248 0.3084822 0.3147503 0.3465731 0.3632051 0.3722653 0.4501451 0.4738866 0.4857047 0.4944910 0.4980247 0.5763508 0.5863369 0.6471328 0.7029794 0.7100153 0.8257885 0.8578358 0.8962488 0.9089907 0.9692553 0.9927159 1.0593929 1.1012686 1.1307200 1.1330012 1.1553580 1.1806443 1.1871454 1.1965365 1.2502276 1.2619420 1.2742434 1.3465684 1.3925940 1.3975801 1.4264011 1.5281570 1.5764422 1.6196316 1.6651225 1.6969411 1.7307256 1.8206787 1.8578413 1.8718106 1.9029589 1.9212971 1.9404058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.64000 7422 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848608 -3.3844902 -3.3805081 -3.3801420 -3.3766606 -3.3757249 -2.0033055 -2.0032437 -2.0032022 -2.0031893 -2.0031332 -2.0030873 -2.0023123 -2.0022758 -2.0022450 -2.0021717 -1.4595807 -0.4076094 -0.3805533 -0.3573992 -0.2636428 -0.2018168 0.2361399 0.2709478 0.3080561 0.3132107 0.3513628 0.3612472 0.3742936 0.4514043 0.4742593 0.4876918 0.4962453 0.5017184 0.5704403 0.5883402 0.6447941 0.7033020 0.7080708 0.8260691 0.8600148 0.9025178 0.9210563 0.9692042 0.9900115 1.0431491 1.0913744 1.1233947 1.1262906 1.1588817 1.1789947 1.1861376 1.1979696 1.2493177 1.2611078 1.2749675 1.3456320 1.3908578 1.3984984 1.4475212 1.5292526 1.5872868 1.6176073 1.6671558 1.6907149 1.7274310 1.8086667 1.8379751 1.8641877 1.8918813 1.9064359 1.9438820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 816.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.64000 7423 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849684 -3.3844788 -3.3805173 -3.3800345 -3.3766714 -3.3757138 -2.0033060 -2.0032442 -2.0032050 -2.0031875 -2.0031349 -2.0031021 -2.0023178 -2.0022800 -2.0022308 -2.0021716 -1.4597350 -0.4087397 -0.3761408 -0.3593464 -0.2650906 -0.2020962 0.2349594 0.2727091 0.3079472 0.3117963 0.3550533 0.3597848 0.3759033 0.4525485 0.4741636 0.4891544 0.4973606 0.5053317 0.5648728 0.5906572 0.6414722 0.7037770 0.7071452 0.8225061 0.8677367 0.9077248 0.9354769 0.9580072 0.9990976 1.0265315 1.0777968 1.1187527 1.1229306 1.1643946 1.1778219 1.1853435 1.1966287 1.2491951 1.2595547 1.2763601 1.3435745 1.3895093 1.3963371 1.4749309 1.5298640 1.5966983 1.6087709 1.6531662 1.7008424 1.7321444 1.7925798 1.8278046 1.8560725 1.8769023 1.8993850 1.9500030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.64000 7424 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850330 -3.3844718 -3.3805229 -3.3799688 -3.3766781 -3.3757077 -2.0032873 -2.0032456 -2.0032039 -2.0031825 -2.0031385 -2.0030999 -2.0022850 -2.0022732 -2.0022263 -2.0021666 -1.4598287 -0.4094342 -0.3723854 -0.3615685 -0.2660008 -0.2022648 0.2342402 0.2738169 0.3081302 0.3106394 0.3573892 0.3588758 0.3769432 0.4533801 0.4739039 0.4900540 0.4980771 0.5079929 0.5607749 0.5926196 0.6385341 0.7043803 0.7067143 0.8191680 0.8749742 0.9118823 0.9475202 0.9527334 0.9924277 1.0277601 1.0622009 1.1175364 1.1201795 1.1701809 1.1771987 1.1851460 1.1933383 1.2493133 1.2583730 1.2776024 1.3419313 1.3887451 1.3946409 1.5010424 1.5287008 1.5966916 1.6065581 1.6361493 1.7100966 1.7434903 1.7764605 1.8274264 1.8464384 1.8648859 1.8959553 1.9556879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.64000 7425 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850555 -3.3844697 -3.3805244 -3.3799466 -3.3766811 -3.3757059 -2.0032900 -2.0032504 -2.0031926 -2.0031751 -2.0031618 -2.0030958 -2.0022902 -2.0022694 -2.0022237 -2.0021688 -1.4598601 -0.4096683 -0.3705823 -0.3628512 -0.2663112 -0.2023211 0.2339983 0.2741931 0.3083267 0.3101041 0.3582928 0.3584573 0.3773037 0.4536882 0.4737757 0.4903671 0.4983247 0.5089924 0.5592361 0.5934082 0.6373504 0.7046950 0.7065439 0.8179060 0.8778510 0.9137070 0.9441513 0.9653950 0.9792113 1.0374802 1.0507879 1.1181596 1.1182917 1.1730158 1.1769987 1.1858558 1.1906877 1.2495184 1.2580176 1.2781973 1.3413779 1.3884604 1.3940951 1.5167437 1.5241954 1.5900742 1.6147454 1.6250420 1.7127562 1.7539275 1.7656424 1.8347761 1.8352249 1.8613817 1.8946792 1.9580160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1974.720 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.66000 7426 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844501 -3.3844110 -3.3805951 -3.3805571 -3.3766055 -3.3757754 -2.0033068 -2.0032328 -2.0032113 -2.0031802 -2.0031343 -2.0030599 -2.0023083 -2.0022770 -2.0022422 -2.0021641 -1.4588042 -0.4028907 -0.3939550 -0.3548459 -0.2563773 -0.2009709 0.2421655 0.2619860 0.3099621 0.3182959 0.3356081 0.3666199 0.3691522 0.4473418 0.4713976 0.4805241 0.4871142 0.4949039 0.5833504 0.5862573 0.6468834 0.7012855 0.7153892 0.8188183 0.8662690 0.8778722 0.8962785 0.9497603 1.0261982 1.0723047 1.1237042 1.1486723 1.1491058 1.1633729 1.1828420 1.1879114 1.1964109 1.2516145 1.2576570 1.2770920 1.3393307 1.3800978 1.4005094 1.4204668 1.5193208 1.5419702 1.6080427 1.6628606 1.7077681 1.7666816 1.8338005 1.8816179 1.9019543 1.9244948 1.9510214 1.9621652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.66000 7427 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846361 -3.3844079 -3.3805950 -3.3803693 -3.3766258 -3.3757568 -2.0033024 -2.0032431 -2.0032114 -2.0031831 -2.0031301 -2.0030675 -2.0023138 -2.0022820 -2.0022470 -2.0021654 -1.4590831 -0.4044807 -0.3897124 -0.3555997 -0.2584253 -0.2015770 0.2405282 0.2650750 0.3091358 0.3166063 0.3406411 0.3656214 0.3699836 0.4488013 0.4728815 0.4831968 0.4908343 0.4966933 0.5805250 0.5842933 0.6470656 0.7017923 0.7124419 0.8227538 0.8606198 0.8855015 0.9030063 0.9600121 1.0098459 1.0683309 1.1118449 1.1415829 1.1444234 1.1566824 1.1832704 1.1855673 1.1966575 1.2511931 1.2590921 1.2759032 1.3436778 1.3907067 1.3973525 1.4223563 1.5203994 1.5605399 1.6111151 1.6644178 1.7010454 1.7499372 1.8265268 1.8735702 1.8823623 1.9125594 1.9356132 1.9502299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.82000 0.66000 7428 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848034 -3.3843910 -3.3806093 -3.3802020 -3.3766428 -3.3757412 -2.0033083 -2.0032445 -2.0032045 -2.0031838 -2.0031319 -2.0030857 -2.0023138 -2.0022760 -2.0022447 -2.0021701 -1.4593123 -0.4060819 -0.3850562 -0.3569858 -0.2602256 -0.2020857 0.2391167 0.2677122 0.3085624 0.3149675 0.3453122 0.3634930 0.3720962 0.4502750 0.4737221 0.4854439 0.4931745 0.4993519 0.5746504 0.5854537 0.6452540 0.7017294 0.7103872 0.8248745 0.8591575 0.8928379 0.9140945 0.9700482 0.9971323 1.0548821 1.1010040 1.1338526 1.1381830 1.1570207 1.1818447 1.1838698 1.1987065 1.2503707 1.2590709 1.2760718 1.3432243 1.3939203 1.3957282 1.4387204 1.5208898 1.5758684 1.6133668 1.6696087 1.6913751 1.7408301 1.8161497 1.8508251 1.8732898 1.9015533 1.9206684 1.9493385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.66000 7429 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849317 -3.3843779 -3.3806204 -3.3800740 -3.3766557 -3.3757295 -2.0033120 -2.0032454 -2.0032031 -2.0031884 -2.0031355 -2.0030882 -2.0023143 -2.0022781 -2.0022449 -2.0021700 -1.4594878 -0.4073814 -0.3804317 -0.3589639 -0.2616838 -0.2024769 0.2380163 0.2698054 0.3082977 0.3134122 0.3492500 0.3617424 0.3739056 0.4517152 0.4740072 0.4872000 0.4943353 0.5025177 0.5687583 0.5873328 0.6419472 0.7022149 0.7089553 0.8221457 0.8652346 0.8990722 0.9276407 0.9697458 0.9977370 1.0359292 1.0881269 1.1275023 1.1348299 1.1607760 1.1806424 1.1830879 1.1981952 1.2499009 1.2579377 1.2772391 1.3413273 1.3927537 1.3932816 1.4646192 1.5218526 1.5878364 1.6104204 1.6621656 1.6964434 1.7389166 1.8004882 1.8349136 1.8645279 1.8888970 1.9094342 1.9537697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.66000 7430 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850176 -3.3843686 -3.3806279 -3.3799871 -3.3766650 -3.3757201 -2.0032935 -2.0032479 -2.0032000 -2.0031865 -2.0031525 -2.0030982 -2.0022874 -2.0022765 -2.0022389 -2.0021668 -1.4596066 -0.4082819 -0.3761927 -0.3613563 -0.2627122 -0.2027406 0.2372699 0.2712703 0.3083541 0.3120478 0.3521270 0.3605010 0.3752077 0.4529460 0.4739354 0.4884026 0.4949602 0.5052413 0.5639103 0.5893575 0.6383727 0.7033805 0.7077657 0.8181757 0.8733409 0.9039766 0.9434851 0.9613729 1.0013969 1.0242637 1.0721273 1.1252374 1.1318113 1.1658572 1.1799540 1.1829682 1.1955265 1.2500128 1.2566262 1.2786264 1.3394213 1.3906291 1.3919489 1.4908388 1.5229518 1.5989553 1.6023631 1.6442802 1.7120185 1.7420904 1.7825463 1.8294705 1.8566924 1.8745290 1.9023923 1.9601593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.66000 7431 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850619 -3.3843643 -3.3806319 -3.3799440 -3.3766700 -3.3757163 -2.0033052 -2.0032514 -2.0032121 -2.0031851 -2.0031759 -2.0030948 -2.0022953 -2.0022750 -2.0022325 -2.0021709 -1.4596665 -0.4087409 -0.3731114 -0.3634907 -0.2632445 -0.2028732 0.2368929 0.2720232 0.3085883 0.3111218 0.3536651 0.3598268 0.3758868 0.4536711 0.4737816 0.4890118 0.4952534 0.5068261 0.5611222 0.5907208 0.6360308 0.7048907 0.7064765 0.8157302 0.8786219 0.9068368 0.9554421 0.9607632 0.9858135 1.0352096 1.0553976 1.1248707 1.1296479 1.1695108 1.1797933 1.1849638 1.1909025 1.2501383 1.2557667 1.2789580 1.3383319 1.3891695 1.3915806 1.5092406 1.5239382 1.5935365 1.6105623 1.6274263 1.7212580 1.7501076 1.7674333 1.8304825 1.8509137 1.8636580 1.8987381 1.9647532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.68000 7432 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843500 -3.3843056 -3.3807043 -3.3806597 -3.3765823 -3.3757968 -2.0033164 -2.0032352 -2.0032144 -2.0031736 -2.0031342 -2.0030545 -2.0023203 -2.0022779 -2.0022405 -2.0021643 -1.4584985 -0.4027814 -0.3966148 -0.3544004 -0.2536260 -0.2007101 0.2440704 0.2578705 0.3108872 0.3202848 0.3310844 0.3643330 0.3716994 0.4457407 0.4695618 0.4775843 0.4830218 0.4943384 0.5829717 0.5906319 0.6454248 0.7007187 0.7162516 0.8179188 0.8634700 0.8764604 0.8914121 0.9395981 1.0433657 1.0741634 1.1398312 1.1515403 1.1584338 1.1690377 1.1806592 1.1904921 1.2050675 1.2492678 1.2560956 1.2792582 1.3338277 1.3745440 1.4029890 1.4239325 1.5116870 1.5188562 1.6013036 1.6617658 1.7126162 1.7890196 1.8378287 1.8853866 1.9189636 1.9399703 1.9636097 1.9818478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1237.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.68000 7433 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845512 -3.3843034 -3.3807022 -3.3804567 -3.3766042 -3.3757764 -2.0033067 -2.0032435 -2.0032092 -2.0031703 -2.0031266 -2.0030636 -2.0023147 -2.0022724 -2.0022371 -2.0021627 -1.4587852 -0.4029632 -0.3939617 -0.3551588 -0.2554603 -0.2014317 0.2428403 0.2613225 0.3099292 0.3185597 0.3352628 0.3666924 0.3690865 0.4472664 0.4712620 0.4804678 0.4869633 0.4960098 0.5814742 0.5864795 0.6462872 0.7007801 0.7144859 0.8205731 0.8623076 0.8767844 0.8982772 0.9499596 1.0277503 1.0736610 1.1249043 1.1485623 1.1545037 1.1628891 1.1830006 1.1872783 1.1987331 1.2506414 1.2565177 1.2777234 1.3391369 1.3862365 1.3994255 1.4220388 1.5111140 1.5419244 1.6036565 1.6631081 1.7058607 1.7706609 1.8305798 1.8844153 1.8950683 1.9270100 1.9483523 1.9673862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.80000 0.68000 7434 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847369 -3.3842847 -3.3807178 -3.3802707 -3.3766231 -3.3757593 -2.0033065 -2.0032448 -2.0032090 -2.0031766 -2.0031304 -2.0030676 -2.0023150 -2.0022769 -2.0022439 -2.0021647 -1.4590271 -0.4044183 -0.3895746 -0.3565454 -0.2571145 -0.2020659 0.2417395 0.2643236 0.3092006 0.3168525 0.3394647 0.3659112 0.3697525 0.4488631 0.4723986 0.4829685 0.4899066 0.4979790 0.5778297 0.5844611 0.6450353 0.7001223 0.7130559 0.8233302 0.8582076 0.8840625 0.9087991 0.9621604 1.0129639 1.0651483 1.1111229 1.1429892 1.1506226 1.1581210 1.1811011 1.1853050 1.1996404 1.2508001 1.2566930 1.2773091 1.3393216 1.3943304 1.3969475 1.4315722 1.5111280 1.5620512 1.6075088 1.6681791 1.6956245 1.7573615 1.8213822 1.8648755 1.8817485 1.9150260 1.9364402 1.9598716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.68000 7435 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848847 -3.3842693 -3.3807310 -3.3801230 -3.3766380 -3.3757454 -2.0033104 -2.0032456 -2.0032030 -2.0031822 -2.0031335 -2.0030842 -2.0023138 -2.0022773 -2.0022445 -2.0021684 -1.4592198 -0.4058208 -0.3848819 -0.3585362 -0.2585136 -0.2025800 0.2408470 0.2667798 0.3087698 0.3151912 0.3433163 0.3639563 0.3716807 0.4505297 0.4730084 0.4850017 0.4914863 0.5004786 0.5723052 0.5850413 0.6418780 0.7003302 0.7116766 0.8212628 0.8620757 0.8915939 0.9211204 0.9727735 1.0031746 1.0476379 1.0984936 1.1362300 1.1473590 1.1586004 1.1795494 1.1843585 1.1998428 1.2505282 1.2559891 1.2780411 1.3376060 1.3917166 1.3967469 1.4542756 1.5126843 1.5775859 1.6092070 1.6698348 1.6906590 1.7505587 1.8081725 1.8410933 1.8748148 1.9030845 1.9254727 1.9593471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.68000 7436 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849924 -3.3842583 -3.3807405 -3.3800159 -3.3766493 -3.3757356 -2.0033160 -2.0032490 -2.0032042 -2.0031918 -2.0031500 -2.0031016 -2.0023198 -2.0022928 -2.0022640 -2.0021770 -1.4593600 -0.4068985 -0.3803418 -0.3610157 -0.2595809 -0.2029551 0.2401991 0.2686135 0.3086679 0.3136563 0.3464452 0.3624209 0.3732112 0.4521173 0.4731719 0.4865026 0.4921136 0.5029914 0.5671110 0.5865782 0.6378481 0.7016346 0.7102406 0.8166074 0.8701374 0.8982325 0.9355965 0.9732173 1.0052377 1.0281633 1.0828233 1.1329791 1.1442073 1.1617876 1.1792661 1.1838086 1.1975053 1.2503970 1.2545848 1.2792551 1.3356158 1.3884520 1.3956955 1.4786427 1.5165652 1.5904094 1.6060378 1.6537200 1.7054568 1.7484293 1.7898359 1.8282176 1.8681161 1.8903832 1.9143413 1.9644354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.68000 7437 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850582 -3.3842516 -3.3807463 -3.3799503 -3.3766561 -3.3757284 -2.0033007 -2.0032499 -2.0032035 -2.0031892 -2.0031692 -2.0030894 -2.0022865 -2.0022757 -2.0022324 -2.0021639 -1.4594451 -0.4075673 -0.3764757 -0.3635996 -0.2602502 -0.2031822 0.2398100 0.2697497 0.3088343 0.3124418 0.3485064 0.3614456 0.3741769 0.4533286 0.4730863 0.4874319 0.4923225 0.5048288 0.5634442 0.5881249 0.6344504 0.7036057 0.7085987 0.8129126 0.8768963 0.9028916 0.9525789 0.9679791 0.9968780 1.0288908 1.0650389 1.1323067 1.1415329 1.1650196 1.1814798 1.1840029 1.1933075 1.2508216 1.2535840 1.2800513 1.3342897 1.3862849 1.3950457 1.4948050 1.5252227 1.5988718 1.6031695 1.6349713 1.7224925 1.7487762 1.7724670 1.8240612 1.8642967 1.8775056 1.9067875 1.9708985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.68000 7438 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850800 -3.3842493 -3.3807483 -3.3799294 -3.3766589 -3.3757264 -2.0033143 -2.0032521 -2.0032109 -2.0031870 -2.0031790 -2.0030933 -2.0023019 -2.0022807 -2.0022380 -2.0021713 -1.4594736 -0.4077935 -0.3746658 -0.3649754 -0.2604784 -0.2032583 0.2396799 0.2701357 0.3089858 0.3119270 0.3492293 0.3610987 0.3745071 0.4537866 0.4730105 0.4877370 0.4923622 0.5055016 0.5621152 0.5887857 0.6331096 0.7050695 0.7073203 0.8115673 0.8794675 0.9045695 0.9641133 0.9683060 0.9817266 1.0419691 1.0501939 1.1322312 1.1403411 1.1661429 1.1828474 1.1858171 1.1891343 1.2511093 1.2528900 1.2802593 1.3337261 1.3854817 1.3948328 1.4991086 1.5318873 1.5944320 1.6142793 1.6207861 1.7303226 1.7508339 1.7631528 1.8234979 1.8640592 1.8702824 1.9041812 1.9738537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.70000 7439 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842435 -3.3841930 -3.3808191 -3.3807676 -3.3765572 -3.3758201 -2.0033221 -2.0032343 -2.0032156 -2.0031541 -2.0031202 -2.0030493 -2.0023215 -2.0022544 -2.0022299 -2.0021658 -1.4581899 -0.4055789 -0.3961250 -0.3539499 -0.2512882 -0.2001945 0.2453398 0.2534498 0.3119565 0.3222890 0.3277480 0.3615724 0.3748114 0.4441206 0.4675307 0.4744910 0.4788728 0.4935151 0.5839840 0.5946738 0.6434169 0.7004469 0.7154526 0.8186375 0.8566671 0.8815621 0.8871045 0.9297867 1.0561500 1.0779932 1.1520591 1.1570566 1.1659893 1.1716171 1.1793199 1.1937988 1.2200069 1.2452074 1.2555240 1.2815669 1.3276005 1.3700754 1.4045513 1.4305018 1.4943342 1.5040790 1.5956416 1.6609644 1.7176683 1.8120373 1.8422519 1.8862582 1.9340464 1.9551346 1.9812872 1.9985529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.70000 7440 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844578 -3.3841915 -3.3808166 -3.3805525 -3.3765810 -3.3757976 -2.0033074 -2.0032350 -2.0032096 -2.0031637 -2.0031253 -2.0030572 -2.0023181 -2.0022613 -2.0022318 -2.0021611 -1.4584796 -0.4026468 -0.3967978 -0.3547062 -0.2528945 -0.2010038 0.2445639 0.2573221 0.3108645 0.3205717 0.3307896 0.3643094 0.3716994 0.4456201 0.4693101 0.4775435 0.4829867 0.4953882 0.5816065 0.5905547 0.6449291 0.6999412 0.7154073 0.8200584 0.8591866 0.8737269 0.8951697 0.9398293 1.0449577 1.0763817 1.1398231 1.1507966 1.1649981 1.1682858 1.1826872 1.1899731 1.2060658 1.2477273 1.2553409 1.2797471 1.3335181 1.3816582 1.4006729 1.4257294 1.4992409 1.5231368 1.5973463 1.6617466 1.7108298 1.7922492 1.8344105 1.8889947 1.9105809 1.9429150 1.9627229 1.9868357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.70000 7441 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846620 -3.3841715 -3.3808337 -3.3803491 -3.3766017 -3.3757790 -2.0033150 -2.0032465 -2.0032138 -2.0031787 -2.0031315 -2.0030696 -2.0023243 -2.0022769 -2.0022410 -2.0021645 -1.4587295 -0.4028165 -0.3938633 -0.3560856 -0.2543657 -0.2017522 0.2438596 0.2607533 0.3099738 0.3188299 0.3341804 0.3667276 0.3690533 0.4472282 0.4705673 0.4802685 0.4863882 0.4971807 0.5788746 0.5865815 0.6442523 0.6984958 0.7153393 0.8226562 0.8555804 0.8774185 0.9055088 0.9524162 1.0304243 1.0726085 1.1225364 1.1474798 1.1624059 1.1637937 1.1804344 1.1873027 1.2019797 1.2491638 1.2549966 1.2786904 1.3342185 1.3939286 1.3982186 1.4278634 1.4996948 1.5464945 1.6014308 1.6655800 1.7011830 1.7755718 1.8251191 1.8801647 1.8888193 1.9310159 1.9493623 1.9773652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.70000 7442 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848289 -3.3841541 -3.3808477 -3.3801813 -3.3766189 -3.3757633 -2.0033101 -2.0032469 -2.0032065 -2.0031746 -2.0031448 -2.0030657 -2.0023152 -2.0022656 -2.0022515 -2.0021662 -1.4589350 -0.4041161 -0.3893707 -0.3580746 -0.2556505 -0.2023901 0.2432882 0.2636357 0.3093674 0.3170940 0.3375929 0.3663706 0.3692869 0.4490044 0.4713507 0.4825801 0.4885508 0.4992005 0.5748219 0.5846028 0.6413365 0.6982064 0.7146511 0.8207259 0.8575589 0.8855697 0.9167338 0.9663470 1.0174573 1.0591974 1.1088011 1.1428941 1.1587015 1.1610916 1.1770323 1.1871436 1.2016142 1.2497523 1.2545673 1.2788767 1.3329008 1.3911052 1.4011496 1.4449894 1.5024153 1.5657680 1.6058101 1.6724483 1.6900958 1.7644581 1.8138787 1.8504169 1.8852267 1.9191108 1.9415424 1.9695811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.70000 7443 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849571 -3.3841407 -3.3808593 -3.3800537 -3.3766318 -3.3757515 -2.0033176 -2.0032478 -2.0032029 -2.0031785 -2.0031479 -2.0030927 -2.0023190 -2.0022744 -2.0022543 -2.0021711 -1.4590925 -0.4053116 -0.3846937 -0.3605953 -0.2566876 -0.2028866 0.2428672 0.2658833 0.3090896 0.3154298 0.3406575 0.3645895 0.3709864 0.4508619 0.4716759 0.4843776 0.4894641 0.5013763 0.5699917 0.5847647 0.6370061 0.6993858 0.7135026 0.8150433 0.8651450 0.8944121 0.9294054 0.9775573 1.0103626 1.0389248 1.0938046 1.1400664 1.1566219 1.1596116 1.1762643 1.1868673 1.1998786 1.2498078 1.2535942 1.2798343 1.3309723 1.3871366 1.4004139 1.4666803 1.5090259 1.5810449 1.6071589 1.6637769 1.6965307 1.7583746 1.7980869 1.8286506 1.8805755 1.9067877 1.9314587 1.9692855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.70000 7444 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850435 -3.3841316 -3.3808672 -3.3799674 -3.3766408 -3.3757435 -2.0033127 -2.0032476 -2.0032038 -2.0031882 -2.0031651 -2.0030833 -2.0022903 -2.0022689 -2.0022531 -2.0021648 -1.4591991 -0.4061643 -0.3803567 -0.3634097 -0.2574178 -0.2032240 0.2425966 0.2674288 0.3091251 0.3139917 0.3429924 0.3633038 0.3722108 0.4525306 0.4716428 0.4856137 0.4896399 0.5032401 0.5659231 0.5858876 0.6326986 0.7015065 0.7119826 0.8098195 0.8725382 0.9019858 0.9447494 0.9792908 1.0083210 1.0248422 1.0759146 1.1397844 1.1534314 1.1607845 1.1786662 1.1868253 1.1958885 1.2499169 1.2527794 1.2808542 1.3294509 1.3841064 1.3994508 1.4811005 1.5227086 1.5942364 1.6043208 1.6446450 1.7149040 1.7547968 1.7790913 1.8183993 1.8774191 1.8945566 1.9198364 1.9756015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.70000 7445 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850882 -3.3841277 -3.3808710 -3.3799238 -3.3766457 -3.3757395 -2.0033145 -2.0032516 -2.0032015 -2.0031900 -2.0031788 -2.0030894 -2.0023001 -2.0022664 -2.0022504 -2.0021708 -1.4592529 -0.4066031 -0.3772364 -0.3657480 -0.2577951 -0.2033941 0.2424640 0.2682151 0.3093075 0.3130679 0.3442613 0.3626248 0.3728421 0.4535632 0.4714932 0.4862463 0.4895815 0.5043064 0.5636277 0.5868622 0.6299775 0.7035007 0.7104931 0.8068978 0.8768070 0.9062677 0.9622302 0.9772050 0.9893799 1.0373989 1.0571259 1.1400806 1.1511891 1.1615722 1.1835704 1.1865925 1.1905822 1.2498695 1.2521677 1.2813064 1.3286151 1.3824958 1.3989630 1.4864144 1.5372798 1.5978938 1.6087753 1.6258964 1.7323319 1.7499299 1.7653647 1.8151179 1.8770644 1.8842945 1.9129589 1.9818794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.72000 7446 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841300 -3.3840747 -3.3809408 -3.3808842 -3.3765314 -3.3758446 -2.0033205 -2.0032397 -2.0032391 -2.0031506 -2.0031351 -2.0030489 -2.0023207 -2.0022683 -2.0022322 -2.0021649 -1.4578833 -0.4095043 -0.3942463 -0.3535025 -0.2493477 -0.1994826 0.2458840 0.2488366 0.3131605 0.3241191 0.3258879 0.3586700 0.3781444 0.4425563 0.4654220 0.4712618 0.4746612 0.4922485 0.5863057 0.5983303 0.6409425 0.7004206 0.7130012 0.8195219 0.8527780 0.8833121 0.8878895 0.9206235 1.0593485 1.0893094 1.1506068 1.1674895 1.1687015 1.1788952 1.1818744 1.1966953 1.2354469 1.2423125 1.2559727 1.2836846 1.3213415 1.3662346 1.4057309 1.4392142 1.4691920 1.4968354 1.5902631 1.6603964 1.7222466 1.8350607 1.8475233 1.8848750 1.9473481 1.9668290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.74000 0.72000 7447 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843571 -3.3840733 -3.3809380 -3.3806569 -3.3765564 -3.3758205 -2.0033136 -2.0032346 -2.0032192 -2.0031605 -2.0031282 -2.0030570 -2.0023207 -2.0022717 -2.0022329 -2.0021604 -1.4581712 -0.4053757 -0.3963485 -0.3542491 -0.2507348 -0.2003313 0.2456337 0.2530345 0.3119374 0.3225874 0.3275173 0.3615074 0.3748019 0.4439463 0.4672084 0.4744515 0.4789404 0.4944599 0.5828538 0.5945404 0.6431054 0.6992237 0.7147679 0.8209935 0.8536984 0.8740621 0.8943806 0.9300053 1.0583038 1.0802383 1.1502512 1.1553563 1.1698347 1.1738970 1.1837524 1.1928884 1.2199576 1.2433834 1.2548106 1.2817514 1.3273181 1.3772919 1.4015370 1.4324135 1.4825399 1.5079049 1.5917990 1.6606836 1.7156460 1.8141939 1.8389367 1.8908758 1.9247017 1.9573640 1.9807627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.76000 0.72000 7448 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845777 -3.3840516 -3.3809564 -3.3804353 -3.3765786 -3.3758001 -2.0033140 -2.0032456 -2.0032136 -2.0031667 -2.0031287 -2.0030592 -2.0023223 -2.0022646 -2.0022323 -2.0021601 -1.4584243 -0.4023351 -0.3968250 -0.3556131 -0.2520076 -0.2011635 0.2453685 0.2569437 0.3108838 0.3208597 0.3298251 0.3641675 0.3717940 0.4454588 0.4684900 0.4773835 0.4827212 0.4964191 0.5793743 0.5902834 0.6430358 0.6968518 0.7165195 0.8236135 0.8511430 0.8731402 0.9043885 0.9423023 1.0474609 1.0773741 1.1352586 1.1488454 1.1668321 1.1742923 1.1840677 1.1890667 1.2083124 1.2457787 1.2544616 1.2803362 1.3285802 1.3935839 1.3972026 1.4293242 1.4864213 1.5307248 1.5957782 1.6634632 1.7070654 1.7948055 1.8291178 1.8940059 1.8961976 1.9462314 1.9630065 1.9972442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.78000 0.72000 7449 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847643 -3.3840326 -3.3809725 -3.3802491 -3.3765977 -3.3757828 -2.0033177 -2.0032496 -2.0032126 -2.0031683 -2.0031441 -2.0030681 -2.0023242 -2.0022695 -2.0022510 -2.0021655 -1.4586379 -0.4024468 -0.3936682 -0.3575891 -0.2531409 -0.2019125 0.2451859 0.2603372 0.3100940 0.3190829 0.3324510 0.3665260 0.3691911 0.4472046 0.4693243 0.4799404 0.4854336 0.4983166 0.5758813 0.5865523 0.6404431 0.6959013 0.7170877 0.8214735 0.8519508 0.8805742 0.9147751 0.9569679 1.0342336 1.0690889 1.1193715 1.1449870 1.1645652 1.1708089 1.1782496 1.1890813 1.2044473 1.2469667 1.2540630 1.2797327 1.3275935 1.3907555 1.4050877 1.4381065 1.4910351 1.5525385 1.6012447 1.6698236 1.6954653 1.7796541 1.8178696 1.8633446 1.8949702 1.9359424 1.9527630 1.9869237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1254.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.08000 0.80000 0.72000 7450 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849120 -3.3840171 -3.3809855 -3.3801010 -3.3766126 -3.3757689 -2.0033164 -2.0032494 -2.0032063 -2.0031709 -2.0031451 -2.0030656 -2.0023191 -2.0022688 -2.0022523 -2.0021646 -1.4588083 -0.4035749 -0.3891177 -0.3601221 -0.2540932 -0.2025300 0.2450928 0.2630866 0.3096264 0.3173270 0.3350924 0.3669746 0.3685671 0.4491820 0.4697078 0.4820309 0.4868314 0.5002684 0.5719942 0.5845865 0.6359495 0.6967664 0.7167765 0.8142004 0.8593485 0.8910166 0.9257522 0.9723729 1.0232019 1.0513638 1.1047376 1.1430844 1.1619603 1.1677329 1.1746273 1.1895103 1.2023997 1.2473959 1.2536973 1.2803014 1.3259014 1.3858683 1.4057400 1.4563564 1.5002456 1.5705204 1.6058452 1.6725974 1.6892321 1.7695969 1.8047598 1.8345526 1.8924428 1.9239444 1.9478435 1.9773000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.72000 7451 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850199 -3.3840060 -3.3809954 -3.3799946 -3.3766239 -3.3757591 -2.0033239 -2.0032483 -2.0032069 -2.0031897 -2.0031650 -2.0030891 -2.0023140 -2.0022791 -2.0022558 -2.0021689 -1.4589323 -0.4045581 -0.3845352 -0.3630551 -0.2548180 -0.2029867 0.2450632 0.2651047 0.3094928 0.3157162 0.3373770 0.3653824 0.3700211 0.4512042 0.4696537 0.4835697 0.4871744 0.5020723 0.5681683 0.5844426 0.6308966 0.6988580 0.7158694 0.8069825 0.8672721 0.9018571 0.9386118 0.9842060 1.0179368 1.0300643 1.0872340 1.1443997 1.1594631 1.1647473 1.1751998 1.1897290 1.1986739 1.2471307 1.2533330 1.2811742 1.3241461 1.3819036 1.4045214 1.4693028 1.5174155 1.5853311 1.6069094 1.6556195 1.7045616 1.7630874 1.7873187 1.8156227 1.8901555 1.9115460 1.9368880 1.9789482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.72000 7452 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850859 -3.3839994 -3.3810010 -3.3799287 -3.3766302 -3.3757531 -2.0033062 -2.0032489 -2.0031965 -2.0031891 -2.0031705 -2.0030829 -2.0022902 -2.0022644 -2.0022498 -2.0021635 -1.4590076 -0.4051860 -0.3806151 -0.3659341 -0.2552720 -0.2032653 0.2450644 0.2663367 0.3096056 0.3144865 0.3389413 0.3643754 0.3709348 0.4528531 0.4693421 0.4845275 0.4870554 0.5033550 0.5654070 0.5851388 0.6268714 0.7011406 0.7146980 0.8021024 0.8727592 0.9097395 0.9549277 0.9871876 1.0026753 1.0310009 1.0679086 1.1470426 1.1568590 1.1623640 1.1802782 1.1899843 1.1935970 1.2469147 1.2533334 1.2820685 1.3231394 1.3793989 1.4037102 1.4750931 1.5377440 1.5974611 1.6057025 1.6357272 1.7241062 1.7567742 1.7700061 1.8079805 1.8895277 1.9006895 1.9257743 1.9871846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 446.054 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.86000 0.72000 7453 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851081 -3.3839976 -3.3810031 -3.3799079 -3.3766330 -3.3757525 -2.0033229 -2.0032517 -2.0031993 -2.0031954 -2.0031824 -2.0030871 -2.0023067 -2.0022749 -2.0022731 -2.0021715 -1.4590329 -0.4054003 -0.3788104 -0.3673853 -0.2554268 -0.2033589 0.2450664 0.2667509 0.3097101 0.3139924 0.3394968 0.3640230 0.3712440 0.4535009 0.4691547 0.4848425 0.4869442 0.5038168 0.5644060 0.5855484 0.6253147 0.7022034 0.7140738 0.8003923 0.8747034 0.9124901 0.9692043 0.9842891 0.9886952 1.0452968 1.0510266 1.1485118 1.1550223 1.1615701 1.1859895 1.1869623 1.1905340 1.2464946 1.2531047 1.2821941 1.3226695 1.3785234 1.4034109 1.4765562 1.5478600 1.5988089 1.6134667 1.6202743 1.7417841 1.7431394 1.7644555 1.8058931 1.8896712 1.8956226 1.9214326 1.9922612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.431 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.74000 7454 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840101 -3.3839492 -3.3810692 -3.3810070 -3.3765031 -3.3758705 -2.0033232 -2.0032399 -2.0032271 -2.0031416 -2.0031344 -2.0030485 -2.0023214 -2.0022714 -2.0022268 -2.0021526 -1.4575835 -0.4135163 -0.3920100 -0.3530644 -0.2477567 -0.1986611 0.2432065 0.2467082 0.3145077 0.3245331 0.3266849 0.3556965 0.3816679 0.4411134 0.4632901 0.4679319 0.4703908 0.4905268 0.5896953 0.6015833 0.6381042 0.7005528 0.7093499 0.8185604 0.8538898 0.8799778 0.8950990 0.9124473 1.0571832 1.1041413 1.1468579 1.1646580 1.1713521 1.1866189 1.1952825 1.2001567 1.2342468 1.2481040 1.2662160 1.2857271 1.3157488 1.3630375 1.4073883 1.4426299 1.4511396 1.4907869 1.5856093 1.6604021 1.7262306 1.8533902 1.8578158 1.8807531 1.9601973 1.9724691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1656.869 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.040 209.503 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.74000 7455 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842490 -3.3839488 -3.3810651 -3.3807669 -3.3765298 -3.3758449 -2.0033238 -2.0032347 -2.0032122 -2.0031496 -2.0031290 -2.0030426 -2.0023183 -2.0022632 -2.0022264 -2.0021523 -1.4578647 -0.4093199 -0.3944248 -0.3537945 -0.2489548 -0.1994822 0.2458699 0.2486704 0.3131508 0.3243284 0.3258267 0.3585835 0.3781353 0.4423310 0.4650421 0.4712342 0.4748456 0.4930746 0.5852147 0.5982768 0.6409121 0.6985234 0.7126477 0.8217642 0.8510735 0.8738522 0.8963717 0.9208346 1.0625256 1.0909841 1.1481327 1.1648909 1.1739033 1.1769801 1.1908852 1.1959472 1.2356322 1.2406634 1.2546823 1.2838091 1.3212337 1.3733404 1.4027222 1.4411121 1.4612930 1.4973945 1.5869146 1.6601558 1.7199953 1.8360689 1.8448866 1.8905677 1.9373653 1.9683401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1008.523 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.74000 0.74000 7456 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844859 -3.3839254 -3.3810849 -3.3805295 -3.3765544 -3.3758226 -2.0033123 -2.0032461 -2.0032213 -2.0031552 -2.0031401 -2.0030407 -2.0023187 -2.0022676 -2.0022405 -2.0021588 -1.4581161 -0.4050312 -0.3963747 -0.3551359 -0.2500362 -0.2003490 0.2462140 0.2528385 0.3119320 0.3228443 0.3267338 0.3613277 0.3748938 0.4436495 0.4663001 0.4743397 0.4789732 0.4953338 0.5805537 0.5942842 0.6414944 0.6951646 0.7161647 0.8258918 0.8470523 0.8701389 0.9052660 0.9323738 1.0609833 1.0823915 1.1444894 1.1523104 1.1671434 1.1819895 1.1904206 1.1911984 1.2206669 1.2416836 1.2538065 1.2819751 1.3228292 1.3909824 1.3967014 1.4347702 1.4711036 1.5161138 1.5905675 1.6619548 1.7123911 1.8143322 1.8343590 1.8989355 1.9091812 1.9589948 1.9795660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.74000 7457 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846905 -3.3839047 -3.3811031 -3.3803257 -3.3765749 -3.3758035 -2.0033177 -2.0032448 -2.0032137 -2.0031555 -2.0031445 -2.0030589 -2.0023204 -2.0022735 -2.0022434 -2.0021626 -1.4583332 -0.4018457 -0.3967012 -0.3570887 -0.2510018 -0.2011778 0.2464359 0.2568060 0.3109529 0.3210949 0.3282887 0.3638227 0.3720213 0.4452339 0.4671435 0.4771174 0.4821816 0.4973891 0.5764285 0.5899906 0.6393155 0.6934704 0.7182369 0.8243052 0.8461575 0.8760771 0.9150144 0.9468376 1.0508235 1.0766907 1.1303985 1.1449398 1.1661516 1.1786770 1.1876959 1.1900417 1.2102076 1.2434462 1.2538153 1.2809653 1.3221234 1.3901987 1.4072981 1.4356386 1.4788211 1.5385601 1.5962969 1.6667370 1.7021503 1.7957558 1.8222076 1.8775391 1.9039364 1.9501271 1.9638641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1091.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.78000 0.74000 7458 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848576 -3.3838873 -3.3811179 -3.3801583 -3.3765917 -3.3757879 -2.0033167 -2.0032430 -2.0032173 -2.0031612 -2.0031445 -2.0030566 -2.0023150 -2.0022715 -2.0022501 -2.0021622 -1.4585119 -0.4018546 -0.3933897 -0.3596141 -0.2518329 -0.2019019 0.2467089 0.2601829 0.3102840 0.3192924 0.3301477 0.3659603 0.3695953 0.4471561 0.4675387 0.4794753 0.4841224 0.4993389 0.5728749 0.5863793 0.6347914 0.6938884 0.7191812 0.8148872 0.8538605 0.8869773 0.9248614 0.9633353 1.0391327 1.0633639 1.1155576 1.1416270 1.1666571 1.1714339 1.1827845 1.1916277 1.2056345 1.2442764 1.2539346 1.2810163 1.3206133 1.3840532 1.4113846 1.4487459 1.4904302 1.5589107 1.6027775 1.6747227 1.6896443 1.7818463 1.8091583 1.8462230 1.9038099 1.9412261 1.9574431 1.9925545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 889.576 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.74000 7459 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849865 -3.3838745 -3.3811300 -3.3800317 -3.3766051 -3.3757764 -2.0033349 -2.0032513 -2.0032111 -2.0031870 -2.0031654 -2.0030971 -2.0023315 -2.0022949 -2.0022561 -2.0021763 -1.4586489 -0.4027995 -0.3888434 -0.3626021 -0.2524997 -0.2024761 0.2469992 0.2628018 0.3099536 0.3175628 0.3320056 0.3674456 0.3678790 0.4493377 0.4674306 0.4813095 0.4848261 0.5011422 0.5696865 0.5843617 0.6291655 0.6958006 0.7194014 0.8051814 0.8625139 0.9003475 0.9353619 0.9799552 1.0300158 1.0423938 1.0986840 1.1425268 1.1648610 1.1694393 1.1777546 1.1923952 1.2015564 1.2441041 1.2538108 1.2813338 1.3187664 1.3789796 1.4102273 1.4604585 1.5100830 1.5756881 1.6071837 1.6669495 1.6944483 1.7720422 1.7946735 1.8189429 1.9022098 1.9287856 1.9535670 1.9831806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 646.896 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.12000 0.82000 0.74000 7460 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850738 -3.3838657 -3.3811376 -3.3799447 -3.3766135 -3.3757684 -2.0033257 -2.0032516 -2.0032038 -2.0031858 -2.0031712 -2.0030828 -2.0023029 -2.0022769 -2.0022539 -2.0021630 -1.4587417 -0.4035681 -0.3844844 -0.3657677 -0.2529675 -0.2028709 0.2472462 0.2645806 0.3099255 0.3161080 0.3335238 0.3663008 0.3688613 0.4514891 0.4668865 0.4825849 0.4847817 0.5025799 0.5670656 0.5839719 0.6239901 0.6981785 0.7191722 0.7978261 0.8691051 0.9125170 0.9485990 0.9922061 1.0178266 1.0296539 1.0793557 1.1457778 1.1610340 1.1709088 1.1774422 1.1930605 1.1964702 1.2438519 1.2541039 1.2823411 1.3175874 1.3754178 1.4090568 1.4666218 1.5342403 1.5898154 1.6080998 1.6474385 1.7128779 1.7648791 1.7771135 1.8034952 1.9016462 1.9169211 1.9419262 1.9889982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.74000 7461 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851175 -3.3838612 -3.3811411 -3.3799009 -3.3766182 -3.3757657 -2.0033122 -2.0032499 -2.0031992 -2.0031879 -2.0031785 -2.0030815 -2.0022934 -2.0022704 -2.0022660 -2.0021642 -1.4587885 -0.4039754 -0.3813572 -0.3682709 -0.2532092 -0.2030714 0.2473875 0.2654785 0.3100334 0.3152186 0.3343804 0.3656153 0.3694556 0.4529440 0.4663005 0.4832386 0.4845675 0.5033798 0.5655593 0.5842722 0.6208225 0.6998432 0.7188424 0.7938819 0.8726352 0.9191912 0.9658228 0.9908812 1.0003134 1.0404302 1.0595960 1.1488640 1.1579707 1.1696503 1.1830332 1.1898887 1.1936475 1.2434540 1.2544085 1.2829994 1.3169394 1.3735738 1.4084408 1.4691166 1.5530616 1.5991098 1.6100555 1.6280621 1.7321860 1.7524546 1.7663320 1.7982669 1.9004977 1.9103233 1.9332203 1.9991341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.68000 0.76000 7462 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838852 -3.3838179 -3.3812043 -3.3811358 -3.3764732 -3.3758980 -2.0033319 -2.0032352 -2.0032345 -2.0031364 -2.0031320 -2.0030624 -2.0023399 -2.0022784 -2.0022186 -2.0021262 -1.4572953 -0.4173724 -0.3896574 -0.3526428 -0.2464409 -0.1978388 0.2380868 0.2465961 0.3159887 0.3248830 0.3285522 0.3526881 0.3853598 0.4398314 0.4611616 0.4645466 0.4660594 0.4884121 0.5937193 0.6044324 0.6350946 0.7006969 0.7051503 0.8156309 0.8593358 0.8770322 0.9034613 0.9055634 1.0534775 1.1181244 1.1418499 1.1605549 1.1718860 1.1899804 1.2037435 1.2122322 1.2309401 1.2465000 1.2865403 1.2876311 1.3123966 1.3599911 1.4084601 1.4198027 1.4625712 1.4866078 1.5815959 1.6607911 1.7293983 1.8566994 1.8751096 1.8795772 1.9698480 1.9734558 1.9991178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.76000 7463 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841346 -3.3838186 -3.3811987 -3.3808845 -3.3765010 -3.3758710 -2.0033304 -2.0032377 -2.0032252 -2.0031443 -2.0031313 -2.0030467 -2.0023267 -2.0022703 -2.0022196 -2.0021408 -1.4575650 -0.4133492 -0.3921474 -0.3533497 -0.2474979 -0.1985527 0.2428339 0.2468548 0.3144960 0.3244396 0.3269964 0.3555919 0.3816503 0.4408291 0.4628410 0.4679141 0.4707148 0.4912273 0.5883823 0.6017751 0.6384514 0.6976429 0.7096015 0.8204380 0.8535224 0.8728283 0.9006026 0.9127996 1.0609144 1.1054680 1.1439590 1.1643609 1.1767140 1.1832608 1.1987145 1.2034179 1.2340181 1.2477776 1.2638891 1.2857666 1.3158612 1.3696357 1.4046261 1.4380854 1.4515494 1.4902069 1.5826353 1.6600999 1.7237891 1.8514161 1.8566751 1.8879751 1.9495636 1.9728591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.76000 7464 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843862 -3.3837940 -3.3812200 -3.3806319 -3.3765267 -3.3758470 -2.0033294 -2.0032408 -2.0032121 -2.0031495 -2.0031396 -2.0030454 -2.0023283 -2.0022609 -2.0022259 -2.0021443 -1.4578099 -0.4089958 -0.3944021 -0.3546615 -0.2484159 -0.1993872 0.2462356 0.2486296 0.3131146 0.3240081 0.3257876 0.3583845 0.3782033 0.4418835 0.4640469 0.4711529 0.4751896 0.4937966 0.5824749 0.5983373 0.6397102 0.6934119 0.7142936 0.8271572 0.8469187 0.8676135 0.9076650 0.9231114 1.0660293 1.0930534 1.1429254 1.1626495 1.1679767 1.1838107 1.1938309 1.1999902 1.2367414 1.2381898 1.2528357 1.2836423 1.3173826 1.3869528 1.3976717 1.4421671 1.4542067 1.5041029 1.5859492 1.6611205 1.7170743 1.8329380 1.8415543 1.9009586 1.9209678 1.9686911 1.9976198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.74000 0.76000 7465 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846081 -3.3837716 -3.3812389 -3.3804106 -3.3765489 -3.3758261 -2.0033165 -2.0032460 -2.0032214 -2.0031545 -2.0031442 -2.0030405 -2.0023200 -2.0022692 -2.0022379 -2.0021449 -1.4580255 -0.4045546 -0.3961985 -0.3565824 -0.2492188 -0.2002454 0.2470242 0.2529381 0.3119441 0.3228414 0.3256485 0.3609662 0.3750936 0.4432036 0.4648926 0.4741363 0.4788599 0.4961271 0.5772752 0.5940341 0.6380428 0.6909761 0.7176440 0.8295942 0.8410259 0.8719591 0.9168765 0.9367200 1.0640679 1.0839834 1.1379010 1.1480268 1.1651083 1.1857132 1.1901102 1.1978368 1.2210213 1.2399545 1.2530654 1.2821263 1.3168976 1.3893421 1.4069342 1.4379018 1.4661995 1.5248053 1.5914949 1.6644394 1.7082909 1.8120519 1.8282996 1.8908550 1.9110519 1.9601167 1.9786274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1040.938 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.76000 0.76000 7466 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847943 -3.3837524 -3.3812559 -3.3802248 -3.3765677 -3.3758087 -2.0033208 -2.0032458 -2.0032274 -2.0031570 -2.0031420 -2.0030550 -2.0023166 -2.0022765 -2.0022453 -2.0021476 -1.4582078 -0.4011852 -0.3964312 -0.3590841 -0.2499120 -0.2010444 0.2476177 0.2570560 0.3110658 0.3211692 0.3263320 0.3632296 0.3724093 0.4449077 0.4653094 0.4767371 0.4813401 0.4982587 0.5732002 0.5895897 0.6336245 0.6908699 0.7199198 0.8178027 0.8493607 0.8824062 0.9261527 0.9531556 1.0548329 1.0741092 1.1260494 1.1394076 1.1652142 1.1787489 1.1915291 1.1950834 1.2108429 1.2411679 1.2537029 1.2814794 1.3155246 1.3816672 1.4167427 1.4444728 1.4800167 1.5463641 1.5987665 1.6711820 1.6966258 1.7949358 1.8137880 1.8601477 1.9146137 1.9550663 1.9649539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.78000 0.76000 7467 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849423 -3.3837372 -3.3812692 -3.3800773 -3.3765823 -3.3757947 -2.0033234 -2.0032421 -2.0032176 -2.0031699 -2.0031567 -2.0030630 -2.0023232 -2.0022818 -2.0022487 -2.0021505 -1.4583532 -0.4010451 -0.3930469 -0.3620876 -0.2504847 -0.2017199 0.2482193 0.2604725 0.3105197 0.3194276 0.3273474 0.3650668 0.3702388 0.4470278 0.4651933 0.4788659 0.4825235 0.5001982 0.5702458 0.5859530 0.6276003 0.6924893 0.7215788 0.8053724 0.8588898 0.8968117 0.9352857 0.9711974 1.0446577 1.0562638 1.1101582 1.1377960 1.1667408 1.1730462 1.1874785 1.1954702 1.2050665 1.2414510 1.2544168 1.2817340 1.3138187 1.3751802 1.4165333 1.4552983 1.5013307 1.5653046 1.6055985 1.6769278 1.6870371 1.7819401 1.7994346 1.8296861 1.9139990 1.9458923 1.9631632 1.9938905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1068.131 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.80000 0.76000 7468 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837266 -3.3812793 -3.3799706 -3.3765936 -3.3757850 -2.0033348 -2.0032446 -2.0032164 -2.0031836 -2.0031688 -2.0030765 -2.0023071 -2.0022831 -2.0022497 -2.0021497 -1.4584592 -0.4017981 -0.3885938 -0.3654015 -0.2509167 -0.2022283 0.2487540 0.2629926 0.3102960 0.3178453 0.3283931 0.3663250 0.3687269 0.4494175 0.4644756 0.4804424 0.4827086 0.5018128 0.5681252 0.5838677 0.6214713 0.6947917 0.7228902 0.7951039 0.8665328 0.9126706 0.9453248 0.9887716 1.0329110 1.0378082 1.0911231 1.1397031 1.1688700 1.1711889 1.1826382 1.1959869 1.1995635 1.2411227 1.2548442 1.2823798 1.3123460 1.3703197 1.4149582 1.4618045 1.5279566 1.5811226 1.6094405 1.6600506 1.7016628 1.7724075 1.7851299 1.8046000 1.9128802 1.9330223 1.9584434 1.9899159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.76000 7469 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851170 -3.3837196 -3.3812851 -3.3799052 -3.3765999 -3.3757801 -2.0033280 -2.0032427 -2.0032065 -2.0031848 -2.0031686 -2.0030773 -2.0022982 -2.0022810 -2.0022668 -2.0021494 -1.4585235 -0.4023540 -0.3846798 -0.3685219 -0.2511865 -0.2025422 0.2491264 0.2645295 0.3103019 0.3166841 0.3291830 0.3667029 0.3681899 0.4516188 0.4633806 0.4814188 0.4824931 0.5029035 0.5667214 0.5832864 0.6167857 0.6967301 0.7238469 0.7882264 0.8714467 0.9246446 0.9593925 0.9990458 1.0114302 1.0383901 1.0709396 1.1419846 1.1671456 1.1754077 1.1808600 1.1931077 1.1966562 1.2406500 1.2553646 1.2833250 1.3114426 1.3673531 1.4139557 1.4650740 1.5527238 1.5942309 1.6101148 1.6400292 1.7205634 1.7630066 1.7698922 1.7926991 1.9108545 1.9245291 1.9477284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 968.885 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.84000 0.76000 7470 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851386 -3.3837165 -3.3812867 -3.3798840 -3.3766024 -3.3757777 -2.0033271 -2.0032247 -2.0031992 -2.0031859 -2.0031776 -2.0030721 -2.0023019 -2.0022741 -2.0022645 -2.0021524 -1.4585451 -0.4025490 -0.3828902 -0.3700361 -0.2512784 -0.2026482 0.2492608 0.2650450 0.3103473 0.3162436 0.3294752 0.3666034 0.3682305 0.4526237 0.4627649 0.4817498 0.4823534 0.5032897 0.5662100 0.5832954 0.6149965 0.6974842 0.7242207 0.7857804 0.8731542 0.9286494 0.9743684 0.9870025 1.0090880 1.0479171 1.0550625 1.1428550 1.1665005 1.1760294 1.1857599 1.1863490 1.1969627 1.2406211 1.2557987 1.2836568 1.3111021 1.3663559 1.4136359 1.4661194 1.5643666 1.5999705 1.6127082 1.6266416 1.7341827 1.7503917 1.7664947 1.7897435 1.9085019 1.9231340 1.9429048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.78000 7471 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3836813 -3.3813423 -3.3812687 -3.3764429 -3.3759264 -2.0033254 -2.0032374 -2.0032323 -2.0031283 -2.0031196 -2.0030494 -2.0023104 -2.0022554 -2.0022107 -2.0021065 -1.4570232 -0.4209782 -0.3872888 -0.3522445 -0.2453111 -0.1971342 0.2328825 0.2465210 0.3176015 0.3259196 0.3304116 0.3496806 0.3892197 0.4387550 0.4590727 0.4611668 0.4616777 0.4860227 0.5976525 0.6069198 0.6323883 0.7006568 0.7010379 0.8120989 0.8668388 0.8744585 0.9002461 0.9133642 1.0493017 1.1267409 1.1394284 1.1559950 1.1705806 1.1920297 1.2082993 1.2258006 1.2301087 1.2449156 1.2894378 1.2997001 1.3196031 1.3565811 1.3917704 1.4161090 1.4764526 1.4852565 1.5782253 1.6618234 1.7313143 1.8473371 1.8761361 1.8997255 1.9645495 1.9803902 1.9879428 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1040.938 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.765 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.68000 0.78000 7472 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840143 -3.3836838 -3.3813362 -3.3810091 -3.3764727 -3.3758986 -2.0033388 -2.0032382 -2.0032306 -2.0031518 -2.0031405 -2.0030624 -2.0023292 -2.0022677 -2.0022268 -2.0021264 -1.4572769 -0.4172186 -0.3897600 -0.3529219 -0.2462859 -0.1976558 0.2378182 0.2466121 0.3159732 0.3247927 0.3289042 0.3525714 0.3853390 0.4394924 0.4606031 0.4645385 0.4665786 0.4889946 0.5918184 0.6051207 0.6359251 0.6963206 0.7064102 0.8174108 0.8597581 0.8717614 0.9033714 0.9094574 1.0575073 1.1190932 1.1386259 1.1606410 1.1761875 1.1887219 1.2025785 1.2175390 1.2313425 1.2459791 1.2822618 1.2893153 1.3124339 1.3656958 1.4066932 1.4155434 1.4632276 1.4861245 1.5786669 1.6604677 1.7265506 1.8567462 1.8698883 1.8878174 1.9622465 1.9703247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.78000 7473 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842790 -3.3836578 -3.3813589 -3.3807421 -3.3764995 -3.3758726 -2.0033340 -2.0032415 -2.0032204 -2.0031481 -2.0031395 -2.0030477 -2.0023181 -2.0022601 -2.0022277 -2.0021382 -1.4575106 -0.4130351 -0.3920909 -0.3541975 -0.2470841 -0.1983791 0.2430085 0.2469382 0.3144295 0.3237885 0.3274491 0.3553845 0.3816934 0.4402276 0.4617403 0.4678758 0.4714014 0.4918036 0.5848325 0.6024537 0.6377715 0.6915767 0.7113054 0.8255335 0.8527560 0.8653970 0.9098910 0.9162073 1.0651420 1.1071173 1.1385046 1.1624364 1.1767133 1.1840068 1.1966409 1.2107820 1.2342633 1.2476367 1.2597431 1.2856614 1.3127166 1.3825315 1.3992710 1.4341613 1.4532804 1.4955564 1.5816075 1.6608719 1.7209214 1.8470659 1.8521520 1.8998515 1.9322717 1.9729292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 837.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.78000 7474 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845171 -3.3836335 -3.3813799 -3.3805047 -3.3765231 -3.3758501 -2.0033291 -2.0032477 -2.0032147 -2.0031506 -2.0031396 -2.0030452 -2.0023192 -2.0022656 -2.0022280 -2.0021354 -1.4577198 -0.4085391 -0.3941750 -0.3560779 -0.2477489 -0.1992011 0.2469544 0.2487564 0.3130690 0.3228794 0.3260653 0.3580229 0.3783597 0.4412046 0.4625895 0.4710201 0.4755106 0.4944103 0.5785169 0.5984014 0.6366839 0.6884988 0.7153132 0.8351051 0.8391183 0.8684133 0.9195512 0.9273585 1.0696475 1.0953918 1.1363046 1.1586649 1.1638101 1.1893337 1.1910067 1.2066959 1.2348682 1.2383720 1.2513908 1.2833860 1.3121284 1.3887309 1.4046481 1.4419300 1.4552772 1.5126167 1.5869082 1.6631514 1.7136939 1.8269596 1.8371878 1.9023822 1.9143809 1.9680716 1.9940022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.78000 7475 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847216 -3.3836126 -3.3813980 -3.3802999 -3.3765431 -3.3758308 -2.0033210 -2.0032463 -2.0032056 -2.0031503 -2.0031336 -2.0030389 -2.0023097 -2.0022708 -2.0022277 -2.0021320 -1.4579008 -0.4039598 -0.3958166 -0.3585437 -0.2483071 -0.2000251 0.2478471 0.2535421 0.3119778 0.3219170 0.3249499 0.3603917 0.3754249 0.4425800 0.4630575 0.4738472 0.4785176 0.4968109 0.5735422 0.5935879 0.6325079 0.6878405 0.7185975 0.8231712 0.8462316 0.8779380 0.9288363 0.9427906 1.0671644 1.0848556 1.1316321 1.1422291 1.1633218 1.1848720 1.1929077 1.2036163 1.2199934 1.2390221 1.2529461 1.2820830 1.3109034 1.3793942 1.4207112 1.4439157 1.4698464 1.5335468 1.5943038 1.6680592 1.7039185 1.8079356 1.8209664 1.8734576 1.9233142 1.9617810 1.9778730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.78000 7476 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835952 -3.3814132 -3.3801332 -3.3765605 -3.3758149 -2.0033264 -2.0032365 -2.0032202 -2.0031582 -2.0031549 -2.0030505 -2.0023004 -2.0022702 -2.0022409 -2.0021411 -1.4580499 -0.4003701 -0.3960180 -0.3615355 -0.2487688 -0.2007706 0.2486416 0.2579372 0.3111987 0.3207056 0.3243659 0.3623900 0.3729724 0.4444325 0.4629982 0.4762397 0.4802269 0.4989779 0.5701722 0.5888809 0.6262566 0.6890823 0.7215849 0.8083173 0.8565983 0.8920914 0.9374766 0.9609424 1.0585167 1.0705882 1.1212368 1.1329806 1.1637686 1.1800017 1.1934873 1.2007202 1.2096534 1.2394375 1.2542739 1.2818504 1.3092123 1.3710751 1.4230434 1.4533915 1.4916542 1.5539462 1.6025066 1.6765972 1.6908294 1.7922732 1.8043614 1.8435479 1.9246594 1.9614646 1.9660596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 657.137 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.78000 7477 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850188 -3.3835823 -3.3814248 -3.3800060 -3.3765737 -3.3758031 -2.0033325 -2.0032346 -2.0032182 -2.0031780 -2.0031659 -2.0030591 -2.0023122 -2.0022712 -2.0022449 -2.0021457 -1.4581644 -0.4000284 -0.3926687 -0.3649186 -0.2491305 -0.2013757 0.2494037 0.2614749 0.3107285 0.3193595 0.3242710 0.3639261 0.3710836 0.4467581 0.4622600 0.4781169 0.4807843 0.5008404 0.5682893 0.5851538 0.6193877 0.6911706 0.7246520 0.7951837 0.8652077 0.9095992 0.9457892 0.9802480 1.0455788 1.0536046 1.1030083 1.1330651 1.1663299 1.1772645 1.1902511 1.1992230 1.2027505 1.2391555 1.2555274 1.2825272 1.3075270 1.3646715 1.4214045 1.4604510 1.5197774 1.5716694 1.6090074 1.6726101 1.6915365 1.7801717 1.7897751 1.8142420 1.9229561 1.9486649 1.9694549 1.9949086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.80000 0.78000 7478 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851058 -3.3835732 -3.3814328 -3.3799199 -3.3765821 -3.3757963 -2.0033356 -2.0032296 -2.0032156 -2.0031826 -2.0031646 -2.0030657 -2.0022925 -2.0022771 -2.0022533 -2.0021448 -1.4582420 -0.4005838 -0.3884475 -0.3683736 -0.2493814 -0.2017994 0.2500123 0.2639345 0.3105204 0.3181982 0.3244087 0.3649219 0.3698478 0.4493510 0.4608331 0.4794081 0.4806887 0.5022360 0.5673881 0.5830240 0.6133805 0.6931300 0.7277348 0.7848351 0.8713464 0.9268768 0.9555432 0.9981678 1.0236471 1.0461190 1.0827310 1.1346583 1.1718797 1.1764223 1.1860879 1.1962251 1.1992364 1.2385717 1.2564602 1.2836696 1.3064116 1.3603381 1.4199938 1.4645970 1.5482593 1.5867157 1.6116613 1.6535014 1.7089890 1.7710484 1.7765164 1.7919759 1.9202628 1.9377103 1.9622931 1.9999317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.78000 7479 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851497 -3.3835689 -3.3814371 -3.3798767 -3.3765862 -3.3757922 -2.0033369 -2.0032319 -2.0032171 -2.0031859 -2.0031680 -2.0030759 -2.0022999 -2.0022923 -2.0022543 -2.0021481 -1.4582812 -0.4009331 -0.3853530 -0.3710126 -0.2495105 -0.2020167 0.2503517 0.2651876 0.3104680 0.3175173 0.3245477 0.3653704 0.3692726 0.4515096 0.4592829 0.4800642 0.4804856 0.5029864 0.5670004 0.5823389 0.6097434 0.6942774 0.7299375 0.7788326 0.8745712 0.9368468 0.9710605 0.9953870 1.0157721 1.0468772 1.0640774 1.1356342 1.1755164 1.1789133 1.1838924 1.1891294 1.1993519 1.2382871 1.2569781 1.2840907 1.3056739 1.3581239 1.4192590 1.4664414 1.5692916 1.5979800 1.6117182 1.6354653 1.7258918 1.7582359 1.7676878 1.7834569 1.9156051 1.9348917 1.9540859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.80000 7480 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836165 -3.3835401 -3.3814853 -3.3814072 -3.3764121 -3.3759558 -2.0033232 -2.0032431 -2.0032316 -2.0031275 -2.0031078 -2.0030286 -2.0022784 -2.0022512 -2.0022039 -2.0020946 -1.4567718 -0.4242782 -0.3849740 -0.3518760 -0.2442727 -0.1966659 0.2278897 0.2465536 0.3193350 0.3273810 0.3321701 0.3466974 0.3932156 0.4378853 0.4570380 0.4572389 0.4578629 0.4834739 0.6002529 0.6090997 0.6309925 0.6975275 0.7002059 0.8089157 0.8723352 0.8746645 0.8966353 0.9250406 1.0450274 1.1225118 1.1465470 1.1512652 1.1669960 1.1920191 1.2124552 1.2264665 1.2333815 1.2515227 1.2911149 1.3002728 1.3397421 1.3524236 1.3699676 1.4218715 1.4869738 1.4919544 1.5757237 1.6630388 1.7313210 1.8272457 1.8815956 1.9168439 1.9501852 1.9689612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.80000 7481 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838866 -3.3835429 -3.3814783 -3.3811384 -3.3764428 -3.3759265 -2.0033241 -2.0032381 -2.0032222 -2.0031409 -2.0031192 -2.0030474 -2.0023054 -2.0022638 -2.0022174 -2.0021131 -1.4570050 -0.4208352 -0.3873616 -0.3525174 -0.2452288 -0.1969100 0.2326866 0.2464601 0.3175779 0.3258456 0.3307877 0.3495555 0.3891819 0.4383461 0.4582935 0.4611607 0.4625218 0.4865057 0.5947656 0.6083666 0.6338084 0.6944403 0.7036714 0.8141031 0.8660777 0.8723205 0.8990551 0.9167733 1.0535103 1.1259200 1.1375858 1.1560715 1.1744031 1.1906765 1.2073878 1.2289085 1.2323268 1.2441242 1.2873822 1.3000496 1.3180981 1.3609306 1.3914069 1.4129379 1.4757281 1.4864144 1.5756203 1.6614107 1.7283551 1.8495594 1.8740732 1.9001759 1.9673671 1.9750638 1.9830772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.80000 7482 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841651 -3.3835161 -3.3815021 -3.3808592 -3.3764708 -3.3758992 -2.0033268 -2.0032286 -2.0032184 -2.0031414 -2.0031305 -2.0030480 -2.0023057 -2.0022586 -2.0022213 -2.0021218 -1.4572228 -0.4169093 -0.3896791 -0.3537510 -0.2459609 -0.1974388 0.2380421 0.2465842 0.3158687 0.3242509 0.3294195 0.3523608 0.3853499 0.4387254 0.4593671 0.4645512 0.4676510 0.4894517 0.5871300 0.6066801 0.6358558 0.6897070 0.7077204 0.8228136 0.8621443 0.8635963 0.9053067 0.9185539 1.0621896 1.1199958 1.1338772 1.1585239 1.1815385 1.1858783 1.2002225 1.2224454 1.2327621 1.2452488 1.2756736 1.2905730 1.3100045 1.3772045 1.4021362 1.4158984 1.4640872 1.4912799 1.5779328 1.6613171 1.7238157 1.8556130 1.8624342 1.8966748 1.9442188 1.9725200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.80000 7483 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844183 -3.3834909 -3.3815249 -3.3806054 -3.3764960 -3.3758754 -2.0033376 -2.0032388 -2.0032222 -2.0031460 -2.0031305 -2.0030477 -2.0023067 -2.0022571 -2.0022233 -2.0021329 -1.4574209 -0.4125797 -0.3918385 -0.3555840 -0.2465263 -0.1981481 0.2437284 0.2469718 0.3143234 0.3226604 0.3279841 0.3550323 0.3818045 0.4393102 0.4602339 0.4678193 0.4721612 0.4922659 0.5799377 0.6030274 0.6353025 0.6861417 0.7116308 0.8329678 0.8476199 0.8659798 0.9166344 0.9252066 1.0695832 1.1090515 1.1321344 1.1603093 1.1708727 1.1894498 1.1935254 1.2152945 1.2346479 1.2481845 1.2545311 1.2856051 1.3082229 1.3893979 1.4003252 1.4360099 1.4568323 1.5034267 1.5827218 1.6626444 1.7179256 1.8400722 1.8477945 1.9108757 1.9144527 1.9730386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1211.418 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.72000 0.80000 7484 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846404 -3.3834681 -3.3815447 -3.3803839 -3.3765179 -3.3758542 -2.0033237 -2.0032333 -2.0032156 -2.0031455 -2.0031299 -2.0030367 -2.0022961 -2.0022611 -2.0022243 -2.0021274 -1.4575957 -0.4079597 -0.3937427 -0.3580032 -0.2469699 -0.1989339 0.2475619 0.2495024 0.3130253 0.3211577 0.3264681 0.3574794 0.3786264 0.4402766 0.4607728 0.4708326 0.4756720 0.4949174 0.5740296 0.5980644 0.6314785 0.6849376 0.7153645 0.8301931 0.8449596 0.8742565 0.9310387 0.9340451 1.0729685 1.0977818 1.1291720 1.1530982 1.1610889 1.1879500 1.1941392 1.2101998 1.2306384 1.2402000 1.2512849 1.2831235 1.3068096 1.3782944 1.4214809 1.4457776 1.4620138 1.5215534 1.5898135 1.6661794 1.7101286 1.8198734 1.8314346 1.8848439 1.9270117 1.9674058 1.9909642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.80000 7485 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848269 -3.3834492 -3.3815617 -3.3801984 -3.3765362 -3.3758365 -2.0033257 -2.0032320 -2.0032076 -2.0031538 -2.0031433 -2.0030350 -2.0022949 -2.0022731 -2.0022274 -2.0021265 -1.4577437 -0.4032651 -0.3952270 -0.3609637 -0.2473211 -0.1997014 0.2483758 0.2549248 0.3120025 0.3198474 0.3249031 0.3596123 0.3758988 0.4417407 0.4608226 0.4734633 0.4779330 0.4973581 0.5699044 0.5926481 0.6251639 0.6857367 0.7192379 0.8141059 0.8556539 0.8873477 0.9409309 0.9502990 1.0691094 1.0854847 1.1258202 1.1351818 1.1609334 1.1841624 1.1960794 1.2062805 1.2172997 1.2392764 1.2537449 1.2821031 1.3051915 1.3680945 1.4293064 1.4539899 1.4818597 1.5421324 1.5986331 1.6723717 1.6992468 1.8024004 1.8123808 1.8570089 1.9331322 1.9660780 1.9769374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.80000 7486 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849762 -3.3834345 -3.3815755 -3.3800519 -3.3765518 -3.3758228 -2.0033371 -2.0032395 -2.0032253 -2.0031709 -2.0031633 -2.0030697 -2.0023094 -2.0022962 -2.0022440 -2.0021458 -1.4578621 -0.3994331 -0.3954589 -0.3643661 -0.2475949 -0.2003729 0.2492330 0.2596811 0.3112277 0.3188755 0.3233540 0.3613449 0.3737010 0.4437529 0.4601936 0.4756129 0.4789526 0.4995075 0.5677161 0.5876569 0.6177664 0.6874876 0.7236997 0.7988494 0.8650733 0.9046934 0.9487917 0.9698873 1.0575148 1.0708671 1.1148175 1.1264947 1.1621519 1.1822993 1.1955664 1.2027723 1.2070031 1.2387168 1.2556706 1.2821838 1.3033790 1.3597204 1.4281778 1.4618415 1.5103515 1.5614579 1.6070236 1.6824220 1.6851093 1.7883631 1.7942105 1.8280198 1.9313059 1.9624484 1.9734776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1259.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.78000 0.80000 7487 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3834234 -3.3815855 -3.3799443 -3.3765625 -3.3758143 -2.0033356 -2.0032370 -2.0032237 -2.0031778 -2.0031611 -2.0030517 -2.0022887 -2.0022791 -2.0022552 -2.0021376 -1.4579483 -0.3988209 -0.3922983 -0.3679950 -0.2477942 -0.2008895 0.2500001 0.2633976 0.3106536 0.3183948 0.3219076 0.3626064 0.3721080 0.4462848 0.4587443 0.4772214 0.4791106 0.5012385 0.5671528 0.5838666 0.6106885 0.6892612 0.7289411 0.7853498 0.8722873 0.9245915 0.9561919 0.9901415 1.0373632 1.0600628 1.0946766 1.1273178 1.1672244 1.1821389 1.1929093 1.1988352 1.2013402 1.2378845 1.2573357 1.2834648 1.3020326 1.3537088 1.4264694 1.4669270 1.5410415 1.5783589 1.6122533 1.6670136 1.6981250 1.7771899 1.7811500 1.8003560 1.9281005 1.9495572 1.9737626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.80000 0.80000 7488 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851502 -3.3834171 -3.3815916 -3.3798793 -3.3765688 -3.3758083 -2.0033330 -2.0032413 -2.0032262 -2.0031826 -2.0031638 -2.0030681 -2.0022875 -2.0022733 -2.0022552 -2.0021398 -1.4580008 -0.3991759 -0.3885401 -0.3713117 -0.2479165 -0.2012138 0.2505342 0.2657647 0.3102664 0.3184357 0.3206881 0.3633535 0.3711612 0.4490947 0.4565964 0.4782057 0.4789387 0.5023737 0.5674039 0.5817586 0.6053412 0.6904904 0.7342171 0.7749317 0.8768604 0.9419051 0.9661637 1.0048585 1.0176628 1.0532946 1.0755651 1.1281793 1.1741203 1.1833406 1.1889894 1.1919396 1.2003267 1.2373413 1.2583243 1.2845902 1.3010083 1.3500339 1.4253776 1.4696703 1.5681427 1.5924699 1.6128559 1.6483428 1.7151943 1.7678831 1.7706022 1.7812184 1.9224654 1.9438533 1.9649642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1177.682 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.118 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.82000 0.80000 7489 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851722 -3.3834151 -3.3815935 -3.3798583 -3.3765712 -3.3758063 -2.0033380 -2.0032355 -2.0032269 -2.0031859 -2.0031719 -2.0030748 -2.0022941 -2.0022774 -2.0022573 -2.0021419 -1.4580184 -0.3993325 -0.3867867 -0.3728797 -0.2479579 -0.2013241 0.2507254 0.2665764 0.3101246 0.3186514 0.3200801 0.3635963 0.3708458 0.4509093 0.4549964 0.4785365 0.4788259 0.5027716 0.5675971 0.5811747 0.6032775 0.6909208 0.7368227 0.7705864 0.8784380 0.9479436 0.9812762 0.9899053 1.0230645 1.0497237 1.0660984 1.1284803 1.1794581 1.1848720 1.1861376 1.1866395 1.2002166 1.2371513 1.2587369 1.2846929 1.3005730 1.3488405 1.4250280 1.4705547 1.5808371 1.6000366 1.6117253 1.6372409 1.7252849 1.7586585 1.7671744 1.7762715 1.9188956 1.9437520 1.9605089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5240.533 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1654.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.82000 7490 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834747 -3.3833943 -3.3816328 -3.3815505 -3.3763802 -3.3759852 -2.0033065 -2.0032435 -2.0032078 -2.0031209 -2.0030929 -2.0030273 -2.0022830 -2.0022611 -2.0022031 -2.0020951 -1.4565450 -0.4272316 -0.3827725 -0.3515433 -0.2432333 -0.1965406 0.2233134 0.2468097 0.3211829 0.3289643 0.3337885 0.3437679 0.3973298 0.4372349 0.4527553 0.4545351 0.4552850 0.4808802 0.6001201 0.6110547 0.6321314 0.6950007 0.6991221 0.8065057 0.8708899 0.8819889 0.8946960 0.9383666 1.0409074 1.1141561 1.1465469 1.1537385 1.1621213 1.1906154 1.2157309 1.2220102 1.2352454 1.2636924 1.2927445 1.2995612 1.3428054 1.3474520 1.3681911 1.4318323 1.4920635 1.5090853 1.5742893 1.6645315 1.7278732 1.8047249 1.8862405 1.9219040 1.9296241 1.9747690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 820.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.64000 0.82000 7491 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837535 -3.3833984 -3.3816255 -3.3812719 -3.3764120 -3.3759555 -2.0033196 -2.0032361 -2.0032234 -2.0031383 -2.0031059 -2.0030263 -2.0022802 -2.0022561 -2.0022133 -2.0020978 -1.4567537 -0.4241443 -0.3850208 -0.3521434 -0.2442341 -0.1964302 0.2277496 0.2464517 0.3192977 0.3273152 0.3325659 0.3465676 0.3931649 0.4373945 0.4557148 0.4578224 0.4587867 0.4838783 0.5963740 0.6112393 0.6330171 0.6923622 0.7013563 0.8112681 0.8677064 0.8775003 0.8958282 0.9272111 1.0493685 1.1200655 1.1455069 1.1514820 1.1705020 1.1905151 1.2118385 1.2283663 1.2358896 1.2519310 1.2886016 1.3014096 1.3353763 1.3552622 1.3731255 1.4196688 1.4845349 1.4954344 1.5734800 1.6626187 1.7282898 1.8294193 1.8801201 1.9132274 1.9538566 1.9710055 1.9937777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.82000 7492 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840452 -3.3833708 -3.3816506 -3.3809824 -3.3764414 -3.3759280 -2.0033389 -2.0032415 -2.0032250 -2.0031468 -2.0031258 -2.0030479 -2.0023137 -2.0022715 -2.0022223 -2.0021206 -1.4569512 -0.4205288 -0.3872627 -0.3533295 -0.2449587 -0.1966820 0.2329552 0.2463287 0.3174185 0.3254073 0.3313516 0.3493408 0.3891482 0.4373869 0.4569146 0.4612271 0.4639843 0.4868549 0.5888483 0.6108727 0.6343442 0.6879460 0.7039453 0.8203479 0.8622660 0.8726321 0.8996824 0.9250117 1.0584231 1.1225743 1.1365910 1.1531890 1.1800087 1.1877082 1.2048659 1.2313820 1.2356669 1.2417241 1.2815049 1.2992630 1.3150568 1.3695967 1.3994117 1.4069237 1.4752891 1.4922783 1.5748550 1.6620286 1.7254726 1.8509276 1.8708635 1.8972543 1.9576807 1.9729361 1.9836778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.82000 7493 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843117 -3.3833442 -3.3816744 -3.3807141 -3.3764678 -3.3759017 -2.0033212 -2.0032303 -2.0032214 -2.0031427 -2.0031179 -2.0030357 -2.0023019 -2.0022602 -2.0022205 -2.0021186 -1.4571336 -0.4164494 -0.3894138 -0.3551088 -0.2454727 -0.1971979 0.2387683 0.2465047 0.3156938 0.3233097 0.3300295 0.3520213 0.3854018 0.4375556 0.4578340 0.4645773 0.4688302 0.4897860 0.5811936 0.6078437 0.6340099 0.6840514 0.7071239 0.8309723 0.8554226 0.8673511 0.9089003 0.9297505 1.0671823 1.1196915 1.1294665 1.1557025 1.1788235 1.1895194 1.1962362 1.2235778 1.2346618 1.2452801 1.2679503 1.2910791 1.3062377 1.3908466 1.3945568 1.4247655 1.4663203 1.4987248 1.5790166 1.6628912 1.7211133 1.8527906 1.8552159 1.9030576 1.9247352 1.9753353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.82000 7494 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845504 -3.3833205 -3.3816960 -3.3804768 -3.3764914 -3.3758791 -2.0033313 -2.0032361 -2.0032249 -2.0031447 -2.0031202 -2.0030416 -2.0023059 -2.0022659 -2.0022233 -2.0021287 -1.4572974 -0.4119910 -0.3913915 -0.3574726 -0.2458349 -0.1978728 0.2449285 0.2469966 0.3142018 0.3211188 0.3285386 0.3545223 0.3819916 0.4380761 0.4584493 0.4677329 0.4728101 0.4926148 0.5745508 0.6028672 0.6305578 0.6823060 0.7107618 0.8360433 0.8470485 0.8723486 0.9225768 0.9371760 1.0738451 1.1109099 1.1254714 1.1574511 1.1650431 1.1885692 1.1949149 1.2152099 1.2344668 1.2485153 1.2509828 1.2854732 1.3037287 1.3792444 1.4176929 1.4442445 1.4623755 1.5120569 1.5855335 1.6651522 1.7150944 1.8317112 1.8429648 1.8943478 1.9222092 1.9728296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.72000 0.82000 7495 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847555 -3.3832996 -3.3817147 -3.3802731 -3.3765117 -3.3758598 -2.0033303 -2.0032327 -2.0032175 -2.0031577 -2.0031373 -2.0030351 -2.0022973 -2.0022775 -2.0022278 -2.0021267 -1.4574395 -0.4072707 -0.3931084 -0.3603862 -0.2460920 -0.1986024 0.2476366 0.2512401 0.3129562 0.3190004 0.3268765 0.3567618 0.3790062 0.4390792 0.4586272 0.4705686 0.4756233 0.4952950 0.5696074 0.5969242 0.6243342 0.6825953 0.7150215 0.8219244 0.8560348 0.8835431 0.9395233 0.9453069 1.0752696 1.1000639 1.1219976 1.1465509 1.1578800 1.1850460 1.1977456 1.2090650 1.2258138 1.2422756 1.2526962 1.2829182 1.3020090 1.3670154 1.4337753 1.4560525 1.4734985 1.5306297 1.5943250 1.6694966 1.7065699 1.8121067 1.8239717 1.8682332 1.9358211 1.9679947 1.9889372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.82000 7496 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849240 -3.3832829 -3.3817300 -3.3801064 -3.3765283 -3.3758440 -2.0033346 -2.0032319 -2.0032107 -2.0031652 -2.0031446 -2.0030422 -2.0023076 -2.0022810 -2.0022317 -2.0021308 -1.4575568 -0.4024948 -0.3944307 -0.3637740 -0.2462757 -0.1992944 0.2484845 0.2571555 0.3118359 0.3172559 0.3250822 0.3586607 0.3765209 0.4406474 0.4581767 0.4729790 0.4771751 0.4977405 0.5667756 0.5909529 0.6166226 0.6838880 0.7202982 0.8058106 0.8660082 0.8996085 0.9529985 0.9589635 1.0680214 1.0876862 1.1199579 1.1271995 1.1583405 1.1840699 1.1984023 1.2042987 1.2141920 1.2408429 1.2556356 1.2823360 1.3002945 1.3567060 1.4351866 1.4651685 1.5003797 1.5506744 1.6039251 1.6769157 1.6949300 1.7958328 1.8032934 1.8417022 1.9371617 1.9689446 1.9797545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.82000 7497 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850532 -3.3832702 -3.3817427 -3.3799791 -3.3765411 -3.3758338 -2.0033386 -2.0032356 -2.0032315 -2.0031746 -2.0031553 -2.0030503 -2.0022943 -2.0022827 -2.0022486 -2.0021308 -1.4576471 -0.3984326 -0.3947386 -0.3674831 -0.2464053 -0.1998752 0.2493123 0.2623099 0.3106350 0.3162973 0.3232259 0.3601420 0.3746052 0.4428112 0.4569070 0.4748680 0.4776980 0.4998184 0.5660475 0.5857672 0.6087375 0.6852904 0.7269236 0.7903786 0.8741498 0.9195470 0.9599530 0.9797011 1.0510553 1.0759869 1.1066423 1.1200292 1.1619887 1.1847145 1.1975526 1.1999127 1.2054485 1.2395263 1.2579393 1.2830366 1.2986335 1.3486731 1.4333450 1.4711427 1.5321136 1.5693362 1.6115162 1.6795179 1.6890091 1.7836250 1.7853714 1.8139531 1.9336540 1.9589989 1.9805446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.750 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.82000 7498 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851405 -3.3832616 -3.3817506 -3.3798930 -3.3765501 -3.3758257 -2.0033403 -2.0032476 -2.0032302 -2.0031816 -2.0031603 -2.0030534 -2.0022941 -2.0022870 -2.0022570 -2.0021383 -1.4577083 -0.3974518 -0.3920022 -0.3711728 -0.2464896 -0.2002903 0.2499789 0.2661917 0.3094254 0.3162562 0.3214604 0.3611479 0.3733153 0.4455267 0.4547720 0.4761749 0.4776646 0.5013560 0.5668600 0.5820002 0.6019449 0.6863427 0.7347910 0.7764387 0.8799069 0.9410927 0.9663525 1.0003204 1.0285106 1.0659630 1.0873632 1.1205801 1.1682261 1.1860878 1.1943066 1.1963495 1.1998699 1.2385140 1.2597109 1.2844203 1.2973565 1.3431499 1.4318891 1.4747093 1.5626956 1.5854701 1.6144422 1.6621470 1.7045213 1.7730350 1.7745011 1.7882722 1.9283326 1.9502489 1.9730903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.82000 7499 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832570 -3.3817546 -3.3798500 -3.3765544 -3.3758216 -2.0033420 -2.0032531 -2.0032271 -2.0031831 -2.0031624 -2.0030596 -2.0023055 -2.0022811 -2.0022549 -2.0021400 -1.4577392 -0.3976058 -0.3890854 -0.3739226 -0.2465315 -0.2005063 0.2503504 0.2683043 0.3086403 0.3167144 0.3201432 0.3616523 0.3726734 0.4485785 0.4519806 0.4768368 0.4775338 0.5021779 0.5679712 0.5800599 0.5977638 0.6868832 0.7423062 0.7658463 0.8829162 0.9564742 0.9777154 1.0000841 1.0231819 1.0538009 1.0761238 1.1209492 1.1747531 1.1875313 1.1883811 1.1945701 1.1976686 1.2379733 1.2605770 1.2857145 1.2966906 1.3403065 1.4311386 1.4763915 1.5851841 1.5981444 1.6124879 1.6462676 1.7185801 1.7650496 1.7681903 1.7726597 1.9223034 1.9489514 1.9657867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.84000 7500 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833298 -3.3832456 -3.3817840 -3.3816976 -3.3763490 -3.3760166 -2.0033240 -2.0032621 -2.0032143 -2.0031492 -2.0030690 -2.0030377 -2.0022858 -2.0022672 -2.0022101 -2.0021040 -1.4563466 -0.4298058 -0.3807403 -0.3512521 -0.2421094 -0.1968483 0.2193173 0.2473794 0.3231328 0.3303802 0.3352257 0.3409130 0.4015591 0.4367978 0.4482265 0.4515240 0.4536183 0.4783166 0.5970723 0.6128649 0.6358285 0.6937439 0.6972067 0.8050311 0.8704019 0.8885911 0.8942638 0.9528744 1.0370792 1.1046367 1.1415979 1.1513974 1.1623724 1.1876584 1.2151179 1.2184552 1.2380392 1.2718599 1.2938335 1.2988459 1.3300942 1.3417066 1.3849328 1.4479579 1.5001567 1.5270190 1.5741467 1.6661359 1.7172313 1.7864061 1.8849610 1.8967710 1.9365766 1.9852084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.84000 7501 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836153 -3.3832504 -3.3817755 -3.3814118 -3.3763803 -3.3759856 -2.0033039 -2.0032424 -2.0032133 -2.0031374 -2.0030795 -2.0030261 -2.0022776 -2.0022570 -2.0022049 -2.0020989 -1.4565271 -0.4271052 -0.3827974 -0.3518060 -0.2432142 -0.1963183 0.2232170 0.2466898 0.3211237 0.3288989 0.3342009 0.3436349 0.3972671 0.4366279 0.4524169 0.4546314 0.4558678 0.4812105 0.5959939 0.6132508 0.6345654 0.6907540 0.6990350 0.8091778 0.8679449 0.8824814 0.8956176 0.9397457 1.0453149 1.1113312 1.1442204 1.1548847 1.1651103 1.1887247 1.2153861 1.2238919 1.2378457 1.2637721 1.2892331 1.3015309 1.3335041 1.3590050 1.3671864 1.4305799 1.4914753 1.5111492 1.5723027 1.6640981 1.7249688 1.8062944 1.8853082 1.9167258 1.9322979 1.9785805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 831.392 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.248 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.84000 7502 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839179 -3.3832219 -3.3818019 -3.3811108 -3.3764106 -3.3759568 -2.0033337 -2.0032367 -2.0032244 -2.0031425 -2.0031103 -2.0030212 -2.0023057 -2.0022717 -2.0022175 -2.0021096 -1.4567001 -0.4238396 -0.3849087 -0.3529396 -0.2439896 -0.1962170 0.2280423 0.2462462 0.3190751 0.3269717 0.3331897 0.3463572 0.3930835 0.4362062 0.4543600 0.4579698 0.4605035 0.4841379 0.5895495 0.6144850 0.6340057 0.6865579 0.7001878 0.8184739 0.8616422 0.8815425 0.8968204 0.9334858 1.0544380 1.1159522 1.1428579 1.1498167 1.1761903 1.1870935 1.2097980 1.2311882 1.2387693 1.2487677 1.2824317 1.3006951 1.3291546 1.3616276 1.3868683 1.4149572 1.4851635 1.5004171 1.5727284 1.6632405 1.7255035 1.8317001 1.8787426 1.9030059 1.9546546 1.9736214 1.9832311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.84000 7503 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841986 -3.3831944 -3.3818273 -3.3808309 -3.3764386 -3.3759298 -2.0033383 -2.0032381 -2.0032228 -2.0031449 -2.0031203 -2.0030344 -2.0023116 -2.0022702 -2.0022219 -2.0021157 -1.4568624 -0.4200631 -0.3869922 -0.3546602 -0.2445050 -0.1964604 0.2336910 0.2461271 0.3171655 0.3246464 0.3320391 0.3490202 0.3891365 0.4359437 0.4554091 0.4613431 0.4655330 0.4870802 0.5819603 0.6126065 0.6330581 0.6823998 0.7022841 0.8298064 0.8568136 0.8764278 0.9024170 0.9355471 1.0637549 1.1176293 1.1363725 1.1497131 1.1807051 1.1881861 1.2012220 1.2318471 1.2359133 1.2423659 1.2733875 1.2977175 1.3112429 1.3824440 1.3990265 1.4143187 1.4772344 1.4994409 1.5758873 1.6635698 1.7230264 1.8515202 1.8661583 1.8928058 1.9380648 1.9721870 1.9935390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.84000 7504 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844522 -3.3831690 -3.3818505 -3.3805773 -3.3764636 -3.3759056 -2.0033376 -2.0032311 -2.0032238 -2.0031495 -2.0031151 -2.0030310 -2.0023045 -2.0022618 -2.0022206 -2.0021176 -1.4570107 -0.4158460 -0.3889665 -0.3569611 -0.2448280 -0.1969471 0.2399724 0.2463651 0.3154933 0.3220158 0.3306733 0.3515511 0.3855130 0.4360167 0.4561099 0.4645957 0.4699286 0.4899995 0.5749009 0.6078654 0.6297878 0.6800873 0.7054443 0.8383775 0.8518922 0.8744351 0.9139142 0.9419849 1.0721212 1.1161724 1.1278374 1.1522882 1.1740003 1.1901768 1.1944724 1.2200493 1.2362651 1.2468136 1.2604228 1.2910840 1.3024505 1.3834032 1.4095392 1.4388031 1.4701704 1.5069137 1.5818543 1.6650735 1.7187123 1.8446627 1.8514902 1.9016435 1.9108227 1.9751482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.70000 0.84000 7505 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846752 -3.3831472 -3.3818708 -3.3803560 -3.3764855 -3.3758845 -2.0033323 -2.0032352 -2.0032262 -2.0031564 -2.0031264 -2.0030372 -2.0023022 -2.0022684 -2.0022233 -2.0021256 -1.4571420 -0.4112793 -0.3907543 -0.3598155 -0.2450184 -0.1975701 0.2461082 0.2474517 0.3140689 0.3192241 0.3290698 0.3538737 0.3822817 0.4365387 0.4564064 0.4675997 0.4732800 0.4928435 0.5692696 0.6015052 0.6237642 0.6797602 0.7097398 0.8302362 0.8576878 0.8817370 0.9294483 0.9498583 1.0773966 1.1109985 1.1203355 1.1537108 1.1588956 1.1840152 1.1983774 1.2109416 1.2318707 1.2474687 1.2528013 1.2854286 1.2998445 1.3690724 1.4335839 1.4573272 1.4707441 1.5210204 1.5901476 1.6678979 1.7124383 1.8229584 1.8367407 1.8771398 1.9281631 1.9710172 1.9985279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.84000 7506 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848627 -3.3831285 -3.3818887 -3.3801707 -3.3765040 -3.3758667 -2.0033375 -2.0032351 -2.0032195 -2.0031625 -2.0031341 -2.0030380 -2.0023020 -2.0022801 -2.0022285 -2.0021269 -1.4572535 -0.4064875 -0.3922778 -0.3631646 -0.2451240 -0.1982270 0.2474247 0.2536485 0.3126642 0.3166659 0.3272646 0.3559106 0.3795191 0.4376044 0.4561404 0.4702288 0.4754003 0.4955279 0.5656782 0.5946780 0.6159598 0.6804480 0.7154149 0.8148868 0.8678654 0.8954835 0.9479457 0.9577791 1.0757315 1.1020877 1.1156177 1.1391023 1.1545024 1.1828892 1.1991489 1.2044611 1.2217240 1.2451193 1.2553662 1.2830364 1.2981848 1.3565070 1.4416553 1.4691615 1.4909358 1.5399217 1.6000726 1.6728774 1.7035224 1.8040947 1.8155014 1.8531183 1.9383762 1.9680206 1.9885745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.74000 0.84000 7507 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850112 -3.3831138 -3.3819024 -3.3800236 -3.3765187 -3.3758542 -2.0033332 -2.0032395 -2.0032318 -2.0031716 -2.0031439 -2.0030311 -2.0022943 -2.0022853 -2.0022458 -2.0021258 -1.4573429 -0.4016784 -0.3934325 -0.3668950 -0.2451797 -0.1988295 0.2482437 0.2600885 0.3106300 0.3151782 0.3253360 0.3575863 0.3773041 0.4392692 0.4551221 0.4723873 0.4763822 0.4979291 0.5644014 0.5883236 0.6075537 0.6813072 0.7227105 0.7988928 0.8767950 0.9140534 0.9648975 0.9685141 1.0635946 1.0917851 1.1134466 1.1186029 1.1567896 1.1841662 1.1958625 1.2016315 1.2128688 1.2435442 1.2584088 1.2830486 1.2965148 1.3462472 1.4406227 1.4764397 1.5222890 1.5596888 1.6095414 1.6806187 1.6921130 1.7885898 1.7950222 1.8276865 1.9367287 1.9643242 1.9840294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 659.965 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.84000 7508 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851199 -3.3831031 -3.3819126 -3.3799168 -3.3765296 -3.3758444 -2.0033418 -2.0032474 -2.0032329 -2.0031764 -2.0031511 -2.0030474 -2.0022981 -2.0022872 -2.0022483 -2.0021309 -1.4574082 -0.3974674 -0.3938225 -0.3707780 -0.2452075 -0.1993083 0.2489669 0.2656670 0.3080521 0.3149139 0.3234497 0.3588290 0.3756893 0.4415339 0.4532623 0.4739909 0.4766041 0.4998684 0.5652349 0.5831208 0.5996418 0.6819652 0.7316771 0.7833925 0.8835831 0.9359681 0.9708003 0.9900695 1.0430228 1.0807256 1.0989679 1.1133750 1.1619820 1.1859542 1.1928295 1.1975460 1.2072496 1.2419637 1.2608569 1.2842741 1.2949950 1.3385846 1.4388856 1.4808693 1.5547176 1.5777716 1.6152242 1.6749261 1.6953786 1.7761719 1.7799150 1.8015331 1.9322182 1.9547952 1.9775077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.84000 7509 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851857 -3.3830965 -3.3819186 -3.3798516 -3.3765358 -3.3758383 -2.0033358 -2.0032475 -2.0032301 -2.0031767 -2.0031508 -2.0030449 -2.0022947 -2.0022821 -2.0022477 -2.0021299 -1.4574479 -0.3959875 -0.3918693 -0.3742513 -0.2452201 -0.1996144 0.2494703 0.2696231 0.3058891 0.3152349 0.3219071 0.3595929 0.3747155 0.4442924 0.4506772 0.4749839 0.4765345 0.5011483 0.5673208 0.5795206 0.5935134 0.6823437 0.7421342 0.7689439 0.8878649 0.9585153 0.9762188 1.0084429 1.0219138 1.0644000 1.0878551 1.1134399 1.1682893 1.1871831 1.1910562 1.1928812 1.2041567 1.2408512 1.2626353 1.2860648 1.2939605 1.3338211 1.4377462 1.4833587 1.5829758 1.5932362 1.6150540 1.6588711 1.7096310 1.7679296 1.7709966 1.7789900 1.9257929 1.9508815 1.9689858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.610 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.84000 7510 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852076 -3.3830944 -3.3819217 -3.3798311 -3.3765386 -3.3758362 -2.0033535 -2.0032661 -2.0032337 -2.0031922 -2.0031572 -2.0030666 -2.0023245 -2.0022890 -2.0022587 -2.0021419 -1.4574613 -0.3959499 -0.3903076 -0.3758654 -0.2452238 -0.1997197 0.2496497 0.2710897 0.3050271 0.3154796 0.3212540 0.3598480 0.3743870 0.4467099 0.4482930 0.4753057 0.4764727 0.5015923 0.5686340 0.5780799 0.5910471 0.6824624 0.7511913 0.7585429 0.8893322 0.9688990 0.9897820 0.9929898 1.0291966 1.0505216 1.0848720 1.1134174 1.1717046 1.1866994 1.1890925 1.1917850 1.2028949 1.2403993 1.2631135 1.2866685 1.2933772 1.3319451 1.4373211 1.4840809 1.5960674 1.6023528 1.6117633 1.6492790 1.7172864 1.7667228 1.7668974 1.7675358 1.9222728 1.9511010 1.9647390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.86000 7511 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831817 -3.3830945 -3.3819370 -3.3818479 -3.3763162 -3.3760492 -2.0033260 -2.0032737 -2.0032162 -2.0031532 -2.0030573 -2.0030402 -2.0022907 -2.0022711 -2.0022083 -2.0021049 -1.4561798 -0.4319753 -0.3789270 -0.3510070 -0.2408282 -0.1976569 0.2160265 0.2483288 0.3251712 0.3313823 0.3364430 0.3381565 0.4058851 0.4365908 0.4436671 0.4487323 0.4523057 0.4758574 0.5921780 0.6146257 0.6408466 0.6940141 0.6943508 0.8045528 0.8710962 0.8945263 0.8951651 0.9676583 1.0338180 1.0944887 1.1368795 1.1432514 1.1640178 1.1832481 1.2089980 1.2204993 1.2399542 1.2712817 1.2950334 1.2964763 1.3297890 1.3356390 1.3978839 1.4710262 1.5109213 1.5457774 1.5760979 1.6678353 1.6969674 1.7767573 1.8570411 1.8961682 1.9373529 1.9959566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.582 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.86000 7512 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834730 -3.3831001 -3.3819284 -3.3815557 -3.3763481 -3.3760171 -2.0033080 -2.0032614 -2.0032139 -2.0031425 -2.0030678 -2.0030341 -2.0022813 -2.0022638 -2.0021994 -2.0021004 -1.4563287 -0.4296863 -0.3807463 -0.3515105 -0.2420900 -0.1966572 0.2192553 0.2472572 0.3230425 0.3303187 0.3356556 0.3407802 0.4014753 0.4360010 0.4485186 0.4516376 0.4538008 0.4785868 0.5934854 0.6145534 0.6383396 0.6901594 0.6963319 0.8079049 0.8687529 0.8848359 0.8989456 0.9536989 1.0415500 1.1015820 1.1386388 1.1564637 1.1611514 1.1855619 1.2175922 1.2183251 1.2407842 1.2705962 1.2901859 1.3023415 1.3217396 1.3531397 1.3824958 1.4476086 1.5005673 1.5289371 1.5723106 1.6656490 1.7150790 1.7870736 1.8839111 1.8960252 1.9343212 1.9885703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.86000 7513 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837857 -3.3830705 -3.3819557 -3.3812440 -3.3763792 -3.3759868 -2.0033152 -2.0032480 -2.0032217 -2.0031479 -2.0030892 -2.0030291 -2.0022830 -2.0022605 -2.0022058 -2.0020987 -1.4564737 -0.4268017 -0.3826761 -0.3525879 -0.2429719 -0.1961381 0.2235147 0.2464328 0.3208256 0.3286379 0.3348947 0.3434314 0.3971365 0.4351379 0.4516682 0.4548470 0.4573376 0.4813942 0.5889415 0.6167368 0.6357243 0.6858415 0.6964993 0.8171561 0.8618743 0.8847246 0.9002437 0.9440170 1.0504764 1.1075858 1.1383909 1.1544940 1.1707656 1.1847929 1.2140352 1.2272168 1.2409029 1.2592308 1.2828927 1.3009144 1.3300175 1.3655404 1.3778185 1.4278609 1.4940588 1.5144673 1.5716028 1.6646778 1.7223986 1.8083881 1.8835157 1.9063542 1.9329633 1.9828674 1.9996164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 723.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.64000 0.86000 7514 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840788 -3.3830417 -3.3819826 -3.3809527 -3.3764082 -3.3759588 -2.0033367 -2.0032373 -2.0032227 -2.0031436 -2.0031093 -2.0030278 -2.0023097 -2.0022736 -2.0022175 -2.0021128 -1.4566117 -0.4233680 -0.3846383 -0.3542450 -0.2435418 -0.1960353 0.2287606 0.2459439 0.3187274 0.3263771 0.3339691 0.3460580 0.3929963 0.4344536 0.4530185 0.4581865 0.4623032 0.4842658 0.5820030 0.6167254 0.6330107 0.6813457 0.6975278 0.8292344 0.8562531 0.8861973 0.8995739 0.9425264 1.0599210 1.1112106 1.1388918 1.1482835 1.1786004 1.1853730 1.2070602 1.2341506 1.2393495 1.2452133 1.2745192 1.2983764 1.3238537 1.3728370 1.4046904 1.4096680 1.4882958 1.5063552 1.5737843 1.6646979 1.7232583 1.8341439 1.8773914 1.8901694 1.9503214 1.9566089 1.9972873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1168.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.66000 0.86000 7515 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843466 -3.3830152 -3.3820074 -3.3806858 -3.3764348 -3.3759330 -2.0033442 -2.0032375 -2.0032238 -2.0031483 -2.0031046 -2.0030215 -2.0023116 -2.0022665 -2.0022184 -2.0021147 -1.4567401 -0.4194445 -0.3865529 -0.3564771 -0.2438722 -0.1962581 0.2348691 0.2458371 0.3168744 0.3235961 0.3327845 0.3485955 0.3891608 0.4340942 0.4537991 0.4614846 0.4670193 0.4871793 0.5748930 0.6128189 0.6292690 0.6783599 0.7000593 0.8395559 0.8541027 0.8823993 0.9067622 0.9473792 1.0690355 1.1119197 1.1361476 1.1462693 1.1762532 1.1923447 1.1958138 1.2254890 1.2376425 1.2459767 1.2647349 1.2959746 1.3076688 1.3904528 1.3999720 1.4320084 1.4809328 1.5071347 1.5788581 1.6656124 1.7210347 1.8504636 1.8601966 1.8883165 1.9191405 1.9676360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.86000 7516 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845856 -3.3829917 -3.3820301 -3.3804482 -3.3764583 -3.3759099 -2.0033338 -2.0032341 -2.0032237 -2.0031539 -2.0031101 -2.0030330 -2.0023091 -2.0022719 -2.0022205 -2.0021154 -1.4568560 -0.4151079 -0.3883423 -0.3592629 -0.2440321 -0.1967019 0.2415862 0.2461622 0.3153034 0.3204080 0.3313081 0.3509777 0.3856954 0.4341547 0.4541894 0.4646019 0.4708712 0.4900935 0.5687977 0.6062215 0.6234423 0.6772504 0.7042186 0.8371509 0.8600914 0.8835415 0.9201335 0.9547895 1.0764588 1.1102202 1.1284675 1.1483917 1.1691957 1.1829742 1.1976965 1.2133655 1.2359050 1.2490833 1.2560624 1.2908065 1.2993366 1.3749531 1.4272490 1.4555113 1.4762764 1.5152960 1.5863980 1.6674379 1.7167182 1.8352241 1.8475658 1.8852530 1.9111066 1.9709773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.70000 0.86000 7517 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847911 -3.3829716 -3.3820491 -3.3802445 -3.3764784 -3.3758910 -2.0033350 -2.0032393 -2.0032341 -2.0031645 -2.0031266 -2.0030354 -2.0023071 -2.0022852 -2.0022241 -2.0021256 -1.4569570 -0.4104573 -0.3899346 -0.3625549 -0.2440825 -0.1972599 0.2461615 0.2493471 0.3138023 0.3171589 0.3295677 0.3531288 0.3826805 0.4347184 0.4540776 0.4674102 0.4735737 0.4929344 0.5644990 0.5985722 0.6157871 0.6771571 0.7101086 0.8245771 0.8704614 0.8933442 0.9372983 0.9627524 1.0796547 1.1063265 1.1201209 1.1482902 1.1532249 1.1791616 1.1990888 1.2051086 1.2279798 1.2493280 1.2557151 1.2854898 1.2969676 1.3600873 1.4459228 1.4716929 1.4851821 1.5304136 1.5961995 1.6705184 1.7104962 1.8140451 1.8292629 1.8617658 1.9300308 1.9670604 1.9938467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.86000 7518 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849600 -3.3829550 -3.3820650 -3.3800786 -3.3764956 -3.3758759 -2.0033420 -2.0032484 -2.0032333 -2.0031771 -2.0031435 -2.0030477 -2.0023176 -2.0023092 -2.0022480 -2.0021370 -1.4570407 -0.4056299 -0.3912613 -0.3662679 -0.2440722 -0.1978324 0.2470123 0.2565349 0.3112140 0.3151331 0.3276424 0.3549722 0.3801791 0.4358480 0.4532990 0.4697981 0.4750825 0.4955881 0.5624888 0.5910959 0.6071860 0.6773080 0.7177448 0.8093019 0.8800805 0.9094270 0.9571164 0.9702303 1.0738246 1.1016673 1.1124408 1.1301460 1.1515356 1.1799420 1.1936588 1.2027072 1.2199321 1.2483634 1.2587036 1.2834742 1.2953562 1.3472692 1.4481214 1.4816693 1.5124948 1.5498183 1.6066061 1.6756501 1.7017039 1.7955221 1.8069093 1.8393423 1.9365043 1.9640860 1.9852166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.86000 7519 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850891 -3.3829422 -3.3820773 -3.3799507 -3.3765078 -3.3758644 -2.0033400 -2.0032558 -2.0032345 -2.0031748 -2.0031416 -2.0030288 -2.0023013 -2.0022942 -2.0022464 -2.0021274 -1.4571052 -0.4008537 -0.3922416 -0.3702374 -0.2440372 -0.1983360 0.2477206 0.2635603 0.3073563 0.3146868 0.3256794 0.3564353 0.3782566 0.4375687 0.4517527 0.4716824 0.4756716 0.4978902 0.5628630 0.5846415 0.5985483 0.6774049 0.7270477 0.7936060 0.8877736 0.9300052 0.9764037 0.9787458 1.0572071 1.0953065 1.1051346 1.1122499 1.1557865 1.1807303 1.1903938 1.1994234 1.2150765 1.2468802 1.2618911 1.2843527 1.2939604 1.3370969 1.4463483 1.4874238 1.5452632 1.5695408 1.6148357 1.6809381 1.6935370 1.7807232 1.7882657 1.8150723 1.9337258 1.9577747 1.9781669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.86000 7520 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851763 -3.3829337 -3.3820855 -3.3798649 -3.3765164 -3.3758563 -2.0033446 -2.0032559 -2.0032349 -2.0031765 -2.0031448 -2.0030441 -2.0023026 -2.0022951 -2.0022473 -2.0021312 -1.4571491 -0.3966795 -0.3926666 -0.3741105 -0.2440020 -0.1987070 0.2482864 0.2695883 0.3034762 0.3148808 0.3239323 0.3574479 0.3769543 0.4397904 0.4495246 0.4729792 0.4757539 0.4996220 0.5652279 0.5797052 0.5908387 0.6774211 0.7378632 0.7783249 0.8931597 0.9534134 0.9811747 1.0005615 1.0347759 1.0773085 1.0989606 1.1069817 1.1613495 1.1804234 1.1904963 1.1939108 1.2125181 1.2452224 1.2644343 1.2862282 1.2925345 1.3297788 1.4448070 1.4906714 1.5765211 1.5871399 1.6176173 1.6713101 1.7012638 1.7694551 1.7754248 1.7913130 1.9282818 1.9512004 1.9695898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.86000 7521 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852205 -3.3829295 -3.3820897 -3.3798216 -3.3765204 -3.3758522 -2.0033458 -2.0032566 -2.0032334 -2.0031806 -2.0031467 -2.0030460 -2.0023143 -2.0022947 -2.0022478 -2.0021319 -1.4571713 -0.3946906 -0.3918805 -0.3769499 -0.2439810 -0.1989030 0.2486024 0.2733854 0.3007939 0.3152033 0.3228184 0.3579661 0.3762999 0.4420541 0.4471959 0.4736406 0.4757079 0.5005600 0.5683343 0.5764629 0.5857063 0.6774084 0.7499063 0.7640063 0.8959561 0.9760082 0.9859626 1.0056358 1.0259391 1.0559888 1.0960901 1.1060733 1.1655992 1.1813079 1.1879710 1.1916776 1.2112934 1.2442054 1.2659069 1.2880266 1.2914534 1.3258068 1.4439942 1.4921624 1.5985434 1.6020309 1.6144774 1.6579300 1.7121905 1.7639804 1.7683708 1.7741792 1.9228947 1.9504831 1.9626811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 790.157 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.017 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.88000 7522 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830305 -3.3829406 -3.3820923 -3.3820006 -3.3762829 -3.3760825 -2.0033442 -2.0032803 -2.0032167 -2.0031525 -2.0030542 -2.0030432 -2.0022925 -2.0022735 -2.0022056 -2.0021126 -1.4560472 -0.4337188 -0.3773774 -0.3508121 -0.2393320 -0.1990115 0.2135264 0.2497028 0.3272845 0.3317682 0.3355295 0.3373805 0.4102942 0.4366311 0.4390901 0.4462398 0.4514061 0.4735535 0.5864474 0.6164230 0.6459782 0.6905317 0.6960490 0.8050722 0.8730438 0.8972562 0.8998919 0.9816246 1.0314489 1.0842588 1.1323387 1.1336183 1.1624891 1.1778946 1.2044953 1.2220332 1.2371082 1.2657177 1.2947164 1.2961892 1.3295602 1.3403575 1.4074711 1.4992078 1.5240104 1.5626606 1.5824445 1.6696580 1.6698598 1.7740878 1.8254089 1.8989553 1.9322539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1011.467 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.58000 0.88000 7523 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833268 -3.3829468 -3.3820837 -3.3817039 -3.3763161 -3.3760491 -2.0033251 -2.0032728 -2.0032189 -2.0031559 -2.0030567 -2.0030397 -2.0022894 -2.0022713 -2.0022085 -2.0021055 -1.4561620 -0.4318615 -0.3789179 -0.3512619 -0.2407944 -0.1975084 0.2159897 0.2482139 0.3250444 0.3313309 0.3368827 0.3380335 0.4057703 0.4354053 0.4445449 0.4488804 0.4523009 0.4760732 0.5893228 0.6157534 0.6431423 0.6906495 0.6933834 0.8074653 0.8705368 0.8862314 0.9039418 0.9681370 1.0382973 1.0913220 1.1326721 1.1491965 1.1612020 1.1823394 1.2116674 1.2202956 1.2420569 1.2684744 1.2918559 1.3013012 1.3190749 1.3492261 1.3951701 1.4713106 1.5120885 1.5474613 1.5742962 1.6672417 1.6958363 1.7764525 1.8567619 1.8949051 1.9354227 1.9981065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 0.88000 7524 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836479 -3.3829172 -3.3821117 -3.3813829 -3.3763472 -3.3760180 -2.0033141 -2.0032683 -2.0032193 -2.0031453 -2.0030663 -2.0030339 -2.0022858 -2.0022711 -2.0022004 -2.0021004 -1.4562755 -0.4293837 -0.3806191 -0.3522798 -0.2418327 -0.1965211 0.2195410 0.2469607 0.3226537 0.3301419 0.3364330 0.3405900 0.4012727 0.4340942 0.4488401 0.4519312 0.4546699 0.4787016 0.5869522 0.6177029 0.6393578 0.6858901 0.6930657 0.8162850 0.8631681 0.8842479 0.9074710 0.9563045 1.0467558 1.0983310 1.1319024 1.1567163 1.1639973 1.1827728 1.2173545 1.2218898 1.2436866 1.2637613 1.2856836 1.3021660 1.3202495 1.3704231 1.3786748 1.4469801 1.5042112 1.5315983 1.5717322 1.6662118 1.7133362 1.7885613 1.8787366 1.8957890 1.9293169 1.9907102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.88000 7525 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839524 -3.3828875 -3.3821402 -3.3810809 -3.3763772 -3.3759888 -2.0033289 -2.0032619 -2.0032245 -2.0031471 -2.0030837 -2.0030237 -2.0023124 -2.0022828 -2.0022100 -2.0021106 -1.4563856 -0.4263246 -0.3824098 -0.3538704 -0.2425087 -0.1960084 0.2241903 0.2460457 0.3203677 0.3282027 0.3357807 0.3431579 0.3969490 0.4330287 0.4507333 0.4551725 0.4591804 0.4814331 0.5811805 0.6193458 0.6346251 0.6808387 0.6933465 0.8288920 0.8561025 0.8880705 0.9061924 0.9509391 1.0559844 1.1037469 1.1322778 1.1513797 1.1750115 1.1817970 1.2119583 1.2304643 1.2439315 1.2515439 1.2757386 1.2979047 1.3302627 1.3694217 1.3964133 1.4253972 1.4990017 1.5186685 1.5726769 1.6660362 1.7205049 1.8110841 1.8795103 1.8958924 1.9311786 1.9693842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.88000 7526 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842336 -3.3828598 -3.3821667 -3.3808004 -3.3764049 -3.3759615 -2.0033507 -2.0032550 -2.0032297 -2.0031480 -2.0031034 -2.0030246 -2.0023181 -2.0022799 -2.0022157 -2.0021123 -1.4564900 -0.4227353 -0.3842128 -0.3560291 -0.2428946 -0.1958963 0.2298728 0.2455276 0.3183309 0.3255549 0.3348264 0.3456832 0.3929154 0.4322805 0.4515967 0.4584589 0.4640885 0.4842618 0.5744082 0.6172662 0.6292883 0.6770141 0.6953094 0.8407179 0.8538614 0.8916569 0.9038390 0.9533797 1.0652796 1.1062679 1.1348447 1.1456385 1.1746481 1.1886957 1.2030792 1.2308716 1.2384287 1.2472431 1.2661514 1.2961272 1.3191112 1.3858903 1.4066764 1.4242748 1.4928581 1.5128781 1.5767553 1.6666162 1.7215580 1.8366676 1.8752001 1.8770616 1.9343039 1.9496145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.88000 7527 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844884 -3.3828352 -3.3821909 -3.3805475 -3.3764300 -3.3759377 -2.0033419 -2.0032644 -2.0032302 -2.0031585 -2.0031009 -2.0030236 -2.0023102 -2.0022752 -2.0022165 -2.0021159 -1.4565861 -0.4186810 -0.3859506 -0.3587384 -0.2430649 -0.1960890 0.2364387 0.2454271 0.3166052 0.3222747 0.3335291 0.3481009 0.3892333 0.4319224 0.4520270 0.4616360 0.4683748 0.4871524 0.5681030 0.6108915 0.6233416 0.6749238 0.6992773 0.8416355 0.8619086 0.8901664 0.9123452 0.9599750 1.0735938 1.1060528 1.1352995 1.1424420 1.1714679 1.1884318 1.1957793 1.2174360 1.2383809 1.2493792 1.2581764 1.2944419 1.3045036 1.3842283 1.4181182 1.4510312 1.4862080 1.5148324 1.5835079 1.6677292 1.7194705 1.8452731 1.8554113 1.8835969 1.9027759 1.9620355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.88000 7528 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847106 -3.3828128 -3.3822118 -3.3803271 -3.3764521 -3.3759160 -2.0033268 -2.0032664 -2.0032280 -2.0031657 -2.0031077 -2.0030155 -2.0023017 -2.0022970 -2.0022240 -2.0021091 -1.4566719 -0.4142459 -0.3875496 -0.3619601 -0.2430901 -0.1964800 0.2434002 0.2459919 0.3151126 0.3185712 0.3319136 0.3503439 0.3859771 0.4320224 0.4520211 0.4645733 0.4716447 0.4900542 0.5632410 0.6024081 0.6161076 0.6738863 0.7052830 0.8332484 0.8734389 0.8944060 0.9273528 0.9678412 1.0795784 1.1037639 1.1294445 1.1436210 1.1643052 1.1746317 1.1991309 1.2066030 1.2327365 1.2515636 1.2565007 1.2903969 1.2971210 1.3677484 1.4445079 1.4710617 1.4872005 1.5240247 1.5927740 1.6695513 1.7156711 1.8254314 1.8424312 1.8692947 1.9115147 1.9651420 1.9950658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.70000 0.88000 7529 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848992 -3.3827948 -3.3822304 -3.3801421 -3.3764709 -3.3758994 -2.0033447 -2.0032632 -2.0032443 -2.0031764 -2.0031246 -2.0030391 -2.0023133 -2.0022950 -2.0022471 -2.0021304 -1.4567452 -0.4095402 -0.3889436 -0.3656267 -0.2430316 -0.1969637 0.2457423 0.2518928 0.3126670 0.3157083 0.3300462 0.3523326 0.3832082 0.4326363 0.4514290 0.4671536 0.4737319 0.4928693 0.5604741 0.5937372 0.6077007 0.6732121 0.7131253 0.8201593 0.8838444 0.9066591 0.9459614 0.9755755 1.0801283 1.0993257 1.1222903 1.1394878 1.1492734 1.1732006 1.1936457 1.2031999 1.2255956 1.2522009 1.2591117 1.2857738 1.2948935 1.3525312 1.4550835 1.4848280 1.5052650 1.5406547 1.6033035 1.6724905 1.7095181 1.8048991 1.8208361 1.8482511 1.9288118 1.9615684 1.9841602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.72000 0.88000 7530 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850479 -3.3827797 -3.3822444 -3.3799951 -3.3764855 -3.3758850 -2.0033417 -2.0032607 -2.0032346 -2.0031769 -2.0031315 -2.0030253 -2.0023033 -2.0022999 -2.0022479 -2.0021268 -1.4568042 -0.4047224 -0.3900719 -0.3696169 -0.2429385 -0.1974447 0.2463834 0.2597732 0.3080897 0.3149628 0.3280644 0.3539932 0.3809958 0.4338103 0.4501609 0.4692781 0.4747756 0.4954541 0.5601254 0.5859874 0.5988069 0.6726528 0.7225438 0.8052539 0.8923651 0.9247992 0.9668718 0.9823932 1.0697414 1.0968865 1.1124021 1.1217540 1.1501981 1.1720981 1.1897819 1.2007986 1.2213704 1.2518824 1.2626955 1.2847973 1.2937010 1.3396380 1.4543214 1.4935124 1.5352708 1.5611618 1.6133209 1.6771826 1.7019363 1.7874927 1.7990742 1.8269129 1.9326048 1.9577511 1.9757477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.74000 0.88000 7531 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851568 -3.3827694 -3.3822546 -3.3798880 -3.3764957 -3.3758756 -2.0033447 -2.0032636 -2.0032360 -2.0031768 -2.0031360 -2.0030291 -2.0023061 -2.0023014 -2.0022482 -2.0021272 -1.4568475 -0.4000724 -0.3908736 -0.3736946 -0.2428477 -0.1978452 0.2469331 0.2674319 0.3028406 0.3149861 0.3261780 0.3552449 0.3793812 0.4354859 0.4482478 0.4708625 0.4751215 0.4975910 0.5620985 0.5798356 0.5901310 0.6721871 0.7332528 0.7901205 0.8987043 0.9468843 0.9870183 0.9896970 1.0499522 1.0907038 1.0972925 1.1132066 1.1544789 1.1701995 1.1901970 1.1959858 1.2194998 1.2502983 1.2659542 1.2864463 1.2923422 1.3292998 1.4523026 1.4978338 1.5674203 1.5809120 1.6192446 1.6787220 1.6981320 1.7735312 1.7823108 1.8040850 1.9290349 1.9514401 1.9676723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 650.537 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.88000 7532 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852228 -3.3827631 -3.3822608 -3.3798229 -3.3765016 -3.3758694 -2.0033423 -2.0032566 -2.0032356 -2.0031731 -2.0031333 -2.0030423 -2.0023030 -2.0022968 -2.0022433 -2.0021242 -1.4568739 -0.3962394 -0.3912563 -0.3772885 -0.2427838 -0.1981085 0.2473195 0.2739460 0.2978586 0.3152812 0.3247279 0.3560240 0.3784042 0.4373800 0.4460953 0.4718390 0.4751640 0.4990295 0.5658867 0.5755845 0.5826234 0.6718732 0.7447230 0.7758417 0.9026599 0.9713173 0.9908867 1.0098630 1.0278618 1.0668447 1.0982019 1.1086186 1.1578591 1.1707668 1.1894075 1.1928479 1.2187041 1.2487736 1.2684781 1.2889087 1.2912101 1.3223154 1.4510116 1.5000316 1.5939161 1.5992766 1.6187712 1.6689502 1.7059414 1.7646021 1.7714674 1.7841861 1.9236654 1.9480721 1.9599325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.750 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.88000 7533 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852448 -3.3827609 -3.3822629 -3.3798018 -3.3765038 -3.3758674 -2.0033524 -2.0032562 -2.0032333 -2.0031843 -2.0031362 -2.0030268 -2.0023314 -2.0022956 -2.0022471 -2.0021234 -1.4568828 -0.3946505 -0.3912415 -0.3789412 -0.2427609 -0.1982000 0.2474582 0.2769581 0.2953753 0.3154550 0.3241594 0.3562898 0.3780758 0.4384377 0.4449244 0.4721682 0.4751494 0.4995396 0.5692492 0.5731376 0.5790088 0.6717623 0.7527645 0.7668455 0.9040126 0.9905279 0.9960871 0.9993858 1.0314946 1.0498993 1.0988070 1.1068389 1.1587506 1.1722498 1.1866639 1.1930970 1.2185749 1.2480917 1.2695200 1.2899315 1.2909173 1.3196184 1.4505610 1.5006891 1.6058918 1.6089617 1.6161738 1.6611722 1.7114571 1.7615753 1.7673328 1.7753603 1.9208710 1.9485746 1.9558677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.90000 7534 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828766 -3.3827849 -3.3822499 -3.3821557 -3.3762498 -3.3761157 -2.0033367 -2.0032978 -2.0032147 -2.0031604 -2.0030490 -2.0030455 -2.0022926 -2.0022896 -2.0022039 -2.0021146 -1.4559512 -0.4350201 -0.3761279 -0.3506707 -0.2375788 -0.2009331 0.2118662 0.2515286 0.3293974 0.3313851 0.3331039 0.3379765 0.4147661 0.4345012 0.4369592 0.4441188 0.4509793 0.4714472 0.5805058 0.6183310 0.6504609 0.6858022 0.6999884 0.8065567 0.8761610 0.9004557 0.9047336 0.9931684 1.0305340 1.0743658 1.1229546 1.1280165 1.1581352 1.1714419 1.2014370 1.2230914 1.2267051 1.2643509 1.2941192 1.2973286 1.3236861 1.3548452 1.4154866 1.5296781 1.5388502 1.5732201 1.5976716 1.6400477 1.6714536 1.7745804 1.7944546 1.9021731 1.9223033 1.9991526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.593 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.90000 7535 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831778 -3.3827917 -3.3822408 -3.3818548 -3.3762830 -3.3760826 -2.0033446 -2.0032877 -2.0032226 -2.0031618 -2.0030540 -2.0030433 -2.0022925 -2.0022834 -2.0022079 -2.0021136 -1.4560295 -0.4336096 -0.3773562 -0.3510643 -0.2392742 -0.1989106 0.2135056 0.2495958 0.3271038 0.3317248 0.3353962 0.3378660 0.4101356 0.4344913 0.4410338 0.4464335 0.4513006 0.4737142 0.5842307 0.6171425 0.6478361 0.6882530 0.6943896 0.8078636 0.8733952 0.8880520 0.9092137 0.9818646 1.0359419 1.0808487 1.1265208 1.1406138 1.1579010 1.1789920 1.2069408 1.2218358 1.2374178 1.2641229 1.2930523 1.2996005 1.3215548 1.3511173 1.4048192 1.4996065 1.5255709 1.5644405 1.5805936 1.6658225 1.6726063 1.7732978 1.8251718 1.8971586 1.9313404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.90000 7536 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835056 -3.3827616 -3.3822694 -3.3815265 -3.3763147 -3.3760497 -2.0033247 -2.0032734 -2.0032174 -2.0031446 -2.0030545 -2.0030382 -2.0022861 -2.0022741 -2.0021966 -2.0021015 -1.4561089 -0.4315596 -0.3787873 -0.3520209 -0.2405111 -0.1974202 0.2162473 0.2478807 0.3245428 0.3312323 0.3376903 0.3379403 0.4054790 0.4329337 0.4460078 0.4492803 0.4526352 0.4761229 0.5837611 0.6182463 0.6437328 0.6853069 0.6915209 0.8158034 0.8656637 0.8839135 0.9147005 0.9694823 1.0435332 1.0884661 1.1255556 1.1525631 1.1572894 1.1822401 1.2165212 1.2197989 1.2436926 1.2620694 1.2901420 1.3055985 1.3121990 1.3664313 1.3896964 1.4719207 1.5162364 1.5500180 1.5734837 1.6675889 1.6954404 1.7771963 1.8532278 1.8937044 1.9318048 1.9977341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.90000 7537 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838202 -3.3827312 -3.3822986 -3.3812134 -3.3763455 -3.3760196 -2.0033342 -2.0032707 -2.0032248 -2.0031493 -2.0030696 -2.0030272 -2.0022895 -2.0022713 -2.0021993 -2.0021041 -1.4561878 -0.4289015 -0.3803598 -0.3535426 -0.2413399 -0.1964468 0.2201518 0.2464966 0.3220748 0.3298540 0.3374443 0.3403507 0.4009793 0.4315894 0.4486365 0.4523859 0.4562628 0.4786619 0.5794807 0.6203786 0.6378446 0.6800560 0.6908837 0.8284352 0.8569660 0.8867345 0.9165637 0.9608665 1.0522496 1.0955242 1.1249773 1.1490670 1.1699228 1.1808833 1.2160165 1.2261965 1.2464814 1.2546718 1.2804746 1.2977492 1.3270839 1.3745801 1.3893165 1.4470622 1.5102665 1.5345706 1.5728883 1.6676111 1.7120013 1.7909762 1.8697049 1.8963432 1.9233024 1.9821044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 964.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.62000 0.90000 7538 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841134 -3.3827025 -3.3823272 -3.3809225 -3.3763743 -3.3759907 -2.0033315 -2.0032617 -2.0032259 -2.0031482 -2.0030836 -2.0030186 -2.0023121 -2.0022823 -2.0022093 -2.0021103 -1.4562643 -0.4256791 -0.3820020 -0.3556249 -0.2418281 -0.1959379 0.2252065 0.2455149 0.3198578 0.3275958 0.3367637 0.3428404 0.3967431 0.4305334 0.4495967 0.4555921 0.4611507 0.4813357 0.5733897 0.6204272 0.6304406 0.6754799 0.6922037 0.8418182 0.8529826 0.8924350 0.9125207 0.9601000 1.0612743 1.1001564 1.1268462 1.1446818 1.1751457 1.1833838 1.2092508 1.2316210 1.2429819 1.2482734 1.2683322 1.2956120 1.3285818 1.3774276 1.4156957 1.4256345 1.5052940 1.5232230 1.5756334 1.6680771 1.7190279 1.8144213 1.8697910 1.8898860 1.9283299 1.9515277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.64000 0.90000 7539 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843824 -3.3826767 -3.3823526 -3.3806554 -3.3764009 -3.3759653 -2.0033482 -2.0032660 -2.0032332 -2.0031537 -2.0030899 -2.0030200 -2.0023182 -2.0022794 -2.0022124 -2.0021150 -1.4563366 -0.4219491 -0.3836383 -0.3582518 -0.2420518 -0.1958114 0.2313248 0.2449615 0.3179666 0.3245141 0.3356979 0.3452731 0.3928617 0.4298196 0.4500008 0.4587705 0.4657867 0.4841238 0.5671448 0.6153099 0.6234590 0.6724042 0.6958073 0.8442366 0.8624752 0.8979994 0.9093767 0.9653711 1.0697228 1.1016298 1.1311798 1.1403609 1.1711189 1.1915377 1.1980592 1.2227154 1.2395299 1.2501021 1.2595341 1.2946890 1.3145284 1.3915426 1.4147596 1.4443287 1.4984891 1.5195690 1.5816023 1.6687119 1.7205012 1.8387998 1.8622534 1.8743105 1.9166499 1.9449627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 920.483 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1051.981 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.90000 7540 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846220 -3.3826528 -3.3823762 -3.3804180 -3.3764244 -3.3759423 -2.0033443 -2.0032654 -2.0032329 -2.0031595 -2.0030953 -2.0030225 -2.0023122 -2.0022760 -2.0022150 -2.0021167 -1.4564028 -0.4177828 -0.3851938 -0.3613928 -0.2420874 -0.1959676 0.2383217 0.2448527 0.3164156 0.3207185 0.3342531 0.3475858 0.3893842 0.4295130 0.4500223 0.4617775 0.4695796 0.4869915 0.5618933 0.6060080 0.6168895 0.6704053 0.7017091 0.8395752 0.8761459 0.8994825 0.9189073 0.9729410 1.0766265 1.1009860 1.1335562 1.1372735 1.1678246 1.1798379 1.1980203 1.2099773 1.2357199 1.2524705 1.2569691 1.2936270 1.3016605 1.3788804 1.4377833 1.4687757 1.4945751 1.5226756 1.5900502 1.6696300 1.7190135 1.8355938 1.8525536 1.8757094 1.8925048 1.9562717 1.9945292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.90000 7541 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848280 -3.3826328 -3.3823956 -3.3802149 -3.3764445 -3.3759233 -2.0033346 -2.0032794 -2.0032300 -2.0031687 -2.0031039 -2.0030120 -2.0023052 -2.0023002 -2.0022404 -2.0021122 -1.4564611 -0.4132736 -0.3865998 -0.3649929 -0.2420058 -0.1962993 0.2443182 0.2467969 0.3146279 0.3168681 0.3325007 0.3497008 0.3863736 0.4296707 0.4495583 0.4644970 0.4722685 0.4898665 0.5584437 0.5960418 0.6090901 0.6689194 0.7095715 0.8300906 0.8878547 0.9067010 0.9353809 0.9808282 1.0806890 1.0978025 1.1295215 1.1374251 1.1582538 1.1674345 1.1955895 1.2035455 1.2295848 1.2546908 1.2594865 1.2900002 1.2955802 1.3620324 1.4593904 1.4832379 1.5047785 1.5335845 1.6003371 1.6710350 1.7156411 1.8153612 1.8356648 1.8557093 1.9109020 1.9589887 1.9812981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 824.408 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.197 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.90000 7542 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849971 -3.3826167 -3.3824117 -3.3800491 -3.3764613 -3.3759080 -2.0033434 -2.0032797 -2.0032445 -2.0031776 -2.0031204 -2.0030191 -2.0023085 -2.0023049 -2.0022447 -2.0021240 -1.4565099 -0.4085469 -0.3877953 -0.3689594 -0.2418684 -0.1967036 0.2450422 0.2547203 0.3101109 0.3155119 0.3305542 0.3515363 0.3838893 0.4303335 0.4484990 0.4668188 0.4738363 0.4926266 0.5572800 0.5869153 0.6003474 0.6676998 0.7189823 0.8171070 0.8972448 0.9212502 0.9552380 0.9880376 1.0786498 1.0922642 1.1236768 1.1289228 1.1470824 1.1644871 1.1899591 1.2016589 1.2257152 1.2558149 1.2631902 1.2864286 1.2939251 1.3465349 1.4624141 1.4975036 1.5266871 1.5530902 1.6110162 1.6735136 1.7103065 1.7960368 1.8123263 1.8364177 1.9256940 1.9557081 1.9713227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.90000 7543 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851264 -3.3826041 -3.3824238 -3.3799218 -3.3764735 -3.3758958 -2.0033486 -2.0032705 -2.0032355 -2.0031731 -2.0031270 -2.0030233 -2.0023082 -2.0023053 -2.0022406 -2.0021213 -1.4565477 -0.4037982 -0.3887274 -0.3731253 -0.2417237 -0.1970903 0.2454967 0.2632035 0.3042033 0.3153265 0.3286049 0.3530109 0.3819820 0.4314867 0.4468473 0.4686552 0.4745428 0.4950874 0.5585199 0.5793778 0.5913579 0.6667170 0.7295643 0.8027684 0.9044139 0.9410226 0.9769126 0.9940256 1.0641826 1.0908253 1.1036448 1.1225099 1.1486189 1.1603560 1.1899686 1.1977123 1.2245471 1.2552574 1.2671464 1.2867511 1.2928312 1.3333407 1.4603235 1.5043560 1.5567657 1.5749241 1.6195751 1.6771536 1.7042399 1.7799129 1.7919256 1.8157667 1.9275540 1.9509116 1.9633885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.90000 7544 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852138 -3.3825959 -3.3824320 -3.3798356 -3.3764817 -3.3758881 -2.0033468 -2.0032741 -2.0032354 -2.0031720 -2.0031285 -2.0030258 -2.0023088 -2.0023060 -2.0022411 -2.0021216 -1.4565736 -0.3994123 -0.3893496 -0.3771332 -0.2416078 -0.1973887 0.2458733 0.2715355 0.2977167 0.3155233 0.3269275 0.3540455 0.3806896 0.4329621 0.4448682 0.4699242 0.4747556 0.4969843 0.5619256 0.5739564 0.5827433 0.6660162 0.7407835 0.7886561 0.9093473 0.9640973 0.9964472 1.0010507 1.0426643 1.0786812 1.0915357 1.1196457 1.1491768 1.1607750 1.1906298 1.1936583 1.2244695 1.2537038 1.2706353 1.2890690 1.2922946 1.3226821 1.4583886 1.5074062 1.5854476 1.5956040 1.6225724 1.6765240 1.7032391 1.7679165 1.7770119 1.7952921 1.9235879 1.9459853 1.9560433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.76000 0.90000 7545 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852582 -3.3825915 -3.3824361 -3.3797925 -3.3764857 -3.3758837 -2.0033546 -2.0032607 -2.0032314 -2.0031798 -2.0031301 -2.0030090 -2.0023352 -2.0023062 -2.0022437 -2.0021208 -1.4565868 -0.3963514 -0.3896267 -0.3800427 -0.2415440 -0.1975501 0.2460885 0.2786433 0.2915806 0.3157741 0.3259105 0.3545801 0.3800380 0.4342086 0.4432962 0.4705731 0.4747881 0.4980325 0.5669112 0.5709092 0.5753605 0.6656512 0.7506980 0.7772004 0.9118897 0.9886194 0.9998051 1.0120944 1.0282282 1.0552986 1.0920492 1.1180700 1.1480051 1.1641712 1.1872369 1.1940222 1.2246981 1.2524115 1.2728785 1.2895384 1.2943249 1.3159357 1.4574005 1.5086654 1.6039860 1.6129567 1.6201962 1.6687636 1.7087253 1.7614000 1.7685977 1.7811301 1.9195582 1.9450658 1.9500842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.92000 7546 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827207 -3.3826281 -3.3824071 -3.3823119 -3.3762160 -3.3761485 -2.0033283 -2.0033013 -2.0032077 -2.0031599 -2.0030497 -2.0030409 -2.0022941 -2.0022885 -2.0022003 -2.0021112 -1.4558932 -0.4358667 -0.3752047 -0.3505851 -0.2355436 -0.2034202 0.2110623 0.2538179 0.3301223 0.3301366 0.3322574 0.3381949 0.4192929 0.4299194 0.4376431 0.4424185 0.4510425 0.4695680 0.5747385 0.6204179 0.6539906 0.6802964 0.7057359 0.8089546 0.8802588 0.9047202 0.9090128 1.0003756 1.0315013 1.0656009 1.1115153 1.1239714 1.1520947 1.1641394 1.1990046 1.2138795 1.2237198 1.2663335 1.2939652 1.2985165 1.3183651 1.3703839 1.4230783 1.5550572 1.5581036 1.5830720 1.6089899 1.6196089 1.6732471 1.7607440 1.7808777 1.9058861 1.9087306 1.9911836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.804 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.92000 7547 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830253 -3.3826351 -3.3823986 -3.3820087 -3.3762498 -3.3761152 -2.0033311 -2.0032981 -2.0032139 -2.0031663 -2.0030472 -2.0030450 -2.0022931 -2.0022892 -2.0022053 -2.0021115 -1.4559335 -0.4349144 -0.3760973 -0.3509210 -0.2374923 -0.2008791 0.2118519 0.2514267 0.3291633 0.3313115 0.3329925 0.3385291 0.4145521 0.4323569 0.4389828 0.4443755 0.4508184 0.4715567 0.5788099 0.6187837 0.6517587 0.6835180 0.6989337 0.8091048 0.8772353 0.8906886 0.9143659 0.9932578 1.0350337 1.0707111 1.1194915 1.1322676 1.1517644 1.1751382 1.2034336 1.2229526 1.2257635 1.2644046 1.2935165 1.2993739 1.3204413 1.3605473 1.4131257 1.5297772 1.5409531 1.5744345 1.5965529 1.6389363 1.6719486 1.7739966 1.7938778 1.8992700 1.9231001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.526 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 0.92000 7548 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826050 -3.3824278 -3.3816739 -3.3762821 -3.3760830 -2.0033291 -2.0032855 -2.0032158 -2.0031568 -2.0030502 -2.0030403 -2.0022864 -2.0022779 -2.0022050 -2.0021123 -1.4559766 -0.4333081 -0.3772243 -0.3518153 -0.2389597 -0.1988673 0.2137199 0.2492216 0.3264618 0.3316674 0.3352878 0.3388888 0.4097234 0.4314225 0.4434890 0.4469648 0.4512709 0.4736982 0.5797433 0.6189517 0.6478297 0.6818900 0.6942123 0.8157475 0.8693861 0.8844618 0.9213127 0.9822160 1.0411904 1.0782638 1.1196219 1.1437058 1.1501902 1.1825405 1.2116360 1.2215020 1.2367692 1.2617608 1.2925171 1.3066264 1.3112908 1.3661706 1.3990093 1.5005549 1.5299372 1.5675443 1.5790031 1.6631439 1.6762495 1.7735984 1.8224646 1.8942234 1.9304909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1600.068 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.92000 7549 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836823 -3.3825740 -3.3824580 -3.3813523 -3.3763134 -3.3760512 -2.0033467 -2.0032760 -2.0032170 -2.0031490 -2.0030577 -2.0030306 -2.0022864 -2.0022745 -2.0021955 -2.0021059 -1.4560215 -0.4310730 -0.3785370 -0.3532670 -0.2399812 -0.1973975 0.2167735 0.2473339 0.3238262 0.3310761 0.3376657 0.3389396 0.4050399 0.4300344 0.4467848 0.4498933 0.4537022 0.4760044 0.5770117 0.6206893 0.6416220 0.6774829 0.6918192 0.8277137 0.8590747 0.8862599 0.9261327 0.9718635 1.0489575 1.0865782 1.1183003 1.1420490 1.1620259 1.1828104 1.2187436 1.2218698 1.2431252 1.2570826 1.2874795 1.2986349 1.3211530 1.3825553 1.3843362 1.4732274 1.5226878 1.5525331 1.5743894 1.6686465 1.6955921 1.7790620 1.8463333 1.8930380 1.9273683 1.9914960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.92000 7550 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839878 -3.3825447 -3.3824876 -3.3810501 -3.3763430 -3.3760218 -2.0033407 -2.0032784 -2.0032265 -2.0031639 -2.0030755 -2.0030241 -2.0023154 -2.0022912 -2.0022049 -2.0021112 -1.4560669 -0.4282451 -0.3799723 -0.3552709 -0.2406152 -0.1964413 0.2210479 0.2458446 0.3214372 0.3294498 0.3385702 0.3400974 0.4006142 0.4287863 0.4478949 0.4529725 0.4582618 0.4784688 0.5718651 0.6218703 0.6329969 0.6728494 0.6918909 0.8422415 0.8526158 0.8909953 0.9252147 0.9675885 1.0573369 1.0935104 1.1186101 1.1381337 1.1743704 1.1802184 1.2136418 1.2292556 1.2437915 1.2514191 1.2736515 1.2952819 1.3325499 1.3737336 1.4085105 1.4487474 1.5176847 1.5374497 1.5758573 1.6695998 1.7110463 1.7943024 1.8576887 1.8974724 1.9171744 1.9672491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.62000 0.92000 7551 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842696 -3.3825169 -3.3825147 -3.3807699 -3.3763706 -3.3759943 -2.0033445 -2.0032763 -2.0032299 -2.0031568 -2.0030740 -2.0030125 -2.0023178 -2.0022815 -2.0022064 -2.0021102 -1.4561116 -0.4248729 -0.3814589 -0.3578118 -0.2409347 -0.1959354 0.2265073 0.2447967 0.3193863 0.3268212 0.3377756 0.3425229 0.3965433 0.4278082 0.4482056 0.4560806 0.4631124 0.4810899 0.5659347 0.6191678 0.6238888 0.6692195 0.6946085 0.8459848 0.8617196 0.8977888 0.9190498 0.9709144 1.0654339 1.0971984 1.1225678 1.1347203 1.1743747 1.1864452 1.2058202 1.2271683 1.2394198 1.2513636 1.2623804 1.2947449 1.3243264 1.3865319 1.4281007 1.4373806 1.5119882 1.5282535 1.5809622 1.6701499 1.7183658 1.8183159 1.8559147 1.8874062 1.9251446 1.9341719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.92000 7552 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845248 -3.3825401 -3.3824923 -3.3805178 -3.3763958 -3.3759698 -2.0033466 -2.0032763 -2.0032357 -2.0031594 -2.0030690 -2.0030188 -2.0023241 -2.0022766 -2.0022058 -2.0021178 -1.4561541 -0.4210188 -0.3829232 -0.3608643 -0.2410186 -0.1957922 0.2330417 0.2441903 0.3177099 0.3232661 0.3365526 0.3448816 0.3928626 0.4271683 0.4481602 0.4590936 0.4673564 0.4838438 0.5604799 0.6092496 0.6180497 0.6665143 0.6999453 0.8433658 0.8778084 0.9051648 0.9160200 0.9779518 1.0722176 1.0982373 1.1277461 1.1320463 1.1694404 1.1892568 1.1964502 1.2150164 1.2363601 1.2533140 1.2581535 1.2942994 1.3099191 1.3900879 1.4326071 1.4635456 1.5056227 1.5262936 1.5884524 1.6704681 1.7204175 1.8375863 1.8518217 1.8721801 1.9002786 1.9405387 1.9924548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 973.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.66000 0.92000 7553 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847484 -3.3825614 -3.3824709 -3.3802976 -3.3764175 -3.3759487 -2.0033445 -2.0032833 -2.0032335 -2.0031676 -2.0030965 -2.0030156 -2.0023160 -2.0023043 -2.0022370 -2.0021139 -1.4561930 -0.4167623 -0.3842941 -0.3643832 -0.2409444 -0.1959082 0.2403896 0.2440778 0.3163047 0.3189932 0.3349640 0.3470985 0.3896319 0.4269321 0.4477310 0.4618905 0.4706242 0.4866818 0.5564527 0.5980341 0.6111229 0.6643667 0.7074925 0.8378692 0.8916675 0.9100554 0.9262342 0.9858601 1.0769568 1.0974733 1.1295268 1.1306950 1.1656992 1.1713142 1.1978729 1.2040674 1.2311994 1.2560383 1.2597181 1.2932235 1.2988335 1.3747095 1.4574248 1.4816905 1.5088360 1.5307140 1.5979822 1.6707669 1.7196785 1.8240201 1.8490428 1.8644084 1.8884854 1.9504751 1.9789673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.68000 0.92000 7554 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849364 -3.3825791 -3.3824527 -3.3801123 -3.3764357 -3.3759313 -2.0033440 -2.0032797 -2.0032263 -2.0031700 -2.0031029 -2.0030062 -2.0023253 -2.0022865 -2.0022345 -2.0021061 -1.4562269 -0.4122068 -0.3855073 -0.3682949 -0.2407832 -0.1961774 0.2437430 0.2489801 0.3129506 0.3162922 0.3331155 0.3490914 0.3869053 0.4271490 0.4468117 0.4643607 0.4727751 0.4895103 0.5544849 0.5876242 0.6027680 0.6625744 0.7167111 0.8280675 0.9022713 0.9201086 0.9440301 0.9933492 1.0793014 1.0929518 1.1266980 1.1289891 1.1522143 1.1626203 1.1914626 1.2019811 1.2280098 1.2584634 1.2634622 1.2897206 1.2946595 1.3577778 1.4701477 1.4961452 1.5236533 1.5458723 1.6086453 1.6716577 1.7169646 1.8051114 1.8277447 1.8444704 1.9094006 1.9528976 1.9662384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 1157.637 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.70000 0.92000 7555 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850855 -3.3825935 -3.3824385 -3.3799655 -3.3764503 -3.3759174 -2.0033464 -2.0032793 -2.0032407 -2.0031723 -2.0031130 -2.0030166 -2.0023109 -2.0023075 -2.0022368 -2.0021186 -1.4562547 -0.4075018 -0.3865075 -0.3724764 -0.2405947 -0.1965007 0.2440377 0.2576126 0.3069837 0.3158380 0.3311690 0.3507703 0.3847281 0.4278230 0.4453611 0.4664001 0.4739335 0.4921782 0.5548570 0.5787195 0.5937784 0.6611019 0.7271254 0.8154012 0.9102045 0.9366346 0.9648675 0.9997342 1.0754255 1.0857809 1.1144060 1.1245948 1.1460362 1.1559103 1.1897925 1.1989992 1.2274681 1.2594693 1.2678889 1.2875284 1.2935285 1.3420513 1.4686837 1.5092274 1.5463613 1.5690844 1.6186339 1.6735334 1.7126389 1.7877164 1.8042773 1.8258030 1.9214803 1.9497065 1.9572191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.750 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.92000 7556 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851944 -3.3826038 -3.3824285 -3.3798588 -3.3764608 -3.3759080 -2.0033517 -2.0032922 -2.0032352 -2.0031790 -2.0031244 -2.0030208 -2.0023112 -2.0023104 -2.0022404 -2.0021208 -1.4562753 -0.4029045 -0.3872491 -0.3766912 -0.2404264 -0.1967950 0.2443165 0.2665533 0.3000974 0.3158877 0.3293636 0.3520482 0.3831418 0.4288673 0.4435411 0.4679254 0.4744116 0.4944467 0.5574711 0.5718398 0.5848574 0.6599888 0.7382105 0.8018859 0.9159331 0.9575468 0.9868455 1.0048163 1.0579753 1.0845347 1.0912211 1.1245575 1.1443662 1.1530682 1.1911820 1.1947240 1.2281776 1.2585056 1.2721226 1.2891504 1.2929564 1.3282906 1.4660854 1.5140456 1.5746303 1.5920382 1.6249504 1.6763807 1.7081124 1.7735850 1.7853269 1.8061307 1.9219918 1.9444718 1.9505871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 650.537 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.74000 0.92000 7557 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852603 -3.3826099 -3.3824223 -3.3797936 -3.3764666 -3.3759018 -2.0033465 -2.0032916 -2.0032317 -2.0031781 -2.0031244 -2.0030054 -2.0023267 -2.0023034 -2.0022404 -2.0021186 -1.4562879 -0.3990014 -0.3876958 -0.3803708 -0.2403118 -0.1969971 0.2445305 0.2754789 0.2924898 0.3161231 0.3280276 0.3528516 0.3821804 0.4299756 0.4418402 0.4688718 0.4745597 0.4960114 0.5619251 0.5674602 0.5766086 0.6592958 0.7487783 0.7895954 0.9194712 0.9807500 1.0043861 1.0120848 1.0364568 1.0655012 1.0861198 1.1264714 1.1378962 1.1574338 1.1885142 1.1946939 1.2292179 1.2570037 1.2757255 1.2898359 1.2962150 1.3170370 1.4644241 1.5160085 1.5978883 1.6123083 1.6251920 1.6756787 1.7077770 1.7642510 1.7724441 1.7893052 1.9185123 1.9409661 1.9450835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 0.92000 7558 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852827 -3.3826119 -3.3824203 -3.3797721 -3.3764688 -3.3758997 -2.0033515 -2.0032918 -2.0032304 -2.0031870 -2.0031264 -2.0029947 -2.0023442 -2.0023002 -2.0022434 -2.0021166 -1.4562922 -0.3972516 -0.3878363 -0.3820558 -0.2402714 -0.1970688 0.2446101 0.2834072 0.2850153 0.3162522 0.3275213 0.3531256 0.3818584 0.4305003 0.4410900 0.4691922 0.4745822 0.4965748 0.5658923 0.5661975 0.5711249 0.6590593 0.7543158 0.7834460 0.9206740 0.9986093 1.0089177 1.0112065 1.0332691 1.0476427 1.0863217 1.1285196 1.1340772 1.1597577 1.1862453 1.1953582 1.2297333 1.2562180 1.2772297 1.2893739 1.3002866 1.3108792 1.4638532 1.5165633 1.6086236 1.6199215 1.6247346 1.6723747 1.7097576 1.7609630 1.7675303 1.7822422 1.9166184 1.9412718 1.9414452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 952.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.50000 0.94000 7559 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825637 -3.3824709 -3.3824689 -3.3761821 -3.3761817 -2.0033203 -2.0032953 -2.0032085 -2.0031592 -2.0030379 -2.0030301 -2.0022952 -2.0022884 -2.0021774 -2.0021040 -1.4558742 -0.4362510 -0.3746233 -0.3505569 -0.2332193 -0.2064502 0.2111030 0.2565673 0.3279178 0.3281595 0.3343241 0.3380215 0.4238398 0.4253692 0.4387373 0.4411780 0.4515674 0.4679374 0.5693839 0.6227364 0.6566260 0.6741608 0.7129227 0.8121860 0.8850897 0.9100065 0.9125957 1.0027198 1.0326365 1.0592636 1.0997345 1.1202089 1.1452277 1.1560339 1.1956003 1.2040049 1.2239199 1.2689888 1.2941208 1.2996825 1.3135027 1.3856260 1.4308407 1.5712588 1.5721914 1.5821080 1.6062043 1.6413850 1.6749239 1.7324510 1.7852554 1.8926137 1.9102202 1.9804393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.178 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.52000 0.94000 7560 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828704 -3.3825563 -3.3824781 -3.3821638 -3.3762158 -3.3761485 -2.0033287 -2.0033010 -2.0032076 -2.0031601 -2.0030493 -2.0030405 -2.0022941 -2.0022885 -2.0021999 -2.0021112 -1.4558755 -0.4357638 -0.3751672 -0.3508345 -0.2354281 -0.2034069 0.2110454 0.2537105 0.3295930 0.3307246 0.3316479 0.3388923 0.4189938 0.4288139 0.4386740 0.4427633 0.4508515 0.4696249 0.5734693 0.6206942 0.6547274 0.6780326 0.7053086 0.8111842 0.8818128 0.8942240 0.9192719 1.0004561 1.0358858 1.0616220 1.1105463 1.1256131 1.1439575 1.1701465 1.2007532 1.2128067 1.2236370 1.2667978 1.2937371 1.2999956 1.3169343 1.3737308 1.4209632 1.5544309 1.5609699 1.5841024 1.6084571 1.6182571 1.6740088 1.7609806 1.7795235 1.8982967 1.9146922 1.9918976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.54000 0.94000 7561 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832101 -3.3825865 -3.3824476 -3.3818250 -3.3762491 -3.3761154 -2.0033310 -2.0032945 -2.0032117 -2.0031604 -2.0030450 -2.0030436 -2.0022908 -2.0022828 -2.0022038 -2.0021106 -1.4558807 -0.4346133 -0.3759654 -0.3516664 -0.2371466 -0.2008721 0.2120085 0.2509998 0.3283628 0.3311012 0.3331135 0.3397522 0.4139707 0.4292877 0.4416854 0.4450799 0.4505604 0.4714758 0.5753232 0.6200117 0.6511740 0.6771675 0.6995523 0.8162280 0.8742251 0.8859335 0.9273265 0.9927967 1.0402738 1.0681457 1.1141740 1.1337087 1.1415842 1.1818348 1.2073356 1.2226666 1.2251575 1.2640903 1.2934099 1.3048222 1.3136983 1.3709524 1.4074552 1.5301334 1.5457831 1.5768568 1.5952373 1.6375197 1.6751568 1.7743354 1.7913728 1.8938276 1.9257615 1.9993898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.94000 7562 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835408 -3.3826180 -3.3824165 -3.3814956 -3.3762806 -3.3760833 -2.0033248 -2.0032845 -2.0032117 -2.0031548 -2.0030544 -2.0030427 -2.0022877 -2.0022789 -2.0021945 -2.0021040 -1.4558894 -0.4328178 -0.3769835 -0.3530488 -0.2383915 -0.1988854 0.2141430 0.2485794 0.3255871 0.3315750 0.3352359 0.3402219 0.4090909 0.4282534 0.4452112 0.4477828 0.4517073 0.4735078 0.5739823 0.6209742 0.6451372 0.6733596 0.6958702 0.8268602 0.8623889 0.8870835 0.9343579 0.9827326 1.0465548 1.0770684 1.1127705 1.1327150 1.1520210 1.1852193 1.2175101 1.2206366 1.2348152 1.2606633 1.2919842 1.3017940 1.3162941 1.3819639 1.3910998 1.5021119 1.5363998 1.5710708 1.5781071 1.6615208 1.6802366 1.7749928 1.8171198 1.8909882 1.9295605 1.9971344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.572 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.94000 7563 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838551 -3.3826480 -3.3823861 -3.3811823 -3.3763113 -3.3760525 -2.0033300 -2.0032836 -2.0032119 -2.0031669 -2.0030557 -2.0030249 -2.0022861 -2.0022774 -2.0021964 -2.0021047 -1.4559009 -0.4304068 -0.3781704 -0.3549733 -0.2392086 -0.1974450 0.2175291 0.2465494 0.3230605 0.3308569 0.3375057 0.3402239 0.4044919 0.4269850 0.4465662 0.4506849 0.4555229 0.4757240 0.5699289 0.6223216 0.6361688 0.6689992 0.6945451 0.8413094 0.8537396 0.8910293 0.9372153 0.9757056 1.0538748 1.0862061 1.1115137 1.1287653 1.1658514 1.1839605 1.2173138 1.2264293 1.2388308 1.2568421 1.2813035 1.2953971 1.3309930 1.3761891 1.4025524 1.4755838 1.5304691 1.5544826 1.5776118 1.6701761 1.6962213 1.7820643 1.8364527 1.8931726 1.9228554 1.9805075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 653.749 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.539 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.60000 0.94000 7564 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841500 -3.3826774 -3.3823576 -3.3808911 -3.3763400 -3.3760241 -2.0033516 -2.0032846 -2.0032336 -2.0031618 -2.0030633 -2.0030238 -2.0023232 -2.0022866 -2.0022016 -2.0021122 -1.4559147 -0.4274216 -0.3794622 -0.3574265 -0.2396638 -0.1965104 0.2221751 0.2449625 0.3208622 0.3289254 0.3397129 0.3399010 0.4002289 0.4258410 0.4467212 0.4536615 0.4603895 0.4781260 0.5645180 0.6217640 0.6251935 0.6652584 0.6959394 0.8476290 0.8594657 0.8967864 0.9328980 0.9764539 1.0611506 1.0925978 1.1137051 1.1253396 1.1776114 1.1805025 1.2112738 1.2291400 1.2372761 1.2545473 1.2673089 1.2947446 1.3322513 1.3786140 1.4278444 1.4527771 1.5257057 1.5402652 1.5813501 1.6717955 1.7107677 1.7985001 1.8439680 1.8995413 1.9112580 1.9515464 1.9996157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.94000 7565 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844190 -3.3827035 -3.3823315 -3.3806244 -3.3763660 -3.3759980 -2.0033482 -2.0032807 -2.0032309 -2.0031554 -2.0030601 -2.0030073 -2.0023204 -2.0022787 -2.0022016 -2.0021095 -1.4559298 -0.4239153 -0.3807886 -0.3603850 -0.2398341 -0.1960094 0.2280189 0.2438356 0.3190474 0.3258776 0.3387753 0.3422607 0.3963740 0.4249584 0.4465173 0.4566043 0.4649869 0.4807009 0.5590580 0.6121336 0.6194044 0.6621998 0.7002124 0.8455047 0.8773146 0.9041526 0.9257751 0.9826990 1.0674632 1.0952968 1.1187828 1.1238770 1.1744781 1.1882829 1.2016742 1.2205620 1.2348880 1.2550388 1.2606241 1.2947521 1.3188526 1.3929870 1.4389725 1.4564643 1.5191340 1.5334917 1.5880057 1.6721351 1.7185578 1.8225767 1.8410149 1.8852307 1.9177499 1.9224275 1.9884720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.64000 0.94000 7566 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846598 -3.3827267 -3.3823090 -3.3803882 -3.3763893 -3.3759757 -2.0033539 -2.0032829 -2.0032335 -2.0031558 -2.0030659 -2.0030181 -2.0023251 -2.0022771 -2.0022163 -2.0021149 -1.4559451 -0.4199565 -0.3820787 -0.3638119 -0.2398007 -0.1958488 0.2349243 0.2431500 0.3176212 0.3218260 0.3373995 0.3445573 0.3929498 0.4244036 0.4460223 0.4594065 0.4687773 0.4834167 0.5545798 0.5998832 0.6134533 0.6596056 0.7070420 0.8429970 0.8942513 0.9129321 0.9235792 0.9905377 1.0719941 1.0962362 1.1201798 1.1261971 1.1694695 1.1823643 1.1976590 1.2079324 1.2307826 1.2574391 1.2606646 1.2943242 1.3053825 1.3880898 1.4528221 1.4796445 1.5159953 1.5330830 1.5966395 1.6716692 1.7213503 1.8275151 1.8505105 1.8688619 1.8855742 1.9360605 1.9764345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.730 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.66000 0.94000 7567 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827465 -3.3822896 -3.3801852 -3.3764096 -3.3759557 -2.0033429 -2.0032925 -2.0032304 -2.0031720 -2.0030929 -2.0030117 -2.0023084 -2.0023070 -2.0022307 -2.0021091 -1.4559598 -0.4156335 -0.3832654 -0.3676469 -0.2396412 -0.1959235 0.2421108 0.2434437 0.3159490 0.3175202 0.3357036 0.3466834 0.3900057 0.4242401 0.4451544 0.4619573 0.4715216 0.4862123 0.5518606 0.5883937 0.6055964 0.6573618 0.7158222 0.8370894 0.9071683 0.9215700 0.9341676 0.9981628 1.0747771 1.0952147 1.1198511 1.1259108 1.1631809 1.1663344 1.1945418 1.2016462 1.2280566 1.2604534 1.2638131 1.2932016 1.2963484 1.3717951 1.4748653 1.4915408 1.5265483 1.5408266 1.6067075 1.6711950 1.7215196 1.8121775 1.8438385 1.8538147 1.8868925 1.9442668 1.9637337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1248.717 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.68000 0.94000 7568 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850348 -3.3827628 -3.3822733 -3.3800192 -3.3764259 -3.3759401 -2.0033466 -2.0032935 -2.0032247 -2.0031760 -2.0031009 -2.0030033 -2.0023159 -2.0023046 -2.0022328 -2.0021072 -1.4559729 -0.4110650 -0.3842894 -0.3717961 -0.2394258 -0.1961300 0.2426019 0.2513742 0.3105416 0.3165034 0.3338306 0.3485475 0.3875865 0.4244927 0.4438400 0.4641472 0.4732103 0.4889633 0.5513245 0.5782915 0.5967464 0.6554602 0.7259654 0.8271849 0.9159934 0.9342966 0.9530940 1.0047592 1.0761524 1.0889394 1.1171279 1.1204470 1.1483449 1.1605616 1.1901301 1.1998351 1.2281363 1.2626834 1.2682201 1.2895088 1.2943482 1.3547330 1.4773631 1.5099202 1.5397485 1.5632539 1.6170559 1.6713189 1.7196558 1.7955114 1.8192386 1.8349308 1.9072412 1.9462877 1.9521297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.70000 0.94000 7569 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851643 -3.3827752 -3.3822610 -3.3798922 -3.3764384 -3.3759284 -2.0033534 -2.0032944 -2.0032398 -2.0031780 -2.0031076 -2.0030034 -2.0023157 -2.0023069 -2.0022349 -2.0021149 -1.4559835 -0.4064366 -0.3851010 -0.3760940 -0.2392119 -0.1963746 0.2426933 0.2602740 0.3038141 0.3163742 0.3319880 0.3500555 0.3857330 0.4251244 0.4421568 0.4658858 0.4740544 0.4914849 0.5530187 0.5700613 0.5877135 0.6539519 0.7369112 0.8150140 0.9223314 0.9523142 0.9745372 1.0100153 1.0709193 1.0804072 1.1012619 1.1170015 1.1463899 1.1525987 1.1912258 1.1959374 1.2298284 1.2629382 1.2731231 1.2892339 1.2935767 1.3388715 1.4741472 1.5195826 1.5631772 1.5883746 1.6255879 1.6730129 1.7162123 1.7805254 1.7966115 1.8162593 1.9168453 1.9432027 1.9441616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 1011.947 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.22000 0.72000 0.94000 7570 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852517 -3.3827833 -3.3822530 -3.3798060 -3.3764468 -3.3759204 -2.0033515 -2.0032984 -2.0032312 -2.0031798 -2.0031171 -2.0030003 -2.0023142 -2.0023126 -2.0022384 -2.0021169 -1.4559910 -0.4021156 -0.3856613 -0.3801889 -0.2390444 -0.1965820 0.2428181 0.2692784 0.2963742 0.3165272 0.3304525 0.3511196 0.3844782 0.4259663 0.4404263 0.4670967 0.4743852 0.4934837 0.5566059 0.5641763 0.5791900 0.6529034 0.7477959 0.8027269 0.9266438 0.9736047 0.9961119 1.0143879 1.0518644 1.0747365 1.0829690 1.1177978 1.1441430 1.1517507 1.1900464 1.1948308 1.2316309 1.2615147 1.2778289 1.2909172 1.2953461 1.3248682 1.4715470 1.5227396 1.5887448 1.6101706 1.6293971 1.6764051 1.7126032 1.7692244 1.7792703 1.7983625 1.9167949 1.9373152 1.9401756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1259.513 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.74000 0.94000 7571 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852959 -3.3827876 -3.3822488 -3.3797624 -3.3764504 -3.3759163 -2.0033473 -2.0032983 -2.0032277 -2.0031816 -2.0031167 -2.0029892 -2.0023450 -2.0023011 -2.0022393 -2.0021146 -1.4559948 -0.3990463 -0.3859418 -0.3831490 -0.2389530 -0.1966991 0.2429032 0.2776377 0.2888382 0.3167084 0.3295529 0.3516717 0.3838483 0.4266252 0.4392521 0.4677140 0.4744951 0.4946118 0.5608965 0.5612217 0.5722963 0.6523653 0.7561644 0.7935086 0.9288546 0.9944216 1.0105797 1.0212424 1.0339546 1.0527438 1.0820813 1.1193156 1.1393759 1.1554857 1.1865711 1.1963022 1.2329928 1.2600914 1.2812242 1.2899548 1.3027591 1.3128406 1.4702192 1.5238441 1.6063695 1.6247571 1.6280735 1.6779126 1.7112874 1.7630587 1.7691042 1.7864804 1.9146035 1.9342682 1.9375530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 895.947 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.48000 0.96000 7572 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826260 -3.3824068 -3.3823139 -3.3762156 -3.3761484 -2.0033198 -2.0032986 -2.0032088 -2.0031583 -2.0030419 -2.0030389 -2.0022956 -2.0022877 -2.0021816 -2.0021063 -1.4558945 -0.4361697 -0.3743880 -0.3505864 -0.2306157 -0.2099828 0.2119517 0.2597597 0.3247794 0.3261066 0.3366600 0.3374669 0.4208040 0.4284518 0.4402683 0.4403957 0.4524869 0.4665809 0.5646120 0.6253277 0.6586155 0.6675625 0.7210420 0.8161466 0.8904286 0.9152408 0.9162266 1.0016402 1.0306415 1.0560726 1.0880420 1.1167410 1.1376489 1.1475425 1.1915104 1.1985484 1.2237182 1.2714694 1.2941009 1.3008888 1.3091826 1.3992280 1.4388848 1.5511685 1.5813733 1.5899308 1.6349313 1.6637083 1.6764728 1.7085379 1.7914737 1.8748432 1.9146716 1.9686836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 735.513 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 0.96000 7573 MATRIX SIZE 680 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3827140 -3.3827131 -3.3823211 -3.3823198 -3.3761821 -3.3761816 -2.0033205 -2.0032955 -2.0032082 -2.0031594 -2.0030375 -2.0030297 -2.0022951 -2.0022883 -2.0021773 -2.0021038 -1.4558565 -0.4361498 -0.3745814 -0.3508061 -0.2330792 -0.2064664 0.2110748 0.2564390 0.3272955 0.3288254 0.3334350 0.3390473 0.4234180 0.4246888 0.4393614 0.4416571 0.4513634 0.4679424 0.5684827 0.6228869 0.6568999 0.6719993 0.7129756 0.8140705 0.8868137 0.8985949 0.9238577 1.0028368 1.0365130 1.0552314 1.0998915 1.1210401 1.1352023 1.1642537 1.1972376 1.2031353 1.2238483 1.2694413 1.2940562 1.3008413 1.3128579 1.3875808 1.4289963 1.5693585 1.5772742 1.5806279 1.6067304 1.6399379 1.6765362 1.7323393 1.7843732 1.8879605 1.9137579 1.9809616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.356 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 0.96000 7574 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830571 -3.3827445 -3.3822906 -3.3819785 -3.3762157 -3.3761480 -2.0033237 -2.0032936 -2.0032099 -2.0031653 -2.0030476 -2.0030393 -2.0022944 -2.0022883 -2.0021844 -2.0021083 -1.4558228 -0.4354628 -0.3750361 -0.3515770 -0.2350566 -0.2034220 0.2111311 0.2532133 0.3291376 0.3303083 0.3314836 0.3404028 0.4181748 0.4264195 0.4408479 0.4437049 0.4504575 0.4694781 0.5708656 0.6214544 0.6537255 0.6718554 0.7065254 0.8173675 0.8799574 0.8882449 0.9327545 0.9994363 1.0410957 1.0586597 1.1083478 1.1244128 1.1320437 1.1797651 1.2038424 1.2131475 1.2233628 1.2670517 1.2940031 1.3041908 1.3132917 1.3799247 1.4156301 1.5537045 1.5667631 1.5857504 1.6078425 1.6161915 1.6779083 1.7594247 1.7792136 1.8898341 1.9212425 1.9916335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 0.96000 7575 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833943 -3.3827772 -3.3822594 -3.3816428 -3.3762482 -3.3761162 -2.0033307 -2.0032994 -2.0032128 -2.0031744 -2.0030503 -2.0030466 -2.0022860 -2.0022828 -2.0022017 -2.0021106 -1.4557936 -0.4341198 -0.3757342 -0.3528910 -0.2365451 -0.2009147 0.2123117 0.2502402 0.3273181 0.3308416 0.3334195 0.3412981 0.4130913 0.4261397 0.4439549 0.4461480 0.4504552 0.4712063 0.5706455 0.6215346 0.6480999 0.6685492 0.7019329 0.8261729 0.8667023 0.8891282 0.9413681 0.9917101 1.0455083 1.0673109 1.1086257 1.1225656 1.1408463 1.1865672 1.2130119 1.2219322 1.2246147 1.2641053 1.2934288 1.3058722 1.3129509 1.3833366 1.3993145 1.5310598 1.5522931 1.5802049 1.5937682 1.6363463 1.6799483 1.7755926 1.7867632 1.8881457 1.9283881 1.9966419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 0.96000 7576 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837176 -3.3828091 -3.3822276 -3.3813212 -3.3762793 -3.3760845 -2.0033273 -2.0032926 -2.0032128 -2.0031708 -2.0030476 -2.0030301 -2.0022878 -2.0022801 -2.0021935 -2.0021026 -1.4557691 -0.4321437 -0.3766377 -0.3547374 -0.2375744 -0.1989686 0.2147392 0.2476371 0.3246930 0.3314682 0.3352478 0.3416846 0.4083049 0.4250718 0.4456349 0.4488152 0.4530796 0.4731411 0.5677106 0.6225301 0.6392306 0.6644706 0.6994501 0.8393401 0.8563907 0.8926600 0.9474975 0.9836629 1.0511675 1.0780297 1.1063349 1.1183367 1.1549476 1.1871752 1.2196908 1.2230409 1.2318273 1.2611525 1.2889301 1.2959802 1.3270597 1.3821801 1.3985620 1.5043525 1.5439182 1.5731542 1.5805328 1.6608488 1.6844484 1.7777298 1.8092196 1.8884730 1.9284977 1.9894824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.099 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.58000 0.96000 7577 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840231 -3.3828384 -3.3821983 -3.3810188 -3.3763086 -3.3760542 -2.0033419 -2.0032855 -2.0032147 -2.0031623 -2.0030507 -2.0030157 -2.0023153 -2.0022895 -2.0021973 -2.0021115 -1.4557492 -0.4295685 -0.3776934 -0.3571025 -0.2381995 -0.1975679 0.2184643 0.2454757 0.3223873 0.3305627 0.3374134 0.3415424 0.4038795 0.4238902 0.4456193 0.4515998 0.4577028 0.4752863 0.5629806 0.6227491 0.6276907 0.6608225 0.6994805 0.8496130 0.8559886 0.8978645 0.9466839 0.9816979 1.0573378 1.0875142 1.1059533 1.1147959 1.1688641 1.1846541 1.2154341 1.2288672 1.2333729 1.2589621 1.2741419 1.2952200 1.3368967 1.3740635 1.4211321 1.4791652 1.5387495 1.5557417 1.5832642 1.6721097 1.6971886 1.7862554 1.8244821 1.8939224 1.9189093 1.9674769 1.9975476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.60000 0.96000 7578 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843064 -3.3828658 -3.3821717 -3.3807385 -3.3763359 -3.3760273 -2.0033601 -2.0032923 -2.0032160 -2.0031660 -2.0030479 -2.0030120 -2.0023211 -2.0022852 -2.0021967 -2.0021099 -1.4557335 -0.4264402 -0.3788379 -0.3599645 -0.2384924 -0.1966605 0.2234648 0.2437863 0.3204465 0.3282692 0.3397470 0.3408960 0.3998600 0.4228476 0.4451649 0.4544020 0.4624913 0.4776300 0.5576856 0.6147469 0.6207199 0.6576351 0.7024093 0.8470229 0.8739447 0.9043057 0.9394734 0.9869227 1.0629206 1.0920552 1.1093030 1.1142780 1.1795997 1.1814940 1.2081730 1.2250637 1.2320409 1.2583091 1.2639899 1.2952909 1.3275139 1.3869924 1.4470600 1.4597517 1.5337673 1.5431725 1.5887345 1.6740041 1.7112197 1.8034430 1.8294680 1.9010467 1.9063066 1.9363470 1.9838567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 0.96000 7579 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845623 -3.3828909 -3.3821479 -3.3804868 -3.3763602 -3.3760033 -2.0033476 -2.0032958 -2.0032269 -2.0031568 -2.0030582 -2.0030018 -2.0023210 -2.0022799 -2.0022124 -2.0021068 -1.4557216 -0.4228174 -0.3800021 -0.3632917 -0.2385334 -0.1961672 0.2296499 0.2425639 0.3189038 0.3247665 0.3397671 0.3421057 0.3962706 0.4220535 0.4445087 0.4571260 0.4667244 0.4801621 0.5529120 0.6017458 0.6157544 0.6547711 0.7081822 0.8459833 0.8929928 0.9117326 0.9326618 0.9946538 1.0671508 1.0933262 1.1099695 1.1200268 1.1749121 1.1873136 1.1985555 1.2137623 1.2287233 1.2594969 1.2623585 1.2951528 1.3129539 1.3963140 1.4546916 1.4743137 1.5272987 1.5390513 1.5963092 1.6734140 1.7195059 1.8238962 1.8294731 1.8820822 1.9028180 1.9198555 1.9723506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.64000 0.96000 7580 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847858 -3.3829129 -3.3821268 -3.3802672 -3.3763822 -3.3759815 -2.0033445 -2.0032979 -2.0032297 -2.0031674 -2.0030665 -2.0030137 -2.0023165 -2.0023076 -2.0022183 -2.0021075 -1.4557130 -0.4187757 -0.3811185 -0.3670344 -0.2384049 -0.1959901 0.2368503 0.2417783 0.3177333 0.3202473 0.3382795 0.3443406 0.3931425 0.4215825 0.4435945 0.4596799 0.4700381 0.4828325 0.5495177 0.5894000 0.6085045 0.6521901 0.7162656 0.8435411 0.9106842 0.9209721 0.9319028 1.0023063 1.0699567 1.0935618 1.1110447 1.1226509 1.1705517 1.1750137 1.1978741 1.2020079 1.2262209 1.2624014 1.2645254 1.2950463 1.3009261 1.3865449 1.4733800 1.4905523 1.5312434 1.5404331 1.6054729 1.6720407 1.7235664 1.8145550 1.8524930 1.8643833 1.8727635 1.9310061 1.9615464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 968.856 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.18000 0.66000 0.96000 7581 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849736 -3.3829311 -3.3821090 -3.3800826 -3.3764007 -3.3759634 -2.0033398 -2.0032978 -2.0032277 -2.0031736 -2.0030717 -2.0030028 -2.0023174 -2.0023071 -2.0022201 -2.0021064 -1.4557070 -0.4144133 -0.3821245 -0.3711184 -0.2381838 -0.1960246 0.2412244 0.2449845 0.3144264 0.3173287 0.3365457 0.3463683 0.3905176 0.4214770 0.4423369 0.4619549 0.4722992 0.4855609 0.5480832 0.5782855 0.5999089 0.6499269 0.7259925 0.8372508 0.9216811 0.9338221 0.9425928 1.0088683 1.0719638 1.0918799 1.1105595 1.1190262 1.1566728 1.1676448 1.1918988 1.2001271 1.2266437 1.2653816 1.2687850 1.2924702 1.2953441 1.3699138 1.4858159 1.5046337 1.5401295 1.5576756 1.6154190 1.6706919 1.7246820 1.8009245 1.8363236 1.8453127 1.8860910 1.9360023 1.9519718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.68000 0.96000 7582 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851233 -3.3829456 -3.3820948 -3.3799357 -3.3764151 -3.3759492 -2.0033505 -2.0032972 -2.0032268 -2.0031746 -2.0030959 -2.0030028 -2.0023195 -2.0023087 -2.0022305 -2.0021068 -1.4557030 -0.4098723 -0.3829658 -0.3754223 -0.2379378 -0.1961708 0.2410450 0.2535342 0.3080928 0.3169923 0.3347482 0.3480869 0.3884293 0.4217333 0.4407500 0.4638506 0.4736018 0.4881996 0.5488038 0.5688675 0.5908688 0.6480521 0.7367341 0.8273883 0.9284387 0.9488167 0.9623274 1.0140042 1.0731489 1.0847021 1.1054796 1.1095659 1.1461485 1.1616741 1.1912213 1.1971460 1.2290538 1.2668652 1.2739314 1.2896164 1.2946989 1.3529314 1.4825525 1.5226604 1.5537496 1.5841475 1.6248021 1.6704640 1.7236096 1.7869260 1.8108446 1.8263594 1.9047783 1.9346848 1.9444905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 885.252 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 0.96000 7583 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852323 -3.3829558 -3.3820845 -3.3798289 -3.3764255 -3.3759398 -2.0033538 -2.0033006 -2.0032357 -2.0031786 -2.0031008 -2.0029834 -2.0023186 -2.0023081 -2.0022327 -2.0021113 -1.4557006 -0.4053968 -0.3835991 -0.3797168 -0.2377216 -0.1963422 0.2409887 0.2622601 0.3010847 0.3170134 0.3331226 0.3494022 0.3869108 0.4222673 0.4390350 0.4652800 0.4742160 0.4905051 0.5514634 0.5615962 0.5821490 0.6466463 0.7477555 0.8159586 0.9332727 0.9675408 0.9838953 1.0179557 1.0657524 1.0758226 1.0896023 1.1049105 1.1471495 1.1550211 1.1917791 1.1945778 1.2321287 1.2658770 1.2792525 1.2918232 1.2943281 1.3372657 1.4788375 1.5288290 1.5777596 1.6080032 1.6313946 1.6731970 1.7207597 1.7751207 1.7893153 1.8078751 1.9125445 1.9310269 1.9386833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.72000 0.96000 7584 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852981 -3.3829623 -3.3820782 -3.3797644 -3.3764313 -3.3759339 -2.0033531 -2.0033039 -2.0032260 -2.0031813 -2.0031056 -2.0029773 -2.0023472 -2.0023075 -2.0022350 -2.0021125 -1.4556993 -0.4015545 -0.3839980 -0.3834402 -0.2375755 -0.1964727 0.2409942 0.2703418 0.2941020 0.3171696 0.3319552 0.3502303 0.3859895 0.4228453 0.4376218 0.4661648 0.4744560 0.4921324 0.5552735 0.5569859 0.5746658 0.6457753 0.7575405 0.8055527 0.9362619 0.9875111 1.0042249 1.0224572 1.0464946 1.0615527 1.0809274 1.1051583 1.1499025 1.1514904 1.1876099 1.1966541 1.2344263 1.2639339 1.2841706 1.2917631 1.2996216 1.3236735 1.4764422 1.5307489 1.5996080 1.6246020 1.6330721 1.6794053 1.7169186 1.7671634 1.7738608 1.7927253 1.9127661 1.9282806 1.9343289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 964.733 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.26000 0.74000 0.96000 7585 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853210 -3.3829644 -3.3820767 -3.3797420 -3.3764329 -3.3759319 -2.0033477 -2.0033053 -2.0032266 -2.0031786 -2.0031079 -2.0029871 -2.0023511 -2.0023029 -2.0022350 -2.0021131 -1.4556989 -0.3998093 -0.3851588 -0.3841196 -0.2375241 -0.1965212 0.2410038 0.2746692 0.2901509 0.3172533 0.3315254 0.3505103 0.3856824 0.4231068 0.4370547 0.4664660 0.4745202 0.4927278 0.5552831 0.5578402 0.5709750 0.6454795 0.7620994 0.8007272 0.9372765 0.9989443 1.0154138 1.0268835 1.0379691 1.0438354 1.0806479 1.1054927 1.1481131 1.1534060 1.1857202 1.1975080 1.2352449 1.2629644 1.2869133 1.2902315 1.3057341 1.3153565 1.4756459 1.5312656 1.6093063 1.6308544 1.6318362 1.6833782 1.7146721 1.7645751 1.7678909 1.7865946 1.9119890 1.9272773 1.9325716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.46000 0.98000 7586 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828762 -3.3827827 -3.3822495 -3.3821577 -3.3762495 -3.3761149 -2.0033180 -2.0033008 -2.0032089 -2.0031570 -2.0030459 -2.0030364 -2.0022954 -2.0022863 -2.0021794 -2.0021085 -1.4559539 -0.4356227 -0.3744922 -0.3506732 -0.2277598 -0.2139610 0.2135523 0.2633637 0.3207905 0.3241804 0.3365553 0.3390545 0.4163056 0.4330453 0.4400538 0.4422605 0.4537219 0.4655253 0.5605468 0.6282169 0.6602258 0.6606624 0.7295904 0.8206965 0.8961073 0.9166097 0.9232111 0.9984314 1.0258648 1.0537338 1.0778406 1.1135315 1.1293468 1.1390399 1.1908021 1.1943507 1.2231188 1.2735543 1.2940223 1.3021540 1.3053739 1.4091202 1.4476651 1.5289257 1.5832320 1.6078878 1.6506754 1.6778740 1.6854352 1.7031842 1.7988155 1.8561556 1.9198466 1.9572012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.791 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.48000 0.98000 7587 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828695 -3.3825569 -3.3824768 -3.3821648 -3.3762155 -3.3761484 -2.0033200 -2.0032988 -2.0032086 -2.0031583 -2.0030414 -2.0030385 -2.0022956 -2.0022876 -2.0021815 -2.0021061 -1.4558769 -0.4360694 -0.3743438 -0.3508365 -0.2304616 -0.2100108 0.2119054 0.2595879 0.3243514 0.3266241 0.3349378 0.3393379 0.4203632 0.4277894 0.4406923 0.4410937 0.4522803 0.4665361 0.5640345 0.6253758 0.6585284 0.6655886 0.7213953 0.8176930 0.8920003 0.9034799 0.9280906 1.0016019 1.0332514 1.0529343 1.0885214 1.1179520 1.1260280 1.1576292 1.1927202 1.1982026 1.2236521 1.2717781 1.2941242 1.3018582 1.3089235 1.4001585 1.4372861 1.5513642 1.5793550 1.5930188 1.6353304 1.6603957 1.6806312 1.7081951 1.7909574 1.8719240 1.9170284 1.9690547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 713.720 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.50000 0.98000 7588 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3829019 -3.3829009 -3.3821342 -3.3821332 -3.3761821 -3.3761815 -2.0033211 -2.0032975 -2.0032106 -2.0031645 -2.0030360 -2.0030284 -2.0022954 -2.0022880 -2.0021784 -2.0021040 -1.4558038 -0.4358488 -0.3744515 -0.3515484 -0.2326930 -0.2064839 0.2110785 0.2558457 0.3267124 0.3297084 0.3318787 0.3409463 0.4222718 0.4229631 0.4409507 0.4429308 0.4508839 0.4677317 0.5666435 0.6232695 0.6556648 0.6661402 0.7145362 0.8192544 0.8862447 0.8913262 0.9375064 1.0015073 1.0416522 1.0513154 1.1004414 1.1174112 1.1232884 1.1762217 1.2003593 1.2035466 1.2236055 1.2697089 1.2942590 1.3042511 1.3111069 1.3908130 1.4240575 1.5680898 1.5785082 1.5846022 1.6076273 1.6370354 1.6821984 1.7306424 1.7844555 1.8801094 1.9205506 1.9809882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.52000 0.98000 7589 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832439 -3.3829353 -3.3821028 -3.3817929 -3.3762151 -3.3761484 -2.0033208 -2.0032990 -2.0032162 -2.0031659 -2.0030545 -2.0030376 -2.0022878 -2.0022838 -2.0021836 -2.0021093 -1.4557358 -0.4349668 -0.3748134 -0.3527967 -0.2344327 -0.2034676 0.2112998 0.2523097 0.3287788 0.3290103 0.3321657 0.3421975 0.4169725 0.4236206 0.4431468 0.4450940 0.4499874 0.4691326 0.5672602 0.6224706 0.6505286 0.6633844 0.7092948 0.8259645 0.8717535 0.8922104 0.9472629 0.9971040 1.0461375 1.0576469 1.1057290 1.1123349 1.1295408 1.1870143 1.2088750 1.2142523 1.2228521 1.2672867 1.2941343 1.3081168 1.3109400 1.3882113 1.4077512 1.5538029 1.5737329 1.5879220 1.6063264 1.6149932 1.6838287 1.7558204 1.7799503 1.8823662 1.9266707 1.9902583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.54000 0.98000 7590 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835749 -3.3829681 -3.3820706 -3.3814645 -3.3762469 -3.3761161 -2.0033296 -2.0032965 -2.0032092 -2.0031785 -2.0030427 -2.0030263 -2.0022855 -2.0022827 -2.0021753 -2.0021010 -1.4556735 -0.4334391 -0.3754069 -0.3545674 -0.2356931 -0.2010101 0.2127317 0.2491113 0.3263002 0.3306640 0.3337997 0.3429521 0.4120127 0.4230021 0.4450641 0.4474746 0.4511430 0.4707580 0.5653646 0.6228470 0.6419397 0.6596955 0.7059003 0.8371742 0.8601242 0.8955472 0.9558571 0.9900174 1.0495552 1.0694368 1.1032857 1.1081569 1.1427139 1.1894943 1.2193910 1.2213571 1.2238663 1.2647458 1.2936348 1.2985696 1.3231472 1.3898071 1.3971341 1.5326646 1.5592630 1.5850199 1.5927454 1.6360611 1.6854485 1.7779231 1.7804822 1.8836051 1.9303250 1.9919822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.56000 0.98000 7591 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838907 -3.3829988 -3.3820409 -3.3811517 -3.3762774 -3.3760858 -2.0033590 -2.0033029 -2.0032153 -2.0031751 -2.0030477 -2.0030238 -2.0022898 -2.0022798 -2.0021927 -2.0021051 -1.4556176 -0.4312932 -0.3761921 -0.3568458 -0.2365152 -0.1991206 0.2154655 0.2463418 0.3239372 0.3313355 0.3353491 0.3431688 0.4074365 0.4219211 0.4449318 0.4499920 0.4551570 0.4726150 0.5614106 0.6231755 0.6303351 0.6562616 0.7047197 0.8514520 0.8527094 0.9006112 0.9590623 0.9860325 1.0541907 1.0811281 1.1005978 1.1045164 1.1572677 1.1880896 1.2184895 1.2268447 1.2284261 1.2625792 1.2818375 1.2955945 1.3370379 1.3749438 1.4155770 1.5073903 1.5513688 1.5733925 1.5864216 1.6612037 1.6882890 1.7817880 1.7992046 1.8868726 1.9272037 1.9796400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2008.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.219 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.58000 0.98000 7592 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841861 -3.3830268 -3.3820130 -3.3808595 -3.3763049 -3.3760571 -2.0033579 -2.0032922 -2.0032119 -2.0031619 -2.0030300 -2.0030138 -2.0023214 -2.0022858 -2.0021843 -2.0021053 -1.4555684 -0.4285672 -0.3771137 -0.3596106 -0.2369617 -0.1977700 0.2195191 0.2440497 0.3219099 0.3301712 0.3374423 0.3428565 0.4032681 0.4208133 0.4441665 0.4525810 0.4599485 0.4746970 0.5564419 0.6171857 0.6218195 0.6530697 0.7062609 0.8486328 0.8687140 0.9069067 0.9533782 0.9902668 1.0590275 1.0876867 1.1014976 1.1047570 1.1709708 1.1852600 1.2130504 1.2276019 1.2289693 1.2620482 1.2691956 1.2958913 1.3354673 1.3793970 1.4399320 1.4842279 1.5469005 1.5569881 1.5905907 1.6742625 1.6984000 1.7913830 1.8114377 1.8942847 1.9159591 1.9540207 1.9814312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.60000 0.98000 7593 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844573 -3.3830536 -3.3819880 -3.3805938 -3.3763309 -3.3760319 -2.0033704 -2.0033006 -2.0032124 -2.0031672 -2.0030557 -2.0030121 -2.0023246 -2.0022861 -2.0022095 -2.0021077 -1.4555260 -0.4253124 -0.3781093 -0.3628337 -0.2371097 -0.1968968 0.2248372 0.2422487 0.3202545 0.3274713 0.3397674 0.3420423 0.3995368 0.4198544 0.4432520 0.4551388 0.4644817 0.4769903 0.5515195 0.6036989 0.6178049 0.6500380 0.7107655 0.8478199 0.8872463 0.9139256 0.9449798 0.9980105 1.0629132 1.0879597 1.1017822 1.1132265 1.1802404 1.1819653 1.2043029 1.2194474 1.2261447 1.2624322 1.2643967 1.2960351 1.3210042 1.3951672 1.4655534 1.4699353 1.5416289 1.5467528 1.5968178 1.6757005 1.7121774 1.8087960 1.8150208 1.8971717 1.9062110 1.9219612 1.9677941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.62000 0.98000 7594 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846967 -3.3830770 -3.3819652 -3.3803577 -3.3763542 -3.3760079 -2.0033515 -2.0032986 -2.0032048 -2.0031615 -2.0030501 -2.0029970 -2.0023185 -2.0022805 -2.0022115 -2.0021025 -1.4554903 -0.4215928 -0.3791121 -0.3664732 -0.2370416 -0.1964143 0.2312939 0.2409193 0.3189976 0.3235278 0.3407981 0.3420961 0.3962648 0.4191506 0.4421972 0.4576126 0.4683011 0.4794723 0.5475662 0.5906945 0.6112851 0.6471974 0.7179215 0.8475755 0.9068938 0.9211767 0.9395582 1.0056430 1.0658452 1.0870754 1.1044265 1.1193846 1.1759609 1.1824009 1.1978073 1.2070005 1.2237167 1.2645935 1.2657660 1.2963496 1.3072104 1.3980250 1.4729732 1.4889231 1.5382297 1.5452525 1.6049455 1.6740711 1.7218271 1.8110216 1.8329758 1.8777907 1.8891605 1.9170617 1.9577215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.64000 0.98000 7595 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849031 -3.3830975 -3.3819460 -3.3801547 -3.3763746 -3.3759877 -2.0033386 -2.0033010 -2.0032119 -2.0031729 -2.0030522 -2.0029905 -2.0022968 -2.0022912 -2.0022131 -2.0020899 -1.4554611 -0.4174921 -0.3800584 -0.3704685 -0.2368396 -0.1962232 0.2386685 0.2400278 0.3179860 0.3186722 0.3392709 0.3442586 0.3934698 0.4187491 0.4409119 0.4598925 0.4711413 0.4820827 0.5452689 0.5787463 0.6030782 0.6446241 0.7270702 0.8448998 0.9264698 0.9289109 0.9407140 1.0118990 1.0683277 1.0863208 1.1077330 1.1176558 1.1667502 1.1732858 1.1958701 1.1995579 1.2237458 1.2677526 1.2695425 1.2961360 1.2971734 1.3857176 1.4922032 1.4983140 1.5451987 1.5535653 1.6141011 1.6716487 1.7269775 1.8021864 1.8531488 1.8583843 1.8638946 1.9236512 1.9506311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1036.451 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.20000 0.66000 0.98000 7596 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850721 -3.3831142 -3.3819302 -3.3799894 -3.3763909 -3.3759718 -2.0033441 -2.0033036 -2.0032255 -2.0031741 -2.0030669 -2.0030003 -2.0023202 -2.0023087 -2.0022183 -2.0021060 -1.4554383 -0.4131227 -0.3808901 -0.3747289 -0.2365794 -0.1962202 0.2394111 0.2467720 0.3125349 0.3177506 0.3375892 0.3461678 0.3911850 0.4186801 0.4393648 0.4618726 0.4729759 0.4847106 0.5449899 0.5683036 0.5941342 0.6424136 0.7375114 0.8382627 0.9340745 0.9467327 0.9512968 1.0164378 1.0707121 1.0853794 1.1038498 1.1105455 1.1510636 1.1701053 1.1919040 1.1980939 1.2264317 1.2702604 1.2746665 1.2905708 1.2964211 1.3689406 1.4910937 1.5204295 1.5504117 1.5792316 1.6232429 1.6696418 1.7289878 1.7909088 1.8276512 1.8380609 1.8857099 1.9244504 1.9455064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.68000 0.98000 7597 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852022 -3.3831266 -3.3819180 -3.3798622 -3.3764033 -3.3759598 -2.0033554 -2.0033035 -2.0032223 -2.0031766 -2.0030902 -2.0029837 -2.0023226 -2.0023116 -2.0022285 -2.0021034 -1.4554214 -0.4086601 -0.3815588 -0.3790945 -0.2363248 -0.1963110 0.2390836 0.2550976 0.3059975 0.3176143 0.3359716 0.3477173 0.3894395 0.4189066 0.4376677 0.4634669 0.4739710 0.4871762 0.5466710 0.5598027 0.5852902 0.6406613 0.7485369 0.8286445 0.9391473 0.9628224 0.9715149 1.0196686 1.0716858 1.0795172 1.0942044 1.0986857 1.1454153 1.1648991 1.1932564 1.1944433 1.2303147 1.2700495 1.2802073 1.2908554 1.2961080 1.3523352 1.4863301 1.5337419 1.5671928 1.6052183 1.6310803 1.6701238 1.7284820 1.7801369 1.8026112 1.8184502 1.9024946 1.9226304 1.9397788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 848.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.70000 0.98000 7598 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852896 -3.3831350 -3.3819098 -3.3797763 -3.3764116 -3.3759522 -2.0033533 -2.0033070 -2.0032305 -2.0031789 -2.0030934 -2.0029688 -2.0023210 -2.0023089 -2.0022300 -2.0021079 -1.4554104 -0.4044528 -0.3832328 -0.3820229 -0.2361262 -0.1964179 0.2389222 0.2629761 0.2994044 0.3176799 0.3346596 0.3488132 0.3882602 0.4193007 0.4361176 0.4645826 0.4744170 0.4891796 0.5497695 0.5537027 0.5773890 0.6394459 0.7590633 0.8183397 0.9426772 0.9806273 0.9928929 1.0228307 1.0603207 1.0678109 1.0855917 1.0924364 1.1480211 1.1600926 1.1892378 1.1966137 1.2339370 1.2678014 1.2855699 1.2950111 1.2965920 1.3374611 1.4826186 1.5374933 1.5899473 1.6242160 1.6356219 1.6763840 1.7256844 1.7721509 1.7822518 1.8008369 1.9092425 1.9214865 1.9334701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.26000 0.72000 0.98000 7599 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3853336 -3.3831395 -3.3819055 -3.3797330 -3.3764151 -3.3759483 -2.0033482 -2.0033087 -2.0032246 -2.0031819 -2.0030931 -2.0029643 -2.0023513 -2.0022936 -2.0022314 -2.0021071 -1.4554049 -0.4014246 -0.3862219 -0.3822640 -0.2360181 -0.1964858 0.2388602 0.2686707 0.2943843 0.3177786 0.3339118 0.3493817 0.3876686 0.4196165 0.4351572 0.4651515 0.4745872 0.4903313 0.5504376 0.5528780 0.5719338 0.6388239 0.7665765 0.8107339 0.9444889 0.9950124 1.0120152 1.0289460 1.0425938 1.0495273 1.0831683 1.0927192 1.1512291 1.1572856 1.1857673 1.1984535 1.2361030 1.2657961 1.2898398 1.2936794 1.3032062 1.3263501 1.4806651 1.5386119 1.6061250 1.6325410 1.6361287 1.6869648 1.7209113 1.7682259 1.7698274 1.7893040 1.9102559 1.9217845 1.9287046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.027 Mflops Seclr4(Backtransform (CPU)) : 0.040 204.089 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.44000 1.00000 7600 MATRIX SIZE 683 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830302 -3.3829383 -3.3820940 -3.3820029 -3.3762833 -3.3760817 -2.0033196 -2.0033059 -2.0032087 -2.0031554 -2.0030673 -2.0030354 -2.0022945 -2.0022844 -2.0021781 -2.0021158 -1.4560513 -0.4346147 -0.3749203 -0.3508159 -0.2247052 -0.2183047 0.2158307 0.2673273 0.3160985 0.3224014 0.3353223 0.3414767 0.4118576 0.4376359 0.4401371 0.4446416 0.4551738 0.4648008 0.5572807 0.6314001 0.6536216 0.6616679 0.7381182 0.8256496 0.9020269 0.9162863 0.9306960 0.9936462 1.0204124 1.0499228 1.0699022 1.1104587 1.1207126 1.1310175 1.1893201 1.1946153 1.2221186 1.2751623 1.2938184 1.3020057 1.3035115 1.4119535 1.4569383 1.5143306 1.5795370 1.6255608 1.6442517 1.6791596 1.7055821 1.7271132 1.8069660 1.8372132 1.9253707 1.9469903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2631.844 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 726.026 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.46000 1.00000 7601 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830242 -3.3826339 -3.3823991 -3.3820097 -3.3762493 -3.3761149 -2.0033182 -2.0033008 -2.0032086 -2.0031570 -2.0030454 -2.0030359 -2.0022953 -2.0022862 -2.0021792 -2.0021082 -1.4559362 -0.4355226 -0.3744481 -0.3509251 -0.2276157 -0.2139702 0.2134825 0.2631175 0.3205839 0.3245596 0.3353383 0.3404257 0.4159960 0.4319565 0.4411845 0.4425566 0.4535182 0.4654358 0.5602577 0.6281595 0.6585362 0.6602751 0.7300862 0.8219308 0.8972783 0.9081291 0.9320934 0.9980668 1.0273705 1.0517700 1.0781208 1.1155031 1.1169976 1.1504482 1.1916996 1.1942398 1.2230535 1.2736938 1.2940931 1.3030022 1.3053303 1.4092886 1.4462269 1.5287018 1.5820644 1.6097859 1.6508603 1.6731942 1.6916709 1.7027840 1.7986769 1.8541547 1.9219012 1.9574451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 635.770 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.48000 1.00000 7602 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830572 -3.3827454 -3.3822898 -3.3819800 -3.3762158 -3.3761490 -2.0033207 -2.0033113 -2.0032211 -2.0031861 -2.0030510 -2.0030400 -2.0022995 -2.0022908 -2.0021855 -2.0021093 -1.4558241 -0.4357684 -0.3742156 -0.3515817 -0.2300811 -0.2100031 0.2118180 0.2588679 0.3238014 0.3276241 0.3330676 0.3415914 0.4191307 0.4261577 0.4418425 0.4428327 0.4517472 0.4662610 0.5628589 0.6254307 0.6571371 0.6602054 0.7230785 0.8219090 0.8924639 0.8953141 0.9413872 0.9999719 1.0368447 1.0494178 1.0899762 1.1096099 1.1194655 1.1712698 1.1955388 1.1984146 1.2232236 1.2719226 1.2940487 1.3044372 1.3081274 1.4013372 1.4326850 1.5507890 1.5767995 1.5982283 1.6361558 1.6552787 1.6892091 1.7066910 1.7910140 1.8658943 1.9227999 1.9691979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.240 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.50000 1.00000 7603 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830906 -3.3830906 -3.3819480 -3.3819466 -3.3761823 -3.3761819 -2.0033220 -2.0033108 -2.0032204 -2.0031849 -2.0030447 -2.0030281 -2.0022991 -2.0022915 -2.0021807 -2.0021061 -1.4557168 -0.4353510 -0.3742357 -0.3527677 -0.2320647 -0.2065052 0.2111004 0.2547655 0.3263112 0.3303947 0.3306687 0.3429917 0.4206632 0.4206782 0.4429465 0.4447156 0.4501934 0.4673134 0.5640366 0.6237946 0.6525440 0.6579966 0.7174263 0.8264559 0.8772971 0.8961029 0.9519674 0.9983656 1.0475397 1.0483739 1.1014701 1.1027500 1.1216155 1.1858933 1.2048117 1.2051895 1.2230701 1.2698890 1.2943963 1.3082125 1.3097984 1.3953828 1.4165735 1.5673496 1.5774810 1.5915636 1.6088933 1.6343266 1.6898910 1.7273040 1.7853861 1.8726049 1.9269594 1.9804681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.748 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.52000 1.00000 7604 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834278 -3.3831248 -3.3819151 -3.3816116 -3.3762145 -3.3761486 -2.0033235 -2.0033049 -2.0032104 -2.0031863 -2.0030381 -2.0030287 -2.0022849 -2.0022844 -2.0021807 -2.0021050 -1.4556158 -0.4342811 -0.3745021 -0.3544665 -0.2335620 -0.2035471 0.2115291 0.2509587 0.3278285 0.3286279 0.3328843 0.3440402 0.4155462 0.4207146 0.4447784 0.4467603 0.4499350 0.4686076 0.5630455 0.6234127 0.6441626 0.6549810 0.7133525 0.8354002 0.8646692 0.8992823 0.9623339 0.9932948 1.0484863 1.0612726 1.0968717 1.1041175 1.1303265 1.1910130 1.2153797 1.2156954 1.2222893 1.2677468 1.2948289 1.3023684 1.3199790 1.3982510 1.3983366 1.5546433 1.5805202 1.5916739 1.6040399 1.6157935 1.6906170 1.7502414 1.7823607 1.8765943 1.9306267 1.9877705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.779 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 723.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.54000 1.00000 7605 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837529 -3.3831566 -3.3818848 -3.3812900 -3.3762450 -3.3761171 -2.0033385 -2.0032948 -2.0032064 -2.0031733 -2.0030400 -2.0030242 -2.0022864 -2.0022827 -2.0021676 -2.0020987 -1.4555223 -0.4325785 -0.3749889 -0.3566612 -0.2345978 -0.2011620 0.2132345 0.2475564 0.3254844 0.3305788 0.3342237 0.3446000 0.4108302 0.4199116 0.4446715 0.4489502 0.4529090 0.4701524 0.5599093 0.6235220 0.6326503 0.6518956 0.7111780 0.8478935 0.8556749 0.9043583 0.9692461 0.9885866 1.0517410 1.0740159 1.0928571 1.1008931 1.1444294 1.1910903 1.2203496 1.2227664 1.2246349 1.2657939 1.2889860 1.2964581 1.3342099 1.3805599 1.4117614 1.5349466 1.5654302 1.5908951 1.5922743 1.6367692 1.6907944 1.7712903 1.7825234 1.8804707 1.9308226 1.9855671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.56000 1.00000 7606 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840591 -3.3831865 -3.3818562 -3.3809877 -3.3762745 -3.3760867 -2.0033815 -2.0032925 -2.0032151 -2.0031640 -2.0030244 -2.0030221 -2.0023217 -2.0022883 -2.0021646 -2.0021059 -1.4554373 -0.4302752 -0.3756535 -0.3593301 -0.2352225 -0.1993451 0.2162732 0.2446288 0.3234246 0.3311662 0.3355839 0.3446364 0.4065383 0.4188362 0.4435562 0.4512318 0.4574586 0.4719470 0.5553883 0.6194545 0.6226407 0.6487456 0.7114333 0.8507304 0.8630092 0.9107774 0.9657682 0.9924007 1.0558234 1.0809424 1.0958175 1.0979309 1.1590999 1.1888325 1.2164478 1.2249379 1.2284351 1.2648592 1.2759453 1.2966976 1.3414644 1.3739717 1.4331009 1.5113974 1.5580721 1.5744536 1.5933880 1.6625131 1.6916600 1.7869625 1.7879593 1.8860495 1.9255752 1.9686438 1.9849970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 915.827 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.58000 1.00000 7607 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843425 -3.3832139 -3.3818297 -3.3807077 -3.3763011 -3.3760607 -2.0033643 -2.0033044 -2.0032113 -2.0031627 -2.0030261 -2.0030102 -2.0023215 -2.0022867 -2.0022003 -2.0021075 -1.4553615 -0.4274139 -0.3764407 -0.3624473 -0.2355050 -0.1980553 0.2206271 0.2422078 0.3216904 0.3296648 0.3376549 0.3441569 0.4026946 0.4177900 0.4423117 0.4535523 0.4621223 0.4739765 0.5504733 0.6057169 0.6195042 0.6455803 0.7145967 0.8493597 0.8800136 0.9179936 0.9570839 1.0006479 1.0595057 1.0799698 1.0974608 1.1066272 1.1722403 1.1854806 1.2098332 1.2236997 1.2242432 1.2653576 1.2680192 1.2969805 1.3294682 1.3885938 1.4585913 1.4910022 1.5542600 1.5594045 1.5982082 1.6764695 1.6998217 1.7971130 1.7982081 1.8933107 1.9140115 1.9408312 1.9659870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.60000 1.00000 7608 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845991 -3.3832394 -3.3818061 -3.3804565 -3.3763255 -3.3760357 -2.0033547 -2.0033035 -2.0032080 -2.0031581 -2.0030439 -2.0029992 -2.0023195 -2.0022832 -2.0022078 -2.0021064 -1.4552955 -0.4240510 -0.3772885 -0.3659769 -0.2355260 -0.1972223 0.2262024 0.2402947 0.3203109 0.3265610 0.3399774 0.3432274 0.3993036 0.4169120 0.4410214 0.4558345 0.4663250 0.4762196 0.5460906 0.5922469 0.6138007 0.6425122 0.7206484 0.8499884 0.8984019 0.9254656 0.9494352 1.0082991 1.0624968 1.0782895 1.0999812 1.1159605 1.1806963 1.1808402 1.2006280 1.2132715 1.2214741 1.2670083 1.2673891 1.2975362 1.3142407 1.4016292 1.4817194 1.4836510 1.5496001 1.5523157 1.6047987 1.6768591 1.7143638 1.8013091 1.8142943 1.8909508 1.9073057 1.9089367 1.9536578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.62000 1.00000 7609 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848226 -3.3832615 -3.3817851 -3.3802380 -3.3763477 -3.3760133 -2.0033545 -2.0033058 -2.0031996 -2.0031733 -2.0030480 -2.0029929 -2.0023182 -2.0023081 -2.0022140 -2.0020994 -1.4552394 -0.4202568 -0.3781336 -0.3698688 -0.2353693 -0.1967547 0.2328277 0.2388541 0.3193075 0.3222215 0.3419478 0.3422512 0.3963768 0.4162844 0.4396216 0.4580239 0.4697041 0.4786348 0.5430035 0.5796376 0.6061286 0.6396570 0.7290524 0.8500237 0.9177712 0.9327604 0.9461409 1.0139402 1.0656558 1.0773548 1.1044149 1.1183397 1.1749064 1.1771922 1.1979497 1.2017736 1.2201737 1.2698190 1.2705012 1.2980365 1.3015560 1.3990753 1.4918595 1.4989624 1.5518935 1.5533106 1.6128001 1.6738826 1.7252882 1.7981729 1.8374569 1.8722785 1.8768403 1.9121345 1.9473496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.64000 1.00000 7610 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850110 -3.3832800 -3.3817676 -3.3800527 -3.3763656 -3.3759950 -2.0033413 -2.0033042 -2.0031958 -2.0031742 -2.0030531 -2.0029970 -2.0023228 -2.0023071 -2.0022145 -2.0020997 -1.4551936 -0.4161243 -0.3789160 -0.3740508 -0.2351156 -0.1965525 0.2378313 0.2402439 0.3168892 0.3186715 0.3404544 0.3443290 0.3939437 0.4159448 0.4380503 0.4600145 0.4721078 0.4811507 0.5417234 0.5683469 0.5974042 0.6371356 0.7390819 0.8469228 0.9363152 0.9410014 0.9494859 1.0173795 1.0692922 1.0773758 1.1080642 1.1104595 1.1592895 1.1759716 1.1945468 1.1984884 1.2222580 1.2730425 1.2754034 1.2928573 1.2985985 1.3853605 1.4991575 1.5143100 1.5534000 1.5744191 1.6212375 1.6705841 1.7315313 1.7912521 1.8463969 1.8516984 1.8630397 1.9136251 1.9449646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 771.788 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.66000 1.00000 7611 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851606 -3.3832947 -3.3817538 -3.3799057 -3.3763801 -3.3759807 -2.0033414 -2.0033065 -2.0032007 -2.0031739 -2.0030597 -2.0029681 -2.0023225 -2.0023081 -2.0022150 -2.0020945 -1.4551580 -0.4117859 -0.3795830 -0.3784079 -0.2348369 -0.1965163 0.2371505 0.2480687 0.3108612 0.3183602 0.3389307 0.3460962 0.3920177 0.4158883 0.4363492 0.4617061 0.4735751 0.4836325 0.5423702 0.5587857 0.5885225 0.6350542 0.7499976 0.8400724 0.9436770 0.9595623 0.9599872 1.0193963 1.0723830 1.0778729 1.0949530 1.1055496 1.1475800 1.1734238 1.1937430 1.1957136 1.2269898 1.2742923 1.2810555 1.2900279 1.2990118 1.3688669 1.4939655 1.5353149 1.5607602 1.6011577 1.6291788 1.6687979 1.7342891 1.7828669 1.8187752 1.8311044 1.8857511 1.9132633 1.9418339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.68000 1.00000 7612 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852701 -3.3833055 -3.3817436 -3.3797993 -3.3763905 -3.3759706 -2.0033544 -2.0033065 -2.0032007 -2.0031765 -2.0030811 -2.0029692 -2.0023248 -2.0023111 -2.0022253 -2.0020942 -1.4551326 -0.4074718 -0.3827255 -0.3800914 -0.2345934 -0.1965592 0.2367343 0.2556831 0.3046420 0.3182883 0.3375808 0.3474460 0.3906199 0.4160573 0.4347113 0.4629963 0.4743294 0.4858477 0.5446075 0.5513822 0.5803151 0.6334935 0.7609049 0.8309806 0.9477404 0.9739008 0.9813054 1.0213149 1.0711332 1.0721088 1.0822287 1.0953816 1.1460081 1.1692037 1.1911680 1.1963236 1.2314193 1.2715260 1.2862153 1.2942081 1.2994571 1.3530203 1.4888764 1.5437991 1.5794506 1.6234970 1.6350334 1.6723707 1.7340553 1.7758234 1.7944060 1.8112865 1.9008178 1.9135192 1.9356189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.70000 1.00000 7613 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3853361 -3.3833123 -3.3817382 -3.3797350 -3.3763965 -3.3759661 -2.0033545 -2.0033228 -2.0032346 -2.0031884 -2.0030882 -2.0029708 -2.0023570 -2.0022993 -2.0022305 -2.0021067 -1.4551174 -0.4037219 -0.3864733 -0.3804094 -0.2344291 -0.1966137 0.2365163 0.2619093 0.2993038 0.3183247 0.3366366 0.3482951 0.3897762 0.4162986 0.4334720 0.4637981 0.4746603 0.4874409 0.5466150 0.5474810 0.5738681 0.6325289 0.7701457 0.8223838 0.9501654 0.9878219 1.0024107 1.0254225 1.0526769 1.0591335 1.0820806 1.0900432 1.1490830 1.1657358 1.1866296 1.1988126 1.2348532 1.2683627 1.2899588 1.2997272 1.3005757 1.3399124 1.4854240 1.5460073 1.5984833 1.6340743 1.6375073 1.6852005 1.7305392 1.7719942 1.7757072 1.7951367 1.9071605 1.9157989 1.9280876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.28000 0.72000 1.00000 7614 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853571 -3.3833144 -3.3817345 -3.3797127 -3.3763978 -3.3759635 -2.0033415 -2.0033119 -2.0032199 -2.0031748 -2.0030760 -2.0029390 -2.0023503 -2.0022842 -2.0022235 -2.0021003 -1.4551123 -0.4019922 -0.3882010 -0.3805173 -0.2343711 -0.1966363 0.2364510 0.2645333 0.2969893 0.3183591 0.3362986 0.3485907 0.3894944 0.4164139 0.4330093 0.4640761 0.4747543 0.4880350 0.5449646 0.5489913 0.5711952 0.6322059 0.7741968 0.8184809 0.9509781 0.9938374 1.0164895 1.0312717 1.0388052 1.0480049 1.0824701 1.0894812 1.1509801 1.1649268 1.1849261 1.1998707 1.2365126 1.2672644 1.2915471 1.3001398 1.3047868 1.3339504 1.4842406 1.5466084 1.6067794 1.6365922 1.6375291 1.6952959 1.7261440 1.7684316 1.7719492 1.7881089 1.9085036 1.9189837 1.9232753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 676 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 676 128 allocate hpanel 0.7 MB dimensions 676 128 allocate spanelus 0.7 MB dimensions 676 128 allocate slen 0.7 MB dimensions 676 128 allocate x2 0.7 MB dimensions 676 128 allocate legendre 8.6 MB dimensions 676 13 128 allocate al,bl (row) 0.2 MB dimensions 676 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 676 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3432.398 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1817.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 735.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.566 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.48000 0.48000 0.48000 7615 MATRIX SIZE 676 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3856021 -3.3855822 -3.3795440 -3.3795230 -3.3761730 -3.3761690 -2.0033999 -2.0033828 -2.0031671 -2.0031669 -2.0028795 -2.0028735 -2.0024131 -2.0023558 -2.0021842 -2.0020568 -1.4513705 -0.4070438 -0.4067864 -0.3632230 -0.2129824 -0.1961856 0.1900058 0.1913400 0.3204609 0.3420147 0.3442403 0.3939774 0.4027615 0.4029777 0.4135560 0.4493599 0.4749509 0.4790720 0.4820851 0.4848179 0.5671668 0.5685517 0.8433482 0.8560195 0.8943006 0.9050044 1.0393175 1.0439375 1.0938631 1.1312109 1.1765139 1.1859979 1.1869637 1.1991205 1.2022385 1.2173414 1.2180025 1.2264079 1.3769215 1.3812904 1.3906978 1.4079317 1.5469878 1.5498371 1.6293721 1.6388104 1.6483760 1.6551731 1.7635946 1.7721458 1.7994608 1.8441047 1.8491735 1.9511527 1.9891751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2551.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 658.456 Mflops Seclr4(Backtransform (CPU)) : 0.010 794.983 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 0.50000 0.50000 0.48000 7616 MATRIX SIZE 674 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3856047 -3.3856044 -3.3795216 -3.3795207 -3.3761708 -3.3761708 -2.0033835 -2.0033829 -2.0031671 -2.0031670 -2.0028792 -2.0028727 -2.0024047 -2.0023445 -2.0021814 -2.0020530 -1.4513342 -0.4069982 -0.4069639 -0.3631301 -0.2130809 -0.1958522 0.1894611 0.1910532 0.3204130 0.3419199 0.3443212 0.3941061 0.4027334 0.4034124 0.4134785 0.4519729 0.4781936 0.4791258 0.4791318 0.4801286 0.5671404 0.5677165 0.8435200 0.8590624 0.8943346 0.9003248 1.0461321 1.0488179 1.0916864 1.1266755 1.1772464 1.1859310 1.1875896 1.1985699 1.2023280 1.2173919 1.2176396 1.2248358 1.3767799 1.3908732 1.3909732 1.3997933 1.5581952 1.5592444 1.6225101 1.6378630 1.6428028 1.6572312 1.7619433 1.7643895 1.8044030 1.8370286 1.8487970 1.9632893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 778.672 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.535 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.48000 7617 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849966 -3.3849966 -3.3799924 -3.3799924 -3.3767346 -3.3756560 -2.0032784 -2.0032489 -2.0032489 -2.0031549 -2.0031495 -2.0031495 -2.0023273 -2.0022831 -2.0022228 -2.0021922 -1.4607879 -0.4117382 -0.3577272 -0.3577272 -0.2913285 -0.1932665 0.2140220 0.2883901 0.3073357 0.3073357 0.3516596 0.3821104 0.3821104 0.4532539 0.4644318 0.4968791 0.5237790 0.5237790 0.5407236 0.6248566 0.6322970 0.7151248 0.7151248 0.8005743 0.8847181 0.8940347 0.9663961 0.9704728 0.9704728 0.9773320 1.0610060 1.0928430 1.0928430 1.1677615 1.1858686 1.1870604 1.1870604 1.2387849 1.2605327 1.2605327 1.3305354 1.3905973 1.4670795 1.4670795 1.5569719 1.5885730 1.6011758 1.6112191 1.6112191 1.7030205 1.7715507 1.8636742 1.8636742 1.9209695 1.9458533 1.9458533 1.9819495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 674 allocate HS 3.5 MB allocate Z 5.1 MB allocate spanel 0.7 MB dimensions 674 128 allocate hpanel 0.7 MB dimensions 674 128 allocate spanelus 0.7 MB dimensions 674 128 allocate slen 0.7 MB dimensions 674 128 allocate x2 0.7 MB dimensions 674 128 allocate legendre 8.6 MB dimensions 674 13 128 allocate al,bl (row) 0.2 MB dimensions 674 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 674 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2551.517 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1913.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 816.485 Mflops Seclr4(Backtransform (CPU)) : 0.010 806.340 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.50000 0.48000 0.50000 7618 MATRIX SIZE 674 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3855985 -3.3855982 -3.3795274 -3.3795265 -3.3761709 -3.3761709 -2.0033827 -2.0033827 -2.0031670 -2.0031669 -2.0028793 -2.0028728 -2.0024044 -2.0023441 -2.0021813 -2.0020529 -1.4513524 -0.4071156 -0.4067805 -0.3631767 -0.2130238 -0.1960286 0.1904157 0.1905230 0.3204406 0.3429900 0.3432533 0.3940399 0.4028050 0.4031291 0.4135196 0.4506770 0.4767424 0.4776421 0.4818162 0.4825001 0.5676035 0.5676999 0.8442893 0.8565634 0.8977612 0.8992155 1.0436325 1.0454324 1.0932882 1.1288283 1.1766563 1.1865518 1.1870037 1.2001280 1.2006584 1.2174889 1.2178753 1.2257371 1.3771664 1.3833366 1.3962795 1.4007641 1.5515423 1.5551271 1.6265738 1.6421244 1.6431518 1.6549877 1.7634933 1.7675649 1.8018968 1.8432857 1.8460866 1.9572711 1.9922756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.232 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.50000 7619 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849919 -3.3849915 -3.3799969 -3.3799962 -3.3767328 -3.3756569 -2.0032501 -2.0032458 -2.0032201 -2.0031401 -2.0031373 -2.0031334 -2.0022934 -2.0022524 -2.0022231 -2.0021618 -1.4607681 -0.4121859 -0.3582114 -0.3576982 -0.2892696 -0.1945904 0.2155322 0.2875334 0.3070999 0.3071526 0.3518186 0.3818204 0.3822200 0.4530176 0.4654855 0.4967599 0.5232105 0.5235134 0.5418311 0.6199172 0.6332214 0.7140112 0.7142247 0.8014940 0.8863361 0.8952418 0.9663241 0.9690389 0.9734971 0.9819210 1.0580311 1.0901389 1.0904207 1.1678806 1.1835055 1.1879035 1.1892311 1.2410104 1.2618490 1.2619156 1.3333917 1.3877212 1.4686958 1.4695932 1.5567039 1.5916368 1.6042122 1.6136415 1.6150370 1.7086090 1.7681083 1.8536025 1.8562113 1.9135939 1.9381651 1.9392062 1.9840934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.059 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.52000 7620 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849779 -3.3849764 -3.3800119 -3.3800107 -3.3767294 -3.3756598 -2.0032512 -2.0032465 -2.0032101 -2.0031358 -2.0031332 -2.0031149 -2.0022722 -2.0022453 -2.0022007 -2.0021622 -1.4607104 -0.4123779 -0.3596119 -0.3576147 -0.2865456 -0.1959375 0.2175163 0.2862961 0.3069199 0.3071794 0.3522745 0.3804424 0.3820304 0.4529016 0.4667539 0.4963494 0.5210138 0.5218310 0.5447030 0.6150205 0.6344968 0.7122461 0.7130593 0.8043049 0.8891188 0.8940134 0.9590081 0.9700709 0.9801783 0.9883368 1.0562918 1.0880097 1.0892538 1.1678609 1.1803842 1.1892189 1.1918262 1.2429132 1.2632699 1.2637039 1.3362027 1.3858640 1.4650560 1.4684785 1.5560397 1.5992830 1.6081007 1.6177351 1.6221887 1.7155028 1.7656614 1.8401290 1.8487084 1.9072871 1.9296624 1.9333996 1.9916219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.040 222.287 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.52000 7621 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849748 -3.3800134 -3.3799897 -3.3767321 -3.3756578 -2.0032573 -2.0032488 -2.0032280 -2.0031381 -2.0031365 -2.0031104 -2.0022764 -2.0022425 -2.0021997 -2.0021618 -1.4607483 -0.4126214 -0.3584123 -0.3579383 -0.2872084 -0.1959373 0.2170447 0.2866494 0.3069165 0.3069532 0.3519719 0.3814417 0.3823975 0.4527931 0.4665864 0.4966250 0.5221683 0.5238120 0.5428088 0.6150931 0.6341350 0.7130287 0.7132208 0.8023260 0.8880476 0.8963407 0.9661701 0.9715831 0.9716015 0.9872718 1.0551509 1.0865695 1.0890596 1.1678985 1.1829980 1.1874684 1.1909044 1.2427943 1.2624653 1.2637699 1.3360025 1.3853153 1.4661709 1.4766752 1.5563789 1.5927879 1.6076742 1.6146548 1.6202147 1.7139371 1.7652665 1.8435276 1.8493434 1.9065001 1.9292918 1.9340715 1.9854248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.54000 7622 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849535 -3.3849512 -3.3800387 -3.3800346 -3.3767236 -3.3756647 -2.0032522 -2.0032362 -2.0032101 -2.0031347 -2.0031327 -2.0030805 -2.0022607 -2.0022349 -2.0021883 -2.0021620 -1.4606157 -0.4123081 -0.3618185 -0.3574770 -0.2832989 -0.1972630 0.2199164 0.2846522 0.3068099 0.3074809 0.3530213 0.3779979 0.3815371 0.4528634 0.4682252 0.4956472 0.5179692 0.5189325 0.5485654 0.6100836 0.6362777 0.7101103 0.7117166 0.8085633 0.8856138 0.8986883 0.9510155 0.9684291 0.9896776 0.9934219 1.0568189 1.0870146 1.0898800 1.1681186 1.1767480 1.1907993 1.1939859 1.2442731 1.2647309 1.2656558 1.3390305 1.3850284 1.4578935 1.4641979 1.5542510 1.6097430 1.6103376 1.6247512 1.6319739 1.7223598 1.7651094 1.8269738 1.8419639 1.9021293 1.9211363 1.9282427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 639.433 Mflops Seclr4(Backtransform (CPU)) : 0.040 220.380 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.02000 0.96000 0.54000 7623 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849482 -3.3800403 -3.3799924 -3.3767279 -3.3756608 -2.0032527 -2.0032391 -2.0032302 -2.0031361 -2.0031249 -2.0030999 -2.0022761 -2.0022436 -2.0021926 -2.0021677 -1.4606906 -0.4127969 -0.3596855 -0.3579542 -0.2845137 -0.1972885 0.2190152 0.2853765 0.3067755 0.3070040 0.3524198 0.3800220 0.3822315 0.4527008 0.4678935 0.4962087 0.5197829 0.5225576 0.5453933 0.6104127 0.6353563 0.7113698 0.7120271 0.8049655 0.8912023 0.8948444 0.9597158 0.9712534 0.9767545 0.9950489 1.0534698 1.0844728 1.0885391 1.1680102 1.1808802 1.1887274 1.1926345 1.2445416 1.2634213 1.2654763 1.3384838 1.3840199 1.4598419 1.4792182 1.5556194 1.5965038 1.6120847 1.6177706 1.6289844 1.7209548 1.7638729 1.8306852 1.8424951 1.9006126 1.9198401 1.9297476 1.9918683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.56000 7624 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849228 -3.3849164 -3.3800751 -3.3800683 -3.3767159 -3.3756726 -2.0032625 -2.0032398 -2.0032050 -2.0031481 -2.0031329 -2.0030889 -2.0022649 -2.0022410 -2.0021971 -2.0021653 -1.4604854 -0.4119740 -0.3647020 -0.3572883 -0.2796834 -0.1985225 0.2226633 0.2825923 0.3067835 0.3080788 0.3540511 0.3745470 0.3807301 0.4528112 0.4698603 0.4946759 0.5145152 0.5151604 0.5529421 0.6050783 0.6385466 0.7079592 0.7102771 0.8137446 0.8786874 0.9070950 0.9427892 0.9638645 0.9960295 1.0009005 1.0604019 1.0881269 1.0921560 1.1689974 1.1728130 1.1918452 1.1952364 1.2453901 1.2660565 1.2668571 1.3418823 1.3850571 1.4486359 1.4577278 1.5515457 1.6089286 1.6229964 1.6321019 1.6441061 1.7252761 1.7681788 1.8185159 1.8367051 1.8978582 1.9129774 1.9243311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.56000 7625 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849838 -3.3849116 -3.3800776 -3.3800060 -3.3767224 -3.3756663 -2.0032591 -2.0032393 -2.0032153 -2.0031393 -2.0031259 -2.0030988 -2.0022746 -2.0022486 -2.0022019 -2.0021685 -1.4605959 -0.4127069 -0.3618459 -0.3578282 -0.2813222 -0.1985980 0.2213859 0.2836984 0.3066847 0.3073586 0.3531537 0.3775651 0.3817153 0.4526890 0.4693868 0.4955125 0.5166497 0.5199143 0.5490059 0.6057743 0.6370427 0.7092113 0.7108085 0.8089950 0.8873489 0.9000463 0.9514271 0.9684716 0.9846914 1.0020035 1.0541079 1.0842863 1.0895260 1.1683786 1.1776859 1.1901303 1.1938742 1.2457715 1.2642732 1.2671957 1.3409156 1.3837402 1.4513533 1.4769559 1.5536931 1.6029744 1.6132585 1.6252001 1.6399145 1.7275018 1.7647574 1.8187575 1.8363129 1.8957578 1.9103006 1.9259922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.840 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.56000 7626 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850056 -3.3849086 -3.3800793 -3.3799840 -3.3767252 -3.3756636 -2.0032640 -2.0032387 -2.0032115 -2.0031356 -2.0031298 -2.0031020 -2.0022706 -2.0022610 -2.0021964 -2.0021630 -1.4606330 -0.4129530 -0.3603043 -0.3585731 -0.2818902 -0.1986231 0.2209576 0.2840775 0.3068364 0.3069292 0.3528511 0.3785119 0.3821311 0.4526485 0.4692085 0.4957989 0.5173083 0.5220237 0.5472277 0.6060477 0.6364300 0.7101224 0.7106277 0.8072426 0.8918981 0.8963870 0.9577863 0.9709701 0.9748511 1.0042641 1.0513211 1.0829556 1.0890187 1.1681805 1.1808530 1.1876236 1.1937090 1.2461025 1.2635305 1.2677192 1.3405494 1.3832692 1.4511149 1.4873980 1.5545927 1.5940872 1.6166508 1.6183811 1.6402085 1.7282194 1.7641401 1.8188056 1.8366462 1.8952693 1.9088959 1.9278789 1.9965814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.58000 7627 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848815 -3.3848717 -3.3801214 -3.3801115 -3.3767063 -3.3756815 -2.0032807 -2.0032538 -2.0032021 -2.0031525 -2.0031355 -2.0030901 -2.0023092 -2.0022557 -2.0021999 -2.0021702 -1.4603215 -0.4113762 -0.3681356 -0.3570507 -0.2758467 -0.1996716 0.2256780 0.2801712 0.3068537 0.3089776 0.3553501 0.3701893 0.3796127 0.4526794 0.4715645 0.4934316 0.5108530 0.5109429 0.5576237 0.6000819 0.6411224 0.7061708 0.7088118 0.8193006 0.8710228 0.9162499 0.9345463 0.9577483 0.9954793 1.0132045 1.0669741 1.0920281 1.0961736 1.1687526 1.1705278 1.1925219 1.1964325 1.2464642 1.2674579 1.2675353 1.3448072 1.3858598 1.4385501 1.4501884 1.5479944 1.6061954 1.6354650 1.6376562 1.6581475 1.7210742 1.7770428 1.8177967 1.8340854 1.8951419 1.9065406 1.9216869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.58000 7628 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849621 -3.3848667 -3.3801244 -3.3800291 -3.3767147 -3.3756733 -2.0032672 -2.0032463 -2.0032089 -2.0031456 -2.0031261 -2.0031018 -2.0022864 -2.0022626 -2.0022054 -2.0021691 -1.4604657 -0.4123488 -0.3646931 -0.3576397 -0.2777829 -0.1998201 0.2240890 0.2816214 0.3066740 0.3080230 0.3541714 0.3741153 0.3808754 0.4526843 0.4710200 0.4945464 0.5130820 0.5163612 0.5532001 0.6011257 0.6391881 0.7069896 0.7095485 0.8139075 0.8804755 0.9086148 0.9428704 0.9628389 0.9923521 1.0080571 1.0580185 1.0865852 1.0922801 1.1694070 1.1741324 1.1914718 1.1950357 1.2467895 1.2650032 1.2687185 1.3434501 1.3843486 1.4418397 1.4712693 1.5507115 1.6071669 1.6164320 1.6340854 1.6520469 1.7293529 1.7699016 1.8119433 1.8321265 1.8922253 1.9018452 1.9232835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.58000 7629 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850054 -3.3848610 -3.3801277 -3.3799850 -3.3767195 -3.3756697 -2.0032654 -2.0032512 -2.0032018 -2.0031429 -2.0031258 -2.0030957 -2.0022809 -2.0022557 -2.0022066 -2.0021711 -1.4605384 -0.4128407 -0.3621154 -0.3587308 -0.2788033 -0.1998950 0.2232861 0.2823828 0.3067822 0.3073178 0.3535685 0.3760300 0.3816369 0.4526766 0.4706798 0.4951211 0.5142268 0.5199694 0.5500679 0.6018010 0.6378792 0.7079646 0.7096899 0.8107395 0.8872853 0.9032122 0.9505925 0.9679183 0.9798632 1.0120349 1.0511168 1.0842313 1.0907869 1.1690181 1.1790931 1.1884515 1.1940097 1.2472328 1.2638373 1.2697978 1.3424754 1.3835758 1.4412869 1.4902345 1.5526144 1.5954350 1.6156526 1.6247208 1.6528046 1.7349705 1.7668446 1.8086303 1.8315963 1.8908676 1.8982647 1.9268642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.60000 7630 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848305 -3.3848172 -3.3801790 -3.3801646 -3.3766950 -3.3756922 -2.0033014 -2.0032545 -2.0032166 -2.0031887 -2.0031374 -2.0030897 -2.0023089 -2.0022839 -2.0022230 -2.0021751 -1.4601265 -0.4105200 -0.3720028 -0.3567684 -0.2719239 -0.2006678 0.2288645 0.2774375 0.3070336 0.3101478 0.3569095 0.3650643 0.3781987 0.4523774 0.4731609 0.4918999 0.5067369 0.5070769 0.5624863 0.5952271 0.6437007 0.7050900 0.7073859 0.8245528 0.8636636 0.9218603 0.9264473 0.9547873 0.9917678 1.0261918 1.0755867 1.0985222 1.1020226 1.1642954 1.1725751 1.1927368 1.1966521 1.2472103 1.2670713 1.2684886 1.3476384 1.3871730 1.4282225 1.4421109 1.5437064 1.6012947 1.6392887 1.6461733 1.6734971 1.7118561 1.7896629 1.8246247 1.8351547 1.8939516 1.9023509 1.9202131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.60000 7631 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849316 -3.3848114 -3.3801807 -3.3800621 -3.3767049 -3.3756828 -2.0032711 -2.0032465 -2.0032047 -2.0031561 -2.0031301 -2.0030885 -2.0022845 -2.0022659 -2.0022104 -2.0021668 -1.4603019 -0.4117237 -0.3680974 -0.3573989 -0.2740412 -0.2009101 0.2270441 0.2791927 0.3067569 0.3089828 0.3554617 0.3697647 0.3797247 0.4525891 0.4726828 0.4933083 0.5092629 0.5123917 0.5577393 0.5965043 0.6416174 0.7051071 0.7082912 0.8191558 0.8729784 0.9175370 0.9346409 0.9558972 0.9955992 1.0159649 1.0651310 1.0917123 1.0967949 1.1698481 1.1715214 1.1923651 1.1959463 1.2476350 1.2655801 1.2699082 1.3460891 1.3857027 1.4320985 1.4634686 1.5467502 1.6049431 1.6233977 1.6429413 1.6646168 1.7239153 1.7802138 1.8127024 1.8314113 1.8902373 1.8953420 1.9214749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.60000 7632 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849956 -3.3848046 -3.3801859 -3.3799970 -3.3767119 -3.3756768 -2.0032744 -2.0032559 -2.0032088 -2.0031474 -2.0031264 -2.0031026 -2.0023034 -2.0022671 -2.0022123 -2.0021794 -1.4604083 -0.4124575 -0.3648195 -0.3586162 -0.2753949 -0.2010577 0.2259331 0.2803172 0.3067816 0.3080354 0.3545617 0.3726034 0.3807843 0.4527256 0.4722410 0.4941615 0.5107608 0.5168006 0.5536351 0.5975918 0.6397046 0.7057017 0.7088045 0.8149509 0.8812391 0.9119341 0.9419733 0.9614749 0.9879630 1.0167163 1.0544626 1.0883795 1.0940820 1.1702233 1.1759465 1.1896967 1.1945064 1.2480495 1.2636305 1.2713361 1.3444360 1.3847289 1.4311904 1.4878260 1.5490027 1.6001045 1.6131340 1.6321766 1.6652617 1.7367179 1.7729555 1.8043541 1.8289792 1.8879182 1.8885175 1.9264324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1605.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 642.197 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.06000 0.94000 0.60000 7633 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850171 -3.3848027 -3.3801876 -3.3799748 -3.3767144 -3.3756749 -2.0032675 -2.0032612 -2.0031981 -2.0031479 -2.0031306 -2.0030924 -2.0022828 -2.0022545 -2.0021993 -2.0021684 -1.4604440 -0.4127040 -0.3631125 -0.3596184 -0.2758611 -0.2011071 0.2255603 0.2807046 0.3069596 0.3075377 0.3542610 0.3735410 0.3811750 0.4527742 0.4720685 0.4944582 0.5112741 0.5186052 0.5519063 0.5980248 0.6389361 0.7060159 0.7089738 0.8134146 0.8847378 0.9093344 0.9447855 0.9694439 0.9771337 1.0206436 1.0489844 1.0875088 1.0932234 1.1699927 1.1795188 1.1877524 1.1940849 1.2483379 1.2633458 1.2716695 1.3438119 1.3844464 1.4309310 1.4993341 1.5499894 1.5909016 1.6178661 1.6239536 1.6662594 1.7425591 1.7697894 1.8015805 1.8277693 1.8866163 1.8872990 1.9285319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 791.890 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.62000 7634 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847712 -3.3847526 -3.3802446 -3.3802260 -3.3766810 -3.3757067 -2.0033032 -2.0032539 -2.0032108 -2.0031923 -2.0031393 -2.0030872 -2.0023097 -2.0022856 -2.0022501 -2.0021742 -1.4599033 -0.4094153 -0.3761966 -0.3564444 -0.2680358 -0.2014681 0.2321183 0.2744511 0.3073271 0.3115511 0.3587310 0.3593501 0.3765026 0.4518387 0.4743924 0.4901213 0.5030169 0.5032226 0.5674351 0.5906997 0.6459241 0.7049735 0.7060590 0.8284310 0.8579185 0.9180036 0.9186598 0.9616315 0.9854801 1.0395543 1.0850469 1.1073989 1.1100140 1.1606156 1.1751203 1.1923841 1.1964950 1.2481474 1.2663921 1.2701323 1.3500548 1.3891957 1.4182899 1.4343551 1.5386852 1.5947435 1.6354066 1.6540407 1.6906589 1.7040231 1.8030838 1.8368755 1.8407960 1.8944679 1.9030749 1.9203393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.62000 7635 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848910 -3.3847478 -3.3802464 -3.3801055 -3.3766936 -3.3756951 -2.0032976 -2.0032521 -2.0032078 -2.0031847 -2.0031305 -2.0030884 -2.0023098 -2.0022751 -2.0022431 -2.0021740 -1.4601070 -0.4108369 -0.3719425 -0.3571115 -0.2702321 -0.2018236 0.2301575 0.2764720 0.3069473 0.3102036 0.3570097 0.3646481 0.3782759 0.4523161 0.4741770 0.4917945 0.5053909 0.5083914 0.5624708 0.5920384 0.6440263 0.7039080 0.7070920 0.8240751 0.8658097 0.9204042 0.9285618 0.9529014 0.9932180 1.0269341 1.0743773 1.0996128 1.1028975 1.1660523 1.1735440 1.1924455 1.1962437 1.2481759 1.2652851 1.2708538 1.3486708 1.3875846 1.4225868 1.4545424 1.5417868 1.5998782 1.6274512 1.6508534 1.6777621 1.7151869 1.7927659 1.8196317 1.8358083 1.8897511 1.8917395 1.9209581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.62000 7636 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3847386 -3.3802532 -3.3800182 -3.3767020 -3.3756857 -2.0032724 -2.0032495 -2.0031950 -2.0031707 -2.0031263 -2.0031016 -2.0022866 -2.0022718 -2.0022221 -2.0021694 -1.4602447 -0.4118052 -0.3681362 -0.3583951 -0.2718056 -0.2020653 0.2288201 0.2779258 0.3068711 0.3090416 0.3558268 0.3683103 0.3796035 0.4526887 0.4737689 0.4929426 0.5070915 0.5130638 0.5576789 0.5934311 0.6417361 0.7038022 0.7079283 0.8192918 0.8748161 0.9198431 0.9349221 0.9535814 0.9950828 1.0193849 1.0616403 1.0954468 1.0990635 1.1715426 1.1730145 1.1910804 1.1950634 1.2487930 1.2634059 1.2725840 1.3464849 1.3865412 1.4215376 1.4815996 1.5441945 1.6033870 1.6117038 1.6404921 1.6769684 1.7311928 1.7823731 1.8077182 1.8311063 1.8812268 1.8869230 1.9266129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.62000 7637 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3847340 -3.3802568 -3.3799742 -3.3767065 -3.3756815 -2.0032712 -2.0032538 -2.0031970 -2.0031511 -2.0031267 -2.0031003 -2.0022889 -2.0022671 -2.0022090 -2.0021697 -1.4603141 -0.4122953 -0.3652864 -0.3599409 -0.2726288 -0.2021872 0.2281445 0.2786943 0.3070493 0.3082083 0.3552222 0.3701579 0.3803310 0.4528923 0.4734749 0.4935256 0.5079878 0.5160436 0.5545365 0.5943370 0.6402097 0.7039208 0.7084681 0.8164883 0.8807208 0.9177329 0.9363935 0.9644273 0.9828061 1.0252674 1.0503504 1.0938043 1.0971323 1.1717418 1.1776652 1.1882789 1.1939800 1.2492232 1.2623875 1.2733661 1.3450950 1.3861112 1.4207741 1.5023827 1.5454133 1.5914064 1.6152638 1.6275507 1.6788859 1.7456069 1.7726480 1.8029804 1.8265987 1.8762885 1.8854401 1.9305943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.84000 0.64000 7638 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847035 -3.3846801 -3.3803195 -3.3802961 -3.3766650 -3.3757214 -2.0033093 -2.0032550 -2.0032082 -2.0031947 -2.0031385 -2.0030862 -2.0023122 -2.0022881 -2.0022505 -2.0021730 -1.4596555 -0.4080792 -0.3806187 -0.3560844 -0.2642905 -0.2020321 0.2353145 0.2712571 0.3077493 0.3131488 0.3532663 0.3607931 0.3745473 0.4510433 0.4749429 0.4880842 0.4993059 0.5001813 0.5723945 0.5867236 0.6474791 0.7048793 0.7059219 0.8293205 0.8556019 0.9078982 0.9112789 0.9754481 0.9773629 1.0526263 1.0945489 1.1177324 1.1203452 1.1575766 1.1779268 1.1916695 1.1960609 1.2490993 1.2645841 1.2718272 1.3515438 1.3916916 1.4089480 1.4275622 1.5328248 1.5855236 1.6261815 1.6587092 1.7003638 1.7093148 1.8140103 1.8510861 1.8522715 1.8963457 1.9104035 1.9223492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.64000 7639 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848405 -3.3846754 -3.3803209 -3.3801577 -3.3766796 -3.3757077 -2.0032998 -2.0032531 -2.0032015 -2.0031874 -2.0031291 -2.0030856 -2.0023101 -2.0022772 -2.0022440 -2.0021731 -1.4598839 -0.4096983 -0.3761220 -0.3567823 -0.2664759 -0.2025181 0.2333215 0.2735167 0.3072577 0.3116533 0.3586059 0.3591587 0.3765439 0.4518160 0.4752226 0.4900243 0.5017484 0.5046451 0.5672889 0.5879164 0.6460618 0.7036007 0.7060792 0.8277292 0.8600894 0.9134439 0.9223085 0.9605444 0.9875241 1.0394365 1.0845484 1.1095855 1.1108856 1.1622979 1.1761856 1.1919011 1.1968583 1.2488933 1.2644967 1.2719360 1.3508657 1.3899389 1.4139128 1.4454153 1.5359153 1.5928021 1.6257356 1.6570645 1.6898835 1.7106116 1.8045399 1.8304690 1.8457618 1.8895951 1.8952945 1.9220518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.130 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.64000 7640 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849480 -3.3846646 -3.3803298 -3.3800499 -3.3766904 -3.3756980 -2.0032923 -2.0032558 -2.0032021 -2.0031839 -2.0031327 -2.0031046 -2.0023176 -2.0022768 -2.0022458 -2.0021757 -1.4600500 -0.4108892 -0.3719175 -0.3581087 -0.2681677 -0.2028739 0.2318530 0.2752696 0.3070575 0.3103022 0.3573379 0.3632710 0.3781174 0.4524626 0.4750416 0.4914531 0.5034066 0.5092391 0.5619905 0.5894318 0.6436771 0.7026045 0.7071087 0.8230877 0.8688497 0.9175501 0.9342062 0.9498285 0.9968664 1.0249861 1.0711940 1.1049853 1.1055093 1.1680346 1.1747906 1.1908904 1.1958513 1.2491864 1.2627079 1.2732807 1.3483734 1.3888037 1.4126917 1.4729854 1.5380968 1.5993787 1.6139016 1.6489124 1.6870197 1.7234451 1.7920991 1.8162877 1.8389439 1.8772920 1.8882288 1.9276543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.64000 7641 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850125 -3.3846571 -3.3803354 -3.3799844 -3.3766970 -3.3756904 -2.0032772 -2.0032456 -2.0032013 -2.0031722 -2.0031352 -2.0031028 -2.0022891 -2.0022752 -2.0022262 -2.0021675 -1.4601507 -0.4116165 -0.3683465 -0.3598827 -0.2692404 -0.2030901 0.2309584 0.2763921 0.3071574 0.3092115 0.3564432 0.3659474 0.3791392 0.4529233 0.4747506 0.4923256 0.5045123 0.5127839 0.5577795 0.5907145 0.6415328 0.7022537 0.7079845 0.8193333 0.8763944 0.9217445 0.9334152 0.9560080 0.9916939 1.0247464 1.0568998 1.1024963 1.1027472 1.1734571 1.1746188 1.1891179 1.1940377 1.2498081 1.2610929 1.2747205 1.3462764 1.3882795 1.4114147 1.4992754 1.5391134 1.5956376 1.6097173 1.6341695 1.6900872 1.7403346 1.7780298 1.8112532 1.8308034 1.8685872 1.8855009 1.9329530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.64000 7642 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850334 -3.3846545 -3.3803371 -3.3799623 -3.3766993 -3.3756882 -2.0032740 -2.0032466 -2.0032013 -2.0031553 -2.0031332 -2.0030919 -2.0022838 -2.0022777 -2.0022023 -2.0021669 -1.4601845 -0.4118610 -0.3665631 -0.3610545 -0.2696084 -0.2031625 0.2306591 0.2767825 0.3073192 0.3087055 0.3561412 0.3668502 0.3794958 0.4530902 0.4746193 0.4926275 0.5048961 0.5141793 0.5561182 0.5912242 0.6406780 0.7021773 0.7083356 0.8179616 0.8793593 0.9261881 0.9274882 0.9681369 0.9792887 1.0322046 1.0473996 1.1015587 1.1020404 1.1736777 1.1775755 1.1876643 1.1933163 1.2501396 1.2607721 1.2751241 1.3454992 1.3881711 1.4110474 1.5124662 1.5386720 1.5871240 1.6181927 1.6225305 1.6914744 1.7521212 1.7678880 1.8113100 1.8259988 1.8661000 1.8846625 1.9351269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.82000 0.66000 7643 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846274 -3.3845988 -3.3804033 -3.3803748 -3.3766470 -3.3757379 -2.0033145 -2.0032557 -2.0032099 -2.0031925 -2.0031374 -2.0030846 -2.0023142 -2.0022904 -2.0022503 -2.0021715 -1.4593867 -0.4065417 -0.3851708 -0.3556937 -0.2607838 -0.2023240 0.2383158 0.2678888 0.3083040 0.3149068 0.3470831 0.3630749 0.3723685 0.4499749 0.4745907 0.4857970 0.4953388 0.4984157 0.5772917 0.5835326 0.6481967 0.7038961 0.7077323 0.8269532 0.8572877 0.8960425 0.9043907 0.9680785 0.9920637 1.0641955 1.1045909 1.1288603 1.1324672 1.1556958 1.1808271 1.1905150 1.1954069 1.2498820 1.2620216 1.2736076 1.3515284 1.3943513 1.4003933 1.4226124 1.5261377 1.5724991 1.6148764 1.6607110 1.7006014 1.7292457 1.8212273 1.8651938 1.8680852 1.9011328 1.9242434 1.9265055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.66000 7644 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847814 -3.3845941 -3.3804041 -3.3802196 -3.3766636 -3.3757221 -2.0033057 -2.0032422 -2.0032044 -2.0031904 -2.0031303 -2.0030835 -2.0023103 -2.0022862 -2.0022490 -2.0021721 -1.4596362 -0.4083245 -0.3805381 -0.3564165 -0.2628820 -0.2029534 0.2364115 0.2703742 0.3076941 0.3132916 0.3528555 0.3608892 0.3745532 0.4510360 0.4754968 0.4879938 0.4983597 0.5015419 0.5720761 0.5843850 0.6474256 0.7037332 0.7058277 0.8288800 0.8572033 0.9036474 0.9139108 0.9718463 0.9825504 1.0522114 1.0948413 1.1203268 1.1213562 1.1589621 1.1789496 1.1907583 1.1971217 1.2495324 1.2627704 1.2731794 1.3520980 1.3923908 1.4065121 1.4367301 1.5290895 1.5832325 1.6184583 1.6606285 1.6952956 1.7186931 1.8133454 1.8436493 1.8594962 1.8919427 1.9051451 1.9252105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.66000 7645 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849094 -3.3845813 -3.3804151 -3.3800914 -3.3766766 -3.3757105 -2.0033063 -2.0032457 -2.0032058 -2.0031901 -2.0031353 -2.0030910 -2.0023133 -2.0022889 -2.0022468 -2.0021718 -1.4598271 -0.4097194 -0.3760497 -0.3577715 -0.2646005 -0.2034411 0.2349236 0.2724036 0.3073625 0.3117841 0.3574875 0.3592670 0.3763503 0.4519902 0.4757570 0.4897025 0.4999457 0.5057071 0.5664050 0.5858002 0.6452054 0.7022020 0.7065539 0.8255983 0.8641316 0.9086934 0.9280075 0.9588521 0.9931481 1.0351706 1.0817586 1.1133852 1.1162563 1.1641288 1.1774893 1.1899342 1.1969418 1.2496231 1.2614515 1.2741703 1.3497006 1.3912602 1.4054613 1.4632543 1.5310081 1.5920732 1.6139559 1.6567782 1.6919867 1.7218094 1.8008049 1.8269418 1.8506640 1.8791355 1.8938605 1.9298048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.66000 7646 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849952 -3.3845720 -3.3804225 -3.3800045 -3.3766854 -3.3757025 -2.0032895 -2.0032470 -2.0032106 -2.0031850 -2.0031384 -2.0031061 -2.0022938 -2.0022906 -2.0022506 -2.0021760 -1.4599563 -0.4106733 -0.3719782 -0.3596556 -0.2658236 -0.2037720 0.2339104 0.2738577 0.3073401 0.3104787 0.3578866 0.3610439 0.3776349 0.4527573 0.4756562 0.4908700 0.5010377 0.5093755 0.5614141 0.5872574 0.6426394 0.7013692 0.7075244 0.8213352 0.8725229 0.9134959 0.9415374 0.9492544 0.9989829 1.0236579 1.0664586 1.1093580 1.1134980 1.1700031 1.1765971 1.1886049 1.1948678 1.2501337 1.2597454 1.2755443 1.3470864 1.3906542 1.4036569 1.4916032 1.5319705 1.5985510 1.6046793 1.6419387 1.6984623 1.7331950 1.7845570 1.8203605 1.8409571 1.8662391 1.8885192 1.9358104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.66000 7647 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850386 -3.3845673 -3.3804262 -3.3799609 -3.3766904 -3.3756971 -2.0032907 -2.0032503 -2.0032095 -2.0031811 -2.0031545 -2.0030940 -2.0022882 -2.0022843 -2.0022287 -2.0021714 -1.4600215 -0.4111569 -0.3689696 -0.3615395 -0.2664600 -0.2039388 0.2333983 0.2746201 0.3075229 0.3095938 0.3573145 0.3627520 0.3783056 0.4532056 0.4755044 0.4914667 0.5016261 0.5116041 0.5583827 0.5882003 0.6409536 0.7010557 0.7081696 0.8187854 0.8778596 0.9175596 0.9369992 0.9626909 0.9856627 1.0321791 1.0511534 1.1073890 1.1122357 1.1749416 1.1762895 1.1878629 1.1926402 1.2505888 1.2588454 1.2762911 1.3455674 1.3905009 1.4026574 1.5147219 1.5304973 1.5885559 1.6129658 1.6263193 1.7024376 1.7486642 1.7690870 1.8219089 1.8304477 1.8596514 1.8860473 1.9399600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.68000 7648 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845421 -3.3845086 -3.3804944 -3.3804615 -3.3766270 -3.3757556 -2.0033028 -2.0032330 -2.0032102 -2.0031787 -2.0031322 -2.0030622 -2.0023072 -2.0022629 -2.0022423 -2.0021650 -1.4591011 -0.4048643 -0.3897336 -0.3552782 -0.2575958 -0.2023177 0.2409777 0.2643558 0.3089997 0.3167925 0.3411188 0.3655090 0.3700601 0.4486631 0.4733969 0.4832793 0.4913295 0.4975330 0.5813636 0.5820583 0.6480841 0.7031567 0.7098693 0.8234697 0.8611699 0.8842913 0.8980649 0.9581467 1.0099220 1.0726941 1.1166386 1.1402620 1.1445287 1.1561699 1.1840594 1.1891960 1.1953642 1.2507663 1.2590121 1.2755114 1.3496510 1.3928474 1.3966774 1.4206497 1.5188207 1.5549618 1.6049222 1.6611537 1.7033160 1.7502931 1.8258837 1.8801771 1.8815612 1.9118122 1.9337147 1.9426021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.68000 7649 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847134 -3.3845052 -3.3804957 -3.3802903 -3.3766456 -3.3757387 -2.0033085 -2.0032449 -2.0032067 -2.0031899 -2.0031317 -2.0030870 -2.0023144 -2.0022827 -2.0022500 -2.0021703 -1.4593675 -0.4067435 -0.3850938 -0.3560196 -0.2595448 -0.2030961 0.2392902 0.2670761 0.3082585 0.3150837 0.3466961 0.3631610 0.3723382 0.4499669 0.4748379 0.4857144 0.4948321 0.4996172 0.5765515 0.5818823 0.6479755 0.7032305 0.7072210 0.8272612 0.8576095 0.8927036 0.9062138 0.9678009 0.9941210 1.0639972 1.1053618 1.1316573 1.1335628 1.1567633 1.1818210 1.1891290 1.1972173 1.2501521 1.2601521 1.2745987 1.3517612 1.3942845 1.4010913 1.4294852 1.5212313 1.5703625 1.6086993 1.6617793 1.6977862 1.7354038 1.8190620 1.8584996 1.8733123 1.8991617 1.9189961 1.9322791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 632.467 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.04000 0.84000 0.68000 7650 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848608 -3.3844902 -3.3805081 -3.3801420 -3.3766606 -3.3757249 -2.0033073 -2.0032451 -2.0032004 -2.0031897 -2.0031320 -2.0030880 -2.0023127 -2.0022760 -2.0022467 -2.0021703 -1.4595796 -0.4083121 -0.3804315 -0.3573928 -0.2612113 -0.2037286 0.2379058 0.2693752 0.3077878 0.3134529 0.3515859 0.3612022 0.3743280 0.4512125 0.4756229 0.4877013 0.4967605 0.5028497 0.5706889 0.5828723 0.6460803 0.7020939 0.7068155 0.8262814 0.8611723 0.8988242 0.9195127 0.9698091 0.9897511 1.0473520 1.0925428 1.1227577 1.1285447 1.1606173 1.1805131 1.1882107 1.1981044 1.2499534 1.2597796 1.2751097 1.3498044 1.3927942 1.4012954 1.4532800 1.5228310 1.5827025 1.6100524 1.6625532 1.6918290 1.7303414 1.8083236 1.8370805 1.8639546 1.8863581 1.9057000 1.9339310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.68000 7651 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849685 -3.3844789 -3.3805173 -3.3800348 -3.3766721 -3.3757152 -2.0033118 -2.0032490 -2.0032071 -2.0031882 -2.0031539 -2.0031027 -2.0023184 -2.0022811 -2.0022632 -2.0021787 -1.4597339 -0.4094758 -0.3760088 -0.3593357 -0.2624942 -0.2041923 0.2368886 0.2711415 0.3076242 0.3119667 0.3554040 0.3597470 0.3758498 0.4523190 0.4758874 0.4891632 0.4977727 0.5062740 0.5651954 0.5841837 0.6432770 0.7012260 0.7073388 0.8220809 0.8693825 0.9039647 0.9353466 0.9593014 0.9997907 1.0288916 1.0771582 1.1173663 1.1254867 1.1659160 1.1794824 1.1870687 1.1963587 1.2502892 1.2582008 1.2763034 1.3470278 1.3917066 1.3994608 1.4813432 1.5242229 1.5928620 1.6050276 1.6504581 1.6995995 1.7328450 1.7917032 1.8260427 1.8538930 1.8727728 1.8963504 1.9394370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.68000 7652 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850331 -3.3844718 -3.3805229 -3.3799689 -3.3766786 -3.3757090 -2.0032905 -2.0032488 -2.0032032 -2.0031831 -2.0031542 -2.0031005 -2.0022852 -2.0022750 -2.0022570 -2.0021703 -1.4598275 -0.4101888 -0.3722440 -0.3615598 -0.2633040 -0.2044740 0.2362704 0.2722643 0.3077345 0.3107960 0.3578224 0.3588785 0.3768024 0.4531201 0.4758781 0.4900624 0.4983563 0.5088629 0.5611613 0.5853364 0.6408440 0.7008652 0.7079463 0.8185697 0.8764996 0.9080386 0.9492254 0.9539521 0.9956984 1.0272846 1.0603715 1.1145257 1.1236966 1.1712762 1.1790786 1.1869773 1.1935386 1.2510738 1.2568394 1.2774772 1.3449740 1.3911840 1.3981544 1.5064693 1.5255638 1.5928611 1.6056472 1.6334940 1.7099148 1.7418754 1.7743269 1.8237626 1.8443676 1.8622076 1.8909148 1.9449818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.68000 7653 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850557 -3.3844698 -3.3805249 -3.3799470 -3.3766813 -3.3757086 -2.0032984 -2.0032517 -2.0032127 -2.0031826 -2.0031767 -2.0030967 -2.0022902 -2.0022853 -2.0022501 -2.0021736 -1.4598589 -0.4104290 -0.3704287 -0.3628526 -0.2635814 -0.2045686 0.2360623 0.2726474 0.3078646 0.3102943 0.3584431 0.3587893 0.3771238 0.4534033 0.4758378 0.4903688 0.4985478 0.5098423 0.5596470 0.5857972 0.6398833 0.7007832 0.7081958 0.8172746 0.8792491 0.9097801 0.9459056 0.9680324 0.9816249 1.0392486 1.0462785 1.1135362 1.1231427 1.1737389 1.1788979 1.1874913 1.1910467 1.2513549 1.2562480 1.2774897 1.3442552 1.3910069 1.3977044 1.5176683 1.5266824 1.5864475 1.6179632 1.6180887 1.7131143 1.7520046 1.7622909 1.8250504 1.8387110 1.8583871 1.8888381 1.9471932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 435.974 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.70000 7654 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844502 -3.3844110 -3.3805951 -3.3805571 -3.3766055 -3.3757756 -2.0033086 -2.0032339 -2.0032157 -2.0031859 -2.0031333 -2.0030616 -2.0023083 -2.0022767 -2.0022485 -2.0021629 -1.4588032 -0.4032380 -0.3940703 -0.3548447 -0.2547854 -0.2020063 0.2431514 0.2606329 0.3098305 0.3187643 0.3357181 0.3666902 0.3690277 0.4471565 0.4716449 0.4805348 0.4872634 0.4970320 0.5804148 0.5866048 0.6472647 0.7026679 0.7115463 0.8207767 0.8647103 0.8746061 0.8923404 0.9479622 1.0280706 1.0774842 1.1312872 1.1508483 1.1513104 1.1620369 1.1847517 1.1891590 1.1974060 1.2496074 1.2563277 1.2774364 1.3456630 1.3861949 1.3978833 1.4223531 1.5106895 1.5336463 1.5970097 1.6605147 1.7069019 1.7721431 1.8291086 1.8868317 1.8980024 1.9279284 1.9448710 1.9627137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.70000 7655 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846361 -3.3844079 -3.3805950 -3.3803693 -3.3766258 -3.3757568 -2.0033045 -2.0032444 -2.0032094 -2.0031835 -2.0031290 -2.0030674 -2.0023141 -2.0022821 -2.0022485 -2.0021639 -1.4590821 -0.4050109 -0.3896761 -0.3555974 -0.2565405 -0.2029256 0.2418075 0.2636313 0.3089609 0.3169976 0.3407599 0.3655949 0.3699819 0.4486338 0.4733904 0.4832069 0.4910492 0.4987071 0.5786208 0.5826702 0.6477554 0.7025013 0.7093225 0.8244966 0.8597172 0.8819811 0.8997935 0.9583465 1.0115474 1.0732646 1.1172452 1.1430875 1.1459205 1.1565905 1.1846066 1.1875923 1.1976493 1.2501637 1.2576322 1.2762182 1.3494587 1.3940115 1.3982944 1.4254122 1.5123967 1.5536719 1.5997914 1.6614850 1.7011819 1.7549247 1.8226723 1.8745679 1.8830775 1.9133248 1.9314416 1.9474215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.70000 7656 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848034 -3.3843910 -3.3806093 -3.3802020 -3.3766427 -3.3757412 -2.0033100 -2.0032457 -2.0032026 -2.0031842 -2.0031306 -2.0030864 -2.0023141 -2.0022761 -2.0022462 -2.0021687 -1.4593112 -0.4066938 -0.3849658 -0.3569801 -0.2580911 -0.2037081 0.2406564 0.2662161 0.3083403 0.3152723 0.3455045 0.3634479 0.3720801 0.4501119 0.4745681 0.4854532 0.4935780 0.5009938 0.5742225 0.5814130 0.6462328 0.7015404 0.7083681 0.8253818 0.8595830 0.8891642 0.9119507 0.9690488 0.9983360 1.0596293 1.1033388 1.1333027 1.1412474 1.1580364 1.1833744 1.1861555 1.1990603 1.2501192 1.2577262 1.2761613 1.3481345 1.3918179 1.4018819 1.4438987 1.5134700 1.5709404 1.6035573 1.6647466 1.6927504 1.7444047 1.8138295 1.8481036 1.8759340 1.8992090 1.9214816 1.9415808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.70000 7657 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849317 -3.3843779 -3.3806204 -3.3800740 -3.3766560 -3.3757295 -2.0033148 -2.0032490 -2.0032017 -2.0031889 -2.0031476 -2.0030889 -2.0023149 -2.0022786 -2.0022579 -2.0021718 -1.4594868 -0.4080396 -0.3803173 -0.3589537 -0.2593546 -0.2043173 0.2397626 0.2682931 0.3080221 0.3136420 0.3495552 0.3617021 0.3738098 0.4515397 0.4752231 0.4872087 0.4947798 0.5038388 0.5687936 0.5818974 0.6433179 0.7011417 0.7080503 0.8216240 0.8665383 0.8952764 0.9268132 0.9706231 0.9977213 1.0398250 1.0882201 1.1264541 1.1380954 1.1620227 1.1824670 1.1852402 1.1982720 1.2502303 1.2566792 1.2770641 1.3455375 1.3895694 1.4010952 1.4701395 1.5156971 1.5840588 1.6040508 1.6590358 1.6946704 1.7408406 1.7994611 1.8290611 1.8675207 1.8855259 1.9104970 1.9442424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.86000 0.70000 7658 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850177 -3.3843687 -3.3806279 -3.3799871 -3.3766650 -3.3757214 -2.0032961 -2.0032493 -2.0031991 -2.0031867 -2.0031534 -2.0030985 -2.0022873 -2.0022779 -2.0022575 -2.0021692 -1.4596055 -0.4089670 -0.3760641 -0.3613449 -0.2602505 -0.2047319 0.2391589 0.2697636 0.3080109 0.3122426 0.3525426 0.3604745 0.3750166 0.4527375 0.4754751 0.4884114 0.4952780 0.5064120 0.5641839 0.5828417 0.6402343 0.7013260 0.7080088 0.8172848 0.8746813 0.9000853 0.9441493 0.9629356 1.0038795 1.0246929 1.0710562 1.1227189 1.1358144 1.1669579 1.1820016 1.1851058 1.1955849 1.2509891 1.2551941 1.2782772 1.3432187 1.3878300 1.4001413 1.4933346 1.5211386 1.5935454 1.6011054 1.6420903 1.7092297 1.7418521 1.7807252 1.8210374 1.8599849 1.8734778 1.9007565 1.9501229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.70000 7659 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850620 -3.3843644 -3.3806318 -3.3799438 -3.3766696 -3.3757189 -2.0033068 -2.0032509 -2.0032100 -2.0031873 -2.0031718 -2.0030929 -2.0022949 -2.0022848 -2.0022614 -2.0021726 -1.4596655 -0.4094389 -0.3729665 -0.3634886 -0.2607159 -0.2049415 0.2388540 0.2705257 0.3081652 0.3113389 0.3541480 0.3598140 0.3756310 0.4534294 0.4755159 0.4890209 0.4954586 0.5079372 0.5615132 0.5835447 0.6382727 0.7016258 0.7080102 0.8147333 0.8797824 0.9028771 0.9572172 0.9629653 0.9887470 1.0350202 1.0530897 1.1208764 1.1345938 1.1704467 1.1818001 1.1868106 1.1914561 1.2518265 1.2536957 1.2785718 1.3419202 1.3869355 1.3996329 1.5037692 1.5317751 1.5888795 1.6100702 1.6246531 1.7204517 1.7469201 1.7647336 1.8189350 1.8543740 1.8660835 1.8950428 1.9545377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 637.564 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.72000 7660 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843500 -3.3843056 -3.3807042 -3.3806582 -3.3765815 -3.3757968 -2.0033081 -2.0032302 -2.0032077 -2.0031594 -2.0031123 -2.0030502 -2.0023199 -2.0022730 -2.0022366 -2.0021611 -1.4584976 -0.4026793 -0.3971266 -0.3543990 -0.2523825 -0.2014065 0.2447227 0.2566878 0.3108015 0.3207973 0.3312269 0.3643326 0.3716009 0.4455429 0.4696262 0.4776030 0.4831557 0.4964359 0.5808162 0.5908742 0.6458997 0.7024450 0.7119838 0.8197929 0.8605822 0.8745020 0.8872576 0.9378697 1.0456339 1.0797965 1.1479952 1.1522488 1.1616534 1.1696812 1.1831515 1.1913326 1.2050131 1.2465763 1.2553450 1.2796304 1.3400693 1.3806833 1.3987523 1.4275966 1.5023444 1.5100637 1.5908920 1.6596441 1.7112787 1.7948047 1.8327155 1.8905352 1.9127985 1.9453763 1.9612582 1.9819021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.72000 7661 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845512 -3.3843034 -3.3807022 -3.3804567 -3.3766042 -3.3757766 -2.0033089 -2.0032446 -2.0032137 -2.0031757 -2.0031257 -2.0030654 -2.0023150 -2.0022723 -2.0022434 -2.0021616 -1.4587843 -0.4032939 -0.3940706 -0.3551568 -0.2539208 -0.2024428 0.2438180 0.2600178 0.3098004 0.3189962 0.3353945 0.3667371 0.3689615 0.4470947 0.4714722 0.4804778 0.4871210 0.4981697 0.5784772 0.5866727 0.6469128 0.7018053 0.7110907 0.8223804 0.8605745 0.8737898 0.8947892 0.9482770 1.0295988 1.0790918 1.1311381 1.1500326 1.1571818 1.1618267 1.1851576 1.1882049 1.1996932 1.2483520 1.2556296 1.2779683 1.3451510 1.3917187 1.3966519 1.4258380 1.5022526 1.5343000 1.5925689 1.6605488 1.7051329 1.7758242 1.8256391 1.8890203 1.8907265 1.9311911 1.9441840 1.9673512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.72000 7662 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847369 -3.3842847 -3.3807178 -3.3802708 -3.3766234 -3.3757593 -2.0033094 -2.0032486 -2.0032074 -2.0031768 -2.0031430 -2.0030675 -2.0023154 -2.0022771 -2.0022563 -2.0021665 -1.4590261 -0.4049151 -0.3895434 -0.3565404 -0.2553096 -0.2033665 0.2430209 0.2629334 0.3090249 0.3172085 0.3396442 0.3658767 0.3696780 0.4487103 0.4728270 0.4829777 0.4901680 0.5000099 0.5756579 0.5829251 0.6457555 0.7005262 0.7106357 0.8240094 0.8578364 0.8808489 0.9061410 0.9607014 1.0146044 1.0704197 1.1145800 1.1433701 1.1539857 1.1576962 1.1839472 1.1861351 1.2002418 1.2491396 1.2558908 1.2773370 1.3446260 1.3906476 1.4040504 1.4364082 1.5029789 1.5565044 1.5965264 1.6641600 1.6963184 1.7611371 1.8172908 1.8614442 1.8853847 1.9168791 1.9348506 1.9566229 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.72000 7663 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848847 -3.3842694 -3.3807310 -3.3801231 -3.3766384 -3.3757454 -2.0033133 -2.0032490 -2.0032017 -2.0031824 -2.0031460 -2.0030848 -2.0023142 -2.0022775 -2.0022576 -2.0021703 -1.4592188 -0.4063904 -0.3847992 -0.3585269 -0.2564896 -0.2041253 0.2423827 0.2653454 0.3085418 0.3154716 0.3435854 0.3639137 0.3715459 0.4503824 0.4737193 0.4850103 0.4918629 0.5022378 0.5715346 0.5811888 0.6427979 0.7003695 0.7100210 0.8205576 0.8629308 0.8883055 0.9196140 0.9721837 1.0042038 1.0524625 1.0993151 1.1359907 1.1508134 1.1590338 1.1827410 1.1853676 1.2000186 1.2494418 1.2553544 1.2777852 1.3423216 1.3874333 1.4050127 1.4590891 1.5062179 1.5736853 1.6004133 1.6654404 1.6904247 1.7526928 1.8060053 1.8347298 1.8794229 1.9022760 1.9277581 1.9518191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 785.150 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.72000 7664 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849924 -3.3842583 -3.3807405 -3.3800162 -3.3766496 -3.3757356 -2.0033205 -2.0032505 -2.0032057 -2.0031920 -2.0031549 -2.0031024 -2.0023205 -2.0022939 -2.0022654 -2.0021791 -1.4593590 -0.4075076 -0.3802339 -0.3610035 -0.2573945 -0.2046852 0.2419244 0.2671667 0.3083786 0.3138877 0.3468148 0.3623904 0.3729807 0.4519559 0.4741922 0.4865111 0.4924533 0.5045422 0.5670572 0.5811238 0.6391505 0.7013502 0.7092229 0.8152940 0.8711826 0.8948627 0.9355639 0.9742641 1.0058456 1.0313646 1.0822209 1.1315322 1.1480152 1.1626462 1.1824155 1.1848828 1.1976073 1.2496158 1.2542182 1.2787390 1.3399469 1.3847287 1.4042060 1.4796439 1.5151355 1.5865307 1.6011336 1.6515199 1.7016051 1.7489968 1.7885884 1.8183740 1.8743028 1.8888427 1.9160252 1.9555413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.72000 7665 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850584 -3.3842517 -3.3807463 -3.3799503 -3.3766561 -3.3757311 -2.0033032 -2.0032510 -2.0032030 -2.0031919 -2.0031709 -2.0030900 -2.0022869 -2.0022852 -2.0022633 -2.0021664 -1.4594441 -0.4081973 -0.3763489 -0.3635919 -0.2579648 -0.2050269 0.2416508 0.2683061 0.3084693 0.3126709 0.3489544 0.3614312 0.3738639 0.4531309 0.4743599 0.4874402 0.4925372 0.5062765 0.5637324 0.5816107 0.6361929 0.7028679 0.7082137 0.8113856 0.8777098 0.8994443 0.9541400 0.9696025 1.0002905 1.0282249 1.0636506 1.1292239 1.1461750 1.1661176 1.1844096 1.1850170 1.1936644 1.2499437 1.2533951 1.2793801 1.3383933 1.3831200 1.4035838 1.4894452 1.5317301 1.5915039 1.6038391 1.6329864 1.7189929 1.7469460 1.7700929 1.8121560 1.8702883 1.8791634 1.9057216 1.9615134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 842.252 Mflops Seclr4(Backtransform (CPU)) : 0.010 889.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.72000 7666 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850802 -3.3842495 -3.3807481 -3.3799282 -3.3766587 -3.3757291 -2.0033081 -2.0032529 -2.0032029 -2.0031895 -2.0031777 -2.0030920 -2.0022955 -2.0022875 -2.0022539 -2.0021713 -1.4594726 -0.4084301 -0.3745244 -0.3649773 -0.2581596 -0.2051417 0.2415606 0.2686959 0.3085717 0.3121786 0.3497069 0.3610967 0.3741617 0.4535764 0.4743863 0.4877569 0.4925145 0.5069220 0.5625097 0.5818746 0.6350589 0.7037728 0.7075537 0.8099888 0.8801480 0.9010922 0.9662860 0.9708902 0.9842058 1.0437683 1.0459429 1.1284028 1.1456033 1.1674883 1.1847694 1.1875920 1.1898587 1.2502621 1.2529854 1.2796913 1.3378736 1.3825549 1.4033930 1.4917569 1.5418562 1.5883754 1.6151483 1.6173617 1.7293707 1.7453259 1.7608522 1.8107817 1.8676521 1.8765174 1.9018139 1.9643083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.74000 7667 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842434 -3.3841939 -3.3808183 -3.3807674 -3.3765565 -3.3758200 -2.0033082 -2.0032349 -2.0032071 -2.0031588 -2.0031161 -2.0030449 -2.0023260 -2.0022532 -2.0022293 -2.0021568 -1.4581892 -0.4053111 -0.3967517 -0.3539493 -0.2503840 -0.2005683 0.2455966 0.2525171 0.3119099 0.3228416 0.3279137 0.3615132 0.3747224 0.4439103 0.4675035 0.4745090 0.4789867 0.4954464 0.5825553 0.5947976 0.6441214 0.7024593 0.7107143 0.8203046 0.8537431 0.8798619 0.8828407 0.9281312 1.0597874 1.0827382 1.1515580 1.1650344 1.1698681 1.1745456 1.1815336 1.1937916 1.2189489 1.2422657 1.2545050 1.2818385 1.3334611 1.3759941 1.3997620 1.4347886 1.4852701 1.4942035 1.5855670 1.6589020 1.7152401 1.8179447 1.8373644 1.8921019 1.9257055 1.9602515 1.9823457 1.9969091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.74000 7668 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844579 -3.3841915 -3.3808166 -3.3805525 -3.3765810 -3.3757977 -2.0033124 -2.0032456 -2.0032068 -2.0031636 -2.0031240 -2.0030554 -2.0023206 -2.0022594 -2.0022327 -2.0021594 -1.4584788 -0.4025350 -0.3972969 -0.3547044 -0.2517057 -0.2016764 0.2452041 0.2562018 0.3107782 0.3210487 0.3309457 0.3642749 0.3716078 0.4454361 0.4693560 0.4775541 0.4831128 0.4974821 0.5792314 0.5908287 0.6456173 0.7011324 0.7117627 0.8218546 0.8564054 0.8715306 0.8916891 0.9382034 1.0471463 1.0821483 1.1463555 1.1512258 1.1685728 1.1692187 1.1843837 1.1904706 1.2062115 1.2449303 1.2547336 1.2799544 1.3394103 1.3881229 1.3960006 1.4303338 1.4900323 1.5147558 1.5867826 1.6595004 1.7092593 1.7975371 1.8293498 1.8938621 1.9046592 1.9483656 1.9610296 1.9864355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.74000 7669 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846620 -3.3841715 -3.3808337 -3.3803492 -3.3766020 -3.3757790 -2.0033175 -2.0032506 -2.0032120 -2.0031787 -2.0031442 -2.0030695 -2.0023246 -2.0022781 -2.0022523 -2.0021662 -1.4587287 -0.4031238 -0.3939681 -0.3560813 -0.2529086 -0.2027152 0.2448515 0.2595025 0.3098434 0.3192289 0.3343627 0.3666835 0.3689462 0.4470710 0.4707311 0.4802782 0.4865610 0.4993363 0.5759874 0.5865281 0.6448172 0.6992344 0.7126460 0.8234628 0.8542567 0.8749588 0.9025346 0.9508739 1.0322393 1.0783756 1.1269640 1.1482660 1.1626091 1.1664261 1.1828388 1.1878228 1.2026686 1.2464533 1.2546917 1.2786524 1.3395627 1.3904370 1.4045676 1.4327210 1.4912229 1.5400548 1.5902406 1.6624764 1.7008947 1.7794145 1.8202256 1.8755057 1.8939854 1.9356154 1.9464044 1.9767719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.74000 7670 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848292 -3.3841542 -3.3808481 -3.3801816 -3.3766189 -3.3757633 -2.0033180 -2.0032487 -2.0032053 -2.0031765 -2.0031441 -2.0030830 -2.0023157 -2.0022678 -2.0022526 -2.0021686 -1.4589341 -0.4045746 -0.3893450 -0.3580663 -0.2539591 -0.2036135 0.2445836 0.2623040 0.3091872 0.3174182 0.3378388 0.3663300 0.3691139 0.4488654 0.4716861 0.4825841 0.4888131 0.5012623 0.5727407 0.5828633 0.6418646 0.6989175 0.7125734 0.8198068 0.8578630 0.8831645 0.9145947 0.9650833 1.0190065 1.0647601 1.1104609 1.1436164 1.1590152 1.1634203 1.1804874 1.1877275 1.2019597 1.2471509 1.2546470 1.2785619 1.3376949 1.3863353 1.4094124 1.4493805 1.4958574 1.5614042 1.5953024 1.6674054 1.6910097 1.7665062 1.8098624 1.8456076 1.8900740 1.9214998 1.9415017 1.9660248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.74000 7671 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849571 -3.3841407 -3.3808593 -3.3800540 -3.3766321 -3.3757516 -2.0033222 -2.0032493 -2.0032037 -2.0031793 -2.0031525 -2.0030928 -2.0023195 -2.0022755 -2.0022558 -2.0021733 -1.4590916 -0.4058345 -0.3846184 -0.3605835 -0.2548102 -0.2043209 0.2444045 0.2645135 0.3088534 0.3156962 0.3409855 0.3645554 0.3707256 0.4507272 0.4722329 0.4843862 0.4897626 0.5032800 0.5691773 0.5808668 0.6377357 0.7002226 0.7117984 0.8132630 0.8658211 0.8920534 0.9285825 0.9772437 1.0113272 1.0436870 1.0935708 1.1400456 1.1585905 1.1611310 1.1798572 1.1876366 1.1999690 1.2472728 1.2543359 1.2792222 1.3354562 1.3827532 1.4090707 1.4671975 1.5076368 1.5774771 1.5996154 1.6610933 1.6934514 1.7588284 1.7964006 1.8202078 1.8866002 1.9070191 1.9341755 1.9623032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.74000 7672 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850447 -3.3841323 -3.3808672 -3.3799674 -3.3766408 -3.3757450 -2.0033212 -2.0032503 -2.0032045 -2.0031919 -2.0031700 -2.0030866 -2.0022917 -2.0022766 -2.0022703 -2.0021656 -1.4591981 -0.4067201 -0.3802547 -0.3633990 -0.2554119 -0.2048064 0.2442978 0.2660451 0.3088227 0.3142333 0.3433943 0.3632873 0.3718568 0.4523784 0.4724290 0.4856218 0.4898651 0.5050271 0.5659092 0.5803629 0.6338288 0.7026112 0.7103372 0.8076957 0.8729672 0.8994996 0.9455888 0.9803679 1.0111078 1.0257157 1.0748308 1.1379609 1.1568980 1.1622919 1.1817856 1.1876919 1.1961581 1.2469117 1.2539272 1.2798765 1.3337215 1.3802194 1.4082686 1.4762868 1.5279751 1.5883016 1.6020008 1.6429134 1.7098971 1.7536596 1.7775348 1.8069981 1.8848103 1.8946490 1.9212436 1.9677574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.74000 7673 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850883 -3.3841278 -3.3808710 -3.3799234 -3.3766451 -3.3757409 -2.0033065 -2.0032510 -2.0031979 -2.0031916 -2.0031727 -2.0030876 -2.0022888 -2.0022734 -2.0022617 -2.0021651 -1.4592519 -0.4071734 -0.3771127 -0.3657472 -0.2557238 -0.2050526 0.2442509 0.2668338 0.3089428 0.3133266 0.3447109 0.3626246 0.3724324 0.4533973 0.4724392 0.4862552 0.4897258 0.5060439 0.5639709 0.5804464 0.6314632 0.7054439 0.7081730 0.8046553 0.8770066 0.9036382 0.9647623 0.9787625 0.9925332 1.0368033 1.0554210 1.1368558 1.1557135 1.1635524 1.1858426 1.1878178 1.1914195 1.2468077 1.2538719 1.2804294 1.3327991 1.3789329 1.4078924 1.4794320 1.5465378 1.5898973 1.6094663 1.6242069 1.7288221 1.7461512 1.7630007 1.8026144 1.8819031 1.8897557 1.9120525 1.9735833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.935 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.76000 7674 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841296 -3.3840744 -3.3809406 -3.3808839 -3.3765288 -3.3758441 -2.0033199 -2.0032334 -2.0032037 -2.0031450 -2.0031182 -2.0030454 -2.0023205 -2.0022595 -2.0022199 -2.0021397 -1.4578826 -0.4092827 -0.3947781 -0.3535017 -0.2487528 -0.1995719 0.2453501 0.2485876 0.3131608 0.3247344 0.3260483 0.3585718 0.3780617 0.4423331 0.4653536 0.4712730 0.4747629 0.4939595 0.5854796 0.5983458 0.6420429 0.7026455 0.7077842 0.8206767 0.8503627 0.8790928 0.8862979 0.9190262 1.0653097 1.0921893 1.1489882 1.1720324 1.1737171 1.1839838 1.1861713 1.1964884 1.2348471 1.2395529 1.2543179 1.2839467 1.3266381 1.3720713 1.4014017 1.4435432 1.4600131 1.4869924 1.5812171 1.6585986 1.7189113 1.8410576 1.8434055 1.8912851 1.9379420 1.9703162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.76000 7675 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843571 -3.3840729 -3.3809377 -3.3806565 -3.3765547 -3.3758203 -2.0033115 -2.0032357 -2.0032143 -2.0031579 -2.0031259 -2.0030417 -2.0023203 -2.0022709 -2.0022309 -2.0021426 -1.4581705 -0.4051038 -0.3969575 -0.3542477 -0.2498807 -0.2006875 0.2458598 0.2521980 0.3118954 0.3231091 0.3276901 0.3614259 0.3747201 0.4437502 0.4671731 0.4744678 0.4790454 0.4963645 0.5811505 0.5947795 0.6440102 0.7003397 0.7110005 0.8226653 0.8508419 0.8716202 0.8913370 0.9284569 1.0618300 1.0851837 1.1497576 1.1615096 1.1729190 1.1781326 1.1856633 1.1929882 1.2190370 1.2408457 1.2539133 1.2818578 1.3329041 1.3838388 1.3966978 1.4371452 1.4735865 1.4987281 1.5820394 1.6587209 1.7132033 1.8194215 1.8344992 1.8969820 1.9168885 1.9624642 1.9815001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.112 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.76000 0.76000 7676 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845778 -3.3840510 -3.3809563 -3.3804353 -3.3765772 -3.3757998 -2.0033141 -2.0032456 -2.0032151 -2.0031622 -2.0031383 -2.0030587 -2.0023192 -2.0022621 -2.0022453 -2.0021486 -1.4584235 -0.4022068 -0.3973144 -0.3556094 -0.2508967 -0.2017951 0.2460387 0.2558760 0.3107998 0.3213024 0.3300164 0.3640579 0.3717181 0.4452886 0.4685108 0.4773944 0.4828462 0.4984898 0.5768620 0.5906059 0.6435893 0.6977059 0.7136087 0.8246104 0.8490647 0.8711465 0.9013890 0.9407925 1.0495988 1.0833680 1.1403572 1.1488815 1.1686914 1.1780535 1.1849334 1.1894326 1.2084535 1.2429383 1.2540552 1.2803125 1.3337234 1.3910510 1.4022279 1.4342260 1.4781653 1.5232567 1.5850783 1.6610756 1.7057767 1.7986486 1.8244241 1.8884556 1.9023839 1.9515930 1.9614225 1.9961122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 688.620 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.78000 0.76000 7677 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847641 -3.3840323 -3.3809725 -3.3802491 -3.3765960 -3.3757827 -2.0033166 -2.0032500 -2.0032090 -2.0031676 -2.0031433 -2.0030615 -2.0023224 -2.0022684 -2.0022473 -2.0021502 -1.4586371 -0.4027247 -0.3937711 -0.3575820 -0.2517932 -0.2028051 0.2462168 0.2591399 0.3099608 0.3194528 0.3326853 0.3663502 0.3691233 0.4470618 0.4694372 0.4799507 0.4856074 0.5004603 0.5732036 0.5862331 0.6406944 0.6970034 0.7146852 0.8203990 0.8518784 0.8788991 0.9122271 0.9555446 1.0360344 1.0752169 1.1221011 1.1456400 1.1645930 1.1748542 1.1803269 1.1894095 1.2049382 1.2441227 1.2543508 1.2795429 1.3323206 1.3857118 1.4133939 1.4424454 1.4847653 1.5473290 1.5901086 1.6659803 1.6956350 1.7816634 1.8131810 1.8593216 1.9009367 1.9404761 1.9509655 1.9857804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.76000 7678 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849125 -3.3840171 -3.3809855 -3.3801014 -3.3766109 -3.3757691 -2.0033235 -2.0032483 -2.0032065 -2.0031717 -2.0031444 -2.0030800 -2.0023137 -2.0022693 -2.0022500 -2.0021521 -1.4588075 -0.4039911 -0.3890977 -0.3601114 -0.2525452 -0.2036490 0.2464166 0.2618144 0.3094429 0.3176323 0.3353847 0.3669373 0.3682841 0.4490569 0.4699455 0.4820375 0.4870514 0.5023765 0.5701406 0.5825713 0.6361717 0.6982493 0.7146845 0.8120212 0.8598803 0.8896611 0.9241370 0.9712417 1.0246798 1.0570800 1.1050049 1.1442808 1.1609303 1.1715451 1.1781186 1.1900234 1.2026943 1.2443551 1.2544499 1.2796771 1.3302832 1.3810365 1.4143627 1.4570952 1.4988788 1.5670017 1.5961551 1.6685086 1.6883952 1.7699223 1.8010780 1.8294328 1.8981762 1.9262122 1.9492002 1.9736634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.76000 7679 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850208 -3.3840063 -3.3809954 -3.3799946 -3.3766222 -3.3757606 -2.0033301 -2.0032500 -2.0032079 -2.0031914 -2.0031689 -2.0030910 -2.0023166 -2.0022821 -2.0022680 -2.0021568 -1.4589315 -0.4050307 -0.3844672 -0.3630433 -0.2531185 -0.2042794 0.2466056 0.2637972 0.3092540 0.3159816 0.3377272 0.3653648 0.3696410 0.4510791 0.4700429 0.4835778 0.4873792 0.5041151 0.5674921 0.5803781 0.6313980 0.7007939 0.7138365 0.8043524 0.8676232 0.9004067 0.9385512 0.9840257 1.0192025 1.0343193 1.0863061 1.1448136 1.1585869 1.1688801 1.1786841 1.1902672 1.1989440 1.2438091 1.2545915 1.2801384 1.3283580 1.3774526 1.4134267 1.4654631 1.5217515 1.5811312 1.6012340 1.6539083 1.6996251 1.7618937 1.7861292 1.8060497 1.8970548 1.9121671 1.9394379 1.9734740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 0.76000 7680 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850860 -3.3839994 -3.3810011 -3.3799291 -3.3766285 -3.3757545 -2.0033213 -2.0032493 -2.0032011 -2.0031905 -2.0031716 -2.0030832 -2.0022931 -2.0022758 -2.0022679 -2.0021502 -1.4590068 -0.4056847 -0.3805188 -0.3659283 -0.2534786 -0.2046672 0.2467421 0.2650197 0.3093103 0.3147453 0.3393378 0.3643757 0.3704816 0.4527186 0.4698748 0.4845322 0.4871927 0.5053563 0.5655217 0.5795598 0.6277905 0.7037206 0.7123318 0.7992535 0.8728807 0.9078741 0.9567247 0.9882786 1.0064421 1.0305884 1.0665445 1.1454164 1.1573535 1.1672939 1.1828652 1.1907131 1.1941176 1.2434897 1.2548539 1.2809210 1.3272137 1.3752673 1.4128221 1.4691919 1.5456413 1.5890664 1.6061964 1.6341341 1.7183357 1.7548573 1.7680318 1.7962583 1.8960194 1.9034408 1.9267710 1.9810901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 889.576 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.76000 7681 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851081 -3.3839976 -3.3810031 -3.3799079 -3.3766311 -3.3757525 -2.0033252 -2.0032521 -2.0031987 -2.0031947 -2.0031822 -2.0030873 -2.0023059 -2.0022747 -2.0022727 -2.0021544 -1.4590320 -0.4059067 -0.3786983 -0.3673885 -0.2536016 -0.2047979 0.2467902 0.2654320 0.3093845 0.3142609 0.3399107 0.3640322 0.3707630 0.4533682 0.4697509 0.4848505 0.4870446 0.5058054 0.5647787 0.5794113 0.6264418 0.7053423 0.7112554 0.7974735 0.8747406 0.9104336 0.9725708 0.9870410 0.9900172 1.0468658 1.0471847 1.1454063 1.1569282 1.1667188 1.1876568 1.1890157 1.1907984 1.2432390 1.2547534 1.2809845 1.3267681 1.3745309 1.4126126 1.4702118 1.5577212 1.5896751 1.6164530 1.6168666 1.7358645 1.7408790 1.7619673 1.7936663 1.8929463 1.9035707 1.9207361 1.9856632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.78000 7682 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840102 -3.3839492 -3.3810701 -3.3810069 -3.3765015 -3.3758705 -2.0033323 -2.0032389 -2.0032227 -2.0031425 -2.0031234 -2.0030548 -2.0023351 -2.0022697 -2.0022193 -2.0021422 -1.4575829 -0.4133393 -0.3924511 -0.3530637 -0.2474242 -0.1985214 0.2419954 0.2470741 0.3145391 0.3248893 0.3271194 0.3555641 0.3815880 0.4408801 0.4632046 0.4679384 0.4704777 0.4919864 0.5892597 0.6014963 0.6397842 0.7028869 0.7036841 0.8189457 0.8522481 0.8760130 0.8936460 0.9108089 1.0641602 1.1062411 1.1441255 1.1691509 1.1753978 1.1884341 1.1995946 1.2034669 1.2334112 1.2473728 1.2633308 1.2858011 1.3202762 1.3684614 1.4035469 1.4344489 1.4542194 1.4813384 1.5772947 1.6586171 1.7219924 1.8505729 1.8634994 1.8867046 1.9506309 1.9730185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.72000 0.78000 7683 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842489 -3.3839488 -3.3810651 -3.3807669 -3.3765288 -3.3758446 -2.0033147 -2.0032372 -2.0032106 -2.0031507 -2.0031404 -2.0030425 -2.0023182 -2.0022635 -2.0022298 -2.0021399 -1.4578641 -0.4091046 -0.3949298 -0.3537933 -0.2483997 -0.1995662 0.2452346 0.2485977 0.3131448 0.3248935 0.3259925 0.3584653 0.3780594 0.4421212 0.4649745 0.4712457 0.4749315 0.4947262 0.5840553 0.5984794 0.6422038 0.6991045 0.7091067 0.8229452 0.8487780 0.8708693 0.8940031 0.9193305 1.0684770 1.0937943 1.1465033 1.1694023 1.1778004 1.1808193 1.1951510 1.1958359 1.2350943 1.2378498 1.2530984 1.2838086 1.3261821 1.3795601 1.3984244 1.4456420 1.4526975 1.4879359 1.5778838 1.6583615 1.7166850 1.8388031 1.8436439 1.8973466 1.9284738 1.9715153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.78000 7684 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844859 -3.3839254 -3.3810849 -3.3805295 -3.3765523 -3.3758226 -2.0033131 -2.0032466 -2.0032015 -2.0031525 -2.0031397 -2.0030409 -2.0023187 -2.0022673 -2.0022304 -2.0021370 -1.4581155 -0.4047590 -0.3969592 -0.3551329 -0.2492490 -0.2006780 0.2464875 0.2520481 0.3118846 0.3233428 0.3269125 0.3611822 0.3748245 0.4434678 0.4662558 0.4743508 0.4790683 0.4971936 0.5785813 0.5947448 0.6421967 0.6958812 0.7131295 0.8271664 0.8445915 0.8681296 0.9025029 0.9309309 1.0644544 1.0874387 1.1455102 1.1559975 1.1705108 1.1845608 1.1909728 1.1929546 1.2196017 1.2393054 1.2531245 1.2818652 1.3275047 1.3918690 1.3984591 1.4394071 1.4636495 1.5077336 1.5805907 1.6599261 1.7101821 1.8175214 1.8310101 1.8993405 1.9089900 1.9641176 1.9796728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.685 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.78000 7685 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839044 -3.3811031 -3.3803257 -3.3765734 -3.3758035 -2.0033193 -2.0032466 -2.0032197 -2.0031591 -2.0031410 -2.0030595 -2.0023204 -2.0022734 -2.0022463 -2.0021490 -1.4583325 -0.4016936 -0.3971852 -0.3570827 -0.2499890 -0.2017535 0.2471746 0.2557725 0.3108648 0.3215125 0.3285029 0.3636124 0.3719641 0.4450753 0.4671382 0.4771280 0.4822991 0.4994103 0.5739265 0.5902925 0.6394357 0.6947487 0.7155109 0.8231710 0.8459809 0.8747187 0.9123483 0.9454154 1.0529358 1.0829253 1.1342648 1.1446647 1.1687910 1.1807979 1.1887570 1.1906126 1.2100054 1.2407425 1.2537068 1.2805508 1.3264059 1.3850168 1.4155638 1.4397132 1.4732153 1.5322073 1.5852422 1.6639431 1.7011845 1.7974786 1.8179527 1.8730000 1.9110657 1.9552183 1.9625454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.78000 7686 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848576 -3.3838869 -3.3811178 -3.3801582 -3.3765900 -3.3757877 -2.0033180 -2.0032432 -2.0032085 -2.0031605 -2.0031406 -2.0030555 -2.0023150 -2.0022691 -2.0022477 -2.0021474 -1.4585111 -0.4020981 -0.3934930 -0.3596046 -0.2506174 -0.2027048 0.2477931 0.2590331 0.3101540 0.3196436 0.3304015 0.3656608 0.3695564 0.4470230 0.4675954 0.4794856 0.4842735 0.5014523 0.5704680 0.5857899 0.6346174 0.6957650 0.7167139 0.8124913 0.8544850 0.8862621 0.9226959 0.9619730 1.0408704 1.0697329 1.1165442 1.1426235 1.1673354 1.1751491 1.1841778 1.1920975 1.2057428 1.2413569 1.2544866 1.2802941 1.3246391 1.3789458 1.4199058 1.4500760 1.4892235 1.5547772 1.5917782 1.6701396 1.6900496 1.7818950 1.8044574 1.8431840 1.9099167 1.9447365 1.9572657 1.9911206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.78000 7687 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849865 -3.3838740 -3.3811299 -3.3800317 -3.3766034 -3.3757773 -2.0033360 -2.0032449 -2.0032131 -2.0031836 -2.0031649 -2.0030941 -2.0023265 -2.0022985 -2.0022686 -2.0021634 -1.4586481 -0.4031699 -0.3888298 -0.3625905 -0.2511191 -0.2034678 0.2483490 0.2615935 0.3097820 0.3178592 0.3322978 0.3671721 0.3677391 0.4492180 0.4675625 0.4813187 0.4849875 0.5032795 0.5681326 0.5820568 0.6290908 0.6982100 0.7170940 0.8022754 0.8629962 0.8998989 0.9342974 0.9788657 1.0314379 1.0481191 1.0978771 1.1441198 1.1637944 1.1738100 1.1800528 1.1928618 1.2017120 1.2407708 1.2548479 1.2803038 1.3226256 1.3740740 1.4189985 1.4580103 1.5138025 1.5722656 1.5987432 1.6648059 1.6906996 1.7706550 1.7912485 1.8137355 1.9083552 1.9301968 1.9555497 1.9807258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.78000 7688 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850739 -3.3838658 -3.3811373 -3.3799448 -3.3766120 -3.3757698 -2.0033311 -2.0032492 -2.0032062 -2.0031881 -2.0031710 -2.0030794 -2.0023031 -2.0022788 -2.0022685 -2.0021501 -1.4587409 -0.4039871 -0.3844239 -0.3657587 -0.2514708 -0.2039971 0.2487812 0.2633463 0.3097099 0.3163722 0.3338485 0.3663035 0.3683825 0.4513755 0.4671060 0.4825945 0.4849052 0.5047208 0.5666328 0.5797045 0.6243035 0.7010806 0.7168699 0.7945868 0.8693750 0.9115371 0.9494259 0.9921036 1.0221640 1.0304769 1.0779858 1.1473811 1.1596053 1.1747655 1.1802693 1.1933657 1.1969090 1.2403076 1.2555488 1.2810553 1.3213443 1.3707772 1.4181387 1.4623174 1.5409561 1.5841640 1.6048715 1.6459529 1.7068269 1.7628695 1.7761429 1.7933190 1.9082445 1.9180013 1.9437093 1.9861881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.78000 7689 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851175 -3.3838612 -3.3811410 -3.3799006 -3.3766161 -3.3757657 -2.0033121 -2.0032489 -2.0031984 -2.0031866 -2.0031715 -2.0030800 -2.0022916 -2.0022687 -2.0022659 -2.0021480 -1.4587877 -0.4044133 -0.3812698 -0.3682716 -0.2516526 -0.2042675 0.2490181 0.2642359 0.3097855 0.3154772 0.3347265 0.3656373 0.3689263 0.4528380 0.4665842 0.4832468 0.4846583 0.5055211 0.5658304 0.5787292 0.6215094 0.7031300 0.7164289 0.7904539 0.8727963 0.9176077 0.9686616 0.9937387 1.0017093 1.0401177 1.0579707 1.1507969 1.1556730 1.1742915 1.1850401 1.1912152 1.1938900 1.2399979 1.2559549 1.2816424 1.3206501 1.3691144 1.4177129 1.4642179 1.5622148 1.5893332 1.6118572 1.6263836 1.7255446 1.7509906 1.7636572 1.7868470 1.9039582 1.9167929 1.9331389 1.9956060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.68000 0.80000 7690 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838851 -3.3838180 -3.3812043 -3.3811356 -3.3764729 -3.3758982 -2.0033508 -2.0032401 -2.0032311 -2.0031401 -2.0031245 -2.0030627 -2.0023427 -2.0022750 -2.0022183 -2.0021412 -1.4572948 -0.4172309 -0.3900193 -0.3526423 -0.2463148 -0.1975348 0.2371171 0.2467141 0.3160516 0.3251623 0.3290366 0.3525316 0.3852878 0.4396029 0.4610725 0.4645541 0.4661354 0.4896431 0.5933710 0.6042699 0.6375933 0.6991072 0.7030234 0.8154729 0.8582044 0.8736149 0.9022185 0.9037234 1.0609021 1.1200426 1.1378379 1.1651017 1.1751075 1.1912195 1.2033816 1.2201956 1.2311612 1.2459052 1.2843976 1.2876994 1.3156066 1.3647334 1.4033607 1.4127870 1.4659555 1.4781598 1.5739506 1.6589972 1.7242719 1.8572255 1.8776639 1.8848093 1.9648493 1.9686737 1.9999650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.863 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.80000 7691 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841346 -3.3838189 -3.3811988 -3.3808846 -3.3765014 -3.3758708 -2.0033313 -2.0032420 -2.0032188 -2.0031502 -2.0031442 -2.0030505 -2.0023286 -2.0022691 -2.0022309 -2.0021440 -1.4575645 -0.4131812 -0.3925601 -0.3533489 -0.2471916 -0.1984230 0.2417103 0.2472197 0.3145230 0.3247592 0.3274054 0.3554473 0.3815797 0.4406154 0.4627605 0.4679241 0.4707872 0.4926180 0.5875455 0.6019670 0.6403267 0.6969665 0.7069297 0.8208773 0.8520779 0.8695860 0.8989144 0.9111792 1.0679834 1.1072676 1.1412195 1.1678825 1.1801665 1.1863902 1.1982520 1.2094385 1.2333967 1.2470007 1.2608586 1.2857238 1.3200143 1.3753634 1.4008954 1.4296848 1.4555620 1.4812274 1.5741940 1.6583811 1.7194953 1.8482058 1.8623000 1.8943196 1.9405621 1.9732602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.80000 7692 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843861 -3.3837940 -3.3812199 -3.3806319 -3.3765267 -3.3758467 -2.0033255 -2.0032486 -2.0032115 -2.0031476 -2.0031360 -2.0030466 -2.0023297 -2.0022610 -2.0022264 -2.0021408 -1.4578094 -0.4087902 -0.3948740 -0.3546590 -0.2479115 -0.1994618 0.2456481 0.2486155 0.3131019 0.3244889 0.3260012 0.3582146 0.3781383 0.4416906 0.4639773 0.4711657 0.4752653 0.4953813 0.5809525 0.5989016 0.6407445 0.6936831 0.7113160 0.8282755 0.8447531 0.8653934 0.9053330 0.9216735 1.0719889 1.0958146 1.1420980 1.1663042 1.1720616 1.1861548 1.1933271 1.2037480 1.2352819 1.2362460 1.2516889 1.2835139 1.3213326 1.3918685 1.3954569 1.4426771 1.4513165 1.4952855 1.5766862 1.6593460 1.7139340 1.8327968 1.8424820 1.9062579 1.9150746 1.9722907 1.9990946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1099.798 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.06000 0.74000 0.80000 7693 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846075 -3.3837714 -3.3812388 -3.3804105 -3.3765485 -3.3758260 -2.0033157 -2.0032452 -2.0032035 -2.0031452 -2.0031380 -2.0030401 -2.0023182 -2.0022750 -2.0022307 -2.0021358 -1.4580249 -0.4042869 -0.3967513 -0.3565770 -0.2485119 -0.2005389 0.2474288 0.2521328 0.3118957 0.3233684 0.3257770 0.3607359 0.3750390 0.4430335 0.4648383 0.4741497 0.4789451 0.4979162 0.5751717 0.5946756 0.6381940 0.6922275 0.7146223 0.8285693 0.8408515 0.8706382 0.9143401 0.9353540 1.0676208 1.0890877 1.1398864 1.1498624 1.1684934 1.1866975 1.1903238 1.2002651 1.2194599 1.2380252 1.2526651 1.2817036 1.3205532 1.3843886 1.4151682 1.4412677 1.4621827 1.5174493 1.5810803 1.6623808 1.7064851 1.8126234 1.8261784 1.8851953 1.9189300 1.9650771 1.9784184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1243.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.08000 0.76000 0.80000 7694 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847943 -3.3837524 -3.3812558 -3.3802248 -3.3765677 -3.3758087 -2.0033222 -2.0032459 -2.0032267 -2.0031573 -2.0031409 -2.0030547 -2.0023167 -2.0022765 -2.0022466 -2.0021467 -1.4582071 -0.4010012 -0.3969152 -0.3590760 -0.2490126 -0.2015523 0.2484448 0.2560506 0.3109824 0.3216078 0.3264999 0.3629188 0.3723697 0.4447583 0.4652792 0.4767474 0.4814398 0.5002108 0.5708274 0.5898231 0.6331852 0.6929661 0.7170102 0.8154042 0.8501811 0.8819274 0.9237830 0.9517680 1.0570708 1.0804925 1.1283641 1.1393018 1.1684292 1.1799885 1.1906428 1.1970506 1.2101381 1.2387030 1.2538985 1.2807276 1.3188484 1.3764523 1.4251028 1.4463839 1.4791730 1.5411942 1.5873706 1.6679524 1.6959759 1.7944256 1.8097178 1.8574014 1.9213561 1.9600258 1.9638977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.80000 7695 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849427 -3.3837370 -3.3812693 -3.3800776 -3.3765830 -3.3757961 -2.0033311 -2.0032444 -2.0032204 -2.0031710 -2.0031609 -2.0030623 -2.0023252 -2.0022848 -2.0022662 -2.0021537 -1.4583526 -0.4012493 -0.3931536 -0.3620770 -0.2494179 -0.2024185 0.2493390 0.2593919 0.3104107 0.3197852 0.3275467 0.3646726 0.3702101 0.4468924 0.4651871 0.4788749 0.4826327 0.5022584 0.5681434 0.5851092 0.6270344 0.6952079 0.7188642 0.8025102 0.8595549 0.8970310 0.9334927 0.9698109 1.0464829 1.0625623 1.1095815 1.1393317 1.1694238 1.1743303 1.1873952 1.1962458 1.2046551 1.2382963 1.2550890 1.2806377 1.3169982 1.3700154 1.4249643 1.4542915 1.5046950 1.5618254 1.5951395 1.6729092 1.6858891 1.7800849 1.7945453 1.8276023 1.9195874 1.9475154 1.9645122 1.9934033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.80000 7696 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837261 -3.3812792 -3.3799706 -3.3765936 -3.3757862 -2.0033359 -2.0032447 -2.0032100 -2.0031789 -2.0031691 -2.0030703 -2.0023059 -2.0022823 -2.0022666 -2.0021485 -1.4584585 -0.4021191 -0.3885877 -0.3653913 -0.2497203 -0.2030764 0.2500899 0.2618843 0.3101690 0.3181394 0.3286158 0.3658962 0.3686738 0.4493056 0.4645055 0.4804506 0.4828125 0.5039438 0.5669150 0.5812657 0.6211891 0.6979312 0.7204262 0.7918281 0.8669937 0.9128115 0.9449030 0.9876259 1.0383563 1.0393162 1.0895994 1.1419303 1.1686922 1.1740576 1.1841352 1.1964061 1.1996144 1.2377098 1.2559994 1.2812703 1.3155697 1.3653583 1.4237925 1.4592294 1.5338699 1.5772030 1.6028373 1.6585994 1.6961539 1.7698359 1.7821864 1.7991632 1.9185190 1.9334612 1.9597008 1.9907363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.80000 7697 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851170 -3.3837191 -3.3812850 -3.3799052 -3.3765999 -3.3757798 -2.0033297 -2.0032287 -2.0032048 -2.0031838 -2.0031682 -2.0030761 -2.0022914 -2.0022815 -2.0022684 -2.0021485 -1.4585228 -0.4027158 -0.3846290 -0.3685183 -0.2499085 -0.2034857 0.2505980 0.2634109 0.3101660 0.3169343 0.3294188 0.3664306 0.3679382 0.4515288 0.4634361 0.4814267 0.4825717 0.5050746 0.5665905 0.5788296 0.6169662 0.7001102 0.7216394 0.7845901 0.8717960 0.9237850 0.9612519 0.9999616 1.0144356 1.0389845 1.0692810 1.1445189 1.1654261 1.1784646 1.1830258 1.1937376 1.1968677 1.2372559 1.2567707 1.2817852 1.3145622 1.3625467 1.4230951 1.4618965 1.5605925 1.5866653 1.6093957 1.6384871 1.7135569 1.7615555 1.7679593 1.7824759 1.9144706 1.9280453 1.9480681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.817 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.80000 7698 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851386 -3.3837165 -3.3812867 -3.3798840 -3.3766024 -3.3757777 -2.0033291 -2.0032244 -2.0031993 -2.0031844 -2.0031785 -2.0030719 -2.0023018 -2.0022743 -2.0022661 -2.0021512 -1.4585444 -0.4029219 -0.3828215 -0.3700400 -0.2499725 -0.2036244 0.2507785 0.2639250 0.3102051 0.3164774 0.3297153 0.3664541 0.3678414 0.4525390 0.4628291 0.4817569 0.4824178 0.5054749 0.5665608 0.5780158 0.6154137 0.7009382 0.7221348 0.7819879 0.8734699 0.9272873 0.9782059 0.9901325 1.0090401 1.0489128 1.0523502 1.1455986 1.1641050 1.1797419 1.1868093 1.1878708 1.1970262 1.2370839 1.2572848 1.2820763 1.3142201 1.3616068 1.4228815 1.4627415 1.5739239 1.5895118 1.6156061 1.6240572 1.7259969 1.7502654 1.7632490 1.7790155 1.9105786 1.9300354 1.9416609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.82000 7699 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3836814 -3.3813424 -3.3812687 -3.3764435 -3.3759265 -2.0033467 -2.0032406 -2.0032342 -2.0031420 -2.0031270 -2.0030504 -2.0023115 -2.0022534 -2.0022300 -2.0021300 -1.4570228 -0.4208661 -0.3875808 -0.3522440 -0.2453333 -0.1967315 0.2320817 0.2465162 0.3176910 0.3261363 0.3309003 0.3495059 0.3891541 0.4385368 0.4589816 0.4611700 0.4617412 0.4870593 0.5969820 0.6067060 0.6359940 0.6947290 0.7028527 0.8117045 0.8658707 0.8719153 0.8979861 0.9123991 1.0569742 1.1269228 1.1358887 1.1605459 1.1728580 1.1923518 1.2081575 1.2298126 1.2339552 1.2457680 1.2892737 1.3014479 1.3184634 1.3603649 1.3829301 1.4136949 1.4782211 1.4794622 1.5714209 1.6599834 1.7256310 1.8524381 1.8732188 1.9038043 1.9650154 1.9812352 1.9816419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 795.846 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.954 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.82000 7700 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840137 -3.3836838 -3.3813359 -3.3810086 -3.3764725 -3.3758983 -2.0033368 -2.0032438 -2.0032292 -2.0031433 -2.0031337 -2.0030570 -2.0023275 -2.0022669 -2.0022263 -2.0021376 -1.4572765 -0.4170866 -0.3900942 -0.3529209 -0.2461710 -0.1973769 0.2369116 0.2467635 0.3160284 0.3250536 0.3293497 0.3524100 0.3852745 0.4392841 0.4605190 0.4645540 0.4666396 0.4901571 0.5910268 0.6053033 0.6386195 0.6938192 0.7051281 0.8173910 0.8588093 0.8687277 0.9023740 0.9074842 1.0650368 1.1209403 1.1347137 1.1641241 1.1792826 1.1903060 1.2024331 1.2244532 1.2320258 1.2453766 1.2800941 1.2890823 1.3154380 1.3705523 1.4026558 1.4085072 1.4665605 1.4786719 1.5713247 1.6588225 1.7217909 1.8563773 1.8737243 1.8922462 1.9542236 1.9696180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1018.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.70000 0.82000 7701 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842789 -3.3836574 -3.3813584 -3.3807421 -3.3764992 -3.3758722 -2.0033186 -2.0032392 -2.0032142 -2.0031423 -2.0031381 -2.0030444 -2.0023125 -2.0022586 -2.0022269 -2.0021325 -1.4575101 -0.4128784 -0.3924701 -0.3541955 -0.2468099 -0.1982593 0.2420024 0.2473047 0.3144474 0.3241220 0.3278049 0.3551981 0.3816348 0.4400363 0.4616625 0.4678902 0.4714648 0.4931288 0.5835790 0.6031134 0.6393428 0.6910830 0.7086300 0.8260844 0.8513726 0.8630161 0.9086087 0.9141835 1.0722669 1.1088633 1.1369240 1.1648394 1.1807907 1.1867793 1.1960103 1.2153506 1.2339724 1.2470712 1.2567089 1.2855895 1.3158588 1.3885924 1.3960386 1.4275768 1.4576760 1.4872421 1.5733655 1.6593647 1.7170145 1.8437682 1.8574648 1.9056502 1.9246179 1.9743809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.181 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.82000 7702 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845170 -3.3836330 -3.3813793 -3.3805042 -3.3765229 -3.3758498 -2.0033199 -2.0032339 -2.0032095 -2.0031478 -2.0031386 -2.0030419 -2.0023070 -2.0022643 -2.0022274 -2.0021306 -1.4577193 -0.4083465 -0.3946079 -0.3560738 -0.2473032 -0.1992634 0.2465989 0.2486406 0.3130541 0.3233276 0.3262742 0.3577834 0.3783112 0.4410282 0.4625173 0.4710347 0.4755753 0.4959278 0.5767839 0.5992890 0.6370499 0.6895113 0.7120933 0.8359020 0.8372974 0.8670710 0.9174381 0.9258981 1.0756744 1.0980414 1.1365434 1.1616934 1.1670001 1.1903456 1.1911235 1.2094762 1.2319642 1.2378278 1.2507431 1.2830142 1.3149669 1.3844555 1.4124323 1.4408739 1.4562706 1.5045760 1.5774380 1.6614701 1.7108540 1.8252965 1.8385879 1.8955238 1.9221707 1.9725279 1.9943649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.82000 7703 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847215 -3.3836121 -3.3813977 -3.3803001 -3.3765430 -3.3758305 -2.0033232 -2.0032314 -2.0032003 -2.0031511 -2.0031453 -2.0030374 -2.0023048 -2.0022713 -2.0022281 -2.0021296 -1.4579002 -0.4037022 -0.3963293 -0.3585370 -0.2476895 -0.2002773 0.2484248 0.2526953 0.3119389 0.3224920 0.3249816 0.3600775 0.3753874 0.4424186 0.4629942 0.4738558 0.4785864 0.4985189 0.5714498 0.5943429 0.6319567 0.6900101 0.7152372 0.8209592 0.8472120 0.8774773 0.9265258 0.9414448 1.0710971 1.0896860 1.1339382 1.1427471 1.1661987 1.1853819 1.1928501 1.2052596 1.2178823 1.2375786 1.2528661 1.2812934 1.3134740 1.3745951 1.4289459 1.4457721 1.4698592 1.5272652 1.5834534 1.6658273 1.7021421 1.8061988 1.8191686 1.8698399 1.9306090 1.9666082 1.9775270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.110 77.719 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.82000 7704 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835953 -3.3814126 -3.3801335 -3.3765600 -3.3758161 -2.0033308 -2.0032276 -2.0032127 -2.0031575 -2.0031525 -2.0030499 -2.0023009 -2.0022699 -2.0022489 -2.0021347 -1.4580493 -0.4001464 -0.3965080 -0.3615262 -0.2479921 -0.2012029 0.2495158 0.2570080 0.3111518 0.3212680 0.3243360 0.3619988 0.3729461 0.4442841 0.4629367 0.4762489 0.4802993 0.5008556 0.5680011 0.5890295 0.6253110 0.6919994 0.7183396 0.8057944 0.8574016 0.8925454 0.9353994 0.9595096 1.0614909 1.0764053 1.1215698 1.1339110 1.1669507 1.1811522 1.1921595 1.2018571 1.2084538 1.2371621 1.2547324 1.2807956 1.3116914 1.3662320 1.4310496 1.4537688 1.4949255 1.5499498 1.5912379 1.6728842 1.6901191 1.7899632 1.8002414 1.8423560 1.9301826 1.9631042 1.9682647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.82000 7705 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3835825 -3.3814243 -3.3800061 -3.3765733 -3.3758045 -2.0033369 -2.0032353 -2.0032158 -2.0031765 -2.0031674 -2.0030601 -2.0023132 -2.0022786 -2.0022570 -2.0021448 -1.4581638 -0.4001869 -0.3927827 -0.3649086 -0.2482211 -0.2019611 0.2504863 0.2605372 0.3106980 0.3197947 0.3242735 0.3634707 0.3710629 0.4466278 0.4622018 0.4781247 0.4808589 0.5028431 0.5665082 0.5840813 0.6185529 0.6944769 0.7217532 0.7922637 0.8658162 0.9106030 0.9443815 0.9787445 1.0506683 1.0565432 1.1013462 1.1353158 1.1695510 1.1778514 1.1892830 1.1998303 1.2022212 1.2364260 1.2563831 1.2811568 1.3100494 1.3597888 1.4297903 1.4594093 1.5252149 1.5686774 1.5997910 1.6708138 1.6872910 1.7773047 1.7847718 1.8129505 1.9275758 1.9483383 1.9707308 1.9982319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.82000 7706 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851060 -3.3835732 -3.3814323 -3.3799200 -3.3765819 -3.3757962 -2.0033388 -2.0032320 -2.0032054 -2.0031783 -2.0031677 -2.0030672 -2.0022934 -2.0022765 -2.0022557 -2.0021421 -1.4582414 -0.4008516 -0.3884518 -0.3683672 -0.2483768 -0.2024959 0.2512410 0.2630078 0.3105273 0.3185025 0.3244451 0.3644372 0.3698108 0.4492491 0.4607683 0.4794154 0.4807525 0.5043283 0.5665544 0.5801311 0.6129993 0.6965668 0.7253802 0.7814243 0.8718500 0.9272920 0.9559279 0.9970012 1.0287425 1.0473652 1.0808056 1.1375837 1.1748437 1.1754359 1.1866574 1.1963009 1.1992335 1.2356273 1.2575562 1.2819750 1.3089911 1.3556019 1.4288565 1.4629177 1.5550667 1.5819385 1.6074374 1.6520034 1.7022414 1.7680809 1.7740203 1.7859985 1.9236684 1.9385934 1.9622432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.82000 0.82000 7707 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851496 -3.3835686 -3.3814364 -3.3798761 -3.3765858 -3.3757921 -2.0033306 -2.0032310 -2.0032007 -2.0031833 -2.0031634 -2.0030746 -2.0022986 -2.0022736 -2.0022523 -2.0021427 -1.4582806 -0.4012333 -0.3853175 -0.3710144 -0.2484562 -0.2027715 0.2516573 0.2642731 0.3105102 0.3177364 0.3245987 0.3648945 0.3692073 0.4514384 0.4591957 0.4800754 0.4805394 0.5051308 0.5671715 0.5777909 0.6098166 0.6977191 0.7280906 0.7749926 0.8750388 0.9359577 0.9741201 0.9991792 1.0148472 1.0475479 1.0623872 1.1389216 1.1738547 1.1809253 1.1856280 1.1899813 1.1991645 1.2351871 1.2583793 1.2824250 1.3083366 1.3535027 1.4283863 1.4645938 1.5780170 1.5889015 1.6133570 1.6332530 1.7178209 1.7582118 1.7645255 1.7738868 1.9170832 1.9394180 1.9530492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.591 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 716.869 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.84000 7708 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836158 -3.3835396 -3.3814853 -3.3814072 -3.3764127 -3.3759549 -2.0033128 -2.0032304 -2.0032125 -2.0031407 -2.0031075 -2.0030246 -2.0022701 -2.0022484 -2.0022214 -2.0021009 -1.4567715 -0.4241908 -0.3852040 -0.3518756 -0.2443891 -0.1962244 0.2272278 0.2465000 0.3194505 0.3275254 0.3326491 0.3465132 0.3931587 0.4376867 0.4569565 0.4572961 0.4578534 0.4843541 0.5989468 0.6088686 0.6358590 0.6911059 0.7021680 0.8084516 0.8709678 0.8736926 0.8937639 0.9243888 1.0528784 1.1192801 1.1453035 1.1560738 1.1685550 1.1916267 1.2124796 1.2282982 1.2369905 1.2562127 1.2909901 1.3032143 1.3368276 1.3552813 1.3613422 1.4206359 1.4817097 1.4946877 1.5698967 1.6612542 1.7254654 1.8312299 1.8787083 1.9192985 1.9538955 1.9685171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1642.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.84000 7709 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838866 -3.3835430 -3.3814783 -3.3811380 -3.3764426 -3.3759267 -2.0033429 -2.0032350 -2.0032330 -2.0031372 -2.0031244 -2.0030486 -2.0023074 -2.0022630 -2.0022181 -2.0021279 -1.4570047 -0.4207324 -0.3876277 -0.3525168 -0.2452486 -0.1965460 0.2319456 0.2464942 0.3176556 0.3260462 0.3312291 0.3493809 0.3891250 0.4381525 0.4582100 0.4611770 0.4625645 0.4874713 0.5937714 0.6084437 0.6375657 0.6903050 0.7035865 0.8138912 0.8645830 0.8706521 0.8973534 0.9155563 1.0612609 1.1250510 1.1349300 1.1595496 1.1768279 1.1911403 1.2072753 1.2314261 1.2368260 1.2454279 1.2867515 1.3016344 1.3171393 1.3639129 1.3843861 1.4106977 1.4754269 1.4835290 1.5691382 1.6597256 1.7230325 1.8544678 1.8714770 1.9032289 1.9679012 1.9700444 1.9839545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.84000 7710 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841651 -3.3835162 -3.3815022 -3.3808593 -3.3764708 -3.3758993 -2.0033358 -2.0032328 -2.0032222 -2.0031421 -2.0031340 -2.0030491 -2.0023068 -2.0022588 -2.0022222 -2.0021329 -1.4572224 -0.4167886 -0.3899820 -0.3537494 -0.2458606 -0.1971880 0.2372342 0.2467609 0.3159098 0.3245251 0.3297937 0.3521635 0.3852952 0.4385387 0.4592830 0.4645651 0.4677005 0.4905410 0.5859677 0.6073443 0.6381876 0.6882164 0.7055485 0.8231006 0.8606797 0.8617684 0.9044132 0.9165382 1.0696936 1.1218250 1.1306210 1.1605350 1.1841816 1.1880371 1.1996739 1.2276520 1.2335844 1.2445730 1.2729202 1.2905194 1.3118605 1.3820811 1.3990006 1.4103740 1.4673799 1.4845469 1.5706777 1.6596837 1.7192945 1.8542097 1.8671129 1.8996306 1.9369893 1.9732265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.900 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.70000 0.84000 7711 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844182 -3.3834905 -3.3815245 -3.3806054 -3.3764959 -3.3758749 -2.0033269 -2.0032338 -2.0032147 -2.0031411 -2.0031297 -2.0030432 -2.0022992 -2.0022481 -2.0022209 -2.0021283 -1.4574205 -0.4124365 -0.3921805 -0.3555807 -0.2462889 -0.1980386 0.2428659 0.2473345 0.3143326 0.3230200 0.3282632 0.3547873 0.3817599 0.4391347 0.4601565 0.4678339 0.4722133 0.4935166 0.5784645 0.6040852 0.6360776 0.6867248 0.7083588 0.8336994 0.8458305 0.8648552 0.9157624 0.9229024 1.0766911 1.1107101 1.1316067 1.1614028 1.1752132 1.1908266 1.1930756 1.2181588 1.2343132 1.2478033 1.2516675 1.2854444 1.3101608 1.3859571 1.4068156 1.4323675 1.4612191 1.4956646 1.5743966 1.6611691 1.7144040 1.8372720 1.8520354 1.9043714 1.9191139 1.9762558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.84000 7712 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846404 -3.3834681 -3.3815446 -3.3803845 -3.3765180 -3.3758542 -2.0033276 -2.0032320 -2.0032107 -2.0031535 -2.0031397 -2.0030374 -2.0022923 -2.0022700 -2.0022244 -2.0021269 -1.4575952 -0.4077834 -0.3941323 -0.3579979 -0.2465878 -0.1989823 0.2478415 0.2488938 0.3130173 0.3215972 0.3266203 0.3571665 0.3785890 0.4401080 0.4606986 0.4708406 0.4757206 0.4963487 0.5722440 0.5991963 0.6309703 0.6870504 0.7116317 0.8284204 0.8457939 0.8738014 0.9295911 0.9321074 1.0791650 1.1002353 1.1301984 1.1551709 1.1632027 1.1870943 1.1951019 1.2113066 1.2276670 1.2396689 1.2510644 1.2825155 1.3085654 1.3740267 1.4293962 1.4460478 1.4642479 1.5144366 1.5800205 1.6643430 1.7074656 1.8171908 1.8323134 1.8798180 1.9335349 1.9726023 1.9903145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.84000 7713 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848270 -3.3834494 -3.3815614 -3.3801984 -3.3765362 -3.3758379 -2.0033270 -2.0032313 -2.0032172 -2.0031537 -2.0031441 -2.0030361 -2.0022904 -2.0022703 -2.0022417 -2.0021265 -1.4577432 -0.4030245 -0.3956920 -0.3609559 -0.2467973 -0.1999093 0.2490308 0.2541362 0.3120117 0.3203362 0.3249135 0.3592289 0.3758759 0.4415773 0.4607437 0.4734722 0.4779838 0.4989735 0.5679203 0.5934821 0.6239609 0.6887601 0.7154665 0.8120805 0.8564860 0.8878014 0.9388604 0.9489030 1.0741264 1.0894746 1.1281388 1.1345842 1.1633984 1.1843727 1.1958390 1.2062394 1.2150829 1.2382810 1.2539510 1.2811466 1.3069243 1.3636288 1.4367923 1.4552930 1.4852572 1.5370631 1.5876234 1.6699238 1.6975604 1.7991941 1.8104605 1.8553715 1.9386250 1.9696414 1.9775539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1259.513 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.76000 0.84000 7714 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849768 -3.3834346 -3.3815751 -3.3800518 -3.3765513 -3.3758244 -2.0033422 -2.0032323 -2.0032148 -2.0031700 -2.0031635 -2.0030687 -2.0023062 -2.0022973 -2.0022451 -2.0021389 -1.4578615 -0.3991646 -0.3959589 -0.3643570 -0.2469446 -0.2007262 0.2500613 0.2589178 0.3113091 0.3193411 0.3232333 0.3608966 0.3736862 0.4436003 0.4601088 0.4756212 0.4790052 0.5012921 0.5657833 0.5877306 0.6164537 0.6908909 0.7202446 0.7965308 0.8657607 0.9059985 0.9469993 0.9683151 1.0633282 1.0738616 1.1132497 1.1286195 1.1649256 1.1831503 1.1942246 1.2021854 1.2059140 1.2371090 1.2563241 1.2809144 1.3052062 1.3553047 1.4360555 1.4619974 1.5156546 1.5584528 1.5963812 1.6781535 1.6842570 1.7846314 1.7903875 1.8280367 1.9352599 1.9607710 1.9767541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.84000 7715 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850848 -3.3834234 -3.3815848 -3.3799443 -3.3765619 -3.3758143 -2.0033380 -2.0032292 -2.0032096 -2.0031741 -2.0031601 -2.0030506 -2.0022808 -2.0022791 -2.0022438 -2.0021296 -1.4579478 -0.3989258 -0.3924267 -0.3679872 -0.2470439 -0.2013594 0.2509603 0.2626793 0.3108637 0.3187528 0.3216899 0.3621137 0.3720967 0.4461522 0.4586440 0.4772278 0.4791610 0.5031608 0.5657087 0.5825855 0.6097222 0.6927002 0.7261149 0.7825935 0.8728911 0.9262426 0.9552012 0.9884239 1.0436860 1.0614388 1.0923952 1.1303206 1.1697622 1.1830689 1.1914566 1.1982431 1.2008103 1.2359951 1.2584244 1.2818197 1.3039935 1.3494285 1.4349610 1.4664184 1.5472635 1.5755771 1.6049796 1.6656299 1.6922986 1.7740690 1.7761020 1.7995086 1.9310718 1.9484577 1.9732393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1101.167 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.80000 0.84000 7716 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851502 -3.3834168 -3.3815909 -3.3798793 -3.3765686 -3.3758081 -2.0033344 -2.0032353 -2.0032169 -2.0031803 -2.0031611 -2.0030669 -2.0022841 -2.0022702 -2.0022509 -2.0021383 -1.4580002 -0.3993848 -0.3885603 -0.3713101 -0.2471023 -0.2017589 0.2515769 0.2650847 0.3106118 0.3186528 0.3204187 0.3628414 0.3711412 0.4489942 0.4564545 0.4782123 0.4789829 0.5043845 0.5669823 0.5785867 0.6049537 0.6938335 0.7322171 0.7715541 0.8774363 0.9422590 0.9676768 1.0053831 1.0202930 1.0541099 1.0738285 1.1316820 1.1758056 1.1831811 1.1886041 1.1922908 1.1992780 1.2351243 1.2595695 1.2828299 1.3031178 1.3457168 1.4342572 1.4688617 1.5754837 1.5867035 1.6114013 1.6463590 1.7074276 1.7657583 1.7679894 1.7751225 1.9235456 1.9454325 1.9639223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.82000 0.84000 7717 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851719 -3.3834140 -3.3815929 -3.3798569 -3.3765705 -3.3758059 -2.0033222 -2.0032386 -2.0032067 -2.0031750 -2.0031553 -2.0030597 -2.0022895 -2.0022570 -2.0022493 -2.0021360 -1.4580178 -0.3995630 -0.3867797 -0.3728838 -0.2471217 -0.2018952 0.2517970 0.2659142 0.3105295 0.3188275 0.3197768 0.3630822 0.3708279 0.4508670 0.4547946 0.4785472 0.4788860 0.5048118 0.5679398 0.5768324 0.6032124 0.6942124 0.7353494 0.7667716 0.8790098 0.9471501 0.9856337 0.9934547 1.0206836 1.0498766 1.0653750 1.1322357 1.1802468 1.1833740 1.1874745 1.1881965 1.1990087 1.2348477 1.2600484 1.2834122 1.3029303 1.3445414 1.4340445 1.4696583 1.5899305 1.5906244 1.6146614 1.6343586 1.7165717 1.7591924 1.7640956 1.7679400 1.9194504 1.9472763 1.9586365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.86000 7718 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834748 -3.3833943 -3.3816328 -3.3815504 -3.3763811 -3.3759853 -2.0033138 -2.0032376 -2.0032130 -2.0031396 -2.0031006 -2.0030262 -2.0022733 -2.0022518 -2.0022191 -2.0021023 -1.4565448 -0.4271655 -0.3829483 -0.3515431 -0.2433976 -0.1961109 0.2227733 0.2467523 0.3213137 0.3290283 0.3342378 0.3435781 0.3972829 0.4370590 0.4528014 0.4545637 0.4551518 0.4816203 0.5983365 0.6108259 0.6378888 0.6886568 0.7007456 0.8060431 0.8708423 0.8809837 0.8911378 0.9380088 1.0488273 1.1094449 1.1512831 1.1525772 1.1629863 1.1893773 1.2157731 1.2232809 1.2393935 1.2684492 1.2923919 1.3017947 1.3359451 1.3493222 1.3642679 1.4313844 1.4884989 1.5113026 1.5691460 1.6626609 1.7222651 1.8070771 1.8840831 1.9242406 1.9301762 1.9767378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.308 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.86000 7719 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837535 -3.3833984 -3.3816256 -3.3812720 -3.3764125 -3.3759555 -2.0033293 -2.0032393 -2.0032288 -2.0031479 -2.0031095 -2.0030259 -2.0022811 -2.0022560 -2.0022249 -2.0021079 -1.4567534 -0.4240655 -0.3852275 -0.3521430 -0.2443373 -0.1960373 0.2271455 0.2464362 0.3193938 0.3274471 0.3329897 0.3463864 0.3931133 0.4372197 0.4556449 0.4578489 0.4587873 0.4846801 0.5950830 0.6110754 0.6379153 0.6872573 0.7018757 0.8109913 0.8660447 0.8771786 0.8933343 0.9264594 1.0572221 1.1163942 1.1443798 1.1549706 1.1723482 1.1898246 1.2118467 1.2297668 1.2388698 1.2567920 1.2879387 1.3041996 1.3324422 1.3545649 1.3689733 1.4184074 1.4810947 1.4969322 1.5678895 1.6608595 1.7228735 1.8331274 1.8774379 1.9149160 1.9559597 1.9726272 1.9898389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.86000 7720 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840444 -3.3833707 -3.3816506 -3.3809818 -3.3764411 -3.3759276 -2.0033425 -2.0032353 -2.0032320 -2.0031409 -2.0031260 -2.0030358 -2.0023119 -2.0022691 -2.0022215 -2.0021245 -1.4569508 -0.4204363 -0.3875001 -0.3533283 -0.2449777 -0.1963603 0.2322998 0.2464052 0.3174801 0.3256214 0.3317217 0.3491435 0.3891018 0.4372193 0.4568297 0.4612453 0.4640252 0.4877497 0.5876617 0.6113328 0.6376687 0.6854504 0.7023281 0.8205327 0.8599991 0.8722188 0.8984337 0.9235476 1.0660995 1.1216686 1.1346624 1.1554074 1.1821590 1.1883076 1.2048798 1.2338065 1.2402495 1.2421981 1.2797498 1.3007666 1.3135478 1.3718560 1.3956148 1.4048290 1.4765485 1.4888545 1.5686670 1.6604881 1.7206694 1.8559444 1.8686442 1.8983039 1.9520740 1.9732628 1.9876852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.86000 7721 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843123 -3.3833445 -3.3816745 -3.3807145 -3.3764679 -3.3759021 -2.0033409 -2.0032393 -2.0032292 -2.0031432 -2.0031328 -2.0030471 -2.0023089 -2.0022646 -2.0022259 -2.0021319 -1.4571332 -0.4163413 -0.3896825 -0.3551065 -0.2453892 -0.1969774 0.2380842 0.2467011 0.3157190 0.3236073 0.3303176 0.3517787 0.3853567 0.4373872 0.4577467 0.4645882 0.4688704 0.4907985 0.5798727 0.6089243 0.6354041 0.6840838 0.7039339 0.8317458 0.8529959 0.8670499 0.9080210 0.9278304 1.0745545 1.1221643 1.1266225 1.1561299 1.1815842 1.1912131 1.1952122 1.2269249 1.2355150 1.2449430 1.2646977 1.2911712 1.3067318 1.3897518 1.3973911 1.4222718 1.4700535 1.4922469 1.5717883 1.6612407 1.7170454 1.8497519 1.8610092 1.9027920 1.9198230 1.9775975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.86000 7722 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845499 -3.3833201 -3.3816961 -3.3804770 -3.3764915 -3.3758799 -2.0033328 -2.0032334 -2.0032300 -2.0031497 -2.0031236 -2.0030371 -2.0023016 -2.0022641 -2.0022429 -2.0021279 -1.4572970 -0.4118631 -0.3916933 -0.3574682 -0.2456365 -0.1977744 0.2442676 0.2473073 0.3142150 0.3214891 0.3287307 0.3542198 0.3819584 0.4379103 0.4583679 0.4677415 0.4728501 0.4937825 0.5730212 0.6042673 0.6302583 0.6842673 0.7067766 0.8355815 0.8466243 0.8720899 0.9215895 0.9351331 1.0808962 1.1127113 1.1256159 1.1572063 1.1691313 1.1871948 1.1961642 1.2163189 1.2334446 1.2474447 1.2497896 1.2852905 1.3044617 1.3759217 1.4242811 1.4434998 1.4665966 1.5049449 1.5771636 1.6637250 1.7117751 1.8291542 1.8459793 1.8878490 1.9264753 1.9775125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.86000 7723 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847555 -3.3832997 -3.3817147 -3.3802731 -3.3765118 -3.3758608 -2.0033315 -2.0032331 -2.0032247 -2.0031572 -2.0031380 -2.0030353 -2.0022975 -2.0022780 -2.0022468 -2.0021270 -1.4574391 -0.4071131 -0.3934508 -0.3603799 -0.2457746 -0.1986364 0.2481519 0.2505420 0.3130023 0.3193790 0.3269636 0.3563953 0.3789821 0.4389120 0.4585489 0.4705772 0.4756591 0.4966343 0.5678824 0.5982753 0.6230006 0.6856445 0.7108413 0.8204540 0.8567121 0.8839582 0.9383104 0.9432888 1.0818768 1.1024686 1.1234270 1.1472713 1.1594319 1.1841487 1.1983432 1.2083672 1.2231745 1.2422049 1.2527835 1.2822724 1.3028566 1.3634237 1.4409039 1.4574389 1.4774791 1.5245713 1.5844223 1.6676574 1.7041587 1.8088770 1.8240221 1.8653012 1.9403730 1.9719890 1.9890733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.74000 0.86000 7724 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849242 -3.3832831 -3.3817300 -3.3801062 -3.3765284 -3.3758454 -2.0033362 -2.0032319 -2.0032277 -2.0031637 -2.0031414 -2.0030347 -2.0022968 -2.0022772 -2.0022493 -2.0021289 -1.4575564 -0.4022775 -0.3948406 -0.3637659 -0.2458455 -0.1994578 0.2491202 0.2565191 0.3120318 0.3175007 0.3250748 0.3582332 0.3765072 0.4404793 0.4580920 0.4729879 0.4772099 0.4992542 0.5649577 0.5918755 0.6149201 0.6873022 0.7163925 0.8041088 0.8666920 0.9009103 0.9511895 0.9574205 1.0746560 1.0903084 1.1221140 1.1255559 1.1605507 1.1840086 1.1980103 1.2026924 1.2122468 1.2404367 1.2560387 1.2813368 1.3013443 1.3529959 1.4425352 1.4660392 1.5058281 1.5468873 1.5931855 1.6742311 1.6931079 1.7917089 1.8013283 1.8415946 1.9408720 1.9674205 1.9829158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1254.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.86000 7725 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850532 -3.3832699 -3.3817427 -3.3799791 -3.3765411 -3.3758336 -2.0033400 -2.0032346 -2.0032236 -2.0031717 -2.0031520 -2.0030488 -2.0022942 -2.0022811 -2.0022492 -2.0021299 -1.4576466 -0.3981249 -0.3952424 -0.3674756 -0.2458789 -0.2001509 0.2500570 0.2617411 0.3111245 0.3162204 0.3231671 0.3596681 0.3745963 0.4426468 0.4568127 0.4748748 0.4777326 0.5014940 0.5643662 0.5857998 0.6072000 0.6886417 0.7236122 0.7883925 0.8747922 0.9216193 0.9584419 0.9778843 1.0581173 1.0774718 1.1038933 1.1231081 1.1640868 1.1851546 1.1958114 1.1987448 1.2040841 1.2388490 1.2587166 1.2816704 1.2999328 1.3450065 1.4413679 1.4713051 1.5382626 1.5671779 1.6021575 1.6781369 1.6843158 1.7783969 1.7826390 1.8146657 1.9362780 1.9565091 1.9803089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.78000 0.86000 7726 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851405 -3.3832613 -3.3817507 -3.3798930 -3.3765499 -3.3758255 -2.0033413 -2.0032394 -2.0032242 -2.0031765 -2.0031559 -2.0030520 -2.0022940 -2.0022857 -2.0022501 -2.0021315 -1.4577078 -0.3974888 -0.3921597 -0.3711689 -0.2458929 -0.2006489 0.2508018 0.2656857 0.3101924 0.3158003 0.3214287 0.3606465 0.3733053 0.4453711 0.4546478 0.4761810 0.4776983 0.5031613 0.5657545 0.5805205 0.6009722 0.6894933 0.7322608 0.7740014 0.8805414 0.9432719 0.9658608 0.9983887 1.0344667 1.0663313 1.0853940 1.1242897 1.1695768 1.1867804 1.1931189 1.1951986 1.1982199 1.2374589 1.2607536 1.2827466 1.2988412 1.3395730 1.4404204 1.4745085 1.5691561 1.5827396 1.6095677 1.6602072 1.6975872 1.7685588 1.7706412 1.7878701 1.9293099 1.9494859 1.9720455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.746 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.86000 7727 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832570 -3.3817550 -3.3798500 -3.3765545 -3.3758216 -2.0033445 -2.0032544 -2.0032309 -2.0031830 -2.0031625 -2.0030648 -2.0023070 -2.0022841 -2.0022575 -2.0021405 -1.4577387 -0.3977441 -0.3891362 -0.3739254 -0.2458978 -0.2009088 0.2512143 0.2678367 0.3095427 0.3159439 0.3202417 0.3611399 0.3726589 0.4484573 0.4518047 0.4768390 0.4775665 0.5040560 0.5679947 0.5766431 0.5974135 0.6898900 0.7407668 0.7626147 0.8835541 0.9564536 0.9807463 1.0044096 1.0206921 1.0532158 1.0757996 1.1248760 1.1748802 1.1881728 1.1892206 1.1931230 1.1951813 1.2366869 1.2617588 1.2837210 1.2981837 1.3366312 1.4399607 1.4760128 1.5910151 1.5934077 1.6137055 1.6432827 1.7099076 1.7631742 1.7647721 1.7679987 1.9222441 1.9502764 1.9642498 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1662.217 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 751.955 Mflops Seclr4(Backtransform (CPU)) : 0.040 202.895 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.88000 7728 MATRIX SIZE 681 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833297 -3.3832456 -3.3817833 -3.3816976 -3.3763488 -3.3760165 -2.0033073 -2.0032614 -2.0032145 -2.0031495 -2.0030688 -2.0030354 -2.0022855 -2.0022668 -2.0022100 -2.0021042 -1.4563464 -0.4297575 -0.3808690 -0.3512519 -0.2422834 -0.1964684 0.2188877 0.2473490 0.3232774 0.3303745 0.3356300 0.3407232 0.4015151 0.4366566 0.4482649 0.4515535 0.4534813 0.4789435 0.5952616 0.6126653 0.6417649 0.6877246 0.6984461 0.8046065 0.8716185 0.8875998 0.8901171 0.9527790 1.0450585 1.0988806 1.1464738 1.1519635 1.1615406 1.1856939 1.2170255 1.2184692 1.2426380 1.2753582 1.2937113 1.2981340 1.3264238 1.3428202 1.3820193 1.4481232 1.4982159 1.5293714 1.5696690 1.6641758 1.7129085 1.7869118 1.8864465 1.8954008 1.9358018 1.9891432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.027 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.119 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.88000 7729 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836153 -3.3832506 -3.3817757 -3.3814118 -3.3763808 -3.3759857 -2.0033121 -2.0032465 -2.0032170 -2.0031449 -2.0030840 -2.0030296 -2.0022801 -2.0022594 -2.0022143 -2.0021025 -1.4565268 -0.4270466 -0.3829525 -0.3518056 -0.2433572 -0.1959425 0.2227329 0.2466676 0.3212339 0.3289595 0.3345927 0.3434556 0.3972225 0.4364782 0.4523894 0.4546570 0.4558115 0.4818769 0.5945071 0.6129404 0.6401937 0.6853109 0.6996857 0.8088797 0.8672180 0.8824740 0.8924022 0.9393578 1.0531975 1.1063929 1.1468028 1.1549179 1.1664994 1.1871975 1.2153752 1.2249031 1.2416230 1.2685246 1.2883958 1.3039957 1.3288876 1.3592634 1.3633777 1.4301590 1.4889410 1.5130650 1.5674947 1.6623234 1.7199654 1.8084202 1.8834199 1.9183765 1.9324780 1.9815188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.88000 7730 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839182 -3.3832221 -3.3818019 -3.3811108 -3.3764106 -3.3759568 -2.0033339 -2.0032368 -2.0032266 -2.0031465 -2.0031163 -2.0030246 -2.0023081 -2.0022718 -2.0022189 -2.0021099 -1.4566998 -0.4237702 -0.3850898 -0.3529389 -0.2440801 -0.1958763 0.2275132 0.2462786 0.3191467 0.3271129 0.3335417 0.3461627 0.3930412 0.4360605 0.4542692 0.4579899 0.4605274 0.4848658 0.5883067 0.6145188 0.6383882 0.6833151 0.6989961 0.8185733 0.8597859 0.8819657 0.8946467 0.9325291 1.0621260 1.1130309 1.1421261 1.1513345 1.1779030 1.1862570 1.2098217 1.2323059 1.2411044 1.2538809 1.2807658 1.3024733 1.3263916 1.3611209 1.3849947 1.4137849 1.4842804 1.5002243 1.5674389 1.6615768 1.7206282 1.8352552 1.8762655 1.9037677 1.9549842 1.9697806 1.9872666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 876.024 Mflops Seclr4(Backtransform (CPU)) : 0.040 211.269 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.88000 7731 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841984 -3.3831944 -3.3818273 -3.3808308 -3.3764386 -3.3759297 -2.0033375 -2.0032356 -2.0032327 -2.0031417 -2.0031187 -2.0030275 -2.0023101 -2.0022684 -2.0022222 -2.0021260 -1.4568621 -0.4199819 -0.3871989 -0.3546582 -0.2445243 -0.1961835 0.2331378 0.2462441 0.3172041 0.3248816 0.3323252 0.3487883 0.3890992 0.4357976 0.4553191 0.4613580 0.4655696 0.4878963 0.5807286 0.6134528 0.6352999 0.6819202 0.6992381 0.8305720 0.8544161 0.8765693 0.9013381 0.9340466 1.0711479 1.1177078 1.1344491 1.1504840 1.1814748 1.1893058 1.2012956 1.2357113 1.2369852 1.2437245 1.2704637 1.2989085 1.3092693 1.3850514 1.3971016 1.4127660 1.4800215 1.4952467 1.5700018 1.6619940 1.7187819 1.8568445 1.8641068 1.8914943 1.9331932 1.9724824 1.9987579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.88000 7732 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844521 -3.3831690 -3.3818505 -3.3805769 -3.3764637 -3.3759062 -2.0033341 -2.0032381 -2.0032353 -2.0031464 -2.0031123 -2.0030310 -2.0023053 -2.0022589 -2.0022355 -2.0021249 -1.4570104 -0.4157514 -0.3891989 -0.3569575 -0.2447618 -0.1967575 0.2394357 0.2465669 0.3155130 0.3223274 0.3308755 0.3512673 0.3854842 0.4358651 0.4560266 0.4646105 0.4699624 0.4909335 0.5735670 0.6093630 0.6298777 0.6818703 0.7013058 0.8393934 0.8497817 0.8746222 0.9129796 0.9402525 1.0792647 1.1190888 1.1257009 1.1515543 1.1771630 1.1888020 1.1955440 1.2217619 1.2367701 1.2470943 1.2572742 1.2914288 1.3018965 1.3810920 1.4141872 1.4385538 1.4744430 1.5007206 1.5749244 1.6636066 1.7150730 1.8427849 1.8560897 1.8943396 1.9124168 1.9778983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 785.570 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.88000 7733 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846747 -3.3831470 -3.3818708 -3.3803564 -3.3764856 -3.3758850 -2.0033300 -2.0032337 -2.0032315 -2.0031552 -2.0031269 -2.0030342 -2.0022965 -2.0022813 -2.0022449 -2.0021260 -1.4571416 -0.4111679 -0.3910138 -0.3598105 -0.2448585 -0.1974833 0.2460606 0.2473006 0.3141219 0.3195462 0.3291822 0.3535323 0.3822581 0.4363812 0.4563313 0.4676078 0.4733077 0.4939199 0.5677963 0.6032437 0.6224266 0.6827760 0.7053045 0.8293868 0.8579173 0.8822201 0.9283157 0.9480894 1.0844374 1.1143583 1.1197093 1.1520296 1.1627007 1.1820383 1.1991982 1.2104977 1.2300976 1.2474604 1.2522952 1.2853001 1.2998889 1.3664638 1.4399001 1.4581197 1.4756606 1.5145792 1.5818005 1.6664384 1.7095114 1.8203799 1.8386392 1.8724712 1.9306575 1.9748054 1.9986444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.72000 0.88000 7734 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848627 -3.3831286 -3.3818887 -3.3801711 -3.3765044 -3.3758677 -2.0033410 -2.0032355 -2.0032294 -2.0031668 -2.0031348 -2.0030381 -2.0023022 -2.0022809 -2.0022487 -2.0021301 -1.4572532 -0.4063506 -0.3925708 -0.3631582 -0.2448699 -0.1982477 0.2479483 0.2530825 0.3129259 0.3167933 0.3272948 0.3555138 0.3795054 0.4374358 0.4560660 0.4702355 0.4754192 0.4967631 0.5640824 0.5962595 0.6139656 0.6837737 0.7112857 0.8137089 0.8684485 0.8966960 0.9465168 0.9560785 1.0829222 1.1048264 1.1166616 1.1378950 1.1558427 1.1816344 1.1987109 1.2029466 1.2197677 1.2453423 1.2554995 1.2824120 1.2984156 1.3537024 1.4486575 1.4698223 1.4968461 1.5350423 1.5903016 1.6709654 1.7011812 1.8003877 1.8147292 1.8519671 1.9414920 1.9681538 1.9898703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.74000 0.88000 7735 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850117 -3.3831135 -3.3819025 -3.3800236 -3.3765190 -3.3758544 -2.0033375 -2.0032390 -2.0032327 -2.0031715 -2.0031432 -2.0030307 -2.0022956 -2.0022858 -2.0022476 -2.0021260 -1.4573425 -0.4014896 -0.3937818 -0.3668883 -0.2448394 -0.1989508 0.2488450 0.2596066 0.3113348 0.3148355 0.3253157 0.3571453 0.3772981 0.4390923 0.4550448 0.4723929 0.4764040 0.4993261 0.5627772 0.5893701 0.6054937 0.6844594 0.7191874 0.7975297 0.8774184 0.9161109 0.9633776 0.9667057 1.0711583 1.0936301 1.1136008 1.1179400 1.1583376 1.1831548 1.1936672 1.2009174 1.2115070 1.2436481 1.2588199 1.2819949 1.2971470 1.3433816 1.4481462 1.4767298 1.5286848 1.5571009 1.5995877 1.6777577 1.6898964 1.7839075 1.7929835 1.8285282 1.9394094 1.9613185 1.9844299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.76000 0.88000 7736 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851198 -3.3831029 -3.3819126 -3.3799168 -3.3765296 -3.3758444 -2.0033424 -2.0032453 -2.0032344 -2.0031747 -2.0031507 -2.0030419 -2.0022969 -2.0022872 -2.0022482 -2.0021300 -1.4574078 -0.3971517 -0.3942994 -0.3707732 -0.2447978 -0.1995117 0.2496375 0.2652619 0.3089727 0.3142737 0.3234316 0.3583592 0.3756875 0.4413474 0.4531702 0.4739957 0.4766283 0.5014179 0.5637927 0.5831559 0.5979908 0.6848242 0.7288179 0.7817995 0.8842297 0.9387900 0.9695651 0.9878932 1.0501442 1.0805784 1.0967699 1.1170069 1.1630456 1.1846165 1.1908752 1.1971891 1.2060730 1.2418343 1.2616324 1.2829861 1.2959486 1.3356966 1.4469927 1.4808120 1.5611360 1.5764400 1.6077959 1.6728554 1.6899860 1.7712436 1.7771271 1.8025343 1.9335475 1.9525347 1.9767874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.78000 0.88000 7737 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851857 -3.3830965 -3.3819191 -3.3798516 -3.3765358 -3.3758383 -2.0033377 -2.0032511 -2.0032336 -2.0031774 -2.0031509 -2.0030491 -2.0022951 -2.0022901 -2.0022495 -2.0021309 -1.4574475 -0.3959217 -0.3920928 -0.3742517 -0.2447654 -0.1998714 0.2501855 0.2692729 0.3068684 0.3144097 0.3219540 0.3591072 0.3747102 0.4440879 0.4505763 0.4749864 0.4765597 0.5028068 0.5665711 0.5778303 0.5926414 0.6849812 0.7399324 0.7669820 0.8885294 0.9610049 0.9764770 1.0075708 1.0258538 1.0625519 1.0876976 1.1175416 1.1682852 1.1852350 1.1908316 1.1919511 1.2029989 1.2404595 1.2635847 1.2843239 1.2949569 1.3309117 1.4462599 1.4830618 1.5886814 1.5912665 1.6128577 1.6560704 1.7018142 1.7630156 1.7676553 1.7792161 1.9256247 1.9504667 1.9681784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.88000 7738 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852076 -3.3830943 -3.3819215 -3.3798304 -3.3765372 -3.3758362 -2.0033480 -2.0032437 -2.0032328 -2.0031729 -2.0031458 -2.0030629 -2.0023201 -2.0022883 -2.0022436 -2.0021302 -1.4574609 -0.3959792 -0.3904319 -0.3758697 -0.2447535 -0.1999954 0.2503806 0.2707598 0.3060215 0.3145616 0.3213611 0.3593594 0.3743833 0.4464146 0.4482764 0.4753118 0.4765123 0.5032957 0.5689829 0.5747110 0.5906781 0.6850230 0.7501984 0.7554733 0.8900066 0.9687189 0.9946600 0.9969336 1.0250744 1.0494721 1.0852345 1.1177557 1.1708036 1.1866039 1.1879332 1.1911788 1.2018647 1.2399261 1.2642366 1.2849407 1.2945853 1.3292589 1.4460081 1.4837183 1.5954160 1.6045018 1.6142517 1.6456414 1.7083282 1.7604388 1.7641101 1.7683659 1.9218017 1.9518586 1.9636292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.526 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.90000 7739 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831819 -3.3830945 -3.3819370 -3.3818479 -3.3763163 -3.3760497 -2.0033419 -2.0032736 -2.0032165 -2.0031535 -2.0030584 -2.0030411 -2.0022906 -2.0022708 -2.0022080 -2.0021114 -1.4561797 -0.4319420 -0.3790166 -0.3510068 -0.2409839 -0.1973529 0.2156955 0.2483418 0.3253274 0.3313232 0.3367776 0.3379675 0.4058484 0.4364766 0.4436988 0.4487570 0.4521595 0.4763766 0.5905756 0.6144700 0.6463762 0.6886360 0.6952039 0.8041816 0.8733187 0.8906758 0.8936033 0.9677845 1.0417832 1.0878214 1.1416383 1.1439268 1.1627975 1.1807391 1.2111179 1.2205093 1.2436105 1.2716805 1.2939027 1.2948897 1.3309958 1.3361671 1.3955772 1.4713334 1.5103059 1.5480354 1.5719689 1.6658546 1.6942480 1.7754957 1.8592179 1.8939891 1.9359317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.90000 7740 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834731 -3.3831001 -3.3819283 -3.3815558 -3.3763484 -3.3760171 -2.0033119 -2.0032609 -2.0032159 -2.0031481 -2.0030684 -2.0030347 -2.0022833 -2.0022629 -2.0022084 -2.0021040 -1.4563286 -0.4296445 -0.3808576 -0.3515102 -0.2422385 -0.1963322 0.2188781 0.2472549 0.3231611 0.3303170 0.3359995 0.3406069 0.4014378 0.4358848 0.4485142 0.4516593 0.4537101 0.4791361 0.5920087 0.6142993 0.6439815 0.6849434 0.6968201 0.8076063 0.8692233 0.8837934 0.8962120 0.9535892 1.0494132 1.0956741 1.1418741 1.1578751 1.1601480 1.1837371 1.2181840 1.2190866 1.2447228 1.2736577 1.2890051 1.3033737 1.3187283 1.3533033 1.3797201 1.4477416 1.4993092 1.5308842 1.5682004 1.6638792 1.7111998 1.7875743 1.8851116 1.8948360 1.9334463 1.9929290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.62000 0.90000 7741 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837858 -3.3830711 -3.3819558 -3.3812438 -3.3763797 -3.3759872 -2.0033305 -2.0032555 -2.0032318 -2.0031492 -2.0030852 -2.0030300 -2.0022866 -2.0022605 -2.0022168 -2.0021086 -1.4564735 -0.4267513 -0.3828091 -0.3525871 -0.2430940 -0.1958193 0.2230963 0.2464575 0.3209034 0.3287134 0.3352162 0.3432483 0.3971004 0.4350193 0.4515806 0.4548676 0.4573400 0.4819810 0.5876916 0.6164627 0.6407197 0.6823586 0.6954703 0.8171523 0.8606154 0.8854340 0.8976397 0.9435081 1.0580795 1.1033812 1.1401378 1.1534627 1.1722750 1.1832502 1.2142810 1.2278180 1.2440924 1.2640548 1.2810324 1.3022475 1.3273754 1.3635213 1.3767599 1.4274328 1.4931571 1.5154640 1.5673650 1.6629545 1.7181174 1.8103431 1.8820741 1.9070107 1.9325325 1.9832766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1628.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.90000 7742 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840781 -3.3830423 -3.3819826 -3.3809527 -3.3764082 -3.3759585 -2.0033357 -2.0032439 -2.0032256 -2.0031428 -2.0031095 -2.0030222 -2.0023085 -2.0022737 -2.0022180 -2.0021093 -1.4566115 -0.4233085 -0.3847923 -0.3542436 -0.2436201 -0.1957489 0.2283169 0.2460263 0.3187733 0.3265413 0.3342385 0.3458442 0.3929652 0.4343336 0.4529214 0.4582020 0.4623347 0.4849158 0.5808455 0.6170488 0.6361911 0.6806335 0.6945307 0.8298671 0.8542532 0.8872865 0.8975265 0.9414717 1.0671757 1.1098611 1.1380410 1.1479783 1.1786951 1.1855415 1.2073581 1.2345624 1.2423720 1.2496387 1.2716628 1.2989750 1.3216210 1.3736855 1.4036557 1.4086463 1.4898698 1.5045198 1.5690272 1.6631033 1.7191165 1.8376695 1.8751449 1.8899269 1.9486854 1.9543283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 663.655 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.66000 0.90000 7743 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843465 -3.3830154 -3.3820075 -3.3806858 -3.3764349 -3.3759328 -2.0033510 -2.0032396 -2.0032338 -2.0031483 -2.0031088 -2.0030215 -2.0023129 -2.0022676 -2.0022187 -2.0021249 -1.4567398 -0.4193752 -0.3867275 -0.3564746 -0.2438919 -0.1960272 0.2344297 0.2459864 0.3168945 0.3238442 0.3329826 0.3483359 0.3891353 0.4339667 0.4537160 0.4614958 0.4670500 0.4879130 0.5737150 0.6141396 0.6299509 0.6800620 0.6957933 0.8410660 0.8514960 0.8829990 0.9056682 0.9459907 1.0759462 1.1136494 1.1336838 1.1455850 1.1764728 1.1930655 1.1962001 1.2281150 1.2388244 1.2473299 1.2611199 1.2967002 1.3058439 1.3894388 1.4027435 1.4315899 1.4847336 1.5025911 1.5734047 1.6640811 1.7173570 1.8560488 1.8582559 1.8848816 1.9156321 1.9682042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.90000 7744 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845857 -3.3829918 -3.3820294 -3.3804481 -3.3764583 -3.3759110 -2.0033385 -2.0032415 -2.0032343 -2.0031535 -2.0031134 -2.0030303 -2.0023067 -2.0022715 -2.0022398 -2.0021248 -1.4568557 -0.4150277 -0.3885374 -0.3592589 -0.2439830 -0.1965444 0.2412331 0.2463280 0.3153391 0.3206878 0.3314266 0.3506685 0.3856808 0.4340157 0.4541150 0.4646108 0.4708973 0.4909351 0.5675420 0.6081945 0.6222240 0.6801745 0.6996925 0.8369737 0.8596245 0.8842469 0.9190579 0.9532984 1.0832096 1.1139440 1.1265028 1.1462487 1.1723129 1.1807686 1.1985653 1.2139870 1.2352518 1.2496732 1.2538714 1.2912520 1.2983322 1.3732149 1.4321800 1.4561218 1.4810860 1.5094038 1.5798461 1.6659683 1.7136297 1.8336724 1.8511359 1.8787820 1.9120985 1.9732269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.70000 0.90000 7745 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847919 -3.3829717 -3.3820492 -3.3802445 -3.3764788 -3.3758917 -2.0033401 -2.0032424 -2.0032356 -2.0031638 -2.0031271 -2.0030374 -2.0023041 -2.0022855 -2.0022459 -2.0021271 -1.4569567 -0.4103631 -0.3901509 -0.3625503 -0.2439594 -0.1971855 0.2466590 0.2487905 0.3140282 0.3172667 0.3296131 0.3527704 0.3826698 0.4345635 0.4540114 0.4674163 0.4735897 0.4939065 0.5631496 0.6006469 0.6136204 0.6802557 0.7060214 0.8238400 0.8708263 0.8945137 0.9359498 0.9612833 1.0867102 1.1108727 1.1186447 1.1449106 1.1564440 1.1768539 1.1992457 1.2037994 1.2265487 1.2496531 1.2552325 1.2854843 1.2966141 1.3581387 1.4525859 1.4713008 1.4917431 1.5247559 1.5880705 1.6690269 1.7077893 1.8113469 1.8298234 1.8590844 1.9315304 1.9687112 1.9943048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1225.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.72000 0.90000 7746 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849600 -3.3829549 -3.3820649 -3.3800787 -3.3764956 -3.3758759 -2.0033429 -2.0032466 -2.0032350 -2.0031767 -2.0031435 -2.0030474 -2.0023178 -2.0023092 -2.0022485 -2.0021366 -1.4570404 -0.4055146 -0.3915037 -0.3662623 -0.2438771 -0.1978419 0.2475291 0.2561010 0.3119354 0.3147330 0.3276344 0.3545747 0.3801764 0.4356788 0.4532390 0.4698029 0.4750986 0.4967084 0.5610646 0.5928918 0.6047400 0.6801214 0.7143308 0.8083928 0.8806277 0.9113541 0.9554096 0.9688494 1.0815927 1.1061356 1.1113870 1.1272842 1.1527420 1.1774504 1.1924215 1.2019833 1.2189860 1.2487905 1.2587805 1.2829807 1.2953886 1.3452219 1.4552421 1.4814742 1.5193308 1.5462745 1.5974154 1.6735784 1.6994690 1.7917841 1.8056723 1.8395429 1.9390468 1.9619628 1.9858838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.578 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.74000 0.90000 7747 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850891 -3.3829422 -3.3820773 -3.3799507 -3.3765079 -3.3758644 -2.0033408 -2.0032539 -2.0032364 -2.0031745 -2.0031416 -2.0030288 -2.0023015 -2.0022943 -2.0022471 -2.0021271 -1.4571049 -0.4006963 -0.3925282 -0.3702327 -0.2437793 -0.1984198 0.2482874 0.2632126 0.3081594 0.3141428 0.3256557 0.3560091 0.3782585 0.4373788 0.4516864 0.4716863 0.4756875 0.4991604 0.5614346 0.5858424 0.5962586 0.6798667 0.7242563 0.7925639 0.8883844 0.9327728 0.9752593 0.9765009 1.0650568 1.0953699 1.1049793 1.1125321 1.1566396 1.1769417 1.1898380 1.1988205 1.2143627 1.2471715 1.2622737 1.2834489 1.2942654 1.3349811 1.4539189 1.4871026 1.5519832 1.5681728 1.6063328 1.6777494 1.6907208 1.7763958 1.7860660 1.8163370 1.9356307 1.9546917 1.9780979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1105.913 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.18000 0.76000 0.90000 7748 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851767 -3.3829338 -3.3820853 -3.3798646 -3.3765160 -3.3758563 -2.0033438 -2.0032465 -2.0032351 -2.0031719 -2.0031419 -2.0030328 -2.0023029 -2.0022979 -2.0022422 -2.0021235 -1.4571488 -0.3964070 -0.3930667 -0.3741090 -0.2436975 -0.1988464 0.2488945 0.2693054 0.3042812 0.3142383 0.3239406 0.3570062 0.3769574 0.4395733 0.4494576 0.4729874 0.4757744 0.5010234 0.5639943 0.5797955 0.5891681 0.6796182 0.7355509 0.7771478 0.8938120 0.9570193 0.9802177 0.9979890 1.0415715 1.0740861 1.0994709 1.1106455 1.1612609 1.1760430 1.1905791 1.1937858 1.2118412 1.2453300 1.2650851 1.2851652 1.2931227 1.3277186 1.4528224 1.4901039 1.5830168 1.5864627 1.6125275 1.6682445 1.6952926 1.7650920 1.7727060 1.7923830 1.9285464 1.9497186 1.9693908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.78000 0.90000 7749 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852206 -3.3829295 -3.3820896 -3.3798216 -3.3765202 -3.3758522 -2.0033466 -2.0032461 -2.0032357 -2.0031762 -2.0031423 -2.0030452 -2.0023130 -2.0022946 -2.0022434 -2.0021270 -1.4571710 -0.3944235 -0.3922714 -0.3769531 -0.2436519 -0.1990723 0.2492325 0.2731335 0.3016041 0.3144700 0.3228813 0.3575172 0.3763030 0.4417793 0.4471669 0.4736443 0.4757311 0.5020395 0.5680285 0.5744944 0.5850203 0.6794696 0.7478076 0.7627815 0.8966289 0.9779250 0.9879434 1.0099990 1.0232216 1.0535064 1.0966008 1.1104781 1.1641470 1.1770573 1.1885669 1.1920226 1.2105574 1.2442062 1.2667329 1.2864935 1.2922861 1.3237261 1.4523021 1.4914533 1.5979364 1.6067105 1.6143982 1.6543461 1.7038630 1.7591415 1.7655471 1.7751557 1.9222945 1.9502140 1.9622978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1049.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.778 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.6 K= 1.00000 0.56000 0.92000 7750 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830304 -3.3829406 -3.3820927 -3.3820010 -3.3762832 -3.3760825 -2.0033450 -2.0032894 -2.0032220 -2.0031612 -2.0030548 -2.0030444 -2.0022933 -2.0022904 -2.0022067 -2.0021141 -1.4560472 -0.4336977 -0.3774349 -0.3508120 -0.2394498 -0.1987970 0.2132816 0.2497664 0.3274577 0.3316761 0.3353338 0.3376331 0.4102597 0.4365437 0.4391122 0.4462677 0.4512611 0.4739783 0.5851100 0.6163194 0.6506474 0.6910308 0.6916719 0.8047678 0.8758597 0.8927873 0.8990896 0.9819573 1.0394434 1.0768002 1.1341280 1.1368671 1.1616079 1.1748953 1.2068620 1.2219749 1.2378350 1.2654745 1.2931466 1.2960429 1.3296446 1.3431471 1.4058164 1.4994707 1.5243700 1.5649197 1.5788170 1.6676573 1.6681992 1.7720234 1.8269423 1.8972441 1.9307383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1607.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.413 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.92000 7751 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833275 -3.3829469 -3.3820840 -3.3817040 -3.3763161 -3.3760499 -2.0033422 -2.0032791 -2.0032187 -2.0031573 -2.0030579 -2.0030412 -2.0022906 -2.0022801 -2.0022082 -2.0021119 -1.4561619 -0.4318335 -0.3789930 -0.3512617 -0.2409235 -0.1972558 0.2157069 0.2482436 0.3251668 0.3312804 0.3371646 0.3378678 0.4057376 0.4353238 0.4445410 0.4488989 0.4521926 0.4765132 0.5880183 0.6156012 0.6481800 0.6865517 0.6932113 0.8071831 0.8722064 0.8840318 0.9018650 0.9682446 1.0461045 1.0845707 1.1358601 1.1509834 1.1593608 1.1803149 1.2134212 1.2203046 1.2451152 1.2685710 1.2909894 1.3004029 1.3198351 1.3497664 1.3929892 1.4715566 1.5118266 1.5496401 1.5704719 1.6654841 1.6934436 1.7754778 1.8585443 1.8929918 1.9342142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 911.827 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.60000 0.92000 7752 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836480 -3.3829172 -3.3821118 -3.3813829 -3.3763477 -3.3760180 -2.0033234 -2.0032705 -2.0032258 -2.0031545 -2.0030676 -2.0030345 -2.0022873 -2.0022713 -2.0022104 -2.0021098 -1.4562754 -0.4293489 -0.3807117 -0.3522794 -0.2419559 -0.1962534 0.2192211 0.2469986 0.3227359 0.3301546 0.3367115 0.3404244 0.4012439 0.4340102 0.4487693 0.4519481 0.4546457 0.4791695 0.5857833 0.6174429 0.6441748 0.6830479 0.6916840 0.8161776 0.8626063 0.8842827 0.9054206 0.9561464 1.0542160 1.0930836 1.1344896 1.1542697 1.1655566 1.1814392 1.2174242 1.2227407 1.2470186 1.2660121 1.2849061 1.3034308 1.3179529 1.3702854 1.3761441 1.4471105 1.5040347 1.5327670 1.5682345 1.6645807 1.7099625 1.7891009 1.8799672 1.8943585 1.9282362 1.9939684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 0.92000 7753 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839518 -3.3828876 -3.3821404 -3.3810809 -3.3763773 -3.3759884 -2.0033327 -2.0032591 -2.0032278 -2.0031437 -2.0030851 -2.0030243 -2.0023124 -2.0022816 -2.0022098 -2.0021103 -1.4563855 -0.4262827 -0.3825194 -0.3538695 -0.2426102 -0.1957484 0.2238438 0.2461203 0.3204176 0.3282969 0.3360247 0.3429699 0.3969241 0.4329370 0.4506335 0.4551880 0.4592033 0.4819429 0.5801194 0.6192211 0.6383309 0.6805403 0.6900480 0.8292822 0.8546313 0.8890126 0.9042643 0.9503360 1.0629839 1.1011293 1.1332317 1.1488829 1.1761537 1.1809142 1.2121409 1.2308647 1.2468424 1.2561663 1.2733364 1.2979988 1.3289187 1.3685778 1.3955869 1.4252545 1.5000739 1.5181641 1.5690668 1.6645412 1.7168116 1.8129113 1.8789906 1.8952398 1.9306552 1.9673602 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.92000 7754 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842335 -3.3828598 -3.3821667 -3.3808008 -3.3764049 -3.3759614 -2.0033406 -2.0032525 -2.0032294 -2.0031457 -2.0031058 -2.0030181 -2.0023165 -2.0022809 -2.0022191 -2.0021122 -1.4564898 -0.4226861 -0.3843390 -0.3560275 -0.2429606 -0.1956651 0.2295204 0.2456522 0.3183531 0.3257319 0.3350107 0.3454565 0.3928936 0.4321804 0.4515094 0.4584687 0.4641162 0.4848259 0.5733760 0.6180504 0.6307353 0.6788345 0.6909079 0.8423035 0.8513265 0.8933437 0.9017354 0.9523745 1.0717425 1.1072001 1.1329244 1.1435480 1.1743512 1.1891580 1.2036468 1.2323543 1.2418332 1.2494565 1.2622728 1.2961338 1.3174647 1.3872822 1.4066562 1.4234927 1.4963397 1.5096355 1.5726001 1.6651278 1.7180904 1.8403101 1.8733617 1.8754967 1.9314467 1.9492612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.92000 7755 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844877 -3.3828346 -3.3821911 -3.3805480 -3.3764304 -3.3759376 -2.0033442 -2.0032606 -2.0032451 -2.0031512 -2.0031001 -2.0030232 -2.0023176 -2.0022738 -2.0022351 -2.0021233 -1.4565859 -0.4186241 -0.3860926 -0.3587356 -0.2430844 -0.1959041 0.2361211 0.2455908 0.3166257 0.3225070 0.3336474 0.3478311 0.3892200 0.4318071 0.4519544 0.4616447 0.4683977 0.4877945 0.5670444 0.6128857 0.6223744 0.6776292 0.6949123 0.8419408 0.8609614 0.8912555 0.9110825 0.9588018 1.0796841 1.1097774 1.1320890 1.1401331 1.1714794 1.1890002 1.1965104 1.2191624 1.2388855 1.2505222 1.2550171 1.2947329 1.3030683 1.3833187 1.4218299 1.4509485 1.4907760 1.5102449 1.5786062 1.6663623 1.7164699 1.8471453 1.8570671 1.8783251 1.9012568 1.9626666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.92000 7756 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847113 -3.3828127 -3.3822119 -3.3803271 -3.3764522 -3.3759169 -2.0033341 -2.0032650 -2.0032442 -2.0031634 -2.0031101 -2.0030169 -2.0023038 -2.0022964 -2.0022436 -2.0021206 -1.4566716 -0.4141804 -0.3877072 -0.3619565 -0.2430561 -0.1963542 0.2433626 0.2459743 0.3152368 0.3187197 0.3319633 0.3500336 0.3859693 0.4318904 0.4519611 0.4645786 0.4716602 0.4907935 0.5621289 0.6047544 0.6139441 0.6765611 0.7015477 0.8328837 0.8734953 0.8956619 0.9260320 0.9666491 1.0856635 1.1086270 1.1271394 1.1400265 1.1672379 1.1720814 1.1998402 1.2058629 1.2317415 1.2521617 1.2553314 1.2909065 1.2959129 1.3665216 1.4501896 1.4705313 1.4931994 1.5184604 1.5865937 1.6681111 1.7129309 1.8238764 1.8448472 1.8646099 1.9118827 1.9667117 1.9958610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.92000 7757 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848991 -3.3827945 -3.3822304 -3.3801421 -3.3764709 -3.3758994 -2.0033445 -2.0032730 -2.0032406 -2.0031745 -2.0031240 -2.0030285 -2.0023100 -2.0022967 -2.0022471 -2.0021290 -1.4567449 -0.4094635 -0.3891170 -0.3656222 -0.2429417 -0.1969024 0.2462218 0.2514756 0.3133121 0.3153337 0.3300454 0.3519881 0.3832079 0.4324882 0.4513831 0.4671571 0.4737446 0.4937273 0.5592962 0.5958542 0.6052271 0.6755421 0.7100970 0.8195889 0.8842620 0.9084799 0.9443160 0.9744471 1.0872276 1.1039954 1.1207125 1.1350209 1.1516796 1.1703787 1.1932727 1.2023899 1.2250685 1.2527617 1.2587722 1.2858923 1.2944898 1.3511915 1.4620276 1.4834635 1.5124851 1.5362260 1.5958320 1.6710248 1.7072478 1.8023187 1.8205696 1.8473335 1.9299863 1.9617437 1.9847358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.72000 0.92000 7758 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850485 -3.3827802 -3.3822445 -3.3799951 -3.3764855 -3.3758860 -2.0033465 -2.0032764 -2.0032403 -2.0031796 -2.0031359 -2.0030276 -2.0023054 -2.0023029 -2.0022502 -2.0021267 -1.4568040 -0.4046291 -0.3902648 -0.3696130 -0.2427965 -0.1974456 0.2468719 0.2594667 0.3087532 0.3145200 0.3280352 0.3536219 0.3809991 0.4336367 0.4501124 0.4692793 0.4747856 0.4964416 0.5588890 0.5877024 0.5963545 0.6746288 0.7200950 0.8045763 0.8929006 0.9273731 0.9648074 0.9813500 1.0778641 1.1009440 1.1094357 1.1192457 1.1510519 1.1678566 1.1895414 1.1999403 1.2210045 1.2522210 1.2625514 1.2844243 1.2934267 1.3381159 1.4611945 1.4925743 1.5420420 1.5592007 1.6052198 1.6746221 1.6996421 1.7840153 1.7975120 1.8277987 1.9346840 1.9549876 1.9762010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.74000 0.92000 7759 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851565 -3.3827693 -3.3822545 -3.3798879 -3.3764954 -3.3758755 -2.0033433 -2.0032548 -2.0032356 -2.0031697 -2.0031330 -2.0030255 -2.0023054 -2.0022986 -2.0022427 -2.0021216 -1.4568472 -0.3999469 -0.3910983 -0.3736926 -0.2426626 -0.1978975 0.2474536 0.2672045 0.3034726 0.3144974 0.3261624 0.3548587 0.3793887 0.4352833 0.4482034 0.4708657 0.4751365 0.4987144 0.5608544 0.5810537 0.5878903 0.6739032 0.7312218 0.7893625 0.8993049 0.9503427 0.9859898 0.9872193 1.0577900 1.0859434 1.1016626 1.1128963 1.1544289 1.1654021 1.1905452 1.1955486 1.2191580 1.2506482 1.2662908 1.2859069 1.2923487 1.3279050 1.4596258 1.4968065 1.5738951 1.5808519 1.6127594 1.6747952 1.6949529 1.7698879 1.7801771 1.8053862 1.9301694 1.9490499 1.9678567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.76000 0.92000 7760 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852228 -3.3827630 -3.3822606 -3.3798227 -3.3765016 -3.3758694 -2.0033400 -2.0032543 -2.0032355 -2.0031732 -2.0031332 -2.0030294 -2.0023031 -2.0022967 -2.0022438 -2.0021212 -1.4568736 -0.3960392 -0.3915532 -0.3772900 -0.2425705 -0.1981948 0.2478625 0.2737571 0.2984837 0.3147233 0.3247505 0.3556297 0.3784122 0.4371346 0.4460701 0.4718450 0.4751806 0.5002534 0.5648166 0.5757868 0.5810285 0.6734339 0.7429151 0.7750565 0.9032948 0.9757886 0.9902073 1.0074951 1.0333502 1.0626412 1.1026084 1.1090239 1.1557111 1.1668397 1.1898341 1.1929012 1.2183735 1.2489997 1.2689089 1.2883709 1.2912752 1.3208046 1.4586687 1.4988240 1.5971702 1.6024320 1.6158182 1.6651329 1.6995902 1.7608637 1.7690568 1.7852513 1.9234194 1.9472067 1.9599893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1700.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.92000 7761 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852448 -3.3827609 -3.3822628 -3.3798011 -3.3765032 -3.3758674 -2.0033467 -2.0032543 -2.0032331 -2.0031743 -2.0031325 -2.0030230 -2.0023305 -2.0022950 -2.0022443 -2.0021225 -1.4568825 -0.3943697 -0.3916172 -0.3789450 -0.2425378 -0.1982984 0.2480094 0.2767609 0.2960205 0.3148601 0.3242079 0.3558924 0.3780842 0.4381540 0.4449284 0.4721712 0.4751766 0.5008019 0.5697052 0.5707547 0.5784096 0.6732724 0.7508440 0.7662323 0.9046582 0.9907158 1.0006531 1.0048531 1.0263754 1.0474432 1.1032714 1.1073602 1.1556046 1.1686724 1.1875148 1.1933418 1.2181239 1.2482804 1.2700031 1.2896637 1.2906726 1.3180778 1.4583570 1.4993999 1.6053912 1.6147251 1.6161198 1.6573357 1.7035288 1.7575756 1.7649693 1.7764540 1.9202361 1.9483782 1.9557643 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.94000 7762 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828763 -3.3827848 -3.3822498 -3.3821557 -3.3762498 -3.3761148 -2.0033274 -2.0032955 -2.0032068 -2.0031608 -2.0030472 -2.0030450 -2.0022925 -2.0022882 -2.0022032 -2.0021094 -1.4559511 -0.4350082 -0.3761604 -0.3506707 -0.2376483 -0.2008102 0.2116946 0.2516382 0.3296329 0.3312733 0.3328589 0.3381494 0.4147441 0.4345206 0.4369000 0.4441464 0.4508468 0.4717802 0.5794410 0.6182849 0.6539786 0.6860255 0.6968523 0.8063297 0.8790762 0.8964302 0.9040898 0.9937381 1.0386128 1.0661768 1.1233079 1.1321930 1.1578432 1.1684467 1.2038230 1.2231025 1.2244734 1.2653271 1.2932559 1.2972622 1.3237378 1.3577550 1.4144138 1.5297984 1.5399256 1.5742736 1.5959699 1.6388287 1.6696413 1.7730715 1.7949434 1.9008998 1.9209803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.526 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.94000 7763 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831778 -3.3827917 -3.3822406 -3.3818548 -3.3762828 -3.3760826 -2.0033286 -2.0032854 -2.0032154 -2.0031569 -2.0030515 -2.0030425 -2.0022912 -2.0022820 -2.0022053 -2.0021127 -1.4560294 -0.4335925 -0.3774023 -0.3510642 -0.2393680 -0.1987395 0.2133044 0.2496622 0.3272345 0.3316403 0.3352522 0.3380674 0.4101134 0.4344539 0.4410186 0.4464557 0.4511936 0.4740602 0.5831684 0.6170696 0.6518128 0.6886119 0.6906447 0.8076203 0.8760397 0.8850880 0.9076248 0.9821507 1.0437482 1.0734954 1.1290503 1.1427239 1.1557991 1.1774757 1.2091357 1.2218994 1.2376656 1.2644362 1.2923866 1.2990806 1.3224298 1.3526178 1.4033400 1.4998445 1.5261437 1.5668525 1.5771490 1.6644101 1.6710524 1.7717419 1.8263513 1.8957844 1.9301942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.778 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.58000 0.94000 7764 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835063 -3.3827617 -3.3822695 -3.3815266 -3.3763153 -3.3760506 -2.0033458 -2.0032794 -2.0032225 -2.0031576 -2.0030564 -2.0030399 -2.0022884 -2.0022756 -2.0022073 -2.0021119 -1.4561089 -0.4315372 -0.3788473 -0.3520206 -0.2406140 -0.1972205 0.2160143 0.2479383 0.3246221 0.3311937 0.3377031 0.3380103 0.4054560 0.4328807 0.4459545 0.4492909 0.4525847 0.4764787 0.5827588 0.6181103 0.6477366 0.6851407 0.6881740 0.8156248 0.8657780 0.8834690 0.9130949 0.9695690 1.0507580 1.0823968 1.1284328 1.1501266 1.1578199 1.1812504 1.2176676 1.2197791 1.2457935 1.2625078 1.2898247 1.3069388 1.3106987 1.3665837 1.3877234 1.4721429 1.5166560 1.5514275 1.5703788 1.6660661 1.6933597 1.7765438 1.8545825 1.8920711 1.9307295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 765.284 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.144 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.94000 7765 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838198 -3.3827312 -3.3822987 -3.3812134 -3.3763459 -3.3760194 -2.0033258 -2.0032722 -2.0032214 -2.0031584 -2.0030692 -2.0030263 -2.0022856 -2.0022712 -2.0022085 -2.0021087 -1.4561877 -0.4288738 -0.3804331 -0.3535419 -0.2414379 -0.1962371 0.2198929 0.2465746 0.3221220 0.3298857 0.3376523 0.3401937 0.4009615 0.4315284 0.4485431 0.4523986 0.4562742 0.4790469 0.5785615 0.6201847 0.6412653 0.6809235 0.6868983 0.8285500 0.8560708 0.8872049 0.9151242 0.9606523 1.0588278 1.0917953 1.1269391 1.1454247 1.1711267 1.1801259 1.2161480 1.2267001 1.2489513 1.2571455 1.2798322 1.2976061 1.3265183 1.3728606 1.3888026 1.4472403 1.5113574 1.5345612 1.5702564 1.6662231 1.7092352 1.7915567 1.8706628 1.8949595 1.9222989 1.9825158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.94000 7766 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841138 -3.3827026 -3.3823268 -3.3809225 -3.3763743 -3.3759910 -2.0033461 -2.0032610 -2.0032293 -2.0031481 -2.0030858 -2.0030160 -2.0023165 -2.0022827 -2.0022095 -2.0021093 -1.4562642 -0.4256460 -0.3820881 -0.3556235 -0.2419091 -0.1957365 0.2249353 0.2456265 0.3198770 0.3277035 0.3369305 0.3426527 0.3967305 0.4304602 0.4495087 0.4556024 0.4611753 0.4817540 0.5725175 0.6205646 0.6324782 0.6773125 0.6880259 0.8431594 0.8508347 0.8934566 0.9111497 0.9594934 1.0671281 1.1000931 1.1263186 1.1408466 1.1753676 1.1835366 1.2095858 1.2318102 1.2475441 1.2503001 1.2652746 1.2953916 1.3274643 1.3777749 1.4151148 1.4255760 1.5081668 1.5210814 1.5729317 1.6666513 1.7161291 1.8161099 1.8697307 1.8885011 1.9278581 1.9495980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.64000 0.94000 7767 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843826 -3.3826764 -3.3823528 -3.3806550 -3.3764008 -3.3759656 -2.0033468 -2.0032696 -2.0032362 -2.0031471 -2.0030900 -2.0030266 -2.0023203 -2.0022780 -2.0022317 -2.0021184 -1.4563365 -0.4219105 -0.3837365 -0.3582499 -0.2421054 -0.1956344 0.2310656 0.2451098 0.3179763 0.3246813 0.3358079 0.3450505 0.3928528 0.4297328 0.4499309 0.4587778 0.4658068 0.4845937 0.5662798 0.6170160 0.6228976 0.6745892 0.6920530 0.8446827 0.8614347 0.9002071 0.9071113 0.9645424 1.0749087 1.1053072 1.1277997 1.1366884 1.1711597 1.1917345 1.1991735 1.2247390 1.2410079 1.2516124 1.2560927 1.2943999 1.3133622 1.3917253 1.4169139 1.4435465 1.5028886 1.5157370 1.5782073 1.6674088 1.7176993 1.8429079 1.8599722 1.8723882 1.9143220 1.9448181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.94000 7768 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846219 -3.3826531 -3.3823762 -3.3804180 -3.3764244 -3.3759431 -2.0033410 -2.0032769 -2.0032502 -2.0031595 -2.0030996 -2.0030245 -2.0023156 -2.0022774 -2.0022338 -2.0021228 -1.4564026 -0.4177383 -0.3853038 -0.3613902 -0.2421058 -0.1958275 0.2381333 0.2450013 0.3164610 0.3208797 0.3343039 0.3473284 0.3893795 0.4294098 0.4499677 0.4617829 0.4695934 0.4875301 0.5610050 0.6082515 0.6150265 0.6724528 0.6986308 0.8394743 0.8759425 0.9011246 0.9173135 0.9720576 1.0814211 1.1065710 1.1295258 1.1333188 1.1675406 1.1811937 1.1986832 1.2102260 1.2349831 1.2533391 1.2554307 1.2936448 1.3004986 1.3781763 1.4420679 1.4681814 1.4996327 1.5180631 1.5857454 1.6682925 1.7164516 1.8358283 1.8553901 1.8698329 1.8923708 1.9567851 1.9957539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.68000 0.94000 7769 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848281 -3.3826330 -3.3823956 -3.3802153 -3.3764449 -3.3759238 -2.0033402 -2.0032801 -2.0032460 -2.0031737 -2.0031077 -2.0030124 -2.0023061 -2.0023004 -2.0022432 -2.0021226 -1.4564609 -0.4132225 -0.3867208 -0.3649897 -0.2419846 -0.1962044 0.2448496 0.2463157 0.3150890 0.3166176 0.3325037 0.3494140 0.3863736 0.4295495 0.4495173 0.4644997 0.4722729 0.4904907 0.5575141 0.5978893 0.6071175 0.6706654 0.7071230 0.8297778 0.8880915 0.9085257 0.9337133 0.9799904 1.0857968 1.1037885 1.1266065 1.1322457 1.1606865 1.1656308 1.1959233 1.2023002 1.2289518 1.2552234 1.2587431 1.2905194 1.2944380 1.3612017 1.4661938 1.4809460 1.5113284 1.5286007 1.5948822 1.6697422 1.7133564 1.8136548 1.8368391 1.8531112 1.9110761 1.9598579 1.9820067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.94000 7770 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3826163 -3.3824116 -3.3800490 -3.3764610 -3.3759078 -2.0033431 -2.0032714 -2.0032374 -2.0031703 -2.0031170 -2.0030162 -2.0023057 -2.0023030 -2.0022384 -2.0021189 -1.4565097 -0.4084875 -0.3879271 -0.3689563 -0.2418072 -0.1966557 0.2454697 0.2544446 0.3106675 0.3151354 0.3305311 0.3512290 0.3838957 0.4301916 0.4484668 0.4668223 0.4738453 0.4933574 0.5563012 0.5883450 0.5984598 0.6691582 0.7170222 0.8166912 0.8976728 0.9236473 0.9532247 0.9873009 1.0857482 1.0968877 1.1201543 1.1247990 1.1487297 1.1616163 1.1899873 1.2008243 1.2256806 1.2563065 1.2628634 1.2867484 1.2933997 1.3457660 1.4688432 1.4957288 1.5330186 1.5506209 1.6045249 1.6718999 1.7082747 1.7936601 1.8115807 1.8365581 1.9267904 1.9550107 1.9717399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.72000 0.94000 7771 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851266 -3.3826043 -3.3824238 -3.3799218 -3.3764736 -3.3758963 -2.0033494 -2.0032760 -2.0032370 -2.0031746 -2.0031282 -2.0030244 -2.0023083 -2.0023057 -2.0022423 -2.0021213 -1.4565476 -0.4037262 -0.3888728 -0.3731234 -0.2416269 -0.1970856 0.2459337 0.2630208 0.3046887 0.3149505 0.3285769 0.3526882 0.3819913 0.4313153 0.4468170 0.4686558 0.4745503 0.4959298 0.5574808 0.5804504 0.5895961 0.6679560 0.7279514 0.8022857 0.9049279 0.9441726 0.9744662 0.9933427 1.0725008 1.0931241 1.0996191 1.1209467 1.1490493 1.1562009 1.1902516 1.1969504 1.2244693 1.2555879 1.2669738 1.2866795 1.2923921 1.3323778 1.4666663 1.5028091 1.5622501 1.5752301 1.6131670 1.6738818 1.7022453 1.7770131 1.7903690 1.8168523 1.9291626 1.9484776 1.9637151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.94000 7772 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852136 -3.3825958 -3.3824320 -3.3798355 -3.3764817 -3.3758881 -2.0033458 -2.0032731 -2.0032353 -2.0031710 -2.0031282 -2.0030224 -2.0023079 -2.0023045 -2.0022413 -2.0021211 -1.4565734 -0.3993174 -0.3895163 -0.3771339 -0.2414841 -0.1974165 0.2463280 0.2714217 0.2981596 0.3151051 0.3269238 0.3537155 0.3807011 0.4327560 0.4448508 0.4699253 0.4747667 0.4979345 0.5608312 0.5747410 0.5811281 0.6671147 0.7393869 0.7881345 0.9099090 0.9681834 0.9955184 0.9984211 1.0502211 1.0728170 1.0959065 1.1192759 1.1464767 1.1581346 1.1911682 1.1932794 1.2243309 1.2540306 1.2707317 1.2893772 1.2915427 1.3216840 1.4650681 1.5057592 1.5901510 1.5977563 1.6183658 1.6719604 1.6998583 1.7650025 1.7751079 1.7964058 1.9241584 1.9443868 1.9562048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.22000 0.76000 0.94000 7773 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852582 -3.3825921 -3.3824361 -3.3797921 -3.3764856 -3.3758842 -2.0033489 -2.0032849 -2.0032334 -2.0031813 -2.0031319 -2.0030093 -2.0023393 -2.0022977 -2.0022441 -2.0021195 -1.4565866 -0.3962197 -0.3898286 -0.3800457 -0.2414060 -0.1975956 0.2465535 0.2785206 0.2920445 0.3153116 0.3259351 0.3542463 0.3800526 0.4339652 0.4433011 0.4705728 0.4748068 0.4990484 0.5658356 0.5712502 0.5740475 0.6666795 0.7493505 0.7767134 0.9124722 0.9935341 0.9999217 1.0140935 1.0277175 1.0510698 1.0962465 1.1184077 1.1436565 1.1618926 1.1876991 1.1942151 1.2245809 1.2526597 1.2730056 1.2900278 1.2933579 1.3146752 1.4642977 1.5068918 1.6079542 1.6161822 1.6179204 1.6648868 1.7025337 1.7585243 1.7665933 1.7820961 1.9193096 1.9444221 1.9500514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 704.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 0.96000 7774 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826281 -3.3824072 -3.3823119 -3.3762160 -3.3761479 -2.0033232 -2.0032916 -2.0032078 -2.0031603 -2.0030496 -2.0030411 -2.0022942 -2.0022886 -2.0021837 -2.0021084 -1.4558932 -0.4358616 -0.3752192 -0.3505851 -0.2355632 -0.2033797 0.2109504 0.2539569 0.3299984 0.3303006 0.3320888 0.3382995 0.4192785 0.4299319 0.4376040 0.4424425 0.4509339 0.4698074 0.5739380 0.6204228 0.6563224 0.6803181 0.7038073 0.8088078 0.8827825 0.9015284 0.9085474 1.0012279 1.0396058 1.0568364 1.1116624 1.1275750 1.1522005 1.1611381 1.2015083 1.2104298 1.2237173 1.2674371 1.2936520 1.2984323 1.3182744 1.3728675 1.4223999 1.5564339 1.5579494 1.5841867 1.6079667 1.6185402 1.6716160 1.7625538 1.7780550 1.9049060 1.9076624 1.9929781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 268.231 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 0.96000 7775 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3830251 -3.3826351 -3.3823985 -3.3820086 -3.3762496 -3.3761149 -2.0033277 -2.0032952 -2.0032067 -2.0031609 -2.0030467 -2.0030446 -2.0022924 -2.0022881 -2.0022027 -2.0021093 -1.4559335 -0.4349055 -0.3761217 -0.3509210 -0.2375442 -0.2007872 0.2117190 0.2515199 0.3293314 0.3311788 0.3328571 0.3386604 0.4145365 0.4323545 0.4389530 0.4443954 0.4507227 0.4718092 0.5780101 0.6187657 0.6544745 0.6836886 0.6964696 0.8089201 0.8802777 0.8875548 0.9131888 0.9937020 1.0429385 1.0627111 1.1208634 1.1350075 1.1495403 1.1740137 1.2056453 1.2229671 1.2237906 1.2653394 1.2930235 1.2992333 1.3207178 1.3624814 1.4121577 1.5298409 1.5419940 1.5752933 1.5951495 1.6380022 1.6705484 1.7729416 1.7941784 1.8982458 1.9222168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 987.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.694 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.56000 0.96000 7776 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833599 -3.3826048 -3.3824277 -3.3816739 -3.3762821 -3.3760824 -2.0033211 -2.0032849 -2.0032121 -2.0031567 -2.0030485 -2.0030401 -2.0022859 -2.0022779 -2.0022043 -2.0021084 -1.4559766 -0.4332954 -0.3772587 -0.3518151 -0.2390299 -0.1987404 0.2135621 0.2492982 0.3265389 0.3315879 0.3351974 0.3390437 0.4097085 0.4313988 0.4434532 0.4469788 0.4512109 0.4739606 0.5789669 0.6189145 0.6506849 0.6822639 0.6913440 0.8155568 0.8700404 0.8836902 0.9201279 0.9824726 1.0482121 1.0717196 1.1223555 1.1428551 1.1489628 1.1819598 1.2133363 1.2215197 1.2366056 1.2627030 1.2922199 1.3062345 1.3119856 1.3668606 1.3977183 1.5007569 1.5308534 1.5697545 1.5757231 1.6620434 1.6749345 1.7725509 1.8232732 1.8931551 1.9296870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 0.96000 7777 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836826 -3.3825741 -3.3824577 -3.3813521 -3.3763135 -3.3760507 -2.0033263 -2.0032769 -2.0032119 -2.0031618 -2.0030600 -2.0030346 -2.0022869 -2.0022751 -2.0022054 -2.0021101 -1.4560214 -0.4310562 -0.3785812 -0.3532668 -0.2400577 -0.1972505 0.2165931 0.2474161 0.3238650 0.3310543 0.3375582 0.3390953 0.4050267 0.4300001 0.4467124 0.4499039 0.4537009 0.4762793 0.5762824 0.6205952 0.6442125 0.6782430 0.6887239 0.8276372 0.8586609 0.8865031 0.9250367 0.9719341 1.0550053 1.0820788 1.1208589 1.1382224 1.1625715 1.1826913 1.2187319 1.2227176 1.2441958 1.2587976 1.2875839 1.2986004 1.3208374 1.3811290 1.3841361 1.4734976 1.5238736 1.5528305 1.5724636 1.6674165 1.6939113 1.7786983 1.8472247 1.8918481 1.9265197 1.9939537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 771.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.60000 0.96000 7778 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839874 -3.3825445 -3.3824879 -3.3810504 -3.3763432 -3.3760215 -2.0033531 -2.0032749 -2.0032306 -2.0031554 -2.0030819 -2.0030256 -2.0023147 -2.0022888 -2.0022082 -2.0021171 -1.4560669 -0.4282247 -0.3800260 -0.3552701 -0.2406883 -0.1962889 0.2208529 0.2459474 0.3214560 0.3294953 0.3387084 0.3399561 0.4006048 0.4287396 0.4478144 0.4529742 0.4582786 0.4787624 0.5711784 0.6217695 0.6349133 0.6740511 0.6888386 0.8429411 0.8512791 0.8916000 0.9243093 0.9673541 1.0623655 1.0923613 1.1194165 1.1337206 1.1752401 1.1796982 1.2138340 1.2295054 1.2457529 1.2540594 1.2723665 1.2949564 1.3322417 1.3730592 1.4079754 1.4489638 1.5200003 1.5360055 1.5740882 1.6684310 1.7089587 1.7948909 1.8582178 1.8962221 1.9164218 1.9668797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.62000 0.96000 7779 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842697 -3.3825166 -3.3825158 -3.3807697 -3.3763708 -3.3759947 -2.0033501 -2.0032780 -2.0032394 -2.0031498 -2.0030660 -2.0030179 -2.0023211 -2.0022767 -2.0022212 -2.0021139 -1.4561115 -0.4248486 -0.3815216 -0.3578105 -0.2409952 -0.1957908 0.2263124 0.2449256 0.3193899 0.3269252 0.3378718 0.3423523 0.3965332 0.4277467 0.4481393 0.4560876 0.4631286 0.4814158 0.5652681 0.6201598 0.6239653 0.6706211 0.6918936 0.8463717 0.8607888 0.8987975 0.9180890 0.9704322 1.0696038 1.1004021 1.1199209 1.1303244 1.1746858 1.1864740 1.2063238 1.2285555 1.2413460 1.2530605 1.2596014 1.2941860 1.3234622 1.3872177 1.4296099 1.4358179 1.5163304 1.5246141 1.5788732 1.6690124 1.7160488 1.8198493 1.8555164 1.8862774 1.9247791 1.9326175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 0.96000 7780 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845248 -3.3825401 -3.3824922 -3.3805174 -3.3763955 -3.3759700 -2.0033362 -2.0032819 -2.0032347 -2.0031541 -2.0030685 -2.0030182 -2.0023242 -2.0022761 -2.0022231 -2.0021129 -1.4561540 -0.4209905 -0.3829942 -0.3608625 -0.2410592 -0.1956667 0.2328729 0.2443391 0.3177219 0.3233945 0.3366026 0.3446840 0.3928624 0.4270961 0.4481141 0.4590989 0.4673734 0.4842128 0.5598129 0.6109596 0.6168081 0.6678540 0.6977120 0.8433862 0.8774658 0.9076704 0.9136765 0.9773917 1.0758743 1.1042329 1.1224354 1.1282715 1.1697781 1.1900344 1.1975677 1.2161636 1.2357574 1.2545703 1.2566251 1.2940002 1.3091572 1.3900078 1.4355425 1.4625713 1.5100837 1.5225841 1.5858946 1.6693714 1.7182769 1.8411262 1.8497437 1.8704515 1.8986938 1.9405100 1.9934767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 696.365 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.66000 0.96000 7781 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847483 -3.3825612 -3.3824710 -3.3802971 -3.3764171 -3.3759491 -2.0033383 -2.0032766 -2.0032474 -2.0031609 -2.0030978 -2.0030147 -2.0023098 -2.0023034 -2.0022315 -2.0021138 -1.4561928 -0.4167299 -0.3843728 -0.3643810 -0.2409602 -0.1958101 0.2403579 0.2441522 0.3164572 0.3189902 0.3349732 0.3468782 0.3896361 0.4268450 0.4476977 0.4618944 0.4706337 0.4871089 0.5557690 0.5992942 0.6099039 0.6655242 0.7057115 0.8377429 0.8917236 0.9123364 0.9241313 0.9853357 1.0804868 1.1041842 1.1241484 1.1267229 1.1658216 1.1729133 1.1992826 1.2026702 1.2305052 1.2567943 1.2590196 1.2935213 1.2979596 1.3743548 1.4625065 1.4799021 1.5141930 1.5261660 1.5945629 1.6696959 1.7177298 1.8237006 1.8518559 1.8599367 1.8884141 1.9508092 1.9800010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 0.96000 7782 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849358 -3.3825791 -3.3824526 -3.3801124 -3.3764357 -3.3759310 -2.0033420 -2.0032729 -2.0032417 -2.0031675 -2.0031052 -2.0030040 -2.0023238 -2.0022863 -2.0022344 -2.0021132 -1.4562268 -0.4121697 -0.3855932 -0.3682927 -0.2407716 -0.1961111 0.2441301 0.2487121 0.3134553 0.3159191 0.3330987 0.3488526 0.3869134 0.4270422 0.4467878 0.4643625 0.4727805 0.4900107 0.5537702 0.5885411 0.6016024 0.6635412 0.7152861 0.8278452 0.9025622 0.9224652 0.9419528 0.9929199 1.0833134 1.0995978 1.1225855 1.1234821 1.1541013 1.1617424 1.1915979 1.2011228 1.2278957 1.2590345 1.2631043 1.2902277 1.2937692 1.3572876 1.4763511 1.4935544 1.5288487 1.5429971 1.6042177 1.6704667 1.7152103 1.8037011 1.8278619 1.8436177 1.9096178 1.9533957 1.9666140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 0.96000 7783 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850858 -3.3825935 -3.3824383 -3.3799655 -3.3764503 -3.3759178 -2.0033503 -2.0032850 -2.0032364 -2.0031768 -2.0031128 -2.0030027 -2.0023112 -2.0023029 -2.0022368 -2.0021155 -1.4562545 -0.4074588 -0.3866004 -0.3724749 -0.2405570 -0.1964662 0.2443881 0.2574639 0.3073541 0.3155460 0.3311438 0.3505194 0.3847380 0.4276930 0.4453446 0.4664006 0.4739378 0.4927613 0.5540927 0.5793518 0.5927028 0.6619123 0.7259594 0.8151194 0.9106086 0.9394917 0.9624835 0.9994169 1.0823921 1.0898565 1.1083796 1.1212767 1.1471133 1.1540118 1.1899880 1.1982314 1.2276565 1.2597993 1.2674185 1.2879542 1.2929156 1.3415093 1.4740176 1.5073328 1.5504724 1.5693685 1.6135827 1.6716276 1.7108949 1.7858085 1.8033385 1.8263890 1.9225137 1.9487777 1.9573387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 0.96000 7784 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851944 -3.3826038 -3.3824286 -3.3798588 -3.3764608 -3.3759080 -2.0033522 -2.0032921 -2.0032358 -2.0031789 -2.0031245 -2.0030209 -2.0023112 -2.0023107 -2.0022408 -2.0021208 -1.4562751 -0.4028526 -0.3873504 -0.3766915 -0.2403666 -0.1967875 0.2446747 0.2664874 0.3003985 0.3155834 0.3293496 0.3517899 0.3831542 0.4287094 0.4435308 0.4679257 0.4744177 0.4951220 0.5566328 0.5722467 0.5839000 0.6606935 0.7372193 0.8015630 0.9163923 0.9611244 0.9841350 1.0044682 1.0663069 1.0816597 1.0908068 1.1217043 1.1437989 1.1514006 1.1918790 1.1938922 1.2282217 1.2587811 1.2719192 1.2897531 1.2920503 1.3277181 1.4714734 1.5122038 1.5783643 1.5942179 1.6207210 1.6725508 1.7063904 1.7714526 1.7839765 1.8070640 1.9232000 1.9426637 1.9506938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.824 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 0.96000 7785 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852603 -3.3826099 -3.3824223 -3.3797936 -3.3764666 -3.3759018 -2.0033472 -2.0032915 -2.0032322 -2.0031784 -2.0031243 -2.0030048 -2.0023263 -2.0023033 -2.0022407 -2.0021182 -1.4562878 -0.3989348 -0.3878101 -0.3803733 -0.2402374 -0.1970077 0.2448970 0.2754882 0.2927266 0.3157896 0.3280355 0.3525900 0.3821938 0.4297882 0.4418437 0.4688721 0.4745683 0.4967607 0.5609418 0.5677090 0.5758321 0.6599383 0.7478767 0.7892597 0.9199561 0.9850846 1.0042813 1.0092422 1.0431632 1.0593377 1.0897931 1.1244510 1.1357770 1.1560387 1.1887935 1.1946527 1.2291858 1.2572351 1.2756213 1.2902988 1.2954814 1.3164057 1.4700035 1.5140725 1.6022812 1.6141751 1.6230136 1.6713240 1.7044468 1.7621515 1.7709164 1.7901466 1.9189482 1.9399087 1.9450097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.76000 0.96000 7786 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852827 -3.3826119 -3.3824203 -3.3797714 -3.3764682 -3.3758997 -2.0033446 -2.0032917 -2.0032286 -2.0031774 -2.0031228 -2.0029922 -2.0023432 -2.0022995 -2.0022401 -2.0021156 -1.4562921 -0.3971729 -0.3879628 -0.3820585 -0.2401918 -0.1970857 0.2449803 0.2832856 0.2853872 0.3159037 0.3275424 0.3528632 0.3818724 0.4302978 0.4411035 0.4691932 0.4746021 0.4973534 0.5647897 0.5661279 0.5707453 0.6596825 0.7534199 0.7831299 0.9211667 1.0011369 1.0142526 1.0142677 1.0281052 1.0438864 1.0899171 1.1288843 1.1295232 1.1582509 1.1867679 1.1954601 1.2297026 1.2564364 1.2771597 1.2898076 1.2997407 1.3101972 1.4695269 1.5145786 1.6150858 1.6193891 1.6234668 1.6691931 1.7047757 1.7589137 1.7660331 1.7830203 1.9166940 1.9408971 1.9412355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1746.844 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 762.259 Mflops Seclr4(Backtransform (CPU)) : 0.010 809.200 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.50000 0.98000 7787 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3825638 -3.3825637 -3.3824709 -3.3824689 -3.3761821 -3.3761817 -2.0033203 -2.0032957 -2.0032085 -2.0031595 -2.0030380 -2.0030302 -2.0022953 -2.0022885 -2.0021776 -2.0021041 -1.4558742 -0.4362500 -0.3746265 -0.3505569 -0.2331973 -0.2064714 0.2110381 0.2567075 0.3277976 0.3281600 0.3343235 0.3380763 0.4238481 0.4253600 0.4387146 0.4411956 0.4514890 0.4680885 0.5688496 0.6227784 0.6579520 0.6740736 0.7119462 0.8121162 0.8868726 0.9078950 0.9123098 1.0036799 1.0390153 1.0519472 1.0997627 1.1229847 1.1453107 1.1535215 1.1974132 1.2012315 1.2239181 1.2697837 1.2938638 1.2996318 1.3134031 1.3873735 1.4305257 1.5734042 1.5735536 1.5792940 1.6066792 1.6409781 1.6736307 1.7333518 1.7834435 1.8918239 1.9095846 1.9813939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1268.858 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.983 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.52000 0.98000 7788 MATRIX SIZE 682 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3828704 -3.3825563 -3.3824781 -3.3821638 -3.3762159 -3.3761479 -2.0033233 -2.0032917 -2.0032076 -2.0031603 -2.0030491 -2.0030407 -2.0022941 -2.0022886 -2.0021836 -2.0021082 -1.4558755 -0.4357604 -0.3751769 -0.3508344 -0.2354411 -0.2033801 0.2109679 0.2538105 0.3295762 0.3308029 0.3314943 0.3389650 0.4189848 0.4288184 0.4386504 0.4427788 0.4507815 0.4697851 0.5729358 0.6207110 0.6562852 0.6780497 0.7040013 0.8110702 0.8842947 0.8918109 0.9184832 1.0010170 1.0441720 1.0529206 1.1109387 1.1285090 1.1417921 1.1695000 1.2031421 1.2098660 1.2236362 1.2676089 1.2936256 1.2998971 1.3169323 1.3753241 1.4204223 1.5548403 1.5615299 1.5848603 1.6077106 1.6174787 1.6729099 1.7623259 1.7775226 1.8975687 1.9141195 1.9931097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1857.772 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1052.737 Mflops Seclr4(Backtransform (CPU)) : 0.020 399.994 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.54000 0.98000 7789 MATRIX SIZE 681 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3832099 -3.3825864 -3.3824476 -3.3818249 -3.3762488 -3.3761146 -2.0033209 -2.0032833 -2.0032042 -2.0031558 -2.0030444 -2.0030430 -2.0022897 -2.0022819 -2.0021839 -2.0021048 -1.4558807 -0.4346073 -0.3759815 -0.3516663 -0.2371812 -0.2008114 0.2119142 0.2510804 0.3284436 0.3309709 0.3330816 0.3398456 0.4139624 0.4292824 0.4416623 0.4450914 0.4505088 0.4716450 0.5747988 0.6200259 0.6528576 0.6772979 0.6979724 0.8160756 0.8751803 0.8850034 0.9265569 0.9931365 1.0471080 1.0613339 1.1160868 1.1347122 1.1390515 1.1815425 1.2092782 1.2226466 1.2237264 1.2650102 1.2933700 1.3047051 1.3140584 1.3719078 1.4066624 1.5301783 1.5468596 1.5773299 1.5941829 1.6368956 1.6741856 1.7738910 1.7914133 1.8931221 1.9253018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2678.493 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.701 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.040 205.286 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.56000 0.98000 7790 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835408 -3.3826176 -3.3824164 -3.3814955 -3.3762813 -3.3760832 -2.0033362 -2.0032913 -2.0032140 -2.0031598 -2.0030466 -2.0030401 -2.0022855 -2.0022787 -2.0022046 -2.0021090 -1.4558893 -0.4328095 -0.3770063 -0.3530483 -0.2384383 -0.1988024 0.2140319 0.2486563 0.3256180 0.3315148 0.3351846 0.3403275 0.4090863 0.4282346 0.4451637 0.4477879 0.4516919 0.4736801 0.5734769 0.6209657 0.6467339 0.6736717 0.6941302 0.8267182 0.8622807 0.8871983 0.9336299 0.9829541 1.0517247 1.0724826 1.1153944 1.1294373 1.1522156 1.1849816 1.2183619 1.2208477 1.2345451 1.2616423 1.2920500 1.3020478 1.3160608 1.3822141 1.3899607 1.5022362 1.5375283 1.5722894 1.5759030 1.6607577 1.6792875 1.7745274 1.8175628 1.8902763 1.9290635 1.9994263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.640 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.771 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.58000 0.98000 7791 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838551 -3.3826489 -3.3823858 -3.3811825 -3.3763118 -3.3760522 -2.0033303 -2.0032819 -2.0032169 -2.0031673 -2.0030548 -2.0030308 -2.0022894 -2.0022758 -2.0022038 -2.0021099 -1.4559009 -0.4303959 -0.3781993 -0.3549730 -0.2392594 -0.1973500 0.2174050 0.2466355 0.3230720 0.3308554 0.3374207 0.3403180 0.4044824 0.4269574 0.4465065 0.4506891 0.4555324 0.4759091 0.5694525 0.6222650 0.6374622 0.6695515 0.6927860 0.8414197 0.8531880 0.8914211 0.9365953 0.9757475 1.0578127 1.0842304 1.1134218 1.1246223 1.1660718 1.1838714 1.2173394 1.2267132 1.2394917 1.2585209 1.2811367 1.2949950 1.3310457 1.3752767 1.4022162 1.4757773 1.5321101 1.5535768 1.5766000 1.6692822 1.6950181 1.7819370 1.8369220 1.8923415 1.9222770 1.9814676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.60000 0.98000 7792 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841501 -3.3826774 -3.3823572 -3.3808917 -3.3763399 -3.3760247 -2.0033569 -2.0032884 -2.0032209 -2.0031625 -2.0030730 -2.0030155 -2.0023213 -2.0022896 -2.0022234 -2.0021133 -1.4559147 -0.4274083 -0.3794970 -0.3574258 -0.2397121 -0.1964131 0.2220461 0.2450628 0.3208631 0.3289735 0.3397601 0.3398128 0.4002259 0.4258082 0.4466682 0.4536576 0.4604011 0.4783233 0.5640614 0.6219048 0.6258645 0.6659688 0.6943158 0.8479112 0.8587490 0.8973600 0.9324209 0.9762755 1.0641727 1.0947583 1.1122319 1.1213122 1.1785046 1.1800608 1.2116533 1.2295159 1.2385041 1.2565021 1.2656626 1.2944891 1.3318063 1.3788218 1.4275771 1.4529030 1.5290119 1.5375326 1.5804221 1.6709021 1.7093622 1.7990009 1.8441389 1.8985998 1.9107891 1.9510748 1.9994955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.62000 0.98000 7793 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844189 -3.3827036 -3.3823318 -3.3806244 -3.3763657 -3.3759988 -2.0033430 -2.0032899 -2.0032347 -2.0031510 -2.0030584 -2.0030029 -2.0023191 -2.0022791 -2.0022129 -2.0021071 -1.4559297 -0.4238995 -0.3808288 -0.3603841 -0.2398740 -0.1959184 0.2278976 0.2439534 0.3190459 0.3259550 0.3388187 0.3421253 0.3963738 0.4249133 0.4464769 0.4566066 0.4649956 0.4809240 0.5586092 0.6131315 0.6188241 0.6629244 0.6988306 0.8455397 0.8769489 0.9050308 0.9251407 0.9824371 1.0699173 1.1009830 1.1132382 1.1209738 1.1747978 1.1883183 1.2025144 1.2221471 1.2343180 1.2566492 1.2588654 1.2943280 1.3182824 1.3934089 1.4407871 1.4551444 1.5234693 1.5296994 1.5867665 1.6712259 1.7169755 1.8240659 1.8402148 1.8844168 1.9168619 1.9220216 1.9889954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.110 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.64000 0.98000 7794 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846598 -3.3827267 -3.3823092 -3.3803882 -3.3763893 -3.3759755 -2.0033456 -2.0032914 -2.0032315 -2.0031606 -2.0030681 -2.0030174 -2.0023251 -2.0022791 -2.0022165 -2.0021105 -1.4559451 -0.4199382 -0.3821239 -0.3638106 -0.2398279 -0.1957709 0.2348379 0.2432698 0.3176563 0.3218819 0.3374131 0.3444043 0.3929535 0.4243482 0.4459988 0.4594088 0.4687841 0.4836722 0.5541280 0.6005945 0.6128621 0.6602552 0.7059184 0.8429725 0.8941404 0.9151769 0.9215707 0.9902953 1.0743556 1.1023074 1.1147355 1.1230008 1.1699251 1.1833966 1.1984589 1.2076543 1.2299680 1.2585244 1.2597429 1.2942104 1.3048703 1.3880078 1.4558227 1.4784178 1.5198593 1.5298161 1.5949128 1.6708066 1.7198830 1.8280657 1.8511529 1.8672165 1.8847130 1.9359452 1.9772261 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.66000 0.98000 7795 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848655 -3.3827465 -3.3822897 -3.3801852 -3.3764096 -3.3759562 -2.0033449 -2.0032934 -2.0032464 -2.0031724 -2.0030959 -2.0030123 -2.0023094 -2.0023072 -2.0022317 -2.0021156 -1.4559597 -0.4156127 -0.3833151 -0.3676456 -0.2396529 -0.1958635 0.2425691 0.2430658 0.3165103 0.3170419 0.3356956 0.3465178 0.3900125 0.4241703 0.4451368 0.4619572 0.4715252 0.4865099 0.5513968 0.5888991 0.6049936 0.6579120 0.7149164 0.8370043 0.9073092 0.9245670 0.9313785 0.9980160 1.0772666 1.1007658 1.1161009 1.1214986 1.1646420 1.1661276 1.1949958 1.2006487 1.2277556 1.2609102 1.2633618 1.2937924 1.2953114 1.3715546 1.4815911 1.4873515 1.5310916 1.5371342 1.6042856 1.6703387 1.7201617 1.8116202 1.8452889 1.8515968 1.8868042 1.9443276 1.9644278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.68000 0.98000 7796 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850343 -3.3827628 -3.3822735 -3.3800192 -3.3764260 -3.3759399 -2.0033443 -2.0032919 -2.0032452 -2.0031731 -2.0031030 -2.0030051 -2.0023161 -2.0023059 -2.0022330 -2.0021142 -1.4559728 -0.4110413 -0.3843429 -0.3717951 -0.2394209 -0.1960897 0.2428599 0.2512554 0.3108217 0.3162748 0.3338148 0.3483730 0.3875971 0.4244065 0.4438288 0.4641470 0.4732128 0.4893192 0.5508385 0.5786184 0.5961712 0.6559214 0.7252253 0.8270488 0.9162710 0.9369838 0.9506899 1.0047492 1.0790139 1.0948697 1.1124230 1.1161024 1.1493235 1.1602426 1.1903558 1.1991946 1.2281083 1.2630951 1.2680301 1.2898469 1.2935955 1.3544348 1.4815410 1.5080885 1.5422568 1.5632134 1.6139027 1.6701799 1.7184173 1.7943693 1.8189091 1.8349088 1.9075421 1.9464085 1.9521990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.70000 0.98000 7797 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851642 -3.3827752 -3.3822607 -3.3798922 -3.3764384 -3.3759282 -2.0033534 -2.0032909 -2.0032349 -2.0031778 -2.0031067 -2.0030000 -2.0023145 -2.0023048 -2.0022352 -2.0021148 -1.4559834 -0.4064090 -0.3851581 -0.3760942 -0.2391921 -0.1963529 0.2429443 0.2602287 0.3040155 0.3161684 0.3319766 0.3498757 0.3857445 0.4250198 0.4421523 0.4658861 0.4740575 0.4919027 0.5524880 0.5702326 0.5872041 0.6543453 0.7362896 0.8148431 0.9226683 0.9553299 0.9719974 1.0101071 1.0777450 1.0825832 1.0957327 1.1135165 1.1467503 1.1520992 1.1917294 1.1952314 1.2299830 1.2631631 1.2728769 1.2898238 1.2929759 1.3386113 1.4779940 1.5179407 1.5655963 1.5900573 1.6223634 1.6709327 1.7150508 1.7792654 1.7958455 1.8168105 1.9177795 1.9424452 1.9439203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.72000 0.98000 7798 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852517 -3.3827836 -3.3822530 -3.3798063 -3.3764469 -3.3759204 -2.0033545 -2.0032984 -2.0032342 -2.0031798 -2.0031172 -2.0030168 -2.0023143 -2.0023128 -2.0022387 -2.0021197 -1.4559909 -0.4020823 -0.3857226 -0.3801914 -0.2390130 -0.1965748 0.2430726 0.2693100 0.2965020 0.3163085 0.3304528 0.3509357 0.3844905 0.4258402 0.4404290 0.4670925 0.4743892 0.4939624 0.5559911 0.5642194 0.5787849 0.6532510 0.7472483 0.8025324 0.9270002 0.9771338 0.9936732 1.0142258 1.0600004 1.0678503 1.0849949 1.1141563 1.1442891 1.1509088 1.1902800 1.1945646 1.2315752 1.2616632 1.2776001 1.2914540 1.2945942 1.3245426 1.4754559 1.5210649 1.5916558 1.6119121 1.6274805 1.6727958 1.7112208 1.7678471 1.7782405 1.7989841 1.9177737 1.9362065 1.9398059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.74000 0.98000 7799 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852963 -3.3827876 -3.3822490 -3.3797625 -3.3764504 -3.3759163 -2.0033498 -2.0032986 -2.0032288 -2.0031829 -2.0031171 -2.0029909 -2.0023478 -2.0023015 -2.0022396 -2.0021150 -1.4559947 -0.3990054 -0.3860106 -0.3831519 -0.2389153 -0.1966997 0.2431606 0.2777937 0.2888429 0.3164761 0.3295671 0.3514869 0.3838608 0.4264831 0.4392634 0.4677136 0.4745008 0.4951301 0.5602195 0.5610540 0.5721001 0.6526923 0.7556464 0.7933119 0.9292213 0.9974619 1.0125370 1.0199291 1.0377240 1.0469712 1.0846397 1.1155503 1.1395512 1.1545266 1.1867612 1.1962681 1.2330182 1.2601942 1.2810208 1.2902013 1.3023735 1.3124969 1.4742314 1.5221175 1.6107797 1.6245662 1.6272914 1.6750671 1.7085593 1.7617375 1.7680431 1.7870345 1.9151954 1.9334436 1.9372438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 681 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 681 128 allocate hpanel 0.7 MB dimensions 681 128 allocate spanelus 0.7 MB dimensions 681 128 allocate slen 0.7 MB dimensions 681 128 allocate x2 0.7 MB dimensions 681 128 allocate legendre 8.6 MB dimensions 681 13 128 allocate al,bl (row) 0.2 MB dimensions 681 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 681 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3509.125 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1754.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 738.763 Mflops Seclr4(Backtransform (CPU)) : 0.030 270.527 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.48000 1.00000 7800 MATRIX SIZE 681 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826260 -3.3824068 -3.3823139 -3.3762156 -3.3761484 -2.0033198 -2.0032989 -2.0032089 -2.0031584 -2.0030419 -2.0030390 -2.0022957 -2.0022877 -2.0021817 -2.0021064 -1.4558945 -0.4361704 -0.3743863 -0.3505864 -0.2305754 -0.2100292 0.2119232 0.2598598 0.3246946 0.3260973 0.3366708 0.3374880 0.4208119 0.4284437 0.4402644 0.4403996 0.4524470 0.4666501 0.5643462 0.6253780 0.6591761 0.6674623 0.7206967 0.8161340 0.8913137 0.9151158 0.9152397 1.0022698 1.0330349 1.0530522 1.0880248 1.1183391 1.1375254 1.1460014 1.1918295 1.1977803 1.2237174 1.2718652 1.2939991 1.3008750 1.3091114 1.4000722 1.4388372 1.5517104 1.5804685 1.5908706 1.6351329 1.6638376 1.6756974 1.7087561 1.7905500 1.8743866 1.9143821 1.9690869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 680 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 680 128 allocate hpanel 0.7 MB dimensions 680 128 allocate spanelus 0.7 MB dimensions 680 128 allocate slen 0.7 MB dimensions 680 128 allocate x2 0.7 MB dimensions 680 128 allocate legendre 8.6 MB dimensions 680 13 128 allocate al,bl (row) 0.2 MB dimensions 680 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 680 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3493.689 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1849.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 722.832 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.600 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.50000 1.00000 7801 MATRIX SIZE 680 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3827140 -3.3827131 -3.3823211 -3.3823198 -3.3761821 -3.3761816 -2.0033205 -2.0032957 -2.0032083 -2.0031595 -2.0030375 -2.0030297 -2.0022952 -2.0022884 -2.0021774 -2.0021038 -1.4558565 -0.4361493 -0.3745829 -0.3508061 -0.2330681 -0.2064770 0.2110409 0.2565123 0.3272444 0.3288129 0.3334346 0.3390768 0.4234220 0.4246843 0.4393502 0.4416655 0.4513249 0.4680177 0.5682157 0.6229154 0.6575526 0.6719580 0.7124889 0.8140253 0.8880709 0.8974551 0.9234542 1.0032926 1.0413741 1.0499367 1.0999319 1.1230666 1.1336249 1.1639410 1.1989286 1.2009635 1.2238476 1.2698546 1.2939370 1.3008076 1.3128147 1.3884412 1.4288024 1.5704224 1.5786169 1.5786244 1.6069772 1.6396469 1.6759193 1.7327955 1.7834627 1.8875714 1.9134809 1.9814052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2643.455 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 271.322 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.52000 1.00000 7802 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830571 -3.3827444 -3.3822906 -3.3819785 -3.3762155 -3.3761480 -2.0033237 -2.0032917 -2.0032069 -2.0031602 -2.0030477 -2.0030391 -2.0022939 -2.0022883 -2.0021829 -2.0021075 -1.4558228 -0.4354611 -0.3750409 -0.3515769 -0.2350631 -0.2034086 0.2110890 0.2532716 0.3291345 0.3302671 0.3314725 0.3404437 0.4181714 0.4264205 0.4408367 0.4437115 0.4504249 0.4695587 0.5706006 0.6214813 0.6544382 0.6718712 0.7059090 0.8172879 0.8808119 0.8874564 0.9323869 0.9997246 1.0477705 1.0517907 1.1090107 1.1268161 1.1290909 1.1797295 1.2056444 1.2112712 1.2233957 1.2675030 1.2939057 1.3042121 1.3133384 1.3806000 1.4152848 1.5538422 1.5673465 1.5860702 1.6074051 1.6157686 1.6773701 1.7600843 1.7782250 1.8894702 1.9210447 1.9921838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.916 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.54000 1.00000 7803 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833941 -3.3827776 -3.3822590 -3.3816426 -3.3762484 -3.3761151 -2.0033195 -2.0032896 -2.0032153 -2.0031594 -2.0030515 -2.0030410 -2.0022874 -2.0022808 -2.0021849 -2.0021067 -1.4557936 -0.4341168 -0.3757421 -0.3528910 -0.2365624 -0.2008848 0.2122607 0.2502940 0.3273388 0.3307723 0.3334197 0.3413497 0.4130852 0.4261329 0.4439365 0.4461537 0.4504413 0.4712895 0.5703915 0.6215576 0.6487927 0.6686431 0.7012277 0.8260754 0.8667168 0.8891720 0.9410161 0.9919264 1.0492882 1.0636226 1.1105488 1.1205208 1.1406989 1.1866320 1.2142492 1.2219645 1.2237853 1.2647434 1.2934921 1.3060698 1.3128376 1.3836749 1.3988133 1.5311005 1.5531112 1.5802385 1.5931993 1.6360178 1.6794551 1.7756275 1.7865552 1.8877888 1.9282367 1.9975385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 819.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.56000 1.00000 7804 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837179 -3.3828096 -3.3822279 -3.3813216 -3.3762800 -3.3760836 -2.0033574 -2.0032847 -2.0032193 -2.0031715 -2.0030499 -2.0030396 -2.0022915 -2.0022806 -2.0021843 -2.0021100 -1.4557691 -0.4321397 -0.3766488 -0.3547375 -0.2375978 -0.1989282 0.2146802 0.2476920 0.3246980 0.3314368 0.3352209 0.3417336 0.4083017 0.4250590 0.4455999 0.4488156 0.4530847 0.4732268 0.5674633 0.6225338 0.6398202 0.6646637 0.6987115 0.8392763 0.8562263 0.8928632 0.9471708 0.9838028 1.0535284 1.0762669 1.1084963 1.1151988 1.1549145 1.1869170 1.2195710 1.2231699 1.2316990 1.2616693 1.2890562 1.2958110 1.3270698 1.3816670 1.3984303 1.5044104 1.5447584 1.5725582 1.5800401 1.6603978 1.6838805 1.7776013 1.8093620 1.8880144 1.9281881 1.9904532 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.100 84.019 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.58000 1.00000 7805 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840234 -3.3828383 -3.3821986 -3.3810188 -3.3763082 -3.3760554 -2.0033537 -2.0032955 -2.0032168 -2.0031632 -2.0030516 -2.0030169 -2.0023213 -2.0022910 -2.0022082 -2.0021093 -1.4557491 -0.4295632 -0.3777074 -0.3571022 -0.2382247 -0.1975223 0.2184005 0.2455345 0.3223845 0.3305693 0.3373625 0.3415822 0.4038777 0.4238757 0.4455885 0.4516022 0.4577060 0.4753763 0.5627468 0.6227242 0.6281329 0.6610843 0.6987719 0.8498240 0.8555302 0.8981551 0.9464621 0.9817236 1.0590014 1.0881209 1.1062762 1.1117984 1.1689639 1.1846397 1.2154972 1.2289893 1.2339420 1.2599619 1.2736529 1.2948684 1.3368512 1.3739492 1.4209158 1.4792910 1.5402364 1.5544987 1.5830138 1.6715797 1.6964967 1.7862382 1.8246421 1.8935305 1.9186065 1.9677400 1.9969911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.60000 1.00000 7806 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843064 -3.3828659 -3.3821718 -3.3807388 -3.3763355 -3.3760281 -2.0033615 -2.0032955 -2.0032150 -2.0031612 -2.0030541 -2.0030126 -2.0023215 -2.0022850 -2.0022097 -2.0021077 -1.4557335 -0.4264339 -0.3788545 -0.3599641 -0.2385163 -0.1966145 0.2234018 0.2438531 0.3204439 0.3282989 0.3396866 0.3409165 0.3998608 0.4228283 0.4451400 0.4543980 0.4624955 0.4777308 0.5574601 0.6151527 0.6205646 0.6579219 0.7017806 0.8470397 0.8737144 0.9046809 0.9392792 0.9868698 1.0641903 1.0957026 1.1055158 1.1127484 1.1803931 1.1808333 1.2084698 1.2261415 1.2316449 1.2596021 1.2628167 1.2949906 1.3272181 1.3873075 1.4473086 1.4595118 1.5377647 1.5394412 1.5883220 1.6735073 1.7104513 1.8037514 1.8294663 1.9005387 1.9060405 1.9360473 1.9839209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.62000 1.00000 7807 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845622 -3.3828906 -3.3821476 -3.3804868 -3.3763601 -3.3760024 -2.0033350 -2.0032920 -2.0032039 -2.0031566 -2.0030530 -2.0029997 -2.0023188 -2.0022796 -2.0022111 -2.0020958 -1.4557216 -0.4228098 -0.3800210 -0.3632911 -0.2385530 -0.1961246 0.2295964 0.2426380 0.3189111 0.3248018 0.3397846 0.3420232 0.3962743 0.4220298 0.4444971 0.4571299 0.4667295 0.4802788 0.5526897 0.6020481 0.6155620 0.6550395 0.7076563 0.8459907 0.8928475 0.9122827 0.9323291 0.9946147 1.0684099 1.0967521 1.1068783 1.1181485 1.1754875 1.1874104 1.1992213 1.2141635 1.2280966 1.2609063 1.2613077 1.2951457 1.3127576 1.3965223 1.4561521 1.4734013 1.5298770 1.5369128 1.5957610 1.6729382 1.7187793 1.8251908 1.8285644 1.8817393 1.9023430 1.9196852 1.9726851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.64000 1.00000 7808 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847858 -3.3829128 -3.3821267 -3.3802671 -3.3763825 -3.3759810 -2.0033365 -2.0032957 -2.0032148 -2.0031724 -2.0030642 -2.0030118 -2.0023081 -2.0023079 -2.0022191 -2.0021028 -1.4557129 -0.4187669 -0.3811398 -0.3670338 -0.2384184 -0.1959545 0.2368310 0.2418395 0.3178127 0.3202097 0.3382824 0.3442526 0.3931471 0.4215499 0.4435860 0.4596815 0.4700360 0.4829677 0.5492940 0.5896156 0.6082825 0.6524212 0.7158358 0.8435299 0.9106769 0.9222855 0.9307645 1.0023411 1.0712999 1.0955887 1.1098179 1.1201650 1.1712361 1.1752760 1.1992136 1.2004101 1.2259401 1.2629732 1.2641409 1.2950102 1.3007849 1.3865689 1.4760587 1.4890433 1.5345204 1.5374492 1.6046026 1.6715764 1.7228085 1.8144616 1.8536301 1.8629569 1.8725048 1.9307850 1.9619983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.66000 1.00000 7809 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849736 -3.3829311 -3.3821091 -3.3800826 -3.3764007 -3.3759638 -2.0033418 -2.0032990 -2.0032444 -2.0031740 -2.0030733 -2.0030033 -2.0023175 -2.0023082 -2.0022211 -2.0021128 -1.4557069 -0.4144034 -0.3821476 -0.3711179 -0.2381901 -0.1959976 0.2413837 0.2448936 0.3146343 0.3171463 0.3365410 0.3462754 0.3905240 0.4214351 0.4423305 0.4619539 0.4723001 0.4857185 0.5478511 0.5784162 0.5996798 0.6501193 0.7256405 0.8372128 0.9218234 0.9372583 0.9392831 1.0090155 1.0733146 1.0938044 1.1114663 1.1143783 1.1571851 1.1676287 1.1920336 1.1996746 1.2265803 1.2655422 1.2686103 1.2926995 1.2948339 1.3697910 1.4888999 1.5028772 1.5411394 1.5573764 1.6141400 1.6701588 1.7239655 1.8005419 1.8364865 1.8448914 1.8860947 1.9358818 1.9523238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.68000 1.00000 7810 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851238 -3.3829456 -3.3820950 -3.3799358 -3.3764151 -3.3759499 -2.0033560 -2.0032987 -2.0032444 -2.0031766 -2.0030989 -2.0030036 -2.0023199 -2.0023117 -2.0022315 -2.0021135 -1.4557030 -0.4098610 -0.3829903 -0.3754225 -0.2379368 -0.1961528 0.2411758 0.2535044 0.3082055 0.3168768 0.3347439 0.3479909 0.3884362 0.4216810 0.4407464 0.4638494 0.4736027 0.4883876 0.5485555 0.5689201 0.5906566 0.6482126 0.7364406 0.8273266 0.9286389 0.9511220 0.9602090 1.0142631 1.0746979 1.0880990 1.1038837 1.1055749 1.1463326 1.1616061 1.1913606 1.1967274 1.2290840 1.2669105 1.2736891 1.2897074 1.2943473 1.3527888 1.4846008 1.5216317 1.5547977 1.5848991 1.6231856 1.6696260 1.7228960 1.7863411 1.8105039 1.8265019 1.9050768 1.9345279 1.9444393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.70000 1.00000 7811 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852323 -3.3829561 -3.3820844 -3.3798292 -3.3764255 -3.3759402 -2.0033560 -2.0033030 -2.0032332 -2.0031807 -2.0031008 -2.0029976 -2.0023178 -2.0023062 -2.0022338 -2.0021138 -1.4557006 -0.4053836 -0.3836242 -0.3797187 -0.2377144 -0.1963323 0.2411198 0.2622733 0.3011515 0.3169027 0.3331230 0.3493040 0.3869186 0.4222050 0.4390362 0.4652759 0.4742171 0.4907272 0.5511885 0.5615770 0.5819792 0.6467843 0.7475021 0.8158794 0.9334790 0.9698481 0.9819770 1.0182330 1.0724646 1.0730755 1.0872679 1.1026511 1.1470234 1.1549879 1.1920784 1.1941360 1.2321260 1.2659256 1.2790724 1.2924985 1.2935613 1.3371465 1.4808241 1.5278263 1.5790974 1.6091883 1.6301073 1.6715546 1.7201490 1.7744972 1.7888519 1.8081651 1.9132272 1.9305883 1.9382082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 687.007 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.24000 0.72000 1.00000 7812 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852981 -3.3829623 -3.3820781 -3.3797652 -3.3764318 -3.3759339 -2.0033620 -2.0033023 -2.0032271 -2.0031869 -2.0031060 -2.0029676 -2.0023478 -2.0023120 -2.0022363 -2.0021112 -1.4556993 -0.4015385 -0.3840174 -0.3834508 -0.2375639 -0.1964680 0.2411260 0.2704100 0.2941134 0.3170537 0.3319644 0.3501325 0.3859952 0.4227726 0.4376293 0.4661641 0.4744480 0.4923847 0.5549788 0.5568734 0.5745662 0.6459006 0.7573116 0.8054657 0.9364706 0.9896557 1.0033188 1.0222545 1.0537690 1.0545193 1.0820331 1.1028751 1.1501305 1.1509716 1.1876032 1.1964936 1.2344248 1.2640086 1.2840336 1.2918839 1.2993989 1.3235616 1.4784941 1.5297456 1.6015912 1.6246683 1.6328877 1.6774281 1.7160581 1.7664075 1.7733032 1.7930282 1.9134989 1.9275057 1.9339895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.26000 0.74000 1.00000 7813 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3853210 -3.3829644 -3.3820767 -3.3797420 -3.3764329 -3.3759319 -2.0033479 -2.0033053 -2.0032268 -2.0031786 -2.0031080 -2.0029871 -2.0023512 -2.0023029 -2.0022351 -2.0021131 -1.4556989 -0.3997912 -0.3851598 -0.3841506 -0.2375110 -0.1965184 0.2411368 0.2747921 0.2901078 0.3171345 0.3315391 0.3504118 0.3856914 0.4230300 0.4370633 0.4664655 0.4745232 0.4929919 0.5552426 0.5573811 0.5709524 0.6456015 0.7618768 0.8006380 0.9374849 1.0001518 1.0172939 1.0303702 1.0361514 1.0402720 1.0818403 1.1032314 1.1482240 1.1529471 1.1858136 1.1975207 1.2352758 1.2630351 1.2867861 1.2903526 1.3055513 1.3152477 1.4777256 1.5302535 1.6120326 1.6294794 1.6322199 1.6821374 1.7132839 1.7639649 1.7673319 1.7868698 1.9127232 1.9264174 1.9324148 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.52000 7814 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849966 -3.3849966 -3.3799915 -3.3799915 -3.3767337 -3.3756558 -2.0032746 -2.0032521 -2.0032521 -2.0031454 -2.0031223 -2.0031223 -2.0023282 -2.0022705 -2.0022275 -2.0021966 -1.4607864 -0.4128659 -0.3577253 -0.3577253 -0.2878921 -0.1959393 0.2165676 0.2870034 0.3068204 0.3068204 0.3516669 0.3826120 0.3826120 0.4526561 0.4664248 0.4968913 0.5247129 0.5247129 0.5407235 0.6149479 0.6339548 0.7136392 0.7136392 0.8002749 0.8856097 0.9004060 0.9725055 0.9726135 0.9726135 0.9771887 1.0544193 1.0868081 1.0868081 1.1679815 1.1852266 1.1877326 1.1877326 1.2430650 1.2623382 1.2623382 1.3357683 1.3847459 1.4759896 1.4759896 1.5563301 1.5896889 1.6036221 1.6148936 1.6148936 1.7124458 1.7646508 1.8489885 1.8489885 1.9055852 1.9317538 1.9317538 1.9784783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.601 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.54000 7815 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849919 -3.3849915 -3.3799966 -3.3799958 -3.3767323 -3.3756568 -2.0032523 -2.0032445 -2.0032185 -2.0031378 -2.0031299 -2.0031231 -2.0022903 -2.0022504 -2.0022200 -2.0021617 -1.4607666 -0.4132899 -0.3581991 -0.3576963 -0.2857998 -0.1973227 0.2180923 0.2861125 0.3065930 0.3066707 0.3518230 0.3823056 0.3827112 0.4524337 0.4675917 0.4967669 0.5240648 0.5244184 0.5419120 0.6101405 0.6349059 0.7124981 0.7127648 0.8011374 0.8872765 0.9014380 0.9672705 0.9744097 0.9761484 0.9829740 1.0516786 1.0841104 1.0845604 1.1682868 1.1837559 1.1890978 1.1895833 1.2447235 1.2636282 1.2636807 1.3379730 1.3830358 1.4776100 1.4785389 1.5563147 1.5926315 1.6055924 1.6174818 1.6190508 1.7178394 1.7619913 1.8393427 1.8417718 1.8989449 1.9242601 1.9253566 1.9797488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 878.986 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.56000 7816 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849778 -3.3849764 -3.3800117 -3.3800103 -3.3767289 -3.3756597 -2.0032530 -2.0032449 -2.0032083 -2.0031275 -2.0031225 -2.0031143 -2.0022711 -2.0022417 -2.0021978 -2.0021617 -1.4607089 -0.4134493 -0.3595734 -0.3576128 -0.2830928 -0.1986926 0.2200579 0.2848150 0.3064310 0.3067803 0.3522747 0.3808898 0.3824988 0.4523512 0.4689644 0.4963565 0.5217197 0.5226645 0.5449352 0.6055255 0.6362190 0.7106482 0.7116902 0.8038429 0.8908547 0.8990471 0.9592692 0.9741001 0.9835470 0.9898095 1.0505287 1.0822621 1.0841340 1.1684991 1.1812694 1.1903704 1.1918097 1.2463757 1.2649222 1.2651751 1.3400324 1.3825268 1.4735064 1.4769724 1.5557529 1.5999682 1.6080920 1.6213256 1.6266801 1.7246199 1.7609882 1.8269493 1.8348121 1.8935099 1.9161220 1.9198357 1.9864509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.686 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.56000 7817 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849989 -3.3849748 -3.3800133 -3.3799892 -3.3767314 -3.3756577 -2.0032566 -2.0032478 -2.0032237 -2.0031340 -2.0031225 -2.0031081 -2.0022746 -2.0022429 -2.0021956 -2.0021613 -1.4607468 -0.4136986 -0.3583909 -0.3579365 -0.2837101 -0.1987249 0.2196109 0.2852008 0.3064470 0.3064766 0.3519736 0.3819335 0.3828516 0.4522249 0.4688045 0.4966333 0.5229566 0.5247053 0.5429474 0.6054343 0.6358646 0.7115442 0.7117312 0.8019279 0.8890365 0.9023757 0.9665417 0.9738816 0.9769172 0.9890181 1.0490084 1.0812214 1.0828670 1.1683711 1.1832387 1.1888003 1.1912856 1.2463533 1.2640547 1.2655094 1.3396468 1.3820666 1.4746324 1.4859872 1.5560364 1.5936645 1.6078046 1.6185851 1.6245020 1.7234890 1.7599993 1.8298083 1.8351138 1.8926523 1.9154864 1.9205714 1.9803482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.851 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.58000 7818 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849537 -3.3849512 -3.3800385 -3.3800343 -3.3767231 -3.3756652 -2.0032538 -2.0032343 -2.0032089 -2.0031308 -2.0031215 -2.0030807 -2.0022601 -2.0022310 -2.0021952 -2.0021624 -1.4606142 -0.4133386 -0.3617477 -0.3574752 -0.2799072 -0.2000012 0.2224072 0.2831015 0.3063469 0.3071909 0.3530150 0.3783918 0.3819719 0.4523563 0.4705242 0.4956551 0.5185441 0.5196693 0.5489261 0.6010286 0.6380168 0.7083503 0.7104994 0.8079876 0.8899814 0.9006725 0.9507172 0.9706481 0.9936489 0.9948348 1.0520873 1.0819204 1.0858616 1.1690544 1.1781532 1.1918836 1.1933885 1.2473910 1.2662026 1.2667302 1.3421278 1.3830943 1.4658203 1.4719288 1.5537471 1.6086295 1.6106202 1.6269385 1.6370726 1.7299667 1.7629680 1.8157779 1.8289553 1.8891945 1.9080293 1.9149784 1.9954331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1296.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.059 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.58000 7819 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3849477 -3.3800403 -3.3799926 -3.3767282 -3.3756612 -2.0032612 -2.0032425 -2.0032228 -2.0031366 -2.0031269 -2.0031022 -2.0022750 -2.0022439 -2.0021999 -2.0021715 -1.4606892 -0.4138388 -0.3596426 -0.3579509 -0.2810368 -0.2000935 0.2215555 0.2838803 0.3063085 0.3066165 0.3524163 0.3804854 0.3826465 0.4521621 0.4702148 0.4962149 0.5204459 0.5233742 0.5456460 0.6009954 0.6371700 0.7096709 0.7107522 0.8044885 0.8928811 0.8998130 0.9597409 0.9740495 0.9805785 0.9971669 1.0478154 1.0799624 1.0827149 1.1686104 1.1815926 1.1894668 1.1925146 1.2477657 1.2647702 1.2670088 1.3411335 1.3823441 1.4676514 1.4883456 1.5552154 1.5969305 1.6111942 1.6209689 1.6334788 1.7302375 1.7600301 1.8181060 1.8287482 1.8875845 1.9062090 1.9164942 1.9861151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.60000 7820 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849229 -3.3849168 -3.3800749 -3.3800679 -3.3767154 -3.3756746 -2.0032635 -2.0032381 -2.0032036 -2.0031392 -2.0031275 -2.0030897 -2.0022644 -2.0022373 -2.0022269 -2.0021641 -1.4604840 -0.4129556 -0.3646010 -0.3572865 -0.2763922 -0.2012012 0.2250712 0.2809822 0.3063472 0.3079152 0.3540372 0.3748775 0.3811220 0.4523583 0.4722105 0.4946846 0.5149872 0.5158158 0.5533956 0.5965844 0.6402804 0.7059611 0.7092647 0.8130845 0.8829806 0.9087308 0.9419694 0.9642158 0.9969653 1.0052318 1.0570036 1.0840935 1.0893829 1.1701281 1.1745803 1.1927383 1.1945763 1.2481213 1.2673247 1.2673778 1.3444283 1.3844271 1.4560839 1.4646720 1.5504375 1.6066480 1.6227744 1.6322893 1.6496967 1.7289265 1.7703253 1.8105602 1.8249280 1.8858500 1.9006900 1.9112796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.521 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.60000 7821 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849840 -3.3849118 -3.3800770 -3.3800057 -3.3767226 -3.3756668 -2.0032640 -2.0032437 -2.0032017 -2.0031369 -2.0031305 -2.0030998 -2.0022635 -2.0022448 -2.0022056 -2.0021687 -1.4605945 -0.4137053 -0.3617742 -0.3578242 -0.2779115 -0.2013794 0.2238692 0.2821434 0.3062338 0.3070840 0.3531495 0.3779800 0.3820922 0.4521980 0.4717956 0.4955288 0.5172074 0.5206251 0.5493661 0.5967420 0.6389368 0.7072720 0.7097543 0.8084313 0.8917448 0.9018668 0.9510266 0.9700093 0.9882248 1.0042155 1.0493744 1.0806483 1.0848542 1.1694647 1.1790627 1.1907297 1.1935599 1.2487548 1.2654984 1.2684857 1.3427593 1.3836023 1.4585708 1.4856452 1.5531553 1.6023259 1.6129458 1.6265038 1.6446803 1.7347978 1.7637019 1.8083854 1.8235876 1.8836876 1.8973723 1.9132437 1.9942397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 881.521 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.60000 7822 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850059 -3.3849088 -3.3800792 -3.3799835 -3.3767245 -3.3756647 -2.0032651 -2.0032381 -2.0032049 -2.0031368 -2.0031197 -2.0031033 -2.0022695 -2.0022608 -2.0022056 -2.0021680 -1.4606316 -0.4139570 -0.3602413 -0.3585718 -0.2784384 -0.2014392 0.2234653 0.2825456 0.3063393 0.3066496 0.3528467 0.3789917 0.3824735 0.4521345 0.4716346 0.4958075 0.5178912 0.5227982 0.5475289 0.5968161 0.6383916 0.7079171 0.7098465 0.8067270 0.8969408 0.8975909 0.9570415 0.9732948 0.9788017 1.0066066 1.0458556 1.0801562 1.0828941 1.1691514 1.1814244 1.1889213 1.1932948 1.2491016 1.2645841 1.2691494 1.3420858 1.3833390 1.4582515 1.4969244 1.5540460 1.5938567 1.6155358 1.6205469 1.6445227 1.7374535 1.7614652 1.8075439 1.8235186 1.8830065 1.8954187 1.9150728 1.9903865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.62000 7823 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848815 -3.3848721 -3.3801213 -3.3801111 -3.3767062 -3.3756836 -2.0032838 -2.0032510 -2.0032013 -2.0031583 -2.0031309 -2.0030909 -2.0023097 -2.0022522 -2.0022366 -2.0021730 -1.4603202 -0.4123014 -0.3680122 -0.3570490 -0.2726935 -0.2022459 0.2279716 0.2785206 0.3064557 0.3089343 0.3553280 0.3704552 0.3799545 0.4522945 0.4738992 0.4934411 0.5112440 0.5115777 0.5581383 0.5922289 0.6428335 0.7038776 0.7080544 0.8186339 0.8748666 0.9176727 0.9332330 0.9567599 0.9956823 1.0176687 1.0649351 1.0893147 1.0945943 1.1708433 1.1718146 1.1934568 1.1956688 1.2487200 1.2673784 1.2686370 1.3470994 1.3863446 1.4456764 1.4561501 1.5460258 1.6027202 1.6346676 1.6352766 1.6640857 1.7210583 1.7826468 1.8135967 1.8239762 1.8844557 1.8952350 1.9090394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.301 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.62000 7824 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849629 -3.3848666 -3.3801243 -3.3800289 -3.3767146 -3.3756755 -2.0032663 -2.0032487 -2.0031968 -2.0031483 -2.0031246 -2.0031030 -2.0022862 -2.0022626 -2.0022319 -2.0021700 -1.4604643 -0.4132962 -0.3645950 -0.3576358 -0.2744795 -0.2025341 0.2264833 0.2800162 0.3062513 0.3078645 0.3541568 0.3744703 0.3812119 0.4522441 0.4734717 0.4945562 0.5135662 0.5169753 0.5536409 0.5925973 0.6411400 0.7047541 0.7087503 0.8132874 0.8846628 0.9102045 0.9420063 0.9628034 0.9950304 1.0105695 1.0545478 1.0839148 1.0890344 1.1706512 1.1756683 1.1922281 1.1944393 1.2494174 1.2655503 1.2699397 1.3447126 1.3855021 1.4484711 1.4793084 1.5494433 1.6043051 1.6168021 1.6333489 1.6570628 1.7323098 1.7729635 1.8048740 1.8209563 1.8811174 1.8896570 1.9107401 1.9998877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.686 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.94000 0.62000 7825 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850055 -3.3848615 -3.3801278 -3.3799851 -3.3767195 -3.3756698 -2.0032681 -2.0032561 -2.0032005 -2.0031439 -2.0031243 -2.0031001 -2.0022845 -2.0022572 -2.0022071 -2.0021700 -1.4605370 -0.4137990 -0.3620324 -0.3587264 -0.2754218 -0.2026801 0.2257315 0.2808143 0.3063297 0.3071101 0.3535593 0.3764857 0.3819162 0.4522191 0.4731833 0.4951277 0.5147198 0.5206569 0.5504265 0.5928870 0.6399930 0.7054732 0.7091713 0.8101907 0.8916329 0.9046256 0.9493881 0.9696649 0.9833667 1.0141538 1.0462459 1.0827735 1.0853477 1.1701033 1.1799635 1.1897195 1.1939272 1.2499895 1.2645204 1.2707687 1.3432283 1.3851956 1.4479009 1.4995993 1.5515083 1.5943952 1.6155531 1.6244037 1.6568868 1.7422416 1.7660510 1.7998318 1.8197270 1.8797877 1.8853706 1.9145038 1.9969105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.407 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.64000 7826 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848312 -3.3848179 -3.3801789 -3.3801644 -3.3766945 -3.3756946 -2.0033086 -2.0032543 -2.0032231 -2.0031841 -2.0031324 -2.0030948 -2.0023146 -2.0022805 -2.0022527 -2.0021744 -1.4601252 -0.4113816 -0.3718678 -0.3567668 -0.2689474 -0.2030899 0.2310137 0.2757726 0.3066755 0.3102118 0.3568790 0.3652698 0.3784848 0.4520611 0.4753677 0.4919094 0.5073972 0.5074726 0.5630290 0.5880588 0.6453631 0.7024810 0.7069240 0.8240406 0.8668963 0.9220084 0.9246661 0.9540170 0.9912414 1.0306528 1.0748818 1.0971295 1.1014070 1.1665892 1.1738248 1.1937368 1.1960539 1.2489860 1.2664029 1.2694273 1.3499681 1.3885160 1.4351003 1.4470633 1.5406475 1.5968213 1.6337418 1.6447669 1.6795205 1.7107859 1.7960887 1.8238545 1.8269989 1.8853373 1.8922098 1.9080191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.64000 7827 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849317 -3.3848120 -3.3801806 -3.3800621 -3.3767053 -3.3756845 -2.0032853 -2.0032546 -2.0031996 -2.0031706 -2.0031280 -2.0030895 -2.0023098 -2.0022704 -2.0022373 -2.0021728 -1.4603006 -0.4126132 -0.3679796 -0.3573953 -0.2708847 -0.2035099 0.2293201 0.2775595 0.3063720 0.3089362 0.3554377 0.3700537 0.3800130 0.4522193 0.4750992 0.4933183 0.5097118 0.5129563 0.5582299 0.5885766 0.6435958 0.7025358 0.7077811 0.8185474 0.8766994 0.9186868 0.9335547 0.9547476 0.9965783 1.0193188 1.0629168 1.0900862 1.0950568 1.1719407 1.1726643 1.1932941 1.1951735 1.2498297 1.2657183 1.2706457 1.3471536 1.3878980 1.4382314 1.4707610 1.5444764 1.6008908 1.6225169 1.6404175 1.6700912 1.7235374 1.7858339 1.8088357 1.8226080 1.8806027 1.8842711 1.9094572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 700.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.697 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.64000 7828 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3848050 -3.3801859 -3.3799970 -3.3767117 -3.3756785 -2.0032705 -2.0032564 -2.0032072 -2.0031494 -2.0031279 -2.0031080 -2.0022926 -2.0022680 -2.0022357 -2.0021754 -1.4604070 -0.4133635 -0.3647173 -0.3586097 -0.2721267 -0.2037667 0.2282871 0.2787181 0.3063626 0.3079192 0.3545495 0.3730142 0.3810103 0.4523134 0.4747710 0.4941690 0.5111906 0.5174149 0.5540496 0.5891173 0.6419356 0.7028953 0.7085673 0.8143956 0.8850053 0.9133675 0.9404256 0.9620169 0.9913255 1.0180631 1.0508423 1.0874116 1.0905378 1.1715724 1.1770696 1.1907391 1.1941774 1.2504939 1.2637876 1.2721999 1.3447499 1.3875713 1.4372166 1.4966115 1.5470522 1.5976296 1.6127939 1.6309771 1.6691136 1.7393043 1.7749593 1.7993610 1.8191301 1.8763196 1.8782060 1.9143884 1.9998231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 655.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.64000 7829 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850171 -3.3848027 -3.3801875 -3.3799742 -3.3767136 -3.3756747 -2.0032669 -2.0032596 -2.0031897 -2.0031451 -2.0031201 -2.0030904 -2.0022829 -2.0022522 -2.0021994 -2.0021653 -1.4604427 -0.4136153 -0.3630092 -0.3596178 -0.2725548 -0.2038528 0.2279420 0.2791250 0.3064836 0.3074432 0.3542507 0.3740115 0.3813622 0.4523581 0.4746354 0.4944670 0.5117035 0.5192487 0.5522861 0.5893498 0.6412753 0.7030554 0.7089090 0.8128964 0.8884931 0.9107912 0.9427343 0.9717965 0.9799507 1.0227337 1.0440758 1.0874997 1.0882759 1.1714516 1.1801773 1.1894089 1.1940746 1.2509620 1.2636639 1.2726326 1.3439003 1.3875585 1.4369621 1.5090774 1.5481261 1.5890915 1.6184670 1.6217769 1.6697953 1.7494145 1.7674368 1.7964466 1.8175081 1.8743852 1.8774319 1.9166677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.66000 7830 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847713 -3.3847526 -3.3802445 -3.3802256 -3.3766804 -3.3757067 -2.0033029 -2.0032502 -2.0032092 -2.0031871 -2.0031281 -2.0030872 -2.0023101 -2.0022816 -2.0022512 -2.0021713 -1.4599021 -0.4102060 -0.3760621 -0.3564428 -0.2652767 -0.2036886 0.2340924 0.2728013 0.3070221 0.3117159 0.3586956 0.3595060 0.3767295 0.4515933 0.4763102 0.4901321 0.5034959 0.5040170 0.5679868 0.5842469 0.6474980 0.7020804 0.7059288 0.8284346 0.8602114 0.9161521 0.9164416 0.9622064 0.9844011 1.0439593 1.0857950 1.1071298 1.1100029 1.1629481 1.1765440 1.1937350 1.1964563 1.2494559 1.2652794 1.2709415 1.3527646 1.3909905 1.4250714 1.4383199 1.5345081 1.5895388 1.6266209 1.6521357 1.6966672 1.7035869 1.8074154 1.8346624 1.8395637 1.8879088 1.8954887 1.9089158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.66000 7831 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848910 -3.3847479 -3.3802464 -3.3801055 -3.3766935 -3.3756951 -2.0032994 -2.0032539 -2.0032066 -2.0031842 -2.0031292 -2.0030896 -2.0023103 -2.0022755 -2.0022450 -2.0021724 -1.4601057 -0.4116619 -0.3718149 -0.3571083 -0.2672633 -0.2042602 0.2322862 0.2748329 0.3066065 0.3102633 0.3569829 0.3648785 0.3785109 0.4520222 0.4764302 0.4918030 0.5058783 0.5089958 0.5629813 0.5847727 0.6459851 0.7010177 0.7068971 0.8236206 0.8689411 0.9190903 0.9280842 0.9522549 0.9929664 1.0307573 1.0733065 1.0986855 1.1027428 1.1682067 1.1748933 1.1935185 1.1958892 1.2499316 1.2648610 1.2713982 1.3498800 1.3904549 1.4282654 1.4611712 1.5383948 1.5950122 1.6237201 1.6474203 1.6833010 1.7142597 1.7978048 1.8179167 1.8304704 1.8814472 1.8833069 1.9094720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.66000 7832 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849771 -3.3847398 -3.3802536 -3.3800186 -3.3767024 -3.3756876 -2.0032860 -2.0032594 -2.0032084 -2.0031791 -2.0031332 -2.0031077 -2.0022937 -2.0022751 -2.0022455 -2.0021743 -1.4602434 -0.4126524 -0.3680196 -0.3583882 -0.2686930 -0.2046501 0.2310555 0.2763153 0.3064857 0.3090190 0.3558070 0.3686579 0.3797788 0.4523373 0.4762306 0.4929460 0.5074869 0.5136647 0.5581207 0.5855078 0.6440210 0.7006752 0.7079966 0.8187876 0.8780289 0.9201015 0.9341389 0.9530897 0.9975314 1.0205784 1.0593413 1.0939795 1.0982904 1.1733416 1.1739670 1.1918263 1.1944920 1.2506847 1.2631059 1.2727058 1.3467807 1.3902194 1.4269946 1.4895701 1.5410328 1.5984362 1.6116305 1.6382949 1.6806741 1.7303821 1.7847790 1.8065675 1.8238076 1.8704294 1.8786770 1.9149937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.66000 7833 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850201 -3.3847350 -3.3802569 -3.3799743 -3.3767068 -3.3756834 -2.0032821 -2.0032630 -2.0031972 -2.0031678 -2.0031336 -2.0031065 -2.0022929 -2.0022706 -2.0022357 -2.0021724 -1.4603129 -0.4131533 -0.3651718 -0.3599368 -0.2694425 -0.2048472 0.2304347 0.2771058 0.3066028 0.3081780 0.3552079 0.3706070 0.3804413 0.4525128 0.4760384 0.4935321 0.5083487 0.5166552 0.5549315 0.5860189 0.6427167 0.7005924 0.7087666 0.8160181 0.8837873 0.9191530 0.9339462 0.9661079 0.9857768 1.0264278 1.0464244 1.0917457 1.0961901 1.1732090 1.1783374 1.1896198 1.1936478 1.2515259 1.2621471 1.2738701 1.3449654 1.3902483 1.4262085 1.5117840 1.5423620 1.5887752 1.6142510 1.6258893 1.6818459 1.7478457 1.7704966 1.8024109 1.8185317 1.8652307 1.8766846 1.9189860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.68000 7834 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847035 -3.3846801 -3.3803194 -3.3802958 -3.3766643 -3.3757214 -2.0033089 -2.0032512 -2.0032047 -2.0031915 -2.0031268 -2.0030862 -2.0023125 -2.0022844 -2.0022513 -2.0021701 -1.4596544 -0.4087908 -0.3804980 -0.3560830 -0.2617921 -0.2040022 0.2370818 0.2696522 0.3074910 0.3133970 0.3533845 0.3607541 0.3747126 0.4508446 0.4763954 0.4880950 0.4995356 0.5015995 0.5729243 0.5810076 0.6489159 0.7027806 0.7051018 0.8303343 0.8564899 0.9050073 0.9086555 0.9759382 0.9767031 1.0570135 1.0969487 1.1183533 1.1204406 1.1596951 1.1793004 1.1932228 1.1963510 1.2497613 1.2631332 1.2724988 1.3550044 1.3932541 1.4156060 1.4307319 1.5274143 1.5797291 1.6150423 1.6564198 1.7005899 1.7152247 1.8146524 1.8465597 1.8581269 1.8909080 1.9067154 1.9118026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.68000 7835 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848410 -3.3846754 -3.3803209 -3.3801578 -3.3766796 -3.3757079 -2.0033060 -2.0032551 -2.0032028 -2.0031875 -2.0031281 -2.0030892 -2.0023130 -2.0022783 -2.0022458 -2.0021716 -1.4598828 -0.4104521 -0.3759960 -0.3567793 -0.2637385 -0.2047405 0.2352738 0.2718976 0.3069598 0.3118031 0.3586647 0.3592462 0.3767239 0.4515813 0.4771282 0.4900331 0.5022802 0.5054608 0.5677677 0.5813728 0.6479320 0.7004827 0.7061682 0.8276974 0.8623901 0.9107533 0.9208410 0.9612399 0.9866230 1.0434714 1.0846107 1.1087151 1.1123621 1.1644323 1.1775001 1.1931165 1.1966519 1.2501026 1.2635331 1.2724362 1.3525994 1.3928976 1.4192936 1.4513198 1.5312791 1.5874407 1.6183605 1.6533732 1.6939493 1.7120047 1.8067641 1.8288822 1.8452784 1.8819669 1.8910439 1.9112753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.68000 7836 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849480 -3.3846647 -3.3803298 -3.3800501 -3.3766906 -3.3756981 -2.0032970 -2.0032600 -2.0032023 -2.0031844 -2.0031342 -2.0031054 -2.0023182 -2.0022784 -2.0022472 -2.0021781 -1.4600488 -0.4116714 -0.3717947 -0.3581019 -0.2652537 -0.2052836 0.2339441 0.2736668 0.3067181 0.3103704 0.3573172 0.3635585 0.3782452 0.4521839 0.4772872 0.4914614 0.5038358 0.5099358 0.5624197 0.5821595 0.6459250 0.6992385 0.7074765 0.8227244 0.8714955 0.9151552 0.9346290 0.9496765 0.9974470 1.0274379 1.0699190 1.1020514 1.1082164 1.1698428 1.1761451 1.1918505 1.1955333 1.2508298 1.2621005 1.2735825 1.3490762 1.3927656 1.4177808 1.4802520 1.5338248 1.5939183 1.6117974 1.6458462 1.6901698 1.7226159 1.7929223 1.8169993 1.8346740 1.8691249 1.8828208 1.9166158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.68000 7837 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850126 -3.3846577 -3.3803358 -3.3799847 -3.3766976 -3.3756935 -2.0032843 -2.0032616 -2.0032119 -2.0031831 -2.0031533 -2.0031052 -2.0022951 -2.0022843 -2.0022684 -2.0021726 -1.4601495 -0.4124153 -0.3682261 -0.3598749 -0.2662187 -0.2056148 0.2331343 0.2748121 0.3067566 0.3092443 0.3564268 0.3663539 0.3791879 0.4525897 0.4771994 0.4923293 0.5048441 0.5134399 0.5581816 0.5828825 0.6440945 0.6986556 0.7086225 0.8189321 0.8788501 0.9198927 0.9339089 0.9568324 0.9947804 1.0246197 1.0545854 1.0979478 1.1060881 1.1750217 1.1754821 1.1903046 1.1936088 1.2516792 1.2603519 1.2747073 1.3464123 1.3928240 1.4164753 1.5076521 1.5350135 1.5914891 1.6085892 1.6324302 1.6924456 1.7389121 1.7764577 1.8129155 1.8248979 1.8599492 1.8785426 1.9217171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.68000 7838 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850335 -3.3846546 -3.3803371 -3.3799619 -3.3766994 -3.3756908 -2.0032768 -2.0032485 -2.0031934 -2.0031696 -2.0031422 -2.0030891 -2.0022923 -2.0022817 -2.0022470 -2.0021708 -1.4601833 -0.4126652 -0.3664352 -0.3610547 -0.2665500 -0.2057259 0.2328639 0.2752135 0.3068663 0.3087620 0.3561274 0.3673120 0.3795079 0.4527415 0.4771381 0.4926359 0.5052029 0.5148250 0.5565191 0.5831770 0.6433723 0.6984915 0.7090822 0.8175696 0.8816689 0.9243692 0.9278471 0.9706109 0.9815728 1.0339690 1.0428063 1.0965049 1.1055124 1.1754382 1.1779563 1.1892721 1.1930790 1.2523462 1.2599810 1.2754854 1.3454735 1.3929472 1.4161183 1.5222631 1.5342801 1.5838380 1.6156166 1.6219743 1.6937074 1.7532322 1.7633935 1.8134006 1.8193217 1.8575124 1.8772814 1.9239520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.82000 0.70000 7839 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846274 -3.3845988 -3.3804033 -3.3803744 -3.3766464 -3.3757379 -2.0033142 -2.0032518 -2.0032041 -2.0031916 -2.0031253 -2.0030845 -2.0023145 -2.0022870 -2.0022509 -2.0021685 -1.4593857 -0.4071621 -0.3850803 -0.3556924 -0.2585877 -0.2039991 0.2398436 0.2663610 0.3080927 0.3152243 0.3471801 0.3630376 0.3724693 0.4498059 0.4755115 0.4858073 0.4955327 0.5002797 0.5777737 0.5785842 0.6494716 0.7043730 0.7044834 0.8288385 0.8569452 0.8927025 0.9014020 0.9664805 0.9936212 1.0687158 1.1086515 1.1301646 1.1324287 1.1572795 1.1821024 1.1922895 1.1961063 1.2497714 1.2604599 1.2741595 1.3560740 1.3946127 1.4069620 1.4256744 1.5195128 1.5659819 1.6028890 1.6582551 1.7008592 1.7351261 1.8186601 1.8614497 1.8751613 1.8982928 1.9173359 1.9235696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.70000 7840 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847816 -3.3845951 -3.3804042 -3.3802197 -3.3766636 -3.3757224 -2.0033086 -2.0032579 -2.0032033 -2.0031911 -2.0031311 -2.0030894 -2.0023167 -2.0022873 -2.0022512 -2.0021710 -1.4596351 -0.4089997 -0.3804261 -0.3564139 -0.2604201 -0.2049121 0.2381574 0.2688035 0.3074396 0.3135203 0.3529995 0.3608494 0.3746763 0.4508478 0.4768879 0.4880026 0.4987881 0.5028740 0.5723750 0.5787258 0.6491329 0.7009348 0.7057348 0.8296307 0.8583412 0.9003462 0.9117955 0.9719801 0.9824030 1.0564609 1.0961523 1.1195454 1.1237405 1.1608564 1.1801527 1.1921577 1.1971709 1.2500569 1.2613994 1.2735892 1.3547889 1.3943042 1.4121861 1.4419878 1.5231821 1.5776508 1.6081133 1.6570683 1.6968685 1.7231983 1.8124789 1.8410130 1.8634751 1.8860478 1.9037888 1.9158761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.70000 7841 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849094 -3.3845817 -3.3804152 -3.3800914 -3.3766765 -3.3757108 -2.0033082 -2.0032597 -2.0032046 -2.0031900 -2.0031340 -2.0030935 -2.0023164 -2.0022905 -2.0022485 -2.0021705 -1.4598260 -0.4104306 -0.3759307 -0.3577652 -0.2619306 -0.2056242 0.2368434 0.2708293 0.3070646 0.3119310 0.3577361 0.3592297 0.3764308 0.4517712 0.4775906 0.4897109 0.5004329 0.5066632 0.5667054 0.5793237 0.6472960 0.6988141 0.7070964 0.8254842 0.8661400 0.9054535 0.9271831 0.9598388 0.9926302 1.0386122 1.0812843 1.1112467 1.1196796 1.1659074 1.1788517 1.1913293 1.1967525 1.2507389 1.2605239 1.2743693 1.3511924 1.3942624 1.4108856 1.4698656 1.5255919 1.5867211 1.6086622 1.6529481 1.6937005 1.7234325 1.8003868 1.8248123 1.8511474 1.8730198 1.8922757 1.9194108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 889.576 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.70000 7842 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849952 -3.3845720 -3.3804225 -3.3800046 -3.3766859 -3.3757039 -2.0032921 -2.0032511 -2.0032101 -2.0031874 -2.0031527 -2.0031071 -2.0022970 -2.0022923 -2.0022778 -2.0021786 -1.4599552 -0.4114072 -0.3718573 -0.3596463 -0.2630116 -0.2061099 0.2359488 0.2722990 0.3069899 0.3105751 0.3578800 0.3613892 0.3776342 0.4524916 0.4778216 0.4908776 0.5013951 0.5101991 0.5617655 0.5800513 0.6450945 0.6976721 0.7084551 0.8209907 0.8744824 0.9103036 0.9427645 0.9497404 1.0010570 1.0241341 1.0651113 1.1057530 1.1174392 1.1712678 1.1780896 1.1899118 1.1947674 1.2516743 1.2588106 1.2755849 1.3479693 1.3942401 1.4092531 1.4985276 1.5273608 1.5916169 1.6048458 1.6397813 1.6994954 1.7318937 1.7827443 1.8187836 1.8390762 1.8616717 1.8846138 1.9251397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.90000 0.70000 7843 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850387 -3.3845674 -3.3804262 -3.3799609 -3.3766903 -3.3756998 -2.0032935 -2.0032517 -2.0032091 -2.0031827 -2.0031557 -2.0030948 -2.0022958 -2.0022878 -2.0022588 -2.0021727 -1.4600204 -0.4119017 -0.3688407 -0.3615363 -0.2635762 -0.2063555 0.2354972 0.2730767 0.3071028 0.3097006 0.3573002 0.3631946 0.3782400 0.4529053 0.4778460 0.4914741 0.5018910 0.5123789 0.5587733 0.5805487 0.6436592 0.6971923 0.7093120 0.8184020 0.8795627 0.9142107 0.9386313 0.9646006 0.9883948 1.0320184 1.0486102 1.1028428 1.1164721 1.1756747 1.1777760 1.1893788 1.1926916 1.2526372 1.2576402 1.2762710 1.3461715 1.3944148 1.4083785 1.5201840 1.5287164 1.5844699 1.6105530 1.6256014 1.7038384 1.7462594 1.7658923 1.8185788 1.8292520 1.8559323 1.8807159 1.9291658 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.72000 7844 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845425 -3.3845091 -3.3804951 -3.3804611 -3.3766264 -3.3757561 -2.0033151 -2.0032512 -2.0032054 -2.0031791 -2.0031199 -2.0030806 -2.0023152 -2.0022594 -2.0022425 -2.0021660 -1.4591002 -0.4053696 -0.3897008 -0.3552770 -0.2557362 -0.2036637 0.2422315 0.2629390 0.3088313 0.3171652 0.3412123 0.3654927 0.3700815 0.4485053 0.4738768 0.4832841 0.4914913 0.4996869 0.5772175 0.5824645 0.6492234 0.7041002 0.7062774 0.8256581 0.8601850 0.8808213 0.8947579 0.9564993 1.0116255 1.0776283 1.1220507 1.1421024 1.1446760 1.1564936 1.1851364 1.1910985 1.1964080 1.2494482 1.2577217 1.2759725 1.3552690 1.3946361 1.3993278 1.4245024 1.5110512 1.5475060 1.5932008 1.6587025 1.7030730 1.7562222 1.8214157 1.8773257 1.8854055 1.9138924 1.9268157 1.9434340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.72000 7845 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847131 -3.3845052 -3.3804957 -3.3802903 -3.3766455 -3.3757386 -2.0033104 -2.0032451 -2.0032047 -2.0031918 -2.0031292 -2.0030872 -2.0023137 -2.0022839 -2.0022515 -2.0021680 -1.4593665 -0.4073292 -0.3850110 -0.3560171 -0.2573993 -0.2047474 0.2407991 0.2655867 0.3080548 0.3153784 0.3468177 0.3631240 0.3724030 0.4498081 0.4756856 0.4857228 0.4951018 0.5015129 0.5751259 0.5786788 0.6494813 0.7018149 0.7059418 0.8287647 0.8576257 0.8891705 0.9036608 0.9664107 0.9955735 1.0685945 1.1080394 1.1312547 1.1360381 1.1580701 1.1830485 1.1909030 1.1976583 1.2495391 1.2590235 1.2749629 1.3557601 1.3935696 1.4080590 1.4343459 1.5142127 1.5643929 1.5970284 1.6586150 1.6985686 1.7406572 1.8155916 1.8551709 1.8782699 1.8975044 1.9162201 1.9280042 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 1281.290 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.72000 7846 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848614 -3.3844902 -3.3805084 -3.3801421 -3.3766610 -3.3757251 -2.0033144 -2.0032514 -2.0032024 -2.0031922 -2.0031466 -2.0030911 -2.0023160 -2.0022922 -2.0022591 -2.0021725 -1.4595786 -0.4089458 -0.3803274 -0.3573871 -0.2588301 -0.2056364 0.2396267 0.2678547 0.3075372 0.3136658 0.3517920 0.3611581 0.3743599 0.4510388 0.4769000 0.4877086 0.4972190 0.5042688 0.5704320 0.5776553 0.6479046 0.6992489 0.7070728 0.8264872 0.8624897 0.8952551 0.9180601 0.9702646 0.9895926 1.0514495 1.0928483 1.1215381 1.1320301 1.1620979 1.1816800 1.1898393 1.1979842 1.2501682 1.2587682 1.2752258 1.3525166 1.3927385 1.4085481 1.4592500 1.5163713 1.5776679 1.6015831 1.6580776 1.6931697 1.7336410 1.8066567 1.8321878 1.8683902 1.8820070 1.9071896 1.9246487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.364 Mflops Seclr4(Backtransform (CPU)) : 0.040 223.027 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.72000 7847 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849682 -3.3844788 -3.3805176 -3.3800348 -3.3766722 -3.3757165 -2.0033139 -2.0032526 -2.0032049 -2.0031911 -2.0031540 -2.0031005 -2.0023173 -2.0022965 -2.0022802 -2.0021784 -1.4597328 -0.4101394 -0.3758953 -0.3593262 -0.2599383 -0.2062923 0.2387667 0.2696219 0.3073218 0.3121224 0.3557247 0.3597081 0.3758047 0.4521089 0.4775762 0.4891710 0.4981836 0.5074187 0.5653265 0.5778382 0.6454465 0.6977693 0.7083580 0.8217254 0.8709741 0.9004085 0.9352604 0.9606087 0.9999385 1.0314682 1.0763803 1.1148223 1.1296042 1.1671669 1.1808520 1.1888164 1.1962662 1.2510700 1.2573013 1.2762190 1.3490358 1.3919851 1.4073844 1.4868204 1.5193204 1.5865655 1.6025167 1.6477361 1.6986391 1.7337646 1.7901003 1.8193972 1.8575230 1.8695768 1.8963240 1.9293117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.72000 7848 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850331 -3.3844719 -3.3805232 -3.3799688 -3.3766786 -3.3757104 -2.0032898 -2.0032518 -2.0032028 -2.0031873 -2.0031551 -2.0030927 -2.0022972 -2.0022805 -2.0022603 -2.0021667 -1.4598265 -0.4108693 -0.3721220 -0.3615518 -0.2606414 -0.2066929 0.2382440 0.2707558 0.3073648 0.3109406 0.3581903 0.3588999 0.3766770 0.4528794 0.4778655 0.4900717 0.4986289 0.5098856 0.5614850 0.5782476 0.6433327 0.6970812 0.7093926 0.8180575 0.8778569 0.9044679 0.9509191 0.9551878 0.9987104 1.0264126 1.0589725 1.1107355 1.1282910 1.1721150 1.1805157 1.1888530 1.1937555 1.2523884 1.2558529 1.2772129 1.3466236 1.3916578 1.4065578 1.5064203 1.5274031 1.5866915 1.6051488 1.6321724 1.7096238 1.7395035 1.7714361 1.8152973 1.8470739 1.8627328 1.8883885 1.9346694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.080 110.881 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.72000 7849 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850557 -3.3844698 -3.3805251 -3.3799465 -3.3766806 -3.3757085 -2.0032976 -2.0032523 -2.0032095 -2.0031850 -2.0031654 -2.0030915 -2.0022957 -2.0022894 -2.0022545 -2.0021706 -1.4598578 -0.4111149 -0.3702957 -0.3628537 -0.2608828 -0.2068276 0.2380683 0.2711454 0.3074484 0.3104603 0.3584272 0.3592417 0.3769639 0.4531603 0.4779349 0.4903776 0.4987648 0.5108286 0.5600393 0.5784386 0.6425086 0.6968904 0.7097869 0.8167312 0.8804494 0.9061762 0.9476468 0.9707448 0.9838035 1.0409837 1.0418868 1.1092697 1.1278898 1.1743680 1.1804850 1.1892962 1.1916660 1.2533657 1.2547102 1.2772914 1.3457844 1.3915195 1.4062835 1.5109290 1.5364478 1.5815436 1.6116792 1.6217302 1.7138168 1.7478308 1.7591322 1.8145803 1.8421381 1.8606111 1.8853447 1.9369091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.74000 7850 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844501 -3.3844110 -3.3805950 -3.3805556 -3.3766046 -3.3757755 -2.0033002 -2.0032292 -2.0032100 -2.0031708 -2.0031120 -2.0030581 -2.0023081 -2.0022719 -2.0022445 -2.0021594 -1.4588024 -0.4035562 -0.3941703 -0.3548433 -0.2532821 -0.2030050 0.2440957 0.2593714 0.3097108 0.3191830 0.3358265 0.3667765 0.3688983 0.4469974 0.4718407 0.4805520 0.4874045 0.4992542 0.5770975 0.5869270 0.6483506 0.7039638 0.7076702 0.8229874 0.8629940 0.8716250 0.8887849 0.9463521 1.0299531 1.0830641 1.1377852 1.1515177 1.1536704 1.1610177 1.1865489 1.1905802 1.1987274 1.2474119 1.2558133 1.2779180 1.3520771 1.3927097 1.3938647 1.4272554 1.5020558 1.5254869 1.5860490 1.6583188 1.7062927 1.7782279 1.8239544 1.8911419 1.8921024 1.9332711 1.9412149 1.9635985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.74000 7851 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846361 -3.3844079 -3.3805954 -3.3803696 -3.3766257 -3.3757568 -2.0033116 -2.0032456 -2.0032074 -2.0031841 -2.0031279 -2.0030848 -2.0023143 -2.0022820 -2.0022496 -2.0021660 -1.4590812 -0.4054858 -0.3896474 -0.3555953 -0.2547429 -0.2042386 0.2430463 0.2622586 0.3088015 0.3173438 0.3408741 0.3655760 0.3699759 0.4484878 0.4738153 0.4832097 0.4912314 0.5009048 0.5748056 0.5826081 0.6490795 0.7022139 0.7070835 0.8263554 0.8589475 0.8785563 0.8968812 0.9568200 1.0132012 1.0783944 1.1211163 1.1431615 1.1483776 1.1568009 1.1857133 1.1895796 1.1984035 1.2485100 1.2567957 1.2765313 1.3547236 1.3913970 1.4052869 1.4303789 1.5043569 1.5469146 1.5881337 1.6587226 1.7012109 1.7603630 1.8179056 1.8700037 1.8871019 1.9167230 1.9268031 1.9475666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.74000 7852 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848034 -3.3843910 -3.3806093 -3.3802020 -3.3766431 -3.3757412 -2.0033124 -2.0032496 -2.0032008 -2.0031844 -2.0031435 -2.0030869 -2.0023145 -2.0022762 -2.0022583 -2.0021706 -1.4593103 -0.4072402 -0.3848901 -0.3569750 -0.2560375 -0.2052993 0.2421512 0.2647786 0.3081368 0.3155425 0.3456812 0.3634094 0.3720656 0.4499685 0.4753094 0.4854606 0.4939072 0.5029210 0.5720682 0.5788388 0.6477412 0.6998535 0.7077641 0.8258538 0.8602096 0.8856649 0.9099941 0.9680170 0.9995913 1.0643576 1.1045118 1.1327136 1.1447124 1.1589202 1.1844937 1.1882368 1.1991954 1.2492129 1.2570559 1.2762277 1.3522295 1.3893284 1.4101024 1.4494021 1.5062176 1.5660266 1.5928878 1.6604535 1.6940411 1.7482630 1.8103328 1.8430733 1.8799481 1.8997936 1.9217061 1.9362677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.74000 7853 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849314 -3.3843779 -3.3806204 -3.3800743 -3.3766564 -3.3757308 -2.0033195 -2.0032507 -2.0032039 -2.0031877 -2.0031505 -2.0030874 -2.0023114 -2.0022846 -2.0022722 -2.0021739 -1.4594858 -0.4086273 -0.3802202 -0.3589447 -0.2570984 -0.2061326 0.2414575 0.2668315 0.3077681 0.3138486 0.3498281 0.3616654 0.3737269 0.4513721 0.4763361 0.4872161 0.4951848 0.5054322 0.5681709 0.5770032 0.6450709 0.6985555 0.7086188 0.8211436 0.8678388 0.8917403 0.9261093 0.9713414 0.9976565 1.0436995 1.0878700 1.1249370 1.1421172 1.1630104 1.1836488 1.1873284 1.1981409 1.2496285 1.2562914 1.2768584 1.3488544 1.3876110 1.4098768 1.4744428 1.5106793 1.5789426 1.5979550 1.6554699 1.6937706 1.7428272 1.7978887 1.8208928 1.8730264 1.8838471 1.9131456 1.9352017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.74000 7854 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850177 -3.3843688 -3.3806279 -3.3799874 -3.3766649 -3.3757228 -2.0033106 -2.0032505 -2.0032024 -2.0031888 -2.0031553 -2.0030989 -2.0022955 -2.0022851 -2.0022772 -2.0021700 -1.4596046 -0.4095788 -0.3759543 -0.3613348 -0.2578548 -0.2067035 0.2409893 0.2683009 0.3076942 0.3124214 0.3529135 0.3604487 0.3748484 0.4525459 0.4769427 0.4884152 0.4955849 0.5078032 0.5642499 0.5766013 0.6422986 0.6980753 0.7094424 0.8164675 0.8758885 0.8965141 0.9448757 0.9644142 1.0056676 1.0254169 1.0700883 1.1198276 1.1403472 1.1677848 1.1832912 1.1871891 1.1956090 1.2504622 1.2551228 1.2778177 1.3461051 1.3863174 1.4092867 1.4915780 1.5231483 1.5851462 1.6018119 1.6401994 1.7063801 1.7414946 1.7785271 1.8108181 1.8661703 1.8730018 1.9014665 1.9405140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.74000 7855 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850621 -3.3843644 -3.3806318 -3.3799437 -3.3766694 -3.3757190 -2.0033003 -2.0032517 -2.0032074 -2.0031866 -2.0031714 -2.0030932 -2.0022863 -2.0022834 -2.0022621 -2.0021662 -1.4596645 -0.4100618 -0.3728420 -0.3634866 -0.2582491 -0.2069932 0.2407536 0.2690698 0.3077854 0.3115323 0.3545812 0.3598031 0.3754033 0.4532272 0.4772069 0.4890285 0.4956520 0.5092410 0.5618578 0.5766394 0.6405716 0.6979822 0.7099394 0.8138155 0.8807719 0.8992788 0.9589038 0.9651687 0.9915319 1.0338968 1.0517105 1.1171391 1.1395124 1.1711832 1.1831672 1.1886079 1.1922841 1.2511675 1.2542377 1.2780712 1.3446283 1.3857644 1.4089598 1.4969494 1.5404492 1.5824677 1.6082748 1.6249384 1.7197685 1.7425504 1.7617231 1.8075120 1.8581278 1.8709957 1.8934586 1.9448810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.733 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.76000 7856 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843501 -3.3843065 -3.3807032 -3.3806580 -3.3765798 -3.3757970 -2.0032991 -2.0032349 -2.0032139 -2.0031720 -2.0031172 -2.0030579 -2.0023105 -2.0022742 -2.0022415 -2.0021421 -1.4584969 -0.4025647 -0.3976074 -0.3543985 -0.2512352 -0.2020641 0.2453091 0.2556393 0.3107212 0.3212531 0.3313544 0.3643295 0.3715114 0.4453723 0.4696644 0.4776170 0.4832700 0.4985414 0.5783143 0.5910905 0.6470582 0.7040447 0.7077551 0.8219064 0.8575494 0.8728553 0.8835363 0.9363257 1.0476915 1.0857287 1.1515709 1.1554279 1.1643378 1.1695810 1.1851896 1.1920282 1.2055357 1.2437168 1.2546886 1.2799744 1.3466222 1.3870306 1.3938465 1.4326029 1.4930134 1.5014798 1.5805297 1.6576333 1.7095203 1.8009992 1.8275195 1.8955834 1.9048504 1.9511469 1.9608162 1.9815910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 0.76000 7857 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3843034 -3.3807023 -3.3804571 -3.3766029 -3.3757766 -2.0033115 -2.0032489 -2.0032128 -2.0031782 -2.0031401 -2.0030660 -2.0023155 -2.0022844 -2.0022551 -2.0021497 -1.4587835 -0.4035928 -0.3941642 -0.3551550 -0.2524851 -0.2034055 0.2447500 0.2588072 0.3096843 0.3193866 0.3355176 0.3667902 0.3688326 0.4469473 0.4716366 0.4804858 0.4872566 0.5004036 0.5751218 0.5869160 0.6481422 0.7020280 0.7084244 0.8243384 0.8587714 0.8711150 0.8916610 0.9467701 1.0313704 1.0848401 1.1360111 1.1502956 1.1593510 1.1616181 1.1869266 1.1891435 1.2008154 1.2459169 1.2552047 1.2781808 1.3512400 1.3900578 1.4010388 1.4312230 1.4935020 1.5267666 1.5816531 1.6581379 1.7043774 1.7813464 1.8205585 1.8832618 1.8947420 1.9369594 1.9410934 1.9679287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.76000 7858 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847369 -3.3842847 -3.3807182 -3.3802711 -3.3766217 -3.3757593 -2.0033159 -2.0032499 -2.0032058 -2.0031772 -2.0031422 -2.0030847 -2.0023156 -2.0022769 -2.0022538 -2.0021551 -1.4590253 -0.4053548 -0.3895189 -0.3565360 -0.2536098 -0.2046155 0.2442590 0.2616129 0.3088667 0.3175280 0.3398068 0.3658509 0.3696089 0.4485784 0.4731812 0.4829803 0.4903822 0.5022152 0.5721884 0.5824510 0.6469790 0.6998814 0.7092305 0.8246235 0.8576677 0.8778860 0.9037477 0.9593426 1.0161829 1.0758278 1.1167556 1.1433571 1.1565398 1.1582956 1.1866283 1.1869765 1.2008050 1.2470391 1.2557242 1.2773671 1.3497856 1.3868612 1.4122368 1.4416476 1.4951985 1.5510806 1.5852186 1.6606323 1.6969055 1.7651859 1.8126064 1.8564670 1.8897773 1.9210117 1.9321445 1.9557887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 0.76000 7859 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848849 -3.3842693 -3.3807310 -3.3801234 -3.3766387 -3.3757470 -2.0033216 -2.0032506 -2.0032076 -2.0031813 -2.0031492 -2.0030848 -2.0023129 -2.0022822 -2.0022735 -2.0021723 -1.4592179 -0.4068935 -0.3847305 -0.3585187 -0.2545678 -0.2056199 0.2438690 0.2639648 0.3083354 0.3157202 0.3438236 0.3638754 0.3714280 0.4502443 0.4743283 0.4850172 0.4921758 0.5042382 0.5693724 0.5785924 0.6440953 0.6991322 0.7096501 0.8198522 0.8638213 0.8853180 0.9183122 0.9714818 1.0052797 1.0572445 1.0993949 1.1354866 1.1542815 1.1596121 1.1852044 1.1863401 1.1999716 1.2473983 1.2556651 1.2775215 1.3467281 1.3840643 1.4138138 1.4626345 1.5011788 1.5693782 1.5912500 1.6609828 1.6908238 1.7548090 1.8028457 1.8283415 1.8837042 1.9043681 1.9296425 1.9455946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.020 446.054 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.76000 7860 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849925 -3.3842584 -3.3807405 -3.3800162 -3.3766496 -3.3757370 -2.0033225 -2.0032514 -2.0032056 -2.0031938 -2.0031544 -2.0031030 -2.0023208 -2.0022947 -2.0022848 -2.0021796 -1.4593581 -0.4080452 -0.3801430 -0.3609929 -0.2553055 -0.2063672 0.2435929 0.2657634 0.3081157 0.3140977 0.3471404 0.3623627 0.3727793 0.4518069 0.4751065 0.4865183 0.4927620 0.5063338 0.5663773 0.5763138 0.6406751 0.6994308 0.7098833 0.8140443 0.8721011 0.8918494 0.9356680 0.9751185 1.0061270 1.0347337 1.0814570 1.1297237 1.1521446 1.1633542 1.1848321 1.1860774 1.1977419 1.2475309 1.2551565 1.2781502 1.3439290 1.3819124 1.4134001 1.4774251 1.5167841 1.5797943 1.5983805 1.6492502 1.6984734 1.7493519 1.7871774 1.8083937 1.8808137 1.8889470 1.9188685 1.9470079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.804 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.76000 7861 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850584 -3.3842517 -3.3807462 -3.3799503 -3.3766560 -3.3757311 -2.0033052 -2.0032518 -2.0032021 -2.0031916 -2.0031706 -2.0030904 -2.0022872 -2.0022859 -2.0022641 -2.0021651 -1.4594432 -0.4087532 -0.3762413 -0.3635853 -0.2557723 -0.2068261 0.2434308 0.2669005 0.3081431 0.3128794 0.3493503 0.3614176 0.3735880 0.4529689 0.4755409 0.4874475 0.4927388 0.5079439 0.5638575 0.5754566 0.6379898 0.7000933 0.7099400 0.8099357 0.8783560 0.8963949 0.9557335 0.9710918 1.0034978 1.0272241 1.0626153 1.1261940 1.1508961 1.1669532 1.1856527 1.1870801 1.1943313 1.2476974 1.2549028 1.2786216 1.3421188 1.3807241 1.4130318 1.4830041 1.5388349 1.5826943 1.6051601 1.6319600 1.7152446 1.7451761 1.7675104 1.8008938 1.8758470 1.8824546 1.9065396 1.9527084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.130 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.76000 7862 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850802 -3.3842495 -3.3807480 -3.3799276 -3.3766579 -3.3757290 -2.0033065 -2.0032511 -2.0032005 -2.0031882 -2.0031654 -2.0030875 -2.0022945 -2.0022850 -2.0022547 -2.0021679 -1.4594717 -0.4089917 -0.3744041 -0.3649793 -0.2559322 -0.2069807 0.2433777 0.2672916 0.3082088 0.3124018 0.3501304 0.3610908 0.3738560 0.4534042 0.4756775 0.4877655 0.4926606 0.5085499 0.5628761 0.5752789 0.6369796 0.7004221 0.7099251 0.8084860 0.8806615 0.8980262 0.9682012 0.9736002 0.9865216 1.0417854 1.0454515 1.1249140 1.1505477 1.1683857 1.1858643 1.1893813 1.1912294 1.2478057 1.2547835 1.2789575 1.3415125 1.3803125 1.4129318 1.4843826 1.5513848 1.5806904 1.6106752 1.6211228 1.7290752 1.7384284 1.7584286 1.7990988 1.8710599 1.8840256 1.9008666 1.9554368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.019 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.78000 7863 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842430 -3.3841937 -3.3808183 -3.3807675 -3.3765549 -3.3758193 -2.0033068 -2.0032338 -2.0031950 -2.0031507 -2.0031183 -2.0030458 -2.0023193 -2.0022563 -2.0022209 -2.0021368 -1.4581885 -0.4050354 -0.3973443 -0.3539485 -0.2495698 -0.2009133 0.2457096 0.2518233 0.3118737 0.3233293 0.3280645 0.3614617 0.3746424 0.4437271 0.4674681 0.4745181 0.4790863 0.4973123 0.5807986 0.5949114 0.6455112 0.7043031 0.7060806 0.8221805 0.8508211 0.8783978 0.8790544 0.9266828 1.0630948 1.0879803 1.1498413 1.1723140 1.1732554 1.1769110 1.1835589 1.1938955 1.2181907 1.2398195 1.2536857 1.2820711 1.3396634 1.3822228 1.3950714 1.4398484 1.4764915 1.4846088 1.5761586 1.6571429 1.7127141 1.8241386 1.8327355 1.8981930 1.9164439 1.9646272 1.9842755 1.9951720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.78000 7864 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844581 -3.3841916 -3.3808164 -3.3805529 -3.3765794 -3.3757979 -2.0033141 -2.0032463 -2.0032108 -2.0031749 -2.0031330 -2.0030570 -2.0023209 -2.0022643 -2.0022467 -2.0021474 -1.4584781 -0.4024115 -0.3977621 -0.3547031 -0.2506245 -0.2023013 0.2457757 0.2552181 0.3107031 0.3214675 0.3310857 0.3642476 0.3715226 0.4452791 0.4693811 0.4775608 0.4832225 0.4995504 0.5766267 0.5910652 0.6468830 0.7014096 0.7090002 0.8238139 0.8535955 0.8696180 0.8886372 0.9367753 1.0491502 1.0882614 1.1499715 1.1519788 1.1693177 1.1722014 1.1860118 1.1910028 1.2067238 1.2422543 1.2542157 1.2800765 1.3455491 1.3903141 1.3958769 1.4356916 1.4811050 1.5064802 1.5765931 1.6574811 1.7076524 1.8030575 1.8245434 1.8939276 1.9021642 1.9541277 1.9604492 1.9858773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.78000 7865 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846613 -3.3841713 -3.3808332 -3.3803491 -3.3766003 -3.3757789 -2.0033138 -2.0032484 -2.0032101 -2.0031770 -2.0031403 -2.0030648 -2.0023155 -2.0022755 -2.0022497 -2.0021490 -1.4587279 -0.4033978 -0.3940571 -0.3560774 -0.2515699 -0.2036175 0.2457964 0.2583419 0.3097300 0.3195851 0.3345264 0.3666540 0.3688462 0.4469381 0.4708574 0.4802899 0.4867089 0.5015419 0.5727530 0.5866257 0.6458541 0.6991827 0.7107604 0.8241781 0.8531566 0.8728053 0.8998889 0.9494884 1.0339651 1.0844089 1.1301710 1.1481678 1.1618262 1.1699881 1.1855064 1.1884909 1.2033998 1.2440316 1.2547685 1.2786894 1.3451027 1.3860221 1.4125242 1.4379183 1.4833653 1.5337355 1.5792717 1.6598110 1.7006672 1.7835247 1.8154644 1.8698413 1.8996381 1.9413338 1.9436823 1.9765262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.78000 7866 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848292 -3.3841543 -3.3808481 -3.3801816 -3.3766172 -3.3757645 -2.0033194 -2.0032495 -2.0032072 -2.0031763 -2.0031432 -2.0030834 -2.0023158 -2.0022715 -2.0022639 -2.0021543 -1.4589333 -0.4049755 -0.3893250 -0.3580592 -0.2523907 -0.2047689 0.2458345 0.2610346 0.3090279 0.3177082 0.3380538 0.3662979 0.3689608 0.4487414 0.4719554 0.4825920 0.4890278 0.5034601 0.5696533 0.5820109 0.6427578 0.6987986 0.7113778 0.8188484 0.8582645 0.8810754 0.9127303 0.9638766 1.0205061 1.0703682 1.1111432 1.1441155 1.1579392 1.1671661 1.1836521 1.1883591 1.2022231 1.2445150 1.2551573 1.2782297 1.3426673 1.3820836 1.4180824 1.4526137 1.4909645 1.5571256 1.5844741 1.6631261 1.6918430 1.7685704 1.8053054 1.8411558 1.8948288 1.9255143 1.9405151 1.9639008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.78000 7867 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3841408 -3.3808593 -3.3800540 -3.3766304 -3.3757529 -2.0033241 -2.0032501 -2.0032055 -2.0031803 -2.0031518 -2.0030927 -2.0023198 -2.0022797 -2.0022674 -2.0021603 -1.4590908 -0.4062905 -0.3845563 -0.3605734 -0.2530558 -0.2056846 0.2458920 0.2631873 0.3086437 0.3159381 0.3412700 0.3645254 0.3704993 0.4506062 0.4727032 0.4843936 0.4900164 0.5053698 0.5672686 0.5780597 0.6387090 0.6999550 0.7112781 0.8115565 0.8663993 0.8900147 0.9279888 0.9767659 1.0122776 1.0483917 1.0929472 1.1396237 1.1583079 1.1650694 1.1830695 1.1883160 1.2002080 1.2444835 1.2554166 1.2785568 1.3400479 1.3789275 1.4181511 1.4651672 1.5089189 1.5726063 1.5929799 1.6580984 1.6915193 1.7591573 1.7937750 1.8131062 1.8917929 1.9094976 1.9371415 1.9557271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1729.742 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.804 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.84000 0.78000 7868 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850447 -3.3841323 -3.3808673 -3.3799676 -3.3766393 -3.3757450 -2.0033279 -2.0032514 -2.0032048 -2.0031945 -2.0031703 -2.0030874 -2.0022988 -2.0022759 -2.0022708 -2.0021516 -1.4591973 -0.4072043 -0.3801694 -0.3633898 -0.2535273 -0.2063177 0.2459459 0.2646967 0.3085563 0.3144570 0.3437434 0.3632699 0.3715492 0.4522521 0.4731219 0.4856271 0.4900648 0.5070111 0.5653894 0.5755093 0.6350485 0.7019481 0.7105691 0.8056796 0.8732738 0.8973403 0.9465426 0.9812278 1.0131235 1.0271090 1.0738380 1.1359282 1.1594379 1.1647859 1.1845780 1.1883735 1.1967537 1.2441789 1.2553705 1.2788852 1.3380734 1.3768061 1.4176874 1.4706183 1.5337995 1.5797080 1.6024497 1.6413415 1.7051674 1.7528198 1.7760845 1.7963863 1.8922900 1.8954591 1.9238903 1.9603439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.86000 0.78000 7869 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850883 -3.3841278 -3.3808710 -3.3799234 -3.3766434 -3.3757410 -2.0033084 -2.0032514 -2.0031970 -2.0031909 -2.0031726 -2.0030880 -2.0022879 -2.0022735 -2.0022618 -2.0021495 -1.4592511 -0.4076703 -0.3770087 -0.3657467 -0.2537724 -0.2066403 0.2459799 0.2654799 0.3086260 0.3135584 0.3451005 0.3626219 0.3720731 0.4532572 0.4732880 0.4862624 0.4898507 0.5079726 0.5642229 0.5744244 0.6328979 0.7037638 0.7095983 0.8025125 0.8771109 0.9013537 0.9672629 0.9801293 0.9955582 1.0354110 1.0545115 1.1338688 1.1596032 1.1655632 1.1876155 1.1887597 1.1927850 1.2439830 1.2555525 1.2793892 1.3370369 1.3757588 1.4174734 1.4726597 1.5551137 1.5807595 1.6099086 1.6245026 1.7242333 1.7431564 1.7605400 1.7914224 1.8856680 1.8967317 1.9125612 1.9659253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.80000 7870 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841296 -3.3840744 -3.3809406 -3.3808839 -3.3765288 -3.3758439 -2.0033104 -2.0032341 -2.0032024 -2.0031446 -2.0031172 -2.0030455 -2.0023203 -2.0022599 -2.0022204 -2.0021354 -1.4578820 -0.4090743 -0.3952568 -0.3535011 -0.2482301 -0.1996538 0.2445810 0.2486882 0.3131578 0.3252552 0.3261901 0.3584842 0.3779889 0.4421400 0.4652907 0.4712828 0.4748463 0.4955389 0.5843188 0.5983595 0.6438422 0.7027190 0.7046492 0.8219340 0.8480749 0.8753899 0.8849266 0.9176471 1.0712201 1.0950670 1.1459422 1.1759678 1.1774100 1.1856903 1.1933867 1.1961252 1.2343705 1.2369383 1.2527493 1.2840750 1.3321794 1.3780352 1.3972502 1.4483807 1.4511734 1.4775220 1.5724819 1.6569546 1.7155359 1.8395245 1.8472180 1.8979732 1.9283136 1.9721272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 956.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.489 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.74000 0.80000 7871 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843575 -3.3840730 -3.3809374 -3.3806561 -3.3765547 -3.3758204 -2.0033200 -2.0032441 -2.0031945 -2.0031586 -2.0031349 -2.0030433 -2.0023247 -2.0022566 -2.0022309 -2.0021401 -1.4581699 -0.4048280 -0.3975268 -0.3542464 -0.2491243 -0.2010104 0.2459370 0.2515991 0.3118562 0.3235530 0.3278408 0.3613557 0.3746526 0.4435831 0.4671350 0.4744768 0.4791357 0.4981616 0.5792491 0.5949713 0.6454781 0.7001147 0.7085611 0.8244976 0.8480284 0.8694077 0.8887746 0.9271220 1.0649205 1.0906149 1.1476296 1.1666831 1.1750154 1.1824182 1.1875014 1.1930160 1.2181913 1.2386084 1.2530101 1.2819892 1.3386117 1.3905711 1.3921498 1.4422828 1.4651943 1.4897161 1.5726224 1.6569530 1.7107495 1.8240823 1.8314391 1.9012275 1.9100790 1.9666135 1.9826833 1.9993990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.80000 7872 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845776 -3.3840510 -3.3809564 -3.3804356 -3.3765775 -3.3758010 -2.0033155 -2.0032477 -2.0032213 -2.0031652 -2.0031413 -2.0030566 -2.0023177 -2.0022800 -2.0022617 -2.0021481 -1.4584228 -0.4020672 -0.3977679 -0.3556063 -0.2499037 -0.2023712 0.2466370 0.2549388 0.3107243 0.3216803 0.3301821 0.3639628 0.3716480 0.4451400 0.4685116 0.4774027 0.4829518 0.5004912 0.5742415 0.5908720 0.6445754 0.6978344 0.7114790 0.8255008 0.8472998 0.8694091 0.8987647 0.9394675 1.0515549 1.0896281 1.1443751 1.1473877 1.1696286 1.1818605 1.1861211 1.1895148 1.2086093 1.2403333 1.2538278 1.2801963 1.3389837 1.3863311 1.4099397 1.4392169 1.4707652 1.5157907 1.5746500 1.6588599 1.7043523 1.8022554 1.8205098 1.8819038 1.9086987 1.9568192 1.9603534 1.9944982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1243.342 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1040.938 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.80000 7873 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847641 -3.3840320 -3.3809725 -3.3802491 -3.3765960 -3.3757836 -2.0033168 -2.0032457 -2.0032113 -2.0031640 -2.0031415 -2.0030605 -2.0023190 -2.0022705 -2.0022632 -2.0021494 -1.4586364 -0.4029691 -0.3938575 -0.3575759 -0.2505771 -0.2036257 0.2471979 0.2580188 0.3098477 0.3197705 0.3328852 0.3662011 0.3690630 0.4469357 0.4695131 0.4799600 0.4857494 0.5025991 0.5702095 0.5861365 0.6412904 0.6975572 0.7129197 0.8192426 0.8520266 0.8774922 0.9099935 0.9542531 1.0376896 1.0814824 1.1235911 1.1455752 1.1639533 1.1784792 1.1828637 1.1897391 1.2051374 1.2413575 1.2546953 1.2792175 1.3371276 1.3809962 1.4218994 1.4455795 1.4802933 1.5421615 1.5788927 1.6627494 1.6956464 1.7834830 1.8085724 1.8553137 1.9067165 1.9449508 1.9495705 1.9842717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.80000 7874 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849126 -3.3840172 -3.3809857 -3.3801019 -3.3766114 -3.3757705 -2.0033322 -2.0032496 -2.0032116 -2.0031780 -2.0031577 -2.0030803 -2.0023143 -2.0022735 -2.0022682 -2.0021550 -1.4588068 -0.4043501 -0.3890825 -0.3601023 -0.2511366 -0.2046852 0.2476942 0.2605881 0.3092844 0.3178959 0.3356319 0.3669042 0.3680387 0.4489433 0.4701304 0.4820425 0.4872286 0.5045472 0.5674732 0.5813658 0.6366543 0.6991323 0.7132913 0.8099630 0.8603790 0.8885278 0.9228161 0.9701239 1.0260563 1.0627458 1.1044586 1.1451644 1.1593586 1.1751980 1.1812669 1.1902590 1.2025726 1.2412338 1.2552359 1.2787906 1.3347445 1.3765347 1.4231455 1.4556739 1.4999559 1.5631140 1.5864124 1.6643876 1.6882067 1.7697828 1.7964246 1.8257526 1.9030912 1.9294528 1.9498732 1.9703476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 981.414 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.82000 0.80000 7875 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850208 -3.3840063 -3.3809954 -3.3799947 -3.3766222 -3.3757606 -2.0033320 -2.0032506 -2.0032063 -2.0031917 -2.0031685 -2.0030907 -2.0023169 -2.0022829 -2.0022691 -2.0021562 -1.4589307 -0.4054369 -0.3844116 -0.3630333 -0.2515616 -0.2054832 0.2480996 0.2625175 0.3090482 0.3162145 0.3380278 0.3653491 0.3693142 0.4509785 0.4703703 0.4835849 0.4875533 0.5062583 0.5659539 0.5773108 0.6320460 0.7019392 0.7127062 0.8018894 0.8679170 0.8991053 0.9387255 0.9836397 1.0202214 1.0386694 1.0852030 1.1447089 1.1576380 1.1729494 1.1818777 1.1906187 1.1992833 1.2407928 1.2558978 1.2791417 1.3326836 1.3732841 1.4226307 1.4610016 1.5266928 1.5745999 1.5978603 1.6520854 1.6954989 1.7607789 1.7841644 1.7983349 1.9029154 1.9140161 1.9420884 1.9681392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.80000 7876 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850863 -3.3839998 -3.3810011 -3.3799291 -3.3766285 -3.3757545 -2.0033254 -2.0032508 -2.0032005 -2.0031912 -2.0031722 -2.0030845 -2.0022934 -2.0022770 -2.0022731 -2.0021494 -1.4590060 -0.4061131 -0.3804393 -0.3659235 -0.2518286 -0.2059773 0.2483662 0.2637168 0.3090572 0.3149699 0.3396771 0.3643768 0.3700881 0.4526086 0.4703331 0.4845389 0.4873121 0.5074680 0.5652885 0.5746250 0.6287004 0.7052839 0.7111068 0.7965638 0.8729845 0.9061925 0.9585595 0.9890688 1.0100440 1.0299722 1.0654205 1.1433830 1.1579556 1.1716945 1.1852967 1.1910191 1.1950316 1.2402723 1.2562163 1.2796638 1.3314128 1.3713352 1.4222791 1.4636437 1.5527901 1.5792867 1.6082300 1.6330820 1.7123186 1.7533123 1.7660673 1.7858033 1.9008377 1.9073633 1.9285331 1.9753507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 977.226 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.86000 0.80000 7877 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851082 -3.3839976 -3.3810030 -3.3799074 -3.3766306 -3.3757525 -2.0033238 -2.0032501 -2.0031951 -2.0031934 -2.0031694 -2.0030837 -2.0023051 -2.0022743 -2.0022712 -2.0021521 -1.4590313 -0.4063418 -0.3786053 -0.3673913 -0.2519199 -0.2061445 0.2484596 0.2641240 0.3091075 0.3144925 0.3402656 0.3640416 0.3703452 0.4532530 0.4702680 0.4848585 0.4871400 0.5079066 0.5651137 0.5736953 0.6274791 0.7083013 0.7087494 0.7947100 0.8747803 0.9085964 0.9758797 0.9896255 0.9910960 1.0435573 1.0482653 1.1426560 1.1582601 1.1712109 1.1893552 1.1901186 1.1918492 1.2400412 1.2563788 1.2798065 1.3309485 1.3706898 1.4221732 1.4644092 1.5667368 1.5796448 1.6142703 1.6203696 1.7277205 1.7406121 1.7593190 1.7830578 1.8960398 1.9118649 1.9201845 1.9796114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.82000 7878 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840098 -3.3839488 -3.3810701 -3.3810071 -3.3765024 -3.3758698 -2.0033238 -2.0032418 -2.0032105 -2.0031423 -2.0031400 -2.0030515 -2.0023350 -2.0022653 -2.0022387 -2.0021453 -1.4575824 -0.4131807 -0.3928359 -0.3530632 -0.2471386 -0.1984022 0.2409466 0.2474165 0.3145708 0.3251424 0.3275272 0.3554503 0.3815215 0.4406839 0.4631331 0.4679464 0.4705479 0.4932963 0.5884720 0.6014270 0.6422017 0.6981949 0.7049483 0.8193614 0.8508158 0.8725782 0.8924153 0.9094266 1.0713889 1.1079174 1.1400764 1.1731040 1.1787260 1.1899633 1.1990300 1.2110725 1.2332278 1.2465605 1.2601878 1.2858004 1.3251135 1.3738668 1.4001017 1.4259554 1.4583861 1.4725205 1.5694101 1.6571121 1.7178812 1.8476620 1.8693482 1.8933079 1.9413707 1.9722218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 765.106 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.82000 7879 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842492 -3.3839487 -3.3810647 -3.3807665 -3.3765285 -3.3758445 -2.0033112 -2.0032366 -2.0032018 -2.0031461 -2.0031303 -2.0030453 -2.0023201 -2.0022602 -2.0022294 -2.0021390 -1.4578635 -0.4089065 -0.3953757 -0.3537922 -0.2479209 -0.1996414 0.2444729 0.2487655 0.3131404 0.3253595 0.3261392 0.3583682 0.3779943 0.4419452 0.4649124 0.4712578 0.4750093 0.4962283 0.5827078 0.5986394 0.6440628 0.6976549 0.7075971 0.8241884 0.8466408 0.8682236 0.8920538 0.9180582 1.0742841 1.0967544 1.1432702 1.1733819 1.1806619 1.1839476 1.1951193 1.2005654 1.2344177 1.2354629 1.2517227 1.2839163 1.3312761 1.3860126 1.3945072 1.4440435 1.4510389 1.4788658 1.5693132 1.6568281 1.7135708 1.8361108 1.8486961 1.9036752 1.9200267 1.9730121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.82000 7880 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844859 -3.3839251 -3.3810848 -3.3805296 -3.3765526 -3.3758234 -2.0033157 -2.0032471 -2.0032042 -2.0031540 -2.0031397 -2.0030405 -2.0023185 -2.0022658 -2.0022525 -2.0021383 -1.4581149 -0.4044881 -0.3974972 -0.3551303 -0.2485651 -0.2009700 0.2466119 0.2514898 0.3118469 0.3237596 0.3270627 0.3610593 0.3747647 0.4433097 0.4662052 0.4743598 0.4791487 0.4989095 0.5765699 0.5951001 0.6433076 0.6958101 0.7109785 0.8284134 0.8424058 0.8663688 0.9001418 0.9296952 1.0674121 1.0929727 1.1438954 1.1595480 1.1732507 1.1865786 1.1909342 1.1955680 1.2184413 1.2372897 1.2524188 1.2817464 1.3322012 1.3873269 1.4061149 1.4431251 1.4579497 1.4994090 1.5710826 1.6581861 1.7078908 1.8187938 1.8303427 1.8927439 1.9152468 1.9684666 1.9796801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.82000 7881 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846906 -3.3839045 -3.3811030 -3.3803256 -3.3765728 -3.3758047 -2.0033205 -2.0032468 -2.0032040 -2.0031572 -2.0031389 -2.0030590 -2.0023204 -2.0022734 -2.0022544 -2.0021430 -1.4583319 -0.4015297 -0.3976322 -0.3570776 -0.2491015 -0.2022672 0.2478492 0.2548520 0.3107907 0.3218655 0.3286820 0.3634345 0.3719148 0.4449425 0.4671203 0.4771371 0.4823950 0.5013319 0.5714026 0.5905527 0.6398730 0.6956189 0.7133236 0.8219191 0.8461459 0.8735783 0.9100415 0.9441704 1.0548305 1.0894025 1.1371104 1.1431059 1.1704755 1.1830527 1.1887923 1.1924798 1.2097510 1.2382905 1.2537226 1.2801298 1.3307387 1.3802599 1.4239334 1.4425212 1.4696785 1.5258809 1.5746419 1.6615533 1.7001622 1.7986622 1.8146589 1.8683849 1.9181376 1.9595516 1.9619280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.82000 7882 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848576 -3.3838871 -3.3811181 -3.3801588 -3.3765906 -3.3757890 -2.0033263 -2.0032458 -2.0032177 -2.0031647 -2.0031570 -2.0030555 -2.0023152 -2.0022748 -2.0022660 -2.0021502 -1.4585105 -0.4023088 -0.3935785 -0.3595967 -0.2495435 -0.2034267 0.2488334 0.2579409 0.3100438 0.3199393 0.3306111 0.3654041 0.3695213 0.4469047 0.4676260 0.4794910 0.4843898 0.5035088 0.5677926 0.5854780 0.6347143 0.6973176 0.7146823 0.8102908 0.8550983 0.8857093 0.9208604 0.9607214 1.0424000 1.0761431 1.1163980 1.1429049 1.1668807 1.1788633 1.1853997 1.1926942 1.2054813 1.2383733 1.2549905 1.2793748 1.3286592 1.3740808 1.4283276 1.4495575 1.4903303 1.5507001 1.5807418 1.6662620 1.6901716 1.7815057 1.7997063 1.8408110 1.9154893 1.9476156 1.9577084 1.9887918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 827.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 889.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.82000 7883 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849874 -3.3838742 -3.3811299 -3.3800317 -3.3766034 -3.3757775 -2.0033406 -2.0032467 -2.0032118 -2.0031842 -2.0031684 -2.0030960 -2.0023283 -2.0022995 -2.0022700 -2.0021633 -1.4586475 -0.4034839 -0.3888198 -0.3625810 -0.2498902 -0.2043646 0.2496580 0.2604099 0.3096355 0.3181125 0.3325413 0.3668749 0.3676832 0.4491234 0.4676673 0.4813261 0.4851161 0.5054071 0.5659129 0.5805307 0.6292203 0.7002808 0.7152205 0.7996226 0.8634343 0.8994662 0.9335661 0.9777646 1.0327275 1.0537154 1.0966207 1.1452269 1.1622046 1.1779776 1.1822030 1.1931378 1.2017433 1.2377951 1.2559061 1.2791998 1.3265720 1.3694048 1.4277691 1.4550375 1.5182014 1.5678636 1.5913420 1.6623482 1.6880795 1.7690987 1.7865465 1.8108329 1.9135199 1.9321174 1.9571876 1.9781898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.82000 7884 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850739 -3.3838652 -3.3811372 -3.3799449 -3.3766120 -3.3757694 -2.0033321 -2.0032408 -2.0032048 -2.0031846 -2.0031707 -2.0030770 -2.0022977 -2.0022794 -2.0022698 -2.0021494 -1.4587402 -0.4043413 -0.3843752 -0.3657512 -0.2501314 -0.2050203 0.2502722 0.2621190 0.3095323 0.3165992 0.3341224 0.3663114 0.3679700 0.4512875 0.4672864 0.4826018 0.4850126 0.5068763 0.5655353 0.5763812 0.6246946 0.7036367 0.7150122 0.7916046 0.8696395 0.9105413 0.9504466 0.9917221 1.0260091 1.0315811 1.0765975 1.1483531 1.1579329 1.1786049 1.1828596 1.1936088 1.1974922 1.2371074 1.2569245 1.2797744 1.3252065 1.3662862 1.4272725 1.4584135 1.5470108 1.5760646 1.6046403 1.6446642 1.7010499 1.7608943 1.7749114 1.7850063 1.9138186 1.9192877 1.9457143 1.9834131 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 929.339 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.84000 0.82000 7885 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851178 -3.3838610 -3.3811410 -3.3799006 -3.3766161 -3.3757653 -2.0033155 -2.0032400 -2.0031981 -2.0031840 -2.0031722 -2.0030790 -2.0022875 -2.0022735 -2.0022659 -2.0021470 -1.4587871 -0.4047834 -0.3811988 -0.3682723 -0.2502558 -0.2053569 0.2506007 0.2629899 0.3095819 0.3156954 0.3350169 0.3656605 0.3684680 0.4527459 0.4668197 0.4832538 0.4847332 0.5076861 0.5659366 0.5737731 0.6221388 0.7061611 0.7143764 0.7872657 0.8729789 0.9161299 0.9714356 0.9958987 1.0032455 1.0393795 1.0568926 1.1512064 1.1543219 1.1782662 1.1869747 1.1922603 1.1942595 1.2366167 1.2573128 1.2801528 1.3244603 1.3647314 1.4270481 1.4599875 1.5700648 1.5791265 1.6143758 1.6257032 1.7179077 1.7501848 1.7610105 1.7770385 1.9066827 1.9226842 1.9337220 1.9921711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.84000 7886 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838843 -3.3838178 -3.3812038 -3.3811354 -3.3764733 -3.3758976 -2.0033303 -2.0032401 -2.0032248 -2.0031409 -2.0031362 -2.0030546 -2.0023358 -2.0022709 -2.0022372 -2.0021453 -1.4572944 -0.4171086 -0.3903264 -0.3526419 -0.2462078 -0.1972804 0.2362589 0.2468766 0.3161067 0.3253648 0.3294637 0.3524006 0.3852309 0.4394168 0.4609996 0.4645603 0.4661979 0.4907196 0.5926666 0.6041389 0.6408483 0.6932406 0.7050283 0.8153787 0.8572674 0.8706899 0.9011975 0.9022172 1.0685985 1.1215564 1.1327344 1.1691794 1.1778820 1.1923464 1.2032130 1.2274183 1.2322061 1.2453372 1.2819025 1.2875996 1.3194281 1.3693181 1.3972116 1.4079224 1.4697703 1.4706549 1.5670285 1.6576923 1.7196655 1.8561179 1.8821945 1.8898653 1.9568552 1.9673189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 830.036 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.84000 7887 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841345 -3.3838188 -3.3811980 -3.3808842 -3.3765014 -3.3758705 -2.0033157 -2.0032407 -2.0032121 -2.0031433 -2.0031396 -2.0030496 -2.0023282 -2.0022663 -2.0022383 -2.0021415 -1.4575640 -0.4130343 -0.3929120 -0.3533478 -0.2469337 -0.1983144 0.2407628 0.2475457 0.3145469 0.3249939 0.3277766 0.3553292 0.3815221 0.4404411 0.4626940 0.4679369 0.4708514 0.4938439 0.5865324 0.6021010 0.6427852 0.6938995 0.7066342 0.8213224 0.8508531 0.8668042 0.8975217 0.9098560 1.0752881 1.1088468 1.1371767 1.1714189 1.1830181 1.1887364 1.1977656 1.2158107 1.2334463 1.2463485 1.2576632 1.2857530 1.3243818 1.3811024 1.3978432 1.4218241 1.4597973 1.4731579 1.5667122 1.6570064 1.7158186 1.8453357 1.8682831 1.9006617 1.9321108 1.9724965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.72000 0.84000 7888 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843862 -3.3837940 -3.3812196 -3.3806323 -3.3765265 -3.3758477 -2.0033258 -2.0032472 -2.0032135 -2.0031496 -2.0031395 -2.0030471 -2.0023295 -2.0022645 -2.0022507 -2.0021389 -1.4578089 -0.4086058 -0.3952814 -0.3546571 -0.2474857 -0.1995272 0.2449545 0.2488146 0.3130936 0.3248616 0.3261984 0.3580734 0.3780830 0.4415312 0.4639095 0.4711730 0.4753278 0.4967951 0.5794246 0.5993269 0.6421667 0.6930189 0.7094077 0.8293871 0.8428268 0.8634888 0.9033816 0.9204804 1.0776758 1.0986854 1.1393493 1.1696672 1.1754139 1.1880275 1.1928290 1.2076129 1.2326430 1.2356685 1.2505789 1.2833179 1.3252563 1.3889042 1.4018246 1.4377784 1.4545331 1.4867223 1.5682099 1.6578670 1.7108841 1.8302294 1.8466411 1.9023846 1.9182572 1.9744572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.84000 7889 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846076 -3.3837713 -3.3812388 -3.3804107 -3.3765486 -3.3758272 -2.0033196 -2.0032459 -2.0032107 -2.0031482 -2.0031379 -2.0030451 -2.0023251 -2.0022738 -2.0022535 -2.0021362 -1.4580244 -0.4040274 -0.3972493 -0.3565729 -0.2479113 -0.2007931 0.2476975 0.2515353 0.3118577 0.3238157 0.3258651 0.3605460 0.3749935 0.4428893 0.4647791 0.4741561 0.4790138 0.4995354 0.5731563 0.5951704 0.6386327 0.6931186 0.7121434 0.8273111 0.8411631 0.8695179 0.9121870 0.9341932 1.0705387 1.0946507 1.1390923 1.1517646 1.1714255 1.1875551 1.1903236 1.2025605 1.2178719 1.2363377 1.2522884 1.2811773 1.3241308 1.3799575 1.4234024 1.4422108 1.4610689 1.5100176 1.5714504 1.6606233 1.7045003 1.8117403 1.8260763 1.8794889 1.9267060 1.9695452 1.9777080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.84000 7890 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847942 -3.3837522 -3.3812554 -3.3802249 -3.3765669 -3.3758097 -2.0033257 -2.0032414 -2.0032016 -2.0031559 -2.0031486 -2.0030533 -2.0023164 -2.0022741 -2.0022549 -2.0021381 -1.4582066 -0.4008041 -0.3973629 -0.3590695 -0.2482428 -0.2019943 0.2492220 0.2551303 0.3109183 0.3219761 0.3266331 0.3626609 0.3723378 0.4446358 0.4652430 0.4767540 0.4815202 0.5020278 0.5684970 0.5900438 0.6330212 0.6948891 0.7144169 0.8132910 0.8509607 0.8815807 0.9217807 0.9505505 1.0589351 1.0871272 1.1292696 1.1385443 1.1709183 1.1817192 1.1897530 1.1989928 1.2093523 1.2365509 1.2541627 1.2798920 1.3222610 1.3718572 1.4331802 1.4466818 1.4806033 1.5361404 1.5766019 1.6653237 1.6951883 1.7934524 1.8064667 1.8549461 1.9279888 1.9627043 1.9648587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.84000 7891 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849439 -3.3837368 -3.3812687 -3.3800777 -3.3765826 -3.3757960 -2.0033378 -2.0032319 -2.0032125 -2.0031718 -2.0031620 -2.0030636 -2.0023209 -2.0022870 -2.0022669 -2.0021511 -1.4583520 -0.4014220 -0.3932403 -0.3620684 -0.2484980 -0.2030300 0.2504153 0.2583538 0.3103244 0.3200883 0.3277076 0.3643451 0.3701880 0.4467901 0.4651819 0.4788829 0.4827203 0.5042170 0.5658285 0.5845955 0.6267297 0.6977917 0.7163688 0.7999984 0.8601504 0.8972349 0.9320616 0.9685386 1.0480136 1.0689418 1.1082498 1.1401409 1.1701554 1.1772911 1.1871800 1.1974157 1.2042910 1.2358371 1.2558445 1.2795312 1.3203050 1.3653055 1.4331167 1.4528655 1.5088751 1.5584964 1.5851010 1.6692601 1.6853979 1.7782672 1.7897223 1.8266244 1.9245481 1.9486391 1.9662336 1.9925830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.84000 7892 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837258 -3.3812793 -3.3799706 -3.3765937 -3.3757859 -2.0033374 -2.0032320 -2.0032121 -2.0031783 -2.0031705 -2.0030700 -2.0022987 -2.0022847 -2.0022678 -2.0021484 -1.4584579 -0.4023861 -0.3885838 -0.3653830 -0.2486828 -0.2038226 0.2513742 0.2607962 0.3100673 0.3183889 0.3287986 0.3655270 0.3686384 0.4492179 0.4645250 0.4804577 0.4828970 0.5059947 0.5651541 0.5794636 0.6210843 0.7009074 0.7181756 0.7889172 0.8674205 0.9127564 0.9448446 0.9864482 1.0403105 1.0439170 1.0878500 1.1433174 1.1672893 1.1779273 1.1853152 1.1968979 1.1997519 1.2347711 1.2571619 1.2799085 1.3188266 1.3606405 1.4324095 1.4569613 1.5392463 1.5717429 1.5985205 1.6571673 1.6914156 1.7674855 1.7775854 1.7967153 1.9232022 1.9338441 1.9607684 1.9915174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.633 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.84000 7893 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851170 -3.3837192 -3.3812850 -3.3799052 -3.3765999 -3.3757798 -2.0033311 -2.0032287 -2.0032041 -2.0031828 -2.0031688 -2.0030762 -2.0022916 -2.0022818 -2.0022697 -2.0021477 -1.4585222 -0.4030158 -0.3845887 -0.3685153 -0.2487959 -0.2043184 0.2520100 0.2623010 0.3100528 0.3171463 0.3296134 0.3661353 0.3677939 0.4514536 0.4634772 0.4814328 0.4826364 0.5071805 0.5659849 0.5752669 0.6171715 0.7032559 0.7197159 0.7813015 0.8721407 0.9228442 0.9632088 1.0000061 1.0177282 1.0395149 1.0677679 1.1462274 1.1636065 1.1816816 1.1848321 1.1943796 1.1970687 1.2339915 1.2581620 1.2802734 1.3178126 1.3579333 1.4320472 1.4592512 1.5670235 1.5776328 1.6116363 1.6372296 1.7063184 1.7598057 1.7667496 1.7740419 1.9168783 1.9311201 1.9491161 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.218 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.84000 0.84000 7894 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851387 -3.3837166 -3.3812867 -3.3798834 -3.3766018 -3.3757777 -2.0033266 -2.0032224 -2.0031984 -2.0031828 -2.0031635 -2.0030693 -2.0023013 -2.0022728 -2.0022646 -2.0021487 -1.4585438 -0.4032310 -0.3827666 -0.3700433 -0.2488341 -0.2044870 0.2522341 0.2628093 0.3100888 0.3166775 0.3299147 0.3662548 0.3675896 0.4524683 0.4628795 0.4817637 0.4824796 0.5075988 0.5668648 0.5733052 0.6157708 0.7041181 0.7203836 0.7785304 0.8737919 0.9259880 0.9819424 0.9930426 1.0085013 1.0497536 1.0500686 1.1474702 1.1620405 1.1828733 1.1882330 1.1893980 1.1971689 1.2337292 1.2587420 1.2806177 1.3174767 1.3570427 1.4319621 1.4600010 1.5792667 1.5819561 1.6199589 1.6219483 1.7170839 1.7504503 1.7603961 1.7702414 1.9122239 1.9363478 1.9406816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.86000 7895 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837530 -3.3836814 -3.3813424 -3.3812688 -3.3764435 -3.3759265 -2.0033468 -2.0032413 -2.0032333 -2.0031422 -2.0031271 -2.0030507 -2.0023115 -2.0022531 -2.0022305 -2.0021300 -1.4570225 -0.4207725 -0.3878217 -0.3522437 -0.2453492 -0.1964039 0.2313906 0.2465636 0.3177664 0.3262887 0.3313144 0.3493624 0.3891004 0.4383592 0.4589082 0.4611741 0.4617919 0.4879373 0.5960606 0.6065389 0.6402619 0.6885851 0.7046907 0.8114058 0.8650857 0.8697755 0.8961854 0.9116359 1.0648744 1.1236054 1.1342787 1.1647965 1.1749076 1.1921729 1.2080420 1.2318762 1.2377151 1.2482221 1.2892828 1.3025281 1.3184710 1.3639160 1.3745794 1.4117843 1.4722142 1.4826480 1.5653803 1.6584722 1.7207240 1.8567896 1.8709488 1.9074907 1.9651419 1.9752782 1.9837183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.86000 7896 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840134 -3.3836829 -3.3813359 -3.3810082 -3.3764726 -3.3758976 -2.0033259 -2.0032306 -2.0032181 -2.0031390 -2.0031323 -2.0030515 -2.0023170 -2.0022612 -2.0022351 -2.0021382 -1.4572761 -0.4169758 -0.3903706 -0.3529202 -0.2460760 -0.1971494 0.2361380 0.2469335 0.3160782 0.3252411 0.3297280 0.3522778 0.3852243 0.4391166 0.4604522 0.4645641 0.4666942 0.4911466 0.5901124 0.6053970 0.6418869 0.6894380 0.7056831 0.8174145 0.8580343 0.8662053 0.9015759 0.9058889 1.0727970 1.1221725 1.1295407 1.1676447 1.1819415 1.1913823 1.2022549 1.2308407 1.2331530 1.2447317 1.2775264 1.2889838 1.3187949 1.3750959 1.3976092 1.4038352 1.4678173 1.4743227 1.5647646 1.6576350 1.7175822 1.8548940 1.8790828 1.8962335 1.9469390 1.9686674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.70000 0.86000 7897 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842793 -3.3836570 -3.3813584 -3.3807421 -3.3764992 -3.3758730 -2.0033258 -2.0032354 -2.0032210 -2.0031425 -2.0031384 -2.0030451 -2.0023120 -2.0022599 -2.0022461 -2.0021327 -1.4575097 -0.4127454 -0.3927854 -0.3541939 -0.2465852 -0.1981616 0.2411720 0.2476217 0.3144637 0.3243665 0.3281111 0.3550448 0.3815857 0.4398765 0.4615910 0.4679001 0.4715141 0.4942626 0.5823595 0.6035780 0.6412854 0.6895127 0.7071917 0.8266136 0.8501675 0.8610772 0.9075314 0.9125732 1.0795326 1.1100664 1.1333076 1.1677140 1.1838639 1.1888141 1.1949935 1.2199364 1.2337903 1.2464591 1.2535110 1.2855037 1.3189013 1.3910671 1.3965517 1.4219065 1.4616799 1.4796648 1.5660210 1.6579731 1.7134170 1.8410041 1.8631426 1.9079376 1.9202756 1.9746287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.86000 7898 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845167 -3.3836330 -3.3813793 -3.3805042 -3.3765229 -3.3758505 -2.0033188 -2.0032343 -2.0032153 -2.0031472 -2.0031350 -2.0030421 -2.0023040 -2.0022642 -2.0022472 -2.0021311 -1.4577189 -0.4081790 -0.3949720 -0.3560705 -0.2469366 -0.1993163 0.2460265 0.2488364 0.3130447 0.3236737 0.3264550 0.3575870 0.3782695 0.4408814 0.4624501 0.4710438 0.4756260 0.4972425 0.5751955 0.5999617 0.6376633 0.6901505 0.7095050 0.8351484 0.8372691 0.8659597 0.9156602 0.9247328 1.0813192 1.1008321 1.1345188 1.1643618 1.1701918 1.1896883 1.1922499 1.2120395 1.2292955 1.2371785 1.2502826 1.2826593 1.3176342 1.3805605 1.4201894 1.4380705 1.4597120 1.4966878 1.5690099 1.6600261 1.7081884 1.8229406 1.8416183 1.8888088 1.9295405 1.9759871 1.9942338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.86000 7899 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847217 -3.3836123 -3.3813978 -3.3803003 -3.3765434 -3.3758319 -2.0033266 -2.0032327 -2.0032187 -2.0031546 -2.0031500 -2.0030398 -2.0023053 -2.0022732 -2.0022500 -2.0021312 -1.4578997 -0.4034612 -0.3967789 -0.3585316 -0.2471786 -0.2004895 0.2489153 0.2519905 0.3119095 0.3229898 0.3249691 0.3598201 0.3753551 0.4422816 0.4629306 0.4738631 0.4786388 0.5000247 0.5695332 0.5949421 0.6316595 0.6920933 0.7121663 0.8191036 0.8480849 0.8771358 0.9246025 0.9403156 1.0741713 1.0951703 1.1336915 1.1431729 1.1690396 1.1857249 1.1926453 1.2065244 1.2159540 1.2362871 1.2528143 1.2805968 1.3159356 1.3702561 1.4367379 1.4461193 1.4720650 1.5209454 1.5736641 1.6639048 1.7004564 1.8040671 1.8185241 1.8665158 1.9377176 1.9704336 1.9769698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.86000 7900 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848895 -3.3835950 -3.3814129 -3.3801335 -3.3765601 -3.3758159 -2.0033336 -2.0032316 -2.0032044 -2.0031576 -2.0031503 -2.0030527 -2.0023054 -2.0022698 -2.0022510 -2.0021359 -1.4580488 -0.3999065 -0.3969652 -0.3615188 -0.2473456 -0.2015680 0.2503257 0.2561596 0.3111181 0.3217676 0.3242707 0.3616775 0.3729233 0.4441654 0.4628869 0.4762541 0.4803592 0.5025427 0.5659228 0.5891984 0.6246630 0.6948955 0.7152207 0.8036789 0.8580934 0.8929757 0.9336942 0.9582590 1.0636447 1.0828329 1.1204900 1.1341960 1.1699394 1.1823405 1.1908686 1.2026256 1.2074586 1.2354820 1.2552780 1.2796801 1.3141798 1.3618563 1.4385424 1.4535909 1.4991769 1.5461452 1.5806426 1.6698296 1.6896279 1.7875757 1.7969628 1.8416463 1.9353442 1.9621156 1.9720951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.86000 7901 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3835822 -3.3814249 -3.3800060 -3.3765728 -3.3758043 -2.0033381 -2.0032273 -2.0031991 -2.0031705 -2.0031675 -2.0030584 -2.0023166 -2.0022891 -2.0022591 -2.0021401 -1.4581633 -0.4003182 -0.3928734 -0.3649006 -0.2474597 -0.2024579 0.2514822 0.2596663 0.3106768 0.3201665 0.3242624 0.3630955 0.3710419 0.4465263 0.4621546 0.4781320 0.4809195 0.5046778 0.5645692 0.5833924 0.6179931 0.6976961 0.7189632 0.7897886 0.8663505 0.9113844 0.9433674 0.9773629 1.0537312 1.0611400 1.0991628 1.1367809 1.1720920 1.1789460 1.1884392 1.2002266 1.2017038 1.2342109 1.2573490 1.2798726 1.3126000 1.3554701 1.4377566 1.4584258 1.5303514 1.5655229 1.5917109 1.6688590 1.6842118 1.7746386 1.7800528 1.8128266 1.9315213 1.9476191 1.9715853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.817 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.80000 0.86000 7902 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851060 -3.3835733 -3.3814331 -3.3799200 -3.3765819 -3.3757962 -2.0033400 -2.0032319 -2.0032057 -2.0031774 -2.0031684 -2.0030674 -2.0023002 -2.0022856 -2.0022667 -2.0021448 -1.4582409 -0.4010693 -0.3884559 -0.3683620 -0.2475321 -0.2030891 0.2523621 0.2621398 0.3105330 0.3187568 0.3244694 0.3640340 0.3697802 0.4491665 0.4607112 0.4794211 0.4808042 0.5062621 0.5652540 0.5780882 0.6127703 0.6997774 0.7232295 0.7784726 0.8723094 0.9273376 0.9566869 0.9957093 1.0336263 1.0484374 1.0788078 1.1394849 1.1739182 1.1783097 1.1870673 1.1964010 1.1991056 1.2329782 1.2587768 1.2804393 1.3115014 1.3512121 1.4372926 1.4615212 1.5604914 1.5755926 1.6064146 1.6507543 1.6958750 1.7653478 1.7695569 1.7838864 1.9259308 1.9393059 1.9625123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 684.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.86000 7903 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851496 -3.3835686 -3.3814370 -3.3798758 -3.3765857 -3.3757921 -2.0033289 -2.0032287 -2.0032019 -2.0031819 -2.0031577 -2.0030693 -2.0022929 -2.0022821 -2.0022643 -2.0021437 -1.4582801 -0.4014767 -0.3852901 -0.3710159 -0.2475676 -0.2034158 0.2528433 0.2634116 0.3105437 0.3179187 0.3246387 0.3644897 0.3691598 0.4513803 0.4591191 0.4800832 0.4805868 0.5071178 0.5671001 0.5740426 0.6098879 0.7008320 0.7265513 0.7715944 0.8754728 0.9350065 0.9771079 1.0024419 1.0137818 1.0481015 1.0609881 1.1411233 1.1722418 1.1832368 1.1867380 1.1909237 1.1987143 1.2323211 1.2597718 1.2808749 1.3108744 1.3491532 1.4371148 1.4630247 1.5796137 1.5846295 1.6174883 1.6315450 1.7091880 1.7579920 1.7622347 1.7662065 1.9179965 1.9427860 1.9526363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.88000 7904 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836158 -3.3835397 -3.3814853 -3.3814072 -3.3764127 -3.3759550 -2.0033355 -2.0032300 -2.0032237 -2.0031409 -2.0031143 -2.0030245 -2.0022719 -2.0022485 -2.0022221 -2.0021186 -1.4567712 -0.4241206 -0.3853877 -0.3518753 -0.2444783 -0.1958770 0.2266773 0.2464943 0.3195400 0.3276206 0.3330359 0.3463650 0.3931117 0.4375288 0.4568867 0.4573382 0.4578494 0.4850696 0.5976789 0.6086899 0.6410813 0.6848481 0.7037404 0.8081012 0.8698956 0.8729235 0.8914643 0.9238923 1.0608420 1.1138905 1.1447668 1.1602490 1.1699372 1.1906842 1.2124451 1.2295658 1.2396346 1.2610035 1.2908498 1.3068296 1.3335914 1.3534972 1.3576568 1.4195716 1.4774175 1.4973620 1.5647202 1.6597035 1.7205775 1.8345253 1.8762847 1.9211974 1.9566021 1.9694859 1.9968808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 0.88000 7905 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838868 -3.3835430 -3.3814783 -3.3811381 -3.3764430 -3.3759266 -2.0033431 -2.0032336 -2.0032313 -2.0031423 -2.0031285 -2.0030526 -2.0023123 -2.0022630 -2.0022280 -2.0021329 -1.4570044 -0.4206493 -0.3878405 -0.3525163 -0.2452624 -0.1962587 0.2313309 0.2465602 0.3177194 0.3261852 0.3315883 0.3492409 0.3890788 0.4379972 0.4581438 0.4611890 0.4625968 0.4882616 0.5927821 0.6084196 0.6417774 0.6851184 0.7044805 0.8137550 0.8631996 0.8694937 0.8959872 0.9146320 1.0691352 1.1206131 1.1342541 1.1629589 1.1788337 1.1908334 1.2071224 1.2333257 1.2393458 1.2484491 1.2860028 1.3026312 1.3171153 1.3654471 1.3791892 1.4089034 1.4718080 1.4850314 1.5635168 1.6583573 1.7186558 1.8584629 1.8695736 1.9058673 1.9646182 1.9683750 1.9864953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1162.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.04000 0.68000 0.88000 7906 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841651 -3.3835161 -3.3815022 -3.3808593 -3.3764713 -3.3758998 -2.0033261 -2.0032342 -2.0032307 -2.0031499 -2.0031366 -2.0030485 -2.0023067 -2.0022627 -2.0022470 -2.0021343 -1.4572220 -0.4166905 -0.3902247 -0.3537482 -0.2457803 -0.1969894 0.2365664 0.2469383 0.3159449 0.3247218 0.3301011 0.3520062 0.3852518 0.4383894 0.4592128 0.4645765 0.4677379 0.4914377 0.5849015 0.6077554 0.6408515 0.6856385 0.7046517 0.8234034 0.8585268 0.8612574 0.9036995 0.9149484 1.0773430 1.1227940 1.1259167 1.1631421 1.1860864 1.1892934 1.1992346 1.2325129 1.2348999 1.2436552 1.2699106 1.2904793 1.3136995 1.3863116 1.3963024 1.4061578 1.4695073 1.4798131 1.5644514 1.6583801 1.7154032 1.8522400 1.8730663 1.9010077 1.9311110 1.9736189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 641.339 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.70000 0.88000 7907 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844183 -3.3834906 -3.3815245 -3.3806054 -3.3764959 -3.3758759 -2.0033282 -2.0032344 -2.0032210 -2.0031405 -2.0031302 -2.0030435 -2.0022992 -2.0022485 -2.0022408 -2.0021284 -1.4574201 -0.4123191 -0.3924557 -0.3555782 -0.2461002 -0.1979521 0.2421652 0.2476465 0.3143430 0.3232844 0.3284928 0.3545925 0.3817221 0.4389926 0.4600876 0.4678432 0.4722518 0.4945535 0.5771751 0.6048566 0.6370510 0.6868792 0.7058640 0.8344310 0.8442567 0.8640009 0.9151110 0.9210205 1.0839053 1.1116554 1.1288840 1.1633518 1.1786767 1.1902257 1.1936520 1.2209386 1.2339825 1.2474301 1.2489049 1.2852617 1.3118263 1.3829031 1.4128939 1.4297310 1.4653008 1.4883957 1.5672555 1.6598607 1.7112471 1.8348042 1.8569404 1.8968181 1.9242939 1.9784172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1099.798 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.72000 0.88000 7908 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846404 -3.3834681 -3.3815446 -3.3803845 -3.3765180 -3.3758552 -2.0033287 -2.0032325 -2.0032176 -2.0031530 -2.0031404 -2.0030376 -2.0022924 -2.0022722 -2.0022427 -2.0021271 -1.4575948 -0.4076356 -0.3944491 -0.3579936 -0.2462832 -0.1990220 0.2476372 0.2488443 0.3130148 0.3219337 0.3267458 0.3569191 0.3785592 0.4399721 0.4606332 0.4708485 0.4757586 0.4975520 0.5707023 0.6000838 0.6306858 0.6891297 0.7082322 0.8269940 0.8465121 0.8734647 0.9282786 0.9306903 1.0849411 1.1028013 1.1289426 1.1566253 1.1659188 1.1862763 1.1958557 1.2122016 1.2250869 1.2393271 1.2509861 1.2820066 1.3101041 1.3705202 1.4365249 1.4458138 1.4679661 1.5073344 1.5716477 1.6628684 1.7051503 1.8147627 1.8339004 1.8752085 1.9395174 1.9770843 1.9890705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.74000 0.88000 7909 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848270 -3.3834494 -3.3815615 -3.3801990 -3.3765369 -3.3758380 -2.0033334 -2.0032313 -2.0032215 -2.0031599 -2.0031474 -2.0030371 -2.0022907 -2.0022708 -2.0022468 -2.0021296 -1.4577428 -0.4028093 -0.3960849 -0.3609499 -0.2463778 -0.2000782 0.2495967 0.2534714 0.3120205 0.3207298 0.3249143 0.3589230 0.3758541 0.4414477 0.4606830 0.4734788 0.4780184 0.5003521 0.5661753 0.5941713 0.6230636 0.6918419 0.7118081 0.8104571 0.8571770 0.8882191 0.9371896 0.9477440 1.0779546 1.0943901 1.1278680 1.1340803 1.1659859 1.1845242 1.1955171 1.2058810 1.2132267 1.2376292 1.2542200 1.2802969 1.3084678 1.3599202 1.4435705 1.4558619 1.4898392 1.5320095 1.5778796 1.6678918 1.6961315 1.7962064 1.8091983 1.8540422 1.9438836 1.9695642 1.9799830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 906.849 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.197 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.88000 7910 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849768 -3.3834346 -3.3815751 -3.3800518 -3.3765513 -3.3758244 -2.0033434 -2.0032319 -2.0032155 -2.0031694 -2.0031636 -2.0030682 -2.0023065 -2.0022978 -2.0022460 -2.0021384 -1.4578611 -0.3988734 -0.3964331 -0.3643499 -0.2464212 -0.2010141 0.2507709 0.2582662 0.3113720 0.3197457 0.3231072 0.3605393 0.3736729 0.4434809 0.4600445 0.4756273 0.4790452 0.5028371 0.5639861 0.5878603 0.6154835 0.6942368 0.7168990 0.7946627 0.8663364 0.9070862 0.9455950 0.9669559 1.0675911 1.0780575 1.1106059 1.1299144 1.1677340 1.1840003 1.1929440 1.2011805 1.2051640 1.2361028 1.2570023 1.2797682 1.3069241 1.3515265 1.4434065 1.4618125 1.5209525 1.5557888 1.5865875 1.6747255 1.6836121 1.7809535 1.7876602 1.8284294 1.9389613 1.9585705 1.9786734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.88000 7911 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3834234 -3.3815847 -3.3799443 -3.3765619 -3.3758141 -2.0033404 -2.0032295 -2.0032005 -2.0031735 -2.0031609 -2.0030515 -2.0022800 -2.0022795 -2.0022464 -2.0021289 -1.4579474 -0.3990107 -0.3925266 -0.3679815 -0.2464376 -0.2017436 0.2517732 0.2620609 0.3110308 0.3190872 0.3214695 0.3617189 0.3720841 0.4460447 0.4585624 0.4772336 0.4791980 0.5048426 0.5641355 0.5817522 0.6090471 0.6958891 0.7234829 0.7803443 0.8734080 0.9274478 0.9546392 0.9868424 1.0496626 1.0625063 1.0898061 1.1324022 1.1722516 1.1838762 1.1899606 1.1974451 1.2001044 1.2345750 1.2593160 1.2803169 1.3058092 1.3457032 1.4429178 1.4657349 1.5523701 1.5722834 1.5996847 1.6643803 1.6872499 1.7702132 1.7723087 1.7997941 1.9333324 1.9472051 1.9727906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.88000 7912 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851502 -3.3834164 -3.3815909 -3.3798793 -3.3765684 -3.3758080 -2.0033352 -2.0032337 -2.0032039 -2.0031757 -2.0031595 -2.0030659 -2.0022828 -2.0022687 -2.0022448 -2.0021319 -1.4579998 -0.3995499 -0.3885764 -0.3713089 -0.2464424 -0.2022057 0.2524550 0.2644986 0.3108984 0.3188529 0.3201680 0.3624310 0.3711238 0.4489132 0.4563401 0.4782178 0.4790178 0.5061600 0.5661648 0.5763322 0.6046927 0.6967926 0.7304816 0.7687297 0.8779378 0.9421615 0.9694881 1.0046137 1.0237445 1.0546129 1.0722688 1.1342443 1.1775773 1.1828500 1.1885173 1.1926988 1.1978245 1.2333919 1.2607730 1.2812012 1.3050417 1.3420739 1.4426341 1.4679606 1.5789289 1.5815649 1.6136067 1.6447899 1.6996935 1.7631435 1.7635572 1.7736887 1.9240478 1.9464492 1.9634559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.82000 0.88000 7913 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851719 -3.3834140 -3.3815929 -3.3798569 -3.3765705 -3.3758059 -2.0033237 -2.0032378 -2.0032080 -2.0031738 -2.0031557 -2.0030600 -2.0022897 -2.0022571 -2.0022500 -2.0021349 -1.4580174 -0.3997449 -0.3867750 -0.3728873 -0.2464432 -0.2023637 0.2526974 0.2653402 0.3108702 0.3189687 0.3195102 0.3626679 0.3708065 0.4508299 0.4546318 0.4785520 0.4789188 0.5066200 0.5682148 0.5732024 0.6031489 0.6970747 0.7341866 0.7634964 0.8795082 0.9462962 0.9898097 0.9966808 1.0179084 1.0498782 1.0648845 1.1348550 1.1814657 1.1819318 1.1883831 1.1893266 1.1973285 1.2329794 1.2613326 1.2817279 1.3048187 1.3407964 1.4425754 1.4686849 1.5820036 1.5960962 1.6199491 1.6319692 1.7072207 1.7591892 1.7613635 1.7620140 1.9195956 1.9499071 1.9572552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.110 969.738 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.374 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.62000 0.90000 7914 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834750 -3.3833944 -3.3816329 -3.3815504 -3.3763811 -3.3759853 -2.0033221 -2.0032472 -2.0032155 -2.0031438 -2.0031056 -2.0030342 -2.0022775 -2.0022555 -2.0022194 -2.0021031 -1.4565446 -0.4271145 -0.3830832 -0.3515429 -0.2435195 -0.1957861 0.2223450 0.2467339 0.3214152 0.3290660 0.3345843 0.3434319 0.3972433 0.4369257 0.4528352 0.4545906 0.4550476 0.4822009 0.5969051 0.6106579 0.6436144 0.6825303 0.7019937 0.8057038 0.8710671 0.8802156 0.8881615 0.9377518 1.0567681 1.1032768 1.1523845 1.1555303 1.1634916 1.1877397 1.2156900 1.2241067 1.2428392 1.2728604 1.2923134 1.3041656 1.3294144 1.3508110 1.3610370 1.4310747 1.4857979 1.5136461 1.5646877 1.6611290 1.7178476 1.8089094 1.8822965 1.9260738 1.9305054 1.9796822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.90000 7915 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837531 -3.3833984 -3.3816251 -3.3812720 -3.3764122 -3.3759554 -2.0033355 -2.0032299 -2.0032238 -2.0031409 -2.0031138 -2.0030238 -2.0022718 -2.0022485 -2.0022219 -2.0021184 -1.4567532 -0.4240046 -0.3853861 -0.3521425 -0.2444134 -0.1957396 0.2266662 0.2464529 0.3194701 0.3275340 0.3333191 0.3462490 0.3930778 0.4370888 0.4555919 0.4578708 0.4587934 0.4853106 0.5939825 0.6109054 0.6429574 0.6817021 0.7027960 0.8108029 0.8647637 0.8770247 0.8913354 0.9259147 1.0650953 1.1107538 1.1442849 1.1580930 1.1739790 1.1888763 1.2119474 1.2308244 1.2410805 1.2615309 1.2873350 1.3075831 1.3291245 1.3516935 1.3677726 1.4174480 1.4779945 1.4991262 1.5632242 1.6595889 1.7186594 1.8361043 1.8752961 1.9163985 1.9570003 1.9752985 1.9865857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.90000 7916 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840444 -3.3833708 -3.3816503 -3.3809819 -3.3764415 -3.3759279 -2.0033330 -2.0032354 -2.0032281 -2.0031494 -2.0031275 -2.0030309 -2.0023086 -2.0022660 -2.0022432 -2.0021293 -1.4569506 -0.4203644 -0.3876826 -0.3533275 -0.2449908 -0.1961158 0.2317783 0.2464936 0.3175263 0.3257660 0.3320115 0.3489907 0.3890674 0.4370898 0.4567592 0.4612583 0.4640535 0.4884525 0.5866589 0.6115409 0.6411749 0.6820248 0.7018707 0.8207364 0.8581931 0.8719516 0.8974339 0.9224559 1.0737765 1.1173283 1.1343259 1.1577884 1.1837346 1.1880126 1.2048907 1.2357498 1.2411305 1.2460068 1.2776444 1.3021570 1.3122658 1.3729233 1.3934574 1.4031844 1.4756907 1.4883118 1.5635200 1.6592322 1.7166860 1.8597622 1.8674035 1.8988103 1.9474656 1.9731592 1.9919118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.90000 7917 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843123 -3.3833445 -3.3816742 -3.3807151 -3.3764678 -3.3759027 -2.0033386 -2.0032368 -2.0032308 -2.0031411 -2.0031323 -2.0030481 -2.0023128 -2.0022603 -2.0022406 -2.0021291 -1.4571329 -0.4162571 -0.3898893 -0.3551046 -0.2453248 -0.1968092 0.2375362 0.2468851 0.3157421 0.3238191 0.3305473 0.3515934 0.3853253 0.4372603 0.4576786 0.4645986 0.4689025 0.4915998 0.5787817 0.6096473 0.6369239 0.6836277 0.7016955 0.8325191 0.8509603 0.8668663 0.9073372 0.9263713 1.0819970 1.1218050 1.1240153 1.1578148 1.1830947 1.1925408 1.1945101 1.2301348 1.2365511 1.2446875 1.2614890 1.2913283 1.3072000 1.3876859 1.4009796 1.4208766 1.4733355 1.4869014 1.5659487 1.6600614 1.7137108 1.8476125 1.8670881 1.8990313 1.9180321 1.9791693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2035.379 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.90000 7918 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845499 -3.3833201 -3.3816957 -3.3804766 -3.3764913 -3.3758798 -2.0033256 -2.0032320 -2.0032228 -2.0031475 -2.0031235 -2.0030345 -2.0022904 -2.0022570 -2.0022406 -2.0021252 -1.4572967 -0.4117625 -0.3919264 -0.3574650 -0.2454847 -0.1976994 0.2437139 0.2476020 0.3142272 0.3217579 0.3288842 0.3539899 0.3819360 0.4377871 0.4583098 0.4677520 0.4728812 0.4947151 0.5717760 0.6053327 0.6301403 0.6862281 0.7032165 0.8351421 0.8464064 0.8719242 0.9208226 0.9335588 1.0880702 1.1134319 1.1239180 1.1579880 1.1725255 1.1855618 1.1970900 1.2175925 1.2322364 1.2464648 1.2494239 1.2851093 1.3051962 1.3733836 1.4294993 1.4437984 1.4708862 1.4980477 1.5703059 1.6625435 1.7091709 1.8270503 1.8496445 1.8818128 1.9299906 1.9810949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1082.317 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.72000 0.90000 7919 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847556 -3.3832999 -3.3817147 -3.3802731 -3.3765118 -3.3758612 -2.0033323 -2.0032339 -2.0032329 -2.0031570 -2.0031393 -2.0030367 -2.0022977 -2.0022782 -2.0022488 -2.0021266 -1.4574387 -0.4069870 -0.3937177 -0.3603752 -0.2455315 -0.1986633 0.2485517 0.2500092 0.3130373 0.3196641 0.3270312 0.3561145 0.3789637 0.4387863 0.4584915 0.4705832 0.4756866 0.4977124 0.5664705 0.5993804 0.6219564 0.6888207 0.7068071 0.8193269 0.8572581 0.8843217 0.9373378 0.9417319 1.0881282 1.1045837 1.1227140 1.1472402 1.1617218 1.1832832 1.1988091 1.2076788 1.2209956 1.2422654 1.2529170 1.2816946 1.3036405 1.3606071 1.4468889 1.4581576 1.4825830 1.5184384 1.5761942 1.6662074 1.7021971 1.8063029 1.8243171 1.8628765 1.9444799 1.9738133 1.9896408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.90000 7920 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849242 -3.3832832 -3.3817300 -3.3801065 -3.3765287 -3.3758454 -2.0033392 -2.0032326 -2.0032289 -2.0031678 -2.0031440 -2.0030357 -2.0022969 -2.0022775 -2.0022522 -2.0021294 -1.4575560 -0.4020939 -0.3951708 -0.3637601 -0.2455148 -0.1995849 0.2496234 0.2560215 0.3121743 0.3176955 0.3250692 0.3579052 0.3764961 0.4403521 0.4580312 0.4729932 0.4772345 0.5004903 0.5634301 0.5926719 0.6135889 0.6906526 0.7126847 0.8028050 0.8672387 0.9019732 0.9497860 0.9561617 1.0803543 1.0934781 1.1200255 1.1258884 1.1629043 1.1838123 1.1975943 1.2010189 1.2108455 1.2403805 1.2564201 1.2804260 1.3022827 1.3500897 1.4493012 1.4660294 1.5116068 1.5431948 1.5838361 1.6721030 1.6917373 1.7883249 1.7997502 1.8416608 1.9446626 1.9646248 1.9850740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1193.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.14000 0.76000 0.90000 7921 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850532 -3.3832699 -3.3817428 -3.3799791 -3.3765414 -3.3758337 -2.0033411 -2.0032392 -2.0032285 -2.0031729 -2.0031524 -2.0030485 -2.0022949 -2.0022826 -2.0022500 -2.0021302 -1.4576462 -0.3977920 -0.3957246 -0.3674700 -0.2454727 -0.2003659 0.2506437 0.2612931 0.3115228 0.3161344 0.3231240 0.3593039 0.3745894 0.4425206 0.4567402 0.4748793 0.4777566 0.5028769 0.5628551 0.5859170 0.6060555 0.6916851 0.7206232 0.7868661 0.8753127 0.9232686 0.9573260 0.9763304 1.0648573 1.0786233 1.1005159 1.1251643 1.1663798 1.1853344 1.1939161 1.1977020 1.2030314 1.2384964 1.2593898 1.2804566 1.3010464 1.3420280 1.4487589 1.4708435 1.5436734 1.5654731 1.5939727 1.6769674 1.6805726 1.7741132 1.7804783 1.8155332 1.9387220 1.9538311 1.9800761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.4 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.78000 0.90000 7922 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851405 -3.3832613 -3.3817507 -3.3798930 -3.3765499 -3.3758255 -2.0033424 -2.0032388 -2.0032255 -2.0031759 -2.0031560 -2.0030514 -2.0022942 -2.0022858 -2.0022505 -2.0021310 -1.4577074 -0.3975177 -0.3922792 -0.3711660 -0.2454312 -0.2009292 0.2514481 0.2652854 0.3109058 0.3153108 0.3214177 0.3602610 0.3732982 0.4452507 0.4545540 0.4761852 0.4777236 0.5046654 0.5645303 0.5795790 0.6002974 0.6921950 0.7300742 0.7721133 0.8810600 0.9447497 0.9658728 0.9965702 1.0400673 1.0660094 1.0836551 1.1269060 1.1713212 1.1870842 1.1912627 1.1947281 1.1967572 1.2368045 1.2617094 1.2813010 1.3000921 1.3366161 1.4483310 1.4737649 1.5732986 1.5797170 1.6076932 1.6587635 1.6913396 1.7639755 1.7681311 1.7883634 1.9298204 1.9488403 1.9714079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.90000 7923 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832564 -3.3817549 -3.3798496 -3.3765537 -3.3758212 -2.0033425 -2.0032379 -2.0032094 -2.0031735 -2.0031524 -2.0030613 -2.0023000 -2.0022830 -2.0022480 -2.0021331 -1.4577384 -0.3978497 -0.3891743 -0.3739276 -0.2454065 -0.2012238 0.2518918 0.2674658 0.3104323 0.3151539 0.3203285 0.3607464 0.3726500 0.4483610 0.4516770 0.4768450 0.4775982 0.5056310 0.5677280 0.5741813 0.5971623 0.6924002 0.7395104 0.7600337 0.8840782 0.9560853 0.9838070 1.0079004 1.0185228 1.0524656 1.0756768 1.1279492 1.1758305 1.1884292 1.1898610 1.1920348 1.1928250 1.2358549 1.2629181 1.2821520 1.2996880 1.3338792 1.4481701 1.4751278 1.5844711 1.5977181 1.6187496 1.6411605 1.7012129 1.7586826 1.7619741 1.7682231 1.9220473 1.9512233 1.9633522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 680.252 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.60000 0.92000 7924 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833304 -3.3832462 -3.3817835 -3.3816978 -3.3763491 -3.3760172 -2.0033191 -2.0032675 -2.0032217 -2.0031545 -2.0030694 -2.0030369 -2.0022915 -2.0022676 -2.0022118 -2.0021048 -1.4563463 -0.4297223 -0.3809630 -0.3512518 -0.2424068 -0.1961959 0.2185662 0.2473429 0.3233804 0.3303650 0.3359204 0.3405810 0.4014814 0.4365483 0.4482897 0.4515712 0.4533822 0.4794047 0.5939359 0.6125233 0.6473265 0.6820927 0.6993447 0.8043068 0.8732092 0.8864033 0.8868781 0.9527146 1.0528913 1.0920833 1.1504999 1.1531405 1.1603220 1.1834237 1.2181595 1.2184210 1.2459386 1.2789234 1.2935669 1.2956466 1.3247021 1.3435438 1.3794704 1.4481625 1.4967967 1.5315178 1.5658509 1.6626153 1.7095313 1.7873355 1.8866659 1.8951443 1.9351941 1.9937666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.494 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 896.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.543 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.62000 0.92000 7925 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836156 -3.3832511 -3.3817758 -3.3814119 -3.3763809 -3.3759860 -2.0033284 -2.0032555 -2.0032235 -2.0031491 -2.0030889 -2.0030350 -2.0022832 -2.0022623 -2.0022153 -2.0021088 -1.4565267 -0.4270038 -0.3830656 -0.3518054 -0.2434584 -0.1956723 0.2223704 0.2466694 0.3213124 0.3289951 0.3348786 0.3433232 0.3971898 0.4363710 0.4523667 0.4546762 0.4557714 0.4823696 0.5933814 0.6127181 0.6455567 0.6798225 0.7004505 0.8086769 0.8667124 0.8829250 0.8895828 0.9390917 1.0609108 1.1001322 1.1491957 1.1550747 1.1677702 1.1854812 1.2153571 1.2254938 1.2444338 1.2729100 1.2872254 1.3069807 1.3238557 1.3596082 1.3604917 1.4298203 1.4870080 1.5150242 1.5635684 1.6609326 1.7162069 1.8099865 1.8819155 1.9196472 1.9325048 1.9850871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.92000 7926 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839176 -3.3832223 -3.3818018 -3.3811106 -3.3764110 -3.3759573 -2.0033451 -2.0032479 -2.0032392 -2.0031452 -2.0031142 -2.0030280 -2.0023098 -2.0022728 -2.0022454 -2.0021257 -1.4566997 -0.4237193 -0.3852219 -0.3529381 -0.2441438 -0.1956307 0.2271157 0.2463227 0.3192028 0.3272055 0.3338008 0.3460230 0.3930111 0.4359526 0.4542001 0.4580063 0.4605422 0.4854073 0.5873510 0.6144558 0.6425823 0.6794123 0.6987982 0.8186849 0.8584137 0.8825077 0.8928196 0.9318561 1.0695949 1.1078998 1.1426761 1.1526866 1.1794132 1.1849963 1.2100087 1.2329082 1.2427713 1.2587044 1.2787489 1.3042404 1.3237069 1.3600920 1.3842127 1.4128704 1.4829422 1.5012994 1.5633347 1.6603676 1.7170706 1.8379871 1.8743726 1.9043729 1.9552224 1.9665192 1.9910401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.92000 7927 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841986 -3.3831942 -3.3818273 -3.3808304 -3.3764388 -3.3759301 -2.0033336 -2.0032431 -2.0032324 -2.0031462 -2.0031180 -2.0030264 -2.0023154 -2.0022689 -2.0022472 -2.0021251 -1.4568619 -0.4199222 -0.3873496 -0.3546569 -0.2445371 -0.1959835 0.2327192 0.2463519 0.3172338 0.3250406 0.3325379 0.3486202 0.3890734 0.4356902 0.4552532 0.4613694 0.4655951 0.4885054 0.5797853 0.6139221 0.6374789 0.6809143 0.6973077 0.8312776 0.8525413 0.8767135 0.9005036 0.9329656 1.0783652 1.1144313 1.1341062 1.1517973 1.1814182 1.1901012 1.2014662 1.2374333 1.2391484 1.2456959 1.2673811 1.3002333 1.3073126 1.3869015 1.3957977 1.4118818 1.4818813 1.4927445 1.5654808 1.6608404 1.7154868 1.8601732 1.8642314 1.8895684 1.9296070 1.9726318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.92000 7928 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844521 -3.3831690 -3.3818504 -3.3805769 -3.3764637 -3.3759062 -2.0033345 -2.0032390 -2.0032341 -2.0031456 -2.0031124 -2.0030311 -2.0023051 -2.0022586 -2.0022363 -2.0021244 -1.4570101 -0.4156817 -0.3893686 -0.3569552 -0.2447135 -0.1966204 0.2390176 0.2467489 0.3155300 0.3225414 0.3310272 0.3510607 0.3854623 0.4357562 0.4559694 0.4646184 0.4699876 0.4916321 0.5725502 0.6104257 0.6300822 0.6836834 0.6977012 0.8405015 0.8478937 0.8747890 0.9122767 0.9389913 1.0862766 1.1181581 1.1247595 1.1519459 1.1787334 1.1878621 1.1963292 1.2237196 1.2369772 1.2473897 1.2545474 1.2917415 1.3015103 1.3794502 1.4177343 1.4388542 1.4784209 1.4951569 1.5695668 1.6624959 1.7123375 1.8410830 1.8614939 1.8871391 1.9137393 1.9796601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.70000 0.92000 7929 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846747 -3.3831470 -3.3818708 -3.3803564 -3.3764856 -3.3758850 -2.0033306 -2.0032331 -2.0032318 -2.0031546 -2.0031269 -2.0030342 -2.0022967 -2.0022811 -2.0022455 -2.0021256 -1.4571414 -0.4110852 -0.3912038 -0.3598069 -0.2447424 -0.1974205 0.2457538 0.2474692 0.3141590 0.3197755 0.3292667 0.3532834 0.3822424 0.4362677 0.4562805 0.4676139 0.4733293 0.4947319 0.5666716 0.6046531 0.6213408 0.6859733 0.7010746 0.8287611 0.8581130 0.8826087 0.9274563 0.9467930 1.0914832 1.1152565 1.1185750 1.1512849 1.1656023 1.1801598 1.1997802 1.2103301 1.2285009 1.2475333 1.2520042 1.2851583 1.2999727 1.3645687 1.4448205 1.4588976 1.4809561 1.5081614 1.5753351 1.6652804 1.7073044 1.8184210 1.8407198 1.8684841 1.9326276 1.9772313 1.9986857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.92000 7930 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848628 -3.3831287 -3.3818881 -3.3801711 -3.3765047 -3.3758681 -2.0033417 -2.0032423 -2.0032351 -2.0031695 -2.0031365 -2.0030351 -2.0022993 -2.0022826 -2.0022511 -2.0021292 -1.4572529 -0.4062474 -0.3927870 -0.3631535 -0.2446852 -0.1982634 0.2483310 0.2526742 0.3131079 0.3168920 0.3273173 0.3552243 0.3794994 0.4373160 0.4560147 0.4702406 0.4754369 0.4977029 0.5628535 0.5976421 0.6123112 0.6869667 0.7075210 0.8128578 0.8688920 0.8976431 0.9454047 0.9548326 1.0899170 1.1065943 1.1159935 1.1363086 1.1577784 1.1803666 1.1983081 1.2020158 1.2183952 1.2455799 1.2555991 1.2818777 1.2987699 1.3516570 1.4548913 1.4693181 1.5032583 1.5300083 1.5825974 1.6695191 1.6994972 1.7977396 1.8141814 1.8512094 1.9444746 1.9669959 1.9909352 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 654.317 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.74000 0.92000 7931 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850117 -3.3831135 -3.3819025 -3.3800238 -3.3765193 -3.3758544 -2.0033409 -2.0032384 -2.0032348 -2.0031764 -2.0031450 -2.0030316 -2.0022958 -2.0022859 -2.0022505 -2.0021265 -1.4573423 -0.4013410 -0.3940465 -0.3668835 -0.2445913 -0.1990402 0.2492875 0.2592554 0.3119719 0.3144591 0.3253020 0.3568233 0.3772940 0.4389635 0.4549885 0.4723967 0.4764183 0.5004042 0.5614862 0.5903319 0.6038446 0.6871968 0.7161900 0.7965432 0.8778931 0.9177064 0.9622493 0.9652775 1.0784241 1.0949400 1.1097316 1.1195299 1.1602324 1.1817321 1.1920316 1.2003776 1.2105581 1.2438236 1.2591747 1.2811316 1.2976709 1.3412685 1.4549228 1.4760369 1.5347687 1.5547643 1.5911665 1.6755290 1.6883146 1.7804898 1.7913894 1.8292749 1.9422308 1.9579821 1.9846362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 802.747 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.76000 0.92000 7932 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851198 -3.3831026 -3.3819124 -3.3799166 -3.3765296 -3.3758442 -2.0033392 -2.0032358 -2.0032312 -2.0031723 -2.0031472 -2.0030292 -2.0022966 -2.0022855 -2.0022484 -2.0021267 -1.4574075 -0.3968357 -0.3947319 -0.3707698 -0.2444982 -0.1996614 0.2501310 0.2649647 0.3098405 0.3136070 0.3234242 0.3580165 0.3756859 0.4412120 0.4531039 0.4740040 0.4766467 0.5026234 0.5625550 0.5833051 0.5967859 0.6871522 0.7265004 0.7806500 0.8847231 0.9409641 0.9687207 0.9860814 1.0569609 1.0790709 1.0950113 1.1196678 1.1646996 1.1819693 1.1901022 1.1970010 1.2052024 1.2418341 1.2623411 1.2819944 1.2967513 1.3336157 1.4542485 1.4798950 1.5659975 1.5756404 1.6020274 1.6712832 1.6857233 1.7674523 1.7751347 1.8035081 1.9346406 1.9506652 1.9764022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 0.92000 7933 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851857 -3.3830962 -3.3819190 -3.3798515 -3.3765355 -3.3758381 -2.0033383 -2.0032394 -2.0032262 -2.0031688 -2.0031454 -2.0030477 -2.0022926 -2.0022893 -2.0022443 -2.0021254 -1.4574472 -0.3958679 -0.3922605 -0.3742518 -0.2444324 -0.2000611 0.2507110 0.2690155 0.3077532 0.3136346 0.3219956 0.3587532 0.3747082 0.4439379 0.4505063 0.4749906 0.4765808 0.5041054 0.5656773 0.5768185 0.5920600 0.6870566 0.7381768 0.7655698 0.8890386 0.9624047 0.9774241 1.0058809 1.0302307 1.0603706 1.0877069 1.1206691 1.1691741 1.1818959 1.1908498 1.1920267 1.2021642 1.2402864 1.2644989 1.2829539 1.2959059 1.3288911 1.4538920 1.4819507 1.5862685 1.5937664 1.6147004 1.6540718 1.6947621 1.7591027 1.7653788 1.7799033 1.9253721 1.9501786 1.9676923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.92000 7934 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852077 -3.3830943 -3.3819215 -3.3798304 -3.3765372 -3.3758362 -2.0033489 -2.0032421 -2.0032348 -2.0031729 -2.0031459 -2.0030630 -2.0023205 -2.0022885 -2.0022439 -2.0021302 -1.4574606 -0.3960008 -0.3905217 -0.3758729 -0.2444089 -0.2001990 0.2509172 0.2705169 0.3069070 0.3137311 0.3214387 0.3590016 0.3743805 0.4461987 0.4482642 0.4753145 0.4765319 0.5046274 0.5692445 0.5721720 0.5903983 0.6870138 0.7494850 0.7531169 0.8905208 0.9682936 0.9993595 1.0003862 1.0208735 1.0484484 1.0855080 1.1209761 1.1710298 1.1827204 1.1886690 1.1913795 1.2011145 1.2396735 1.2651576 1.2834638 1.2955323 1.3270817 1.4537821 1.4825320 1.5897914 1.6073621 1.6211259 1.6430004 1.6996646 1.7560891 1.7618654 1.7692374 1.9212607 1.9522304 1.9628852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.526 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.94000 7935 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831819 -3.3830945 -3.3819369 -3.3818479 -3.3763163 -3.3760497 -2.0033408 -2.0032733 -2.0032165 -2.0031537 -2.0030582 -2.0030410 -2.0022904 -2.0022703 -2.0022075 -2.0021118 -1.4561796 -0.4319194 -0.3790773 -0.3510068 -0.2410869 -0.1971497 0.2154663 0.2483614 0.3254357 0.3312823 0.3370013 0.3378371 0.4058238 0.4363990 0.4437201 0.4487754 0.4520631 0.4767361 0.5894912 0.6143679 0.6511143 0.6839898 0.6957772 0.8039385 0.8759915 0.8864761 0.8929798 0.9678730 1.0494960 1.0807101 1.1448388 1.1453722 1.1618057 1.1785233 1.2126454 1.2205183 1.2463341 1.2718653 1.2915489 1.2947845 1.3324475 1.3365035 1.3937827 1.4715561 1.5099621 1.5504994 1.5683592 1.6644808 1.6922543 1.7747127 1.8606335 1.8925696 1.9349734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.715 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.94000 7936 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834737 -3.3831002 -3.3819284 -3.3815558 -3.3763486 -3.3760175 -2.0033291 -2.0032639 -2.0032243 -2.0031512 -2.0030696 -2.0030361 -2.0022868 -2.0022637 -2.0022091 -2.0021096 -1.4563285 -0.4296162 -0.3809331 -0.3515101 -0.2423368 -0.1961148 0.2186168 0.2472641 0.3232403 0.3303115 0.3362312 0.3404875 0.4014117 0.4358046 0.4485095 0.4516739 0.4536495 0.4795119 0.5909977 0.6141354 0.6489288 0.6800629 0.6973624 0.8074121 0.8697070 0.8830357 0.8942517 0.9535224 1.0568691 1.0890850 1.1448671 1.1576224 1.1604830 1.1819463 1.2182097 1.2198976 1.2474570 1.2764038 1.2874661 1.3037211 1.3169540 1.3535155 1.3775685 1.4478064 1.4984214 1.5326775 1.5649785 1.6625891 1.7084260 1.7879593 1.8854075 1.8944739 1.9328111 1.9980073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.023 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.62000 0.94000 7937 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837856 -3.3830712 -3.3819557 -3.3812438 -3.3763795 -3.3759871 -2.0033443 -2.0032565 -2.0032288 -2.0031485 -2.0030901 -2.0030343 -2.0022838 -2.0022618 -2.0022147 -2.0021185 -1.4564733 -0.4267171 -0.3828991 -0.3525866 -0.2431748 -0.1956057 0.2228058 0.2464874 0.3209602 0.3287560 0.3354351 0.3431251 0.3970778 0.4349419 0.4515232 0.4548818 0.4573436 0.4823878 0.5868226 0.6162728 0.6450154 0.6785299 0.6953607 0.8171670 0.8597610 0.8862808 0.8955011 0.9431808 1.0651650 1.0978663 1.1430420 1.1518312 1.1737072 1.1818457 1.2143602 1.2281879 1.2463255 1.2685189 1.2788411 1.3035554 1.3251315 1.3617653 1.3763891 1.4271940 1.4924725 1.5165941 1.5641642 1.6618519 1.7151190 1.8116901 1.8810039 1.9076373 1.9322512 1.9833185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1268.998 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.64000 0.94000 7938 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840782 -3.3830424 -3.3819827 -3.3809527 -3.3764087 -3.3759595 -2.0033470 -2.0032552 -2.0032369 -2.0031530 -2.0031129 -2.0030224 -2.0023094 -2.0022742 -2.0022451 -2.0021249 -1.4566114 -0.4232680 -0.3848969 -0.3542427 -0.2436717 -0.1955567 0.2280070 0.2460958 0.3188057 0.3266421 0.3344225 0.3456984 0.3929440 0.4342502 0.4528530 0.4582107 0.4623513 0.4853618 0.5800344 0.6171618 0.6388789 0.6794036 0.6928322 0.8303856 0.8528251 0.8884563 0.8956919 0.9407645 1.0738006 1.1060036 1.1393608 1.1470216 1.1784447 1.1857186 1.2075339 1.2345444 1.2444502 1.2540286 1.2683589 1.2994099 1.3198628 1.3741321 1.4030310 1.4079751 1.4906157 1.5038038 1.5656044 1.6619981 1.7161288 1.8402239 1.8735126 1.8897293 1.9469760 1.9531780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.66000 0.94000 7939 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843465 -3.3830153 -3.3820078 -3.3806854 -3.3764347 -3.3759335 -2.0033376 -2.0032507 -2.0032385 -2.0031453 -2.0031090 -2.0030210 -2.0023154 -2.0022743 -2.0022373 -2.0021192 -1.4567397 -0.4193280 -0.3868459 -0.3564730 -0.2439045 -0.1958720 0.2341178 0.2461062 0.3169117 0.3240023 0.3331197 0.3481611 0.3891172 0.4338778 0.4536583 0.4615041 0.4670715 0.4884214 0.5728923 0.6149511 0.6306123 0.6818737 0.6921419 0.8427701 0.8490668 0.8834618 0.9048659 0.9450544 1.0822347 1.1121780 1.1331902 1.1451983 1.1760458 1.1935064 1.1967955 1.2301054 1.2406128 1.2482354 1.2577565 1.2973440 1.3043193 1.3887074 1.4049259 1.4313231 1.4884003 1.4986364 1.5694832 1.6630779 1.7147084 1.8563697 1.8622870 1.8805900 1.9134335 1.9685512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.94000 7940 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845857 -3.3829921 -3.3820300 -3.3804477 -3.3764587 -3.3759112 -2.0033385 -2.0032610 -2.0032413 -2.0031542 -2.0031142 -2.0030315 -2.0023094 -2.0022700 -2.0022398 -2.0021257 -1.4568556 -0.4149727 -0.3886698 -0.3592564 -0.2439495 -0.1964382 0.2409565 0.2464837 0.3153622 0.3208719 0.3315092 0.3504578 0.3856691 0.4339196 0.4540686 0.4646154 0.4709128 0.4915190 0.5666638 0.6097441 0.6212069 0.6832740 0.6954989 0.8368483 0.8593296 0.8847619 0.9182871 0.9522824 1.0894084 1.1145068 1.1254532 1.1450252 1.1737309 1.1796138 1.1990661 1.2147235 1.2345966 1.2502392 1.2522374 1.2916675 1.2974898 1.3720034 1.4358486 1.4566400 1.4857778 1.5038907 1.5751313 1.6649495 1.7113913 1.8324615 1.8554020 1.8727279 1.9128007 1.9745958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.70000 0.94000 7941 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847915 -3.3829720 -3.3820497 -3.3802449 -3.3764793 -3.3758916 -2.0033402 -2.0032594 -2.0032415 -2.0031680 -2.0031266 -2.0030378 -2.0023041 -2.0022931 -2.0022515 -2.0021299 -1.4569565 -0.4102983 -0.3902982 -0.3625470 -0.2438761 -0.1971354 0.2470227 0.2483926 0.3141717 0.3173480 0.3296444 0.3525268 0.3826596 0.4344582 0.4539699 0.4674192 0.4735979 0.4945877 0.5622015 0.6025496 0.6116684 0.6830463 0.7025682 0.8233429 0.8710889 0.8953632 0.9349774 0.9602766 1.0935006 1.1121658 1.1177588 1.1423872 1.1588369 1.1748643 1.1995845 1.2026527 1.2254799 1.2500019 1.2550466 1.2854052 1.2962994 1.3567968 1.4584682 1.4699330 1.4984452 1.5189344 1.5822211 1.6679295 1.7059250 1.8094274 1.8304981 1.8570708 1.9326711 1.9694696 1.9945823 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.72000 0.94000 7942 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849601 -3.3829548 -3.3820654 -3.3800787 -3.3764958 -3.3758761 -2.0033437 -2.0032495 -2.0032387 -2.0031736 -2.0031409 -2.0030488 -2.0023195 -2.0023110 -2.0022543 -2.0021365 -1.4570402 -0.4054345 -0.3916697 -0.3662586 -0.2437452 -0.1978486 0.2478800 0.2558095 0.3126019 0.3142835 0.3276283 0.3543045 0.3801721 0.4355622 0.4531968 0.4698059 0.4751097 0.4974975 0.5600513 0.5946661 0.6025441 0.6823741 0.7116771 0.8077812 0.8810136 0.9127545 0.9541437 0.9679019 1.0891735 1.1082920 1.1097352 1.1245337 1.1543209 1.1749998 1.1917078 1.2014102 1.2183346 1.2490335 1.2588558 1.2825761 1.2954392 1.3438573 1.4613108 1.4801596 1.5260464 1.5424663 1.5904474 1.6721002 1.6979203 1.7892588 1.8047349 1.8397290 1.9413959 1.9596792 1.9863224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.74000 0.94000 7943 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850891 -3.3829419 -3.3820783 -3.3799509 -3.3765081 -3.3758642 -2.0033437 -2.0032430 -2.0032358 -2.0031676 -2.0031392 -2.0030293 -2.0023026 -2.0022935 -2.0022461 -2.0021225 -1.4571047 -0.4005834 -0.3927281 -0.3702297 -0.2436046 -0.1984771 0.2486731 0.2629781 0.3088057 0.3136713 0.3256419 0.3557196 0.3782549 0.4372466 0.4516408 0.4716900 0.4756974 0.5000653 0.5603845 0.5870744 0.5943328 0.6817080 0.7221935 0.7918635 0.8888151 0.9348133 0.9744374 0.9748242 1.0727262 1.0921514 1.1050173 1.1135781 1.1581057 1.1730923 1.1897556 1.1983624 1.2138972 1.2473813 1.2626228 1.2827596 1.2944818 1.3336913 1.4602933 1.4858179 1.5577666 1.5671058 1.5994620 1.6753753 1.6888417 1.7734596 1.7845408 1.8172624 1.9374679 1.9519030 1.9780616 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.76000 0.94000 7944 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851768 -3.3829338 -3.3820863 -3.3798646 -3.3765163 -3.3758563 -2.0033443 -2.0032485 -2.0032372 -2.0031721 -2.0031418 -2.0030327 -2.0023038 -2.0022997 -2.0022456 -2.0021235 -1.4571486 -0.3961793 -0.3933805 -0.3741082 -0.2434909 -0.1989418 0.2493083 0.2691143 0.3048939 0.3137322 0.3239494 0.3567046 0.3769548 0.4394216 0.4494130 0.4729895 0.4757869 0.5020262 0.5629983 0.5800330 0.5879730 0.6812033 0.7338834 0.7763580 0.8942694 0.9597124 0.9796037 0.9958690 1.0478431 1.0701889 1.0998062 1.1133523 1.1621617 1.1716025 1.1908449 1.1935890 1.2113334 1.2454422 1.2655984 1.2841760 1.2934959 1.3262496 1.4595399 1.4886658 1.5855620 1.5876312 1.6097495 1.6659232 1.6907434 1.7620153 1.7708141 1.7932395 1.9286628 1.9485978 1.9692550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.94000 7945 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852206 -3.3829295 -3.3820908 -3.3798212 -3.3765200 -3.3758522 -2.0033415 -2.0032484 -2.0032383 -2.0031713 -2.0031372 -2.0030593 -2.0023141 -2.0022868 -2.0022454 -2.0021276 -1.4571708 -0.3941700 -0.3926085 -0.3769553 -0.2434283 -0.1991883 0.2496616 0.2729624 0.3022102 0.3139156 0.3229250 0.3572101 0.3763034 0.4415890 0.4471484 0.4736430 0.4757551 0.5031012 0.5674555 0.5734590 0.5845684 0.6809341 0.7462883 0.7619842 0.8970989 0.9783754 0.9907058 1.0122745 1.0220560 1.0512294 1.0969163 1.1137063 1.1637901 1.1729963 1.1891315 1.1922826 1.2100554 1.2442366 1.2672833 1.2853616 1.2928291 1.3221989 1.4592518 1.4898845 1.5948486 1.6082440 1.6198225 1.6518707 1.6966989 1.7560651 1.7635782 1.7759356 1.9218125 1.9499957 1.9620666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1684.282 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 807.052 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 0.96000 7946 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830304 -3.3829406 -3.3820926 -3.3820009 -3.3762832 -3.3760824 -2.0033194 -2.0032890 -2.0032137 -2.0031614 -2.0030510 -2.0030431 -2.0022905 -2.0022887 -2.0022063 -2.0021133 -1.4560471 -0.4336847 -0.3774699 -0.3508120 -0.2395200 -0.1986680 0.2131304 0.2498109 0.3275671 0.3316198 0.3352116 0.3377848 0.4102431 0.4364929 0.4391278 0.4462851 0.4511754 0.4742401 0.5842976 0.6162593 0.6540601 0.6884297 0.6913331 0.8045875 0.8787761 0.8888730 0.8986047 0.9821615 1.0470222 1.0694246 1.1346806 1.1400808 1.1611162 1.1727706 1.2086622 1.2220383 1.2379556 1.2656022 1.2921623 1.2959693 1.3297814 1.3450987 1.4046771 1.4996469 1.5246763 1.5676559 1.5754614 1.6664679 1.6671428 1.7708185 1.8278277 1.8962653 1.9298384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 732.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.347 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 0.96000 7947 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3833274 -3.3829468 -3.3820836 -3.3817034 -3.3763157 -3.3760498 -2.0033258 -2.0032740 -2.0032166 -2.0031534 -2.0030576 -2.0030377 -2.0022863 -2.0022746 -2.0022056 -2.0021119 -1.4561618 -0.4318164 -0.3790385 -0.3512616 -0.2410003 -0.1971038 0.2155320 0.2482687 0.3252440 0.3312486 0.3373373 0.3377656 0.4057221 0.4352779 0.4445420 0.4489142 0.4521302 0.4767866 0.5872256 0.6155117 0.6520072 0.6828866 0.6935133 0.8070180 0.8737967 0.8821329 0.9005984 0.9683144 1.0532078 1.0779686 1.1382628 1.1525076 1.1578686 1.1790084 1.2148418 1.2203548 1.2472592 1.2686170 1.2902607 1.2997173 1.3205868 1.3502746 1.3915534 1.4717502 1.5117629 1.5518774 1.5675238 1.6644541 1.6919211 1.7749450 1.8595968 1.8919209 1.9334755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 919.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.60000 0.96000 7948 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836481 -3.3829174 -3.3821122 -3.3813831 -3.3763476 -3.3760184 -2.0033455 -2.0032694 -2.0032260 -2.0031508 -2.0030733 -2.0030380 -2.0022884 -2.0022710 -2.0022095 -2.0021150 -1.4562753 -0.4293277 -0.3807680 -0.3522791 -0.2420294 -0.1960923 0.2190229 0.2470281 0.3227877 0.3301569 0.3368804 0.3403250 0.4012265 0.4339582 0.4487257 0.4519502 0.4546320 0.4794563 0.5850655 0.6172920 0.6477851 0.6799839 0.6914941 0.8161191 0.8622670 0.8843869 0.9040900 0.9560555 1.0606795 1.0875270 1.1373541 1.1519226 1.1667244 1.1803001 1.2174708 1.2233007 1.2490811 1.2675175 1.2843355 1.3045299 1.3163490 1.3702383 1.3744800 1.4471935 1.5039603 1.5337655 1.5658322 1.6636083 1.7078613 1.7894567 1.8805801 1.8935673 1.9276133 1.9970886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 659.451 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.62000 0.96000 7949 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839519 -3.3828877 -3.3821405 -3.3810810 -3.3763778 -3.3759895 -2.0033519 -2.0032734 -2.0032397 -2.0031559 -2.0030916 -2.0030288 -2.0023151 -2.0022843 -2.0022369 -2.0021254 -1.4563854 -0.4262572 -0.3825863 -0.3538689 -0.2426708 -0.1955917 0.2236283 0.2461719 0.3204477 0.3283467 0.3361723 0.3428544 0.3969087 0.4328797 0.4505707 0.4551952 0.4592122 0.4822538 0.5794618 0.6191231 0.6409684 0.6797472 0.6882894 0.8295519 0.8537115 0.8897671 0.9028960 0.9499683 1.0687676 1.0971271 1.1357243 1.1460381 1.1770417 1.1800469 1.2122086 1.2307190 1.2484866 1.2600980 1.2707112 1.2979281 1.3279687 1.3679055 1.3950966 1.4251194 1.5006439 1.5180382 1.5666703 1.6635636 1.7144187 1.8140129 1.8785306 1.8949326 1.9303132 1.9659573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 818.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 0.96000 7950 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842335 -3.3828599 -3.3821668 -3.3808009 -3.3764054 -3.3759621 -2.0033392 -2.0032641 -2.0032435 -2.0031528 -2.0031110 -2.0030181 -2.0023178 -2.0022813 -2.0022453 -2.0021221 -1.4564897 -0.4226561 -0.3844158 -0.3560264 -0.2429999 -0.1955255 0.2292994 0.2457369 0.3183673 0.3258331 0.3351239 0.3453177 0.3928811 0.4321172 0.4514542 0.4584754 0.4641298 0.4851739 0.5727358 0.6184190 0.6318282 0.6809944 0.6870757 0.8439715 0.8490893 0.8951069 0.8997130 0.9517593 1.0769355 1.1055651 1.1341319 1.1407409 1.1739689 1.1894261 1.2039976 1.2328083 1.2454236 1.2513159 1.2581704 1.2960012 1.3163732 1.3880375 1.4067600 1.4229118 1.4993840 1.5068733 1.5699916 1.6641892 1.7158472 1.8427900 1.8722228 1.8743892 1.9295868 1.9490138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.66000 0.96000 7951 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844877 -3.3828349 -3.3821905 -3.3805479 -3.3764304 -3.3759377 -2.0033454 -2.0032634 -2.0032430 -2.0031507 -2.0031018 -2.0030220 -2.0023176 -2.0022748 -2.0022357 -2.0021215 -1.4565858 -0.4185894 -0.3861791 -0.3587337 -0.2430960 -0.1957925 0.2359153 0.2457063 0.3166376 0.3226421 0.3337211 0.3476670 0.3892148 0.4317387 0.4519122 0.4616497 0.4684141 0.4881905 0.5663879 0.6143405 0.6215652 0.6802571 0.6912640 0.8421462 0.8603739 0.8920066 0.9102281 0.9580860 1.0844628 1.1109008 1.1312819 1.1376438 1.1708597 1.1896084 1.1971440 1.2205490 1.2392290 1.2511334 1.2528113 1.2950619 1.3020966 1.3827446 1.4243753 1.4507490 1.4949195 1.5060513 1.5755582 1.6654567 1.7146349 1.8472222 1.8614827 1.8726301 1.9005498 1.9630086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.040 213.726 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 0.96000 7952 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847111 -3.3828125 -3.3822118 -3.3803275 -3.3764525 -3.3759164 -2.0033374 -2.0032583 -2.0032450 -2.0031670 -2.0031092 -2.0030151 -2.0023038 -2.0022963 -2.0022444 -2.0021226 -1.4566715 -0.4141402 -0.3878031 -0.3619543 -0.2430353 -0.1962781 0.2432713 0.2460361 0.3153068 0.3188170 0.3319956 0.3498438 0.3859636 0.4318112 0.4519282 0.4645828 0.4716664 0.4912549 0.5614347 0.6070474 0.6117730 0.6786595 0.6988096 0.8326624 0.8735420 0.8964867 0.9251655 0.9659169 1.0905955 1.1111428 1.1258196 1.1370626 1.1688599 1.1707787 1.2005036 1.2051544 1.2309878 1.2526760 1.2546872 1.2914309 1.2950318 1.3658583 1.4545135 1.4696148 1.4988882 1.5131461 1.5827172 1.6672464 1.7112407 1.8227763 1.8474413 1.8607706 1.9121460 1.9675509 1.9962470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 0.96000 7953 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848991 -3.3827942 -3.3822304 -3.3801421 -3.3764706 -3.3758992 -2.0033448 -2.0032582 -2.0032390 -2.0031614 -2.0031200 -2.0030285 -2.0023100 -2.0022937 -2.0022405 -2.0021237 -1.4567448 -0.4094164 -0.3892226 -0.3656196 -0.2428872 -0.1968654 0.2465188 0.2512189 0.3138996 0.3149116 0.3300455 0.3517789 0.3832075 0.4323984 0.4513546 0.4671609 0.4737540 0.4942651 0.5585595 0.5980114 0.6028625 0.6771723 0.7080488 0.8192446 0.8845255 0.9096741 0.9432220 0.9737537 1.0935529 1.1058286 1.1198722 1.1311187 1.1534837 1.1683483 1.1931825 1.2018018 1.2247204 1.2531232 1.2586325 1.2860023 1.2942157 1.3505188 1.4678174 1.4811615 1.5193310 1.5313492 1.5909445 1.6700539 1.7058473 1.8007337 1.8204190 1.8467973 1.9307995 1.9616654 1.9850358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.72000 0.96000 7954 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850485 -3.3827802 -3.3822444 -3.3799951 -3.3764852 -3.3758860 -2.0033467 -2.0032709 -2.0032386 -2.0031726 -2.0031339 -2.0030276 -2.0023055 -2.0023022 -2.0022438 -2.0021218 -1.4568038 -0.4045713 -0.3903828 -0.3696106 -0.2427102 -0.1974462 0.2471708 0.2592813 0.3092144 0.3141942 0.3280202 0.3533963 0.3810018 0.4335322 0.4500847 0.4692819 0.4747935 0.4970660 0.5581058 0.5894864 0.5941397 0.6759321 0.7185098 0.8041683 0.8932374 0.9290921 0.9633831 0.9807123 1.0857845 1.0996681 1.1092947 1.1169298 1.1523698 1.1644838 1.1895993 1.1994523 1.2208390 1.2525002 1.2625887 1.2842329 1.2933388 1.3373489 1.4664942 1.4909992 1.5478798 1.5570841 1.5995959 1.6730147 1.6982961 1.7819805 1.7965600 1.8283855 1.9364023 1.9528429 1.9764813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 0.96000 7955 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851565 -3.3827696 -3.3822546 -3.3798882 -3.3764957 -3.3758758 -2.0033467 -2.0032680 -2.0032377 -2.0031742 -2.0031373 -2.0030271 -2.0023057 -2.0023017 -2.0022451 -2.0021225 -1.4568471 -0.3998677 -0.3912378 -0.3736915 -0.2425502 -0.1979295 0.2477709 0.2670658 0.3038858 0.3141675 0.3261531 0.3546223 0.3793927 0.4351588 0.4481766 0.4708659 0.4751404 0.4994244 0.5600353 0.5824560 0.5858945 0.6749986 0.7299353 0.7889057 0.8996785 0.9527249 0.9845442 0.9862100 1.0653188 1.0801024 1.1052091 1.1120970 1.1554243 1.1610796 1.1908276 1.1950997 1.2189483 1.2508439 1.2664214 1.2854111 1.2923703 1.3269337 1.4650830 1.4952250 1.5781567 1.5814966 1.6080179 1.6721113 1.6929468 1.7676186 1.7788454 1.8062118 1.9309854 1.9472804 1.9679197 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1270.370 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.76000 0.96000 7956 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852228 -3.3827634 -3.3822606 -3.3798231 -3.3765017 -3.3758697 -2.0033464 -2.0032662 -2.0032374 -2.0031735 -2.0031370 -2.0030299 -2.0023061 -2.0023054 -2.0022442 -2.0021230 -1.4568735 -0.3959039 -0.3917472 -0.3772911 -0.2424408 -0.1982477 0.2481934 0.2736418 0.2988847 0.3143590 0.3247655 0.3553886 0.3784136 0.4369848 0.4460556 0.4718445 0.4751843 0.5010316 0.5640185 0.5762103 0.5798707 0.6744158 0.7417810 0.7745843 0.9036896 0.9790160 0.9897768 1.0052554 1.0383908 1.0586261 1.1058280 1.1090194 1.1542929 1.1640729 1.1901777 1.1926788 1.2180473 1.2491530 1.2692090 1.2876659 1.2914791 1.3197781 1.4643580 1.4971346 1.5975722 1.6045451 1.6161772 1.6623851 1.6951435 1.7584925 1.7675568 1.7859621 1.9231228 1.9465835 1.9599984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 0.96000 7957 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852448 -3.3827609 -3.3822633 -3.3798019 -3.3765033 -3.3758674 -2.0033523 -2.0032527 -2.0032397 -2.0031747 -2.0031325 -2.0030557 -2.0023306 -2.0022952 -2.0022448 -2.0021282 -1.4568824 -0.3941547 -0.3918898 -0.3789474 -0.2424023 -0.1983588 0.2483450 0.2766410 0.2964321 0.3144777 0.3242356 0.3556483 0.3780889 0.4379813 0.4449305 0.4721632 0.4751854 0.5016047 0.5692726 0.5700146 0.5780095 0.6742176 0.7496494 0.7658593 0.9050563 0.9904529 1.0042071 1.0102425 1.0211634 1.0455303 1.1063732 1.1075921 1.1534198 1.1662294 1.1879392 1.1933958 1.2176387 1.2484086 1.2701955 1.2887800 1.2910862 1.3170159 1.4641520 1.4976278 1.6031823 1.6152294 1.6218962 1.6549405 1.6974961 1.7552144 1.7634740 1.7771508 1.9197763 1.9479784 1.9556758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1762.303 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 769.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.54000 0.98000 7958 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3828763 -3.3827848 -3.3822498 -3.3821557 -3.3762498 -3.3761143 -2.0033220 -2.0032864 -2.0032069 -2.0031610 -2.0030470 -2.0030452 -2.0022926 -2.0022883 -2.0021860 -2.0021062 -1.4559511 -0.4350022 -0.3761769 -0.3506706 -0.2376828 -0.2007488 0.2116068 0.2516965 0.3297658 0.3312166 0.3327200 0.3382354 0.4147329 0.4345303 0.4368699 0.4441604 0.4507823 0.4719491 0.5789029 0.6182624 0.6559717 0.6861350 0.6950474 0.8062165 0.8812716 0.8936750 0.9037639 0.9940245 1.0461464 1.0585559 1.1235568 1.1346412 1.1576932 1.1665291 1.2053992 1.2228996 1.2231014 1.2658943 1.2929798 1.2972065 1.3237258 1.3593423 1.4137537 1.5298365 1.5404853 1.5749937 1.5949730 1.6381750 1.6686850 1.7723617 1.7951880 1.9002463 1.9203204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.133 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.347 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.56000 0.98000 7959 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3831778 -3.3827915 -3.3822409 -3.3818549 -3.3762830 -3.3760820 -2.0033280 -2.0032850 -2.0032083 -2.0031568 -2.0030494 -2.0030438 -2.0022893 -2.0022804 -2.0022042 -2.0021088 -1.4560294 -0.4335840 -0.3774257 -0.3510641 -0.2394148 -0.1986539 0.2132015 0.2496990 0.3273034 0.3315965 0.3351782 0.3381682 0.4101029 0.4344330 0.4410106 0.4464656 0.4511395 0.4742373 0.5826335 0.6170326 0.6541557 0.6882310 0.6889777 0.8074997 0.8788023 0.8821649 0.9068220 0.9822966 1.0501765 1.0671731 1.1304740 1.1442798 1.1542934 1.1765603 1.2100830 1.2219450 1.2376007 1.2646019 1.2919350 1.2988318 1.3228977 1.3535170 1.4025008 1.4999400 1.5264740 1.5695345 1.5738169 1.6636716 1.6702210 1.7709708 1.8269194 1.8951320 1.9296139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.067 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.420 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.347 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.58000 0.98000 7960 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3835064 -3.3827615 -3.3822689 -3.3815264 -3.3763148 -3.3760500 -2.0033238 -2.0032738 -2.0032120 -2.0031532 -2.0030536 -2.0030366 -2.0022880 -2.0022749 -2.0022043 -2.0021103 -1.4561088 -0.4315258 -0.3788773 -0.3520205 -0.2406649 -0.1971203 0.2158952 0.2479716 0.3246639 0.3311736 0.3376495 0.3381095 0.4054454 0.4328589 0.4459305 0.4493012 0.4525637 0.4766649 0.5822534 0.6180450 0.6501081 0.6839862 0.6872060 0.8155392 0.8658467 0.8832643 0.9122613 0.9696189 1.0562659 1.0773931 1.1307056 1.1482091 1.1583175 1.1810411 1.2186087 1.2198272 1.2470894 1.2628662 1.2897070 1.3080240 1.3096715 1.3667357 1.3867731 1.4723225 1.5169419 1.5527085 1.5685985 1.6653169 1.6923541 1.7762569 1.8552653 1.8913345 1.9302213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.60000 0.98000 7961 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838197 -3.3827317 -3.3822991 -3.3812136 -3.3763460 -3.3760200 -2.0033475 -2.0032795 -2.0032291 -2.0031589 -2.0030795 -2.0030361 -2.0022874 -2.0022712 -2.0022281 -2.0021187 -1.4561877 -0.4288598 -0.3804701 -0.3535418 -0.2414867 -0.1961321 0.2197600 0.2466168 0.3221466 0.3298930 0.3377564 0.3401161 0.4009519 0.4314951 0.4484931 0.4523969 0.4562771 0.4792422 0.5780927 0.6200864 0.6432048 0.6820052 0.6840248 0.8286166 0.8556126 0.8874799 0.9143504 0.9605482 1.0634026 1.0881527 1.1292474 1.1425927 1.1718610 1.1793373 1.2160837 1.2269584 1.2501785 1.2584639 1.2793741 1.2974145 1.3262361 1.3718687 1.3885717 1.4473387 1.5119542 1.5345010 1.5687528 1.6655034 1.7076490 1.7918165 1.8711331 1.8941957 1.9217912 1.9827357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.62000 0.98000 7962 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841138 -3.3827027 -3.3823270 -3.3809226 -3.3763750 -3.3759921 -2.0033560 -2.0032773 -2.0032473 -2.0031601 -2.0030905 -2.0030162 -2.0023179 -2.0022845 -2.0022370 -2.0021247 -1.4562642 -0.4256293 -0.3821318 -0.3556230 -0.2419495 -0.1956355 0.2247955 0.2456865 0.3198873 0.3277534 0.3370131 0.3425566 0.3967225 0.4304205 0.4494616 0.4556051 0.4611817 0.4819658 0.5720712 0.6205960 0.6336133 0.6791249 0.6849551 0.8442467 0.8493437 0.8940552 0.9103650 0.9591808 1.0709034 1.0985261 1.1278425 1.1375722 1.1754708 1.1835272 1.2097320 1.2317001 1.2507384 1.2512451 1.2627401 1.2950511 1.3268446 1.3778363 1.4147957 1.4255072 1.5100943 1.5195298 1.5714394 1.6658948 1.7145052 1.8169613 1.8696673 1.8877348 1.9275954 1.9485237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1104.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.10000 0.64000 0.98000 7963 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843825 -3.3826765 -3.3823527 -3.3806550 -3.3764009 -3.3759657 -2.0033420 -2.0032686 -2.0032492 -2.0031468 -2.0030933 -2.0030264 -2.0023214 -2.0022781 -2.0022325 -2.0021196 -1.4563364 -0.4218909 -0.3837862 -0.3582489 -0.2421320 -0.1955454 0.2309303 0.2451914 0.3179804 0.3247639 0.3358634 0.3449375 0.3928478 0.4296894 0.4498968 0.4587827 0.4658166 0.4848352 0.5658371 0.6180296 0.6224758 0.6761618 0.6896760 0.8449358 0.8608844 0.9024806 0.9048105 0.9641195 1.0781317 1.1066008 1.1274486 1.1334009 1.1710749 1.1918519 1.1997408 1.2259684 1.2423802 1.2522934 1.2536752 1.2943121 1.3127403 1.3917298 1.4181972 1.4429960 1.5068688 1.5121082 1.5764503 1.6667040 1.7162709 1.8456103 1.8582952 1.8713202 1.9131800 1.9447000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.66000 0.98000 7964 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846225 -3.3826527 -3.3823762 -3.3804179 -3.3764244 -3.3759429 -2.0033426 -2.0032669 -2.0032499 -2.0031547 -2.0030972 -2.0030176 -2.0023164 -2.0022749 -2.0022338 -2.0021213 -1.4564026 -0.4177158 -0.3853592 -0.3613888 -0.2421148 -0.1957571 0.2380277 0.2450892 0.3164842 0.3209596 0.3343314 0.3471994 0.3893773 0.4293579 0.4499427 0.4617858 0.4696022 0.4878067 0.5605510 0.6101993 0.6132752 0.6736994 0.6968679 0.8394240 0.8758475 0.9021041 0.9163635 0.9716076 1.0843641 1.1101673 1.1277693 1.1298401 1.1672217 1.1821098 1.1991935 1.2104407 1.2344895 1.2538114 1.2547632 1.2939235 1.2999163 1.3779043 1.4445787 1.4676038 1.5035614 1.5144000 1.5835970 1.6676154 1.7152213 1.8357843 1.8595338 1.8644214 1.8923341 1.9570521 1.9963198 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 870.098 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.68000 0.98000 7965 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848279 -3.3826324 -3.3823956 -3.3802153 -3.3764445 -3.3759231 -2.0033403 -2.0032590 -2.0032429 -2.0031594 -2.0031026 -2.0030112 -2.0023060 -2.0022971 -2.0022355 -2.0021173 -1.4564608 -0.4131966 -0.3867816 -0.3649881 -0.2419738 -0.1961564 0.2452363 0.2459566 0.3154008 0.3164152 0.3325079 0.3492704 0.3863745 0.4294896 0.4494988 0.4645036 0.4722801 0.4908157 0.5570382 0.5992174 0.6057344 0.6716421 0.7057969 0.8296215 0.8882193 0.9095486 0.9327704 0.9795658 1.0890310 1.1078233 1.1251233 1.1281258 1.1620265 1.1648011 1.1963858 1.2015640 1.2287176 1.2556591 1.2585527 1.2911304 1.2937250 1.3609466 1.4722397 1.4773400 1.5175498 1.5233340 1.5920507 1.6691068 1.7122665 1.8129006 1.8377144 1.8516172 1.9111922 1.9603517 1.9823318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.70000 0.98000 7966 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849973 -3.3826168 -3.3824116 -3.3800491 -3.3764611 -3.3759083 -2.0033449 -2.0032779 -2.0032380 -2.0031715 -2.0031223 -2.0030242 -2.0023061 -2.0023056 -2.0022407 -2.0021205 -1.4565096 -0.4084573 -0.3879940 -0.3689547 -0.2417765 -0.1966319 0.2456867 0.2543046 0.3109868 0.3149045 0.3305175 0.3510721 0.3838986 0.4301182 0.4484471 0.4668225 0.4738490 0.4937319 0.5557945 0.5893076 0.5972655 0.6699371 0.7159915 0.8164810 0.8978924 0.9249894 0.9520646 0.9869133 1.0909988 1.0989808 1.1174435 1.1219037 1.1499000 1.1598283 1.1900173 1.2002886 1.2255156 1.2564089 1.2626130 1.2868159 1.2930629 1.3452985 1.4728779 1.4939647 1.5373718 1.5484899 1.6009309 1.6709912 1.7072050 1.7923620 1.8111468 1.8365914 1.9273950 1.9544692 1.9719119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.72000 0.98000 7967 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851266 -3.3826046 -3.3824239 -3.3799218 -3.3764736 -3.3758966 -2.0033498 -2.0032858 -2.0032375 -2.0031777 -2.0031312 -2.0030246 -2.0023083 -2.0023078 -2.0022427 -2.0021216 -1.4565475 -0.4036893 -0.3889466 -0.3731224 -0.2415781 -0.1970832 0.2461554 0.2629282 0.3049483 0.3147445 0.3285638 0.3525245 0.3819961 0.4312288 0.4468029 0.4686558 0.4745540 0.4963675 0.5569370 0.5811725 0.5885319 0.6686026 0.7271165 0.8020439 0.9051920 0.9459889 0.9729860 0.9929926 1.0805505 1.0881286 1.1004032 1.1196298 1.1504713 1.1528711 1.1904737 1.1965255 1.2244496 1.2557773 1.2668644 1.2866453 1.2921529 1.3318555 1.4705437 1.5013740 1.5652835 1.5758067 1.6093681 1.6721649 1.7011818 1.7755780 1.7895618 1.8174110 1.9301631 1.9470429 1.9638646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.74000 0.98000 7968 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852136 -3.3825961 -3.3824321 -3.3798358 -3.3764820 -3.3758883 -2.0033493 -2.0032847 -2.0032365 -2.0031778 -2.0031333 -2.0030237 -2.0023082 -2.0023072 -2.0022435 -2.0021220 -1.4565733 -0.3992684 -0.3896016 -0.3771342 -0.2414218 -0.1974306 0.2465581 0.2713629 0.2983924 0.3148826 0.3269220 0.3535476 0.3807064 0.4326513 0.4448421 0.4699248 0.4747680 0.4984294 0.5602388 0.5753325 0.5801350 0.6676804 0.7386696 0.7878731 0.9101966 0.9706561 0.9942827 0.9974059 1.0569888 1.0668977 1.0985598 1.1187512 1.1449298 1.1567409 1.1916022 1.1928379 1.2242525 1.2541728 1.2707069 1.2894480 1.2911423 1.3211059 1.4690725 1.5042783 1.5921935 1.5997463 1.6160376 1.6692822 1.6980728 1.7635041 1.7741162 1.7969852 1.9244472 1.9434628 1.9562226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.750 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.76000 0.98000 7969 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852582 -3.3825921 -3.3824364 -3.3797921 -3.3764853 -3.3758842 -2.0033484 -2.0032848 -2.0032349 -2.0031766 -2.0031298 -2.0030254 -2.0023389 -2.0022975 -2.0022426 -2.0021217 -1.4565865 -0.3961500 -0.3899336 -0.3800473 -0.2413364 -0.1976188 0.2467891 0.2784577 0.2922876 0.3150718 0.3259477 0.3540764 0.3800586 0.4338431 0.4433035 0.4705692 0.4748174 0.4995790 0.5651528 0.5719873 0.5729486 0.6672086 0.7486608 0.7764685 0.9127686 0.9962150 1.0006196 1.0132923 1.0293288 1.0480048 1.0987694 1.1184930 1.1411734 1.1607035 1.1880151 1.1942398 1.2243623 1.2527848 1.2730423 1.2903191 1.2928615 1.3140854 1.4684308 1.5053380 1.6088922 1.6164265 1.6198512 1.6627115 1.6989384 1.7570811 1.7655736 1.7826084 1.9191437 1.9441242 1.9500200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 813.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.52000 1.00000 7970 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3827206 -3.3826281 -3.3824072 -3.3823119 -3.3762160 -3.3761479 -2.0033232 -2.0032917 -2.0032079 -2.0031604 -2.0030496 -2.0030412 -2.0022942 -2.0022887 -2.0021838 -2.0021085 -1.4558932 -0.4358599 -0.3752241 -0.3505851 -0.2355696 -0.2033663 0.2109125 0.2540042 0.3299562 0.3303629 0.3320249 0.3383343 0.4192737 0.4299361 0.4375907 0.4424505 0.4508968 0.4698883 0.5736690 0.6204248 0.6571498 0.6803248 0.7031131 0.8087589 0.8838580 0.9002287 0.9083905 1.0015105 1.0477912 1.0484076 1.1117288 1.1289527 1.1522395 1.1599619 1.2030356 1.2085526 1.2237164 1.2678156 1.2934806 1.2984038 1.3182432 1.3737406 1.4221340 1.5569126 1.5578964 1.5846107 1.6075902 1.6181614 1.6710531 1.7633238 1.7769164 1.9045765 1.9073070 1.9936322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.446 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.54000 1.00000 7971 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3830251 -3.3826351 -3.3823985 -3.3820086 -3.3762496 -3.3761143 -2.0033222 -2.0032865 -2.0032067 -2.0031610 -2.0030465 -2.0030447 -2.0022925 -2.0022882 -2.0021858 -2.0021059 -1.4559334 -0.4349025 -0.3761299 -0.3509209 -0.2375614 -0.2007566 0.2116741 0.2515526 0.3293937 0.3311297 0.3328103 0.3387044 0.4145312 0.4323533 0.4389430 0.4444023 0.4506929 0.4718939 0.5777427 0.6187592 0.6554629 0.6837458 0.6955645 0.8088586 0.8824194 0.8853819 0.9127935 0.9938513 1.0480984 1.0575282 1.1213211 1.1362663 1.1484607 1.1736170 1.2065630 1.2227691 1.2231298 1.2656866 1.2930242 1.2991588 1.3207917 1.3631758 1.4117929 1.5298555 1.5423444 1.5756517 1.5946212 1.6376716 1.6700608 1.7726451 1.7942790 1.8979047 1.9219188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1669.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 742.022 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.56000 1.00000 7972 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833600 -3.3826048 -3.3824279 -3.3816740 -3.3762820 -3.3760818 -2.0033297 -2.0032748 -2.0032078 -2.0031524 -2.0030483 -2.0030420 -2.0022839 -2.0022776 -2.0021847 -2.0021095 -1.4559765 -0.4332912 -0.3772703 -0.3518150 -0.2390532 -0.1986981 0.2135088 0.2493255 0.3265644 0.3315602 0.3351676 0.3390944 0.4097043 0.4313909 0.4434413 0.4469824 0.4511936 0.4740495 0.5787059 0.6189023 0.6517355 0.6824160 0.6902609 0.8154923 0.8702809 0.8834189 0.9197212 0.9825590 1.0518395 1.0682208 1.1235600 1.1422150 1.1487293 1.1816244 1.2138386 1.2215823 1.2364945 1.2629551 1.2922735 1.3061181 1.3122397 1.3671269 1.3972252 1.5007935 1.5311858 1.5722019 1.5728006 1.6617110 1.6744677 1.7722802 1.8235351 1.8927724 1.9294359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.993 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.155 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.514 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.58000 1.00000 7973 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836833 -3.3825740 -3.3824576 -3.3813519 -3.3763136 -3.3760518 -2.0033286 -2.0032891 -2.0032168 -2.0031600 -2.0030515 -2.0030347 -2.0022877 -2.0022761 -2.0022241 -2.0021155 -1.4560214 -0.4310506 -0.3785961 -0.3532666 -0.2400833 -0.1972015 0.2165320 0.2474433 0.3238772 0.3310460 0.3375223 0.3391492 0.4050212 0.4299863 0.4466862 0.4499080 0.4536962 0.4763687 0.5760353 0.6205621 0.6451468 0.6786016 0.6875129 0.8276110 0.8585221 0.8865953 0.9246587 0.9719582 1.0577225 1.0797142 1.1223621 1.1363760 1.1627058 1.1826645 1.2189041 1.2228814 1.2444796 1.2592181 1.2876023 1.2985010 1.3207389 1.3806029 1.3840635 1.4735662 1.5242359 1.5529940 1.5717787 1.6669601 1.6933948 1.7785857 1.8475206 1.8913947 1.9262203 1.9949520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 999.816 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.60000 1.00000 7974 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839877 -3.3825443 -3.3824872 -3.3810503 -3.3763435 -3.3760218 -2.0033529 -2.0032821 -2.0032183 -2.0031638 -2.0030766 -2.0030213 -2.0023172 -2.0022895 -2.0022326 -2.0021190 -1.4560668 -0.4282179 -0.3800441 -0.3552697 -0.2407126 -0.1962379 0.2207868 0.2459820 0.3214616 0.3295103 0.3387563 0.3399080 0.4006043 0.4287245 0.4477873 0.4529776 0.4582843 0.4788611 0.5709462 0.6217345 0.6355871 0.6745851 0.6876526 0.8432356 0.8507714 0.8918138 0.9239990 0.9672729 1.0644749 1.0912851 1.1206093 1.1315628 1.1756962 1.1796702 1.2139531 1.2294048 1.2463884 1.2551313 1.2718390 1.2948183 1.3321274 1.3728481 1.4077922 1.4490519 1.5208829 1.5355198 1.5736879 1.6680080 1.7082628 1.7950789 1.8584110 1.8959100 1.9161784 1.9667088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.62000 1.00000 7975 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842697 -3.3825172 -3.3825159 -3.3807697 -3.3763712 -3.3759953 -2.0033561 -2.0032801 -2.0032582 -2.0031533 -2.0030667 -2.0030192 -2.0023203 -2.0022764 -2.0022314 -2.0021314 -1.4561115 -0.4248404 -0.3815428 -0.3578103 -0.2410153 -0.1957425 0.2262457 0.2449710 0.3193903 0.3269565 0.3379028 0.3422931 0.3965305 0.4277257 0.4481142 0.4560869 0.4631319 0.4815233 0.5650411 0.6204733 0.6240123 0.6711874 0.6908793 0.8465155 0.8604610 0.8991648 0.9177292 0.9702625 1.0711659 1.1012455 1.1196088 1.1281943 1.1747573 1.1864145 1.2063626 1.2289624 1.2421193 1.2537312 1.2581609 1.2939859 1.3231264 1.3873032 1.4303915 1.4349910 1.5198644 1.5212387 1.5780744 1.6685862 1.7152195 1.8203822 1.8553449 1.8857208 1.9246249 1.9320983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 838.674 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.630 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.64000 1.00000 7976 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845242 -3.3825400 -3.3824918 -3.3805174 -3.3763951 -3.3759701 -2.0033387 -2.0032676 -2.0032468 -2.0031390 -2.0030655 -2.0030179 -2.0023235 -2.0022733 -2.0022154 -2.0021140 -1.4561539 -0.4209810 -0.3830179 -0.3608618 -0.2410727 -0.1956247 0.2328144 0.2443918 0.3177273 0.3234388 0.3366199 0.3446186 0.3928634 0.4270737 0.4480975 0.4591014 0.4673791 0.4843384 0.5595878 0.6117416 0.6161874 0.6683570 0.6969124 0.8433948 0.8773508 0.9092602 0.9121443 0.9772035 1.0772218 1.1073487 1.1197687 1.1267416 1.1699203 1.1903180 1.1979625 1.2167719 1.2355333 1.2551571 1.2558890 1.2939788 1.3089260 1.3899949 1.4366388 1.4621383 1.5123939 1.5205716 1.5850193 1.6690591 1.7177048 1.8428000 1.8485964 1.8698400 1.8982325 1.9404401 1.9938086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.66000 1.00000 7977 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847483 -3.3825612 -3.3824713 -3.3802975 -3.3764175 -3.3759493 -2.0033416 -2.0032874 -2.0032477 -2.0031712 -2.0031002 -2.0030148 -2.0023099 -2.0023060 -2.0022329 -2.0021167 -1.4561928 -0.4167190 -0.3843994 -0.3643803 -0.2409655 -0.1957774 0.2403384 0.2441862 0.3165066 0.3189894 0.3349757 0.3468027 0.3896355 0.4268151 0.4476861 0.4618944 0.4706311 0.4872515 0.5555346 0.5997849 0.6094255 0.6659347 0.7050908 0.8376997 0.8917421 0.9133175 0.9232080 0.9851536 1.0818133 1.1077528 1.1207197 1.1253960 1.1657891 1.1735602 1.2003158 1.2013805 1.2301955 1.2570284 1.2586618 1.2935856 1.2975736 1.3742119 1.4646926 1.4788512 1.5174670 1.5231263 1.5933986 1.6692950 1.7169949 1.8234147 1.8544401 1.8567826 1.8883853 1.9508184 1.9803304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.687 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.68000 1.00000 7978 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849358 -3.3825793 -3.3824532 -3.3801129 -3.3764358 -3.3759314 -2.0033441 -2.0032860 -2.0032472 -2.0031726 -2.0031155 -2.0030253 -2.0023270 -2.0023250 -2.0022378 -2.0021238 -1.4562267 -0.4121574 -0.3856221 -0.3682924 -0.2407680 -0.1960890 0.2442632 0.2486181 0.3136621 0.3157540 0.3330898 0.3487715 0.3869138 0.4270054 0.4467795 0.4643582 0.4727818 0.4901773 0.5535259 0.5888817 0.6011735 0.6638746 0.7147967 0.8277696 0.9026601 0.9233688 0.9411260 0.9927678 1.0848221 1.1029470 1.1191217 1.1221346 1.1546414 1.1612743 1.1915992 1.2007593 1.2276269 1.2591411 1.2628488 1.2903529 1.2931739 1.3570257 1.4792538 1.4918297 1.5311288 1.5414033 1.6025895 1.6699619 1.7145381 1.8029672 1.8278374 1.8432400 1.9096778 1.9535349 1.9667083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.70000 1.00000 7979 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850860 -3.3825935 -3.3824386 -3.3799655 -3.3764503 -3.3759183 -2.0033506 -2.0032912 -2.0032367 -2.0031785 -2.0031138 -2.0030036 -2.0023115 -2.0023029 -2.0022379 -2.0021155 -1.4562545 -0.4074443 -0.3866317 -0.3724744 -0.2405444 -0.1964548 0.2445058 0.2574139 0.3074842 0.3154417 0.3311342 0.3504348 0.3847412 0.4276492 0.4453377 0.4664000 0.4739393 0.4929582 0.5538322 0.5795869 0.5923194 0.6621899 0.7255632 0.8150251 0.9107448 0.9405982 0.9615320 0.9993036 1.0857724 1.0913915 1.1053492 1.1198431 1.1476591 1.1531726 1.1901031 1.1979119 1.2276588 1.2598726 1.2672651 1.2880290 1.2926726 1.3413119 1.4760472 1.5063847 1.5519316 1.5695551 1.6117115 1.6709255 1.7103225 1.7851061 1.8030124 1.8265848 1.9228876 1.9483928 1.9573768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.72000 1.00000 7980 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851944 -3.3826038 -3.3824286 -3.3798588 -3.3764608 -3.3759080 -2.0033524 -2.0032920 -2.0032360 -2.0031789 -2.0031246 -2.0030210 -2.0023112 -2.0023108 -2.0022410 -2.0021208 -1.4562751 -0.4028351 -0.3873844 -0.3766917 -0.2403466 -0.1967850 0.2447952 0.2664650 0.3005029 0.3154781 0.3293453 0.3517030 0.3831584 0.4286565 0.4435275 0.4679258 0.4744198 0.4953530 0.5563445 0.5723974 0.5835678 0.6609330 0.7368842 0.8014553 0.9165474 0.9625538 0.9829820 1.0043539 1.0743191 1.0743868 1.0920132 1.1204271 1.1436985 1.1508144 1.1923849 1.1933498 1.2282368 1.2588748 1.2718508 1.2900880 1.2916147 1.3275273 1.4735257 1.5113262 1.5796032 1.5953047 1.6190614 1.6711874 1.7058029 1.7707439 1.7835209 1.8073800 1.9236616 1.9419960 1.9507285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.74000 1.00000 7981 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852600 -3.3826100 -3.3824222 -3.3797940 -3.3764671 -3.3759017 -2.0033512 -2.0032913 -2.0032350 -2.0031786 -2.0031257 -2.0030196 -2.0023104 -2.0023103 -2.0022414 -2.0021209 -1.4562878 -0.3989121 -0.3878488 -0.3803742 -0.2402125 -0.1970112 0.2450202 0.2754908 0.2928089 0.3156756 0.3280373 0.3525014 0.3821965 0.4297250 0.4418449 0.4688704 0.4745611 0.4970187 0.5606001 0.5678025 0.5755698 0.6601544 0.7475720 0.7891465 0.9201175 0.9868711 1.0040311 1.0081108 1.0475492 1.0551584 1.0912738 1.1233262 1.1352455 1.1556008 1.1888660 1.1946004 1.2290191 1.2573582 1.2755528 1.2904258 1.2952215 1.3161749 1.4721174 1.5131903 1.6038844 1.6146509 1.6225644 1.6696282 1.7032881 1.7614647 1.7703834 1.7904458 1.9190640 1.9394974 1.9448453 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.482 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.24000 0.76000 1.00000 7982 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852827 -3.3826119 -3.3824203 -3.3797715 -3.3764682 -3.3758997 -2.0033448 -2.0032917 -2.0032288 -2.0031773 -2.0031229 -2.0029922 -2.0023433 -2.0022995 -2.0022403 -2.0021156 -1.4562920 -0.3971460 -0.3880056 -0.3820594 -0.2401651 -0.1970914 0.2451046 0.2832448 0.2855136 0.3157850 0.3275492 0.3527748 0.3818768 0.4302297 0.4411081 0.4691932 0.4746053 0.4976209 0.5643116 0.5662158 0.5706082 0.6598929 0.7531181 0.7830244 0.9213329 1.0018335 1.0157513 1.0174338 1.0249993 1.0422869 1.0913533 1.1277698 1.1290026 1.1577384 1.1868886 1.1954863 1.2296845 1.2565106 1.2771358 1.2899332 1.2995417 1.3099604 1.4716779 1.5136504 1.6180399 1.6192692 1.6223870 1.6680768 1.7029304 1.7582265 1.7655240 1.7832871 1.9167112 1.9407699 1.9411013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 791.890 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.56000 7983 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849966 -3.3849966 -3.3799915 -3.3799915 -3.3767337 -3.3756557 -2.0032716 -2.0032551 -2.0032551 -2.0031484 -2.0031217 -2.0031217 -2.0023278 -2.0022710 -2.0022259 -2.0021961 -1.4607850 -0.4139488 -0.3577234 -0.3577234 -0.2843461 -0.1987596 0.2191577 0.2855898 0.3063168 0.3063168 0.3516703 0.3830988 0.3830988 0.4520705 0.4686473 0.4968970 0.5256456 0.5256456 0.5407233 0.6052039 0.6356025 0.7121484 0.7121484 0.7999446 0.8865235 0.9068870 0.9749847 0.9749847 0.9770458 0.9780543 1.0480660 1.0806451 1.0806451 1.1681600 1.1846714 1.1889002 1.1889002 1.2465944 1.2640364 1.2640364 1.3392223 1.3815965 1.4852912 1.4852912 1.5557955 1.5907741 1.6043763 1.6188630 1.6188630 1.7219359 1.7588531 1.8345365 1.8345365 1.8916427 1.9179510 1.9179510 1.9735957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.58000 7984 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849919 -3.3849915 -3.3799964 -3.3799959 -3.3767325 -3.3756566 -2.0032571 -2.0032563 -2.0032150 -2.0031359 -2.0031205 -2.0031205 -2.0022879 -2.0022505 -2.0022235 -2.0021651 -1.4607652 -0.4143430 -0.3581879 -0.3576945 -0.2822311 -0.2001947 0.2206795 0.2846737 0.3061021 0.3062021 0.3518252 0.3827721 0.3831814 0.4518663 0.4699264 0.4967744 0.5249045 0.5253260 0.5420012 0.6005371 0.6365798 0.7109827 0.7113098 0.8007665 0.8882577 0.9077165 0.9681630 0.9775963 0.9805558 0.9843051 1.0455883 1.0780148 1.0787081 1.1685009 1.1837795 1.1899020 1.1902093 1.2481725 1.2651793 1.2652207 1.3401550 1.3816504 1.4866614 1.4877188 1.5558874 1.5935051 1.6051724 1.6214968 1.6231842 1.7276470 1.7570815 1.8254184 1.8275907 1.8858355 1.9107584 1.9117231 1.9741503 1.9985159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.60000 7985 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3849767 -3.3800119 -3.3800105 -3.3767295 -3.3756623 -2.0032616 -2.0032560 -2.0031994 -2.0031306 -2.0031294 -2.0031161 -2.0022671 -2.0022420 -2.0022297 -2.0021801 -1.4607075 -0.4144645 -0.3595392 -0.3576110 -0.2795521 -0.2015770 0.2226104 0.2833323 0.3059546 0.3063873 0.3522716 0.3813148 0.3829426 0.4517983 0.4714063 0.4963624 0.5224003 0.5234860 0.5451834 0.5961734 0.6379735 0.7090386 0.7103332 0.8033910 0.8921796 0.9046003 0.9595789 0.9768798 0.9875310 0.9914241 1.0450436 1.0765334 1.0792043 1.1689275 1.1816958 1.1907654 1.1914396 1.2495177 1.2664142 1.2664613 1.3409564 1.3828714 1.4819325 1.4856969 1.5554966 1.6003482 1.6061850 1.6246931 1.6313388 1.7338382 1.7577207 1.8143390 1.8211863 1.8809645 1.9029453 1.9063562 1.9801432 1.9971414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 898.747 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.60000 7986 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849992 -3.3849750 -3.3800130 -3.3799892 -3.3767314 -3.3756588 -2.0032598 -2.0032556 -2.0032205 -2.0031274 -2.0031254 -2.0031078 -2.0022725 -2.0022403 -2.0022069 -2.0021721 -1.4607454 -0.4147190 -0.3583718 -0.3579348 -0.2801236 -0.2016440 0.2221868 0.2837438 0.3059568 0.3060455 0.3519757 0.3824018 0.3832855 0.4516661 0.4712575 0.4966399 0.5237231 0.5255906 0.5430952 0.5959738 0.6375695 0.7098743 0.7104432 0.8015295 0.8900592 0.9084510 0.9668816 0.9763898 0.9814433 0.9910724 1.0431390 1.0759485 1.0766655 1.1687658 1.1832801 1.1898726 1.1913760 1.2495745 1.2654438 1.2670121 1.3403112 1.3826768 1.4831962 1.4954378 1.5557994 1.5942068 1.6061490 1.6226615 1.6287600 1.7333761 1.7559387 1.8164495 1.8211994 1.8802065 1.9019976 1.9072758 1.9741495 1.9942288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1188.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.154 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.94000 0.62000 7987 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849538 -3.3849516 -3.3800385 -3.3800343 -3.3767231 -3.3756672 -2.0032555 -2.0032370 -2.0032078 -2.0031292 -2.0031268 -2.0030828 -2.0022605 -2.0022306 -2.0022274 -2.0021614 -1.4606129 -0.4143076 -0.3616851 -0.3574734 -0.2764403 -0.2028555 0.2248931 0.2815612 0.3058987 0.3069059 0.3530077 0.3787657 0.3823830 0.4518603 0.4730538 0.4956615 0.5190914 0.5203930 0.5492943 0.5920505 0.6398791 0.7065572 0.7092983 0.8074429 0.8938529 0.9032562 0.9505196 0.9717633 0.9962649 0.9978813 1.0476095 1.0769339 1.0822625 1.1698041 1.1793178 1.1926830 1.1929267 1.2501644 1.2675231 1.2676109 1.3422227 1.3849855 1.4737311 1.4801092 1.5533585 1.6056182 1.6104547 1.6288904 1.6425453 1.7359764 1.7633618 1.8058552 1.8163107 1.8776256 1.8956303 1.9019443 1.9886098 1.9993237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.020 446.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.62000 7988 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849479 -3.3800396 -3.3799923 -3.3767276 -3.3756633 -2.0032618 -2.0032404 -2.0032123 -2.0031298 -2.0031225 -2.0031011 -2.0022710 -2.0022410 -2.0022253 -2.0021704 -1.4606878 -0.4148185 -0.3596045 -0.3579477 -0.2774833 -0.2030188 0.2240892 0.2823865 0.3058440 0.3062564 0.3524173 0.3809282 0.3830432 0.4516331 0.4727770 0.4962274 0.5210910 0.5241784 0.5459085 0.5917768 0.6389785 0.7078531 0.7096123 0.8040283 0.8941731 0.9052212 0.9597713 0.9761738 0.9843465 0.9995144 1.0424460 1.0752543 1.0774582 1.1693393 1.1820606 1.1905131 1.1926610 1.2508494 1.2659781 1.2685589 1.3406180 1.3847277 1.4756729 1.4977046 1.5551652 1.5965927 1.6084957 1.6247993 1.6381822 1.7394205 1.7577134 1.8062586 1.8155561 1.8759413 1.8931781 1.9038738 1.9793597 1.9927038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.534 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.64000 7989 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849230 -3.3849168 -3.3800750 -3.3800680 -3.3767156 -3.3756746 -2.0032762 -2.0032511 -2.0032051 -2.0031397 -2.0031310 -2.0030913 -2.0023069 -2.0022502 -2.0022295 -2.0021698 -1.4604827 -0.4138715 -0.3645119 -0.3572848 -0.2730415 -0.2039799 0.2274607 0.2793962 0.3059389 0.3077447 0.3540182 0.3751893 0.3814869 0.4519388 0.4747799 0.4946915 0.5154303 0.5164698 0.5538476 0.5880870 0.6422533 0.7039002 0.7082723 0.8124769 0.8872983 0.9104507 0.9412866 0.9636520 0.9978102 1.0095488 1.0537044 1.0802550 1.0872475 1.1710782 1.1762597 1.1936462 1.1941572 1.2505966 1.2676305 1.2684654 1.3440745 1.3875132 1.4636056 1.4721563 1.5493681 1.6026791 1.6220028 1.6319846 1.6558541 1.7303269 1.7749751 1.8044251 1.8136400 1.8756964 1.8891587 1.8987846 1.9946792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.230 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.64000 7990 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849838 -3.3849112 -3.3800767 -3.3800054 -3.3767223 -3.3756682 -2.0032586 -2.0032474 -2.0031871 -2.0031306 -2.0031234 -2.0030968 -2.0022751 -2.0022458 -2.0022261 -2.0021693 -1.4605932 -0.4146371 -0.3617115 -0.3578206 -0.2744379 -0.2042670 0.2263310 0.2806090 0.3058022 0.3068209 0.3531420 0.3783735 0.3824505 0.4517267 0.4744387 0.4955382 0.5177465 0.5213161 0.5497316 0.5878717 0.6408903 0.7052341 0.7088024 0.8079077 0.8957279 0.9041737 0.9506571 0.9707886 0.9915436 1.0065907 1.0449468 1.0764567 1.0812980 1.1703501 1.1801685 1.1916088 1.1935953 1.2516688 1.2663219 1.2699497 1.3415381 1.3873861 1.4660872 1.4944629 1.5527233 1.6001000 1.6110310 1.6285561 1.6497884 1.7401740 1.7652348 1.7993096 1.8116791 1.8732210 1.8851807 1.9009785 1.9870246 1.9949134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.96000 0.64000 7991 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850059 -3.3849090 -3.3800794 -3.3799835 -3.3767246 -3.3756679 -2.0032683 -2.0032521 -2.0032031 -2.0031400 -2.0031200 -2.0031059 -2.0022917 -2.0022625 -2.0022477 -2.0021739 -1.4606302 -0.4148941 -0.3601859 -0.3585705 -0.2749225 -0.2043639 0.2259498 0.2810306 0.3058705 0.3063761 0.3528390 0.3794400 0.3827942 0.4516325 0.4742982 0.4958133 0.5184432 0.5235435 0.5478323 0.5878132 0.6403392 0.7057192 0.7090757 0.8062425 0.8988118 0.9019640 0.9562535 0.9757800 0.9819228 1.0090767 1.0406577 1.0768706 1.0777052 1.1698248 1.1815696 1.1902112 1.1933010 1.2518566 1.2653645 1.2703068 1.3405331 1.3873612 1.4657316 1.5065511 1.5535669 1.5925619 1.6113096 1.6246502 1.6489142 1.7462555 1.7597556 1.7972056 1.8113756 1.8722178 1.8827249 1.9027112 1.9833080 1.9904869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.697 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.66000 7992 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848816 -3.3848721 -3.3801217 -3.3801111 -3.3767062 -3.3756836 -2.0032903 -2.0032528 -2.0032076 -2.0031745 -2.0031301 -2.0030934 -2.0023103 -2.0022526 -2.0022416 -2.0021717 -1.4603189 -0.4131580 -0.3679039 -0.3570474 -0.2695011 -0.2049000 0.2302357 0.2769059 0.3060864 0.3088760 0.3553075 0.3707065 0.3802718 0.4519414 0.4764190 0.4934460 0.5116085 0.5122488 0.5586423 0.5842869 0.6449020 0.7014861 0.7073142 0.8180270 0.8788218 0.9190072 0.9320925 0.9551883 0.9957549 1.0218962 1.0627241 1.0868248 1.0938922 1.1727537 1.1729683 1.1943853 1.1950901 1.2506638 1.2669878 1.2696765 1.3465870 1.3902755 1.4529165 1.4628624 1.5440130 1.5977838 1.6321409 1.6332932 1.6706570 1.7199081 1.7892033 1.8110302 1.8143610 1.8760103 1.8846667 1.8970457 1.9988391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.848 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.66000 7993 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849630 -3.3848667 -3.3801241 -3.3800292 -3.3767150 -3.3756773 -2.0032723 -2.0032530 -2.0031964 -2.0031575 -2.0031246 -2.0031047 -2.0022870 -2.0022634 -2.0022576 -2.0021739 -1.4604631 -0.4141737 -0.3645090 -0.3576324 -0.2711301 -0.2053373 0.2288419 0.2784449 0.3058538 0.3077044 0.3541438 0.3748009 0.3815263 0.4518281 0.4761394 0.4945632 0.5140255 0.5175831 0.5540764 0.5841716 0.6432454 0.7024200 0.7080207 0.8127208 0.8888498 0.9118157 0.9412388 0.9621281 0.9972029 1.0132446 1.0512943 1.0805157 1.0872951 1.1716268 1.1769136 1.1927829 1.1940824 1.2517884 1.2659543 1.2706989 1.3431662 1.3902894 1.4554726 1.4874219 1.5481365 1.5994522 1.6163495 1.6328409 1.6625535 1.7328543 1.7780404 1.7992098 1.8110159 1.8717739 1.8782231 1.8988768 1.9919550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.66000 7994 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850055 -3.3848617 -3.3801278 -3.3799848 -3.3767191 -3.3756730 -2.0032690 -2.0032569 -2.0031956 -2.0031433 -2.0031198 -2.0031005 -2.0022852 -2.0022604 -2.0022433 -2.0021701 -1.4605357 -0.4146868 -0.3619596 -0.3587224 -0.2719915 -0.2055588 0.2281391 0.2792755 0.3058909 0.3069151 0.3535513 0.3769102 0.3821793 0.4517650 0.4759169 0.4951349 0.5151906 0.5213203 0.5507860 0.5841975 0.6421300 0.7029460 0.7086889 0.8096864 0.8959038 0.9061001 0.9481182 0.9712165 0.9864483 1.0162382 1.0417034 1.0788387 1.0829846 1.1710660 1.1804658 1.1909588 1.1937464 1.2525579 1.2650069 1.2717183 1.3411814 1.3904409 1.4548996 1.5089913 1.5504771 1.5919309 1.6119002 1.6268282 1.6611171 1.7473791 1.7664577 1.7927293 1.8094649 1.8701296 1.8734562 1.9026109 1.9888783 1.9926595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.68000 7995 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848311 -3.3848165 -3.3801789 -3.3801644 -3.3766944 -3.3756944 -2.0033051 -2.0032527 -2.0032203 -2.0031827 -2.0031287 -2.0030929 -2.0023134 -2.0022801 -2.0022525 -2.0021707 -1.4601240 -0.4121727 -0.3717499 -0.3567651 -0.2659564 -0.2055679 0.2331252 0.2741549 0.3063511 0.3102585 0.3568526 0.3654681 0.3787474 0.4517761 0.4776917 0.4919181 0.5077020 0.5083120 0.5635580 0.5807304 0.6474914 0.6997407 0.7064766 0.8235729 0.8703227 0.9216703 0.9230916 0.9532952 0.9906277 1.0347528 1.0736474 1.0959007 1.1019365 1.1687824 1.1751254 1.1947469 1.1955966 1.2506999 1.2659443 1.2703710 1.3496344 1.3929707 1.4421910 1.4530088 1.5375447 1.5913601 1.6272492 1.6428433 1.6862218 1.7097356 1.8015497 1.8192554 1.8249731 1.8796114 1.8832600 1.8966124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.68000 7996 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849318 -3.3848122 -3.3801807 -3.3800625 -3.3767054 -3.3756863 -2.0032933 -2.0032570 -2.0032077 -2.0031796 -2.0031259 -2.0030918 -2.0023106 -2.0022746 -2.0022553 -2.0021748 -1.4602994 -0.4134304 -0.3678768 -0.3573921 -0.2677043 -0.2061774 0.2315500 0.2759690 0.3060129 0.3088802 0.3554187 0.3703219 0.3802797 0.4518686 0.4776894 0.4933219 0.5101494 0.5135536 0.5587038 0.5806763 0.6458390 0.6998618 0.7073081 0.8179998 0.8804880 0.9195652 0.9327785 0.9531964 0.9971493 1.0225747 1.0607329 1.0875685 1.0951129 1.1735030 1.1737303 1.1940074 1.1945348 1.2516931 1.2655173 1.2710761 1.3456171 1.3933426 1.4448214 1.4782415 1.5421089 1.5950200 1.6210419 1.6377467 1.6760148 1.7220193 1.7911325 1.8058301 1.8157486 1.8730179 1.8742462 1.8980776 1.9958852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 637.911 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.04000 0.92000 0.68000 7997 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849966 -3.3848052 -3.3801859 -3.3799971 -3.3767120 -3.3756802 -2.0032745 -2.0032584 -2.0032060 -2.0031630 -2.0031295 -2.0031102 -2.0022930 -2.0022682 -2.0022643 -2.0021764 -1.4604058 -0.4141958 -0.3646282 -0.3586038 -0.2688285 -0.2065502 0.2305911 0.2771617 0.3059634 0.3078077 0.3545370 0.3733908 0.3812223 0.4519258 0.4775059 0.4941754 0.5115967 0.5180197 0.5544525 0.5808361 0.6442698 0.7000292 0.7083584 0.8138989 0.8887436 0.9147539 0.9388798 0.9623424 0.9943223 1.0191381 1.0476881 1.0833204 1.0907301 1.1726646 1.1780903 1.1917946 1.1938147 1.2527724 1.2638817 1.2728367 1.3426613 1.3936247 1.4437780 1.5053274 1.5450214 1.5932108 1.6109792 1.6311407 1.6733052 1.7392583 1.7768040 1.7967382 1.8113835 1.8656605 1.8701277 1.9029673 1.9910202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.327 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.68000 7998 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850172 -3.3848030 -3.3801876 -3.3799744 -3.3767144 -3.3756780 -2.0032706 -2.0032635 -2.0031884 -2.0031608 -2.0031367 -2.0030929 -2.0022839 -2.0022715 -2.0022415 -2.0021704 -1.4604414 -0.4144528 -0.3629191 -0.3596172 -0.2692169 -0.2066753 0.2302706 0.2775830 0.3060395 0.3073389 0.3542403 0.3744421 0.3815366 0.4519450 0.4774144 0.4944729 0.5120996 0.5198654 0.5526532 0.5809281 0.6436488 0.7000797 0.7088353 0.8124292 0.8921778 0.9122359 0.9406366 0.9742475 0.9821771 1.0248353 1.0393780 1.0820151 1.0893056 1.1725277 1.1805540 1.1907246 1.1936075 1.2533142 1.2637332 1.2732880 1.3416096 1.3937934 1.4434897 1.5187409 1.5461502 1.5858514 1.6121995 1.6258333 1.6733891 1.7537186 1.7638995 1.7939028 1.8096966 1.8634139 1.8689536 1.9051733 1.9901437 1.9965609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.70000 7999 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847713 -3.3847526 -3.3802445 -3.3802256 -3.3766803 -3.3757067 -2.0033044 -2.0032517 -2.0032078 -2.0031866 -2.0031274 -2.0030878 -2.0023104 -2.0022819 -2.0022527 -2.0021698 -1.4599010 -0.4109258 -0.3759456 -0.3564414 -0.2625332 -0.2059376 0.2360221 0.2712038 0.3067397 0.3118518 0.3586639 0.3596562 0.3769350 0.4513665 0.4782355 0.4901407 0.5037445 0.5052121 0.5685107 0.5775798 0.6496177 0.6990256 0.7057939 0.8283864 0.8628199 0.9138582 0.9144634 0.9629183 0.9833132 1.0479876 1.0855091 1.1068891 1.1113465 1.1650441 1.1778270 1.1948247 1.1960495 1.2505996 1.2641609 1.2716942 1.3529518 1.3954374 1.4319797 1.4435284 1.5301230 1.5836480 1.6169370 1.6497879 1.7032421 1.7033459 1.8090857 1.8286588 1.8444517 1.8820966 1.8911009 1.8982835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.70000 8000 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848911 -3.3847485 -3.3802463 -3.3801055 -3.3766932 -3.3756972 -2.0033041 -2.0032551 -2.0032072 -2.0031836 -2.0031233 -2.0030934 -2.0023134 -2.0022759 -2.0022627 -2.0021703 -1.4601046 -0.4124130 -0.3717042 -0.3571053 -0.2642978 -0.2067383 0.2343612 0.2732451 0.3062878 0.3103011 0.3569596 0.3650929 0.3787280 0.4517381 0.4787743 0.4918108 0.5063517 0.5097088 0.5634494 0.5774768 0.6483147 0.6980051 0.7067039 0.8232055 0.8722102 0.9174006 0.9276964 0.9517530 0.9925251 1.0342778 1.0719554 1.0968771 1.1044210 1.1700377 1.1760757 1.1944462 1.1953885 1.2515792 1.2642249 1.2719492 1.3486875 1.3961967 1.4345462 1.4680989 1.5348342 1.5887374 1.6190998 1.6440406 1.6891748 1.7134416 1.8002623 1.8153460 1.8291011 1.8730782 1.8789634 1.8987227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 712.675 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.70000 8001 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849772 -3.3847399 -3.3802536 -3.3800186 -3.3767023 -3.3756893 -2.0032879 -2.0032611 -2.0032079 -2.0031805 -2.0031322 -2.0031089 -2.0022941 -2.0022776 -2.0022639 -2.0021732 -1.4602423 -0.4134237 -0.3679183 -0.3583819 -0.2655744 -0.2072856 0.2332313 0.2747550 0.3061268 0.3089933 0.3557905 0.3689783 0.3799438 0.4520116 0.4788448 0.4929530 0.5078768 0.5143040 0.5585320 0.5777293 0.6465109 0.6974810 0.7080627 0.8183467 0.8812435 0.9197560 0.9339654 0.9524941 0.9993997 1.0217376 1.0573927 1.0902538 1.1003976 1.1748227 1.1750140 1.1929075 1.1939988 1.2526610 1.2627890 1.2731066 1.3449396 1.3966810 1.4332168 1.4975057 1.5378175 1.5916469 1.6111685 1.6365588 1.6848302 1.7285523 1.7846081 1.8078745 1.8184810 1.8618627 1.8728578 1.9040431 1.9941881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.70000 8002 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850202 -3.3847351 -3.3802574 -3.3799742 -3.3767069 -3.3756852 -2.0032824 -2.0032678 -2.0031980 -2.0031708 -2.0031475 -2.0031050 -2.0022937 -2.0022927 -2.0022580 -2.0021739 -1.4603117 -0.4139347 -0.3650722 -0.3599331 -0.2662457 -0.2075627 0.2326616 0.2755670 0.3061898 0.3081442 0.3551929 0.3710183 0.3805449 0.4521607 0.4787818 0.4935369 0.5086922 0.5172724 0.5553139 0.5779578 0.6453152 0.6972338 0.7090476 0.8156105 0.8867682 0.9204396 0.9316289 0.9677314 0.9884275 1.0270811 1.0431694 1.0867944 1.0985225 1.1744162 1.1790214 1.1909920 1.1932660 1.2537265 1.2616933 1.2741823 1.3428541 1.3970157 1.4324106 1.5209919 1.5391752 1.5845963 1.6098790 1.6277512 1.6848795 1.7470079 1.7677057 1.8036459 1.8128236 1.8564178 1.8699172 1.9078903 1.9911385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.72000 8003 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847035 -3.3846801 -3.3803194 -3.3802957 -3.3766643 -3.3757214 -2.0033104 -2.0032526 -2.0032026 -2.0031915 -2.0031261 -2.0030868 -2.0023128 -2.0022846 -2.0022526 -2.0021685 -1.4596533 -0.4094324 -0.3803948 -0.3560817 -0.2593419 -0.2059713 0.2388018 0.2681061 0.3072539 0.3136102 0.3535004 0.3607198 0.3748595 0.4506650 0.4777608 0.4881031 0.4997419 0.5032817 0.5734195 0.5750529 0.6509390 0.6994866 0.7053015 0.8312176 0.8577963 0.9018764 0.9063106 0.9745815 0.9780007 1.0611490 1.0977798 1.1188758 1.1220779 1.1615314 1.1805577 1.1944762 1.1962099 1.2502330 1.2618334 1.2731207 1.3561354 1.3968820 1.4224307 1.4355095 1.5217790 1.5737538 1.6032129 1.6538841 1.7008823 1.7216379 1.8128016 1.8417322 1.8657334 1.8858599 1.9023240 1.9061480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 862.893 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.72000 8004 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848411 -3.3846755 -3.3803207 -3.3801578 -3.3766792 -3.3757094 -2.0033070 -2.0032535 -2.0031997 -2.0031879 -2.0031219 -2.0030903 -2.0023134 -2.0022778 -2.0022636 -2.0021693 -1.4598817 -0.4111320 -0.3758876 -0.3567767 -0.2610360 -0.2069747 0.2371683 0.2703369 0.3066867 0.3119275 0.3586896 0.3593611 0.3768884 0.4513565 0.4790125 0.4900413 0.5027514 0.5065378 0.5681144 0.5748333 0.6502557 0.6972191 0.7062551 0.8276406 0.8649267 0.9080066 0.9193239 0.9620556 0.9856897 1.0471705 1.0839616 1.1075959 1.1151207 1.1662207 1.1787516 1.1941545 1.1962795 1.2511657 1.2625421 1.2729362 1.3520526 1.3982569 1.4255086 1.4576887 1.5264765 1.5811998 1.6101225 1.6499283 1.6972875 1.7147546 1.8065312 1.8244000 1.8495178 1.8750814 1.8901597 1.9014230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2069.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 769.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.215 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.72000 8005 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849481 -3.3846648 -3.3803303 -3.3800507 -3.3766911 -3.3756996 -2.0033070 -2.0032647 -2.0032129 -2.0031887 -2.0031532 -2.0031073 -2.0023198 -2.0022960 -2.0022806 -2.0021804 -1.4600477 -0.4123771 -0.3716891 -0.3580960 -0.2623636 -0.2077160 0.2359678 0.2721191 0.3064023 0.3104239 0.3572946 0.3638198 0.3783638 0.4519184 0.4795869 0.4914615 0.5042637 0.5107466 0.5627475 0.5750225 0.6484728 0.6957899 0.7078107 0.8224103 0.8741669 0.9126288 0.9350072 0.9497008 0.9975639 1.0298453 1.0686804 1.0990657 1.1113919 1.1712787 1.1773212 1.1925863 1.1949556 1.2521985 1.2611503 1.2737503 1.3477567 1.3989332 1.4238750 1.4873838 1.5294245 1.5865703 1.6097011 1.6427286 1.6933160 1.7219638 1.7913988 1.8151990 1.8345829 1.8630209 1.8801005 1.9060407 1.9985627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 802.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.72000 8006 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850127 -3.3846583 -3.3803359 -3.3799847 -3.3766976 -3.3756941 -2.0032891 -2.0032677 -2.0032132 -2.0031829 -2.0031530 -2.0031076 -2.0022966 -2.0022875 -2.0022698 -2.0021712 -1.4601484 -0.4131356 -0.3681221 -0.3598679 -0.2632132 -0.2081690 0.2352385 0.2732866 0.3063842 0.3092728 0.3564122 0.3667233 0.3792366 0.4523031 0.4797618 0.4923357 0.5051655 0.5141611 0.5585399 0.5752921 0.6468244 0.6950089 0.7092239 0.8185986 0.8812173 0.9176131 0.9349188 0.9576365 0.9975549 1.0240571 1.0528768 1.0937146 1.1095066 1.1759683 1.1768674 1.1915499 1.1933957 1.2535840 1.2598133 1.2748483 1.3448228 1.3994992 1.4226635 1.5151505 1.5313001 1.5853670 1.6070642 1.6321469 1.6950487 1.7363043 1.7733943 1.8127811 1.8223437 1.8550534 1.8742794 1.9111797 1.9936248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 678.330 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.72000 8007 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850351 -3.3846562 -3.3803373 -3.3799619 -3.3766994 -3.3756922 -2.0032864 -2.0032698 -2.0031934 -2.0031737 -2.0031564 -2.0030982 -2.0022952 -2.0022909 -2.0022490 -2.0021703 -1.4601822 -0.4133904 -0.3663246 -0.3610550 -0.2635057 -0.2083213 0.2349931 0.2736929 0.3064475 0.3088014 0.3561139 0.3677289 0.3795198 0.4524401 0.4797874 0.4926419 0.5054807 0.5155172 0.5568878 0.5754119 0.6461752 0.6947638 0.7097842 0.8172391 0.8838464 0.9213883 0.9294526 0.9731394 0.9835031 1.0357196 1.0383718 1.0918074 1.1089708 1.1764805 1.1786846 1.1907863 1.1927835 1.2544005 1.2593169 1.2754856 1.3437975 1.3997506 1.4222743 1.5295474 1.5318596 1.5791393 1.6089057 1.6260694 1.6960422 1.7507429 1.7590054 1.8135565 1.8159758 1.8528504 1.8722194 1.9133329 1.9919295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 868.228 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.74000 8008 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846274 -3.3845988 -3.3804033 -3.3803734 -3.3766461 -3.3757378 -2.0033073 -2.0032524 -2.0032016 -2.0031799 -2.0031155 -2.0030820 -2.0023147 -2.0022863 -2.0022484 -2.0021665 -1.4593847 -0.4077160 -0.3850044 -0.3556909 -0.2564716 -0.2056445 0.2413246 0.2648998 0.3079010 0.3155017 0.3472769 0.3630058 0.3725600 0.4496571 0.4763192 0.4858211 0.4957054 0.5023876 0.5734004 0.5782179 0.6513334 0.7009060 0.7050254 0.8307455 0.8568804 0.8892662 0.8987357 0.9650129 0.9951933 1.0732222 1.1107393 1.1313562 1.1338561 1.1586587 1.1833701 1.1937385 1.1964558 1.2493871 1.2595324 1.2748050 1.3586655 1.3962518 1.4137936 1.4307056 1.5127300 1.5596174 1.5905029 1.6557770 1.7013296 1.7414841 1.8146600 1.8568292 1.8814053 1.8976930 1.9097463 1.9250691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.74000 8009 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847810 -3.3845949 -3.3804043 -3.3802193 -3.3766632 -3.3757237 -2.0033071 -2.0032557 -2.0031974 -2.0031924 -2.0031242 -2.0030903 -2.0023155 -2.0022913 -2.0022632 -2.0021676 -1.4596341 -0.4096025 -0.3803310 -0.3564114 -0.2580273 -0.2068513 0.2398458 0.2672980 0.3072126 0.3137172 0.3531361 0.3608164 0.3747872 0.4506705 0.4781732 0.4880110 0.4991282 0.5045532 0.5711847 0.5743973 0.6513314 0.6976076 0.7060291 0.8302811 0.8598153 0.8970505 0.9098084 0.9718426 0.9826250 1.0604779 1.0962407 1.1191253 1.1268899 1.1624507 1.1814695 1.1934168 1.1970163 1.2502683 1.2604103 1.2740304 1.3552825 1.3981480 1.4189732 1.4478830 1.5171582 1.5719005 1.5970867 1.6538241 1.6982892 1.7284640 1.8098285 1.8360678 1.8706340 1.8811721 1.9026559 1.9099935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 898.468 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.645 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.74000 8010 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849095 -3.3845818 -3.3804152 -3.3800917 -3.3766772 -3.3757123 -2.0033133 -2.0032654 -2.0032063 -2.0031931 -2.0031518 -2.0030944 -2.0023173 -2.0022970 -2.0022738 -2.0021766 -1.4598250 -0.4110659 -0.3758292 -0.3577596 -0.2593185 -0.2077982 0.2386930 0.2693163 0.3067936 0.3120555 0.3579611 0.3591940 0.3765044 0.4515607 0.4793655 0.4897176 0.5008956 0.5078563 0.5665616 0.5732692 0.6497480 0.6952867 0.7076559 0.8253913 0.8682253 0.9023023 0.9263603 0.9608683 0.9919703 1.0418495 1.0805241 1.1092831 1.1234331 1.1672847 1.1800042 1.1920366 1.1963476 1.2513603 1.2597754 1.2744991 1.3507703 1.3988573 1.4178164 1.4762306 1.5201861 1.5798314 1.6034529 1.6490677 1.6953473 1.7257442 1.7987982 1.8187798 1.8561428 1.8680109 1.8934280 1.9096437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.593 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.74000 8011 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849953 -3.3845725 -3.3804226 -3.3800048 -3.3766859 -3.3757043 -2.0033033 -2.0032651 -2.0032112 -2.0031885 -2.0031538 -2.0031098 -2.0023181 -2.0022985 -2.0022830 -2.0021822 -1.4599542 -0.4120623 -0.3717539 -0.3596381 -0.2602483 -0.2084468 0.2379098 0.2707993 0.3066639 0.3106623 0.3578699 0.3616983 0.3776373 0.4522591 0.4799966 0.4908844 0.5017476 0.5111744 0.5619629 0.5731374 0.6477771 0.6939213 0.7093351 0.8207137 0.8763496 0.9072447 0.9439373 0.9503152 1.0024998 1.0247109 1.0640331 1.1023740 1.1214470 1.1724414 1.1792687 1.1911002 1.1946194 1.2528556 1.2582876 1.2754833 1.3471971 1.3992184 1.4165332 1.5036242 1.5240060 1.5832216 1.6051310 1.6379139 1.7004924 1.7307486 1.7797925 1.8125512 1.8417257 1.8600779 1.8835423 1.9150895 1.9977020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 981.414 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.90000 0.74000 8012 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850395 -3.3845681 -3.3804261 -3.3799601 -3.3766899 -3.3757004 -2.0032923 -2.0032635 -2.0032023 -2.0031785 -2.0031611 -2.0030949 -2.0022960 -2.0022912 -2.0022518 -2.0021696 -1.4600193 -0.4125665 -0.3687299 -0.3615335 -0.2607360 -0.2087756 0.2375135 0.2715888 0.3067198 0.3097925 0.3572895 0.3635920 0.3781830 0.4526509 0.4802410 0.4914879 0.5021411 0.5132634 0.5591221 0.5731960 0.6464936 0.6933079 0.7103840 0.8180899 0.8811011 0.9110866 0.9402331 0.9664877 0.9909160 1.0308717 1.0471469 1.0986796 1.1206310 1.1763410 1.1791813 1.1908990 1.1927185 1.2544625 1.2568756 1.2761788 1.3452903 1.3995493 1.4158534 1.5166926 1.5353254 1.5786492 1.6066855 1.6277191 1.7054220 1.7422236 1.7620045 1.8108962 1.8319037 1.8570367 1.8777750 1.9190346 1.9939677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.76000 8013 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845425 -3.3845093 -3.3804958 -3.3804609 -3.3766248 -3.3757561 -2.0033094 -2.0032527 -2.0032055 -2.0031810 -2.0031161 -2.0030801 -2.0023157 -2.0022958 -2.0022521 -2.0021495 -1.4590993 -0.4058168 -0.3896752 -0.3552760 -0.2539824 -0.2049582 0.2434389 0.2616024 0.3086827 0.3174946 0.3413046 0.3654697 0.3700979 0.4483677 0.4742738 0.4832939 0.4916321 0.5019955 0.5728634 0.5828367 0.6509240 0.7026509 0.7049724 0.8279989 0.8593274 0.8773733 0.8918192 0.9550189 1.0133039 1.0827778 1.1253567 1.1436960 1.1456479 1.1567950 1.1859607 1.1925701 1.1974598 1.2479285 1.2571699 1.2764837 1.3597557 1.3932379 1.4060815 1.4301893 1.5031270 1.5402475 1.5815490 1.6562849 1.7030032 1.7624695 1.8164006 1.8715940 1.8888660 1.9187330 1.9217321 1.9453392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1048.329 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.82000 0.76000 8014 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847132 -3.3845058 -3.3804960 -3.3802903 -3.3766457 -3.3757402 -2.0033139 -2.0032596 -2.0032035 -2.0031950 -2.0031391 -2.0030890 -2.0023180 -2.0022968 -2.0022797 -2.0021703 -1.4593656 -0.4078466 -0.3849421 -0.3560151 -0.2553553 -0.2063509 0.2422504 0.2641682 0.3078685 0.3156312 0.3469312 0.3630901 0.3724586 0.4496625 0.4764149 0.4857293 0.4953183 0.5036660 0.5706446 0.5783620 0.6514698 0.6988200 0.7061192 0.8302181 0.8579355 0.8856984 0.9013412 0.9651233 0.9970097 1.0731382 1.1089734 1.1312382 1.1391929 1.1589787 1.1839890 1.1922538 1.1976244 1.2486944 1.2582563 1.2753182 1.3578493 1.3946465 1.4156167 1.4399999 1.5070506 1.5585591 1.5848967 1.6556186 1.6991358 1.7463447 1.8112859 1.8500099 1.8819963 1.8995387 1.9111126 1.9287386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2061.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.005 Mflops Seclr4(Backtransform (CPU)) : 0.020 447.322 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.76000 8015 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848615 -3.3844907 -3.3805085 -3.3801424 -3.3766613 -3.3757269 -2.0033190 -2.0032659 -2.0032054 -2.0031938 -2.0031509 -2.0030936 -2.0023196 -2.0022982 -2.0022748 -2.0021754 -1.4595777 -0.4095053 -0.3802397 -0.3573821 -0.2565420 -0.2075027 0.2412790 0.2664001 0.3073092 0.3138503 0.3519759 0.3611227 0.3743899 0.4508746 0.4780527 0.4877149 0.4976075 0.5060082 0.5681966 0.5743625 0.6501030 0.6959379 0.7076987 0.8266736 0.8639485 0.8918649 0.9167151 0.9705428 0.9895951 1.0553490 1.0924864 1.1204586 1.1359160 1.1631763 1.1826440 1.1910603 1.1976055 1.2498390 1.2582553 1.2753041 1.3534230 1.3946158 1.4168042 1.4649872 1.5101194 1.5718286 1.5929518 1.6539340 1.6944535 1.7373473 1.8040094 1.8255366 1.8733497 1.8809797 1.9090762 1.9172804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1057.314 Mflops Seclr4(Backtransform (CPU)) : 0.020 446.054 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.86000 0.76000 8016 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849682 -3.3844788 -3.3805176 -3.3800348 -3.3766722 -3.3757165 -2.0033155 -2.0032537 -2.0032037 -2.0031912 -2.0031533 -2.0031005 -2.0023177 -2.0022974 -2.0022814 -2.0021773 -1.4597319 -0.4107252 -0.3757991 -0.3593179 -0.2574668 -0.2083579 0.2405659 0.2681638 0.3070468 0.3122618 0.3560100 0.3596747 0.3757692 0.4519287 0.4791734 0.4891777 0.4985774 0.5088110 0.5648125 0.5722268 0.6478642 0.6941885 0.7094276 0.8214291 0.8724975 0.8971077 0.9352132 0.9618666 0.9997322 1.0340532 1.0755959 1.1123890 1.1338459 1.1682568 1.1819571 1.1903351 1.1961380 1.2511066 1.2572460 1.2760285 1.3494628 1.3942619 1.4162170 1.4900339 1.5163372 1.5781974 1.6011307 1.6449076 1.6980363 1.7350656 1.7880318 1.8105848 1.8637093 1.8678324 1.8985303 1.9198410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.202 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.76000 8017 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850332 -3.3844719 -3.3805232 -3.3799688 -3.3766786 -3.3757104 -2.0032915 -2.0032529 -2.0032019 -2.0031867 -2.0031546 -2.0030932 -2.0022984 -2.0022805 -2.0022611 -2.0021653 -1.4598255 -0.4114700 -0.3720183 -0.3615449 -0.2580567 -0.2088826 0.2401315 0.2693071 0.3070320 0.3110697 0.3584604 0.3589763 0.3765696 0.4526726 0.4798055 0.4900785 0.4988901 0.5110985 0.5616570 0.5715449 0.6459458 0.6933126 0.7107685 0.8176220 0.8790454 0.9012249 0.9525453 0.9563986 1.0014635 1.0251572 1.0580533 1.1072498 1.1327335 1.1728604 1.1816593 1.1903625 1.1940061 1.2523610 1.2561923 1.2768415 1.3468691 1.3940843 1.4157618 1.5019318 1.5330058 1.5785961 1.6051639 1.6319397 1.7091374 1.7370313 1.7679105 1.8056932 1.8506786 1.8659331 1.8882282 1.9250717 1.9975467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1125.035 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.90000 0.76000 8018 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850558 -3.3844698 -3.3805251 -3.3799465 -3.3766806 -3.3757086 -2.0032997 -2.0032533 -2.0032089 -2.0031840 -2.0031653 -2.0030923 -2.0022971 -2.0022891 -2.0022556 -2.0021690 -1.4598569 -0.4117204 -0.3701822 -0.3628548 -0.2582600 -0.2090594 0.2399852 0.2697023 0.3070805 0.3105999 0.3584151 0.3596397 0.3768248 0.4529420 0.4800048 0.4903839 0.4989558 0.5119849 0.5603970 0.5714066 0.6452036 0.6930547 0.7112705 0.8162662 0.8814541 0.9029417 0.9492853 0.9734669 0.9857471 1.0376471 1.0426344 1.1054073 1.1323947 1.1748752 1.1816217 1.1908176 1.1921600 1.2531981 1.2552841 1.2768670 1.3459822 1.3939940 1.4156138 1.5040983 1.5457577 1.5748481 1.6063139 1.6258879 1.7148793 1.7414746 1.7560434 1.8044200 1.8453750 1.8660852 1.8836511 1.9272784 1.9953010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.78000 8019 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844505 -3.3844125 -3.3805951 -3.3805556 -3.3766031 -3.3757761 -2.0033086 -2.0032559 -2.0032093 -2.0031793 -2.0031178 -2.0030707 -2.0023217 -2.0022756 -2.0022457 -2.0021450 -1.4588016 -0.4038394 -0.3942554 -0.3548428 -0.2518994 -0.2039427 0.2449858 0.2582103 0.3095973 0.3195505 0.3359242 0.3668658 0.3687638 0.4468624 0.4719907 0.4805589 0.4875205 0.5015126 0.5736088 0.5872052 0.6499670 0.7038430 0.7051336 0.8253856 0.8610314 0.8690540 0.8856465 0.9449255 1.0316396 1.0889039 1.1420697 1.1515710 1.1555031 1.1607911 1.1875082 1.1918443 1.1999419 1.2449845 1.2553565 1.2782578 1.3581232 1.3901824 1.3993709 1.4331352 1.4932884 1.5175355 1.5751957 1.6561202 1.7053029 1.7845695 1.8188246 1.8845290 1.8946594 1.9393342 1.9396318 1.9647737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 985.705 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.80000 0.78000 8020 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846362 -3.3844084 -3.3805953 -3.3803696 -3.3766242 -3.3757583 -2.0033153 -2.0032586 -2.0032065 -2.0031852 -2.0031363 -2.0030857 -2.0023184 -2.0022803 -2.0022742 -2.0021542 -1.4590804 -0.4059009 -0.3896249 -0.3555935 -0.2530707 -0.2054832 0.2442310 0.2609691 0.3086584 0.3176455 0.3409802 0.3655638 0.3699670 0.4483579 0.4741587 0.4832164 0.4913851 0.5032341 0.5705725 0.5828248 0.6508570 0.7000664 0.7066360 0.8282530 0.8583499 0.8752819 0.8942874 0.9554629 1.0147809 1.0836590 1.1230150 1.1432783 1.1512880 1.1570171 1.1866193 1.1912987 1.1989501 1.2466332 1.2565023 1.2768245 1.3588661 1.3898778 1.4128012 1.4361690 1.4963576 1.5403504 1.5765750 1.6562011 1.7011072 1.7661791 1.8130456 1.8637968 1.8903260 1.9218079 1.9233992 1.9494402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.78000 8021 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848042 -3.3843913 -3.3806093 -3.3802021 -3.3766414 -3.3757428 -2.0033204 -2.0032509 -2.0032049 -2.0031876 -2.0031434 -2.0030903 -2.0023172 -2.0022816 -2.0022725 -2.0021561 -1.4593095 -0.4077166 -0.3848279 -0.3569706 -0.2541081 -0.2068215 0.2435809 0.2634127 0.3079552 0.3157776 0.3458380 0.3633765 0.3720533 0.4498356 0.4759361 0.4854664 0.4941693 0.5050932 0.5680135 0.5781108 0.6496019 0.6971833 0.7080993 0.8262578 0.8610353 0.8823899 0.9082338 0.9670120 1.0008280 1.0690009 1.1046318 1.1322426 1.1484558 1.1594635 1.1852344 1.1902952 1.1992060 1.2476580 1.2569431 1.2762440 1.3549863 1.3887943 1.4186946 1.4547068 1.4993927 1.5611139 1.5818564 1.6567130 1.6950806 1.7523798 1.8060426 1.8374809 1.8828071 1.9040885 1.9189146 1.9355572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 977.226 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.84000 0.78000 8022 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849315 -3.3843779 -3.3806203 -3.3800743 -3.3766546 -3.3757309 -2.0033209 -2.0032515 -2.0032023 -2.0031880 -2.0031499 -2.0030877 -2.0023116 -2.0022842 -2.0022718 -2.0021580 -1.4594849 -0.4091393 -0.3801392 -0.3589370 -0.2549612 -0.2078817 0.2430773 0.2654349 0.3075410 0.3140354 0.3500677 0.3616337 0.3736573 0.4512345 0.4773241 0.4872224 0.4955406 0.5073045 0.5658233 0.5738989 0.6470600 0.6955069 0.7096329 0.8207051 0.8691235 0.8885052 0.9255224 0.9718762 0.9976209 1.0474149 1.0872626 1.1234367 1.1463264 1.1638080 1.1844801 1.1894716 1.1981904 1.2485105 1.2567656 1.2765744 1.3509030 1.3877066 1.4190864 1.4764751 1.5078381 1.5720351 1.5930619 1.6519190 1.6936192 1.7449954 1.7958654 1.8125274 1.8767463 1.8866348 1.9167367 1.9269781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.78000 8023 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850177 -3.3843688 -3.3806282 -3.3799880 -3.3766635 -3.3757229 -2.0033202 -2.0032515 -2.0032136 -2.0031921 -2.0031642 -2.0030989 -2.0023101 -2.0022851 -2.0022784 -2.0021581 -1.4596037 -0.4101118 -0.3758622 -0.3613263 -0.2555728 -0.2086127 0.2427353 0.2668992 0.3074122 0.3125843 0.3532352 0.3604223 0.3747024 0.4523836 0.4782936 0.4884173 0.4958695 0.5094397 0.5636743 0.5712108 0.6444653 0.6947315 0.7109748 0.8157306 0.8769710 0.8933031 0.9456238 0.9657585 1.0067714 1.0264063 1.0692902 1.1171041 1.1448571 1.1684695 1.1840379 1.1892407 1.1958467 1.2490001 1.2561981 1.2769905 1.3478451 1.3867960 1.4188735 1.4869120 1.5275746 1.5757289 1.6031052 1.6384336 1.7037468 1.7413551 1.7760836 1.8006179 1.8709364 1.8757152 1.9040137 1.9315820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.88000 0.78000 8024 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850621 -3.3843644 -3.3806318 -3.3799434 -3.3766674 -3.3757190 -2.0033008 -2.0032512 -2.0032049 -2.0031844 -2.0031666 -2.0030909 -2.0022845 -2.0022826 -2.0022619 -2.0021499 -1.4596636 -0.4106046 -0.3727372 -0.3634850 -0.2558926 -0.2089847 0.2425626 0.2676730 0.3074527 0.3117032 0.3549581 0.3597916 0.3752053 0.4530477 0.4788012 0.4890357 0.4958282 0.5107626 0.5621072 0.5701455 0.6428760 0.6944716 0.7117528 0.8129831 0.8816095 0.8960782 0.9604667 0.9673147 0.9941484 1.0319031 1.0512377 1.1137672 1.1441985 1.1717075 1.1840788 1.1903825 1.1932949 1.2493533 1.2559440 1.2774557 1.3462607 1.3864360 1.4187724 1.4899146 1.5486608 1.5744104 1.6063680 1.6272315 1.7188248 1.7377542 1.7585751 1.7970563 1.8614911 1.8777753 1.8938409 1.9359444 1.9982390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.80000 8025 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843502 -3.3843065 -3.3807032 -3.3806582 -3.3765807 -3.3757981 -2.0033009 -2.0032405 -2.0032157 -2.0031741 -2.0031417 -2.0030581 -2.0023104 -2.0022794 -2.0022741 -2.0021506 -1.4584962 -0.4024405 -0.3980502 -0.3543977 -0.2502086 -0.2026646 0.2458180 0.2547360 0.3106534 0.3216398 0.3314711 0.3643282 0.3714293 0.4452246 0.4696798 0.4776231 0.4833669 0.5005670 0.5756736 0.5912799 0.6487173 0.7036629 0.7054802 0.8242186 0.8544483 0.8714874 0.8802830 0.9349991 1.0495888 1.0919368 1.1497405 1.1612737 1.1664603 1.1697148 1.1868963 1.1925482 1.2060603 1.2411264 1.2540178 1.2801872 1.3531857 1.3892864 1.3935862 1.4383010 1.4837964 1.4932309 1.5706050 1.6558323 1.7076474 1.8073881 1.8227823 1.8958970 1.8998541 1.9567453 1.9613571 1.9815876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 998.973 Mflops Seclr4(Backtransform (CPU)) : 0.030 290.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.78000 0.80000 8026 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3843034 -3.3807021 -3.3804570 -3.3766027 -3.3757778 -2.0033129 -2.0032463 -2.0032127 -2.0031781 -2.0031349 -2.0030652 -2.0023155 -2.0022824 -2.0022724 -2.0021485 -1.4587828 -0.4038548 -0.3942429 -0.3551535 -0.2511862 -0.2042933 0.2456216 0.2577002 0.3095832 0.3197175 0.3356283 0.3668557 0.3687064 0.4468196 0.4717560 0.4804935 0.4873767 0.5026283 0.5716770 0.5871553 0.6497869 0.7005778 0.7074204 0.8263756 0.8569094 0.8688245 0.8889246 0.9454635 1.0330166 1.0908032 1.1387638 1.1497994 1.1591920 1.1642917 1.1883148 1.1905158 1.2015028 1.2435289 1.2550708 1.2784245 1.3569354 1.3866521 1.4081442 1.4371464 1.4850065 1.5194067 1.5709416 1.6560556 1.7034784 1.7871936 1.8158130 1.8759424 1.8983657 1.9391673 1.9435054 1.9689593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.80000 0.80000 8027 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847366 -3.3842846 -3.3807182 -3.3802712 -3.3766217 -3.3757604 -2.0033162 -2.0032499 -2.0032082 -2.0031766 -2.0031393 -2.0030845 -2.0023147 -2.0022792 -2.0022706 -2.0021534 -1.4590245 -0.4057339 -0.3895002 -0.3565322 -0.2520555 -0.2057786 0.2454346 0.2603729 0.3087300 0.3177995 0.3399508 0.3658330 0.3695466 0.4484613 0.4734624 0.4829870 0.4905571 0.5045075 0.5682534 0.5824147 0.6485197 0.6981421 0.7089377 0.8251376 0.8577031 0.8752236 0.9016352 0.9581243 1.0176713 1.0812901 1.1174509 1.1434339 1.1562315 1.1615413 1.1872977 1.1892143 1.2009294 1.2448483 1.2559549 1.2773558 1.3542592 1.3841698 1.4207320 1.4466324 1.4880796 1.5458188 1.5737620 1.6575967 1.6973807 1.7693395 1.8078604 1.8510599 1.8934556 1.9254835 1.9298322 1.9566621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 933.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.82000 0.80000 8028 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848849 -3.3842693 -3.3807309 -3.3801234 -3.3766370 -3.3757470 -2.0033228 -2.0032513 -2.0032061 -2.0031815 -2.0031486 -2.0030850 -2.0023131 -2.0022816 -2.0022729 -2.0021567 -1.4592172 -0.4073256 -0.3846743 -0.3585118 -0.2527933 -0.2070234 0.2452869 0.2626518 0.3081551 0.3159428 0.3440295 0.3638441 0.3713280 0.4501352 0.4748424 0.4850236 0.4924349 0.5064298 0.5657963 0.5774787 0.6456086 0.6970502 0.7101651 0.8191680 0.8647167 0.8826749 0.9172103 0.9707413 1.0063382 1.0618899 1.0989181 1.1349172 1.1571137 1.1608228 1.1861797 1.1885173 1.2000583 1.2454597 1.2563984 1.2771938 1.3504809 1.3820728 1.4229161 1.4640345 1.4984615 1.5643494 1.5825778 1.6570396 1.6915843 1.7570531 1.7988388 1.8229167 1.8869702 1.9092319 1.9293110 1.9425244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.370 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.80000 8029 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849925 -3.3842584 -3.3807407 -3.3800165 -3.3766480 -3.3757370 -2.0033289 -2.0032520 -2.0032102 -2.0031972 -2.0031631 -2.0031034 -2.0023211 -2.0022972 -2.0022849 -2.0021643 -1.4593573 -0.4085070 -0.3800680 -0.3609841 -0.2533626 -0.2079572 0.2451827 0.2644189 0.3078856 0.3142868 0.3474194 0.3623384 0.3726064 0.4516851 0.4759002 0.4865213 0.4930304 0.5083443 0.5642832 0.5731102 0.6422899 0.6969204 0.7111947 0.8128868 0.8728896 0.8892333 0.9358685 0.9757497 1.0062515 1.0380265 1.0806368 1.1279376 1.1562290 1.1639822 1.1856985 1.1882845 1.1979242 1.2454427 1.2563376 1.2773217 1.3472477 1.3804500 1.4229144 1.4730232 1.5203695 1.5711099 1.5974000 1.6467981 1.6960886 1.7497970 1.7856823 1.7990233 1.8846268 1.8930475 1.9225259 1.9390256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 866.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.86000 0.80000 8030 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850584 -3.3842517 -3.3807462 -3.3799503 -3.3766544 -3.3757311 -2.0033069 -2.0032522 -2.0032012 -2.0031911 -2.0031703 -2.0030907 -2.0022862 -2.0022856 -2.0022642 -2.0021495 -1.4594423 -0.4092307 -0.3761521 -0.3635797 -0.2537238 -0.2085336 0.2451232 0.2655494 0.3078604 0.3130645 0.3496895 0.3614052 0.3733513 0.4528279 0.4765940 0.4874537 0.4929199 0.5098218 0.5634714 0.5701328 0.6397574 0.6971826 0.7118745 0.8085936 0.8788528 0.8937749 0.9572988 0.9724074 1.0064646 1.0259417 1.0619330 1.1234611 1.1554091 1.1675290 1.1860418 1.1893816 1.1951939 1.2454624 1.2565030 1.2777853 1.3452230 1.3795890 1.4228490 1.4763821 1.5454731 1.5731081 1.6070253 1.6316264 1.7110762 1.7439038 1.7647874 1.7907847 1.8792912 1.8883419 1.9090086 1.9446242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.80000 8031 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850802 -3.3842494 -3.3807480 -3.3799277 -3.3766564 -3.3757291 -2.0033085 -2.0032514 -2.0031997 -2.0031874 -2.0031654 -2.0030882 -2.0022941 -2.0022847 -2.0022550 -2.0021518 -1.4594709 -0.4094742 -0.3743040 -0.3649811 -0.2538478 -0.2087283 0.2451043 0.2659404 0.3078980 0.3125944 0.3504923 0.3610844 0.3735926 0.4532535 0.4768412 0.4877716 0.4927836 0.5103821 0.5631990 0.5690981 0.6388192 0.6973375 0.7121071 0.8070921 0.8810332 0.8953998 0.9698563 0.9763370 0.9886176 1.0378301 1.0469843 1.1218432 1.1551946 1.1689522 1.1862536 1.1908455 1.1929671 1.2455101 1.2565167 1.2780482 1.3445412 1.3792908 1.4228439 1.4772986 1.5601176 1.5716755 1.6073628 1.6255091 1.7294056 1.7303154 1.7559093 1.7889055 1.8743989 1.8925153 1.9010244 1.9473343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.547 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.82000 8032 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842430 -3.3841937 -3.3808183 -3.3807677 -3.3765559 -3.3758202 -2.0033082 -2.0032393 -2.0031999 -2.0031543 -2.0031432 -2.0030463 -2.0023192 -2.0022618 -2.0022567 -2.0021455 -1.4581879 -0.4047600 -0.3978910 -0.3539479 -0.2488621 -0.2012197 0.2456813 0.2513610 0.3118407 0.3237342 0.3281942 0.3614167 0.3745734 0.4435709 0.4674257 0.4745240 0.4791669 0.4990312 0.5789132 0.5950075 0.6473819 0.7016636 0.7059296 0.8242300 0.8479238 0.8757948 0.8771571 0.9254570 1.0658910 1.0936565 1.1466980 1.1758844 1.1763658 1.1809366 1.1852219 1.1939386 1.2174000 1.2376836 1.2526171 1.2821698 1.3459257 1.3885956 1.3907406 1.4451434 1.4681975 1.4752729 1.5671616 1.6555800 1.7100948 1.8286395 1.8306152 1.9037798 1.9068695 1.9675065 1.9864413 1.9941782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.82000 8033 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844581 -3.3841913 -3.3808164 -3.3805528 -3.3765791 -3.3757988 -2.0033132 -2.0032453 -2.0031978 -2.0031670 -2.0031347 -2.0030558 -2.0023177 -2.0022675 -2.0022543 -2.0021423 -1.4584775 -0.4022796 -0.3981855 -0.3547018 -0.2496753 -0.2028604 0.2462667 0.2543814 0.3106398 0.3218209 0.3312070 0.3642258 0.3714497 0.4451475 0.4693864 0.4775687 0.4833165 0.5015117 0.5740006 0.5912649 0.6485317 0.6999998 0.7079626 0.8258871 0.8508256 0.8679864 0.8860490 0.9355583 1.0509850 1.0946153 1.1478923 1.1556465 1.1692404 1.1759430 1.1877242 1.1914736 1.2071618 1.2398976 1.2539132 1.2802515 1.3516816 1.3862942 1.4027403 1.4413252 1.4726917 1.4984445 1.5669201 1.6557556 1.7059499 1.8085167 1.8207538 1.8867892 1.9056988 1.9594827 1.9603843 1.9857832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.82000 8034 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846612 -3.3841711 -3.3808331 -3.3803487 -3.3766003 -3.3757800 -2.0033120 -2.0032484 -2.0032100 -2.0031673 -2.0031371 -2.0030582 -2.0023140 -2.0022686 -2.0022619 -2.0021470 -1.4587272 -0.4036337 -0.3941308 -0.3560740 -0.2503825 -0.2044323 0.2466785 0.2572818 0.3096325 0.3198829 0.3346662 0.3666359 0.3687554 0.4468236 0.4709464 0.4802997 0.4868295 0.5036955 0.5694821 0.5867727 0.6471721 0.6981816 0.7098919 0.8247496 0.8523165 0.8709748 0.8975963 0.9482880 1.0355432 1.0905771 1.1317014 1.1475317 1.1609793 1.1735396 1.1879751 1.1890842 1.2037481 1.2416354 1.2550268 1.2787567 1.3505292 1.3820705 1.4206458 1.4429033 1.4764359 1.5274374 1.5685666 1.6575513 1.7002447 1.7875183 1.8113195 1.8639559 1.9047599 1.9409195 1.9476309 1.9764415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.82000 8035 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848294 -3.3841541 -3.3808481 -3.3801819 -3.3766175 -3.3757649 -2.0033271 -2.0032508 -2.0032101 -2.0031750 -2.0031461 -2.0030828 -2.0023146 -2.0022729 -2.0022673 -2.0021553 -1.4589327 -0.4053154 -0.3893099 -0.3580533 -0.2509858 -0.2058215 0.2470228 0.2598374 0.3088920 0.3179530 0.3382368 0.3662724 0.3688285 0.4486429 0.4721724 0.4825981 0.4891952 0.5056900 0.5661240 0.5816896 0.6438477 0.6978656 0.7110821 0.8178999 0.8587161 0.8793244 0.9111448 0.9627779 1.0218837 1.0759373 1.1108623 1.1445058 1.1566771 1.1707777 1.1859618 1.1889574 1.2022490 1.2420745 1.2557855 1.2778925 1.3474369 1.3784930 1.4269055 1.4537788 1.4884824 1.5529251 1.5735758 1.6594923 1.6926060 1.7706610 1.8005212 1.8372934 1.8989572 1.9298232 1.9390464 1.9630270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.82000 8036 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3841408 -3.3808596 -3.3800543 -3.3766306 -3.3757529 -2.0033298 -2.0032507 -2.0032055 -2.0031891 -2.0031593 -2.0030925 -2.0023203 -2.0022834 -2.0022683 -2.0021596 -1.4590901 -0.4066760 -0.3845062 -0.3605651 -0.2514711 -0.2069365 0.2473086 0.2619151 0.3084643 0.3161444 0.3415094 0.3644995 0.3703074 0.4505108 0.4730929 0.4843963 0.4902233 0.5075591 0.5642217 0.5765835 0.6397811 0.6987795 0.7117539 0.8099820 0.8668734 0.8883134 0.9275845 0.9761895 1.0131715 1.0528836 1.0919796 1.1389822 1.1580725 1.1687681 1.1854224 1.1890691 1.2001899 1.2420283 1.2564673 1.2777079 1.3443941 1.3758004 1.4273490 1.4614499 1.5119369 1.5658371 1.5880400 1.6549998 1.6904811 1.7593559 1.7898716 1.8080444 1.8954794 1.9139249 1.9394194 1.9500737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.82000 8037 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850448 -3.3841323 -3.3808672 -3.3799677 -3.3766393 -3.3757451 -2.0033294 -2.0032519 -2.0032033 -2.0031945 -2.0031698 -2.0030876 -2.0022989 -2.0022776 -2.0022712 -2.0021509 -1.4591966 -0.4076136 -0.3800999 -0.3633820 -0.2518144 -0.2077126 0.2475138 0.2633925 0.3083292 0.3146475 0.3440381 0.3632564 0.3712894 0.4521457 0.4737082 0.4856330 0.4902382 0.5091198 0.5637251 0.5721204 0.6362504 0.7002190 0.7119581 0.8038257 0.8734831 0.8955219 0.9475355 0.9818534 1.0143919 1.0289285 1.0729356 1.1340158 1.1607245 1.1679542 1.1862583 1.1894017 1.1973267 1.2415754 1.2568287 1.2779278 1.3421827 1.3740346 1.4272588 1.4649122 1.5393287 1.5699874 1.6042054 1.6398030 1.7007831 1.7520865 1.7747365 1.7869197 1.8962564 1.8997390 1.9270898 1.9534701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.82000 8038 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850883 -3.3841278 -3.3808709 -3.3799232 -3.3766432 -3.3757410 -2.0033084 -2.0032508 -2.0031951 -2.0031885 -2.0031671 -2.0030861 -2.0022872 -2.0022744 -2.0022614 -2.0021479 -1.4592504 -0.4080902 -0.3769236 -0.3657462 -0.2519930 -0.2081098 0.2476230 0.2641654 0.3083591 0.3137539 0.3454291 0.3626194 0.3717682 0.4531376 0.4740201 0.4862689 0.4899619 0.5100291 0.5642001 0.5690980 0.6342267 0.7013192 0.7118842 0.8005350 0.8771543 0.8994242 0.9696596 0.9812689 0.9983801 1.0334351 1.0542392 1.1312571 1.1621471 1.1679855 1.1878830 1.1904137 1.1942750 1.2413001 1.2571799 1.2783396 1.3410330 1.3731759 1.4272406 1.4663819 1.5623304 1.5711217 1.6101615 1.6266792 1.7181785 1.7414725 1.7578913 1.7818606 1.8889903 1.9035009 1.9142165 1.9589716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.84000 8039 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841296 -3.3840744 -3.3809406 -3.3808841 -3.3765298 -3.3758447 -2.0033118 -2.0032395 -2.0032081 -2.0031478 -2.0031423 -2.0030460 -2.0023201 -2.0022604 -2.0022603 -2.0021443 -1.4578816 -0.4088871 -0.3956706 -0.3535006 -0.2477888 -0.1997255 0.2438283 0.2488904 0.3131553 0.3256823 0.3263082 0.3584096 0.3779277 0.4419782 0.4652273 0.4712879 0.4749132 0.4969421 0.5830231 0.5983716 0.6461132 0.6979363 0.7063793 0.8232298 0.8459609 0.8722585 0.8837840 0.9165016 1.0767421 1.0981316 1.1417309 1.1792950 1.1801003 1.1870074 1.1956281 1.2002286 1.2334341 1.2348090 1.2510391 1.2840959 1.3378244 1.3839905 1.3936045 1.4428793 1.4532180 1.4685627 1.5644506 1.6555536 1.7122503 1.8361831 1.8536584 1.9045705 1.9187565 1.9720135 1.9997709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 430.978 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.84000 8040 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843576 -3.3840733 -3.3809371 -3.3806554 -3.3765551 -3.3758216 -2.0033084 -2.0032487 -2.0032078 -2.0031564 -2.0031427 -2.0030470 -2.0023170 -2.0022643 -2.0022568 -2.0021430 -1.4581693 -0.4045581 -0.3980424 -0.3542453 -0.2484809 -0.2012905 0.2458833 0.2512232 0.3118248 0.3239198 0.3279648 0.3612991 0.3745930 0.4434424 0.4670899 0.4744875 0.4792106 0.4997887 0.5773499 0.5951232 0.6472958 0.6980702 0.7080223 0.8264598 0.8452905 0.8674778 0.8866901 0.9260083 1.0675074 1.0964815 1.1441505 1.1705803 1.1763007 1.1858095 1.1901641 1.1931324 1.2173297 1.2366242 1.2522748 1.2821196 1.3443187 1.3879740 1.3975671 1.4469157 1.4578950 1.4810332 1.5638817 1.6555363 1.7083876 1.8241704 1.8338183 1.8971070 1.9113069 1.9690080 1.9840628 1.9984840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1232.639 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.84000 8041 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845776 -3.3840510 -3.3809561 -3.3804354 -3.3765767 -3.3758010 -2.0033158 -2.0032445 -2.0031999 -2.0031611 -2.0031361 -2.0030556 -2.0023176 -2.0022758 -2.0022552 -2.0021416 -1.4584223 -0.4019207 -0.3981765 -0.3556037 -0.2490513 -0.2028742 0.2471577 0.2541417 0.3106622 0.3219977 0.3303208 0.3638870 0.3715909 0.4450268 0.4685117 0.4774110 0.4830406 0.5023530 0.5717088 0.5910904 0.6458136 0.6971292 0.7103103 0.8262112 0.8459209 0.8679384 0.8965505 0.9383560 1.0532689 1.0961535 1.1446448 1.1474318 1.1701188 1.1853909 1.1876062 1.1898580 1.2087255 1.2382649 1.2537891 1.2801034 1.3442976 1.3820745 1.4177947 1.4435197 1.4648247 1.5084968 1.5650435 1.6570670 1.7031298 1.8051143 1.8181913 1.8753394 1.9146534 1.9587736 1.9624270 1.9931033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.84000 8042 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847638 -3.3840318 -3.3809726 -3.3802490 -3.3765962 -3.3757836 -2.0033180 -2.0032469 -2.0032141 -2.0031643 -2.0031384 -2.0030570 -2.0023156 -2.0022731 -2.0022640 -2.0021479 -1.4586358 -0.4031751 -0.3939277 -0.3575709 -0.2495236 -0.2043481 0.2481229 0.2569839 0.3097532 0.3200373 0.3330530 0.3660783 0.3690115 0.4468374 0.4695715 0.4799671 0.4858629 0.5046427 0.5672206 0.5861524 0.6420700 0.6975047 0.7118865 0.8181039 0.8523163 0.8763531 0.9081057 0.9531349 1.0391411 1.0878346 1.1238204 1.1451052 1.1631579 1.1815692 1.1853384 1.1902219 1.2052220 1.2390480 1.2551327 1.2788147 1.3420019 1.3766659 1.4303921 1.4468071 1.4783365 1.5371456 1.5681442 1.6600474 1.6957087 1.7852992 1.8044151 1.8515978 1.9123637 1.9452144 1.9523483 1.9824549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.80000 0.84000 8043 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849126 -3.3840167 -3.3809857 -3.3801019 -3.3766114 -3.3757701 -2.0033320 -2.0032427 -2.0032101 -2.0031742 -2.0031570 -2.0030774 -2.0023100 -2.0022745 -2.0022686 -2.0021543 -1.4588062 -0.4046482 -0.3890712 -0.3600949 -0.2499055 -0.2056044 0.2489170 0.2594156 0.3091555 0.3181215 0.3358374 0.3668780 0.3678360 0.4488582 0.4702791 0.4820496 0.4873732 0.5066868 0.5644215 0.5807615 0.6372637 0.6993355 0.7126775 0.8081119 0.8608234 0.8876105 0.9217844 0.9690989 1.0273125 1.0682748 1.1033844 1.1458025 1.1577949 1.1784909 1.1841361 1.1906786 1.2026089 1.2387412 1.2561412 1.2780905 1.3393408 1.3723968 1.4318833 1.4530259 1.5026825 1.5587840 1.5774920 1.6608611 1.6884459 1.7699191 1.7914398 1.8234426 1.9074024 1.9330869 1.9502463 1.9676123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.84000 8044 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850209 -3.3840063 -3.3809954 -3.3799947 -3.3766222 -3.3757606 -2.0033336 -2.0032511 -2.0032046 -2.0031921 -2.0031679 -2.0030903 -2.0023170 -2.0022837 -2.0022700 -2.0021555 -1.4589301 -0.4057737 -0.3843676 -0.3630251 -0.2501915 -0.2065580 0.2495327 0.2612704 0.3088774 0.3164122 0.3382753 0.3653354 0.3690429 0.4508956 0.4706350 0.4835908 0.4876949 0.5084136 0.5634725 0.5755170 0.6327243 0.7020907 0.7126483 0.7996779 0.8681612 0.8979785 0.9390508 0.9831320 1.0210867 1.0428119 1.0840002 1.1442487 1.1569102 1.1765570 1.1845010 1.1909355 1.1996630 1.2380223 1.2571680 1.2781427 1.3371109 1.3693719 1.4317027 1.4566638 1.5314834 1.5663885 1.5965862 1.6500919 1.6922153 1.7597665 1.7806207 1.7934883 1.9070868 1.9171923 1.9448574 1.9631842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.84000 8045 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850863 -3.3839998 -3.3810011 -3.3799291 -3.3766285 -3.3757546 -2.0033268 -2.0032511 -2.0031990 -2.0031908 -2.0031720 -2.0030847 -2.0022932 -2.0022781 -2.0022739 -2.0021486 -1.4590054 -0.4064681 -0.3803755 -0.3659195 -0.2503701 -0.2071519 0.2499247 0.2624359 0.3088481 0.3151606 0.3399569 0.3643779 0.3697603 0.4525176 0.4707119 0.4845445 0.4874132 0.5096107 0.5641778 0.5710214 0.6295369 0.7050066 0.7117988 0.7941344 0.8730819 0.9047368 0.9603336 0.9895801 1.0133894 1.0291980 1.0645596 1.1415075 1.1583888 1.1755536 1.1871839 1.1912281 1.1962032 1.2373233 1.2577047 1.2784527 1.3357256 1.3675944 1.4316242 1.4587650 1.5586196 1.5694012 1.6114489 1.6323952 1.7060837 1.7521950 1.7643080 1.7769440 1.9040886 1.9116126 1.9314472 1.9701878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.84000 8046 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851082 -3.3839976 -3.3810028 -3.3799060 -3.3766305 -3.3757525 -2.0033164 -2.0032503 -2.0031922 -2.0031899 -2.0031641 -2.0030826 -2.0022980 -2.0022738 -2.0022547 -2.0021493 -1.4590306 -0.4067024 -0.3785303 -0.3673933 -0.2504310 -0.2073532 0.2500606 0.2628346 0.3088801 0.3146859 0.3405576 0.3640546 0.3699958 0.4531562 0.4706978 0.4848747 0.4872166 0.5100444 0.5653975 0.5685365 0.6283930 0.7066074 0.7109710 0.7922040 0.8748305 0.9070178 0.9790833 0.9918532 0.9919279 1.0402741 1.0494740 1.1403579 1.1591620 1.1753619 1.1898949 1.1908144 1.1940403 1.2371666 1.2579741 1.2786661 1.3352971 1.3670133 1.4316423 1.4595461 1.5694229 1.5744288 1.6123509 1.6253041 1.7187367 1.7408741 1.7567181 1.7746898 1.8989776 1.9199268 1.9201513 1.9742716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1664.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.145 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.86000 8047 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840099 -3.3839488 -3.3810701 -3.3810071 -3.3765025 -3.3758707 -2.0033248 -2.0032425 -2.0032162 -2.0031422 -2.0031414 -2.0030520 -2.0023350 -2.0022656 -2.0022584 -2.0021465 -1.4575820 -0.4130459 -0.3931557 -0.3530628 -0.2469044 -0.1983052 0.2400899 0.2477051 0.3145939 0.3253216 0.3278792 0.3553569 0.3814670 0.4405236 0.4630661 0.4679515 0.4706058 0.4944173 0.5875432 0.6013737 0.6450753 0.6930314 0.7066813 0.8197591 0.8496228 0.8697408 0.8914204 0.9083118 1.0787520 1.1091032 1.1350650 1.1766444 1.1813674 1.1911189 1.1983479 1.2180430 1.2331586 1.2458554 1.2568889 1.2858745 1.3300662 1.3791518 1.3971715 1.4179971 1.4625463 1.4645431 1.5623954 1.6558225 1.7141264 1.8451441 1.8754173 1.8998768 1.9325134 1.9701763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.86000 8048 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842497 -3.3839488 -3.3810653 -3.3807666 -3.3765292 -3.3758457 -2.0033229 -2.0032509 -2.0032080 -2.0031479 -2.0031428 -2.0030509 -2.0023319 -2.0022628 -2.0022603 -2.0021456 -1.4578631 -0.4087338 -0.3957512 -0.3537914 -0.2475269 -0.1997055 0.2437812 0.2489788 0.3131346 0.3257188 0.3262730 0.3582854 0.3779391 0.4418001 0.4648517 0.4712613 0.4750675 0.4975250 0.5813612 0.5987481 0.6462388 0.6946224 0.7077700 0.8254194 0.8447207 0.8659873 0.8905049 0.9170254 1.0795329 1.0999614 1.1388650 1.1766605 1.1827518 1.1860501 1.1944898 1.2058192 1.2323885 1.2343769 1.2503318 1.2838370 1.3362796 1.3905576 1.3929572 1.4368064 1.4554965 1.4703820 1.5616787 1.6554883 1.7105389 1.8332313 1.8547767 1.9059726 1.9153821 1.9725884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 849.984 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.86000 8049 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844861 -3.3839252 -3.3810846 -3.3805296 -3.3765524 -3.3758238 -2.0033163 -2.0032440 -2.0032099 -2.0031554 -2.0031346 -2.0030419 -2.0023184 -2.0022643 -2.0022543 -2.0021372 -1.4581144 -0.4042308 -0.3979725 -0.3551282 -0.2479985 -0.2012163 0.2466051 0.2511486 0.3118160 0.3240977 0.3271835 0.3609602 0.3747158 0.4431864 0.4661642 0.4743671 0.4792157 0.5004214 0.5746942 0.5953648 0.6446248 0.6949409 0.7098128 0.8295521 0.8405678 0.8648829 0.8982149 0.9286878 1.0698171 1.0989409 1.1405453 1.1625635 1.1753897 1.1880393 1.1908420 1.1985752 1.2173301 1.2356363 1.2520499 1.2816258 1.3368057 1.3833070 1.4137635 1.4434260 1.4563340 1.4913418 1.5625817 1.6567485 1.7058717 1.8177707 1.8329469 1.8856387 1.9218349 1.9714108 1.9798619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.040 215.489 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.86000 8050 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846895 -3.3839041 -3.3811029 -3.3803255 -3.3765728 -3.3758046 -2.0033180 -2.0032457 -2.0032030 -2.0031533 -2.0031326 -2.0030508 -2.0023139 -2.0022699 -2.0022549 -2.0021395 -1.4583314 -0.4013604 -0.3980324 -0.3570734 -0.2483604 -0.2027029 0.2484554 0.2540526 0.3107340 0.3221553 0.3288308 0.3632906 0.3718754 0.4448381 0.4671069 0.4771446 0.4824755 0.5030621 0.5690560 0.5907720 0.6404761 0.6960375 0.7117677 0.8207069 0.8465032 0.8726570 0.9081336 0.9431355 1.0564596 1.0961034 1.1379302 1.1415122 1.1714722 1.1852830 1.1887768 1.1948920 1.2095148 1.2364039 1.2539847 1.2797378 1.3350712 1.3758931 1.4321207 1.4433953 1.4689581 1.5196785 1.5649999 1.6596781 1.6994681 1.7992264 1.8127423 1.8641465 1.9250777 1.9591370 1.9654000 1.9989373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.86000 8051 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848580 -3.3838871 -3.3811180 -3.3801587 -3.3765901 -3.3757893 -2.0033299 -2.0032458 -2.0031994 -2.0031653 -2.0031577 -2.0030549 -2.0023171 -2.0022730 -2.0022596 -2.0021442 -1.4585100 -0.4024820 -0.3936464 -0.3595904 -0.2486395 -0.2040430 0.2498300 0.2569071 0.3099559 0.3201835 0.3307808 0.3651983 0.3694928 0.4468185 0.4676509 0.4794980 0.4844838 0.5054173 0.5651671 0.5853410 0.6349608 0.6984711 0.7131599 0.8083866 0.8556544 0.8853000 0.9193789 0.9596441 1.0437416 1.0825569 1.1153193 1.1428017 1.1662885 1.1822418 1.1861860 1.1938105 1.2053388 1.2360726 1.2556431 1.2786341 1.3327936 1.3696468 1.4364080 1.4480301 1.4930538 1.5469356 1.5703332 1.6631350 1.6903937 1.7814161 1.7953780 1.8391462 1.9207129 1.9489825 1.9597105 1.9859432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.80000 0.86000 8052 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849872 -3.3838741 -3.3811296 -3.3800317 -3.3766035 -3.3757775 -2.0033387 -2.0032441 -2.0032128 -2.0031847 -2.0031678 -2.0030875 -2.0023218 -2.0023021 -2.0022688 -2.0021601 -1.4586469 -0.4037387 -0.3888125 -0.3625733 -0.2488484 -0.2051354 0.2509245 0.2592533 0.3095189 0.3183216 0.3327386 0.3666186 0.3676542 0.4490480 0.4677470 0.4813349 0.4852190 0.5074214 0.5633721 0.5796651 0.6294486 0.7018844 0.7138674 0.7973317 0.8638134 0.8990606 0.9331245 0.9767444 1.0338806 1.0590264 1.0950298 1.1459466 1.1606882 1.1815452 1.1840553 1.1936398 1.2019272 1.2351263 1.2570459 1.2784671 1.3306663 1.3649480 1.4360609 1.4523345 1.5225969 1.5622911 1.5858437 1.6598170 1.6864868 1.7679348 1.7815607 1.8095674 1.9176102 1.9342742 1.9588187 1.9757321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 725.926 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.86000 8053 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850739 -3.3838653 -3.3811372 -3.3799449 -3.3766120 -3.3757694 -2.0033333 -2.0032410 -2.0032034 -2.0031844 -2.0031706 -2.0030770 -2.0022979 -2.0022800 -2.0022708 -2.0021487 -1.4587397 -0.4046280 -0.3843374 -0.3657452 -0.2489898 -0.2059040 0.2517161 0.2608956 0.3093870 0.3167864 0.3343427 0.3663234 0.3676281 0.4512163 0.4674278 0.4826071 0.4850982 0.5089427 0.5636409 0.5743206 0.6250818 0.7056235 0.7137471 0.7889923 0.8698853 0.9096148 0.9515237 0.9911790 1.0287776 1.0332961 1.0752661 1.1488116 1.1564679 1.1817938 1.1851921 1.1937017 1.1982613 1.2341173 1.2582364 1.2785315 1.3292054 1.3619304 1.4359228 1.4552249 1.5519962 1.5672022 1.6063311 1.6433521 1.6957254 1.7591559 1.7721697 1.7799007 1.9179437 1.9207615 1.9480615 1.9808707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.86000 8054 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851178 -3.3838605 -3.3811410 -3.3799004 -3.3766159 -3.3757649 -2.0033148 -2.0032256 -2.0031956 -2.0031825 -2.0031644 -2.0030761 -2.0022827 -2.0022730 -2.0022641 -2.0021453 -1.4587865 -0.4050828 -0.3811430 -0.3682729 -0.2490618 -0.2063001 0.2521339 0.2617387 0.3094189 0.3158767 0.3352513 0.3656860 0.3680886 0.4526719 0.4670089 0.4832601 0.4847992 0.5097724 0.5655357 0.5699007 0.6226797 0.7087251 0.7128127 0.7844469 0.8731682 0.9148377 0.9740328 0.9971744 1.0049895 1.0383988 1.0563011 1.1500951 1.1543460 1.1815370 1.1887621 1.1927676 1.1954481 1.2335079 1.2587788 1.2788059 1.3284301 1.3604531 1.4359248 1.4566620 1.5688539 1.5765729 1.6170579 1.6268182 1.7096590 1.7499420 1.7586372 1.7692172 1.9089244 1.9263845 1.9362753 1.9891136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.88000 8055 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838840 -3.3838174 -3.3812038 -3.3811353 -3.3764733 -3.3758978 -2.0033218 -2.0032394 -2.0032193 -2.0031343 -2.0031334 -2.0030513 -2.0023355 -2.0022666 -2.0022550 -2.0021418 -1.4572940 -0.4170092 -0.3905725 -0.3526415 -0.2461222 -0.1970788 0.2355595 0.2470335 0.3161538 0.3255081 0.3298105 0.3522966 0.3851832 0.4392653 0.4609359 0.4645667 0.4662473 0.4916048 0.5918562 0.6040414 0.6445079 0.6877222 0.7066583 0.8153217 0.8565292 0.8683312 0.9003991 0.9010480 1.0764771 1.1220083 1.1272069 1.1729146 1.1801004 1.1926045 1.2029295 1.2335143 1.2335630 1.2447209 1.2792363 1.2876706 1.3235371 1.3735447 1.3905009 1.4047991 1.4641658 1.4733990 1.5610276 1.6565278 1.7156808 1.8546926 1.8869344 1.8948367 1.9495585 1.9657307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.88000 8056 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841346 -3.3838186 -3.3811982 -3.3808847 -3.3765015 -3.3758712 -2.0033224 -2.0032412 -2.0032128 -2.0031408 -2.0031393 -2.0030518 -2.0023346 -2.0022653 -2.0022578 -2.0021443 -1.4575637 -0.4129138 -0.3931953 -0.3533472 -0.2467287 -0.1982286 0.2400130 0.2478101 0.3145674 0.3251586 0.3280827 0.3552333 0.3814739 0.4402994 0.4626318 0.4679412 0.4709006 0.4948565 0.5855318 0.6021818 0.6455141 0.6899752 0.7073195 0.8217258 0.8498681 0.8645485 0.8964314 0.9088232 1.0826728 1.1097200 1.1321386 1.1746704 1.1852536 1.1901793 1.1969417 1.2217534 1.2334492 1.2457345 1.2542861 1.2857653 1.3286004 1.3865379 1.3953371 1.4148178 1.4621031 1.4674363 1.5601680 1.6558640 1.7124237 1.8430272 1.8744064 1.9058179 1.9246989 1.9706542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 960.504 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.72000 0.88000 8057 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843862 -3.3837937 -3.3812194 -3.3806323 -3.3765267 -3.3758475 -2.0033263 -2.0032456 -2.0032044 -2.0031496 -2.0031415 -2.0030457 -2.0023293 -2.0022637 -2.0022576 -2.0021425 -1.4578085 -0.4084507 -0.3956133 -0.3546555 -0.2471461 -0.1995809 0.2443478 0.2490372 0.3130899 0.3251307 0.3263780 0.3579617 0.3780398 0.4414060 0.4638594 0.4711804 0.4753789 0.4979782 0.5780504 0.5996279 0.6437416 0.6916095 0.7085032 0.8304263 0.8411951 0.8619386 0.9018366 0.9195438 1.0826657 1.1020050 1.1352216 1.1729390 1.1779153 1.1893961 1.1921966 1.2115592 1.2301705 1.2350387 1.2497791 1.2831953 1.3289902 1.3856632 1.4088252 1.4326832 1.4586860 1.4787124 1.5609175 1.6566936 1.7083761 1.8278648 1.8517790 1.8950559 1.9247519 1.9748938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 628.456 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.74000 0.88000 8058 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846073 -3.3837706 -3.3812388 -3.3804107 -3.3765486 -3.3758269 -2.0033193 -2.0032327 -2.0032107 -2.0031473 -2.0031334 -2.0030395 -2.0023165 -2.0022735 -2.0022543 -2.0021344 -1.4580240 -0.4037905 -0.3976749 -0.3565696 -0.2474295 -0.2010000 0.2478299 0.2511495 0.3118317 0.3241835 0.3259244 0.3603950 0.3749575 0.4427790 0.4647378 0.4741636 0.4790685 0.5009163 0.5713852 0.5955415 0.6392048 0.6936287 0.7102997 0.8261010 0.8416746 0.8686150 0.9104656 0.9332669 1.0728206 1.1007506 1.1360822 1.1537415 1.1739483 1.1881510 1.1903227 1.2049600 1.2164721 1.2350937 1.2522054 1.2807990 1.3275053 1.3760450 1.4313380 1.4411535 1.4629267 1.5027667 1.5630944 1.6592164 1.7029736 1.8102156 1.8274867 1.8743660 1.9341284 1.9736095 1.9761832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 928.487 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.968 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.76000 0.88000 8059 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847942 -3.3837518 -3.3812553 -3.3802252 -3.3765673 -3.3758094 -2.0033296 -2.0032292 -2.0032038 -2.0031559 -2.0031505 -2.0030513 -2.0023109 -2.0022742 -2.0022572 -2.0021396 -1.4582061 -0.4006020 -0.3977636 -0.3590643 -0.2476211 -0.2023561 0.2499531 0.2542907 0.3108708 0.3222708 0.3267344 0.3624558 0.3723099 0.4445390 0.4652150 0.4767610 0.4815790 0.5036042 0.5664068 0.5902358 0.6330248 0.6965873 0.7121990 0.8115495 0.8516361 0.8813425 0.9201777 0.9495530 1.0604418 1.0939019 1.1282559 1.1377450 1.1725629 1.1835282 1.1888464 1.2007397 1.2086484 1.2347125 1.2545296 1.2792106 1.3254904 1.3676384 1.4404693 1.4461955 1.4836305 1.5312046 1.5669698 1.6631775 1.6945697 1.7923766 1.8041403 1.8529421 1.9343145 1.9610342 1.9692248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.88000 8060 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849439 -3.3837369 -3.3812686 -3.3800776 -3.3765821 -3.3757960 -2.0033385 -2.0032287 -2.0031984 -2.0031706 -2.0031617 -2.0030622 -2.0023210 -2.0022858 -2.0022606 -2.0021437 -1.4583515 -0.4015601 -0.3933072 -0.3620617 -0.2477504 -0.2035332 0.2514478 0.2573571 0.3102574 0.3203304 0.3278340 0.3640845 0.3701701 0.4467105 0.4651737 0.4788892 0.4827893 0.5059585 0.5636088 0.5843138 0.6265877 0.7001947 0.7140979 0.7979298 0.8606463 0.8973994 0.9309881 0.9674515 1.0492777 1.0751867 1.1061909 1.1404191 1.1700849 1.1805944 1.1869745 1.1985166 1.2039828 1.2336814 1.2566596 1.2785579 1.3235826 1.3610525 1.4404005 1.4517014 1.5131758 1.5553163 1.5760925 1.6661695 1.6852172 1.7768768 1.7854437 1.8262876 1.9287751 1.9491269 1.9681850 1.9914853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.88000 8061 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850515 -3.3837258 -3.3812786 -3.3799706 -3.3765928 -3.3757859 -2.0033380 -2.0032289 -2.0031913 -2.0031751 -2.0031699 -2.0030696 -2.0022988 -2.0022816 -2.0022595 -2.0021392 -1.4584574 -0.4025962 -0.3885814 -0.3653765 -0.2478348 -0.2044397 0.2525990 0.2597310 0.3099876 0.3185885 0.3289412 0.3652339 0.3686154 0.4491519 0.4645394 0.4804633 0.4829623 0.5078498 0.5631283 0.5783875 0.6210708 0.7036630 0.7161157 0.7864826 0.8677893 0.9125784 0.9450296 0.9853574 1.0413455 1.0488145 1.0859584 1.1442047 1.1660481 1.1814956 1.1862192 1.1973531 1.2000312 1.2322315 1.2583123 1.2786612 1.3221359 1.3564546 1.4402179 1.4552691 1.5437119 1.5653123 1.5965220 1.6557235 1.6875914 1.7655571 1.7727207 1.7960017 1.9268611 1.9340793 1.9619231 1.9922003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 0.88000 8062 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851170 -3.3837192 -3.3812842 -3.3799051 -3.3765996 -3.3757798 -2.0033306 -2.0032275 -2.0032013 -2.0031795 -2.0031691 -2.0030720 -2.0022859 -2.0022816 -2.0022700 -2.0021439 -1.4585218 -0.4032516 -0.3845582 -0.3685130 -0.2478833 -0.2050094 0.2533506 0.2612042 0.3099650 0.3173160 0.3297658 0.3658706 0.3677143 0.4513947 0.4635083 0.4814405 0.4826880 0.5090964 0.5647107 0.5729778 0.6173642 0.7060551 0.7180780 0.7785011 0.8724523 0.9219622 0.9650731 0.9995777 1.0208437 1.0399488 1.0664588 1.1473118 1.1620719 1.1845411 1.1863470 1.1948671 1.1975596 1.2310991 1.2595187 1.2789509 1.3211087 1.3536758 1.4402417 1.4573247 1.5687675 1.5717041 1.6157667 1.6362073 1.6991421 1.7581149 1.7650443 1.7685425 1.9184510 1.9332851 1.9508145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.84000 0.88000 8063 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851391 -3.3837172 -3.3812860 -3.3798827 -3.3766012 -3.3757777 -2.0033216 -2.0032253 -2.0031913 -2.0031772 -2.0031640 -2.0030726 -2.0022934 -2.0022719 -2.0022654 -2.0021406 -1.4585433 -0.4034737 -0.3827250 -0.3700459 -0.2478991 -0.2052035 0.2536127 0.2617015 0.3099980 0.3168358 0.3300724 0.3660439 0.3674500 0.4524108 0.4629188 0.4817705 0.4825302 0.5095351 0.5671080 0.5693219 0.6160577 0.7068717 0.7189877 0.7755563 0.8740870 0.9248596 0.9854707 0.9955418 1.0074623 1.0482818 1.0504060 1.1486834 1.1602841 1.1853506 1.1898933 1.1905604 1.1974458 1.2306568 1.2598427 1.2791072 1.3207683 1.3528175 1.4402924 1.4580062 1.5698078 1.5878589 1.6203714 1.6257865 1.7075807 1.7508710 1.7579064 1.7635836 1.9135399 1.9400177 1.9414689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.310 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.745 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.90000 8064 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837524 -3.3836809 -3.3813418 -3.3812683 -3.3764436 -3.3759263 -2.0033347 -2.0032305 -2.0032239 -2.0031421 -2.0031256 -2.0030465 -2.0022727 -2.0022451 -2.0022432 -2.0021261 -1.4570223 -0.4206998 -0.3880069 -0.3522433 -0.2453598 -0.1961546 0.2308460 0.2466270 0.3178285 0.3263936 0.3316370 0.3492528 0.3890669 0.4382234 0.4588468 0.4611805 0.4618329 0.4886307 0.5951678 0.6064192 0.6447739 0.6828058 0.7061284 0.8111918 0.8644943 0.8681042 0.8948406 0.9110652 1.0728288 1.1175528 1.1344608 1.1684838 1.1766531 1.1917737 1.2082885 1.2336935 1.2393925 1.2518421 1.2893446 1.3024786 1.3199793 1.3668959 1.3670641 1.4104065 1.4674469 1.4856933 1.5605808 1.6573834 1.7167351 1.8601948 1.8694001 1.9107125 1.9649897 1.9703446 1.9866230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.90000 8065 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840134 -3.3836829 -3.3813359 -3.3810082 -3.3764727 -3.3758982 -2.0033178 -2.0032316 -2.0032239 -2.0031390 -2.0031329 -2.0030514 -2.0023172 -2.0022626 -2.0022518 -2.0021358 -1.4572759 -0.4168893 -0.3905834 -0.3529197 -0.2460029 -0.1969761 0.2355344 0.2470827 0.3161142 0.3253709 0.3300218 0.3521751 0.3851838 0.4389863 0.4603956 0.4645720 0.4667310 0.4919250 0.5892658 0.6054270 0.6453280 0.6848633 0.7065700 0.8174560 0.8574379 0.8642546 0.9009771 0.9046817 1.0806332 1.1209680 1.1253701 1.1707296 1.1839033 1.1915864 1.2019808 1.2344415 1.2361925 1.2440638 1.2748554 1.2888968 1.3220845 1.3789009 1.3922239 1.4011917 1.4640565 1.4757383 1.5593127 1.6565486 1.7140677 1.8534246 1.8846155 1.8992334 1.9406506 1.9675997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.040 208.898 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.90000 8066 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842793 -3.3836570 -3.3813583 -3.3807420 -3.3764995 -3.3758730 -2.0033265 -2.0032348 -2.0032183 -2.0031446 -2.0031421 -2.0030449 -2.0023121 -2.0022598 -2.0022547 -2.0021363 -1.4575094 -0.4126407 -0.3930290 -0.3541926 -0.2464133 -0.1980873 0.2405386 0.2478712 0.3144775 0.3245383 0.3283540 0.3549279 0.3815483 0.4397567 0.4615405 0.4679073 0.4715529 0.4951623 0.5813157 0.6038820 0.6432887 0.6873741 0.7066666 0.8270708 0.8491912 0.8596123 0.9066852 0.9113764 1.0868634 1.1105427 1.1287537 1.1705216 1.1861890 1.1902900 1.1938373 1.2243890 1.2337994 1.2460030 1.2503089 1.2854201 1.3216598 1.3890718 1.4016331 1.4173656 1.4645945 1.4737019 1.5599403 1.6569192 1.7106078 1.8389060 1.8691926 1.9033426 1.9223818 1.9740550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.90000 8067 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845166 -3.3836327 -3.3813793 -3.3805042 -3.3765234 -3.3758507 -2.0033193 -2.0032343 -2.0032179 -2.0031470 -2.0031348 -2.0030379 -2.0023018 -2.0022630 -2.0022562 -2.0021341 -1.4577185 -0.4080445 -0.3952565 -0.3560679 -0.2466556 -0.1993581 0.2455216 0.2490592 0.3130418 0.3239258 0.3266014 0.3574370 0.3782375 0.4407710 0.4624011 0.4710499 0.4756637 0.4982958 0.5738742 0.6004418 0.6383509 0.6904313 0.7076310 0.8339143 0.8379492 0.8650988 0.9142760 0.9238577 1.0860926 1.1040679 1.1308247 1.1668840 1.1728448 1.1890422 1.1931108 1.2145685 1.2268378 1.2365565 1.2498974 1.2823375 1.3200154 1.3773618 1.4274039 1.4355317 1.4635620 1.4891522 1.5620340 1.6589659 1.7061491 1.8208672 1.8451908 1.8826713 1.9361582 1.9780635 1.9940272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.90000 8068 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847216 -3.3836121 -3.3813978 -3.3803007 -3.3765437 -3.3758317 -2.0033306 -2.0032319 -2.0032138 -2.0031541 -2.0031491 -2.0030393 -2.0023056 -2.0022711 -2.0022524 -2.0021331 -1.4578994 -0.4032528 -0.3971461 -0.3585276 -0.2467851 -0.2006551 0.2493191 0.2514288 0.3118916 0.3234045 0.3249242 0.3596244 0.3753292 0.4421804 0.4628866 0.4738696 0.4786767 0.5012547 0.5679385 0.5953900 0.6315361 0.6940436 0.7094571 0.8176608 0.8487962 0.8768953 0.9231174 0.9394360 1.0764149 1.1012284 1.1308140 1.1441570 1.1715498 1.1859889 1.1924231 1.2076861 1.2142842 1.2353374 1.2529876 1.2800302 1.3181514 1.3667702 1.4428658 1.4465476 1.4756929 1.5147312 1.5655191 1.6624262 1.6991209 1.8021025 1.8185110 1.8637179 1.9444509 1.9715696 1.9777345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.90000 8069 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848907 -3.3835952 -3.3814137 -3.3801335 -3.3765601 -3.3758164 -2.0033407 -2.0032330 -2.0032054 -2.0031612 -2.0031544 -2.0030538 -2.0023198 -2.0022785 -2.0022584 -2.0021403 -1.4580485 -0.3996582 -0.3973789 -0.3615134 -0.2468452 -0.2018541 0.2510613 0.2553964 0.3110923 0.3221901 0.3241719 0.3614316 0.3729013 0.4440755 0.4628471 0.4762592 0.4804006 0.5039417 0.5641368 0.5893525 0.6242354 0.6977556 0.7122177 0.8020276 0.8586417 0.8933372 0.9323969 0.9572523 1.0651674 1.0895137 1.1178164 1.1342004 1.1723135 1.1835471 1.1895594 1.2031626 1.2063855 1.2341496 1.2557527 1.2787939 1.3163914 1.3581262 1.4447160 1.4535109 1.5037234 1.5426271 1.5713255 1.6673849 1.6891164 1.7853982 1.7944912 1.8412395 1.9400792 1.9602798 1.9754283 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.78000 0.90000 8070 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850193 -3.3835822 -3.3814249 -3.3800060 -3.3765728 -3.3758043 -2.0033394 -2.0032275 -2.0031992 -2.0031700 -2.0031677 -2.0030576 -2.0023169 -2.0022892 -2.0022600 -2.0021396 -1.4581629 -0.4004196 -0.3929411 -0.3648946 -0.2468674 -0.2028485 0.2523618 0.2588852 0.3106611 0.3204620 0.3242409 0.3628082 0.3710293 0.4464488 0.4621160 0.4781371 0.4809637 0.5062235 0.5627635 0.5829900 0.6176280 0.7007722 0.7162788 0.7878396 0.8667828 0.9119347 0.9427061 0.9762042 1.0553568 1.0665035 1.0965094 1.1374429 1.1735517 1.1808007 1.1876603 1.2003131 1.2013448 1.2325008 1.2582074 1.2787394 1.3149406 1.3516954 1.4447706 1.4576359 1.5347623 1.5620832 1.5854384 1.6669266 1.6821703 1.7722085 1.7763830 1.8131325 1.9348322 1.9465033 1.9721050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.482 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.90000 8071 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851060 -3.3835733 -3.3814331 -3.3799199 -3.3765814 -3.3757962 -2.0033405 -2.0032280 -2.0031934 -2.0031741 -2.0031685 -2.0030670 -2.0023003 -2.0022846 -2.0022588 -2.0021385 -1.4582405 -0.4012344 -0.3884593 -0.3683581 -0.2468723 -0.2035571 0.2533370 0.2613613 0.3105383 0.3189562 0.3244850 0.3637240 0.3697622 0.4491048 0.4606664 0.4794258 0.4808441 0.5079135 0.5637286 0.5768582 0.6126361 0.7026255 0.7213138 0.7761047 0.8726925 0.9271815 0.9575881 0.9944980 1.0379482 1.0492788 1.0768903 1.1406546 1.1729401 1.1813639 1.1874364 1.1966190 1.1987709 1.2308805 1.2599286 1.2790794 1.3139112 1.3475134 1.4448846 1.4603737 1.5641954 1.5690881 1.6077020 1.6497337 1.6902246 1.7631296 1.7651096 1.7835498 1.9272841 1.9398668 1.9630066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.82000 0.90000 8072 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851495 -3.3835685 -3.3814371 -3.3798758 -3.3765859 -3.3757921 -2.0033294 -2.0032334 -2.0032035 -2.0031811 -2.0031587 -2.0030649 -2.0022911 -2.0022840 -2.0022638 -2.0021428 -1.4582797 -0.4016610 -0.3852701 -0.3710172 -0.2468721 -0.2039250 0.2538674 0.2626394 0.3105696 0.3180597 0.3246686 0.3641756 0.3691309 0.4513364 0.4590583 0.4800870 0.4806201 0.5088188 0.5665505 0.5714938 0.6099476 0.7034484 0.7253424 0.7688043 0.8758406 0.9341565 0.9797949 1.0048153 1.0128796 1.0485776 1.0598988 1.1424755 1.1709504 1.1856000 1.1875876 1.1917762 1.1981108 1.2299389 1.2610024 1.2796137 1.3133612 1.3453232 1.4450035 1.4617267 1.5713154 1.5888310 1.6233588 1.6303655 1.7004503 1.7572701 1.7601119 1.7616393 1.9185102 1.9446430 1.9530964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.92000 8073 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836158 -3.3835397 -3.3814854 -3.3814072 -3.3764128 -3.3759558 -2.0033357 -2.0032383 -2.0032242 -2.0031409 -2.0031150 -2.0030240 -2.0022720 -2.0022485 -2.0022403 -2.0021195 -1.4567711 -0.4240691 -0.3855217 -0.3518751 -0.2445412 -0.1956267 0.2262662 0.2465081 0.3196067 0.3276808 0.3333182 0.3462572 0.3930779 0.4374131 0.4568296 0.4573688 0.4578478 0.4856010 0.5966620 0.6085645 0.6462440 0.6790116 0.7048961 0.8078569 0.8691271 0.8723679 0.8897844 0.9235413 1.0686448 1.1073800 1.1447571 1.1637805 1.1709905 1.1895739 1.2124432 1.2304279 1.2415254 1.2649854 1.2908245 1.3110546 1.3299882 1.3469682 1.3595221 1.4188556 1.4742625 1.4998084 1.5606016 1.6585952 1.7168353 1.8370191 1.8744366 1.9226270 1.9577910 1.9721302 1.9944731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1085.536 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.093 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.02000 0.66000 0.92000 8074 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838857 -3.3835427 -3.3814783 -3.3811380 -3.3764429 -3.3759262 -2.0033202 -2.0032322 -2.0032235 -2.0031377 -2.0031219 -2.0030438 -2.0023096 -2.0022623 -2.0022427 -2.0021289 -1.4570042 -0.4205880 -0.3879956 -0.3525159 -0.2452713 -0.1960510 0.2308735 0.2466279 0.3177681 0.3262792 0.3318546 0.3491401 0.3890456 0.4378846 0.4580929 0.4612019 0.4626218 0.4888553 0.5919696 0.6083658 0.6459557 0.6801479 0.7053501 0.8136782 0.8620851 0.8687497 0.8949898 0.9139909 1.0769502 1.1142661 1.1347341 1.1658907 1.1804781 1.1901954 1.2071429 1.2353087 1.2400797 1.2522607 1.2852058 1.3028757 1.3180254 1.3644604 1.3770925 1.4077087 1.4682738 1.4875131 1.5591912 1.6574088 1.7152765 1.8612974 1.8685376 1.9079692 1.9605849 1.9683359 1.9898155 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.92000 8075 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841657 -3.3835160 -3.3815021 -3.3808588 -3.3764709 -3.3759000 -2.0033309 -2.0032360 -2.0032254 -2.0031473 -2.0031378 -2.0030518 -2.0023114 -2.0022623 -2.0022451 -2.0021319 -1.4572218 -0.4166180 -0.3904019 -0.3537475 -0.2457215 -0.1968458 0.2360717 0.2470833 0.3159689 0.3248509 0.3303302 0.3518945 0.3852218 0.4382845 0.4591665 0.4645848 0.4677701 0.4921076 0.5840552 0.6079878 0.6434142 0.6828181 0.7044528 0.8236727 0.8568799 0.8609340 0.9031786 0.9138090 1.0850079 1.1186737 1.1248509 1.1656884 1.1873573 1.1899787 1.1989544 1.2356967 1.2373871 1.2430829 1.2670625 1.2904693 1.3153857 1.3893889 1.3942337 1.4035186 1.4687183 1.4787947 1.5595202 1.6574932 1.7124843 1.8507223 1.8793409 1.9001162 1.9272908 1.9738039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.92000 8076 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844183 -3.3834905 -3.3815246 -3.3806054 -3.3764964 -3.3758759 -2.0033288 -2.0032356 -2.0032233 -2.0031483 -2.0031326 -2.0030437 -2.0022992 -2.0022531 -2.0022466 -2.0021331 -1.4574199 -0.4122317 -0.3926575 -0.3555763 -0.2459632 -0.1978895 0.2416544 0.2478812 0.3143523 0.3234652 0.3286657 0.3544504 0.3816947 0.4388907 0.4600415 0.4678493 0.4722793 0.4953321 0.5761740 0.6053708 0.6379964 0.6867055 0.7041974 0.8351059 0.8429711 0.8634028 0.9146828 0.9196021 1.0911224 1.1114817 1.1252339 1.1655119 1.1813492 1.1888049 1.1944366 1.2236926 1.2335718 1.2465035 1.2471473 1.2850890 1.3132195 1.3805274 1.4175240 1.4286227 1.4688285 1.4820404 1.5616884 1.6589024 1.7089101 1.8329830 1.8621827 1.8896502 1.9284421 1.9797059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.92000 8077 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846396 -3.3834681 -3.3815446 -3.3803845 -3.3765181 -3.3758552 -2.0033249 -2.0032324 -2.0032253 -2.0031497 -2.0031368 -2.0030373 -2.0022884 -2.0022705 -2.0022442 -2.0021259 -1.4575946 -0.4075237 -0.3946834 -0.3579904 -0.2460614 -0.1990517 0.2472764 0.2490264 0.3130171 0.3221715 0.3268408 0.3567401 0.3785390 0.4398764 0.4605882 0.4708540 0.4757889 0.4984662 0.5695129 0.6007213 0.6305535 0.6911122 0.7052760 0.8259518 0.8470640 0.8732328 0.9272284 0.9297402 1.0897405 1.1057602 1.1257683 1.1580205 1.1683581 1.1856947 1.1963804 1.2131935 1.2228576 1.2391289 1.2511077 1.2815936 1.3113838 1.3678526 1.4408178 1.4473386 1.4721302 1.5005034 1.5651205 1.6618959 1.7035126 1.8129254 1.8356249 1.8714582 1.9445064 1.9805285 1.9875649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.147 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.92000 8078 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834493 -3.3815614 -3.3801990 -3.3765369 -3.3758379 -2.0033364 -2.0032306 -2.0032140 -2.0031612 -2.0031466 -2.0030381 -2.0022910 -2.0022717 -2.0022477 -2.0021294 -1.4577425 -0.4026359 -0.3963867 -0.3609456 -0.2460714 -0.2002029 0.2500616 0.2529378 0.3120299 0.3210176 0.3249097 0.3587017 0.3758383 0.4413558 0.4606397 0.4734842 0.4780448 0.5014154 0.5648119 0.5946859 0.6224427 0.6949820 0.7082606 0.8092681 0.8576963 0.8885557 0.9359638 0.9468733 1.0804759 1.1001894 1.1243251 1.1347740 1.1684762 1.1844997 1.1953466 1.2053389 1.2118863 1.2373321 1.2545528 1.2796276 1.3098047 1.3571376 1.4488263 1.4563196 1.4949232 1.5270597 1.5700972 1.6663642 1.6950252 1.7940018 1.8082581 1.8530795 1.9490124 1.9672439 1.9828392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 0.92000 8079 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849768 -3.3834343 -3.3815749 -3.3800515 -3.3765513 -3.3758243 -2.0033398 -2.0032290 -2.0032061 -2.0031674 -2.0031627 -2.0030553 -2.0023063 -2.0022963 -2.0022466 -2.0021354 -1.4578608 -0.3985639 -0.3968749 -0.3643449 -0.2460374 -0.2012270 0.2513310 0.2577517 0.3114189 0.3200672 0.3229900 0.3602805 0.3736633 0.4433963 0.4599974 0.4756367 0.4790745 0.5040451 0.5625266 0.5879944 0.6148178 0.6974234 0.7137376 0.7932947 0.8667725 0.9079036 0.9446021 0.9658991 1.0700619 1.0835096 1.1069422 1.1306817 1.1703133 1.1847834 1.1920134 1.1999161 1.2047226 1.2354992 1.2576321 1.2789674 1.3084324 1.3486706 1.4497589 1.4612688 1.5257611 1.5536091 1.5783550 1.6722283 1.6831173 1.7780408 1.7858001 1.8288941 1.9425157 1.9559474 1.9798385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.92000 8080 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3834234 -3.3815851 -3.3799447 -3.3765622 -3.3758142 -2.0033452 -2.0032356 -2.0032051 -2.0031753 -2.0031615 -2.0030675 -2.0022823 -2.0022802 -2.0022473 -2.0021320 -1.4579470 -0.3990731 -0.3925979 -0.3679773 -0.2459915 -0.2020290 0.2524028 0.2615754 0.3111509 0.3193786 0.3212608 0.3614313 0.3720752 0.4459659 0.4585025 0.4772316 0.4792232 0.5061682 0.5627281 0.5812662 0.6085978 0.6986361 0.7211870 0.7786738 0.8738056 0.9282312 0.9544156 0.9855523 1.0550376 1.0631396 1.0871269 1.1335504 1.1745246 1.1848117 1.1887035 1.1962199 1.1995332 1.2336106 1.2600056 1.2790963 1.3073358 1.3426880 1.4499082 1.4647294 1.5560858 1.5686944 1.5967430 1.6633887 1.6832753 1.7664700 1.7702096 1.8003121 1.9349530 1.9459523 1.9725920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.92000 8081 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851502 -3.3834165 -3.3815909 -3.3798794 -3.3765683 -3.3758080 -2.0033394 -2.0032324 -2.0032022 -2.0031743 -2.0031573 -2.0030655 -2.0022812 -2.0022776 -2.0022440 -2.0021317 -1.4579995 -0.3996694 -0.3885882 -0.3713081 -0.2459557 -0.2025380 0.2531300 0.2640378 0.3111127 0.3190342 0.3199426 0.3621313 0.3711096 0.4488539 0.4562568 0.4782195 0.4790420 0.5075713 0.5651255 0.5750066 0.6045199 0.6991771 0.7290871 0.7665875 0.8783270 0.9418885 0.9711991 1.0034866 1.0269796 1.0547908 1.0710263 1.1357724 1.1792205 1.1829092 1.1884464 1.1929714 1.1960941 1.2321859 1.2618544 1.2797544 1.3066421 1.3391349 1.4500840 1.4667390 1.5734156 1.5836837 1.6179068 1.6437081 1.6926428 1.7591596 1.7613699 1.7737654 1.9241242 1.9471483 1.9633252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 655.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.92000 8082 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851720 -3.3834140 -3.3815930 -3.3798577 -3.3765698 -3.3758059 -2.0033438 -2.0032294 -2.0031963 -2.0031671 -2.0031546 -2.0030595 -2.0023061 -2.0022681 -2.0022381 -2.0021273 -1.4580171 -0.3998758 -0.3867721 -0.3728900 -0.2459425 -0.2027125 0.2533875 0.2648887 0.3111317 0.3190734 0.3193023 0.3623660 0.3707896 0.4508028 0.4545132 0.4785507 0.4789448 0.5080639 0.5684183 0.5704442 0.6030989 0.6993319 0.7333482 0.7609441 0.8798979 0.9455745 0.9936546 0.9992631 1.0149803 1.0498107 1.0646309 1.1366003 1.1808027 1.1832088 1.1890582 1.1901401 1.1951170 1.2316545 1.2624978 1.2803086 1.3064607 1.3379415 1.4501354 1.4673253 1.5749479 1.5992511 1.6271343 1.6302270 1.6980488 1.7566533 1.7581547 1.7615702 1.9195697 1.9517664 1.9563526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1621.214 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.62000 0.94000 8083 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834751 -3.3833945 -3.3816329 -3.3815504 -3.3763812 -3.3759864 -2.0033466 -2.0032547 -2.0032263 -2.0031440 -2.0031122 -2.0030352 -2.0022796 -2.0022556 -2.0022372 -2.0021199 -1.4565445 -0.4270798 -0.3831747 -0.3515428 -0.2436001 -0.1955683 0.2220487 0.2467325 0.3214830 0.3290865 0.3348173 0.3433320 0.3972165 0.4368346 0.4528585 0.4546118 0.4549680 0.4825998 0.5959091 0.6105474 0.6488670 0.6770185 0.7028393 0.8054819 0.8714290 0.8797001 0.8859406 0.9375822 1.0642707 1.0965920 1.1525763 1.1587094 1.1637900 1.1862286 1.2156781 1.2247237 1.2450738 1.2763381 1.2921830 1.3064732 1.3238667 1.3517658 1.3586161 1.4308524 1.4839926 1.5155910 1.5613652 1.6600481 1.7146816 1.8101449 1.8810210 1.9272621 1.9307043 1.9829414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.94000 8084 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837532 -3.3833984 -3.3816251 -3.3812720 -3.3764123 -3.3759562 -2.0033356 -2.0032383 -2.0032242 -2.0031408 -2.0031144 -2.0030233 -2.0022718 -2.0022484 -2.0022402 -2.0021193 -1.4567531 -0.4239631 -0.3854937 -0.3521423 -0.2444636 -0.1955397 0.2263347 0.2464754 0.3195218 0.3275860 0.3335423 0.3461551 0.3930513 0.4369975 0.4555518 0.4578844 0.4587933 0.4857440 0.5931897 0.6107746 0.6475871 0.6766798 0.7035173 0.8106871 0.8638899 0.8769828 0.8899188 0.9255580 1.0725125 1.1043545 1.1444849 1.1604519 1.1752650 1.1877328 1.2119714 1.2314543 1.2425476 1.2652180 1.2866579 1.3112459 1.3255320 1.3484754 1.3679500 1.4168244 1.4757355 1.5010710 1.5597680 1.6586726 1.7156048 1.8382004 1.8737612 1.9174040 1.9573624 1.9782427 1.9841539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.539 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.872 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.66000 0.94000 8085 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840443 -3.3833706 -3.3816499 -3.3809815 -3.3764412 -3.3759276 -2.0033206 -2.0032318 -2.0032239 -2.0031369 -2.0031174 -2.0030299 -2.0023081 -2.0022618 -2.0022428 -2.0021244 -1.4569504 -0.4203154 -0.3878063 -0.3533267 -0.2449988 -0.1959512 0.2314175 0.2465667 0.3175598 0.3258586 0.3322123 0.3488897 0.3890425 0.4370030 0.4567160 0.4612720 0.4640757 0.4889388 0.5859393 0.6116249 0.6442702 0.6787724 0.7018749 0.8209084 0.8569386 0.8717941 0.8967396 0.9217400 1.0810857 1.1114916 1.1348190 1.1600057 1.1848696 1.1873942 1.2050975 1.2373095 1.2410156 1.2501241 1.2757020 1.3032844 1.3113444 1.3730226 1.3927528 1.4020066 1.4739520 1.4895574 1.5598273 1.6584027 1.7142193 1.8617006 1.8676125 1.8990221 1.9442365 1.9729720 1.9956719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.94000 8086 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843123 -3.3833441 -3.3816742 -3.3807147 -3.3764680 -3.3759026 -2.0033337 -2.0032349 -2.0032299 -2.0031460 -2.0031321 -2.0030452 -2.0023098 -2.0022615 -2.0022457 -2.0021317 -1.4571327 -0.4161993 -0.3900297 -0.3551033 -0.2452810 -0.1966958 0.2371571 0.2470237 0.3157599 0.3239546 0.3307065 0.3514686 0.3853050 0.4371759 0.4576377 0.4646046 0.4689261 0.4921553 0.5780095 0.6100779 0.6382257 0.6829455 0.7003701 0.8331731 0.8494574 0.8667623 0.9068665 0.9253841 1.0891789 1.1160898 1.1251892 1.1596201 1.1838016 1.1934604 1.1942472 1.2330499 1.2373758 1.2446162 1.2586575 1.2914143 1.3076300 1.3861820 1.4033823 1.4204748 1.4754794 1.4833977 1.5617587 1.6593638 1.7114300 1.8462146 1.8734510 1.8931954 1.9180538 1.9801564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1063.684 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.70000 0.94000 8087 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845499 -3.3833201 -3.3816957 -3.3804766 -3.3764918 -3.3758798 -2.0033260 -2.0032327 -2.0032258 -2.0031543 -2.0031270 -2.0030346 -2.0022905 -2.0022586 -2.0022483 -2.0021300 -1.4572965 -0.4116933 -0.3920852 -0.3574628 -0.2453821 -0.1976489 0.2433307 0.2478136 0.3142369 0.3219327 0.3289904 0.3538332 0.3819184 0.4377020 0.4582703 0.4677566 0.4729005 0.4953628 0.5708947 0.6060447 0.6301203 0.6880777 0.7002545 0.8348003 0.8463119 0.8718280 0.9202961 0.9324826 1.0951168 1.1121484 1.1217995 1.1592559 1.1749570 1.1838433 1.1976533 1.2188016 1.2309007 1.2457843 1.2491596 1.2849462 1.3056962 1.3715744 1.4325202 1.4453740 1.4749298 1.4917260 1.5653814 1.6616828 1.7073131 1.8255654 1.8532719 1.8765279 1.9324702 1.9834947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.721 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.442 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.94000 8088 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847556 -3.3832999 -3.3817144 -3.3802735 -3.3765120 -3.3758612 -2.0033364 -2.0032319 -2.0032287 -2.0031580 -2.0031391 -2.0030364 -2.0022932 -2.0022739 -2.0022464 -2.0021282 -1.4574385 -0.4068988 -0.3939009 -0.3603720 -0.2453670 -0.1986819 0.2488312 0.2496433 0.3130610 0.3198534 0.3270796 0.3559245 0.3789524 0.4387024 0.4584529 0.4705881 0.4757024 0.4984720 0.5654667 0.6001724 0.6212291 0.6921273 0.7029262 0.8185635 0.8576410 0.8845911 0.9366584 0.9406727 1.0933318 1.1068093 1.1200855 1.1473433 1.1637661 1.1825219 1.1990765 1.2070707 1.2194412 1.2423243 1.2530559 1.2812875 1.3042444 1.3586853 1.4511364 1.4587649 1.4881785 1.5123551 1.5702502 1.6652222 1.7008001 1.8045060 1.8245972 1.8610981 1.9477571 1.9738686 1.9905086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 936.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.74000 0.94000 8089 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849247 -3.3832832 -3.3817299 -3.3801065 -3.3765289 -3.3758457 -2.0033432 -2.0032368 -2.0032244 -2.0031713 -2.0031461 -2.0030358 -2.0022937 -2.0022765 -2.0022485 -2.0021294 -1.4575558 -0.4019592 -0.3954042 -0.3637562 -0.2452905 -0.1996720 0.2499742 0.2556762 0.3122675 0.3178292 0.3250650 0.3576834 0.3764902 0.4402677 0.4579908 0.4729971 0.4772506 0.5013683 0.5623264 0.5932643 0.6126617 0.6937368 0.7093698 0.8019228 0.8676208 0.9027287 0.9488313 0.9552631 1.0842113 1.0978505 1.1152293 1.1269863 1.1650834 1.1834103 1.1972988 1.1995856 1.2099462 1.2403969 1.2566824 1.2797261 1.3030471 1.3480327 1.4550196 1.4651906 1.5171241 1.5396459 1.5767340 1.6706163 1.6907544 1.7860279 1.7986025 1.8417777 1.9485296 1.9612119 1.9863745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.342 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.76000 0.94000 8090 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850533 -3.3832699 -3.3817415 -3.3799788 -3.3765411 -3.3758335 -2.0033379 -2.0032316 -2.0032115 -2.0031723 -2.0031526 -2.0030335 -2.0022844 -2.0022811 -2.0022463 -2.0021254 -1.4576460 -0.3974349 -0.3961822 -0.3674662 -0.2451962 -0.2005131 0.2510514 0.2609808 0.3118096 0.3160598 0.3230975 0.3590573 0.3745899 0.4424392 0.4566915 0.4748894 0.4777752 0.5038747 0.5617170 0.5860467 0.6052967 0.6941508 0.7182082 0.7858347 0.8756794 0.9244152 0.9566152 0.9751878 1.0708566 1.0793907 1.0968990 1.1264541 1.1687184 1.1852043 1.1924648 1.1969359 1.2023343 1.2383799 1.2599496 1.2796709 1.3020175 1.3400638 1.4550759 1.4696674 1.5479189 1.5642861 1.5877349 1.6761281 1.6780399 1.7711383 1.7790466 1.8162648 1.9411212 1.9512688 1.9799509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 936.538 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.960 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.78000 0.94000 8091 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851403 -3.3832608 -3.3817501 -3.3798932 -3.3765494 -3.3758253 -2.0033457 -2.0032345 -2.0032064 -2.0031664 -2.0031522 -2.0030614 -2.0022893 -2.0022826 -2.0022397 -2.0021282 -1.4577072 -0.3975372 -0.3923594 -0.3711640 -0.2451162 -0.2011219 0.2518947 0.2650077 0.3115173 0.3148473 0.3214179 0.3600010 0.3732984 0.4451710 0.4544932 0.4761839 0.4777433 0.5057559 0.5634908 0.5790609 0.5998726 0.6942278 0.7284149 0.7708238 0.8814299 0.9456004 0.9661832 0.9951362 1.0448173 1.0650271 1.0824343 1.1286009 1.1734648 1.1864590 1.1901690 1.1940822 1.1959997 1.2364945 1.2624590 1.2802947 1.3012341 1.3346464 1.4550742 1.4723617 1.5744877 1.5777338 1.6082182 1.6578980 1.6864175 1.7608138 1.7665542 1.7889127 1.9300755 1.9483724 1.9711047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.80000 0.94000 8092 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832564 -3.3817544 -3.3798491 -3.3765532 -3.3758212 -2.0033356 -2.0032384 -2.0032042 -2.0031654 -2.0031483 -2.0030647 -2.0022853 -2.0022835 -2.0022390 -2.0021286 -1.4577381 -0.3979212 -0.3891997 -0.3739290 -0.2450710 -0.2014404 0.2523598 0.2672073 0.3112780 0.3143689 0.3203902 0.3604800 0.3726483 0.4482940 0.4515953 0.4768500 0.4776168 0.5067768 0.5671945 0.5727897 0.5969895 0.6942276 0.7385995 0.7582303 0.8844503 0.9556881 0.9863772 1.0099180 1.0172533 1.0517473 1.0756427 1.1298428 1.1777579 1.1870880 1.1901875 1.1909985 1.1919287 1.2354136 1.2638889 1.2808335 1.3007423 1.3319053 1.4551809 1.4736495 1.5793102 1.5993698 1.6252568 1.6397115 1.6935246 1.7554392 1.7603201 1.7687240 1.9218103 1.9517349 1.9628686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.541 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 831.392 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.973 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 0.96000 8093 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833308 -3.3832463 -3.3817836 -3.3816975 -3.3763489 -3.3760179 -2.0033621 -2.0032600 -2.0032273 -2.0031481 -2.0030774 -2.0030392 -2.0022835 -2.0022565 -2.0022095 -2.0021248 -1.4563462 -0.4297008 -0.3810202 -0.3512517 -0.2424804 -0.1960318 0.2183675 0.2473453 0.3234445 0.3303568 0.3360956 0.3404958 0.4014669 0.4364859 0.4483100 0.4515733 0.4533209 0.4796854 0.5931270 0.6124413 0.6518427 0.6775313 0.6998919 0.8041304 0.8749559 0.8833717 0.8864415 0.9526748 1.0598768 1.0855881 1.1532379 1.1545100 1.1590488 1.1818939 1.2184964 1.2188392 1.2480427 1.2828286 1.2918324 1.2934183 1.3242994 1.3440036 1.3777553 1.4482056 1.4960048 1.5331792 1.5631823 1.6617308 1.7074216 1.7876309 1.8863311 1.8953978 1.9348202 1.9984760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.697 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.348 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.946 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 0.96000 8094 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3836156 -3.3832512 -3.3817754 -3.3814119 -3.3763808 -3.3759870 -2.0033440 -2.0032582 -2.0032269 -2.0031464 -2.0030921 -2.0030348 -2.0022800 -2.0022556 -2.0022312 -2.0021198 -1.4565266 -0.4269777 -0.3831344 -0.3518052 -0.2435187 -0.1955094 0.2221464 0.2466770 0.3213620 0.3290128 0.3350516 0.3432436 0.3971729 0.4363065 0.4523524 0.4546882 0.4557444 0.4826734 0.5926803 0.6125870 0.6499493 0.6753138 0.7009653 0.8085602 0.8664164 0.8838595 0.8872039 0.9389341 1.0676748 1.0939920 1.1511589 1.1549300 1.1688525 1.1842271 1.2154126 1.2259177 1.2461069 1.2763519 1.2858476 1.3104586 1.3189708 1.3584205 1.3601224 1.4296388 1.4858639 1.5164896 1.5609926 1.6601458 1.7137919 1.8109365 1.8809794 1.9204342 1.9325060 1.9886982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 0.96000 8095 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3839175 -3.3832227 -3.3818017 -3.3811105 -3.3764109 -3.3759571 -2.0033298 -2.0032499 -2.0032363 -2.0031429 -2.0031133 -2.0030266 -2.0023110 -2.0022720 -2.0022442 -2.0021206 -1.4566995 -0.4236882 -0.3853021 -0.3529376 -0.2441816 -0.1954825 0.2268697 0.2463578 0.3192349 0.3272581 0.3339602 0.3459366 0.3929927 0.4358891 0.4541613 0.4580167 0.4605542 0.4857421 0.5867511 0.6143933 0.6458399 0.6761808 0.6988721 0.8187696 0.8575709 0.8830086 0.8915325 0.9314621 1.0760804 1.1024386 1.1434824 1.1536526 1.1806415 1.1835889 1.2100698 1.2333285 1.2439660 1.2625650 1.2768511 1.3058725 1.3215449 1.3592303 1.3839865 1.4123101 1.4819008 1.5024496 1.5606466 1.6595831 1.7148938 1.8397226 1.8731608 1.9048329 1.9554747 1.9643093 1.9937830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 0.96000 8096 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841986 -3.3831945 -3.3818273 -3.3808304 -3.3764389 -3.3759303 -2.0033342 -2.0032502 -2.0032343 -2.0031475 -2.0031187 -2.0030275 -2.0023156 -2.0022709 -2.0022475 -2.0021252 -1.4568618 -0.4198857 -0.3874413 -0.3546560 -0.2445446 -0.1958627 0.2324590 0.2464267 0.3172516 0.3251305 0.3326692 0.3485172 0.3890570 0.4356256 0.4552142 0.4613753 0.4656103 0.4888798 0.5791933 0.6141520 0.6390849 0.6798966 0.6963325 0.8317885 0.8513282 0.8768204 0.8999745 0.9323195 1.0845625 1.1097766 1.1345087 1.1529098 1.1809615 1.1905054 1.2016423 1.2376845 1.2412762 1.2476726 1.2647380 1.3017456 1.3054318 1.3879772 1.3949727 1.4114825 1.4824482 1.4918021 1.5625141 1.6601112 1.7135000 1.8601546 1.8672205 1.8874681 1.9274492 1.9726170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 0.96000 8097 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844523 -3.3831694 -3.3818506 -3.3805774 -3.3764642 -3.3759063 -2.0033419 -2.0032498 -2.0032334 -2.0031534 -2.0031184 -2.0030389 -2.0023113 -2.0022595 -2.0022474 -2.0021329 -1.4570100 -0.4156391 -0.3894720 -0.3569537 -0.2446841 -0.1965376 0.2387552 0.2468705 0.3155395 0.3226654 0.3311206 0.3509333 0.3854479 0.4356878 0.4559320 0.4646202 0.4700015 0.4920622 0.5719114 0.6110508 0.6302711 0.6853471 0.6949123 0.8415764 0.8463512 0.8749011 0.9118390 0.9382165 1.0924282 1.1139703 1.1255708 1.1526568 1.1790428 1.1875702 1.1967293 1.2253449 1.2368837 1.2474389 1.2525573 1.2919149 1.3012943 1.3783386 1.4198761 1.4393936 1.4821022 1.4904135 1.5661478 1.6618596 1.7106195 1.8399418 1.8672209 1.8802104 1.9145603 1.9805637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.70000 0.96000 8098 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846747 -3.3831470 -3.3818709 -3.3803568 -3.3764862 -3.3758850 -2.0033349 -2.0032383 -2.0032364 -2.0031606 -2.0031274 -2.0030345 -2.0022968 -2.0022826 -2.0022485 -2.0021281 -1.4571413 -0.4110342 -0.3913199 -0.3598048 -0.2446721 -0.1973825 0.2455166 0.2476248 0.3141813 0.3199118 0.3293192 0.3531310 0.3822316 0.4361971 0.4562488 0.4676172 0.4733367 0.4952369 0.5659657 0.6055945 0.6206069 0.6893230 0.6970975 0.8283771 0.8582435 0.8828611 0.9269171 0.9460011 1.0981728 1.1117348 1.1192365 1.1512337 1.1673951 1.1786960 1.2000390 1.2102771 1.2272824 1.2475663 1.2518093 1.2850376 1.2999964 1.3633950 1.4478201 1.4596797 1.4861782 1.5021249 1.5712160 1.6645316 1.7058637 1.8171441 1.8423746 1.8655857 1.9338855 1.9784546 1.9986891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 0.96000 8099 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848628 -3.3831287 -3.3818881 -3.3801711 -3.3765047 -3.3758681 -2.0033421 -2.0032415 -2.0032359 -2.0031692 -2.0031364 -2.0030351 -2.0022994 -2.0022825 -2.0022513 -2.0021289 -1.4572527 -0.4061831 -0.3929196 -0.3631508 -0.2445730 -0.1982730 0.2485647 0.2524273 0.3132153 0.3169540 0.3273322 0.3550485 0.3794939 0.4372432 0.4559846 0.4702436 0.4754478 0.4982947 0.5620775 0.5986410 0.6111576 0.6896352 0.7045094 0.8123418 0.8691697 0.8982463 0.9446966 0.9540712 1.0960566 1.1072098 1.1140106 1.1353497 1.1594520 1.1793159 1.1979915 1.2013312 1.2176348 1.2457947 1.2557086 1.2815449 1.2989941 1.3504152 1.4601412 1.4677336 1.5095763 1.5248333 1.5775210 1.6686280 1.6984178 1.7961754 1.8137895 1.8507603 1.9467921 1.9655736 1.9916089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 0.96000 8100 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850117 -3.3831135 -3.3819025 -3.3800238 -3.3765194 -3.3758544 -2.0033414 -2.0032368 -2.0032366 -2.0031758 -2.0031451 -2.0030314 -2.0022959 -2.0022857 -2.0022507 -2.0021261 -1.4573421 -0.4012454 -0.3942124 -0.3668807 -0.2444403 -0.1990949 0.2495585 0.2590417 0.3125003 0.3140882 0.3252949 0.3566275 0.3772917 0.4388858 0.4549549 0.4723992 0.4764283 0.5010874 0.5606569 0.5910450 0.6027340 0.6891634 0.7140704 0.7959461 0.8781909 0.9187228 0.9615666 0.9643459 1.0847843 1.0955775 1.1053339 1.1206589 1.1620416 1.1801452 1.1911749 1.2000415 1.2099996 1.2439778 1.2594673 1.2805693 1.2980375 1.3399767 1.4602391 1.4746106 1.5399094 1.5525910 1.5852738 1.6741070 1.6873698 1.7784475 1.7903778 1.8297740 1.9450142 1.9548298 1.9848037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.16000 0.76000 0.96000 8101 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851203 -3.3831027 -3.3819128 -3.3799166 -3.3765293 -3.3758443 -2.0033420 -2.0032377 -2.0032309 -2.0031658 -2.0031456 -2.0030351 -2.0023003 -2.0022925 -2.0022436 -2.0021237 -1.4574073 -0.3965587 -0.3950794 -0.3707679 -0.2443158 -0.1997533 0.2504327 0.2647821 0.3105925 0.3129733 0.3234212 0.3578077 0.3756827 0.4411289 0.4530640 0.4740048 0.4766572 0.5033917 0.5617168 0.5834536 0.5960398 0.6887034 0.7249571 0.7799520 0.8850336 0.9423349 0.9682563 0.9848499 1.0630227 1.0761745 1.0939783 1.1212004 1.1666355 1.1790500 1.1899433 1.1968029 1.2045939 1.2418598 1.2627974 1.2811736 1.2972056 1.3323395 1.4598278 1.4783631 1.5690334 1.5750997 1.5984653 1.6701886 1.6829603 1.7650928 1.7738889 1.8041539 1.9354210 1.9492240 1.9762050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 0.96000 8102 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851857 -3.3830959 -3.3819192 -3.3798519 -3.3765354 -3.3758378 -2.0033446 -2.0032404 -2.0032124 -2.0031654 -2.0031437 -2.0030612 -2.0022993 -2.0022891 -2.0022426 -2.0021293 -1.4574471 -0.3958324 -0.3923650 -0.3742521 -0.2442293 -0.2001776 0.2510320 0.2688580 0.3084344 0.3130182 0.3220232 0.3585364 0.3747040 0.4438457 0.4504649 0.4749874 0.4765903 0.5049356 0.5649626 0.5763229 0.5917222 0.6883959 0.7370300 0.7647173 0.8893571 0.9629957 0.9784795 1.0044395 1.0336815 1.0584046 1.0877115 1.1225575 1.1710888 1.1781436 1.1908809 1.1920861 1.2015543 1.2402276 1.2650140 1.2819815 1.2965348 1.3275727 1.4597472 1.4802913 1.5838354 1.5945134 1.6181621 1.6527960 1.6895951 1.7565847 1.7639734 1.7804173 1.9250529 1.9499619 1.9674642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.437 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.20000 0.80000 0.96000 8103 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852077 -3.3830937 -3.3819214 -3.3798304 -3.3765373 -3.3758358 -2.0033494 -2.0032402 -2.0032107 -2.0031718 -2.0031420 -2.0030616 -2.0023168 -2.0022884 -2.0022437 -2.0021297 -1.4574604 -0.3960139 -0.3905759 -0.3758748 -0.2441985 -0.2003239 0.2512453 0.2703682 0.3075712 0.3131056 0.3214865 0.3587837 0.3743790 0.4460681 0.4482570 0.4753175 0.4765445 0.5054823 0.5694105 0.5705874 0.5902289 0.6882884 0.7490556 0.7516247 0.8908441 0.9679415 1.0027445 1.0035438 1.0169765 1.0476898 1.0856957 1.1230395 1.1725609 1.1788582 1.1891436 1.1915501 1.2006631 1.2395641 1.2658316 1.2824725 1.2962782 1.3258510 1.4597587 1.4808171 1.5861233 1.6079158 1.6278880 1.6414628 1.6928823 1.7535844 1.7605477 1.7697954 1.9209108 1.9524568 1.9624657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 738.895 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.804 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.58000 0.98000 8104 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3831819 -3.3830946 -3.3819367 -3.3818482 -3.3763163 -3.3760496 -2.0033263 -2.0032814 -2.0032208 -2.0031618 -2.0030582 -2.0030399 -2.0022916 -2.0022875 -2.0022087 -2.0021132 -1.4561795 -0.4319079 -0.3791079 -0.3510068 -0.2411379 -0.1970479 0.2153492 0.2483744 0.3254910 0.3312615 0.3371143 0.3377697 0.4058063 0.4363604 0.4437276 0.4487863 0.4520156 0.4769196 0.5889444 0.6143160 0.6541109 0.6810355 0.6960611 0.8038188 0.8790850 0.8826128 0.8926668 0.9679165 1.0555952 1.0748541 1.1454363 1.1474933 1.1613202 1.1770744 1.2137186 1.2204571 1.2479050 1.2719614 1.2901416 1.2947198 1.3333795 1.3365840 1.3928007 1.4716926 1.5098042 1.5525169 1.5659602 1.6637127 1.6912282 1.7743154 1.8613254 1.8918650 1.9344794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.272 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.60000 0.98000 8105 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3834740 -3.3831004 -3.3819292 -3.3815561 -3.3763488 -3.3760192 -2.0033629 -2.0032798 -2.0032325 -2.0031545 -2.0030775 -2.0030404 -2.0022898 -2.0022721 -2.0022290 -2.0021261 -1.4563284 -0.4296019 -0.3809714 -0.3515100 -0.2423858 -0.1960058 0.2184832 0.2472702 0.3232815 0.3303051 0.3363466 0.3404272 0.4013964 0.4357615 0.4485062 0.4516707 0.4536116 0.4796998 0.5904814 0.6140542 0.6521584 0.6768378 0.6976576 0.8073162 0.8700203 0.8826258 0.8932209 0.9534829 1.0624681 1.0837590 1.1468270 1.1565767 1.1613360 1.1808112 1.2181818 1.2202778 1.2488007 1.2784555 1.2858344 1.3036165 1.3163013 1.3536502 1.3763571 1.4478231 1.4980145 1.5337423 1.5631013 1.6619183 1.7069112 1.7881176 1.8852874 1.8944546 1.9324852 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 648.081 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.62000 0.98000 8106 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837850 -3.3830713 -3.3819561 -3.3812438 -3.3763797 -3.3759875 -2.0033426 -2.0032677 -2.0032316 -2.0031477 -2.0030908 -2.0030349 -2.0022857 -2.0022686 -2.0022336 -2.0021194 -1.4564733 -0.4266997 -0.3829447 -0.3525864 -0.2432149 -0.1954985 0.2226572 0.2465061 0.3209908 0.3287745 0.3355455 0.3430632 0.3970637 0.4348989 0.4514924 0.4548890 0.4573407 0.4825970 0.5863766 0.6161737 0.6476962 0.6759741 0.6954166 0.8171822 0.8593272 0.8869489 0.8941781 0.9430212 1.0703145 1.0932885 1.1458145 1.1499406 1.1747545 1.1807605 1.2143696 1.2284446 1.2475204 1.2723700 1.2760857 1.3043607 1.3237677 1.3607806 1.3762866 1.4271097 1.4921175 1.5173452 1.5624463 1.6612796 1.7134687 1.8123520 1.8804543 1.9079651 1.9321100 1.9832772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.64000 0.98000 8107 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840783 -3.3830423 -3.3819831 -3.3809529 -3.3764086 -3.3759593 -2.0033364 -2.0032576 -2.0032420 -2.0031519 -2.0031181 -2.0030165 -2.0023154 -2.0022796 -2.0022458 -2.0021198 -1.4566113 -0.4232475 -0.3849496 -0.3542424 -0.2436973 -0.1954602 0.2278480 0.2461360 0.3188214 0.3266913 0.3345169 0.3456242 0.3929306 0.4342072 0.4528216 0.4582160 0.4623626 0.4855919 0.5796174 0.6171940 0.6404508 0.6784366 0.6921330 0.8306843 0.8520724 0.8893968 0.8944104 0.9404188 1.0784884 1.1023656 1.1413763 1.1457364 1.1780309 1.1858374 1.2074853 1.2348383 1.2456981 1.2577761 1.2652694 1.2997217 1.3188787 1.3744032 1.4027302 1.4076811 1.4908725 1.5037042 1.5638134 1.6613955 1.7145157 1.8415813 1.8726598 1.8896372 1.9460546 1.9527273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 1194.140 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.66000 0.98000 8108 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843464 -3.3830156 -3.3820081 -3.3806850 -3.3764354 -3.3759336 -2.0033388 -2.0032599 -2.0032479 -2.0031538 -2.0031060 -2.0030238 -2.0023177 -2.0022730 -2.0022446 -2.0021256 -1.4567396 -0.4193041 -0.3869059 -0.3564720 -0.2439108 -0.1957939 0.2339566 0.2461722 0.3169207 0.3240791 0.3331907 0.3480711 0.3891097 0.4338322 0.4536296 0.4615082 0.4670802 0.4886783 0.5724691 0.6153276 0.6310180 0.6834923 0.6895618 0.8446253 0.8468475 0.8837174 0.9044373 0.9445804 1.0865320 1.1096656 1.1336654 1.1448984 1.1755137 1.1936449 1.1971023 1.2311541 1.2421868 1.2484469 1.2553910 1.2978439 1.3033585 1.3882093 1.4061117 1.4311870 1.4917684 1.4950948 1.5674219 1.6625237 1.7133809 1.8557195 1.8672723 1.8761699 1.9123959 1.9686770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 751.914 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.68000 0.98000 8109 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845849 -3.3829914 -3.3820299 -3.3804472 -3.3764590 -3.3759105 -2.0033271 -2.0032524 -2.0032406 -2.0031562 -2.0031090 -2.0030113 -2.0022951 -2.0022685 -2.0022460 -2.0021240 -1.4568555 -0.4149446 -0.3887367 -0.3592550 -0.2439324 -0.1963846 0.2408082 0.2465737 0.3153763 0.3209674 0.3315530 0.3503517 0.3856659 0.4338742 0.4540486 0.4646206 0.4709232 0.4918232 0.5662144 0.6106469 0.6205877 0.6862157 0.6920065 0.8367871 0.8591887 0.8850392 0.9178879 0.9517654 1.0938697 1.1127156 1.1259181 1.1445030 1.1740326 1.1797460 1.1994085 1.2153401 1.2342068 1.2507392 1.2513990 1.2919907 1.2971280 1.3714954 1.4378244 1.4569926 1.4897904 1.4996436 1.5727558 1.6646318 1.7103698 1.8318814 1.8596545 1.8678170 1.9131717 1.9753120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 981.475 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.70000 0.98000 8110 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847916 -3.3829722 -3.3820489 -3.3802449 -3.3764793 -3.3758920 -2.0033403 -2.0032655 -2.0032386 -2.0031680 -2.0031284 -2.0030346 -2.0023018 -2.0022934 -2.0022529 -2.0021283 -1.4569564 -0.4102653 -0.3903729 -0.3625451 -0.2438343 -0.1971103 0.2472307 0.2481678 0.3142426 0.3173904 0.3296598 0.3524041 0.3826594 0.4344071 0.4539483 0.4674217 0.4736060 0.4949373 0.5617116 0.6039160 0.6102832 0.6849087 0.7003760 0.8230940 0.8712268 0.8958138 0.9344684 0.9597653 1.0991625 1.1091906 1.1188132 1.1410671 1.1601006 1.1737659 1.2002406 1.2017798 1.2249435 1.2501307 1.2548866 1.2853663 1.2962534 1.3561669 1.4631363 1.4675979 1.5046613 1.5131973 1.5792441 1.6673765 1.7050458 1.8085076 1.8308962 1.8560625 1.9333014 1.9697992 1.9947162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.72000 0.98000 8111 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849606 -3.3829549 -3.3820664 -3.3800787 -3.3764955 -3.3758767 -2.0033470 -2.0032579 -2.0032402 -2.0031651 -2.0031430 -2.0030462 -2.0023250 -2.0023131 -2.0022475 -2.0021322 -1.4570401 -0.4053934 -0.3917540 -0.3662568 -0.2436787 -0.1978520 0.2480569 0.2556630 0.3132069 0.3137852 0.3276247 0.3541693 0.3801665 0.4355034 0.4531770 0.4698057 0.4751154 0.4979064 0.5595222 0.5960971 0.6009024 0.6836715 0.7101780 0.8074738 0.8812166 0.9134968 0.9534625 0.9674227 1.0961218 1.1035399 1.1118686 1.1228525 1.1554795 1.1732944 1.1914170 1.2010847 1.2180705 1.2491930 1.2589138 1.2823697 1.2954549 1.3431535 1.4654434 1.4785252 1.5322160 1.5380560 1.5865886 1.6713166 1.6970571 1.7880486 1.8042340 1.8398324 1.9429594 1.9581138 1.9865661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 889.068 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.74000 0.98000 8112 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850891 -3.3829422 -3.3820783 -3.3799509 -3.3765081 -3.3758645 -2.0033441 -2.0032528 -2.0032390 -2.0031679 -2.0031413 -2.0030299 -2.0023027 -2.0022961 -2.0022464 -2.0021227 -1.4571046 -0.4005242 -0.3928312 -0.3702282 -0.2435163 -0.1985061 0.2488683 0.2628598 0.3091870 0.3133746 0.3256353 0.3555732 0.3782552 0.4371814 0.4516188 0.4716904 0.4757023 0.5005361 0.5598283 0.5880320 0.5930329 0.6827080 0.7210844 0.7915121 0.8890371 0.9359087 0.9739105 0.9740110 1.0800224 1.0866780 1.1052891 1.1142204 1.1596038 1.1702601 1.1897688 1.1981070 1.2136656 1.2475120 1.2628072 1.2823494 1.2945971 1.3329046 1.4642966 1.4844709 1.5619011 1.5659814 1.5953818 1.6740982 1.6878554 1.7719845 1.7837489 1.8177547 1.9387586 1.9500813 1.9780877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.250 1360.274 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.76000 0.98000 8113 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851768 -3.3829334 -3.3820863 -3.3798646 -3.3765163 -3.3758561 -2.0033444 -2.0032390 -2.0032358 -2.0031687 -2.0031396 -2.0030321 -2.0023038 -2.0022978 -2.0022459 -2.0021233 -1.4571485 -0.3960428 -0.3935602 -0.3741077 -0.2433865 -0.1989902 0.2495179 0.2690180 0.3052323 0.3134491 0.3239553 0.3565527 0.3769558 0.4393465 0.4493914 0.4729912 0.4757937 0.5025513 0.5624459 0.5802275 0.5873319 0.6820431 0.7330059 0.7759629 0.8945056 0.9611742 0.9793334 0.9946414 1.0524851 1.0667408 1.0999986 1.1148371 1.1642366 1.1676604 1.1910722 1.1934666 1.2110751 1.2455229 1.2659133 1.2836396 1.2938113 1.3255682 1.4637140 1.4872547 1.5861311 1.5884352 1.6090964 1.6646371 1.6882837 1.7604663 1.7699054 1.7937132 1.9287237 1.9480214 1.9692038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 910.752 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.089 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.78000 0.98000 8114 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3852206 -3.3829291 -3.3820910 -3.3798217 -3.3765200 -3.3758520 -2.0033508 -2.0032418 -2.0032323 -2.0031724 -2.0031368 -2.0030587 -2.0023242 -2.0022926 -2.0022464 -2.0021290 -1.4571707 -0.3939883 -0.3928322 -0.3769565 -0.2433152 -0.1992471 0.2498784 0.2728760 0.3025387 0.3136152 0.3229473 0.3570557 0.3763031 0.4414941 0.4471394 0.4736417 0.4757621 0.5036585 0.5670064 0.5730764 0.5843436 0.6817015 0.7454895 0.7615932 0.8973421 0.9783917 0.9926556 1.0124187 1.0224118 1.0497912 1.0970960 1.1154784 1.1643131 1.1700376 1.1893605 1.1923292 1.2097536 1.2442306 1.2676539 1.2847142 1.2932320 1.3214529 1.4635574 1.4883561 1.5931341 1.6080451 1.6243412 1.6505347 1.6923252 1.7543296 1.7626237 1.7763497 1.9215155 1.9498989 1.9619293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 267.446 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.56000 1.00000 8115 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3830301 -3.3829405 -3.3820931 -3.3820009 -3.3762834 -3.3760810 -2.0033198 -2.0032803 -2.0032056 -2.0031615 -2.0030493 -2.0030445 -2.0022903 -2.0022873 -2.0021879 -2.0021037 -1.4560471 -0.4336805 -0.3774816 -0.3508120 -0.2395434 -0.1986251 0.2130793 0.2498280 0.3276061 0.3316030 0.3351706 0.3378353 0.4102373 0.4364745 0.4391330 0.4462899 0.4511489 0.4743303 0.5840295 0.6162396 0.6553641 0.6871846 0.6914359 0.8045281 0.8805117 0.8868053 0.8984393 0.9822326 1.0512300 1.0652708 1.1349158 1.1413027 1.1608582 1.1719918 1.2089499 1.2220501 1.2379241 1.2655737 1.2919691 1.2960008 1.3298716 1.3458013 1.4042629 1.4996825 1.5248067 1.5696574 1.5731012 1.6660847 1.6667509 1.7704904 1.8281147 1.8959809 1.9295400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.570 Mflops Seclr4(Backtransform (CPU)) : 0.030 269.017 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.58000 1.00000 8116 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3833276 -3.3829467 -3.3820835 -3.3817034 -3.3763157 -3.3760501 -2.0033211 -2.0032808 -2.0032169 -2.0031538 -2.0030550 -2.0030379 -2.0022883 -2.0022748 -2.0022217 -2.0021144 -1.4561618 -0.4318106 -0.3790538 -0.3512616 -0.2410259 -0.1970530 0.2154729 0.2482778 0.3252697 0.3312372 0.3373960 0.3377299 0.4057154 0.4352619 0.4445405 0.4489189 0.4521073 0.4768793 0.5869583 0.6154822 0.6535199 0.6814125 0.6936270 0.8069636 0.8745662 0.8812587 0.9001742 0.9683380 1.0568000 1.0744754 1.1392046 1.1530900 1.1571184 1.1786136 1.2151845 1.2203392 1.2480327 1.2685540 1.2897940 1.2994692 1.3208502 1.3504486 1.3910801 1.4718398 1.5117178 1.5528158 1.5663402 1.6640599 1.6913722 1.7747201 1.8599422 1.8915855 1.9332186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.60000 1.00000 8117 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836488 -3.3829175 -3.3821122 -3.3813832 -3.3763476 -3.3760200 -2.0033628 -2.0032812 -2.0032327 -2.0031540 -2.0030756 -2.0030390 -2.0022898 -2.0022724 -2.0022283 -2.0021254 -1.4562753 -0.4293206 -0.3807870 -0.3522790 -0.2420538 -0.1960385 0.2189559 0.2470375 0.3228032 0.3301559 0.3369360 0.3402903 0.4012201 0.4339397 0.4487097 0.4519518 0.4546222 0.4795511 0.5848210 0.6172403 0.6491879 0.6786949 0.6914941 0.8160986 0.8621532 0.8844373 0.9036266 0.9560227 1.0636672 1.0847007 1.1386640 1.1507848 1.1671338 1.1797875 1.2174707 1.2234106 1.2496475 1.2679763 1.2839814 1.3049293 1.3157095 1.3702023 1.3738470 1.4471826 1.5038802 1.5341357 1.5649564 1.6632272 1.7070613 1.7895467 1.8807451 1.8932823 1.9273872 1.9986085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.218 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.62000 1.00000 8118 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839519 -3.3828881 -3.3821405 -3.3810812 -3.3763776 -3.3759897 -2.0033602 -2.0032706 -2.0032321 -2.0031610 -2.0031090 -2.0030345 -2.0023105 -2.0022860 -2.0022372 -2.0021302 -1.4563854 -0.4262487 -0.3826088 -0.3538690 -0.2426910 -0.1955395 0.2235553 0.2461913 0.3204584 0.3283579 0.3362209 0.3428154 0.3969039 0.4328623 0.4505496 0.4551949 0.4592183 0.4823592 0.5792395 0.6190899 0.6419428 0.6792983 0.6877998 0.8296495 0.8533972 0.8900659 0.9023870 0.9498501 1.0713074 1.0949946 1.1374239 1.1443580 1.1773115 1.1796097 1.2120406 1.2308093 1.2490366 1.2621398 1.2691348 1.2979459 1.3276154 1.3677108 1.3949422 1.4250855 1.5008012 1.5179023 1.5658075 1.6632575 1.7134157 1.8143871 1.8783160 1.8948807 1.9301939 1.9654952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.012 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.64000 1.00000 8119 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842334 -3.3828598 -3.3821669 -3.3808009 -3.3764056 -3.3759621 -2.0033386 -2.0032679 -2.0032473 -2.0031562 -2.0031107 -2.0030086 -2.0023136 -2.0022816 -2.0022467 -2.0021199 -1.4564896 -0.4226460 -0.3844416 -0.3560261 -0.2430130 -0.1954788 0.2292242 0.2457673 0.3183725 0.3258663 0.3351629 0.3452709 0.3928768 0.4320960 0.4514366 0.4584772 0.4641349 0.4852905 0.5725199 0.6185255 0.6322342 0.6831156 0.6843737 0.8450475 0.8478248 0.8963195 0.8984133 0.9515569 1.0791159 1.1043671 1.1363551 1.1381733 1.1738244 1.1895464 1.2041592 1.2329510 1.2470490 1.2537763 1.2545920 1.2960092 1.3159992 1.3883201 1.4068319 1.4226971 1.5010407 1.5053149 1.5691011 1.6638653 1.7150971 1.8436833 1.8718202 1.8739987 1.9289678 1.9489488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1274.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.66000 1.00000 8120 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844877 -3.3828349 -3.3821906 -3.3805475 -3.3764305 -3.3759377 -2.0033411 -2.0032641 -2.0032470 -2.0031533 -2.0031038 -2.0030219 -2.0023176 -2.0022742 -2.0022432 -2.0021247 -1.4565857 -0.4185777 -0.3862081 -0.3587332 -0.2430997 -0.1957552 0.2358444 0.2457475 0.3166420 0.3226871 0.3337451 0.3476119 0.3892132 0.4317155 0.4518995 0.4616504 0.4684217 0.4883240 0.5661666 0.6149094 0.6212152 0.6816568 0.6895193 0.8422205 0.8601740 0.8922767 0.9099216 0.9578404 1.0864214 1.1107010 1.1319626 1.1360750 1.1706686 1.1898425 1.1974122 1.2210551 1.2394102 1.2510649 1.2522211 1.2952083 1.3017442 1.3825137 1.4252847 1.4506448 1.4972688 1.5037626 1.5744865 1.6651900 1.7139922 1.8471421 1.8665538 1.8672753 1.9003335 1.9631696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.68000 1.00000 8121 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847113 -3.3828127 -3.3822127 -3.3803275 -3.3764522 -3.3759164 -2.0033388 -2.0032536 -2.0032425 -2.0031577 -2.0031093 -2.0030231 -2.0023028 -2.0022958 -2.0022392 -2.0021191 -1.4566715 -0.4141266 -0.3878351 -0.3619538 -0.2430283 -0.1962526 0.2432301 0.2460677 0.3153292 0.3188484 0.3320061 0.3497794 0.3859574 0.4317852 0.4519166 0.4645839 0.4716691 0.4914124 0.5611983 0.6088017 0.6100588 0.6795011 0.6977497 0.8325886 0.8735605 0.8967678 0.9248612 0.9656739 1.0926514 1.1114891 1.1257979 1.1357171 1.1690453 1.1707802 1.2007390 1.2048166 1.2306821 1.2528115 1.2544817 1.2917504 1.2946084 1.3656714 1.4562511 1.4690659 1.5023413 1.5097904 1.5812285 1.6670427 1.7105072 1.8224100 1.8488194 1.8589296 1.9122476 1.9677480 1.9963313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.70000 1.00000 8122 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848987 -3.3827944 -3.3822304 -3.3801421 -3.3764706 -3.3758993 -2.0033416 -2.0032649 -2.0032393 -2.0031607 -2.0031198 -2.0030292 -2.0023078 -2.0022938 -2.0022414 -2.0021237 -1.4567447 -0.4094005 -0.3892582 -0.3656187 -0.2428688 -0.1968531 0.2466202 0.2511319 0.3143915 0.3144744 0.3300443 0.3517083 0.3832079 0.4323685 0.4513441 0.4671612 0.4737567 0.4944469 0.5583097 0.5996778 0.6011260 0.6777679 0.7073137 0.8191297 0.8846149 0.9100929 0.9428358 0.9735170 1.0968079 1.1051377 1.1201893 1.1292900 1.1542026 1.1675699 1.1931900 1.2015454 1.2245426 1.2532330 1.2585957 1.2859930 1.2941083 1.3502380 1.4705662 1.4795444 1.5246918 1.5266867 1.5892183 1.6697271 1.7053591 1.8001539 1.8203758 1.8466189 1.9310859 1.9615834 1.9851262 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1030.510 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.72000 1.00000 8123 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850485 -3.3827799 -3.3822444 -3.3799951 -3.3764852 -3.3758858 -2.0033468 -2.0032611 -2.0032389 -2.0031676 -2.0031318 -2.0030272 -2.0023053 -2.0023005 -2.0022439 -2.0021216 -1.4568038 -0.4045517 -0.3904225 -0.3696098 -0.2426812 -0.1974464 0.2472713 0.2592195 0.3093835 0.3140721 0.3280154 0.3533206 0.3810027 0.4334970 0.4500755 0.4692831 0.4747960 0.4972793 0.5578382 0.5907418 0.5927441 0.6763913 0.7179581 0.8040320 0.8933519 0.9297022 0.9628722 0.9804955 1.0922269 1.0945164 1.1109883 1.1153725 1.1531307 1.1630351 1.1896214 1.1992865 1.2207864 1.2525944 1.2626189 1.2841723 1.2933475 1.3371154 1.4686160 1.4901356 1.5511051 1.5552968 1.5975332 1.6724617 1.6978926 1.7813048 1.7962310 1.8285878 1.9371143 1.9519854 1.9765756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.74000 1.00000 8124 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851565 -3.3827693 -3.3822546 -3.3798882 -3.3764957 -3.3758756 -2.0033469 -2.0032566 -2.0032379 -2.0031706 -2.0031353 -2.0030267 -2.0023056 -2.0022998 -2.0022452 -2.0021222 -1.4568470 -0.3998405 -0.3912851 -0.3736911 -0.2425124 -0.1979403 0.2478777 0.2670196 0.3040312 0.3140527 0.3261509 0.3545432 0.3793941 0.4351173 0.4481679 0.4708670 0.4751432 0.4996681 0.5597523 0.5838151 0.5843457 0.6753781 0.7294939 0.7887534 0.8998057 0.9535913 0.9838821 0.9859803 1.0707975 1.0751793 1.1068835 1.1114470 1.1575245 1.1578650 1.1909592 1.1949615 1.2188792 1.2509187 1.2665186 1.2852501 1.2924490 1.3266959 1.4672140 1.4944088 1.5793972 1.5822061 1.6061839 1.6711647 1.6923183 1.7668793 1.7784145 1.8064990 1.9313253 1.9466584 1.9679647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 879.487 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.76000 1.00000 8125 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3852228 -3.3827636 -3.3822606 -3.3798228 -3.3765014 -3.3758699 -2.0033432 -2.0032777 -2.0032365 -2.0031699 -2.0031376 -2.0030290 -2.0023070 -2.0023059 -2.0022426 -2.0021228 -1.4568734 -0.3958557 -0.3918151 -0.3772914 -0.2423973 -0.1982655 0.2483049 0.2736030 0.2990238 0.3142312 0.3247714 0.3553075 0.3784154 0.4369353 0.4460509 0.4718445 0.4751915 0.5012991 0.5637278 0.5764614 0.5793901 0.6747514 0.7413940 0.7744273 0.9038239 0.9802424 0.9896372 1.0043218 1.0407488 1.0566450 1.1072572 1.1087262 1.1538211 1.1630699 1.1903642 1.1926579 1.2179617 1.2492181 1.2693206 1.2874352 1.2915734 1.3193824 1.4665693 1.4962812 1.5977989 1.6044976 1.6171997 1.6613630 1.6935316 1.7577654 1.7670459 1.7862111 1.9230288 1.9464481 1.9600270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.364 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.22000 0.78000 1.00000 8126 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852448 -3.3827615 -3.3822633 -3.3798019 -3.3765033 -3.3758678 -2.0033525 -2.0032776 -2.0032409 -2.0031760 -2.0031370 -2.0030567 -2.0023347 -2.0022954 -2.0022450 -2.0021286 -1.4568823 -0.3940701 -0.3919938 -0.3789482 -0.2423567 -0.1983791 0.2484579 0.2766008 0.2965727 0.3143422 0.3242457 0.3555667 0.3780904 0.4379236 0.4449311 0.4721620 0.4751885 0.5018815 0.5687692 0.5701222 0.5778634 0.6745388 0.7492435 0.7657362 0.9051925 0.9903364 1.0055267 1.0147269 1.0167415 1.0447781 1.1074524 1.1076921 1.1525702 1.1653832 1.1880562 1.1934210 1.2175436 1.2484574 1.2703084 1.2884782 1.2911580 1.3165043 1.4664049 1.4967447 1.6024349 1.6151446 1.6243775 1.6540793 1.6951943 1.7544485 1.7629438 1.7773874 1.9195758 1.9478820 1.9556402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1061.826 Mflops Seclr4(Backtransform (CPU)) : 0.030 306.499 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.5, HORB = 0.0, DIAG = 0.7 K= 1.00000 1.00000 0.60000 8127 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3849970 -3.3799916 -3.3799916 -3.3767337 -3.3756600 -2.0032683 -2.0032596 -2.0032596 -2.0031518 -2.0031281 -2.0031281 -2.0023272 -2.0022817 -2.0022713 -2.0022067 -1.4607835 -0.4149750 -0.3577216 -0.3577216 -0.2807124 -0.2017132 0.2217564 0.2841643 0.3058265 0.3058265 0.3516736 0.3835646 0.3835646 0.4514686 0.4711086 0.4969023 0.5265724 0.5265724 0.5407231 0.5956625 0.6372098 0.7106743 0.7106743 0.7996036 0.8874724 0.9134108 0.9769067 0.9775868 0.9775868 0.9829576 1.0420061 1.0744321 1.0744321 1.1683346 1.1834505 1.1898200 1.1898200 1.2497855 1.2655312 1.2655312 1.3394576 1.3824508 1.4947349 1.4947349 1.5553018 1.5918095 1.6029282 1.6229342 1.6229342 1.7319259 1.7542684 1.8203644 1.8203644 1.8787826 1.9043860 1.9043860 1.9675643 1.9914746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.62000 8128 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849923 -3.3849919 -3.3799964 -3.3799959 -3.3767325 -3.3756611 -2.0032615 -2.0032607 -2.0032134 -2.0031377 -2.0031269 -2.0031265 -2.0022863 -2.0022627 -2.0022517 -2.0021899 -1.4607638 -0.4153336 -0.3581780 -0.3576926 -0.2785855 -0.2031913 0.2232578 0.2832331 0.3056273 0.3057473 0.3518272 0.3832156 0.3836297 0.4512859 0.4725077 0.4967797 0.5257254 0.5262145 0.5420983 0.5911547 0.6382078 0.7094889 0.7098823 0.8003984 0.8892583 0.9140101 0.9689653 0.9801603 0.9850691 0.9859529 1.0398108 1.0719093 1.0728872 1.1687365 1.1830169 1.1907465 1.1907952 1.2511759 1.2665310 1.2666447 1.3389054 1.3845244 1.4958101 1.4970446 1.5556494 1.5942380 1.6024977 1.6255046 1.6275728 1.7376928 1.7534587 1.8118839 1.8137537 1.8737833 1.8975370 1.8984478 1.9675534 1.9870998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 891.348 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.96000 0.64000 8129 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849771 -3.3849767 -3.3800115 -3.3800104 -3.3767287 -3.3756640 -2.0032500 -2.0032473 -2.0031927 -2.0031261 -2.0031235 -2.0031131 -2.0022512 -2.0022502 -2.0022393 -2.0021753 -1.4607061 -0.4154117 -0.3595091 -0.3576092 -0.2759459 -0.2045744 0.2251377 0.2818577 0.3055095 0.3060117 0.3522743 0.3817222 0.3833674 0.4512807 0.4740973 0.4963696 0.5230539 0.5242947 0.5454374 0.5870482 0.6397053 0.7074421 0.7090134 0.8029603 0.8934008 0.9102858 0.9599286 0.9787020 0.9917387 0.9931916 1.0399035 1.0708823 1.0745366 1.1695257 1.1819702 1.1918897 1.1919933 1.2524341 1.2675956 1.2679509 1.3388218 1.3873547 1.4904668 1.4946884 1.5556514 1.6004397 1.6022626 1.6282423 1.6366072 1.7422412 1.7566730 1.8027125 1.8080701 1.8702413 1.8904807 1.8936533 1.9729747 1.9859470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.042 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.64000 8130 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849993 -3.3849751 -3.3800126 -3.3799889 -3.3767311 -3.3756621 -2.0032629 -2.0032477 -2.0032043 -2.0031231 -2.0031216 -2.0031021 -2.0022701 -2.0022420 -2.0022385 -2.0021740 -1.4607440 -0.4156715 -0.3583549 -0.3579330 -0.2764714 -0.2046776 0.2247370 0.2822955 0.3054944 0.3056371 0.3519778 0.3828442 0.3836999 0.4511196 0.4739604 0.4966495 0.5244601 0.5264514 0.5432515 0.5867574 0.6392219 0.7082409 0.7091899 0.8011460 0.8911316 0.9145054 0.9671775 0.9791101 0.9850435 0.9935157 1.0376127 1.0705129 1.0708828 1.1691125 1.1829260 1.1910693 1.1921662 1.2528700 1.2668484 1.2685518 1.3378290 1.3874041 1.4919459 1.5050551 1.5557493 1.5942690 1.6026011 1.6269593 1.6334417 1.7437103 1.7531946 1.8036068 1.8078850 1.8693169 1.8892965 1.8947134 1.9671167 1.9828723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.663 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.66000 8131 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849539 -3.3849516 -3.3800387 -3.3800345 -3.3767237 -3.3756691 -2.0032630 -2.0032482 -2.0032070 -2.0031324 -2.0031293 -2.0030847 -2.0022625 -2.0022516 -2.0022300 -2.0021687 -1.4606116 -0.4152053 -0.3616302 -0.3574717 -0.2729221 -0.2058082 0.2273385 0.2800464 0.3054830 0.3066272 0.3529998 0.3791139 0.3827642 0.4513932 0.4758215 0.4956675 0.5196054 0.5210922 0.5496628 0.5832705 0.6417675 0.7047589 0.7081378 0.8069399 0.8969411 0.9066701 0.9504110 0.9719383 0.9977152 1.0021223 1.0434624 1.0721217 1.0790819 1.1703616 1.1799357 1.1928117 1.1931510 1.2526946 1.2681648 1.2686971 1.3395604 1.3905980 1.4815630 1.4884904 1.5530484 1.6004655 1.6098596 1.6307835 1.6484218 1.7391705 1.7668695 1.7977254 1.8041476 1.8678705 1.8838255 1.8894921 1.9808145 1.9884403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.66000 8132 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849962 -3.3849479 -3.3800395 -3.3799921 -3.3767277 -3.3756650 -2.0032628 -2.0032478 -2.0031985 -2.0031227 -2.0031200 -2.0030988 -2.0022690 -2.0022523 -2.0022332 -2.0021728 -1.4606864 -0.4157260 -0.3595714 -0.3579447 -0.2738765 -0.2060469 0.2265802 0.2809147 0.3054088 0.3059159 0.3524153 0.3813400 0.3834131 0.4511385 0.4755859 0.4962360 0.5216997 0.5249456 0.5461780 0.5828136 0.6407475 0.7060420 0.7085356 0.8035995 0.8954047 0.9106876 0.9597608 0.9779549 0.9876498 1.0021030 1.0374394 1.0699294 1.0731936 1.1698510 1.1822050 1.1916506 1.1929839 1.2538053 1.2670164 1.2698624 1.3374559 1.3907838 1.4837647 1.5070699 1.5551891 1.5949584 1.6046144 1.6287501 1.6430877 1.7472136 1.7576421 1.7952890 1.8032902 1.8661179 1.8809140 1.8916927 1.9718815 1.9814361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 909.092 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.68000 8133 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849232 -3.3849168 -3.3800753 -3.3800683 -3.3767165 -3.3756764 -2.0032852 -2.0032619 -2.0032044 -2.0031597 -2.0031335 -2.0030932 -2.0023079 -2.0022596 -2.0022518 -2.0021802 -1.4604814 -0.4147133 -0.3644343 -0.3572832 -0.2696579 -0.2068380 0.2297963 0.2778487 0.3055585 0.3075716 0.3540045 0.3754793 0.3818238 0.4515323 0.4775640 0.4946977 0.5158434 0.5171157 0.5542901 0.5797351 0.6443290 0.7018038 0.7073176 0.8119245 0.8915659 0.9122745 0.9407333 0.9623251 0.9985679 1.0136510 1.0506202 1.0766902 1.0856688 1.1718391 1.1773299 1.1935552 1.1940364 1.2528029 1.2676341 1.2695116 1.3412737 1.3939292 1.4710245 1.4798859 1.5482899 1.5966000 1.6207735 1.6315006 1.6624180 1.7296387 1.7814865 1.8001571 1.8028115 1.8672656 1.8784309 1.8868181 1.9861535 1.9981703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1685.768 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.085 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.68000 8134 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849839 -3.3849119 -3.3800770 -3.3800052 -3.3767226 -3.3756701 -2.0032646 -2.0032539 -2.0031820 -2.0031481 -2.0031222 -2.0030992 -2.0022797 -2.0022556 -2.0022465 -2.0021761 -1.4605919 -0.4154933 -0.3616570 -0.3578174 -0.2709265 -0.2072418 0.2287329 0.2791055 0.3053973 0.3065685 0.3531352 0.3787357 0.3827799 0.4512813 0.4773185 0.4955446 0.5182487 0.5219724 0.5500885 0.5792441 0.6428408 0.7031850 0.7079078 0.8074263 0.8989559 0.9071970 0.9502922 0.9709637 0.9944980 1.0090603 1.0409072 1.0717450 1.0787627 1.1709628 1.1807079 1.1923883 1.1935907 1.2541162 1.2668876 1.2707556 1.3381020 1.3943707 1.4736074 1.5032103 1.5523259 1.5954482 1.6085933 1.6309890 1.6550964 1.7422214 1.7693106 1.7916013 1.8013064 1.8643699 1.8736535 1.8891786 1.9787533 1.9842537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.020 446.798 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.68000 8135 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850052 -3.3849089 -3.3800792 -3.3799835 -3.3767245 -3.3756679 -2.0032674 -2.0032579 -2.0031941 -2.0031274 -2.0031176 -2.0031043 -2.0022861 -2.0022593 -2.0022482 -2.0021767 -1.4606290 -0.4157550 -0.3601375 -0.3585692 -0.2713672 -0.2073777 0.2283761 0.2795506 0.3054382 0.3061165 0.3528354 0.3798553 0.3830937 0.4511888 0.4772071 0.4958197 0.5189640 0.5242520 0.5481400 0.5790945 0.6422523 0.7035609 0.7083368 0.8058013 0.9000502 0.9069250 0.9553906 0.9784044 0.9842334 1.0116658 1.0357946 1.0710151 1.0756421 1.1705725 1.1819642 1.1915744 1.1935216 1.2545695 1.2662223 1.2713139 1.3369385 1.3945379 1.4733285 1.5161779 1.5533154 1.5898149 1.6063505 1.6290545 1.6534954 1.7540059 1.7584339 1.7882263 1.8011162 1.8636204 1.8709762 1.8910145 1.9756373 1.9792788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.70000 8136 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848818 -3.3848721 -3.3801226 -3.3801112 -3.3767063 -3.3756855 -2.0033032 -2.0032551 -2.0032163 -2.0031791 -2.0031299 -2.0030967 -2.0023110 -2.0022653 -2.0022639 -2.0021704 -1.4603177 -0.4139380 -0.3678101 -0.3570459 -0.2662995 -0.2076101 0.2324362 0.2753416 0.3057452 0.3088065 0.3552857 0.3709413 0.3805616 0.4516014 0.4791022 0.4934432 0.5119458 0.5129646 0.5591270 0.5764307 0.6471707 0.6990234 0.7066044 0.8174799 0.8828600 0.9202123 0.9311036 0.9532116 0.9957190 1.0257266 1.0605485 1.0844724 1.0938395 1.1739564 1.1744216 1.1941364 1.1952450 1.2526128 1.2664178 1.2701072 1.3439430 1.3972479 1.4601111 1.4699242 1.5419426 1.5910785 1.6286109 1.6315190 1.6774265 1.7180665 1.7959826 1.8051422 1.8099498 1.8698056 1.8752850 1.8855963 1.9907574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.70000 8137 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849630 -3.3848668 -3.3801241 -3.3800292 -3.3767149 -3.3756773 -2.0032741 -2.0032546 -2.0031954 -2.0031568 -2.0031236 -2.0031060 -2.0022872 -2.0022643 -2.0022586 -2.0021719 -1.4604619 -0.4149726 -0.3644344 -0.3576293 -0.2677633 -0.2082063 0.2311306 0.2769210 0.3054849 0.3075515 0.3541326 0.3751060 0.3818157 0.4514560 0.4790177 0.4945693 0.5144596 0.5181821 0.5544955 0.5759579 0.6454199 0.7000610 0.7073377 0.8122122 0.8929828 0.9134565 0.9405456 0.9609446 0.9988999 1.0158844 1.0484406 1.0768402 1.0865180 1.1724690 1.1783065 1.1931696 1.1943016 1.2539921 1.2662055 1.2714412 1.3398430 1.3979347 1.4626336 1.4955385 1.5468756 1.5926956 1.6152753 1.6326339 1.6685468 1.7315071 1.7834527 1.7943782 1.8036198 1.8644454 1.8683144 1.8877392 1.9828235 1.9945002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.70000 8138 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850056 -3.3848618 -3.3801276 -3.3799849 -3.3767191 -3.3756731 -2.0032721 -2.0032565 -2.0031936 -2.0031463 -2.0031228 -2.0031018 -2.0022852 -2.0022630 -2.0022467 -2.0021696 -1.4605345 -0.4154950 -0.3618967 -0.3587188 -0.2685396 -0.2085085 0.2304726 0.2777812 0.3054852 0.3067320 0.3535448 0.3772979 0.3824233 0.4513666 0.4788795 0.4951406 0.5156267 0.5219454 0.5511346 0.5757989 0.6442620 0.7004417 0.7082306 0.8092336 0.9000131 0.9076525 0.9467477 0.9725845 0.9891418 1.0181712 1.0376356 1.0736259 1.0824518 1.1718693 1.1812856 1.1921124 1.1937913 1.2549123 1.2654256 1.2724683 1.3375691 1.3983764 1.4620563 1.5182463 1.5495308 1.5876632 1.6071314 1.6303607 1.6655574 1.7486740 1.7672609 1.7878772 1.8022162 1.8621307 1.8633007 1.8914706 1.9789852 1.9836762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 854.194 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.72000 8139 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848314 -3.3848165 -3.3801789 -3.3801644 -3.3766943 -3.3756962 -2.0033065 -2.0032541 -2.0032191 -2.0031837 -2.0031279 -2.0030941 -2.0023138 -2.0022804 -2.0022717 -2.0021693 -1.4601229 -0.4128864 -0.3716483 -0.3567637 -0.2629859 -0.2080734 0.2351657 0.2725951 0.3060520 0.3102839 0.3568294 0.3656513 0.3789852 0.4515015 0.4800849 0.4919254 0.5079772 0.5092873 0.5640563 0.5734293 0.6499227 0.6968875 0.7060434 0.8231390 0.8739050 0.9207626 0.9217198 0.9527302 0.9899697 1.0383533 1.0721494 1.0948211 1.1032261 1.1705919 1.1762228 1.1947668 1.1956632 1.2522242 1.2650832 1.2711955 1.3473178 1.4001573 1.4492733 1.4594559 1.5342408 1.5843982 1.6203213 1.6406008 1.6933919 1.7086818 1.8044944 1.8117626 1.8283472 1.8743117 1.8776889 1.8860814 1.9961442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.72000 8140 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849318 -3.3848122 -3.3801807 -3.3800625 -3.3767053 -3.3756863 -2.0032949 -2.0032586 -2.0032065 -2.0031790 -2.0031248 -2.0030931 -2.0023112 -2.0022758 -2.0022566 -2.0021730 -1.4602982 -0.4141673 -0.3677880 -0.3573892 -0.2645326 -0.2088847 0.2337003 0.2744373 0.3056832 0.3088222 0.3554023 0.3705697 0.3805230 0.4515593 0.4804273 0.4933284 0.5105703 0.5141978 0.5591414 0.5729480 0.6482422 0.6971328 0.7068620 0.8175132 0.8843260 0.9200672 0.9323805 0.9513907 0.9974227 1.0255264 1.0588122 1.0849305 1.0959725 1.1745981 1.1752538 1.1939050 1.1949325 1.2535860 1.2652648 1.2716976 1.3425540 1.4013385 1.4516560 1.4857576 1.5396552 1.5874709 1.6192490 1.6350570 1.6824228 1.7201522 1.7923347 1.8047431 1.8124508 1.8651953 1.8689592 1.8875191 1.9872998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 887.047 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.92000 0.72000 8141 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849967 -3.3848058 -3.3801860 -3.3799969 -3.3767119 -3.3756804 -2.0032789 -2.0032610 -2.0032080 -2.0031621 -2.0031426 -2.0031116 -2.0022958 -2.0022802 -2.0022706 -2.0021765 -1.4604046 -0.4149465 -0.3645515 -0.3585987 -0.2655320 -0.2093816 0.2328082 0.2756607 0.3055936 0.3077033 0.3545251 0.3737331 0.3814172 0.4515816 0.4804325 0.4941793 0.5119796 0.5186186 0.5548273 0.5728336 0.6466582 0.6971606 0.7081597 0.8134591 0.8924242 0.9160434 0.9373245 0.9625075 0.9969711 1.0197714 1.0452074 1.0788660 1.0917296 1.1735606 1.1792949 1.1927458 1.1936051 1.2549141 1.2638233 1.2729508 1.3392792 1.4020134 1.4506060 1.5137708 1.5429043 1.5866283 1.6085590 1.6323693 1.6777809 1.7371449 1.7754799 1.7973663 1.8064751 1.8567390 1.8642298 1.8922871 1.9811971 1.9942274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.040 225.332 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.72000 8142 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850172 -3.3848030 -3.3801876 -3.3799744 -3.3767144 -3.3756781 -2.0032726 -2.0032650 -2.0031870 -2.0031602 -2.0031363 -2.0030946 -2.0022842 -2.0022728 -2.0022421 -2.0021685 -1.4604403 -0.4152080 -0.3628413 -0.3596166 -0.2658781 -0.2095483 0.2325115 0.2760963 0.3056380 0.3072362 0.3542314 0.3748337 0.3816968 0.4515891 0.4803994 0.4944784 0.5124667 0.5204592 0.5530058 0.5728251 0.6460404 0.6971276 0.7087621 0.8120183 0.8957720 0.9136543 0.9384852 0.9767707 0.9838956 1.0269228 1.0349546 1.0768449 1.0905019 1.1733996 1.1813178 1.1920948 1.1934348 1.2555528 1.2637932 1.2737905 1.3381479 1.4023070 1.4503103 1.5282490 1.5440837 1.5809428 1.6059604 1.6301701 1.6771589 1.7541117 1.7593771 1.7935086 1.8055032 1.8545072 1.8628513 1.8944828 1.9792565 1.9890232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.74000 8143 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847722 -3.3847530 -3.3802446 -3.3802247 -3.3766801 -3.3757090 -2.0033050 -2.0032544 -2.0032038 -2.0031855 -2.0031173 -2.0030910 -2.0023163 -2.0022828 -2.0022683 -2.0021679 -1.4599000 -0.4115684 -0.3758463 -0.3564398 -0.2598447 -0.2081811 0.2378794 0.2696728 0.3064812 0.3119574 0.3586359 0.3597968 0.3771225 0.4511505 0.4801100 0.4901539 0.5039654 0.5066487 0.5689947 0.5708961 0.6521253 0.6958297 0.7056600 0.8282933 0.8657070 0.9111908 0.9127310 0.9637620 0.9822655 1.0515532 1.0845418 1.1067804 1.1136691 1.1669074 1.1788987 1.1952761 1.1958059 1.2516377 1.2632971 1.2725740 1.3511847 1.4024322 1.4390218 1.4494095 1.5255317 1.5769290 1.6070091 1.6472439 1.7034680 1.7103575 1.8081073 1.8226178 1.8511393 1.8760993 1.8888354 1.8908627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.74000 8144 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848912 -3.3847485 -3.3802463 -3.3801058 -3.3766934 -3.3756972 -2.0033083 -2.0032597 -2.0032077 -2.0031852 -2.0031243 -2.0030945 -2.0023142 -2.0022783 -2.0022647 -2.0021723 -1.4601035 -0.4130837 -0.3716094 -0.3571027 -0.2613736 -0.2092249 0.2363508 0.2717245 0.3059997 0.3103301 0.3569382 0.3652874 0.3789217 0.4514899 0.4811566 0.4918175 0.5067948 0.5105856 0.5638051 0.5703686 0.6509047 0.6949061 0.7065142 0.8228341 0.8755882 0.9154756 0.9272177 0.9514670 0.9919713 1.0373418 1.0706210 1.0951619 1.1066349 1.1716904 1.1770693 1.1941838 1.1954914 1.2529783 1.2635549 1.2724557 1.3460410 1.4041833 1.4411672 1.4750232 1.5310558 1.5810027 1.6141553 1.6407380 1.6949439 1.7132681 1.7991111 1.8111073 1.8323539 1.8662216 1.8778450 1.8888029 1.9928728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.74000 8145 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849773 -3.3847400 -3.3802534 -3.3800188 -3.3767026 -3.3756893 -2.0032973 -2.0032639 -2.0032071 -2.0031789 -2.0031454 -2.0031093 -2.0023184 -2.0022841 -2.0022704 -2.0021790 -1.4602412 -0.4141125 -0.3678317 -0.3583764 -0.2624869 -0.2099399 0.2353119 0.2732606 0.3057991 0.3089665 0.3557741 0.3692636 0.3800949 0.4517255 0.4815730 0.4929594 0.5082533 0.5149997 0.5588662 0.5702344 0.6491417 0.6942512 0.7081159 0.8179643 0.8844317 0.9188002 0.9343576 0.9518259 1.0007319 1.0227463 1.0559218 1.0867334 1.1027143 1.1756556 1.1765712 1.1934096 1.1939313 1.2544356 1.2624592 1.2733735 1.3419736 1.4051833 1.4398138 1.5050696 1.5344853 1.5832042 1.6105264 1.6351019 1.6893839 1.7262712 1.7811948 1.8085786 1.8169117 1.8559400 1.8696443 1.8939276 1.9851098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.74000 8146 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850202 -3.3847352 -3.3802573 -3.3799742 -3.3767069 -3.3756852 -2.0032845 -2.0032692 -2.0031971 -2.0031700 -2.0031476 -2.0031056 -2.0022944 -2.0022934 -2.0022587 -2.0021723 -1.4603106 -0.4146322 -0.3649869 -0.3599298 -0.2630750 -0.2103024 0.2347889 0.2740930 0.3058166 0.3081087 0.3551818 0.3713861 0.3806406 0.4518528 0.4816781 0.4935426 0.5090071 0.5179049 0.5556660 0.5702248 0.6479851 0.6938718 0.7093041 0.8152614 0.8896508 0.9214025 0.9296190 0.9692805 0.9908203 1.0268299 1.0410151 1.0822046 1.1009337 1.1753149 1.1799955 1.1922891 1.1929524 1.2557945 1.2613949 1.2744171 1.3397762 1.4057468 1.4390241 1.5295041 1.5361093 1.5785464 1.6050108 1.6309826 1.6882672 1.7436410 1.7634755 1.8059413 1.8089357 1.8511111 1.8654999 1.8976613 1.9808251 1.9980141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 687.007 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.76000 8147 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847036 -3.3846801 -3.3803195 -3.3802947 -3.3766641 -3.3757227 -2.0033032 -2.0032531 -2.0031980 -2.0031850 -2.0031159 -2.0030846 -2.0023129 -2.0022841 -2.0022680 -2.0021665 -1.4596524 -0.4099988 -0.3803079 -0.3560802 -0.2569830 -0.2079013 0.2404501 0.2666334 0.3070417 0.3137902 0.3536099 0.3606909 0.3749926 0.4504964 0.4789981 0.4881158 0.4999279 0.5052454 0.5690622 0.5738731 0.6533932 0.6960720 0.7054784 0.8319290 0.8595342 0.8985634 0.9042578 0.9733363 0.9793289 1.0649822 1.0973046 1.1194211 1.1249962 1.1630454 1.1817502 1.1955945 1.1957050 1.2504586 1.2610519 1.2738675 1.3552110 1.4028949 1.4294539 1.4411805 1.5159705 1.5676397 1.5911389 1.6513560 1.7013946 1.7285442 1.8093876 1.8364127 1.8744094 1.8809592 1.8943320 1.9084398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.76000 8148 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848413 -3.3846761 -3.3803208 -3.3801581 -3.3766799 -3.3757096 -2.0033115 -2.0032619 -2.0032007 -2.0031894 -2.0031415 -2.0030942 -2.0023173 -2.0022845 -2.0022720 -2.0021752 -1.4598807 -0.4117324 -0.3757959 -0.3567744 -0.2584123 -0.2091823 0.2389745 0.2688499 0.3064402 0.3120314 0.3586940 0.3594829 0.3770318 0.4511633 0.4808121 0.4900475 0.5031384 0.5079328 0.5669429 0.5698365 0.6529154 0.6938446 0.7063259 0.8275620 0.8676668 0.9052095 0.9178157 0.9629182 0.9847803 1.0504234 1.0829791 1.1067040 1.1182361 1.1677529 1.1796980 1.1941312 1.1960609 1.2518866 1.2616409 1.2733333 1.3500005 1.4056458 1.4321768 1.4641158 1.5214144 1.5738726 1.6018264 1.6466629 1.6995139 1.7190845 1.8045538 1.8181745 1.8560004 1.8695833 1.8905262 1.8939268 1.9994043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2061.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 1038.230 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.535 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.88000 0.76000 8149 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849482 -3.3846654 -3.3803301 -3.3800506 -3.3766908 -3.3757002 -2.0033108 -2.0032665 -2.0032108 -2.0031860 -2.0031484 -2.0030972 -2.0023178 -2.0022969 -2.0022714 -2.0021753 -1.4600467 -0.4129999 -0.3715993 -0.3580904 -0.2595404 -0.2101324 0.2378922 0.2706461 0.3061155 0.3104677 0.3572797 0.3640529 0.3784730 0.4516909 0.4818835 0.4914704 0.5046840 0.5117305 0.5626840 0.5684363 0.6512458 0.6922779 0.7081091 0.8221454 0.8768486 0.9100652 0.9352763 0.9499362 0.9973752 1.0320379 1.0676704 1.0964988 1.1146634 1.1727157 1.1783758 1.1931273 1.1950501 1.2534614 1.2608638 1.2739460 1.3453557 1.4069718 1.4306630 1.4940572 1.5251096 1.5776877 1.6079831 1.6396906 1.6966346 1.7221106 1.7882790 1.8100018 1.8382132 1.8598049 1.8805508 1.8964632 1.9906240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.76000 8150 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850127 -3.3846584 -3.3803358 -3.3799845 -3.3766971 -3.3756941 -2.0032890 -2.0032685 -2.0032099 -2.0031787 -2.0031507 -2.0031051 -2.0022963 -2.0022876 -2.0022704 -2.0021688 -1.4601474 -0.4137716 -0.3680338 -0.3598617 -0.2602669 -0.2107149 0.2372341 0.2718335 0.3060518 0.3092963 0.3563998 0.3670506 0.3792825 0.4520469 0.4823852 0.4923425 0.5054741 0.5149736 0.5587967 0.5680814 0.6496928 0.6913372 0.7097710 0.8183243 0.8834804 0.9151874 0.9361327 0.9584070 1.0000433 1.0230135 1.0518214 1.0898796 1.1127768 1.1767048 1.1782865 1.1924369 1.1933720 1.2551663 1.2594149 1.2748992 1.3423269 1.4077330 1.4295228 1.5192658 1.5302324 1.5772522 1.6057171 1.6328616 1.6978422 1.7330860 1.7688907 1.8080174 1.8243045 1.8542631 1.8724159 1.9014347 1.9842613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 1213.854 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.92000 0.76000 8151 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850352 -3.3846563 -3.3803372 -3.3799619 -3.3766993 -3.3756922 -2.0032883 -2.0032710 -2.0031925 -2.0031728 -2.0031565 -2.0030989 -2.0022965 -2.0022911 -2.0022497 -2.0021686 -1.4601812 -0.4140307 -0.3662304 -0.3610551 -0.2605178 -0.2109109 0.2370123 0.2722494 0.3060840 0.3088296 0.3561023 0.3680983 0.3795330 0.4521723 0.4825221 0.4926476 0.5057346 0.5162744 0.5572370 0.5680037 0.6490843 0.6910252 0.7104290 0.8169734 0.8858896 0.9185724 0.9309877 0.9756869 0.9851271 1.0341662 1.0374093 1.0875307 1.1122529 1.1772517 1.1796590 1.1921762 1.1925269 1.2564124 1.2586146 1.2754434 1.3412930 1.4080553 1.4291464 1.5246085 1.5410690 1.5726076 1.6031080 1.6304797 1.6986503 1.7453792 1.7548042 1.8075524 1.8186699 1.8532371 1.8692574 1.9035417 1.9818255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.82000 0.78000 8152 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846275 -3.3845988 -3.3804033 -3.3803734 -3.3766446 -3.3757392 -2.0033086 -2.0032535 -2.0032028 -2.0031796 -2.0031145 -2.0030830 -2.0023149 -2.0022864 -2.0022653 -2.0021497 -1.4593839 -0.4081989 -0.3849419 -0.3556898 -0.2544796 -0.2072226 0.2427362 0.2635205 0.3077311 0.3157408 0.3473676 0.3629798 0.3726341 0.4495207 0.4770039 0.4858268 0.4958571 0.5047118 0.5681925 0.5786160 0.6536173 0.6973846 0.7055094 0.8325631 0.8571715 0.8857664 0.8964101 0.9637023 0.9966622 1.0776573 1.1108094 1.1322665 1.1369123 1.1594404 1.1844273 1.1949951 1.1965594 1.2486650 1.2588090 1.2752854 1.3590767 1.4001340 1.4207547 1.4366526 1.5057499 1.5534574 1.5780387 1.6533936 1.7014362 1.7481723 1.8101726 1.8510737 1.8839042 1.9017812 1.9038599 1.9283301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.78000 8153 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847816 -3.3845949 -3.3804044 -3.3802194 -3.3766620 -3.3757241 -2.0033126 -2.0032604 -2.0031981 -2.0031936 -2.0031380 -2.0030932 -2.0023184 -2.0022940 -2.0022703 -2.0021558 -1.4596332 -0.4101278 -0.3802517 -0.3564094 -0.2557512 -0.2087288 0.2414492 0.2658742 0.3070092 0.3138858 0.3532602 0.3607872 0.3748829 0.4505236 0.4793166 0.4880158 0.4993882 0.5065635 0.5660958 0.5739773 0.6538909 0.6941452 0.7063349 0.8308030 0.8616176 0.8937868 0.9079743 0.9714692 0.9831348 1.0641751 1.0955532 1.1189791 1.1304718 1.1636700 1.1824452 1.1941018 1.1969753 1.2502277 1.2597781 1.2744243 1.3541166 1.4039209 1.4263023 1.4539909 1.5109853 1.5657464 1.5861330 1.6508165 1.6993426 1.7343403 1.8062317 1.8301533 1.8755370 1.8809385 1.8968897 1.9117947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.78000 8154 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849095 -3.3845818 -3.3804150 -3.3800917 -3.3766753 -3.3757124 -2.0033144 -2.0032630 -2.0032036 -2.0031910 -2.0031475 -2.0030945 -2.0023176 -2.0022965 -2.0022717 -2.0021599 -1.4598241 -0.4116192 -0.3757440 -0.3577548 -0.2568131 -0.2099188 0.2404437 0.2678856 0.3065529 0.3121664 0.3581647 0.3591606 0.3765724 0.4513860 0.4810242 0.4897239 0.5013181 0.5093519 0.5641078 0.5696538 0.6524700 0.6916968 0.7081714 0.8253175 0.8703653 0.8992751 0.9255753 0.9618906 0.9912672 1.0447590 1.0797317 1.1076179 1.1272084 1.1685718 1.1810196 1.1929827 1.1963382 1.2517825 1.2595085 1.2746083 1.3491455 1.4050243 1.4256354 1.4820454 1.5150775 1.5715062 1.5989130 1.6454787 1.6969838 1.7289343 1.7966106 1.8110101 1.8613275 1.8667761 1.8967596 1.9008935 1.9974493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.78000 8155 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849953 -3.3845725 -3.3804226 -3.3800048 -3.3766842 -3.3757043 -2.0033046 -2.0032661 -2.0032104 -2.0031877 -2.0031533 -2.0031103 -2.0023186 -2.0022988 -2.0022823 -2.0021661 -1.4599533 -0.4126333 -0.3716670 -0.3596310 -0.2575830 -0.2107379 0.2397592 0.2693806 0.3063766 0.3107398 0.3578617 0.3619707 0.3776429 0.4520543 0.4821103 0.4908905 0.5020925 0.5123496 0.5615358 0.5670979 0.6506356 0.6901560 0.7101352 0.8204947 0.8781149 0.9043749 0.9449969 0.9509682 1.0033739 1.0253462 1.0632886 1.0993734 1.1252706 1.1734744 1.1802957 1.1921182 1.1947523 1.2533170 1.2584141 1.2753361 1.3454695 1.4054468 1.4247766 1.5047122 1.5240300 1.5736853 1.6057488 1.6361563 1.7013534 1.7301935 1.7760256 1.8046327 1.8450908 1.8618634 1.8851191 1.9058971 1.9894358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 698.886 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.78000 8156 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850395 -3.3845688 -3.3804264 -3.3799602 -3.3766883 -3.3757009 -2.0032887 -2.0032711 -2.0032124 -2.0031815 -2.0031644 -2.0030973 -2.0022970 -2.0022844 -2.0022535 -2.0021493 -1.4600184 -0.4131460 -0.3686369 -0.3615311 -0.2579889 -0.2111545 0.2394121 0.2701826 0.3063831 0.3098695 0.3572796 0.3639397 0.3781339 0.4524271 0.4826211 0.4914903 0.5023671 0.5142940 0.5593842 0.5662654 0.6494427 0.6894285 0.7113580 0.8178435 0.8824778 0.9082337 0.9417259 0.9682909 0.9932472 1.0287948 1.0467201 1.0949543 1.1244757 1.1769335 1.1802482 1.1920985 1.1929517 1.2550020 1.2570380 1.2756969 1.3435643 1.4057226 1.4243350 1.5109853 1.5431912 1.5710205 1.6033167 1.6310051 1.7071597 1.7368742 1.7576923 1.8026316 1.8348826 1.8613982 1.8770779 1.9097310 1.9845202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80000 0.80000 8157 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845426 -3.3845103 -3.3804958 -3.3804611 -3.3766256 -3.3757577 -2.0033124 -2.0032654 -2.0032078 -2.0031913 -2.0031466 -2.0030906 -2.0023222 -2.0022985 -2.0022917 -2.0021588 -1.4590986 -0.4062025 -0.3896553 -0.3552754 -0.2523760 -0.2061666 0.2445770 0.2603577 0.3085500 0.3177701 0.3413872 0.3654626 0.3701047 0.4482469 0.4745887 0.4832981 0.4917527 0.5043771 0.5685189 0.5831591 0.6530079 0.6990662 0.7057455 0.8304117 0.8586279 0.8739826 0.8892775 0.9537273 1.0147908 1.0880053 1.1259023 1.1449111 1.1481989 1.1567130 1.1866689 1.1936376 1.1976944 1.2459212 1.2566634 1.2768540 1.3620980 1.3941405 1.4129516 1.4364749 1.4951046 1.5332043 1.5698746 1.6541037 1.7025294 1.7690447 1.8114297 1.8644765 1.8901126 1.9185194 1.9254987 1.9480763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.80000 8158 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847131 -3.3845058 -3.3804960 -3.3802903 -3.3766441 -3.3757402 -2.0033148 -2.0032606 -2.0032018 -2.0031947 -2.0031385 -2.0030895 -2.0023182 -2.0022969 -2.0022790 -2.0021550 -1.4593648 -0.4082910 -0.3848858 -0.3560133 -0.2534603 -0.2078636 0.2436237 0.2628392 0.3077080 0.3158522 0.3470347 0.3630649 0.3725059 0.4495460 0.4770288 0.4857346 0.4954951 0.5060270 0.5656664 0.5785774 0.6537930 0.6954918 0.7065694 0.8315401 0.8585911 0.8823225 0.8992867 0.9639721 0.9983694 1.0775807 1.1085599 1.1315710 1.1428675 1.1595316 1.1849206 1.1935231 1.1976881 1.2478163 1.2579859 1.2756454 1.3580188 1.3980689 1.4235876 1.4459524 1.4999216 1.5530484 1.5727794 1.6530082 1.6996790 1.7524124 1.8067992 1.8439361 1.8832402 1.9048498 1.9067991 1.9320943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.80000 8159 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848615 -3.3844908 -3.3805083 -3.3801424 -3.3766594 -3.3757269 -2.0033200 -2.0032634 -2.0032005 -2.0031939 -2.0031463 -2.0030936 -2.0023198 -2.0022977 -2.0022727 -2.0021590 -1.4595769 -0.4099857 -0.3801673 -0.3573778 -0.2543990 -0.2092800 0.2428358 0.2650328 0.3071121 0.3140130 0.3521380 0.3610939 0.3744184 0.4507427 0.4790587 0.4877206 0.4979300 0.5080546 0.5635299 0.5736238 0.6525531 0.6925430 0.7083520 0.8268319 0.8655318 0.8886819 0.9155044 0.9706546 0.9897600 1.0589440 1.0917805 1.1196006 1.1398728 1.1640715 1.1835030 1.1924276 1.1974932 1.2492943 1.2583476 1.2753592 1.3528982 1.3985142 1.4255658 1.4700832 1.5044692 1.5648704 1.5851737 1.6503914 1.6958015 1.7415360 1.8007408 1.8187332 1.8737848 1.8870751 1.9056287 1.9172840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 726.903 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.86000 0.80000 8160 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849682 -3.3844793 -3.3805177 -3.3800349 -3.3766705 -3.3757169 -2.0033168 -2.0032665 -2.0032026 -2.0031920 -2.0031529 -2.0031020 -2.0023202 -2.0022991 -2.0022806 -2.0021623 -1.4597311 -0.4112284 -0.3757194 -0.3593109 -0.2551343 -0.2103392 0.2422538 0.2667904 0.3068029 0.3123844 0.3562568 0.3596446 0.3757409 0.4517721 0.4806212 0.4891831 0.4989365 0.5104825 0.5621008 0.5690376 0.6504338 0.6906337 0.7104158 0.8211863 0.8739443 0.8941005 0.9352055 0.9630252 0.9993323 1.0364600 1.0749182 1.1102356 1.1379148 1.1691430 1.1827349 1.1916251 1.1961376 1.2504498 1.2579127 1.2757662 1.3487523 1.3982506 1.4255468 1.4896655 1.5164667 1.5685905 1.6004983 1.6419049 1.6977804 1.7368538 1.7857027 1.8015359 1.8650878 1.8730896 1.9023990 1.9111248 1.9963618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.010 899.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.80000 8161 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850340 -3.3844726 -3.3805235 -3.3799689 -3.3766767 -3.3757110 -2.0032990 -2.0032652 -2.0032084 -2.0031854 -2.0031652 -2.0030940 -2.0022975 -2.0022856 -2.0022641 -2.0021496 -1.4598247 -0.4119861 -0.3719322 -0.3615394 -0.2556058 -0.2109922 0.2418964 0.2679399 0.3067382 0.3111828 0.3586000 0.3591332 0.3764768 0.4524923 0.4816271 0.4900813 0.4991326 0.5125351 0.5611455 0.5658543 0.6486281 0.6896289 0.7120105 0.8172543 0.8800713 0.8983524 0.9540336 0.9575485 1.0039567 1.0235768 1.0575634 1.1041648 1.1368572 1.1734729 1.1824609 1.1916523 1.1942444 1.2513100 1.2573950 1.2760961 1.3461560 1.3980484 1.4254593 1.4959820 1.5391486 1.5692730 1.6057137 1.6324150 1.7082091 1.7348100 1.7639321 1.7965964 1.8535973 1.8713332 1.8900598 1.9162945 1.9892434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.80000 8162 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850558 -3.3844698 -3.3805251 -3.3799465 -3.3766790 -3.3757086 -2.0033016 -2.0032540 -2.0032084 -2.0031829 -2.0031652 -2.0030930 -2.0022973 -2.0022887 -2.0022557 -2.0021525 -1.4598560 -0.4122406 -0.3700878 -0.3628557 -0.2557685 -0.2112125 0.2417768 0.2683425 0.3067639 0.3107185 0.3584045 0.3599818 0.3767060 0.4527521 0.4819759 0.4903894 0.4991236 0.5133441 0.5607155 0.5647926 0.6479364 0.6893254 0.7126061 0.8158762 0.8822758 0.9001174 0.9507838 0.9761386 0.9874456 1.0336466 1.0441605 1.1020077 1.1365523 1.1753167 1.1824254 1.1921724 1.1927925 1.2517789 1.2570921 1.2763281 1.3452790 1.3979955 1.4254355 1.4972989 1.5543847 1.5664748 1.6022940 1.6305208 1.7163475 1.7336965 1.7530083 1.7952255 1.8485151 1.8736581 1.8836007 1.9185537 1.9863849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.78000 0.82000 8163 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844506 -3.3844126 -3.3805950 -3.3805558 -3.3766039 -3.3757775 -2.0033115 -2.0032636 -2.0032112 -2.0031815 -2.0031427 -2.0030706 -2.0023220 -2.0022842 -2.0022753 -2.0021533 -1.4588010 -0.4040834 -0.3943258 -0.3548420 -0.2506713 -0.2047909 0.2458079 0.2571635 0.3095060 0.3198543 0.3360140 0.3669614 0.3686296 0.4467454 0.4720983 0.4805635 0.4876198 0.5037122 0.5701725 0.5874489 0.6519233 0.7001659 0.7061654 0.8279118 0.8587588 0.8670285 0.8829651 0.9437189 1.0331768 1.0949017 1.1428143 1.1516823 1.1569698 1.1622418 1.1885340 1.1928174 1.2006103 1.2427090 1.2550942 1.2785479 1.3630269 1.3879976 1.4062455 1.4393793 1.4846429 1.5099671 1.5648735 1.6542993 1.7041909 1.7911807 1.8142087 1.8760549 1.8968964 1.9386252 1.9464928 1.9665317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.82000 8164 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846364 -3.3844084 -3.3805953 -3.3803696 -3.3766247 -3.3757584 -2.0033175 -2.0032625 -2.0032054 -2.0031863 -2.0031465 -2.0030865 -2.0023190 -2.0022880 -2.0022818 -2.0021581 -1.4590797 -0.4062527 -0.3896079 -0.3555920 -0.2515675 -0.2066220 0.2453393 0.2597777 0.3085373 0.3178973 0.3410748 0.3655561 0.3699561 0.4482558 0.4744360 0.4832215 0.4915106 0.5055971 0.5663858 0.5830677 0.6529158 0.6970742 0.7070398 0.8300934 0.8579688 0.8722071 0.8920429 0.9542936 1.0162011 1.0889929 1.1229322 1.1438274 1.1538057 1.1574540 1.1872561 1.1927827 1.1989798 1.2449033 1.2564302 1.2770578 1.3610600 1.3905752 1.4205518 1.4421875 1.4884718 1.5340303 1.5652900 1.6539755 1.7009751 1.7721773 1.8083973 1.8568533 1.8921797 1.9191175 1.9299687 1.9521149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.82000 8165 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848043 -3.3843919 -3.3806092 -3.3802024 -3.3766415 -3.3757432 -2.0033248 -2.0032624 -2.0032040 -2.0031877 -2.0031431 -2.0030920 -2.0023214 -2.0022838 -2.0022721 -2.0021578 -1.4593088 -0.4081194 -0.3847776 -0.3569670 -0.2523539 -0.2082289 0.2449204 0.2621372 0.3077979 0.3159759 0.3459730 0.3633499 0.3720429 0.4497311 0.4764548 0.4854719 0.4943782 0.5074227 0.5634338 0.5780482 0.6516595 0.6942516 0.7087102 0.8265918 0.8620510 0.8793697 0.9066939 0.9660934 1.0020071 1.0734544 1.1039303 1.1320160 1.1522206 1.1596823 1.1857006 1.1918233 1.1988720 1.2462015 1.2572925 1.2762511 1.3560618 1.3904155 1.4275412 1.4592194 1.4934226 1.5561184 1.5709897 1.6535137 1.6960387 1.7566939 1.8015881 1.8319783 1.8843408 1.9102559 1.9145050 1.9380425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.82000 8166 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849315 -3.3843778 -3.3806203 -3.3800743 -3.3766547 -3.3757309 -2.0033220 -2.0032522 -2.0032007 -2.0031882 -2.0031493 -2.0030880 -2.0023118 -2.0022849 -2.0022726 -2.0021572 -1.4594842 -0.4095720 -0.3800732 -0.3589306 -0.2529997 -0.2095128 0.2445884 0.2641230 0.3073458 0.3141917 0.3502706 0.3616068 0.3736000 0.4511177 0.4781619 0.4872275 0.4958377 0.5094070 0.5616605 0.5728386 0.6491471 0.6924561 0.7106746 0.8203143 0.8703853 0.8855965 0.9250489 0.9722298 0.9976547 1.0508212 1.0865006 1.1220899 1.1503508 1.1643330 1.1849098 1.1912370 1.1979522 1.2471230 1.2576210 1.2762436 1.3515880 1.3897141 1.4285154 1.4754558 1.5078610 1.5633399 1.5895237 1.6485022 1.6939296 1.7472663 1.7932259 1.8050571 1.8775652 1.8935567 1.9170408 1.9229991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.82000 8167 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850186 -3.3843690 -3.3806282 -3.3799880 -3.3766635 -3.3757230 -2.0033255 -2.0032532 -2.0032130 -2.0031917 -2.0031681 -2.0031006 -2.0023117 -2.0022862 -2.0022789 -2.0021581 -1.4596029 -0.4105622 -0.3757868 -0.3613193 -0.2534641 -0.2104040 0.2443578 0.2655788 0.3071697 0.3127210 0.3535077 0.3604018 0.3745812 0.4522457 0.4794783 0.4884223 0.4961255 0.5113023 0.5611382 0.5681126 0.6466349 0.6915402 0.7123881 0.8150792 0.8779468 0.8904762 0.9463713 0.9669493 1.0073112 1.0275614 1.0686994 1.1147440 1.1490007 1.1689574 1.1843228 1.1909462 1.1959000 1.2473830 1.2575403 1.2763023 1.3484404 1.3889745 1.4287127 1.4811527 1.5325357 1.5655745 1.6049885 1.6366142 1.7013142 1.7415803 1.7733934 1.7914240 1.8722965 1.8826119 1.9075103 1.9233851 1.9959904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1319.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.083 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.82000 8168 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850621 -3.3843644 -3.3806318 -3.3799434 -3.3766674 -3.3757190 -2.0033023 -2.0032517 -2.0032041 -2.0031836 -2.0031665 -2.0030914 -2.0022855 -2.0022825 -2.0022624 -2.0021489 -1.4596628 -0.4110635 -0.3726513 -0.3634836 -0.2537076 -0.2108594 0.2442411 0.2663568 0.3071709 0.3118435 0.3552756 0.3597810 0.3750385 0.4528938 0.4802338 0.4890410 0.4959805 0.5124902 0.5617986 0.5646194 0.6451207 0.6911927 0.7133733 0.8122480 0.8823236 0.8932990 0.9618560 0.9693327 0.9965727 1.0293744 1.0513685 1.1108473 1.1484184 1.1720622 1.1844364 1.1918197 1.1939669 1.2476070 1.2576167 1.2767164 1.3468471 1.3886875 1.4288345 1.4830421 1.5554384 1.5655319 1.6050276 1.6306196 1.7166301 1.7336950 1.7552912 1.7880010 1.8646649 1.8850855 1.8954287 1.9278209 1.9903074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.84000 8169 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843504 -3.3843071 -3.3807025 -3.3806579 -3.3765806 -3.3757988 -2.0033123 -2.0032627 -2.0032001 -2.0031736 -2.0031438 -2.0030609 -2.0023197 -2.0022669 -2.0022530 -2.0021467 -1.4584957 -0.4023109 -0.3984457 -0.3543970 -0.2493267 -0.2031893 0.2462436 0.2539872 0.3105930 0.3219614 0.3315717 0.3643292 0.3713671 0.4451103 0.4696897 0.4776298 0.4834490 0.5024454 0.5731092 0.5914360 0.6506781 0.6998295 0.7067106 0.8266868 0.8513340 0.8703813 0.8775510 0.9338962 1.0512691 1.0984206 1.1467995 1.1639537 1.1683129 1.1721126 1.1884740 1.1928795 1.2065433 1.2391364 1.2537098 1.2805139 1.3595457 1.3854357 1.4004172 1.4441746 1.4748407 1.4855338 1.5614605 1.6542268 1.7059761 1.8142421 1.8187974 1.8867141 1.9036565 1.9610204 1.9624284 1.9828031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.84000 8170 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845513 -3.3843039 -3.3807015 -3.3804570 -3.3766031 -3.3757782 -2.0033161 -2.0032613 -2.0032098 -2.0031777 -2.0031439 -2.0030664 -2.0023197 -2.0022856 -2.0022668 -2.0021528 -1.4587822 -0.4040754 -0.3943067 -0.3551522 -0.2500581 -0.2050775 0.2464200 0.2567113 0.3094972 0.3199922 0.3357240 0.3669242 0.3685909 0.4467209 0.4718500 0.4804991 0.4874716 0.5047522 0.5683818 0.5873626 0.6516590 0.6979587 0.7076549 0.8284082 0.8550322 0.8669582 0.8866091 0.9443685 1.0344524 1.0969252 1.1389918 1.1493711 1.1587205 1.1678611 1.1890994 1.1919110 1.2018529 1.2415992 1.2550109 1.2786666 1.3616840 1.3844086 1.4155296 1.4431516 1.4768790 1.5123723 1.5609460 1.6542744 1.7026493 1.7930911 1.8117962 1.8682713 1.9011035 1.9380300 1.9500932 1.9704950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.84000 8171 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847366 -3.3842847 -3.3807173 -3.3802715 -3.3766218 -3.3757604 -2.0033183 -2.0032478 -2.0032047 -2.0031755 -2.0031373 -2.0030843 -2.0023146 -2.0022716 -2.0022630 -2.0021548 -1.4590239 -0.4060487 -0.3894859 -0.3565290 -0.2506903 -0.2068167 0.2465294 0.2592321 0.3086147 0.3180262 0.3400713 0.3658237 0.3694937 0.4483715 0.4736870 0.4829931 0.4906951 0.5067889 0.5643737 0.5825133 0.6502050 0.6958766 0.7092571 0.8255309 0.8579296 0.8729001 0.8998321 0.9570832 1.0189946 1.0867262 1.1168937 1.1437255 1.1553832 1.1651434 1.1875973 1.1912227 1.2008293 1.2429473 1.2563528 1.2773807 1.3576102 1.3830859 1.4292640 1.4508405 1.4821511 1.5407823 1.5626859 1.6551082 1.6976817 1.7736141 1.8034460 1.8457319 1.8966936 1.9234041 1.9348720 1.9581959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 0.84000 8172 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848852 -3.3842696 -3.3807309 -3.3801234 -3.3766370 -3.3757470 -2.0033268 -2.0032523 -2.0032060 -2.0031827 -2.0031480 -2.0030863 -2.0023136 -2.0022854 -2.0022739 -2.0021561 -1.4592165 -0.4076838 -0.3846301 -0.3585062 -0.2512188 -0.2082883 0.2466049 0.2614252 0.3080038 0.3161253 0.3442001 0.3638186 0.3712455 0.4500444 0.4752564 0.4850288 0.4926395 0.5087018 0.5617202 0.5771260 0.6471773 0.6947484 0.7109879 0.8185292 0.8655797 0.8804097 0.9163030 0.9700266 1.0073098 1.0662519 1.0979760 1.1343071 1.1582825 1.1632582 1.1863300 1.1907142 1.1998287 1.2435232 1.2571060 1.2767832 1.3530763 1.3816637 1.4320119 1.4628499 1.4984243 1.5579265 1.5752675 1.6536580 1.6923733 1.7592777 1.7941308 1.8187008 1.8892785 1.9153161 1.9257553 1.9432780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.370 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.84000 8173 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849925 -3.3842583 -3.3807407 -3.3800165 -3.3766480 -3.3757371 -2.0033301 -2.0032524 -2.0032090 -2.0031970 -2.0031625 -2.0031037 -2.0023212 -2.0022976 -2.0022860 -2.0021635 -1.4593566 -0.4088896 -0.3800080 -0.3609767 -0.2516245 -0.2094009 0.2466583 0.2631554 0.3076928 0.3144435 0.3476505 0.3623177 0.3724656 0.4515837 0.4765577 0.4865262 0.4932545 0.5104909 0.5606832 0.5717713 0.6438706 0.6944396 0.7125633 0.8118580 0.8735470 0.8870419 0.9361290 0.9761968 1.0063248 1.0410504 1.0798488 1.1263417 1.1598562 1.1645207 1.1857825 1.1904213 1.1979821 1.2434954 1.2576086 1.2766497 1.3495495 1.3804316 1.4324756 1.4678464 1.5245344 1.5614613 1.5974176 1.6441654 1.6944248 1.7504348 1.7839030 1.7909884 1.8863121 1.8996646 1.9264817 1.9316829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 447.125 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.84000 8174 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850584 -3.3842517 -3.3807462 -3.3799500 -3.3766541 -3.3757311 -2.0033068 -2.0032518 -2.0031990 -2.0031879 -2.0031658 -2.0030887 -2.0022862 -2.0022846 -2.0022646 -2.0021479 -1.4594417 -0.4096263 -0.3760803 -0.3635750 -0.2518815 -0.2100915 0.2466897 0.2642756 0.3076251 0.3132174 0.3499705 0.3613946 0.3731555 0.4527103 0.4774893 0.4874594 0.4930777 0.5118448 0.5612929 0.5670547 0.6414122 0.6945214 0.7136452 0.8073998 0.8792223 0.8916053 0.9587626 0.9735178 1.0091643 1.0244552 1.0615390 1.1211186 1.1594517 1.1678751 1.1859984 1.1913586 1.1958664 1.2434216 1.2580405 1.2769465 1.3473963 1.3797620 1.4327198 1.4700744 1.5507962 1.5634131 1.6094654 1.6317650 1.7065330 1.7432975 1.7618508 1.7822236 1.8820519 1.8943027 1.9126655 1.9373682 1.9969032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.083 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.84000 8175 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850803 -3.3842494 -3.3807479 -3.3799277 -3.3766564 -3.3757291 -2.0033101 -2.0032518 -2.0031989 -2.0031865 -2.0031654 -2.0030888 -2.0022936 -2.0022855 -2.0022556 -2.0021506 -1.4594702 -0.4098740 -0.3742233 -0.3649826 -0.2519699 -0.2103254 0.2467006 0.2646654 0.3076413 0.3127511 0.3507915 0.3610787 0.3733741 0.4531271 0.4778407 0.4877767 0.4928877 0.5123566 0.5634569 0.5634743 0.6405126 0.6946012 0.7140262 0.8058501 0.8812907 0.8932313 0.9712511 0.9789739 0.9904335 1.0341953 1.0483146 1.1192434 1.1593201 1.1692418 1.1861372 1.1921036 1.1943932 1.2434187 1.2581493 1.2770905 1.3466774 1.3795248 1.4328107 1.4707506 1.5618022 1.5677481 1.6049799 1.6306353 1.7214607 1.7302107 1.7532181 1.7804243 1.8778280 1.9011478 1.9014996 1.9401049 1.9933492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.86000 8176 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842432 -3.3841937 -3.3808183 -3.3807677 -3.3765560 -3.3758206 -2.0033088 -2.0032401 -2.0032077 -2.0031573 -2.0031430 -2.0030484 -2.0023189 -2.0022651 -2.0022569 -2.0021452 -1.4581874 -0.4044969 -0.3983753 -0.3539474 -0.2482755 -0.2014783 0.2455536 0.2510948 0.3118136 0.3240624 0.3283009 0.3613814 0.3745166 0.4434479 0.4673906 0.4745292 0.4792352 0.5005445 0.5771050 0.5950892 0.6495067 0.6976133 0.7072970 0.8264205 0.8450754 0.8731191 0.8761553 0.9244644 1.0681867 1.0997314 1.1425266 1.1774101 1.1779560 1.1866178 1.1869123 1.1938772 1.2166515 1.2359700 1.2520148 1.2823195 1.3520962 1.3869681 1.3951460 1.4501454 1.4607239 1.4664306 1.5590837 1.6542942 1.7077887 1.8252912 1.8375108 1.8973517 1.9090170 1.9683718 1.9885085 1.9946923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.040 216.112 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.86000 8177 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844581 -3.3841913 -3.3808158 -3.3805526 -3.3765798 -3.3757988 -2.0033083 -2.0032455 -2.0032018 -2.0031640 -2.0031410 -2.0030528 -2.0023106 -2.0022710 -2.0022617 -2.0021458 -1.4584770 -0.4021460 -0.3985569 -0.3547006 -0.2488814 -0.2033356 0.2466714 0.2537003 0.3105877 0.3221074 0.3313083 0.3642106 0.3713903 0.4450429 0.4693902 0.4775790 0.4833912 0.5032742 0.5715598 0.5914260 0.6503520 0.6974680 0.7081838 0.8280111 0.8481627 0.8666402 0.8839472 0.9345705 1.0525307 1.1012181 1.1444070 1.1579597 1.1693233 1.1796711 1.1892320 1.1920051 1.2074171 1.2381139 1.2537138 1.2804544 1.3575855 1.3825367 1.4099793 1.4467261 1.4650792 1.4908693 1.5581145 1.6543466 1.7046387 1.8122557 1.8196685 1.8788146 1.9094455 1.9603695 1.9637529 1.9867628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.78000 0.86000 8178 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846612 -3.3841707 -3.3808330 -3.3803486 -3.3766001 -3.3757797 -2.0033109 -2.0032436 -2.0031929 -2.0031641 -2.0031412 -2.0030565 -2.0023109 -2.0022705 -2.0022622 -2.0021450 -1.4587267 -0.4038272 -0.3941894 -0.3560715 -0.2493792 -0.2051315 0.2474831 0.2563362 0.3095540 0.3201262 0.3347808 0.3666268 0.3686750 0.4467388 0.4710147 0.4803062 0.4869258 0.5056963 0.5664371 0.5869213 0.6485889 0.6965610 0.7097937 0.8251518 0.8517447 0.8694782 0.8956850 0.9472980 1.0368872 1.0968198 1.1314819 1.1468060 1.1602771 1.1768718 1.1888904 1.1905451 1.2038473 1.2397448 1.2552738 1.2787290 1.3556142 1.3787626 1.4286144 1.4468268 1.4710645 1.5213707 1.5587495 1.6556947 1.6998343 1.7913224 1.8078774 1.8582553 1.9092232 1.9384192 1.9537407 1.9765212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.80000 0.86000 8179 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848294 -3.3841541 -3.3808482 -3.3801819 -3.3766177 -3.3757649 -2.0033283 -2.0032523 -2.0032127 -2.0031759 -2.0031471 -2.0030830 -2.0023147 -2.0022760 -2.0022682 -2.0021550 -1.4589321 -0.4055909 -0.3892988 -0.3580485 -0.2497870 -0.2067331 0.2481274 0.2587301 0.3087810 0.3181540 0.3383847 0.3662551 0.3687195 0.4485655 0.4723392 0.4826033 0.4893283 0.5078373 0.5626664 0.5816032 0.6449747 0.6964940 0.7113547 0.8170271 0.8591636 0.8779189 0.9098521 0.9618367 1.0230659 1.0813589 1.1097318 1.1448339 1.1553913 1.1740806 1.1869428 1.1904134 1.2021059 1.2400654 1.2564441 1.2775091 1.3518101 1.3756596 1.4355006 1.4527816 1.4885566 1.5488677 1.5632405 1.6566249 1.6932339 1.7727649 1.7958961 1.8341129 1.9028042 1.9308165 1.9406532 1.9627190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.841 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.86000 8180 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849572 -3.3841408 -3.3808595 -3.3800543 -3.3766306 -3.3757530 -2.0033308 -2.0032512 -2.0032038 -2.0031898 -2.0031586 -2.0030920 -2.0023203 -2.0022843 -2.0022688 -2.0021588 -1.4590895 -0.4069879 -0.3844674 -0.3605583 -0.2501068 -0.2080294 0.2486287 0.2607191 0.3083182 0.3163148 0.3417029 0.3644785 0.3701539 0.4504340 0.4734013 0.4844013 0.4903875 0.5097362 0.5607236 0.5759572 0.6408238 0.6972733 0.7126607 0.8086072 0.8672435 0.8869560 0.9273352 0.9756123 1.0139899 1.0569948 1.0908655 1.1382993 1.1578190 1.1721381 1.1864382 1.1904284 1.2002093 1.2398830 1.2575485 1.2770297 1.3483564 1.3734020 1.4363148 1.4572554 1.5155590 1.5577917 1.5848173 1.6520677 1.6900650 1.7597957 1.7850535 1.8050681 1.8982999 1.9191451 1.9395136 1.9471804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.86000 8181 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850448 -3.3841323 -3.3808672 -3.3799677 -3.3766393 -3.3757451 -2.0033306 -2.0032522 -2.0032018 -2.0031944 -2.0031692 -2.0030878 -2.0022989 -2.0022791 -2.0022714 -2.0021502 -1.4591960 -0.4079447 -0.3800454 -0.3633758 -0.2503302 -0.2089376 0.2489717 0.2621562 0.3081446 0.3148044 0.3442756 0.3632449 0.3710793 0.4520590 0.4741819 0.4856377 0.4903795 0.5112536 0.5607192 0.5705712 0.6373461 0.6983781 0.7135390 0.8022076 0.8736215 0.8940542 0.9484824 0.9822621 1.0151202 1.0308711 1.0721732 1.1323540 1.1613168 1.1711983 1.1866202 1.1909696 1.1979211 1.2392699 1.2582003 1.2769744 1.3458987 1.3719295 1.4365548 1.4597303 1.5440038 1.5602267 1.6068570 1.6380490 1.6968809 1.7516460 1.7735936 1.7787658 1.8981373 1.9053945 1.9309154 1.9473916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.697 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.86000 8182 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850884 -3.3841278 -3.3808709 -3.3799232 -3.3766432 -3.3757410 -2.0033098 -2.0032511 -2.0031940 -2.0031877 -2.0031671 -2.0030864 -2.0022869 -2.0022759 -2.0022615 -2.0021469 -1.4592498 -0.4084299 -0.3768565 -0.3657459 -0.2504459 -0.2094045 0.2491480 0.2629156 0.3081438 0.3139127 0.3456937 0.3626167 0.3715207 0.4530394 0.4746196 0.4862738 0.4900513 0.5121207 0.5624883 0.5660284 0.6353922 0.6991707 0.7139454 0.7988025 0.8771653 0.8978602 0.9718547 0.9821395 1.0009147 1.0312212 1.0543532 1.1290888 1.1633880 1.1708892 1.1875237 1.1918127 1.1958280 1.2389049 1.2587003 1.2772491 1.3446448 1.3712126 1.4367259 1.4609289 1.5599261 1.5696062 1.6103868 1.6303249 1.7109484 1.7409987 1.7551987 1.7741437 1.8922435 1.9075216 1.9186260 1.9529551 1.9994014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.72000 0.88000 8183 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841296 -3.3840744 -3.3809406 -3.3808841 -3.3765298 -3.3758447 -2.0033123 -2.0032402 -2.0032074 -2.0031485 -2.0031421 -2.0030463 -2.0023198 -2.0022616 -2.0022605 -2.0021440 -1.4578812 -0.4087293 -0.3960077 -0.3535002 -0.2474367 -0.1997843 0.2431974 0.2490924 0.3131534 0.3260169 0.3264047 0.3583516 0.3778790 0.4418535 0.4651807 0.4712930 0.4749684 0.4981173 0.5817879 0.5983848 0.6485828 0.6936212 0.7077880 0.8244818 0.8440918 0.8697594 0.8828865 0.9156019 1.0815453 1.1017028 1.1367499 1.1820432 1.1823551 1.1880236 1.1949905 1.2066077 1.2313833 1.2338772 1.2499867 1.2841928 1.3432920 1.3898714 1.3906231 1.4354941 1.4577927 1.4604294 1.5574962 1.6544396 1.7095539 1.8335546 1.8605055 1.9094475 1.9108573 1.9702170 1.9984901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.88000 8184 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843576 -3.3840733 -3.3809371 -3.3806554 -3.3765552 -3.3758216 -2.0033091 -2.0032494 -2.0032076 -2.0031570 -2.0031425 -2.0030473 -2.0023169 -2.0022655 -2.0022571 -2.0021429 -1.4581689 -0.4043091 -0.3984857 -0.3542445 -0.2479644 -0.2015191 0.2457506 0.2510211 0.3118000 0.3242100 0.3280654 0.3612533 0.3745445 0.4433351 0.4670582 0.4744929 0.4792700 0.5011705 0.5756362 0.5952375 0.6492217 0.6952645 0.7084471 0.8285227 0.8426505 0.8658873 0.8850842 0.9251314 1.0695583 1.1027381 1.1397214 1.1732247 1.1773151 1.1877954 1.1929121 1.1938982 1.2164785 1.2352089 1.2518483 1.2821861 1.3497747 1.3844833 1.4044707 1.4477153 1.4551254 1.4728981 1.5562988 1.6543570 1.7063799 1.8219177 1.8396235 1.8890273 1.9160449 1.9692867 1.9859479 1.9984919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1291.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.005 Mflops Seclr4(Backtransform (CPU)) : 0.040 217.361 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.88000 8185 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845776 -3.3840510 -3.3809561 -3.3804356 -3.3765775 -3.3758010 -2.0033184 -2.0032472 -2.0032036 -2.0031654 -2.0031485 -2.0030560 -2.0023175 -2.0022791 -2.0022662 -2.0021468 -1.4584218 -0.4017762 -0.3985286 -0.3556017 -0.2483617 -0.2032873 0.2475891 0.2534951 0.3106132 0.3222462 0.3304303 0.3638264 0.3715447 0.4449349 0.4685060 0.4774161 0.4831064 0.5039661 0.5694612 0.5912587 0.6470962 0.6958565 0.7099265 0.8267051 0.8449500 0.8667479 0.8947760 0.9374683 1.0546420 1.1027898 1.1407317 1.1494338 1.1703615 1.1878093 1.1892501 1.1905022 1.2085816 1.2365495 1.2536916 1.2799706 1.3493948 1.3781610 1.4253619 1.4456923 1.4616069 1.5015320 1.5565234 1.6556245 1.7019857 1.8060891 1.8183629 1.8691142 1.9199389 1.9576602 1.9664219 1.9922348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.982 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.88000 8186 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847637 -3.3840318 -3.3809720 -3.3802491 -3.3765959 -3.3757836 -2.0033183 -2.0032442 -2.0031977 -2.0031619 -2.0031401 -2.0030530 -2.0023085 -2.0022697 -2.0022587 -2.0021429 -1.4586354 -0.4033392 -0.3939819 -0.3575670 -0.2486637 -0.2049461 0.2489744 0.2560486 0.3096791 0.3202497 0.3331829 0.3659827 0.3689701 0.4467629 0.4696133 0.4799755 0.4859467 0.5064769 0.5645199 0.5862112 0.6428777 0.6969932 0.7114775 0.8170861 0.8526589 0.8754729 0.9065980 0.9522263 1.0403470 1.0941545 1.1226801 1.1444992 1.1624925 1.1840908 1.1871239 1.1910106 1.2051419 1.2370525 1.2556543 1.2785112 1.3468264 1.3727183 1.4383833 1.4460558 1.4788432 1.5324498 1.5584624 1.6579298 1.6956043 1.7870357 1.8008695 1.8484186 1.9177387 1.9427613 1.9574553 1.9804826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 973.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.80000 0.88000 8187 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849126 -3.3840167 -3.3809858 -3.3801019 -3.3766115 -3.3757701 -2.0033331 -2.0032442 -2.0032131 -2.0031749 -2.0031584 -2.0030777 -2.0023102 -2.0022776 -2.0022694 -2.0021540 -1.4588057 -0.4048829 -0.3890632 -0.3600890 -0.2488922 -0.2063711 0.2500662 0.2583098 0.3090522 0.3183005 0.3359979 0.3668585 0.3676750 0.4487917 0.4703891 0.4820544 0.4874824 0.5086574 0.5614704 0.5804823 0.6378712 0.6990208 0.7126759 0.8065531 0.8611910 0.8869003 0.9210188 0.9682245 1.0283526 1.0734718 1.1017962 1.1462159 1.1563431 1.1812167 1.1861377 1.1913033 1.2025441 1.2365715 1.2569686 1.2774078 1.3439247 1.3684824 1.4399320 1.4501601 1.5060164 1.5537047 1.5702699 1.6579362 1.6887697 1.7702773 1.7866028 1.8220046 1.9110362 1.9360428 1.9507217 1.9653834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.88000 8188 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850209 -3.3840057 -3.3809955 -3.3799947 -3.3766223 -3.3757602 -2.0033342 -2.0032441 -2.0032081 -2.0031891 -2.0031692 -2.0030869 -2.0023130 -2.0022853 -2.0022706 -2.0021556 -1.4589296 -0.4060383 -0.3843342 -0.3630187 -0.2490558 -0.2074602 0.2508837 0.2600712 0.3087459 0.3165710 0.3384686 0.3653241 0.3688293 0.4508305 0.4708375 0.4835957 0.4878055 0.5104419 0.5605916 0.5746630 0.6333480 0.7015634 0.7133107 0.7978155 0.8683576 0.8970563 0.9394359 0.9825994 1.0218049 1.0464919 1.0827935 1.1436524 1.1563299 1.1796009 1.1862028 1.1914913 1.2000896 1.2356240 1.2583126 1.2771951 1.3415470 1.3656182 1.4399720 1.4531480 1.5356096 1.5578232 1.5965506 1.6480364 1.6897725 1.7590321 1.7758464 1.7913070 1.9098555 1.9208145 1.9475844 1.9588442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 948.700 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.84000 0.88000 8189 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850864 -3.3839992 -3.3810010 -3.3799288 -3.3766282 -3.3757541 -2.0033258 -2.0032407 -2.0031974 -2.0031852 -2.0031658 -2.0030807 -2.0022876 -2.0022790 -2.0022726 -2.0021471 -1.4590049 -0.4067469 -0.3803267 -0.3659164 -0.2491555 -0.2081419 0.2513925 0.2611928 0.3086880 0.3153138 0.3401763 0.3643793 0.3695015 0.4524463 0.4710095 0.4845501 0.4874969 0.5116483 0.5617829 0.5693429 0.6302513 0.7038753 0.7133591 0.7920729 0.8731725 0.9035489 0.9619210 0.9898542 1.0163791 1.0283008 1.0639427 1.1399255 1.1586160 1.1788422 1.1880683 1.1918758 1.1975568 1.2347672 1.2590826 1.2773408 1.3400672 1.3639787 1.4401532 1.4550462 1.5587157 1.5642791 1.6155376 1.6319430 1.6999252 1.7515522 1.7627102 1.7699245 1.9067724 1.9145295 1.9354778 1.9658258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.88000 8190 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851082 -3.3839975 -3.3810028 -3.3799059 -3.3766303 -3.3757525 -2.0032975 -2.0032503 -2.0031910 -2.0031844 -2.0031643 -2.0030826 -2.0022781 -2.0022749 -2.0022527 -2.0021412 -1.4590301 -0.4069855 -0.3784729 -0.3673951 -0.2491892 -0.2083736 0.2515665 0.2615793 0.3087025 0.3148392 0.3407886 0.3640638 0.3697193 0.4530809 0.4710362 0.4848794 0.4872831 0.5120798 0.5641101 0.5656255 0.6291501 0.7048784 0.7132328 0.7900677 0.8748884 0.9057352 0.9820558 0.9922282 0.9938430 1.0374635 1.0504695 1.1385219 1.1595923 1.1787483 1.1893837 1.1919093 1.1962307 1.2344780 1.2594596 1.2775320 1.3395912 1.3634313 1.4402718 1.4557543 1.5596555 1.5804642 1.6108785 1.6313378 1.7093658 1.7415636 1.7542297 1.7680274 1.9017284 1.9195052 1.9277084 1.9698464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 956.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.70000 0.90000 8191 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840098 -3.3839488 -3.3810697 -3.3810067 -3.3765020 -3.3758707 -2.0033199 -2.0032401 -2.0032108 -2.0031412 -2.0031353 -2.0030523 -2.0023344 -2.0022640 -2.0022584 -2.0021429 -1.4575817 -0.4129397 -0.3934027 -0.3530625 -0.2467252 -0.1982313 0.2394390 0.2479300 0.3146120 0.3254459 0.3281572 0.3552877 0.3814283 0.4404081 0.4630200 0.4679560 0.4706533 0.4953076 0.5866704 0.6013359 0.6480625 0.6884294 0.7080342 0.8201012 0.8486971 0.8675555 0.8906698 0.9074701 1.0861938 1.1096121 1.1297939 1.1796614 1.1833400 1.1922425 1.1976458 1.2243281 1.2334533 1.2454723 1.2535178 1.2859340 1.3347973 1.3839429 1.3950214 1.4110776 1.4578320 1.4663601 1.5566139 1.6549296 1.7112048 1.8431978 1.8816070 1.9059396 1.9242620 1.9675288 1.9982389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.90000 8192 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842498 -3.3839489 -3.3810649 -3.3807666 -3.3765289 -3.3758461 -2.0033215 -2.0032495 -2.0032132 -2.0031501 -2.0031397 -2.0030527 -2.0023317 -2.0022641 -2.0022605 -2.0021434 -1.4578628 -0.4085945 -0.3960447 -0.3537908 -0.2472247 -0.1997560 0.2432324 0.2491687 0.3131323 0.3259686 0.3263964 0.3582242 0.3778995 0.4416952 0.4648087 0.4712656 0.4751151 0.4985652 0.5801888 0.5988249 0.6484324 0.6913941 0.7084220 0.8265482 0.8430959 0.8642391 0.8893569 0.9162438 1.0838271 1.1037421 1.1337612 1.1793761 1.1844798 1.1875399 1.1938696 1.2110537 1.2299647 1.2336818 1.2495117 1.2838660 1.3408667 1.3882547 1.3987099 1.4306431 1.4588632 1.4634636 1.5553352 1.6545446 1.7081468 1.8310135 1.8613949 1.8996018 1.9192388 1.9706836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 862.587 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.90000 8193 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844856 -3.3839252 -3.3810843 -3.3805296 -3.3765526 -3.3758236 -2.0033130 -2.0032436 -2.0032068 -2.0031519 -2.0031419 -2.0030421 -2.0023149 -2.0022654 -2.0022622 -2.0021396 -1.4581141 -0.4040045 -0.3983647 -0.3551267 -0.2475615 -0.2014088 0.2465191 0.2509744 0.3117941 0.3243553 0.3272754 0.3608856 0.3746800 0.4430961 0.4661329 0.4743722 0.4792657 0.5016524 0.5731170 0.5955505 0.6459206 0.6936353 0.7093899 0.8305016 0.8391375 0.8637079 0.8967446 0.9279178 1.0716389 1.1052783 1.1360956 1.1648174 1.1769441 1.1890166 1.1909014 1.2016122 1.2162193 1.2345054 1.2518317 1.2814954 1.3410076 1.3799984 1.4210364 1.4404719 1.4587373 1.4838114 1.5555009 1.6557463 1.7042209 1.8160766 1.8369812 1.8789083 1.9279121 1.9717651 1.9812039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.90000 8194 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846894 -3.3839041 -3.3811023 -3.3803260 -3.3765734 -3.3758046 -2.0033223 -2.0032420 -2.0032029 -2.0031581 -2.0031418 -2.0030505 -2.0023138 -2.0022689 -2.0022669 -2.0021444 -1.4583310 -0.4011974 -0.3983713 -0.3570704 -0.2477851 -0.2030455 0.2489789 0.2533836 0.3106899 0.3223737 0.3289392 0.3631823 0.3718445 0.4447593 0.4670918 0.4771498 0.4825310 0.5044989 0.5670732 0.5909374 0.6410896 0.6960653 0.7108195 0.8196675 0.8469094 0.8719530 0.9066587 0.9423343 1.0576988 1.1027995 1.1347011 1.1421168 1.1720244 1.1871362 1.1885865 1.1970831 1.2090260 1.2347749 1.2541264 1.2793599 1.3390991 1.3720916 1.4391898 1.4428643 1.4704573 1.5137171 1.5568273 1.6582149 1.6986711 1.7989343 1.8120787 1.8604819 1.9316409 1.9570066 1.9692946 1.9959723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 778.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.90000 8195 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848583 -3.3838871 -3.3811175 -3.3801588 -3.3765898 -3.3757893 -2.0033321 -2.0032427 -2.0031976 -2.0031653 -2.0031551 -2.0030567 -2.0023174 -2.0022748 -2.0022603 -2.0021410 -1.4585096 -0.4026147 -0.3936971 -0.3595856 -0.2479326 -0.2045307 0.2507757 0.2559354 0.3098905 0.3203702 0.3309081 0.3650440 0.3694726 0.4467544 0.4676669 0.4795032 0.4845526 0.5070415 0.5628793 0.5852951 0.6352464 0.6992006 0.7121637 0.8068644 0.8561104 0.8850099 0.9182605 0.9587885 1.0447911 1.0888288 1.1131789 1.1424622 1.1657607 1.1848582 1.1867664 1.1951963 1.2050799 1.2343043 1.2561989 1.2779779 1.3368163 1.3656446 1.4427922 1.4470167 1.4963989 1.5435992 1.5611204 1.6608537 1.6905236 1.7815687 1.7916035 1.8379595 1.9253305 1.9487218 1.9629955 1.9827790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 700.579 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.90000 8196 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849872 -3.3838737 -3.3811290 -3.3800316 -3.3766026 -3.3757771 -2.0033389 -2.0032261 -2.0031903 -2.0031832 -2.0031647 -2.0030856 -2.0023171 -2.0022972 -2.0022615 -2.0021510 -1.4586465 -0.4039316 -0.3888077 -0.3625675 -0.2480285 -0.2057488 0.2521451 0.2581187 0.3094339 0.3184834 0.3328867 0.3664230 0.3676365 0.4489940 0.4678055 0.4813402 0.4852968 0.5091799 0.5609725 0.5792156 0.6296908 0.7029355 0.7130697 0.7954980 0.8641192 0.8987112 0.9328867 0.9758905 1.0347923 1.0638016 1.0932033 1.1463805 1.1594889 1.1842134 1.1855908 1.1944344 1.2021149 1.2330267 1.2580108 1.2775613 1.3347663 1.3608941 1.4426999 1.4508864 1.5264114 1.5561613 1.5823097 1.6575799 1.6855520 1.7672113 1.7769277 1.8090830 1.9206662 1.9362297 1.9604533 1.9734561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 968.885 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.82000 0.90000 8197 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850739 -3.3838648 -3.3811367 -3.3799449 -3.3766117 -3.3757690 -2.0033344 -2.0032273 -2.0032016 -2.0031830 -2.0031696 -2.0030755 -2.0022921 -2.0022801 -2.0022709 -2.0021457 -1.4587393 -0.4048449 -0.3843097 -0.3657407 -0.2480869 -0.2066104 0.2531094 0.2596738 0.3092806 0.3169306 0.3345085 0.3663416 0.3673628 0.4511629 0.4675333 0.4826115 0.4851638 0.5107668 0.5613862 0.5732994 0.6254175 0.7067978 0.7132337 0.7868761 0.8700952 0.9088392 0.9525108 0.9906073 1.0302356 1.0355899 1.0740838 1.1489457 1.1553603 1.1841181 1.1871525 1.1938566 1.1992521 1.2316196 1.2593769 1.2774096 1.3332594 1.3577906 1.4430510 1.4534343 1.5556596 1.5589126 1.6090475 1.6420137 1.6911484 1.7578512 1.7677857 1.7781998 1.9204953 1.9223914 1.9504763 1.9787416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.242 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.90000 8198 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851178 -3.3838606 -3.3811406 -3.3799007 -3.3766156 -3.3757650 -2.0033278 -2.0032279 -2.0031950 -2.0031832 -2.0031657 -2.0030767 -2.0022839 -2.0022794 -2.0022730 -2.0021437 -1.4587861 -0.4053093 -0.3811019 -0.3682735 -0.2481149 -0.2070561 0.2536119 0.2604786 0.3092938 0.3160150 0.3354276 0.3657109 0.3677961 0.4526148 0.4671506 0.4832604 0.4848459 0.5116235 0.5637859 0.5681316 0.6231049 0.7101034 0.7123430 0.7821374 0.8733394 0.9138001 0.9762799 0.9976957 1.0066870 1.0373976 1.0560262 1.1487961 1.1545913 1.1840509 1.1899206 1.1925677 1.1972088 1.2307262 1.2600255 1.2775323 1.3324640 1.3563178 1.4432792 1.4546796 1.5599450 1.5807944 1.6185350 1.6304897 1.7012111 1.7500789 1.7564917 1.7633130 1.9106649 1.9276912 1.9402977 1.9865854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 862.587 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.92000 8199 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838840 -3.3838174 -3.3812038 -3.3811353 -3.3764733 -3.3758978 -2.0033224 -2.0032398 -2.0032188 -2.0031345 -2.0031338 -2.0030516 -2.0023353 -2.0022669 -2.0022558 -2.0021416 -1.4572938 -0.4169359 -0.3907524 -0.3526413 -0.2460599 -0.1969330 0.2350450 0.2471603 0.3161854 0.3256041 0.3300658 0.3522199 0.3851484 0.4391564 0.4608934 0.4645699 0.4662817 0.4922631 0.5911421 0.6039716 0.6481308 0.6828592 0.7078619 0.8152897 0.8559982 0.8665982 0.8998270 0.9002124 1.0843526 1.1180566 1.1250900 1.1758286 1.1816940 1.1924643 1.2027116 1.2347068 1.2379656 1.2448322 1.2766705 1.2876930 1.3275144 1.3769758 1.3844468 1.4027447 1.4590771 1.4764590 1.5562892 1.6556300 1.7127445 1.8534829 1.8909665 1.8993359 1.9433506 1.9641204 1.9997674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.006 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.92000 8200 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841349 -3.3838185 -3.3811982 -3.3808844 -3.3765013 -3.3758715 -2.0033275 -2.0032485 -2.0032107 -2.0031409 -2.0031354 -2.0030535 -2.0023395 -2.0022646 -2.0022586 -2.0021428 -1.4575634 -0.4128239 -0.3934030 -0.3533467 -0.2465799 -0.1981666 0.2394714 0.2480047 0.3145803 0.3252690 0.3283108 0.3551645 0.3814411 0.4402007 0.4625923 0.4679455 0.4709366 0.4956164 0.5847058 0.6022231 0.6481210 0.6863591 0.7080700 0.8220487 0.8491453 0.8628856 0.8956497 0.9080844 1.0900243 1.1096881 1.1270578 1.1772744 1.1869018 1.1912958 1.1960627 1.2271541 1.2336648 1.2454005 1.2509439 1.2857792 1.3323013 1.3909778 1.3938455 1.4090661 1.4583258 1.4686230 1.5550321 1.6550180 1.7099345 1.8413477 1.8808108 1.9072160 1.9207215 1.9683297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.72000 0.92000 8201 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843863 -3.3837933 -3.3812193 -3.3806318 -3.3765267 -3.3758476 -2.0033171 -2.0032340 -2.0032129 -2.0031507 -2.0031415 -2.0030437 -2.0023176 -2.0022645 -2.0022580 -2.0021397 -1.4578082 -0.4083327 -0.3958593 -0.3546543 -0.2468990 -0.1996209 0.2438923 0.2492182 0.3130887 0.3253088 0.3265214 0.3578806 0.3780098 0.4413162 0.4638213 0.4711872 0.4754155 0.4988759 0.5769643 0.5998258 0.6451839 0.6900020 0.7082280 0.8313110 0.8399175 0.8607845 0.9007234 0.9188681 1.0864530 1.1059376 1.1302101 1.1756620 1.1796758 1.1902783 1.1916338 1.2154918 1.2277692 1.2342505 1.2493320 1.2830906 1.3321201 1.3830355 1.4152661 1.4286777 1.4620969 1.4717560 1.5551533 1.6558631 1.7064158 1.8261005 1.8573056 1.8878695 1.9307756 1.9737061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1649.697 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.529 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.92000 8202 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846073 -3.3837707 -3.3812387 -3.3804107 -3.3765489 -3.3758269 -2.0033197 -2.0032316 -2.0032086 -2.0031521 -2.0031346 -2.0030392 -2.0023167 -2.0022723 -2.0022639 -2.0021386 -1.4580237 -0.4035958 -0.3980064 -0.3565673 -0.2470772 -0.2011532 0.2478564 0.2509419 0.3118121 0.3244588 0.3259528 0.3602859 0.3749312 0.4427002 0.4647065 0.4741685 0.4791075 0.5019767 0.5699975 0.5957935 0.6397491 0.6938147 0.7090920 0.8251272 0.8421729 0.8679442 0.9092038 0.9325914 1.0744294 1.1071252 1.1315832 1.1552530 1.1758799 1.1883824 1.1903729 1.2071344 1.2150947 1.2341130 1.2521816 1.2804748 1.3303731 1.3728656 1.4378972 1.4398548 1.4659718 1.4960066 1.5564957 1.6581667 1.7017322 1.8087711 1.8292950 1.8701081 1.9407845 1.9737766 1.9771031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.92000 8203 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847940 -3.3837518 -3.3812555 -3.3802252 -3.3765677 -3.3758094 -2.0033283 -2.0032322 -2.0032055 -2.0031572 -2.0031551 -2.0030403 -2.0023162 -2.0022743 -2.0022602 -2.0021373 -1.4582058 -0.4004107 -0.3980982 -0.3590606 -0.2471641 -0.2026246 0.2506427 0.2535260 0.3108355 0.3224845 0.3268062 0.3623079 0.3722892 0.4444710 0.4651912 0.4767676 0.4816236 0.5048392 0.5647468 0.5903810 0.6330968 0.6979827 0.7104319 0.8102552 0.8521548 0.8811919 0.9190081 0.9488083 1.0615803 1.1006774 1.1250136 1.1375085 1.1737253 1.1852029 1.1882375 1.2022192 1.2079891 1.2334440 1.2549762 1.2785991 1.3283717 1.3641492 1.4437303 1.4482633 1.4872611 1.5266180 1.5591985 1.6616154 1.6940793 1.7913725 1.8027028 1.8514611 1.9402187 1.9587881 1.9730393 1.9992877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.78000 0.92000 8204 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849440 -3.3837369 -3.3812690 -3.3800780 -3.3765821 -3.3757960 -2.0033436 -2.0032304 -2.0031983 -2.0031713 -2.0031615 -2.0030771 -2.0023212 -2.0022860 -2.0022614 -2.0021474 -1.4583512 -0.4016609 -0.3933548 -0.3620569 -0.2471979 -0.2039092 0.2524351 0.2563970 0.3102099 0.3205057 0.3279236 0.3638955 0.3701572 0.4466514 0.4651655 0.4788876 0.4828373 0.5073451 0.5617717 0.5841721 0.6265360 0.7023596 0.7120658 0.7963794 0.8610201 0.8975109 0.9302481 0.9666172 1.0501776 1.0810647 1.1034297 1.1403225 1.1698115 1.1833657 1.1866884 1.1994471 1.2036189 1.2319514 1.2571947 1.2777317 1.3265360 1.3573621 1.4452734 1.4519403 1.5169926 1.5523336 1.5688405 1.6638658 1.6851108 1.7759065 1.7819955 1.8262150 1.9320724 1.9490471 1.9699708 1.9902997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.242 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 0.92000 8205 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837258 -3.3812786 -3.3799706 -3.3765928 -3.3757859 -2.0033386 -2.0032290 -2.0031912 -2.0031746 -2.0031698 -2.0030696 -2.0022990 -2.0022817 -2.0022603 -2.0021389 -1.4584571 -0.4027480 -0.3885801 -0.3653719 -0.2472051 -0.2049024 0.2537483 0.2586992 0.3099309 0.3187334 0.3290432 0.3650174 0.3685998 0.4491031 0.4645463 0.4804671 0.4830083 0.5093495 0.5612768 0.5778079 0.6210955 0.7061631 0.7141966 0.7846372 0.8680749 0.9123643 0.9453070 0.9844696 1.0421120 1.0529508 1.0840973 1.1445622 1.1650699 1.1843201 1.1867136 1.1976536 1.2003543 1.2301256 1.2592626 1.2776147 1.3251575 1.3526854 1.4461486 1.4546774 1.5469961 1.5590814 1.5960334 1.6543706 1.6847853 1.7641934 1.7686333 1.7959258 1.9295160 1.9340740 1.9628169 1.9926754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 862.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.92000 8206 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851170 -3.3837192 -3.3812842 -3.3799051 -3.3765990 -3.3757798 -2.0033344 -2.0032236 -2.0031873 -2.0031775 -2.0031645 -2.0030706 -2.0022931 -2.0022801 -2.0022605 -2.0021381 -1.4585214 -0.4034213 -0.3845369 -0.3685114 -0.2472034 -0.2055289 0.2545949 0.2601387 0.3099025 0.3174413 0.3298746 0.3656628 0.3676667 0.4513520 0.4635295 0.4814433 0.4827247 0.5106630 0.5630679 0.5718596 0.6175171 0.7083823 0.7167219 0.7763417 0.8727025 0.9212525 0.9666158 0.9990022 1.0233896 1.0402782 1.0654270 1.1478928 1.1608687 1.1863991 1.1878435 1.1950940 1.1983147 1.2286686 1.2606489 1.2777537 1.3242173 1.3499503 1.4467056 1.4564193 1.5612061 1.5746490 1.6207497 1.6352531 1.6926333 1.7567702 1.7612120 1.7672991 1.9193681 1.9345036 1.9527550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.84000 0.92000 8207 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851391 -3.3837172 -3.3812863 -3.3798828 -3.3766016 -3.3757778 -2.0033228 -2.0032332 -2.0031994 -2.0031774 -2.0031659 -2.0030734 -2.0022953 -2.0022732 -2.0022679 -2.0021403 -1.4585430 -0.4036485 -0.3826956 -0.3700478 -0.2472019 -0.2057428 0.2548889 0.2606254 0.3099329 0.3169522 0.3301843 0.3658601 0.3673720 0.4523695 0.4629410 0.4817733 0.4825610 0.5111173 0.5662551 0.5672865 0.6162687 0.7090283 0.7179783 0.7732426 0.8743267 0.9239882 0.9886099 0.9974549 1.0061093 1.0470111 1.0508827 1.1492115 1.1590547 1.1867617 1.1913683 1.1914558 1.1978643 1.2280301 1.2609695 1.2778354 1.3238713 1.3489292 1.4469219 1.4570118 1.5618343 1.5916014 1.6191081 1.6327388 1.6983878 1.7514481 1.7558995 1.7588538 1.9143807 1.9394255 1.9454029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.606 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 729.229 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.198 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.94000 8208 MATRIX SIZE 682 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837513 -3.3836804 -3.3813417 -3.3812683 -3.3764435 -3.3759252 -2.0033094 -2.0032216 -2.0032161 -2.0031330 -2.0031191 -2.0030341 -2.0022669 -2.0022424 -2.0022382 -2.0021207 -1.4570221 -0.4206500 -0.3881323 -0.3522431 -0.2453661 -0.1959870 0.2304712 0.2466833 0.3178718 0.3264600 0.3318579 0.3491802 0.3890399 0.4381329 0.4588108 0.4611870 0.4618623 0.4891112 0.5944852 0.6063413 0.6489823 0.6778146 0.7071067 0.8110588 0.8640979 0.8669565 0.8939480 0.9106884 1.0805155 1.1107836 1.1349836 1.1714112 1.1778067 1.1912685 1.2083857 1.2355615 1.2397774 1.2552945 1.2893822 1.3017506 1.3224008 1.3609663 1.3691181 1.4095269 1.4641320 1.4882702 1.5569492 1.6567627 1.7140703 1.8624021 1.8685484 1.9131696 1.9649328 1.9667409 1.9901775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.94000 8209 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840133 -3.3836826 -3.3813358 -3.3810082 -3.3764727 -3.3758980 -2.0033182 -2.0032299 -2.0032185 -2.0031346 -2.0031332 -2.0030502 -2.0023172 -2.0022602 -2.0022522 -2.0021356 -1.4572757 -0.4168301 -0.3907279 -0.3529194 -0.2459534 -0.1968593 0.2351226 0.2471924 0.3161408 0.3254529 0.3302233 0.3521065 0.3851567 0.4388995 0.4603606 0.4645767 0.4667570 0.4924633 0.5886277 0.6054312 0.6484103 0.6809853 0.7072875 0.8174974 0.8570289 0.8629290 0.9005813 0.9038704 1.0883389 1.1149845 1.1251683 1.1731380 1.1853005 1.1914011 1.2018144 1.2355713 1.2396611 1.2442990 1.2724382 1.2888696 1.3248752 1.3813692 1.3883118 1.3996369 1.4602085 1.4780215 1.5553369 1.6558418 1.7116827 1.8523705 1.8896346 1.9007834 1.9359733 1.9666509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.70000 0.94000 8210 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842797 -3.3836569 -3.3813582 -3.3807423 -3.3764995 -3.3758729 -2.0033308 -2.0032362 -2.0032123 -2.0031395 -2.0031394 -2.0030511 -2.0023218 -2.0022587 -2.0022552 -2.0021381 -1.4575092 -0.4125685 -0.3931950 -0.3541918 -0.2462971 -0.1980372 0.2401119 0.2480418 0.3144873 0.3246451 0.3285240 0.3548510 0.3815216 0.4396754 0.4615057 0.4679132 0.4715795 0.4957876 0.5805557 0.6040605 0.6449748 0.6854059 0.7065764 0.8274110 0.8484959 0.8586298 0.9061025 0.9105866 1.0940675 1.1097051 1.1244406 1.1727320 1.1878687 1.1912392 1.1925829 1.2283841 1.2338310 1.2456540 1.2474197 1.2853652 1.3237702 1.3873412 1.4061834 1.4141418 1.4641387 1.4717500 1.5554625 1.6561957 1.7087160 1.8374727 1.8755299 1.8963972 1.9259162 1.9731187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.94000 8211 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845165 -3.3836327 -3.3813793 -3.3805039 -3.3765232 -3.3758506 -2.0033219 -2.0032309 -2.0032154 -2.0031469 -2.0031369 -2.0030378 -2.0023021 -2.0022569 -2.0022543 -2.0021337 -1.4577183 -0.4079500 -0.3954520 -0.3560662 -0.2464654 -0.1993869 0.2451661 0.2492277 0.3130390 0.3240879 0.3267054 0.3573351 0.3782178 0.4406977 0.4623688 0.4710551 0.4756922 0.4990374 0.5729274 0.6007472 0.6389327 0.6904614 0.7064642 0.8330353 0.8384771 0.8645057 0.9133363 0.9232717 1.0894428 1.1079949 1.1261601 1.1688587 1.1747237 1.1884414 1.1936782 1.2169842 1.2245850 1.2360283 1.2498053 1.2821158 1.3217977 1.3750647 1.4319594 1.4352694 1.4670102 1.4824504 1.5570017 1.6582416 1.7045271 1.8195838 1.8485830 1.8775400 1.9414286 1.9786263 1.9941900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.74000 0.94000 8212 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847216 -3.3836121 -3.3813985 -3.3803008 -3.3765441 -3.3758317 -2.0033313 -2.0032350 -2.0032142 -2.0031660 -2.0031496 -2.0030396 -2.0023179 -2.0022782 -2.0022663 -2.0021417 -1.4578991 -0.4030967 -0.3974094 -0.3585249 -0.2465178 -0.2007688 0.2496324 0.2510108 0.3118787 0.3237226 0.3248526 0.3594916 0.3753083 0.4421133 0.4628567 0.4738728 0.4787022 0.5021277 0.5667920 0.5956857 0.6315001 0.6957346 0.7072493 0.8166736 0.8492965 0.8767422 0.9221013 0.9388325 1.0778439 1.1076006 1.1261283 1.1450685 1.1734755 1.1860149 1.1922969 1.2087542 1.2127173 1.2347421 1.2530847 1.2795829 1.3198529 1.3641355 1.4438485 1.4504135 1.4797310 1.5090206 1.5595306 1.6613998 1.6981816 1.8006970 1.8186282 1.8617286 1.9504584 1.9695895 1.9799958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.76000 0.94000 8213 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848904 -3.3835952 -3.3814135 -3.3801335 -3.3765604 -3.3758163 -2.0033374 -2.0032314 -2.0032067 -2.0031645 -2.0031559 -2.0030396 -2.0023188 -2.0022776 -2.0022608 -2.0021366 -1.4580482 -0.3994235 -0.3977248 -0.3615097 -0.2465036 -0.2020506 0.2516965 0.2547468 0.3110772 0.3225203 0.3240624 0.3612664 0.3728900 0.4440161 0.4628187 0.4762672 0.4804305 0.5049544 0.5628276 0.5894731 0.6239807 0.7005675 0.7093275 0.8009020 0.8590230 0.8936008 0.9315292 0.9565461 1.0662204 1.0961965 1.1137683 1.1341679 1.1741027 1.1847994 1.1886901 1.2034629 1.2057535 1.2333298 1.2562636 1.2782402 1.3182024 1.3553917 1.4485016 1.4543979 1.5078645 1.5396509 1.5642134 1.6657922 1.6887817 1.7838548 1.7929460 1.8410902 1.9443020 1.9579930 1.9778558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 1270.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.12000 0.78000 0.94000 8214 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850194 -3.3835822 -3.3814256 -3.3800064 -3.3765729 -3.3758044 -2.0033456 -2.0032331 -2.0031991 -2.0031712 -2.0031687 -2.0030764 -2.0023208 -2.0022930 -2.0022609 -2.0021450 -1.4581627 -0.4004885 -0.3929862 -0.3648907 -0.2464617 -0.2031185 0.2530669 0.2582473 0.3106502 0.3206683 0.3242187 0.3626137 0.3710198 0.4463958 0.4620882 0.4781314 0.4809926 0.5073516 0.5613742 0.5827764 0.6174089 0.7035996 0.7137487 0.7864892 0.8670870 0.9122717 0.9423248 0.9753639 1.0562631 1.0714158 1.0936588 1.1376375 1.1741083 1.1829146 1.1870147 1.1999621 1.2011187 1.2312924 1.2587459 1.2777069 1.3168295 1.3488194 1.4500433 1.4571255 1.5380520 1.5587944 1.5813653 1.6653554 1.6809412 1.7701889 1.7740262 1.8134583 1.9375327 1.9450393 1.9723995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.94000 8215 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851060 -3.3835733 -3.3814332 -3.3799196 -3.3765813 -3.3757962 -2.0033384 -2.0032309 -2.0031980 -2.0031739 -2.0031627 -2.0030658 -2.0023002 -2.0022862 -2.0022586 -2.0021384 -1.4582402 -0.4013456 -0.3884618 -0.3683555 -0.2464190 -0.2038812 0.2540972 0.2607351 0.3105419 0.3190933 0.3244942 0.3635130 0.3697509 0.4490634 0.4606352 0.4794290 0.4808722 0.5091296 0.5623980 0.5762126 0.6125623 0.7048925 0.7197455 0.7744403 0.8729670 0.9269779 0.9583734 0.9935508 1.0413030 1.0498285 1.0752629 1.1411942 1.1722424 1.1839654 1.1875887 1.1968065 1.1982105 1.2293952 1.2607944 1.2780366 1.3158886 1.3445694 1.4509743 1.4593338 1.5631046 1.5669797 1.6098501 1.6489375 1.6858574 1.7610853 1.7623194 1.7836564 1.9279669 1.9402102 1.9635111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 994.674 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.82000 0.94000 8216 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851495 -3.3835685 -3.3814368 -3.3798757 -3.3765854 -3.3757921 -2.0033287 -2.0032240 -2.0031966 -2.0031722 -2.0031586 -2.0030605 -2.0022842 -2.0022820 -2.0022551 -2.0021355 -1.4582794 -0.4017846 -0.3852570 -0.3710180 -0.2463935 -0.2042780 0.2546578 0.2620201 0.3105875 0.3181568 0.3246886 0.3639614 0.3691145 0.4513065 0.4590186 0.4800929 0.4806443 0.5100851 0.5655288 0.5703132 0.6099905 0.7053707 0.7244941 0.7668004 0.8761073 0.9335298 0.9818977 1.0059851 1.0125341 1.0488989 1.0591582 1.1432609 1.1700839 1.1877383 1.1882760 1.1925529 1.1972718 1.2282492 1.2620590 1.2786236 1.3154076 1.3424875 1.4514376 1.4605104 1.5649717 1.5910618 1.6280971 1.6312279 1.6926751 1.7563605 1.7567801 1.7611174 1.9188016 1.9454352 1.9540371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.444 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.64000 0.96000 8217 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836155 -3.3835397 -3.3814854 -3.3814072 -3.3764128 -3.3759553 -2.0033190 -2.0032382 -2.0032244 -2.0031408 -2.0031134 -2.0030223 -2.0022720 -2.0022483 -2.0022403 -2.0021148 -1.4567709 -0.4240376 -0.3856031 -0.3518750 -0.2445785 -0.1954757 0.2260127 0.2465251 0.3196475 0.3277158 0.3334913 0.3461916 0.3930575 0.4373440 0.4567992 0.4573874 0.4578511 0.4859308 0.5960143 0.6084902 0.6506287 0.6742474 0.7056025 0.8077133 0.8686647 0.8720320 0.8887606 0.9233331 1.0755937 1.1010675 1.1448896 1.1662090 1.1716466 1.1885991 1.2124489 1.2309647 1.2427422 1.2677948 1.2908136 1.3158556 1.3258120 1.3425641 1.3606974 1.4184421 1.4723211 1.5015996 1.5578931 1.6579191 1.7145942 1.8385953 1.8732687 1.9235151 1.9580873 1.9750655 1.9929581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1785.662 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 702.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.625 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.66000 0.96000 8218 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3838852 -3.3835423 -3.3814782 -3.3811380 -3.3764429 -3.3759258 -2.0033106 -2.0032243 -2.0032205 -2.0031362 -2.0031180 -2.0030263 -2.0022974 -2.0022612 -2.0022421 -2.0021238 -1.4570041 -0.4205505 -0.3880900 -0.3525157 -0.2452762 -0.1959254 0.2305918 0.2466759 0.3177987 0.3263326 0.3320169 0.3490787 0.3890259 0.4378178 0.4580666 0.4612078 0.4626386 0.4892191 0.5914416 0.6083240 0.6493556 0.6762659 0.7059326 0.8136382 0.8613694 0.8683349 0.8943825 0.9136142 1.0839555 1.1078954 1.1351212 1.1678793 1.1816149 1.1896769 1.2072486 1.2366247 1.2400187 1.2552517 1.2844826 1.3027457 1.3192409 1.3622653 1.3771028 1.4069580 1.4659316 1.4893302 1.5563464 1.6569145 1.7132401 1.8627797 1.8682974 1.9093606 1.9579347 1.9681759 1.9930114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 0.96000 8219 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841657 -3.3835160 -3.3815019 -3.3808585 -3.3764708 -3.3759000 -2.0033292 -2.0032358 -2.0032252 -2.0031381 -2.0031319 -2.0030516 -2.0023114 -2.0022607 -2.0022455 -2.0021317 -1.4572217 -0.4165736 -0.3905098 -0.3537468 -0.2456858 -0.1967587 0.2357688 0.2471770 0.3159856 0.3249273 0.3304721 0.3518270 0.3852027 0.4382199 0.4591377 0.4645921 0.4677874 0.4925220 0.5835130 0.6081039 0.6453338 0.6806398 0.7044902 0.8238587 0.8558569 0.8607470 0.9028636 0.9131220 1.0921271 1.1123782 1.1254759 1.1675430 1.1879267 1.1901953 1.1989756 1.2367625 1.2405940 1.2425494 1.2647613 1.2904546 1.3165401 1.3905483 1.3933177 1.4024079 1.4666231 1.4798783 1.5563909 1.6569170 1.7108692 1.8497934 1.8854829 1.8968222 1.9254662 1.9738202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2713.839 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.480 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.70000 0.96000 8220 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844180 -3.3834901 -3.3815246 -3.3806055 -3.3764962 -3.3758756 -2.0033313 -2.0032303 -2.0032124 -2.0031458 -2.0031321 -2.0030372 -2.0022959 -2.0022511 -2.0022451 -2.0021315 -1.4574197 -0.4121778 -0.3927806 -0.3555753 -0.2458801 -0.1978517 0.2413450 0.2480260 0.3143618 0.3235725 0.3287734 0.3543648 0.3816785 0.4388298 0.4600138 0.4678523 0.4722989 0.4958183 0.5755399 0.6056665 0.6386829 0.6864324 0.7032835 0.8356218 0.8420846 0.8630512 0.9144579 0.9187115 1.0981326 1.1092743 1.1223088 1.1673350 1.1834225 1.1873464 1.1949857 1.2260317 1.2329353 1.2448532 1.2470541 1.2850252 1.3141384 1.3791281 1.4197298 1.4292606 1.4715616 1.4771612 1.5581190 1.6584274 1.7074074 1.8319335 1.8674701 1.8832090 1.9311469 1.9803840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 282.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 0.96000 8221 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846396 -3.3834679 -3.3815446 -3.3803849 -3.3765188 -3.3758550 -2.0033289 -2.0032338 -2.0032213 -2.0031584 -2.0031388 -2.0030366 -2.0022884 -2.0022719 -2.0022521 -2.0021332 -1.4575944 -0.4074537 -0.3948276 -0.3579886 -0.2459268 -0.1990700 0.2470275 0.2491686 0.3130196 0.3223113 0.3268999 0.3566305 0.3785245 0.4398164 0.4605607 0.4708571 0.4758018 0.4990382 0.5687584 0.6011020 0.6305062 0.6927692 0.7030182 0.8253146 0.8474115 0.8730963 0.9265505 0.9291896 1.0927914 1.1093173 1.1216689 1.1590434 1.1699255 1.1850891 1.1965984 1.2139379 1.2211840 1.2389371 1.2510790 1.2813276 1.3122118 1.3661845 1.4415806 1.4507104 1.4761850 1.4944260 1.5609226 1.6612273 1.7023990 1.8117221 1.8368926 1.8688207 1.9479246 1.9825004 1.9864310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.119 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.74000 0.96000 8222 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848277 -3.3834493 -3.3815614 -3.3801990 -3.3765369 -3.3758379 -2.0033368 -2.0032305 -2.0032139 -2.0031607 -2.0031465 -2.0030382 -2.0022911 -2.0022718 -2.0022482 -2.0021291 -1.4577424 -0.4025220 -0.3965783 -0.3609430 -0.2458849 -0.2002794 0.2503945 0.2525651 0.3120352 0.3211955 0.3249037 0.3585673 0.3758293 0.4413005 0.4606132 0.4734872 0.4780618 0.5020884 0.5639412 0.5950060 0.6220770 0.6981825 0.7048182 0.8085451 0.8580179 0.8887744 0.9352152 0.9463321 1.0818765 1.1064585 1.1190964 1.1354912 1.1702845 1.1844414 1.1953155 1.2048146 1.2111208 1.2371948 1.2548005 1.2791789 1.3106905 1.3553579 1.4518312 1.4570512 1.4995532 1.5226964 1.5650002 1.6654444 1.6943586 1.7926731 1.8077176 1.8525289 1.9537613 1.9639562 1.9847660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.76000 0.96000 8223 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849768 -3.3834343 -3.3815751 -3.3800518 -3.3765518 -3.3758243 -2.0033426 -2.0032336 -2.0032115 -2.0031758 -2.0031639 -2.0030569 -2.0023065 -2.0022986 -2.0022496 -2.0021365 -1.4578606 -0.3982559 -0.3972631 -0.3643419 -0.2458031 -0.2013580 0.2516981 0.2574129 0.3114458 0.3202775 0.3229021 0.3601223 0.3736571 0.4433426 0.4599670 0.4756386 0.4790882 0.5048161 0.5615706 0.5880899 0.6144255 0.7001559 0.7110294 0.7924560 0.8670439 0.9084071 0.9440111 0.9652207 1.0712605 1.0892389 1.1025455 1.1309453 1.1721233 1.1852336 1.1915257 1.1986807 1.2044162 1.2351404 1.2579676 1.2783172 1.3094139 1.3467538 1.4547086 1.4601345 1.5293721 1.5520795 1.5725663 1.6706563 1.6827513 1.7761460 1.7846301 1.8292260 1.9458605 1.9529486 1.9803382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.78000 0.96000 8224 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3834235 -3.3815851 -3.3799447 -3.3765622 -3.3758142 -2.0033456 -2.0032351 -2.0032057 -2.0031748 -2.0031615 -2.0030675 -2.0022826 -2.0022804 -2.0022477 -2.0021318 -1.4579469 -0.3991113 -0.3926405 -0.3679748 -0.2457184 -0.2022047 0.2528074 0.2612595 0.3112240 0.3195940 0.3210962 0.3612572 0.3720702 0.4459190 0.4584662 0.4772339 0.4792395 0.5070260 0.5617592 0.5810220 0.6083411 0.7006097 0.7195069 0.7776465 0.8740572 0.9286565 0.9543826 0.9847038 1.0593235 1.0631883 1.0848933 1.1341061 1.1762107 1.1859665 1.1877595 1.1948829 1.1992557 1.2330824 1.2606039 1.2782996 1.3083968 1.3407667 1.4555189 1.4631671 1.5583968 1.5656758 1.5956082 1.6627551 1.6807278 1.7641083 1.7689809 1.8007261 1.9360916 1.9450180 1.9725291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 0.96000 8225 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851502 -3.3834165 -3.3815909 -3.3798793 -3.3765679 -3.3758080 -2.0033398 -2.0032284 -2.0031981 -2.0031645 -2.0031574 -2.0030649 -2.0022793 -2.0022778 -2.0022391 -2.0021270 -1.4579993 -0.3997416 -0.3885953 -0.3713076 -0.2456572 -0.2027431 0.2535597 0.2637389 0.3112463 0.3191876 0.3197598 0.3619494 0.3711029 0.4488179 0.4562068 0.4782222 0.4790589 0.5084884 0.5642619 0.5743718 0.6044210 0.7007546 0.7281566 0.7652460 0.8785749 0.9416462 0.9724406 1.0025720 1.0292678 1.0547680 1.0702356 1.1366017 1.1798805 1.1840501 1.1885277 1.1927090 1.1947742 1.2314885 1.2626324 1.2788541 1.3077705 1.3372702 1.4560545 1.4649804 1.5691623 1.5849134 1.6219864 1.6430455 1.6873852 1.7565992 1.7601791 1.7740089 1.9241607 1.9474895 1.9633184 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 655.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.82000 0.96000 8226 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851720 -3.3834141 -3.3815930 -3.3798577 -3.3765698 -3.3758059 -2.0033443 -2.0032301 -2.0031963 -2.0031669 -2.0031547 -2.0030595 -2.0023065 -2.0022679 -2.0022383 -2.0021272 -1.4580169 -0.3999551 -0.3867705 -0.3728915 -0.2456351 -0.2029278 0.2538260 0.2645961 0.3112973 0.3191369 0.3191693 0.3621814 0.3707816 0.4507864 0.4544413 0.4785529 0.4789593 0.5090006 0.5685437 0.5687103 0.6030670 0.7007911 0.7328420 0.7593079 0.8801448 0.9450922 0.9967392 1.0009316 1.0124313 1.0497339 1.0644939 1.1374787 1.1801509 1.1854668 1.1892786 1.1906684 1.1929213 1.2308777 1.2632987 1.2793203 1.3076079 1.3359802 1.4562394 1.4654936 1.5702029 1.6006415 1.6291905 1.6337130 1.6907855 1.7539948 1.7572126 1.7616795 1.9194982 1.9528382 1.9558379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.921 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.62000 0.98000 8227 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3834756 -3.3833950 -3.3816329 -3.3815505 -3.3763813 -3.3759870 -2.0033472 -2.0032615 -2.0032276 -2.0031491 -2.0031126 -2.0030353 -2.0022806 -2.0022582 -2.0022390 -2.0021200 -1.4565444 -0.4270623 -0.3832210 -0.3515427 -0.2436402 -0.1954590 0.2218973 0.2467350 0.3215144 0.3290961 0.3349348 0.3432794 0.3972023 0.4367890 0.4528677 0.4546229 0.4549299 0.4828008 0.5954016 0.6104908 0.6525383 0.6732200 0.7032669 0.8053705 0.8717117 0.8794400 0.8847209 0.9374976 1.0698926 1.0912617 1.1527536 1.1605170 1.1639107 1.1850587 1.2156645 1.2250064 1.2461517 1.2784874 1.2921327 1.3081447 1.3203603 1.3522485 1.3572840 1.4306727 1.4830297 1.5167857 1.5595172 1.6594309 1.7131095 1.8107816 1.8803147 1.9278362 1.9308012 1.9853050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.324 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.680 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 726.371 Mflops Seclr4(Backtransform (CPU)) : 0.010 832.874 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.64000 0.98000 8228 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3837524 -3.3833989 -3.3816252 -3.3812720 -3.3764123 -3.3759556 -2.0033214 -2.0032431 -2.0032260 -2.0031420 -2.0031148 -2.0030254 -2.0022747 -2.0022507 -2.0022402 -2.0021148 -1.4567530 -0.4239421 -0.3855480 -0.3521422 -0.2444885 -0.1954393 0.2261654 0.2464919 0.3195478 0.3276116 0.3336562 0.3461074 0.3930379 0.4369523 0.4555335 0.4578940 0.4587951 0.4859679 0.5927780 0.6107053 0.6507280 0.6733397 0.7039007 0.8106326 0.8634444 0.8769868 0.8891797 0.9253830 1.0781155 1.0991913 1.1446569 1.1617196 1.1760896 1.1867378 1.2119132 1.2318063 1.2433765 1.2674044 1.2861781 1.3146299 1.3222359 1.3465220 1.3682588 1.4164862 1.4745673 1.5022364 1.5578802 1.6581594 1.7141072 1.8392971 1.8729573 1.9179100 1.9574714 1.9805204 1.9825817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1635.414 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 948.066 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.315 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.66000 0.98000 8229 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840447 -3.3833710 -3.3816500 -3.3809816 -3.3764413 -3.3759280 -2.0033299 -2.0032381 -2.0032325 -2.0031383 -2.0031194 -2.0030323 -2.0023144 -2.0022649 -2.0022430 -2.0021245 -1.4569503 -0.4202906 -0.3878689 -0.3533264 -0.2450027 -0.1958686 0.2312333 0.2466061 0.3175737 0.3259022 0.3323129 0.3488367 0.3890294 0.4369583 0.4566932 0.4612755 0.4640841 0.4891842 0.5855636 0.6116477 0.6461731 0.6767413 0.7019468 0.8210056 0.8562923 0.8717202 0.8963808 0.9213836 1.0865727 1.1064930 1.1351064 1.1612324 1.1854587 1.1867410 1.2051285 1.2381043 1.2408111 1.2525569 1.2743449 1.3039015 1.3108449 1.3727985 1.3926973 1.4012968 1.4727621 1.4904478 1.5578240 1.6578962 1.7128486 1.8620784 1.8684299 1.8989914 1.9425368 1.9728006 1.9980010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.690 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.170 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.381 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.68000 0.98000 8230 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843119 -3.3833438 -3.3816742 -3.3807149 -3.3764678 -3.3759021 -2.0033361 -2.0032299 -2.0032166 -2.0031454 -2.0031314 -2.0030383 -2.0023065 -2.0022595 -2.0022451 -2.0021303 -1.4571327 -0.4161699 -0.3901006 -0.3551026 -0.2452589 -0.1966388 0.2369641 0.2470973 0.3157704 0.3240232 0.3307886 0.3514047 0.3852942 0.4371333 0.4576172 0.4646072 0.4689386 0.4924421 0.5776081 0.6102795 0.6389810 0.6824517 0.6997814 0.8335586 0.8486423 0.8667175 0.9066291 0.9248898 1.0949345 1.1109738 1.1258005 1.1608567 1.1839716 1.1937269 1.1942069 1.2349489 1.2377709 1.2447482 1.2568591 1.2914950 1.3078642 1.3854619 1.4044912 1.4205590 1.4761444 1.4820212 1.5596000 1.6590011 1.7102190 1.8455577 1.8799652 1.8866356 1.9183433 1.9806234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.488 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 792.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.762 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.70000 0.98000 8231 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845501 -3.3833202 -3.3816957 -3.3804760 -3.3764917 -3.3758802 -2.0033260 -2.0032341 -2.0032322 -2.0031519 -2.0031268 -2.0030353 -2.0022902 -2.0022501 -2.0022450 -2.0021300 -1.4572964 -0.4116578 -0.3921657 -0.3574617 -0.2453304 -0.1976235 0.2431362 0.2479227 0.3142425 0.3220180 0.3290437 0.3537551 0.3819133 0.4376598 0.4582495 0.4677592 0.4729114 0.4956952 0.5704387 0.6064005 0.6301300 0.6894154 0.6983464 0.8346150 0.8462801 0.8717850 0.9200292 0.9319400 1.1016959 1.1081646 1.1208056 1.1602743 1.1764053 1.1826437 1.1979437 1.2196579 1.2299146 1.2455202 1.2490414 1.2848687 1.3059537 1.3706559 1.4336213 1.4469998 1.4783205 1.4868257 1.5627782 1.6612718 1.7063302 1.8249009 1.8559744 1.8730147 1.9337603 1.9846681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.72000 0.98000 8232 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847558 -3.3832997 -3.3817146 -3.3802735 -3.3765126 -3.3758608 -2.0033357 -2.0032366 -2.0032255 -2.0031725 -2.0031389 -2.0030372 -2.0022910 -2.0022789 -2.0022523 -2.0021345 -1.4574384 -0.4068533 -0.3939942 -0.3603705 -0.2452839 -0.1986914 0.2489856 0.2494470 0.3130751 0.3199456 0.3271046 0.3558280 0.3789455 0.4386590 0.4584338 0.4705897 0.4757073 0.4988646 0.5649474 0.6005839 0.6208543 0.6955484 0.6992151 0.8181757 0.8578382 0.8847345 0.9363056 0.9401320 1.0963315 1.1093283 1.1167908 1.1475073 1.1649858 1.1819690 1.1992271 1.2066462 1.2186388 1.2424185 1.2531168 1.2810533 1.3045715 1.3576535 1.4531455 1.4593030 1.4929615 1.5073658 1.5671183 1.6646880 1.7000070 1.8035891 1.8246951 1.8601425 1.9496581 1.9734597 1.9911272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1291.163 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 799.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.369 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.74000 0.98000 8233 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849247 -3.3832829 -3.3817298 -3.3801065 -3.3765288 -3.3758455 -2.0033435 -2.0032330 -2.0032180 -2.0031697 -2.0031452 -2.0030354 -2.0022935 -2.0022747 -2.0022488 -2.0021288 -1.4575557 -0.4018876 -0.3955255 -0.3637543 -0.2451771 -0.1997162 0.2501563 0.2554982 0.3123156 0.3178985 0.3250634 0.3575718 0.3764864 0.4402249 0.4579705 0.4729995 0.4772596 0.5018276 0.5617477 0.5935850 0.6121850 0.6959327 0.7070597 0.8014776 0.8678178 0.9031217 0.9483503 0.9547954 1.0859524 1.1034629 1.1095102 1.1276225 1.1664882 1.1831436 1.1972251 1.1987023 1.2095006 1.2404501 1.2568830 1.2793839 1.3034508 1.3470596 1.4592714 1.4635428 1.5211557 1.5368416 1.5728481 1.6698752 1.6902762 1.7848832 1.7980143 1.8418543 1.9521438 1.9577906 1.9869995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.838 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.76000 0.98000 8234 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850538 -3.3832700 -3.3817415 -3.3799790 -3.3765411 -3.3758335 -2.0033430 -2.0032284 -2.0032123 -2.0031670 -2.0031538 -2.0030360 -2.0022843 -2.0022839 -2.0022430 -2.0021212 -1.4576459 -0.3970643 -0.3966033 -0.3674644 -0.2450563 -0.2005882 0.2512605 0.2608196 0.3119605 0.3160140 0.3230837 0.3589329 0.3745872 0.4423956 0.4566658 0.4748913 0.4777819 0.5043977 0.5610993 0.5861266 0.6049141 0.6955958 0.7167908 0.7853111 0.8758701 0.9250016 0.9562751 0.9745738 1.0749740 1.0796738 1.0940644 1.1269905 1.1702834 1.1847380 1.1917721 1.1963650 1.2019917 1.2383013 1.2602383 1.2791742 1.3024704 1.3390616 1.4593659 1.4680840 1.5503681 1.5636281 1.5841998 1.6754985 1.6768440 1.7696467 1.7782899 1.8166477 1.9430204 1.9491281 1.9798526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.730 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.790 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.78000 0.98000 8235 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851403 -3.3832608 -3.3817500 -3.3798929 -3.3765491 -3.3758253 -2.0033428 -2.0032340 -2.0032055 -2.0031625 -2.0031498 -2.0030597 -2.0022891 -2.0022825 -2.0022380 -2.0021277 -1.4577071 -0.3975472 -0.3923997 -0.3711631 -0.2449565 -0.2012199 0.2521236 0.2648641 0.3119111 0.3145253 0.3214202 0.3598689 0.3732963 0.4451306 0.4544622 0.4761859 0.4777551 0.5063307 0.5628988 0.5788361 0.5996641 0.6953336 0.7275016 0.7701708 0.8816211 0.9459670 0.9664611 0.9943364 1.0478057 1.0639757 1.0817899 1.1293450 1.1752677 1.1849896 1.1901665 1.1934559 1.1958112 1.2363538 1.2629288 1.2796957 1.3017620 1.3335642 1.4595980 1.4707181 1.5734887 1.5776849 1.6092362 1.6574600 1.6836388 1.7591794 1.7657087 1.7892357 1.9301468 1.9481736 1.9710241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.80000 0.98000 8236 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851841 -3.3832564 -3.3817544 -3.3798488 -3.3765531 -3.3758212 -2.0033301 -2.0032382 -2.0032045 -2.0031653 -2.0031451 -2.0030647 -2.0022837 -2.0022772 -2.0022393 -2.0021268 -1.4577380 -0.3979573 -0.3892125 -0.3739296 -0.2449008 -0.2015508 0.2525990 0.2670741 0.3119567 0.3137210 0.3204221 0.3603447 0.3726485 0.4482592 0.4515538 0.4768522 0.4776310 0.5073815 0.5667480 0.5722376 0.5969031 0.6951948 0.7381143 0.7573018 0.8846435 0.9554475 0.9878981 1.0104035 1.0170546 1.0512889 1.0756340 1.1307279 1.1800509 1.1845397 1.1902142 1.1908530 1.1918262 1.2351876 1.2644107 1.2801941 1.3013023 1.3308048 1.4598541 1.4719319 1.5764768 1.5998897 1.6297879 1.6390094 1.6887002 1.7538680 1.7594712 1.7690164 1.9216993 1.9519669 1.9626484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.173 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.60000 1.00000 8237 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3833309 -3.3832463 -3.3817837 -3.3816975 -3.3763489 -3.3760189 -2.0033622 -2.0032690 -2.0032274 -2.0031482 -2.0030781 -2.0030393 -2.0022835 -2.0022566 -2.0022275 -2.0021257 -1.4563462 -0.4296936 -0.3810395 -0.3512516 -0.2425048 -0.1959769 0.2183003 0.2473466 0.3234666 0.3303527 0.3361537 0.3404669 0.4014604 0.4364632 0.4483155 0.4515766 0.4532956 0.4797818 0.5928528 0.6124138 0.6537688 0.6755871 0.7000749 0.8040719 0.8759488 0.8819487 0.8862957 0.9526614 1.0633072 1.0822553 1.1542712 1.1553211 1.1583170 1.1812821 1.2184978 1.2190700 1.2487648 1.2859186 1.2884735 1.2934009 1.3242794 1.3441584 1.3771577 1.4482350 1.4957499 1.5338364 1.5622027 1.6614238 1.7066272 1.7876937 1.8861675 1.8955417 1.9346917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.62000 1.00000 8238 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3836163 -3.3832513 -3.3817755 -3.3814120 -3.3763808 -3.3759879 -2.0033636 -2.0032615 -2.0032276 -2.0031491 -2.0031128 -2.0030366 -2.0022805 -2.0022582 -2.0022391 -2.0021252 -1.4565266 -0.4269693 -0.3831575 -0.3518051 -0.2435388 -0.1954550 0.2220704 0.2466799 0.3213773 0.3290171 0.3351094 0.3432158 0.3971659 0.4362834 0.4523460 0.4546891 0.4557355 0.4827721 0.5924428 0.6125428 0.6518335 0.6733862 0.7011419 0.8085213 0.8663188 0.8851919 0.8853790 0.9388514 1.0708796 1.0909230 1.1519949 1.1546391 1.1691077 1.1836438 1.2153382 1.2260037 1.2465698 1.2779656 1.2850000 1.3139655 1.3149654 1.3577200 1.3602230 1.4295031 1.4854187 1.5170509 1.5599828 1.6598360 1.7129992 1.8112613 1.8802127 1.9206718 1.9324800 1.9905525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.987 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1614.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 812.148 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.436 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.64000 1.00000 8239 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3839170 -3.3832226 -3.3818013 -3.3811105 -3.3764107 -3.3759567 -2.0033161 -2.0032418 -2.0032262 -2.0031379 -2.0031102 -2.0030190 -2.0022983 -2.0022651 -2.0022408 -2.0021196 -1.4566995 -0.4236777 -0.3853289 -0.3529375 -0.2441941 -0.1954329 0.2267866 0.2463718 0.3192481 0.3272751 0.3340143 0.3459083 0.3929897 0.4358704 0.4541486 0.4580203 0.4605601 0.4858562 0.5865470 0.6143715 0.6471299 0.6748812 0.6989279 0.8188033 0.8572877 0.8832269 0.8910530 0.9313334 1.0791233 1.0997073 1.1438680 1.1540156 1.1813823 1.1829181 1.2101777 1.2336457 1.2444135 1.2641956 1.2758924 1.3066039 1.3206836 1.3588898 1.3839802 1.4121486 1.4815405 1.5029700 1.5597539 1.6594119 1.7141700 1.8403257 1.8727591 1.9049930 1.9556050 1.9635692 1.9948316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.175 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.66000 1.00000 8240 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841984 -3.3831946 -3.3818271 -3.3808306 -3.3764386 -3.3759304 -2.0033371 -2.0032358 -2.0032353 -2.0031473 -2.0031218 -2.0030231 -2.0023118 -2.0022664 -2.0022430 -2.0021236 -1.4568617 -0.4198734 -0.3874721 -0.3546558 -0.2445471 -0.1958224 0.2323710 0.2464530 0.3172596 0.3251612 0.3327128 0.3484822 0.3890544 0.4356066 0.4552007 0.4613758 0.4656182 0.4890068 0.5789912 0.6142222 0.6396808 0.6794697 0.6960478 0.8319759 0.8509038 0.8768614 0.8997961 0.9321040 1.0874379 1.1073095 1.1346980 1.1534194 1.1807458 1.1906546 1.2016181 1.2377697 1.2419711 1.2486597 1.2635608 1.3030322 1.3040636 1.3883223 1.3946986 1.4113835 1.4824965 1.4916250 1.5614742 1.6599110 1.7127979 1.8599697 1.8687248 1.8864256 1.9267408 1.9726106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.995 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.725 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.68000 1.00000 8241 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844521 -3.3831692 -3.3818504 -3.3805770 -3.3764640 -3.3759059 -2.0033373 -2.0032357 -2.0032351 -2.0031519 -2.0031178 -2.0030372 -2.0023070 -2.0022529 -2.0022445 -2.0021312 -1.4570100 -0.4156246 -0.3895066 -0.3569532 -0.2446741 -0.1965097 0.2386663 0.2469134 0.3155438 0.3227078 0.3311538 0.3508920 0.3854473 0.4356688 0.4559228 0.4646226 0.4700090 0.4922105 0.5716961 0.6112574 0.6303482 0.6861579 0.6937207 0.8421417 0.8456323 0.8749421 0.9116905 0.9379600 1.0955046 1.1114615 1.1260111 1.1530223 1.1791008 1.1875655 1.1969746 1.2260464 1.2370077 1.2476075 1.2518752 1.2919677 1.3012964 1.3780298 1.4205898 1.4396723 1.4847450 1.4875230 1.5650274 1.6616813 1.7100580 1.8395942 1.8724920 1.8746972 1.9148582 1.9809590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 990.386 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.70000 1.00000 8242 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846743 -3.3831474 -3.3818707 -3.3803568 -3.3764865 -3.3758856 -2.0033337 -2.0032522 -2.0032353 -2.0031658 -2.0031313 -2.0030344 -2.0022913 -2.0022805 -2.0022507 -2.0021326 -1.4571412 -0.4110170 -0.3913591 -0.3598040 -0.2446486 -0.1973699 0.2454327 0.2476812 0.3141881 0.3199581 0.3293345 0.3530795 0.3822318 0.4361761 0.4562373 0.4676169 0.4733417 0.4954056 0.5657253 0.6059303 0.6203414 0.6920378 0.6941757 0.8282504 0.8582879 0.8829486 0.9267363 0.9457299 1.1024655 1.1081729 1.1196421 1.1513054 1.1680285 1.1782596 1.2001767 1.2103127 1.2267604 1.2475281 1.2516314 1.2849639 1.3000565 1.3628626 1.4487739 1.4600655 1.4892706 1.4987294 1.5697691 1.6643818 1.7054809 1.8166936 1.8430344 1.8645754 1.9343265 1.9788211 1.9986861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.72000 1.00000 8243 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848633 -3.3831290 -3.3818878 -3.3801711 -3.3765042 -3.3758686 -2.0033456 -2.0032432 -2.0032296 -2.0031600 -2.0031391 -2.0030353 -2.0022963 -2.0022797 -2.0022411 -2.0021233 -1.4572527 -0.4061613 -0.3929642 -0.3631499 -0.2445354 -0.1982763 0.2486425 0.2523446 0.3132485 0.3169744 0.3273372 0.3549902 0.3794939 0.4372209 0.4559746 0.4702452 0.4754529 0.4984964 0.5618105 0.5990163 0.6107296 0.6908104 0.7032215 0.8121696 0.8692649 0.8984538 0.9444538 0.9538184 1.0992043 1.1067661 1.1128145 1.1350743 1.1601088 1.1788400 1.1978908 1.2011285 1.2173892 1.2458505 1.2557363 1.2814315 1.2991207 1.3499907 1.4632271 1.4659036 1.5133934 1.5214407 1.5757409 1.6683084 1.6980346 1.7956774 1.8136589 1.8506220 1.9477230 1.9649160 1.9918266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.74000 1.00000 8244 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850118 -3.3831136 -3.3819014 -3.3800237 -3.3765187 -3.3758542 -2.0033419 -2.0032274 -2.0032178 -2.0031645 -2.0031444 -2.0030283 -2.0022860 -2.0022819 -2.0022412 -2.0021194 -1.4573420 -0.4012123 -0.3942688 -0.3668797 -0.2443897 -0.1991134 0.2496498 0.2589694 0.3127523 0.3138904 0.3252947 0.3565619 0.3772958 0.4388632 0.4549433 0.4724033 0.4764344 0.5013238 0.5603707 0.5913180 0.6023366 0.6899041 0.7132811 0.7957472 0.8782923 0.9190688 0.9613469 0.9640223 1.0879866 1.0955494 1.1030449 1.1211042 1.1628864 1.1794746 1.1909584 1.2000417 1.2097593 1.2440570 1.2596198 1.2803808 1.2982533 1.3397266 1.4625350 1.4736684 1.5423284 1.5513479 1.5831665 1.6736385 1.6871041 1.7777296 1.7900906 1.8299660 1.9465930 1.9531443 1.9848322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.516 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.787 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.76000 1.00000 8245 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851203 -3.3831024 -3.3819139 -3.3799168 -3.3765298 -3.3758440 -2.0033448 -2.0032401 -2.0032201 -2.0031692 -2.0031470 -2.0030355 -2.0023012 -2.0022923 -2.0022489 -2.0021241 -1.4574073 -0.3964309 -0.3952308 -0.3707672 -0.2442545 -0.1997843 0.2505342 0.2647209 0.3109650 0.3126421 0.3234201 0.3577366 0.3756775 0.4410977 0.4530492 0.4740059 0.4766580 0.5036559 0.5614213 0.5835143 0.5957892 0.6892499 0.7244099 0.7797180 0.8851393 0.9428056 0.9681116 0.9844047 1.0663636 1.0738621 1.0936663 1.1217085 1.1676895 1.1775706 1.1899526 1.1966831 1.2044072 1.2418468 1.2629244 1.2808989 1.2973205 1.3319414 1.4621413 1.4774273 1.5701439 1.5748001 1.5973024 1.6697843 1.6820216 1.7642733 1.7734206 1.8043726 1.9357230 1.9486692 1.9760831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.394 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.18000 0.78000 1.00000 8246 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851858 -3.3830959 -3.3819202 -3.3798519 -3.3765356 -3.3758379 -2.0033448 -2.0032421 -2.0032143 -2.0031654 -2.0031437 -2.0030613 -2.0023002 -2.0022907 -2.0022461 -2.0021293 -1.4574470 -0.3958200 -0.3924006 -0.3742521 -0.2441610 -0.2002169 0.2511402 0.2688048 0.3087094 0.3127640 0.3220323 0.3584632 0.3746986 0.4438121 0.4504502 0.4749879 0.4765940 0.5052223 0.5646907 0.5761776 0.5916097 0.6888565 0.7366293 0.7644328 0.8894661 0.9631448 0.9789417 1.0038734 1.0350461 1.0575458 1.0877273 1.1231539 1.1730361 1.1754898 1.1909683 1.1920844 1.2013768 1.2401909 1.2652386 1.2816453 1.2966364 1.3271140 1.4621540 1.4793214 1.5829123 1.5945908 1.6197810 1.6523239 1.6876477 1.7557716 1.7634504 1.7805925 1.9249521 1.9498921 1.9673661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.20000 0.80000 1.00000 8247 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3852077 -3.3830937 -3.3819225 -3.3798304 -3.3765375 -3.3758358 -2.0033496 -2.0032419 -2.0032128 -2.0031718 -2.0031420 -2.0030617 -2.0023178 -2.0022900 -2.0022477 -2.0021298 -1.4574604 -0.3960184 -0.3905942 -0.3758754 -0.2441278 -0.2003660 0.2513557 0.2703179 0.3078308 0.3128572 0.3215022 0.3587098 0.3743735 0.4460207 0.4482545 0.4753180 0.4765485 0.5057774 0.5694662 0.5700469 0.5901693 0.6887235 0.7489121 0.7511114 0.8909543 0.9678081 1.0035843 1.0056848 1.0149275 1.0473847 1.0857600 1.1236828 1.1747471 1.1757881 1.1892912 1.1915997 1.2005130 1.2395091 1.2660771 1.2821149 1.2963931 1.3253877 1.4622146 1.4798153 1.5848308 1.6080150 1.6306424 1.6409176 1.6901857 1.7527646 1.7600263 1.7699751 1.9207667 1.9525240 1.9623079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 791.870 Mflops Seclr4(Backtransform (CPU)) : 0.030 306.499 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.64000 8248 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3849970 -3.3799916 -3.3799916 -3.3767336 -3.3756601 -2.0032649 -2.0032623 -2.0032623 -2.0031547 -2.0031278 -2.0031278 -2.0023267 -2.0022844 -2.0022714 -2.0022033 -1.4607821 -0.4159323 -0.3577198 -0.3577198 -0.2770124 -0.2047842 0.2243288 0.2827441 0.3053682 0.3053682 0.3516768 0.3840037 0.3840037 0.4509322 0.4738213 0.4969073 0.5274780 0.5274780 0.5407229 0.5863721 0.6387601 0.7092445 0.7092445 0.7992724 0.8884460 0.9199089 0.9767735 0.9804297 0.9804297 0.9871495 1.0362968 1.0682193 1.0682193 1.1685026 1.1832264 1.1910258 1.1910258 1.2526971 1.2669228 1.2669228 1.3367906 1.3874333 1.5043444 1.5043444 1.5548510 1.5927841 1.5996275 1.6272963 1.6272963 1.7424722 1.7510585 1.8066618 1.8066618 1.8681127 1.8915371 1.8915371 1.9607031 1.9796655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.167 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.66000 8249 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849922 -3.3849919 -3.3799962 -3.3799959 -3.3767324 -3.3756611 -2.0032639 -2.0032633 -2.0032025 -2.0031341 -2.0031265 -2.0031226 -2.0022846 -2.0022614 -2.0022528 -2.0021865 -1.4607624 -0.4162506 -0.3581691 -0.3576909 -0.2748850 -0.2062951 0.2257915 0.2818082 0.3051874 0.3053252 0.3518293 0.3836319 0.3840487 0.4507747 0.4753446 0.4967866 0.5265102 0.5270732 0.5422020 0.5820415 0.6397727 0.7080458 0.7085096 0.8000503 0.8902894 0.9202529 0.9696578 0.9826765 0.9879463 0.9890500 1.0344161 1.0658402 1.0671992 1.1689501 1.1831413 1.1917664 1.1919725 1.2541346 1.2679250 1.2679681 1.3352983 1.3910144 1.5049814 1.5065335 1.5555732 1.5948150 1.5979720 1.6297792 1.6322815 1.7477783 1.7516098 1.7990461 1.8004274 1.8640455 1.8852534 1.8859627 1.9602793 1.9752767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.96000 0.68000 8250 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849771 -3.3849767 -3.3800115 -3.3800104 -3.3767287 -3.3756641 -2.0032519 -2.0032495 -2.0031914 -2.0031257 -2.0031235 -2.0031136 -2.0022535 -2.0022503 -2.0022394 -2.0021728 -1.4607049 -0.4162817 -0.3594830 -0.3576075 -0.2722983 -0.2076659 0.2276023 0.2804113 0.3050950 0.3056603 0.3522732 0.3820959 0.3837569 0.4508099 0.4770415 0.4963745 0.5236635 0.5250556 0.5456947 0.5781991 0.6413807 0.7058884 0.7077528 0.8025621 0.8945722 0.9159772 0.9602951 0.9797661 0.9951196 0.9958780 1.0351875 1.0653135 1.0700984 1.1698916 1.1824881 1.1925658 1.1929752 1.2549854 1.2685284 1.2691789 1.3347785 1.3948940 1.4987994 1.5036924 1.5559869 1.5963812 1.6002114 1.6317111 1.6420828 1.7468821 1.7598151 1.7926528 1.7954255 1.8613766 1.8787917 1.8815934 1.9652140 1.9741429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.170 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.68000 8251 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849993 -3.3849751 -3.3800127 -3.3799889 -3.3767310 -3.3756621 -2.0032654 -2.0032499 -2.0032016 -2.0031227 -2.0031207 -2.0031048 -2.0022696 -2.0022433 -2.0022395 -2.0021713 -1.4607427 -0.4165462 -0.3583403 -0.3579315 -0.2727768 -0.2078084 0.2272225 0.2808731 0.3050664 0.3052567 0.3519788 0.3832523 0.3840794 0.4506344 0.4769216 0.4966541 0.5251541 0.5272684 0.5434135 0.5778294 0.6408018 0.7066692 0.7079915 0.8007895 0.8921795 0.9204781 0.9674047 0.9820269 0.9876636 0.9963474 1.0324689 1.0643946 1.0659261 1.1693737 1.1831009 1.1922921 1.1930139 1.2554531 1.2679845 1.2697566 1.3335725 1.3951091 1.5005629 1.5146359 1.5558720 1.5928827 1.5983513 1.6313894 1.6380956 1.7515847 1.7537914 1.7914242 1.7954918 1.8604547 1.8772196 1.8827546 1.9595214 1.9708349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 898.747 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.70000 8252 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849555 -3.3849518 -3.3800386 -3.3800344 -3.3767234 -3.3756694 -2.0032665 -2.0032517 -2.0031992 -2.0031486 -2.0031256 -2.0030892 -2.0022636 -2.0022592 -2.0022324 -2.0021692 -1.4606103 -0.4160224 -0.3615830 -0.3574702 -0.2693794 -0.2088373 0.2297049 0.2785705 0.3051000 0.3063645 0.3529956 0.3794375 0.3831167 0.4509717 0.4788329 0.4956739 0.5200819 0.5217605 0.5500204 0.5747602 0.6436300 0.7029851 0.7070375 0.8064824 0.8992698 0.9108295 0.9503772 0.9712905 0.9991799 1.0061798 1.0397490 1.0675023 1.0762642 1.1709331 1.1809129 1.1928523 1.1941543 1.2550368 1.2685519 1.2696717 1.3354494 1.3988531 1.4892377 1.4969236 1.5530913 1.5934270 1.6089242 1.6326734 1.6547283 1.7394186 1.7726292 1.7922275 1.7924850 1.8600376 1.8730495 1.8778701 1.9720975 1.9776005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.230 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.70000 8253 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849960 -3.3849474 -3.3800395 -3.3799921 -3.3767276 -3.3756650 -2.0032649 -2.0032466 -2.0031926 -2.0031215 -2.0031175 -2.0031011 -2.0022686 -2.0022528 -2.0022328 -2.0021695 -1.4606852 -0.4165522 -0.3595429 -0.3579420 -0.2702421 -0.2091568 0.2289899 0.2794822 0.3050074 0.3056015 0.3524139 0.3817174 0.3837534 0.4506948 0.4786504 0.4962406 0.5222651 0.5256624 0.5464444 0.5741554 0.6424480 0.7042882 0.7075202 0.8032106 0.8965849 0.9161053 0.9596836 0.9793911 0.9904846 1.0048871 1.0328667 1.0643501 1.0695661 1.1702635 1.1827547 1.1927094 1.1935988 1.2562840 1.2678904 1.2710039 1.3330161 1.3993216 1.4917352 1.5163122 1.5555001 1.5907256 1.6010870 1.6327757 1.6481548 1.7500491 1.7617476 1.7854658 1.7930671 1.8582937 1.8695483 1.8802774 1.9639357 1.9696084 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 909.092 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.72000 8254 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849232 -3.3849168 -3.3800753 -3.3800683 -3.3767165 -3.3756765 -2.0032867 -2.0032636 -2.0032029 -2.0031588 -2.0031328 -2.0030945 -2.0023084 -2.0022614 -2.0022522 -2.0021784 -1.4604803 -0.4154723 -0.3643674 -0.3572817 -0.2662722 -0.2097494 0.2320422 0.2763582 0.3052111 0.3074079 0.3539941 0.3757465 0.3821321 0.4511732 0.4805569 0.4947035 0.5162233 0.5177625 0.5547144 0.5716289 0.6464342 0.6997129 0.7064191 0.8114320 0.8956987 0.9142364 0.9402982 0.9603540 0.9992404 1.0173489 1.0479390 1.0734299 1.0844887 1.1725553 1.1787392 1.1931676 1.1949361 1.2549036 1.2676101 1.2704841 1.3373688 1.4026619 1.4783550 1.4877177 1.5473559 1.5887557 1.6192653 1.6309335 1.6694948 1.7276295 1.7889012 1.7924426 1.7976102 1.8610917 1.8692250 1.8757948 1.9765362 1.9882992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.94000 0.72000 8255 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849848 -3.3849122 -3.3800768 -3.3800053 -3.3767224 -3.3756703 -2.0032663 -2.0032564 -2.0031793 -2.0031508 -2.0031207 -2.0031016 -2.0022816 -2.0022575 -2.0022453 -2.0021748 -1.4605908 -0.4162654 -0.3616102 -0.3578145 -0.2674067 -0.2102785 0.2310374 0.2776544 0.3050270 0.3063349 0.3531303 0.3790644 0.3830826 0.4508855 0.4804363 0.4955499 0.5187100 0.5225898 0.5504335 0.5709249 0.6447476 0.7011823 0.7070735 0.8069944 0.9013653 0.9109615 0.9498917 0.9706258 0.9970978 1.0114727 1.0374302 1.0670580 1.0767874 1.1715155 1.1815860 1.1928658 1.1942444 1.2563478 1.2673115 1.2715700 1.3337677 1.4034708 1.4810807 1.5117598 1.5521688 1.5883393 1.6063766 1.6335410 1.6608152 1.7412223 1.7737086 1.7845512 1.7950129 1.8575230 1.8634417 1.8782809 1.9691710 1.9740176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.72000 8256 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850053 -3.3849089 -3.3800793 -3.3799836 -3.3767253 -3.3756680 -2.0032707 -2.0032606 -2.0031927 -2.0031446 -2.0031329 -2.0031059 -2.0022886 -2.0022676 -2.0022555 -2.0021802 -1.4606278 -0.4165316 -0.3600960 -0.3585682 -0.2678017 -0.2104565 0.2307018 0.2781186 0.3050436 0.3058737 0.3528319 0.3802313 0.3833664 0.4507811 0.4803600 0.4958239 0.5194388 0.5248936 0.5484327 0.5707063 0.6440966 0.7014778 0.7076349 0.8054031 0.9012488 0.9117812 0.9544037 0.9811233 0.9858050 1.0143239 1.0313224 1.0653592 1.0738229 1.1710643 1.1825412 1.1927374 1.1935835 1.2567913 1.2668172 1.2721340 1.3324850 1.4037479 1.4808093 1.5256284 1.5531901 1.5847714 1.6014742 1.6335103 1.6581533 1.7566315 1.7581396 1.7812342 1.7948536 1.8566948 1.8603342 1.8801172 1.9674260 1.9675992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1330.571 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 899.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.74000 8257 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848818 -3.3848706 -3.3801228 -3.3801114 -3.3767068 -3.3756853 -2.0033034 -2.0032622 -2.0032173 -2.0031831 -2.0031299 -2.0030945 -2.0023101 -2.0022691 -2.0022633 -2.0021765 -1.4603166 -0.4146349 -0.3677297 -0.3570444 -0.2631247 -0.2103445 0.2345388 0.2738473 0.3054391 0.3087382 0.3552693 0.3711540 0.3808192 0.4513055 0.4819192 0.4934493 0.5122523 0.5137536 0.5595829 0.5687782 0.6495491 0.6965268 0.7059449 0.8170014 0.8869448 0.9212345 0.9302838 0.9509809 0.9956083 1.0289700 1.0586916 1.0825253 1.0942073 1.1747979 1.1758564 1.1934772 1.1955613 1.2543909 1.2660751 1.2709774 1.3403202 1.4062081 1.4672105 1.4771205 1.5397457 1.5827846 1.6249485 1.6294788 1.6848435 1.7162174 1.7962633 1.8007984 1.8112640 1.8663103 1.8678903 1.8751254 1.9818271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.74000 8258 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849631 -3.3848668 -3.3801243 -3.3800292 -3.3767154 -3.3756774 -2.0032825 -2.0032652 -2.0031910 -2.0031594 -2.0031401 -2.0031048 -2.0023114 -2.0022746 -2.0022636 -2.0021832 -1.4604608 -0.4156863 -0.3643707 -0.3576266 -0.2644135 -0.2111115 0.2333094 0.2754632 0.3051505 0.3074077 0.3541199 0.3753787 0.3820732 0.4511186 0.4820870 0.4945757 0.5148611 0.5187722 0.5548829 0.5680407 0.6475973 0.6977259 0.7067028 0.8117628 0.8969924 0.9151239 0.9398903 0.9593664 1.0002146 1.0182160 1.0461834 1.0732942 1.0861803 1.1731287 1.1794435 1.1930037 1.1947345 1.2559469 1.2661643 1.2720546 1.3357871 1.4073774 1.4697273 1.5034157 1.5455753 1.5840682 1.6137749 1.6325403 1.6749369 1.7290125 1.7821887 1.7943661 1.8002573 1.8581986 1.8610362 1.8773883 1.9726973 1.9851422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.74000 8259 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850053 -3.3848623 -3.3801278 -3.3799849 -3.3767197 -3.3756732 -2.0032729 -2.0032673 -2.0031885 -2.0031505 -2.0031356 -2.0031027 -2.0022865 -2.0022729 -2.0022490 -2.0021773 -1.4605334 -0.4162171 -0.3618431 -0.3587155 -0.2650997 -0.2115006 0.2326914 0.2763512 0.3051172 0.3065621 0.3535380 0.3776455 0.3826400 0.4510064 0.4820603 0.4951459 0.5160244 0.5225186 0.5514625 0.5677485 0.6463479 0.6980070 0.7078018 0.8088333 0.9038071 0.9093814 0.9452390 0.9737507 0.9915374 1.0196979 1.0343029 1.0685879 1.0822371 1.1724791 1.1819176 1.1930335 1.1937474 1.2571183 1.2656297 1.2729265 1.3333456 1.4080167 1.4691773 1.5271862 1.5485496 1.5810165 1.6026212 1.6341718 1.6702060 1.7463909 1.7651534 1.7858581 1.7997502 1.8535444 1.8572629 1.8810498 1.9678486 1.9752793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 802.339 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.083 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.88000 0.76000 8260 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848314 -3.3848165 -3.3801790 -3.3801630 -3.3766947 -3.3756962 -2.0033034 -2.0032620 -2.0031974 -2.0031828 -2.0031170 -2.0030926 -2.0023130 -2.0022666 -2.0022639 -2.0021749 -1.4601219 -0.4135168 -0.3715621 -0.3567618 -0.2600785 -0.2105675 0.2371039 0.2711136 0.3057851 0.3103011 0.3568138 0.3658159 0.3791970 0.4512650 0.4824867 0.4919422 0.5082234 0.5104513 0.5645156 0.5662900 0.6525618 0.6939527 0.7056409 0.8227513 0.8776213 0.9192924 0.9205536 0.9524185 0.9893103 1.0413110 1.0708099 1.0939924 1.1049543 1.1724248 1.1773573 1.1939734 1.1960432 1.2536897 1.2644775 1.2721449 1.3441340 1.4092413 1.4563663 1.4660632 1.5307322 1.5761191 1.6136679 1.6382594 1.7009329 1.7081807 1.8044129 1.8045507 1.8334921 1.8686071 1.8767011 1.8776810 1.9883309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.010 914.287 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.76000 8261 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849319 -3.3848122 -3.3801810 -3.3800626 -3.3767060 -3.3756864 -2.0032975 -2.0032666 -2.0032060 -2.0031819 -2.0031417 -2.0030946 -2.0023118 -2.0022835 -2.0022630 -2.0021804 -1.4602972 -0.4148183 -0.3677128 -0.3573867 -0.2614108 -0.2115954 0.2357323 0.2729834 0.3053878 0.3087636 0.3553876 0.3707899 0.3807370 0.4512817 0.4832648 0.4933339 0.5109654 0.5149177 0.5594848 0.5655351 0.6507250 0.6943920 0.7064467 0.8170874 0.8881716 0.9200724 0.9324009 0.9494266 0.9974925 1.0279489 1.0573704 1.0825060 1.0970945 1.1752996 1.1766657 1.1931224 1.1954922 1.2552093 1.2647917 1.2722604 1.3389029 1.4109121 1.4584902 1.4930558 1.5370219 1.5782780 1.6173300 1.6323198 1.6891571 1.7182288 1.7873022 1.8044005 1.8143140 1.8587466 1.8669862 1.8778896 1.9777488 1.9983448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.76000 8262 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3848057 -3.3801861 -3.3799964 -3.3767121 -3.3756804 -2.0032785 -2.0032648 -2.0031965 -2.0031654 -2.0031429 -2.0031100 -2.0022909 -2.0022813 -2.0022665 -2.0021798 -1.4604036 -0.4156095 -0.3644862 -0.3585940 -0.2622769 -0.2122253 0.2349002 0.2742386 0.3052635 0.3076063 0.3545165 0.3740349 0.3815893 0.4512753 0.4835186 0.4941906 0.5123331 0.5192151 0.5551530 0.5651982 0.6490539 0.6943372 0.7079747 0.8130790 0.8960198 0.9171709 0.9357880 0.9625841 0.9993225 1.0198009 1.0435989 1.0747667 1.0929271 1.1743378 1.1803303 1.1927884 1.1940776 1.2569619 1.2638087 1.2734179 1.3354647 1.4118939 1.4574976 1.5217535 1.5406959 1.5780201 1.6062571 1.6340355 1.6827630 1.7337318 1.7702752 1.7999241 1.8043732 1.8510178 1.8606653 1.8824764 1.9705438 1.9858583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.76000 8263 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850173 -3.3848030 -3.3801875 -3.3799744 -3.3767142 -3.3756781 -2.0032736 -2.0032691 -2.0031843 -2.0031518 -2.0031359 -2.0030946 -2.0022846 -2.0022743 -2.0022392 -2.0021716 -1.4604393 -0.4158750 -0.3627754 -0.3596161 -0.2625779 -0.2124370 0.2346228 0.2746860 0.3052815 0.3071381 0.3542238 0.3751805 0.3818389 0.4512711 0.4835646 0.4944843 0.5127977 0.5210242 0.5533338 0.5651030 0.6484146 0.6942406 0.7086879 0.8116619 0.8992544 0.9150126 0.9362716 0.9793138 0.9851948 1.0289535 1.0308594 1.0720651 1.0917200 1.1741190 1.1819044 1.1931952 1.1933720 1.2576813 1.2636266 1.2741224 1.3342985 1.4122599 1.4571681 1.5374044 1.5418988 1.5739060 1.6003759 1.6347152 1.6810353 1.7502074 1.7543495 1.7943670 1.8043886 1.8487002 1.8586718 1.8845868 1.9679497 1.9813320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.78000 8264 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847723 -3.3847531 -3.3802446 -3.3802248 -3.3766793 -3.3757090 -2.0033067 -2.0032611 -2.0032023 -2.0031862 -2.0031406 -2.0030922 -2.0023167 -2.0022882 -2.0022829 -2.0021605 -1.4598991 -0.4121286 -0.3757630 -0.3564388 -0.2572601 -0.2103756 0.2396316 0.2682303 0.3062553 0.3120500 0.3586130 0.3599246 0.3772815 0.4509694 0.4818695 0.4901591 0.5041615 0.5083769 0.5643507 0.5694327 0.6549273 0.6925240 0.7055289 0.8281742 0.8688334 0.9081979 0.9112426 0.9646294 0.9812901 1.0545418 1.0834296 1.1066130 1.1164700 1.1684499 1.1798792 1.1946445 1.1963894 1.2523198 1.2624456 1.2732093 1.3484929 1.4110615 1.4460076 1.4555795 1.5207077 1.5691936 1.5975613 1.6447512 1.7036332 1.7176886 1.8054778 1.8163261 1.8578974 1.8718592 1.8804715 1.8937677 1.9957581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.931 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.78000 8265 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848913 -3.3847491 -3.3802464 -3.3801058 -3.3766922 -3.3756974 -2.0033099 -2.0032649 -2.0032072 -2.0031850 -2.0031424 -2.0030979 -2.0023179 -2.0022837 -2.0022704 -2.0021601 -1.4601026 -0.4136683 -0.3715300 -0.3571005 -0.2585396 -0.2116756 0.2382180 0.2702940 0.3057438 0.3103512 0.3569208 0.3654603 0.3790917 0.4512704 0.4835047 0.4918231 0.5071903 0.5116972 0.5624834 0.5651210 0.6536696 0.6917472 0.7063326 0.8225067 0.8790441 0.9133601 0.9266091 0.9514015 0.9913734 1.0398081 1.0695844 1.0936761 1.1089533 1.1732621 1.1779010 1.1936248 1.1961593 1.2541759 1.2628666 1.2728745 1.3428841 1.4135941 1.4479344 1.4818072 1.5271037 1.5718840 1.6093558 1.6376947 1.7001060 1.7144018 1.7952098 1.8063774 1.8370606 1.8619490 1.8796383 1.8800938 1.9843937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.78000 8266 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3847399 -3.3802533 -3.3800186 -3.3767007 -3.3756893 -2.0032963 -2.0032647 -2.0032008 -2.0031738 -2.0031428 -2.0031047 -2.0023143 -2.0022826 -2.0022692 -2.0021619 -1.4602402 -0.4147127 -0.3677590 -0.3583716 -0.2594784 -0.2125693 0.2372596 0.2718577 0.3055095 0.3089418 0.3557622 0.3695158 0.3802289 0.4514744 0.4843562 0.4929659 0.5086187 0.5157918 0.5588735 0.5633599 0.6518612 0.6910222 0.7081586 0.8176402 0.8875720 0.9173599 0.9351516 0.9511369 1.0016153 1.0235081 1.0550197 1.0835863 1.1049929 1.1765172 1.1780978 1.1931243 1.1949015 1.2560368 1.2621640 1.2736578 1.3386954 1.4149835 1.4466177 1.5119507 1.5311516 1.5734479 1.6100147 1.6337120 1.6942394 1.7241772 1.7757341 1.8054722 1.8196054 1.8535502 1.8693336 1.8849619 1.9753467 1.9984066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 650.537 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.06000 0.92000 0.78000 8267 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850202 -3.3847352 -3.3802573 -3.3799742 -3.3767050 -3.3756853 -2.0032754 -2.0032657 -2.0032080 -2.0031688 -2.0031487 -2.0030979 -2.0022944 -2.0022780 -2.0022460 -2.0021475 -1.4603096 -0.4152402 -0.3649154 -0.3599267 -0.2599770 -0.2130234 0.2367757 0.2727093 0.3054882 0.3080738 0.3551750 0.3717086 0.3807261 0.4515815 0.4846809 0.4935468 0.5092929 0.5185697 0.5559592 0.5629173 0.6506988 0.6905407 0.7095292 0.8149676 0.8924171 0.9216554 0.9282537 0.9707218 0.9930116 1.0254414 1.0401903 1.0780711 1.1032374 1.1761282 1.1810721 1.1928139 1.1937103 1.2575860 1.2611166 1.2743148 1.3364609 1.4156934 1.4458465 1.5312432 1.5389756 1.5705705 1.6010173 1.6347402 1.6918710 1.7387461 1.7579913 1.8051743 1.8085848 1.8501979 1.8634188 1.8884960 1.9699652 1.9907456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.84000 0.80000 8268 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847045 -3.3846805 -3.3803195 -3.3802949 -3.3766634 -3.3757236 -2.0033126 -2.0032616 -2.0032008 -2.0031867 -2.0031399 -2.0030911 -2.0023188 -2.0022880 -2.0022854 -2.0021600 -1.4596516 -0.4104855 -0.3802363 -0.3560792 -0.2547687 -0.2097450 0.2419961 0.2652554 0.3068543 0.3139395 0.3537095 0.3606662 0.3751019 0.4503591 0.4800782 0.4881191 0.5000799 0.5074872 0.5632114 0.5742682 0.6561661 0.6925690 0.7056255 0.8324582 0.8616850 0.8951075 0.9025013 0.9722261 0.9805543 1.0684134 1.0962210 1.1197844 1.1285225 1.1641496 1.1825980 1.1951486 1.1962438 1.2503747 1.2603725 1.2743936 1.3531792 1.4104685 1.4364461 1.4472423 1.5098947 1.5612375 1.5794610 1.6489063 1.7017982 1.7356307 1.8054160 1.8303887 1.8761026 1.8841728 1.8876986 1.9127110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.80000 8269 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848407 -3.3846765 -3.3803208 -3.3801581 -3.3766783 -3.3757100 -2.0033137 -2.0032639 -2.0032015 -2.0031886 -2.0031394 -2.0030963 -2.0023194 -2.0022848 -2.0022709 -2.0021585 -1.4598799 -0.4122480 -0.3757200 -0.3567723 -0.2559230 -0.2113117 0.2406605 0.2674629 0.3062265 0.3121188 0.3586916 0.3596008 0.3771571 0.4509973 0.4824611 0.4900523 0.5034486 0.5096875 0.5612793 0.5694987 0.6558265 0.6903826 0.7063844 0.8274754 0.8705738 0.9023552 0.9164020 0.9638003 0.9839463 1.0531251 1.0820613 1.1060320 1.1214233 1.1691502 1.1806097 1.1939242 1.1965573 1.2524317 1.2612366 1.2737579 1.3473871 1.4142662 1.4391940 1.4704698 1.5162715 1.5653763 1.5943117 1.6437684 1.7011467 1.7246715 1.8018079 1.8111951 1.8600784 1.8690325 1.8841364 1.8968476 1.9925125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.88000 0.80000 8270 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849482 -3.3846655 -3.3803301 -3.3800506 -3.3766892 -3.3757002 -2.0033120 -2.0032675 -2.0032101 -2.0031854 -2.0031479 -2.0030978 -2.0023182 -2.0022970 -2.0022713 -2.0021595 -1.4600458 -0.4135349 -0.3715249 -0.3580859 -0.2568408 -0.2124809 0.2396782 0.2692732 0.3058669 0.3105062 0.3572664 0.3642542 0.3785682 0.4514928 0.4840873 0.4914757 0.5050834 0.5129504 0.5598315 0.5649001 0.6541930 0.6887285 0.7083660 0.8219255 0.8795113 0.9074977 0.9354182 0.9503212 0.9970073 1.0338563 1.0669992 1.0942681 1.1177018 1.1740090 1.1792473 1.1929694 1.1956615 1.2542582 1.2606910 1.2740653 1.3426164 1.4159177 1.4378299 1.4997070 1.5211488 1.5676510 1.6066730 1.6365176 1.6995306 1.7234181 1.7839914 1.8036940 1.8413680 1.8603238 1.8832797 1.8881818 1.9818140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.80000 8271 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850127 -3.3846584 -3.3803356 -3.3799845 -3.3766954 -3.3756941 -2.0032902 -2.0032667 -2.0032077 -2.0031742 -2.0031487 -2.0031047 -2.0022960 -2.0022874 -2.0022672 -2.0021533 -1.4601466 -0.4143179 -0.3679605 -0.3598565 -0.2574358 -0.2132004 0.2390806 0.2704809 0.3057625 0.3093149 0.3563896 0.3673309 0.3793250 0.4518238 0.4849899 0.4923481 0.5057618 0.5159218 0.5584260 0.5618530 0.6526785 0.6876583 0.7102519 0.8181027 0.8856298 0.9127677 0.9373732 0.9591303 1.0022799 1.0215515 1.0513740 1.0864964 1.1157728 1.1774929 1.1794130 1.1925757 1.1941633 1.2561144 1.2595162 1.2747942 1.3396122 1.4168032 1.4368458 1.5172009 1.5343360 1.5677824 1.6049163 1.6339783 1.7007371 1.7297225 1.7634824 1.8017515 1.8270117 1.8571362 1.8729734 1.8929037 1.9741831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 812.699 Mflops Seclr4(Backtransform (CPU)) : 0.020 457.143 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.92000 0.80000 8272 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850352 -3.3846563 -3.3803378 -3.3799624 -3.3766980 -3.3756923 -2.0032952 -2.0032718 -2.0032186 -2.0031776 -2.0031640 -2.0030998 -2.0022976 -2.0022910 -2.0022532 -2.0021524 -1.4601803 -0.4145808 -0.3661523 -0.3610555 -0.2576424 -0.2134432 0.2388786 0.2709051 0.3057702 0.3088503 0.3560923 0.3684145 0.3795430 0.4519391 0.4852683 0.4926455 0.5059554 0.5171305 0.5575486 0.5610307 0.6520904 0.6872893 0.7109981 0.8167593 0.8877890 0.9159500 0.9323655 0.9781605 0.9864750 1.0302440 1.0389827 1.0837317 1.1152289 1.1778655 1.1805860 1.1923044 1.1933840 1.2578567 1.2579651 1.2747431 1.3385863 1.4171244 1.4365139 1.5194289 1.5496436 1.5642345 1.5986061 1.6351560 1.7013710 1.7379496 1.7507974 1.8011024 1.8213297 1.8573430 1.8681501 1.8947958 1.9711488 1.9991545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1324.893 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 706.609 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.82000 0.82000 8273 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846276 -3.3846000 -3.3804033 -3.3803736 -3.3766454 -3.3757395 -2.0033110 -2.0032640 -2.0032013 -2.0031828 -2.0031422 -2.0030919 -2.0023208 -2.0022874 -2.0022873 -2.0021597 -1.4593831 -0.4086074 -0.3848915 -0.3556891 -0.2526646 -0.2086855 0.2440492 0.2622410 0.3075830 0.3159367 0.3474481 0.3629583 0.3726941 0.4494130 0.4775693 0.4858304 0.4959819 0.5071745 0.5631568 0.5789561 0.6561823 0.6938740 0.7059248 0.8341836 0.8578927 0.8822432 0.8944408 0.9625705 0.9979775 1.0819283 1.1095930 1.1329742 1.1407027 1.1597762 1.1852265 1.1957611 1.1960156 1.2476929 1.2583170 1.2756832 1.3579250 1.4057917 1.4277889 1.4430313 1.4985930 1.5476472 1.5656214 1.6512270 1.7015193 1.7550515 1.8056811 1.8443363 1.8827913 1.8995479 1.9094703 1.9324670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.82000 8274 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847817 -3.3845950 -3.3804044 -3.3802197 -3.3766627 -3.3757242 -2.0033163 -2.0032662 -2.0032003 -2.0031950 -2.0031523 -2.0030939 -2.0023190 -2.0023016 -2.0022778 -2.0021629 -1.4596325 -0.4105720 -0.3801871 -0.3564076 -0.2536513 -0.2104897 0.2429325 0.2645538 0.3068360 0.3140241 0.3533680 0.3607630 0.3749623 0.4503981 0.4802883 0.4880194 0.4995918 0.5088516 0.5605317 0.5742051 0.6567022 0.6906332 0.7066108 0.8312013 0.8637152 0.8905608 0.9063515 0.9709786 0.9838034 1.0674375 1.0945118 1.1189434 1.1340674 1.1644916 1.1832227 1.1941238 1.1966650 1.2498173 1.2595219 1.2747613 1.3521107 1.4107889 1.4340467 1.4599603 1.5047549 1.5587076 1.5760907 1.6481447 1.7001507 1.7405475 1.8022469 1.8237759 1.8730195 1.8890225 1.8908097 1.9162888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.82000 8275 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849096 -3.3845825 -3.3804151 -3.3800917 -3.3766753 -3.3757129 -2.0033182 -2.0032676 -2.0032047 -2.0031909 -2.0031470 -2.0030975 -2.0023207 -2.0022982 -2.0022728 -2.0021590 -1.4598234 -0.4120869 -0.3756745 -0.3577507 -0.2544780 -0.2119272 0.2420535 0.2665593 0.3063446 0.3122540 0.3583426 0.3591274 0.3766306 0.4512366 0.4824942 0.4897279 0.5016752 0.5111688 0.5588398 0.5690973 0.6553844 0.6880836 0.7086205 0.8252565 0.8725330 0.8963914 0.9248612 0.9628329 0.9905928 1.0472120 1.0790534 1.1062118 1.1306818 1.1696618 1.1817390 1.1930463 1.1963973 1.2516823 1.2596658 1.2746633 1.3470256 1.4119513 1.4339946 1.4865639 1.5107862 1.5617812 1.5951856 1.6421392 1.6984048 1.7327955 1.7941198 1.8028571 1.8604819 1.8731301 1.8927797 1.9015843 1.9901348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.931 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.82000 8276 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849953 -3.3845732 -3.3804224 -3.3800046 -3.3766838 -3.3757048 -2.0033060 -2.0032679 -2.0032068 -2.0031807 -2.0031493 -2.0031097 -2.0023215 -2.0022980 -2.0022819 -2.0021642 -1.4599525 -0.4131158 -0.3715959 -0.3596250 -0.2550807 -0.2129227 0.2414525 0.2680666 0.3061277 0.3108013 0.3578548 0.3622021 0.3776507 0.4518797 0.4840702 0.4908963 0.5024172 0.5137660 0.5581837 0.5643268 0.6536299 0.6864012 0.7108323 0.8203239 0.8797698 0.9017392 0.9459071 0.9516642 1.0037920 1.0259626 1.0628680 1.0967788 1.1286847 1.1744667 1.1810805 1.1924837 1.1949428 1.2530582 1.2592305 1.2751360 1.3434162 1.4122517 1.4336605 1.5017312 1.5273196 1.5632634 1.6068744 1.6342521 1.7019876 1.7305655 1.7715549 1.7969897 1.8471731 1.8664813 1.8880592 1.8979809 1.9805477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1281.290 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.010 899.367 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.82000 8277 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850396 -3.3845688 -3.3804264 -3.3799602 -3.3766883 -3.3757009 -2.0032901 -2.0032718 -2.0032121 -2.0031805 -2.0031642 -2.0030980 -2.0022983 -2.0022846 -2.0022543 -2.0021483 -1.4600176 -0.4136358 -0.3685606 -0.3615290 -0.2554001 -0.2134307 0.2411464 0.2688809 0.3061003 0.3099303 0.3572697 0.3642324 0.3780948 0.4522354 0.4848904 0.4914949 0.5025673 0.5155053 0.5586919 0.5607071 0.6524941 0.6855838 0.7122094 0.8176528 0.8836980 0.9056981 0.9430920 0.9699706 0.9954003 1.0261812 1.0469772 1.0917140 1.1278701 1.1775460 1.1810207 1.1922562 1.1936536 1.2542401 1.2584900 1.2753133 1.3415756 1.4124093 1.4334992 1.5050377 1.5498879 1.5622988 1.6010036 1.6347639 1.7088668 1.7310297 1.7532789 1.7949138 1.8377105 1.8679235 1.8776645 1.9015732 1.9745591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80000 0.84000 8278 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845426 -3.3845103 -3.3804958 -3.3804612 -3.3766256 -3.3757577 -2.0033133 -2.0032665 -2.0032062 -2.0031915 -2.0031461 -2.0030908 -2.0023226 -2.0022985 -2.0022933 -2.0021584 -1.4590980 -0.4065225 -0.3896403 -0.3552747 -0.2509624 -0.2072474 0.2456287 0.2592261 0.3084416 0.3180000 0.3414628 0.3654592 0.3701094 0.4481552 0.4748411 0.4833027 0.4918569 0.5067419 0.5644062 0.5834359 0.6553087 0.6956253 0.7064078 0.8327922 0.8581434 0.8707246 0.8871629 0.9526534 1.0161425 1.0932907 1.1246410 1.1458899 1.1515403 1.1565259 1.1875105 1.1947609 1.1976900 1.2444888 1.2566794 1.2772099 1.3624121 1.3974050 1.4200998 1.4430484 1.4871719 1.5265674 1.5590277 1.6522779 1.7021652 1.7758846 1.8070991 1.8566026 1.8903297 1.9167207 1.9334543 1.9513791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1744.568 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.505 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.370 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.84000 8279 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847138 -3.3845059 -3.3804960 -3.3802907 -3.3766449 -3.3757406 -2.0033218 -2.0032666 -2.0032061 -2.0031969 -2.0031535 -2.0030926 -2.0023213 -2.0023020 -2.0022893 -2.0021623 -1.4593642 -0.4086597 -0.3848412 -0.3560119 -0.2517711 -0.2092342 0.2448843 0.2616210 0.3075721 0.3160283 0.3471235 0.3630435 0.3725425 0.4494490 0.4775229 0.4857378 0.4956308 0.5084841 0.5608734 0.5788271 0.6562945 0.6921721 0.7070143 0.8326652 0.8596178 0.8790622 0.8975287 0.9629886 0.9995812 1.0817858 1.1072729 1.1319981 1.1466147 1.1595929 1.1854936 1.1941521 1.1972144 1.2467020 1.2579871 1.2759167 1.3569148 1.4029702 1.4317060 1.4517931 1.4928687 1.5478911 1.5608898 1.6506970 1.7000380 1.7585741 1.8024963 1.8373839 1.8828968 1.9009102 1.9142524 1.9362165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.010 889.576 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.84000 8280 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848615 -3.3844907 -3.3805083 -3.3801424 -3.3766594 -3.3757269 -2.0033210 -2.0032642 -2.0031986 -2.0031941 -2.0031459 -2.0030941 -2.0023200 -2.0022985 -2.0022737 -2.0021581 -1.4595762 -0.4103839 -0.3801094 -0.3573743 -0.2524660 -0.2109084 0.2442567 0.2637774 0.3069467 0.3141444 0.3522741 0.3610701 0.3744421 0.4506329 0.4798916 0.4877244 0.4981824 0.5103328 0.5584160 0.5736103 0.6551287 0.6892089 0.7089394 0.8269584 0.8672154 0.8857215 0.9144564 0.9706233 0.9900428 1.0620959 1.0909306 1.1189111 1.1435406 1.1646977 1.1840652 1.1931858 1.1972255 1.2484814 1.2587599 1.2753704 1.3515740 1.4035406 1.4345393 1.4737242 1.5000480 1.5563991 1.5789063 1.6473689 1.6969686 1.7459433 1.7969819 1.8125033 1.8730573 1.8952276 1.8991906 1.9215290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.84000 8281 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849682 -3.3844793 -3.3805175 -3.3800349 -3.3766703 -3.3757169 -2.0033177 -2.0032636 -2.0031997 -2.0031899 -2.0031491 -2.0031014 -2.0023200 -2.0022992 -2.0022802 -2.0021610 -1.4597304 -0.4116454 -0.3756554 -0.3593051 -0.2530105 -0.2121704 0.2437859 0.2655297 0.3066006 0.3124837 0.3564626 0.3596187 0.3757200 0.4516412 0.4818643 0.4891877 0.4992499 0.5124165 0.5573069 0.5682941 0.6530652 0.6872016 0.7112759 0.8209920 0.8753117 0.8914154 0.9352303 0.9640436 0.9988643 1.0385414 1.0743987 1.1084108 1.1415352 1.1698867 1.1832175 1.1925465 1.1960291 1.2495217 1.2589277 1.2754497 1.3474875 1.4031966 1.4351083 1.4863426 1.5190870 1.5582560 1.6004468 1.6388419 1.6978262 1.7390681 1.7831051 1.7932092 1.8650059 1.8805676 1.9033482 1.9071109 1.9889332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.84000 8282 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850340 -3.3844726 -3.3805235 -3.3799689 -3.3766767 -3.3757110 -2.0033004 -2.0032659 -2.0032077 -2.0031845 -2.0031650 -2.0030945 -2.0022986 -2.0022856 -2.0022648 -2.0021485 -1.4598240 -0.4124137 -0.3718629 -0.3615346 -0.2533609 -0.2129527 0.2434933 0.2666870 0.3064963 0.3112734 0.3586509 0.3593278 0.3764029 0.4523415 0.4832468 0.4900858 0.4993500 0.5141979 0.5576207 0.5636239 0.6513180 0.6861090 0.7130834 0.8169594 0.8809455 0.8958891 0.9553573 0.9586163 1.0062118 1.0217943 1.0574251 1.1015510 1.1404647 1.1740430 1.1828878 1.1924476 1.1945375 1.2501574 1.2588310 1.2755623 1.3449873 1.4028982 1.4353966 1.4898410 1.5442241 1.5596386 1.6068516 1.6331541 1.7065768 1.7337659 1.7596084 1.7887639 1.8561508 1.8772784 1.8934233 1.9087748 1.9803515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.84000 8283 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850559 -3.3844710 -3.3805253 -3.3799466 -3.3766790 -3.3757094 -2.0033042 -2.0032718 -2.0032099 -2.0031832 -2.0031651 -2.0030968 -2.0023003 -2.0022961 -2.0022567 -2.0021513 -1.4598553 -0.4126717 -0.3700116 -0.3628564 -0.2534821 -0.2132174 0.2433949 0.2670943 0.3064944 0.3108122 0.3583953 0.3602650 0.3766082 0.4525930 0.4837573 0.4903933 0.4992620 0.5149077 0.5587044 0.5609819 0.6506492 0.6857690 0.7137538 0.8155568 0.8829295 0.8977391 0.9520942 0.9786738 0.9888767 1.0299931 1.0454955 1.0991251 1.1401554 1.1757443 1.1827950 1.1927672 1.1933249 1.2504862 1.2587519 1.2757051 1.3441521 1.4027829 1.4355055 1.4907110 1.5568025 1.5620332 1.5994008 1.6356028 1.7180992 1.7251501 1.7498836 1.7873693 1.8516986 1.8824994 1.8836919 1.9109301 1.9769818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.485 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.86000 8284 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844505 -3.3844126 -3.3805948 -3.3805558 -3.3766033 -3.3757775 -2.0033122 -2.0032645 -2.0031929 -2.0031770 -2.0031424 -2.0030698 -2.0023221 -2.0022754 -2.0022749 -2.0021464 -1.4588004 -0.4042831 -0.3943819 -0.3548414 -0.2496324 -0.2055198 0.2465454 0.2562488 0.3094312 0.3201035 0.3360909 0.3670593 0.3685011 0.4466600 0.4721832 0.4805688 0.4877032 0.5057579 0.5670142 0.5876516 0.6540216 0.6967718 0.7070285 0.8304865 0.8562533 0.8655518 0.8807784 0.9427390 1.0345183 1.1010317 1.1408408 1.1514557 1.1581112 1.1653059 1.1894470 1.1937942 1.2010552 1.2410653 1.2551317 1.2788357 1.3660051 1.3880944 1.4133652 1.4456275 1.4761811 1.5030185 1.5555148 1.6527894 1.7032762 1.7980451 1.8103948 1.8673525 1.8985228 1.9386005 1.9527520 1.9691613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.86000 8285 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846364 -3.3844084 -3.3805950 -3.3803693 -3.3766246 -3.3757584 -2.0033141 -2.0032633 -2.0032040 -2.0031795 -2.0031407 -2.0030859 -2.0023191 -2.0022870 -2.0022814 -2.0021572 -1.4590791 -0.4065378 -0.3895952 -0.3555906 -0.2502801 -0.2076121 0.2463471 0.2587088 0.3084384 0.3181024 0.3411553 0.3655518 0.3699478 0.4481752 0.4746503 0.4832290 0.4916137 0.5078798 0.5625197 0.5832883 0.6550674 0.6940644 0.7075685 0.8317792 0.8578454 0.8693852 0.8901865 0.9533378 1.0174567 1.0943112 1.1214737 1.1446116 1.1544094 1.1596279 1.1878834 1.1941131 1.1988285 1.2435066 1.2567208 1.2773417 1.3614784 1.3933335 1.4283570 1.4481897 1.4809624 1.5281255 1.5548473 1.6521856 1.7009780 1.7782847 1.8044341 1.8498060 1.8931493 1.9167670 1.9377167 1.9549867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.762 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.86000 8286 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848036 -3.3843917 -3.3806092 -3.3802024 -3.3766419 -3.3757431 -2.0033232 -2.0032648 -2.0032026 -2.0031878 -2.0031513 -2.0030914 -2.0023205 -2.0022909 -2.0022749 -2.0021611 -1.4593082 -0.4084453 -0.3847385 -0.3569639 -0.2508334 -0.2094670 0.2461353 0.2609816 0.3076722 0.3161372 0.3460859 0.3633300 0.3720340 0.4496483 0.4768649 0.4854755 0.4945408 0.5097886 0.5590419 0.5781463 0.6537472 0.6914201 0.7093292 0.8268489 0.8632410 0.8766149 0.9054032 0.9653004 1.0030498 1.0775864 1.1027450 1.1318932 1.1557920 1.1596723 1.1860877 1.1931956 1.1983722 1.2449430 1.2577989 1.2762356 1.3558897 1.3936366 1.4363183 1.4622531 1.4890596 1.5506957 1.5613513 1.6510033 1.6969725 1.7610455 1.7972621 1.8269585 1.8856753 1.9077584 1.9193360 1.9413390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1275.823 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.86000 8287 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849315 -3.3843783 -3.3806201 -3.3800743 -3.3766544 -3.3757313 -2.0033229 -2.0032621 -2.0031956 -2.0031883 -2.0031453 -2.0030893 -2.0023158 -2.0022855 -2.0022712 -2.0021559 -1.4594836 -0.4099220 -0.3800215 -0.3589254 -0.2512815 -0.2109622 0.2459508 0.2629304 0.3071836 0.3143186 0.3504351 0.3615856 0.3735556 0.4510231 0.4788383 0.4872316 0.4960741 0.5116494 0.5570930 0.5725932 0.6511921 0.6896184 0.7115981 0.8199814 0.8716316 0.8830200 0.9246838 0.9724346 0.9977549 1.0537717 1.0857450 1.1209693 1.1539925 1.1646498 1.1850256 1.1927232 1.1976120 1.2458258 1.2585973 1.2758877 1.3513868 1.3929645 1.4378629 1.4721899 1.5099570 1.5538716 1.5870071 1.6454363 1.6944924 1.7496877 1.7895775 1.7994720 1.8784118 1.9010741 1.9107956 1.9265681 1.9997497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2326.091 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.86000 8288 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850186 -3.3843695 -3.3806282 -3.3799878 -3.3766632 -3.3757234 -2.0033256 -2.0032653 -2.0032100 -2.0031877 -2.0031655 -2.0030994 -2.0023144 -2.0022857 -2.0022811 -2.0021569 -1.4596023 -0.4109266 -0.3757275 -0.3613135 -0.2516024 -0.2120075 0.2458140 0.2643789 0.3069698 0.3128330 0.3537294 0.3603852 0.3744848 0.4521340 0.4804628 0.4884268 0.4963433 0.5133350 0.5568296 0.5672812 0.6486967 0.6886442 0.7135977 0.8145343 0.8788481 0.8880404 0.9470627 0.9679501 1.0074701 1.0287080 1.0683097 1.1127805 1.1526433 1.1693533 1.1843513 1.1924007 1.1959243 1.2459402 1.2588753 1.2757136 1.3483041 1.3922321 1.4385028 1.4753184 1.5369407 1.5554429 1.6075558 1.6344371 1.6992252 1.7424672 1.7703559 1.7837954 1.8739645 1.8890007 1.9117465 1.9166351 1.9887613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.083 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.86000 8289 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850621 -3.3843644 -3.3806317 -3.3799434 -3.3766674 -3.3757190 -2.0033037 -2.0032520 -2.0032033 -2.0031828 -2.0031664 -2.0030918 -2.0022864 -2.0022822 -2.0022627 -2.0021478 -1.4596622 -0.4114346 -0.3725835 -0.3634825 -0.2517706 -0.2125439 0.2457425 0.2651595 0.3069428 0.3119564 0.3555322 0.3597720 0.3749040 0.4527680 0.4814505 0.4890454 0.4961081 0.5143804 0.5579331 0.5632017 0.6472152 0.6882528 0.7147453 0.8116273 0.8829526 0.8909529 0.9630325 0.9711349 0.9987682 1.0266982 1.0517942 1.1084351 1.1520799 1.1723222 1.1844398 1.1930049 1.1945056 1.2460937 1.2591553 1.2759408 1.3467739 1.3919165 1.4388477 1.4766440 1.5533425 1.5637689 1.6043590 1.6347071 1.7122643 1.7318095 1.7519985 1.7806068 1.8679994 1.8900791 1.8999011 1.9209107 1.9819663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.88000 8290 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843501 -3.3843069 -3.3807025 -3.3806579 -3.3765806 -3.3757983 -2.0033076 -2.0032608 -2.0031992 -2.0031645 -2.0031426 -2.0030595 -2.0023130 -2.0022680 -2.0022530 -2.0021465 -1.4584952 -0.4021842 -0.3987826 -0.3543965 -0.2486123 -0.2036209 0.2465792 0.2534009 0.3105501 0.3222175 0.3316528 0.3643327 0.3713102 0.4450205 0.4696939 0.4776353 0.4835174 0.5040767 0.5708352 0.5915677 0.6527034 0.6964226 0.7077140 0.8292628 0.8482589 0.8695230 0.8753820 0.9330297 1.0526805 1.1050395 1.1427838 1.1639528 1.1696751 1.1762137 1.1899381 1.1932715 1.2068738 1.2375522 1.2537094 1.2807682 1.3652971 1.3824299 1.4073348 1.4497329 1.4663062 1.4787081 1.5533852 1.6531106 1.7045262 1.8155967 1.8212596 1.8775953 1.9068118 1.9635010 1.9635161 1.9856801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.776 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.815 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.88000 8291 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845511 -3.3843036 -3.3807013 -3.3804566 -3.3766026 -3.3757781 -2.0033097 -2.0032625 -2.0031926 -2.0031670 -2.0031407 -2.0030596 -2.0023184 -2.0022786 -2.0022627 -2.0021458 -1.4587817 -0.4042506 -0.3943562 -0.3551510 -0.2491348 -0.2057284 0.2471231 0.2558636 0.3094297 0.3202108 0.3358032 0.3669934 0.3684823 0.4466471 0.4719188 0.4805070 0.4875492 0.5066577 0.5654697 0.5875355 0.6535426 0.6952443 0.7081835 0.8303300 0.8532316 0.8655290 0.8847608 0.9435028 1.0357111 1.1030955 1.1370375 1.1490777 1.1586600 1.1712994 1.1896419 1.1932250 1.2020934 1.2401198 1.2553765 1.2789197 1.3648267 1.3839861 1.4229400 1.4488347 1.4693806 1.5059353 1.5520974 1.6528523 1.7020929 1.7987096 1.8089198 1.8607898 1.9031667 1.9374220 1.9558127 1.9726881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.88000 8292 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847371 -3.3842851 -3.3807176 -3.3802715 -3.3766224 -3.3757611 -2.0033254 -2.0032647 -2.0032089 -2.0031805 -2.0031510 -2.0030879 -2.0023216 -2.0022841 -2.0022669 -2.0021602 -1.4590234 -0.4062965 -0.3894757 -0.3565267 -0.2495607 -0.2076879 0.2475099 0.2582179 0.3085198 0.3182016 0.3401679 0.3658154 0.3694480 0.4483018 0.4738547 0.4829960 0.4907955 0.5089106 0.5608807 0.5826310 0.6518430 0.6936272 0.7097425 0.8258052 0.8582971 0.8709517 0.8983693 0.9562375 1.0200755 1.0920238 1.1153240 1.1440828 1.1543543 1.1683267 1.1875290 1.1928607 1.2003866 1.2414183 1.2566656 1.2773205 1.3593897 1.3837275 1.4373999 1.4534452 1.4781065 1.5361601 1.5525101 1.6530526 1.6978785 1.7777473 1.7995007 1.8408341 1.8995598 1.9195990 1.9417768 1.9596018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.870 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.88000 8293 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848852 -3.3842696 -3.3807301 -3.3801234 -3.3766368 -3.3757471 -2.0033274 -2.0032487 -2.0031997 -2.0031816 -2.0031426 -2.0030859 -2.0023135 -2.0022767 -2.0022661 -2.0021545 -1.4592160 -0.4079653 -0.3845962 -0.3585018 -0.2499021 -0.2093602 0.2477869 0.2603223 0.3078843 0.3162710 0.3443346 0.3638038 0.3711827 0.4499750 0.4755759 0.4850334 0.4927972 0.5109117 0.5578540 0.5770499 0.6486485 0.6926161 0.7118038 0.8179842 0.8663715 0.8785526 0.9155979 0.9694072 1.0081601 1.0701615 1.0968053 1.1338499 1.1584959 1.1662735 1.1862415 1.1926943 1.1994662 1.2420352 1.2579527 1.2764440 1.3545161 1.3826684 1.4407332 1.4600083 1.5002034 1.5503905 1.5700434 1.6509902 1.6931726 1.7615888 1.7894451 1.8156624 1.8916054 1.9182783 1.9245180 1.9453821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.88000 8294 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849934 -3.3842586 -3.3807400 -3.3800165 -3.3766480 -3.3757372 -2.0033345 -2.0032533 -2.0032075 -2.0031950 -2.0031647 -2.0031056 -2.0023226 -2.0022965 -2.0022732 -2.0021634 -1.4593561 -0.4091901 -0.3799620 -0.3609711 -0.2501582 -0.2106343 0.2479731 0.2620125 0.3075394 0.3145685 0.3478302 0.3623055 0.3723560 0.4515037 0.4770722 0.4865300 0.4934290 0.5126443 0.5567340 0.5713396 0.6452952 0.6922611 0.7137627 0.8109942 0.8740752 0.8852979 0.9363995 0.9764679 1.0063869 1.0436167 1.0791571 1.1250244 1.1624688 1.1655479 1.1854337 1.1922086 1.1979058 1.2418808 1.2587350 1.2759384 1.3508818 1.3815836 1.4416159 1.4628221 1.5284010 1.5519087 1.5980036 1.6415125 1.6933089 1.7511815 1.7805801 1.7858537 1.8882311 1.9057817 1.9251155 1.9307072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.88000 8295 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850585 -3.3842517 -3.3807457 -3.3799506 -3.3766542 -3.3757312 -2.0033255 -2.0032519 -2.0032044 -2.0031856 -2.0031672 -2.0030893 -2.0022955 -2.0022805 -2.0022666 -2.0021499 -1.4594411 -0.4099371 -0.3760253 -0.3635715 -0.2503186 -0.2114298 0.2480805 0.2631223 0.3074398 0.3133384 0.3501887 0.3613866 0.3730028 0.4526152 0.4782022 0.4874579 0.4932006 0.5138998 0.5574143 0.5663074 0.6428607 0.6922638 0.7151283 0.8064001 0.8794875 0.8899018 0.9600358 0.9743831 1.0115914 1.0228425 1.0613657 1.1191960 1.1629327 1.1681429 1.1854465 1.1928027 1.1963842 1.2416526 1.2593604 1.2760036 1.3487189 1.3809309 1.4421679 1.4644642 1.5505452 1.5582999 1.6122974 1.6320456 1.7017955 1.7433940 1.7587043 1.7753961 1.8851542 1.8982805 1.9177839 1.9312462 1.9902219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 886.601 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.88000 0.88000 8296 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850803 -3.3842494 -3.3807473 -3.3799275 -3.3766561 -3.3757291 -2.0032913 -2.0032514 -2.0031932 -2.0031821 -2.0031652 -2.0030886 -2.0022766 -2.0022739 -2.0022481 -2.0021423 -1.4594697 -0.4101880 -0.3741611 -0.3649838 -0.2503735 -0.2116999 0.2481157 0.2635113 0.3074402 0.3128750 0.3510293 0.3610816 0.3732032 0.4530290 0.4786476 0.4877812 0.4929763 0.5143666 0.5585343 0.5636957 0.6419791 0.6923085 0.7156126 0.8048103 0.8814618 0.8915348 0.9723692 0.9813672 0.9919154 1.0310323 1.0494160 1.1171962 1.1629191 1.1694478 1.1858729 1.1931268 1.1955947 1.2416986 1.2596613 1.2762512 1.3480027 1.3807263 1.4423721 1.4650986 1.5519846 1.5739570 1.6033723 1.6364552 1.7123753 1.7313982 1.7505899 1.7738640 1.8815563 1.9010359 1.9104602 1.9341052 1.9861301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 655.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.74000 0.90000 8297 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842436 -3.3841943 -3.3808184 -3.3807677 -3.3765560 -3.3758213 -2.0033190 -2.0032626 -2.0032076 -2.0031579 -2.0031427 -2.0030522 -2.0023274 -2.0022666 -2.0022584 -2.0021452 -1.4581871 -0.4042642 -0.3987763 -0.3539470 -0.2478231 -0.2016807 0.2453883 0.2509628 0.3117893 0.3243108 0.3283831 0.3613546 0.3744726 0.4433555 0.4673633 0.4745329 0.4792850 0.5017734 0.5755597 0.5951475 0.6516023 0.6941369 0.7083558 0.8287164 0.8422974 0.8710653 0.8753945 0.9237123 1.0699385 1.1061454 1.1375467 1.1777471 1.1794151 1.1883991 1.1916316 1.1935906 1.2158338 1.2347177 1.2516413 1.2824383 1.3577571 1.3838806 1.4014832 1.4529370 1.4561636 1.4583382 1.5522852 1.6532314 1.7059214 1.8227563 1.8447308 1.8880674 1.9135311 1.9676671 1.9902202 1.9962816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 758.649 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.90000 8298 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844584 -3.3841919 -3.3808159 -3.3805526 -3.3765799 -3.3757993 -2.0033117 -2.0032618 -2.0032017 -2.0031692 -2.0031446 -2.0030598 -2.0023168 -2.0022740 -2.0022632 -2.0021462 -1.4584766 -0.4020210 -0.3988629 -0.3547000 -0.2482643 -0.2037100 0.2469811 0.2531815 0.3105444 0.3223246 0.3313838 0.3641986 0.3713433 0.4449658 0.4693902 0.4775828 0.4834473 0.5047370 0.5695069 0.5915448 0.6520962 0.6949127 0.7087083 0.8300963 0.8456875 0.8655928 0.8823513 0.9338164 1.0537230 1.1078415 1.1399856 1.1590108 1.1695931 1.1827926 1.1903389 1.1923130 1.2074753 1.2366316 1.2536484 1.2805643 1.3629852 1.3793696 1.4170379 1.4505763 1.4590831 1.4840810 1.5505939 1.6531612 1.7033446 1.8117457 1.8236325 1.8709269 1.9125527 1.9602771 1.9665940 1.9888936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.90000 8299 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846612 -3.3841708 -3.3808333 -3.3803493 -3.3766004 -3.3757797 -2.0033180 -2.0032458 -2.0031954 -2.0031639 -2.0031452 -2.0030721 -2.0023110 -2.0022712 -2.0022637 -2.0021517 -1.4587263 -0.4039754 -0.3942333 -0.3560696 -0.2485923 -0.2056872 0.2481815 0.2555317 0.3094932 0.3203108 0.3348672 0.3666219 0.3686099 0.4466713 0.4710614 0.4803046 0.4869939 0.5074023 0.5638600 0.5870461 0.6499052 0.6948584 0.7100312 0.8253958 0.8514101 0.8683281 0.8942025 0.9465365 1.0379168 1.1029722 1.1295792 1.1461105 1.1597555 1.1796862 1.1889791 1.1920821 1.2037291 1.2380394 1.2554494 1.2786463 1.3600498 1.3761419 1.4359270 1.4487244 1.4681338 1.5157983 1.5503193 1.6542163 1.6993717 1.7944968 1.8054966 1.8531114 1.9129416 1.9361261 1.9590760 1.9766965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.90000 8300 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848294 -3.3841536 -3.3808479 -3.3801819 -3.3766173 -3.3757645 -2.0033262 -2.0032441 -2.0031914 -2.0031739 -2.0031505 -2.0030788 -2.0023107 -2.0022737 -2.0022674 -2.0021531 -1.4589317 -0.4057995 -0.3892910 -0.3580449 -0.2488376 -0.2074637 0.2491100 0.2577493 0.3086992 0.3183089 0.3384970 0.3662443 0.3686364 0.4485101 0.4724626 0.4826084 0.4894275 0.5097434 0.5596589 0.5816110 0.6459923 0.6951161 0.7118211 0.8162989 0.8595558 0.8768654 0.9088641 0.9610981 1.0240220 1.0864794 1.1079253 1.1451085 1.1542891 1.1769700 1.1870846 1.1922211 1.2017798 1.2385357 1.2570655 1.2771953 1.3555311 1.3736313 1.4433365 1.4505495 1.4902341 1.5451298 1.5542668 1.6545422 1.6937417 1.7749578 1.7916604 1.8316870 1.9064373 1.9281725 1.9455559 1.9623970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 892.109 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.82000 0.90000 8301 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849584 -3.3841413 -3.3808597 -3.3800544 -3.3766307 -3.3757531 -2.0033384 -2.0032540 -2.0032080 -2.0031918 -2.0031630 -2.0030946 -2.0023221 -2.0022877 -2.0022737 -2.0021591 -1.4590890 -0.4072239 -0.3844391 -0.3605534 -0.2490173 -0.2089124 0.2498024 0.2596397 0.3082060 0.3164444 0.3418467 0.3644616 0.3700368 0.4503746 0.4736274 0.4844045 0.4905061 0.5117249 0.5574735 0.5757082 0.6417239 0.6958729 0.7135779 0.8074913 0.8675127 0.8859417 0.9271912 0.9750985 1.0146392 1.0604889 1.0897024 1.1376237 1.1575143 1.1750388 1.1862458 1.1920538 1.2000697 1.2380594 1.2582933 1.2762526 1.3516090 1.3717326 1.4442772 1.4535486 1.5189310 1.5496972 1.5826987 1.6495566 1.6898719 1.7603474 1.7801000 1.8034018 1.9006750 1.9237827 1.9364552 1.9479549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.90000 8302 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850448 -3.3841323 -3.3808672 -3.3799674 -3.3766390 -3.3757451 -2.0033299 -2.0032518 -2.0031999 -2.0031896 -2.0031656 -2.0030858 -2.0022984 -2.0022798 -2.0022704 -2.0021488 -1.4591956 -0.4081951 -0.3800052 -0.3633712 -0.2491373 -0.2099334 0.2502664 0.2610342 0.3080048 0.3149255 0.3444551 0.3632363 0.3709206 0.4519939 0.4745406 0.4856419 0.4904887 0.5132414 0.5574180 0.5700360 0.6382558 0.6968147 0.7149136 0.8009029 0.8737099 0.8929446 0.9492967 0.9824978 1.0155241 1.0326121 1.0715818 1.1310378 1.1615799 1.1741115 1.1862903 1.1925582 1.1984855 1.2373951 1.2594092 1.2761328 1.3489690 1.3704813 1.4447613 1.4557311 1.5470344 1.5517521 1.6101245 1.6359981 1.6936973 1.7515815 1.7721375 1.7727275 1.9002996 1.9093358 1.9351218 1.9424265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.848 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.90000 8303 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850884 -3.3841277 -3.3808709 -3.3799232 -3.3766432 -3.3757410 -2.0033109 -2.0032512 -2.0031930 -2.0031867 -2.0031671 -2.0030866 -2.0022866 -2.0022770 -2.0022614 -2.0021459 -1.4592493 -0.4086868 -0.3768068 -0.3657457 -0.2491980 -0.2104604 0.2504983 0.2617791 0.3079813 0.3140336 0.3458933 0.3626145 0.3713331 0.4529645 0.4750768 0.4862775 0.4901201 0.5140815 0.5588754 0.5656338 0.6363360 0.6974646 0.7156123 0.7974004 0.8771634 0.8966724 0.9737280 0.9827287 1.0030562 1.0291138 1.0546249 1.1274150 1.1639131 1.1737062 1.1868863 1.1928588 1.1972370 1.2369298 1.2600350 1.2762402 1.3476304 1.3698535 1.4450621 1.4568748 1.5508695 1.5738153 1.6106659 1.6349678 1.7033846 1.7414122 1.7525551 1.7684057 1.8954942 1.9085134 1.9250832 1.9481171 1.9940276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.393 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.692 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.92000 8304 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841297 -3.3840744 -3.3809402 -3.3808837 -3.3765293 -3.3758451 -2.0033075 -2.0032375 -2.0032111 -2.0031504 -2.0031350 -2.0030483 -2.0023186 -2.0022628 -2.0022589 -2.0021400 -1.4578809 -0.4086093 -0.3962575 -0.3534999 -0.2471803 -0.1998281 0.2427296 0.2492528 0.3131522 0.3262535 0.3264767 0.3583119 0.3778467 0.4417682 0.4651451 0.4712964 0.4750121 0.4990068 0.5807799 0.5983960 0.6508902 0.6900500 0.7088302 0.8255726 0.8425699 0.8679372 0.8822403 0.9149539 1.0851308 1.1059266 1.1313360 1.1833310 1.1848952 1.1889172 1.1944446 1.2123563 1.2288861 1.2332893 1.2492623 1.2842633 1.3480383 1.3884627 1.3951498 1.4294788 1.4536348 1.4615272 1.5520176 1.6537342 1.7074714 1.8316629 1.8677115 1.9005189 1.9163142 1.9676500 1.9979199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.820 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.179 Mflops Seclr4(Backtransform (CPU)) : 0.010 859.466 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.92000 8305 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843576 -3.3840733 -3.3809368 -3.3806554 -3.3765549 -3.3758216 -2.0033076 -2.0032476 -2.0032045 -2.0031571 -2.0031395 -2.0030475 -2.0023166 -2.0022658 -2.0022562 -2.0021404 -1.4581686 -0.4041019 -0.3988334 -0.3542439 -0.2475864 -0.2016885 0.2456021 0.2509300 0.3117823 0.3244192 0.3281386 0.3612216 0.3745105 0.4432607 0.4670342 0.4744969 0.4793144 0.5022314 0.5742767 0.5953176 0.6509615 0.6927101 0.7090123 0.8306636 0.8401144 0.8646958 0.8839469 0.9244989 1.0710434 1.1092434 1.1345295 1.1746948 1.1781927 1.1891449 1.1928433 1.1973799 1.2156202 1.2342365 1.2516095 1.2822311 1.3545362 1.3817394 1.4108892 1.4433030 1.4580709 1.4657942 1.5502930 1.6535493 1.7048303 1.8200201 1.8460532 1.8809330 1.9203360 1.9682393 1.9879647 1.9989653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.76000 0.92000 8306 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845776 -3.3840510 -3.3809557 -3.3804356 -3.3765772 -3.3758010 -2.0033178 -2.0032451 -2.0032006 -2.0031649 -2.0031453 -2.0030558 -2.0023171 -2.0022777 -2.0022666 -2.0021436 -1.4584215 -0.4016475 -0.3988072 -0.3556003 -0.2478536 -0.2035951 0.2479182 0.2530126 0.3105783 0.3224270 0.3305097 0.3637853 0.3715126 0.4448730 0.4685010 0.4774205 0.4831562 0.5052317 0.5676910 0.5913805 0.6482194 0.6945165 0.7099444 0.8269952 0.8443534 0.8658636 0.8934840 0.9368244 1.0556787 1.1093982 1.1360707 1.1506546 1.1705556 1.1890416 1.1901017 1.1925318 1.2083969 1.2353944 1.2537845 1.2798686 1.3540659 1.3748383 1.4321701 1.4449543 1.4617961 1.4953908 1.5497658 1.6546343 1.7010905 1.8056444 1.8205041 1.8637467 1.9243154 1.9563913 1.9695793 1.9920362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 0.92000 8307 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847635 -3.3840317 -3.3809724 -3.3802498 -3.3765962 -3.3757838 -2.0033283 -2.0032432 -2.0031963 -2.0031677 -2.0031564 -2.0030680 -2.0023095 -2.0022723 -2.0022660 -2.0021503 -1.4586350 -0.4034586 -0.3940206 -0.3575643 -0.2480257 -0.2053951 0.2497171 0.2552460 0.3096259 0.3204017 0.3332768 0.3659127 0.3689403 0.4467080 0.4696410 0.4799709 0.4860082 0.5079439 0.5623591 0.5862737 0.6435709 0.6963280 0.7114362 0.8162809 0.8529705 0.8748465 0.9054849 0.9515558 1.0411894 1.1003424 1.1201175 1.1438518 1.1619615 1.1858599 1.1880627 1.1923179 1.2047387 1.2355537 1.2558059 1.2780738 1.3514110 1.3689625 1.4441639 1.4454240 1.4807107 1.5282556 1.5505113 1.6564036 1.6955620 1.7884422 1.7980080 1.8459221 1.9227612 1.9396649 1.9622972 1.9782843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.80000 0.92000 8308 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849124 -3.3840165 -3.3809857 -3.3801019 -3.3766113 -3.3757701 -2.0033322 -2.0032464 -2.0031924 -2.0031770 -2.0031663 -2.0030718 -2.0023095 -2.0022762 -2.0022671 -2.0021522 -1.4588053 -0.4050520 -0.3890578 -0.3600849 -0.2481346 -0.2069501 0.2511016 0.2573093 0.3089781 0.3184315 0.3361135 0.3668458 0.3675583 0.4487471 0.4704680 0.4820578 0.4875577 0.5102897 0.5590232 0.5803643 0.6383821 0.6985136 0.7129594 0.8053723 0.8614670 0.8863938 0.9204972 0.9675574 1.0291662 1.0780925 1.0998816 1.1464797 1.1552491 1.1834125 1.1870300 1.1923595 1.2024712 1.2349368 1.2577113 1.2770134 1.3484468 1.3647199 1.4451316 1.4493425 1.5091355 1.5483641 1.5653236 1.6558217 1.6890841 1.7710042 1.7824331 1.8211683 1.9139763 1.9374215 1.9520711 1.9636457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.92000 8309 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850209 -3.3840057 -3.3809953 -3.3799946 -3.3766217 -3.3757603 -2.0033349 -2.0032436 -2.0031896 -2.0031868 -2.0031686 -2.0030857 -2.0023120 -2.0022818 -2.0022648 -2.0021490 -1.4589292 -0.4062286 -0.3843109 -0.3630141 -0.2482015 -0.2081456 0.2521069 0.2589604 0.3086493 0.3166871 0.3386073 0.3653159 0.3686763 0.4507849 0.4709827 0.4835994 0.4878840 0.5121585 0.5580077 0.5742855 0.6338432 0.7008768 0.7141331 0.7963980 0.8685050 0.8963706 0.9397911 0.9821360 1.0223602 1.0494456 1.0817255 1.1430999 1.1559518 1.1821214 1.1867551 1.1923955 1.2005140 1.2337274 1.2592944 1.2764115 1.3459636 1.3619494 1.4454243 1.4520864 1.5387482 1.5502219 1.5971096 1.6461205 1.6881327 1.7587358 1.7713853 1.7904317 1.9118138 1.9237848 1.9501384 1.9554213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.92000 8310 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850864 -3.3839992 -3.3810012 -3.3799291 -3.3766286 -3.3757541 -2.0033315 -2.0032424 -2.0032021 -2.0031872 -2.0031685 -2.0030816 -2.0022955 -2.0022817 -2.0022733 -2.0021485 -1.4590045 -0.4069476 -0.3802924 -0.3659142 -0.2482380 -0.2088970 0.2527192 0.2600311 0.3085701 0.3154245 0.3403320 0.3643767 0.3693141 0.4523928 0.4712204 0.4845513 0.4875513 0.5133852 0.5590999 0.5688086 0.6307932 0.7028269 0.7147820 0.7904909 0.8732481 0.9026668 0.9631850 0.9899463 1.0189203 1.0272918 1.0635329 1.1387081 1.1586458 1.1815144 1.1877191 1.1925728 1.1988658 1.2326176 1.2601997 1.2762551 1.3443389 1.3603700 1.4459247 1.4538348 1.5508967 1.5668581 1.6198922 1.6314220 1.6943690 1.7513075 1.7609342 1.7650929 1.9090949 1.9158241 1.9396401 1.9624350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.722 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.92000 8311 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851082 -3.3839965 -3.3810027 -3.3799059 -3.3766303 -3.3757517 -2.0032979 -2.0032249 -2.0031889 -2.0031818 -2.0031627 -2.0030792 -2.0022759 -2.0022663 -2.0022526 -2.0021401 -1.4590297 -0.4071892 -0.3784323 -0.3673965 -0.2482496 -0.2091530 0.2529263 0.2604038 0.3085826 0.3149504 0.3409526 0.3640686 0.3695193 0.4530250 0.4712800 0.4848837 0.4873293 0.5138201 0.5606414 0.5657977 0.6297251 0.7036070 0.7149672 0.7884244 0.8749444 0.9047872 0.9846740 0.9921777 0.9952829 1.0352919 1.0512230 1.1371501 1.1597782 1.1815565 1.1885930 1.1927092 1.1982737 1.2323789 1.2606836 1.2764758 1.3438277 1.3598875 1.4462224 1.4545218 1.5512201 1.5846817 1.6098772 1.6378692 1.7003802 1.7425029 1.7520330 1.7632750 1.9041208 1.9189768 1.9340621 1.9665214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.764 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.94000 8312 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840098 -3.3839488 -3.3810697 -3.3810067 -3.3765020 -3.3758707 -2.0033203 -2.0032404 -2.0032103 -2.0031416 -2.0031355 -2.0030526 -2.0023342 -2.0022642 -2.0022591 -2.0021427 -1.4575815 -0.4128664 -0.3935711 -0.3530623 -0.2466042 -0.1981816 0.2390015 0.2480832 0.3146240 0.3255246 0.3283479 0.3552395 0.3814001 0.4403274 0.4629884 0.4679587 0.4706830 0.4959248 0.5860027 0.6013112 0.6506802 0.6847811 0.7089633 0.8203518 0.8480634 0.8660688 0.8901642 0.9069062 1.0934087 1.1089072 1.1249156 1.1819107 1.1846467 1.1927130 1.1969623 1.2295654 1.2336191 1.2452719 1.2501557 1.2859768 1.3386647 1.3877265 1.3934421 1.4057779 1.4526969 1.4693096 1.5523457 1.6542493 1.7091531 1.8418856 1.8875776 1.9107379 1.9168498 1.9647516 1.9968216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 765.086 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.72000 0.94000 8313 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842498 -3.3839488 -3.3810649 -3.3807666 -3.3765289 -3.3758461 -2.0033219 -2.0032498 -2.0032131 -2.0031505 -2.0031396 -2.0030529 -2.0023315 -2.0022646 -2.0022608 -2.0021432 -1.4578626 -0.4084966 -0.3962467 -0.3537904 -0.2470201 -0.1997907 0.2428561 0.2493056 0.3131308 0.3261137 0.3265030 0.3581822 0.3778719 0.4416235 0.4647802 0.4712689 0.4751462 0.4992940 0.5793258 0.5988718 0.6502688 0.6887834 0.7090023 0.8274481 0.8418768 0.8630357 0.8885941 0.9157190 1.0867200 1.1082798 1.1282737 1.1812515 1.1858008 1.1884763 1.1930709 1.2158978 1.2273246 1.2330632 1.2490188 1.2838834 1.3444808 1.3863319 1.4038273 1.4260724 1.4557865 1.4636414 1.5506647 1.6538728 1.7064841 1.8295268 1.8683987 1.8915607 1.9238750 1.9681252 1.9995760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 672.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.74000 0.94000 8314 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844857 -3.3839252 -3.3810848 -3.3805300 -3.3765527 -3.3758236 -2.0033168 -2.0032467 -2.0032068 -2.0031586 -2.0031445 -2.0030462 -2.0023226 -2.0022705 -2.0022662 -2.0021409 -1.4581138 -0.4038322 -0.3986489 -0.3551258 -0.2472644 -0.2015412 0.2464185 0.2509003 0.3117782 0.3245279 0.3273364 0.3608345 0.3746512 0.4430337 0.4661098 0.4743713 0.4792973 0.5025241 0.5719740 0.5956682 0.6469602 0.6924149 0.7093299 0.8311826 0.8381624 0.8628855 0.8957483 0.9273971 1.0728485 1.1117974 1.1306886 1.1661256 1.1778586 1.1896836 1.1906658 1.2041060 1.2152072 1.2335939 1.2517254 1.2812819 1.3443449 1.3774021 1.4273058 1.4373143 1.4616709 1.4773902 1.5502182 1.6549449 1.7030450 1.8145909 1.8410573 1.8730603 1.9327990 1.9701792 1.9832250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.76000 0.94000 8315 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846894 -3.3839041 -3.3811023 -3.3803260 -3.3765735 -3.3758046 -2.0033216 -2.0032415 -2.0032034 -2.0031598 -2.0031532 -2.0030380 -2.0023136 -2.0022695 -2.0022686 -2.0021410 -1.4583307 -0.4010608 -0.3986262 -0.3570684 -0.2473919 -0.2032818 0.2493919 0.2528747 0.3106609 0.3225213 0.3290116 0.3631075 0.3718233 0.4447089 0.4670813 0.4771557 0.4825679 0.5055389 0.5656360 0.5910486 0.6415834 0.6958938 0.7103423 0.8189182 0.8472489 0.8714762 0.9056566 0.9417849 1.0585470 1.1093365 1.1298772 1.1428762 1.1724148 1.1879753 1.1888866 1.1988887 1.2085428 1.2337566 1.2543271 1.2790397 1.3424740 1.3689561 1.4405318 1.4460990 1.4727791 1.5086497 1.5508077 1.6572056 1.6979772 1.7983873 1.8122038 1.8577486 1.9375679 1.9541976 1.9725376 1.9935049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.78000 0.94000 8316 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848582 -3.3838867 -3.3811173 -3.3801591 -3.3765899 -3.3757890 -2.0033345 -2.0032253 -2.0031954 -2.0031676 -2.0031588 -2.0030674 -2.0023061 -2.0022738 -2.0022671 -2.0021472 -1.4585093 -0.4027047 -0.3937307 -0.3595825 -0.2474466 -0.2048692 0.2516475 0.2550476 0.3098497 0.3204968 0.3309930 0.3649392 0.3694591 0.4467100 0.4676772 0.4795036 0.4845995 0.5082386 0.5611864 0.5852923 0.6354887 0.6995703 0.7116236 0.8058003 0.8564331 0.8848240 0.9175127 0.9581984 1.0454937 1.0947774 1.1100713 1.1420614 1.1653766 1.1860150 1.1876824 1.1964938 1.2047887 1.2329207 1.2565457 1.2775800 1.3403600 1.3621106 1.4435148 1.4504416 1.4994302 1.5410001 1.5539468 1.6593622 1.6906259 1.7820910 1.7885417 1.8372501 1.9290421 1.9476759 1.9666534 1.9794647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.80000 0.94000 8317 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849872 -3.3838737 -3.3811290 -3.3800316 -3.3766026 -3.3757771 -2.0033394 -2.0032261 -2.0031903 -2.0031829 -2.0031643 -2.0030856 -2.0023173 -2.0022974 -2.0022621 -2.0021507 -1.4586462 -0.4040614 -0.3888047 -0.3625636 -0.2474619 -0.2061765 0.2533078 0.2570150 0.3093755 0.3185923 0.3329854 0.3662881 0.3676249 0.4489563 0.4678419 0.4813432 0.4853469 0.5104994 0.5591150 0.5789961 0.6298829 0.7034768 0.7127324 0.7942130 0.8643333 0.8984503 0.9327782 0.9752732 1.0354236 1.0676388 1.0914052 1.1465107 1.1586034 1.1854556 1.1869397 1.1951711 1.2022355 1.2313650 1.2587279 1.2768675 1.3384895 1.3571395 1.4450981 1.4526905 1.5292326 1.5507124 1.5802816 1.6558464 1.6850517 1.7670622 1.7731744 1.8089413 1.9226654 1.9376336 1.9618151 1.9715600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.94000 8318 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850739 -3.3838648 -3.3811366 -3.3799446 -3.3766109 -3.3757690 -2.0033329 -2.0032246 -2.0031844 -2.0031796 -2.0031649 -2.0030736 -2.0022916 -2.0022773 -2.0022617 -2.0021385 -1.4587390 -0.4049903 -0.3842915 -0.3657378 -0.2474602 -0.2071048 0.2544439 0.2584567 0.3092078 0.3170297 0.3346198 0.3663594 0.3671764 0.4511281 0.4676042 0.4826150 0.4852099 0.5121588 0.5594624 0.5728491 0.6256598 0.7071955 0.7133441 0.7853778 0.8702492 0.9082832 0.9532645 0.9901377 1.0309536 1.0376207 1.0731769 1.1488984 1.1546709 1.1856675 1.1884605 1.1940870 1.2002202 1.2296620 1.2603084 1.2765943 1.3371127 1.3539848 1.4464550 1.4544810 1.5522262 1.5581296 1.6119022 1.6406976 1.6877541 1.7571182 1.7640680 1.7777347 1.9219156 1.9236358 1.9526586 1.9772215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.660 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.84000 0.94000 8319 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851178 -3.3838606 -3.3811407 -3.3799007 -3.3766158 -3.3757650 -2.0033285 -2.0032322 -2.0031970 -2.0031859 -2.0031662 -2.0030772 -2.0022847 -2.0022815 -2.0022736 -2.0021435 -1.4587858 -0.4054613 -0.3810747 -0.3682738 -0.2474562 -0.2075862 0.2550272 0.2592120 0.3092103 0.3161088 0.3355456 0.3657310 0.3675929 0.4525764 0.4672432 0.4832627 0.4848773 0.5130400 0.5616131 0.5677632 0.6233994 0.7098290 0.7133164 0.7804873 0.8734700 0.9130739 0.9779759 0.9977836 1.0080239 1.0366027 1.0559241 1.1478416 1.1546458 1.1857880 1.1902856 1.1926887 1.1989532 1.2284849 1.2610243 1.2765313 1.3363477 1.3523516 1.4470671 1.4554906 1.5528820 1.5833799 1.6189543 1.6355393 1.6937545 1.7506190 1.7545715 1.7595771 1.9119127 1.9279086 1.9439353 1.9848174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.253 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.016 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.851 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.877 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.68000 0.96000 8320 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838835 -3.3838169 -3.3812038 -3.3811354 -3.3764733 -3.3758972 -2.0033122 -2.0032222 -2.0032183 -2.0031346 -2.0031340 -2.0030497 -2.0023230 -2.0022666 -2.0022557 -2.0021408 -1.4572937 -0.4168909 -0.3908619 -0.3526411 -0.2460219 -0.1968448 0.2347310 0.2472428 0.3162077 0.3256594 0.3302228 0.3521737 0.3851280 0.4390910 0.4608676 0.4645728 0.4663052 0.4926720 0.5906612 0.6039344 0.6510306 0.6792484 0.7086094 0.8152749 0.8556783 0.8655399 0.8994844 0.8997111 1.0917855 1.1115200 1.1252386 1.1777935 1.1826872 1.1923110 1.2025956 1.2356494 1.2397760 1.2460587 1.2746648 1.2877099 1.3305544 1.3792795 1.3801099 1.4015681 1.4558104 1.4785544 1.5532188 1.6551647 1.7109337 1.8527373 1.8936837 1.9027564 1.9388967 1.9629322 1.9994685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.531 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 0.96000 8321 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3841349 -3.3838181 -3.3811982 -3.3808844 -3.3765013 -3.3758712 -2.0033253 -2.0032375 -2.0032101 -2.0031411 -2.0031355 -2.0030525 -2.0023339 -2.0022644 -2.0022588 -2.0021423 -1.4575633 -0.4127684 -0.3935299 -0.3533464 -0.2464896 -0.1981292 0.2391443 0.2481243 0.3145905 0.3253327 0.3284519 0.3551223 0.3814206 0.4401403 0.4625681 0.4679486 0.4709590 0.4960889 0.5841642 0.6022457 0.6500823 0.6837672 0.7085950 0.8222584 0.8487038 0.8618669 0.8951801 0.9076406 1.0969877 1.1079732 1.1230784 1.1789961 1.1880333 1.1918838 1.1953205 1.2314146 1.2337778 1.2453034 1.2478658 1.2857885 1.3348954 1.3917519 1.3955400 1.4050130 1.4544657 1.4706837 1.5516868 1.6545309 1.7083910 1.8403522 1.8870907 1.9031878 1.9212829 1.9662578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.592 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 0.96000 8322 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843866 -3.3837935 -3.3812191 -3.3806315 -3.3765267 -3.3758476 -2.0033145 -2.0032365 -2.0032128 -2.0031486 -2.0031396 -2.0030485 -2.0023195 -2.0022646 -2.0022589 -2.0021402 -1.4578081 -0.4082588 -0.3960106 -0.3546536 -0.2467488 -0.1996453 0.2436122 0.2493331 0.3130857 0.3254073 0.3266164 0.3578330 0.3779906 0.4412620 0.4637985 0.4711928 0.4754376 0.4994363 0.5762678 0.5999343 0.6462069 0.6887722 0.7082027 0.8319329 0.8390746 0.8600662 0.9000492 0.9184592 1.0887215 1.1104860 1.1250437 1.1774879 1.1806454 1.1904922 1.1912831 1.2191633 1.2252440 1.2336719 1.2491370 1.2830274 1.3342446 1.3813281 1.4202185 1.4260351 1.4638037 1.4673503 1.5513573 1.6552983 1.7052982 1.8249849 1.8626161 1.8815226 1.9352336 1.9719721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 0.96000 8323 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846070 -3.3837707 -3.3812389 -3.3804113 -3.3765493 -3.3758266 -2.0033240 -2.0032320 -2.0032110 -2.0031520 -2.0031483 -2.0030393 -2.0023142 -2.0022734 -2.0022662 -2.0021412 -1.4580235 -0.4034655 -0.3982194 -0.3565660 -0.2468625 -0.2012475 0.2478369 0.2508534 0.3118012 0.3246326 0.3259612 0.3602179 0.3749141 0.4426513 0.4646864 0.4741690 0.4791272 0.5026475 0.5691118 0.5959401 0.6401367 0.6938212 0.7084417 0.8245025 0.8425239 0.8675276 0.9084376 0.9321773 1.0753714 1.1135631 1.1260839 1.1561288 1.1770570 1.1883795 1.1904694 1.2089101 1.2137759 1.2333119 1.2522571 1.2802166 1.3323429 1.3707297 1.4376461 1.4438761 1.4686677 1.4905874 1.5521975 1.6575379 1.7007436 1.8077525 1.8307858 1.8670820 1.9458971 1.9712832 1.9793733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 994.674 Mflops Seclr4(Backtransform (CPU)) : 0.110 79.040 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 0.96000 8324 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847944 -3.3837518 -3.3812554 -3.3802253 -3.3765678 -3.3758097 -2.0033314 -2.0032307 -2.0032043 -2.0031627 -2.0031607 -2.0030404 -2.0023187 -2.0022737 -2.0022685 -2.0021418 -1.4582056 -0.4002625 -0.3983335 -0.3590584 -0.2468845 -0.2027903 0.2512831 0.2528397 0.3108147 0.3226128 0.3268481 0.3622182 0.3722772 0.4444299 0.4651774 0.4767700 0.4816493 0.5056297 0.5636754 0.5904719 0.6331689 0.6989488 0.7092419 0.8094520 0.8524811 0.8811086 0.9182910 0.9483519 1.0622439 1.1071850 1.1203290 1.1375936 1.1743608 1.1861753 1.1878661 1.2033927 1.2072576 1.2325914 1.2551698 1.2782177 1.3304139 1.3617185 1.4433370 1.4522065 1.4903694 1.5230130 1.5540802 1.6606288 1.6937872 1.7906929 1.8018030 1.8505819 1.9454425 1.9558142 1.9759615 1.9966137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.78000 0.96000 8325 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849440 -3.3837369 -3.3812690 -3.3800780 -3.3765825 -3.3757960 -2.0033439 -2.0032334 -2.0031985 -2.0031742 -2.0031714 -2.0030767 -2.0023215 -2.0022883 -2.0022679 -2.0021515 -1.4583510 -0.4017224 -0.3933833 -0.3620540 -0.2468584 -0.2041416 0.2533624 0.2554872 0.3101819 0.3206117 0.3279773 0.3637806 0.3701493 0.4466166 0.4651598 0.4788897 0.4828643 0.5082483 0.5605586 0.5841086 0.6265244 0.7041434 0.7103798 0.7954205 0.8612525 0.8975735 0.9298188 0.9660922 1.0507368 1.0860758 1.1003464 1.1401321 1.1696591 1.1852766 1.1863599 1.2001494 1.2032128 1.2308695 1.2576027 1.2771843 1.3287443 1.3546762 1.4465886 1.4541821 1.5197053 1.5500121 1.5641601 1.6624464 1.6850656 1.7755087 1.7795913 1.8262413 1.9343421 1.9486486 1.9713344 1.9893403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1021.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 871.949 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.12000 0.80000 0.96000 8326 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850515 -3.3837258 -3.3812783 -3.3799702 -3.3765925 -3.3757859 -2.0033348 -2.0032240 -2.0031895 -2.0031723 -2.0031628 -2.0030648 -2.0022927 -2.0022807 -2.0022590 -2.0021368 -1.4584569 -0.4028396 -0.3885793 -0.3653691 -0.2468170 -0.2051895 0.2547593 0.2577605 0.3098977 0.3188225 0.3291048 0.3648858 0.3685920 0.4490749 0.4645518 0.4804727 0.4830384 0.5103392 0.5599945 0.5775319 0.6211247 0.7084054 0.7123426 0.7834824 0.8682566 0.9121982 0.9455471 0.9838908 1.0425935 1.0558449 1.0826385 1.1447184 1.1644891 1.1861333 1.1871074 1.1978613 1.2006512 1.2287749 1.2599710 1.2770552 1.3275021 1.3499228 1.4488423 1.4557743 1.5490041 1.5545638 1.5961923 1.6534044 1.6831176 1.7636592 1.7658192 1.7960195 1.9313391 1.9337987 1.9635728 1.9929522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.82000 0.96000 8327 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851168 -3.3837191 -3.3812843 -3.3799051 -3.3765992 -3.3757798 -2.0033341 -2.0032265 -2.0031922 -2.0031762 -2.0031648 -2.0030666 -2.0022916 -2.0022817 -2.0022596 -2.0021379 -1.4585212 -0.4035237 -0.3845242 -0.3685105 -0.2467833 -0.2058519 0.2556571 0.2591868 0.3098650 0.3175170 0.3299404 0.3655327 0.3676436 0.4513268 0.4635400 0.4814449 0.4827463 0.5116996 0.5617515 0.5714101 0.6176152 0.7100626 0.7156925 0.7749719 0.8728648 0.9207926 0.9676529 0.9985267 1.0250744 1.0405010 1.0647388 1.1481037 1.1601655 1.1871910 1.1890322 1.1951543 1.1991414 1.2269638 1.2614357 1.2771061 1.3267028 1.3470409 1.4500862 1.4569943 1.5559567 1.5762606 1.6252607 1.6342298 1.6878379 1.7560177 1.7584249 1.7671163 1.9198854 1.9350420 1.9541349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 917.425 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.919 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.16000 0.84000 0.96000 8328 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851391 -3.3837172 -3.3812862 -3.3798827 -3.3766007 -3.3757778 -2.0033228 -2.0032251 -2.0031880 -2.0031666 -2.0031600 -2.0030724 -2.0022934 -2.0022689 -2.0022550 -2.0021307 -1.4585428 -0.4037537 -0.3826781 -0.3700490 -0.2467706 -0.2060784 0.2559708 0.2596662 0.3098941 0.3170243 0.3302518 0.3657411 0.3673339 0.4523447 0.4629568 0.4817764 0.4825831 0.5121754 0.5643066 0.5673963 0.6163980 0.7104146 0.7173662 0.7717623 0.8744846 0.9234434 0.9909907 0.9986612 1.0047992 1.0462878 1.0511836 1.1495382 1.1583096 1.1877488 1.1919666 1.1923601 1.1985546 1.2262626 1.2618804 1.2769768 1.3263692 1.3461722 1.4505217 1.4574560 1.5564148 1.5936067 1.6183781 1.6389931 1.6909729 1.7522069 1.7543504 1.7561815 1.9149201 1.9391759 1.9479257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.084 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.66000 0.98000 8329 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3837519 -3.3836804 -3.3813417 -3.3812683 -3.3764435 -3.3759252 -2.0033107 -2.0032218 -2.0032162 -2.0031333 -2.0031247 -2.0030471 -2.0022700 -2.0022435 -2.0022389 -2.0021234 -1.4570220 -0.4206250 -0.3881957 -0.3522431 -0.2453692 -0.1959030 0.2302802 0.2467136 0.3178917 0.3264888 0.3319684 0.3491426 0.3890259 0.4380850 0.4587877 0.4611880 0.4618741 0.4893533 0.5941182 0.6062999 0.6518335 0.6745853 0.7076035 0.8109905 0.8638923 0.8663704 0.8935018 0.9104920 1.0864753 1.1051360 1.1352187 1.1729297 1.1782050 1.1907828 1.2082604 1.2364562 1.2396449 1.2572728 1.2893749 1.3010996 1.3243109 1.3573193 1.3702530 1.4089745 1.4623854 1.4895933 1.5549390 1.6563558 1.7126824 1.8631734 1.8682653 1.9144898 1.9646776 1.9647899 1.9932793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 735.956 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.352 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.68000 0.98000 8330 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3840135 -3.3836825 -3.3813353 -3.3810083 -3.3764727 -3.3758978 -2.0033264 -2.0032366 -2.0032082 -2.0031346 -2.0031320 -2.0030500 -2.0023105 -2.0022591 -2.0022438 -2.0021315 -1.4572756 -0.4167999 -0.3908010 -0.3529192 -0.2459283 -0.1968002 0.2349142 0.2472500 0.3161524 0.3254937 0.3303264 0.3520714 0.3851457 0.4388557 0.4603441 0.4645802 0.4667686 0.4927398 0.5882875 0.6054259 0.6503461 0.6786489 0.7076701 0.8175228 0.8568202 0.8622577 0.9003852 0.9034616 1.0948821 1.1089838 1.1254613 1.1744257 1.1861184 1.1910828 1.2018570 1.2363956 1.2406852 1.2454719 1.2709096 1.2888553 1.3265115 1.3818790 1.3869618 1.3989195 1.4580695 1.4794574 1.5533481 1.6554300 1.7104614 1.8518214 1.8931356 1.9009032 1.9334588 1.9661041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.993 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 646.940 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.796 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.70000 0.98000 8331 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842798 -3.3836570 -3.3813582 -3.3807419 -3.3764993 -3.3758733 -2.0033277 -2.0032357 -2.0032195 -2.0031412 -2.0031354 -2.0030528 -2.0023216 -2.0022599 -2.0022543 -2.0021364 -1.4575091 -0.4125317 -0.3932791 -0.3541914 -0.2462386 -0.1980121 0.2398973 0.2481279 0.3144927 0.3246975 0.3286085 0.3548122 0.3815104 0.4396365 0.4614879 0.4679150 0.4715944 0.4961078 0.5801579 0.6041426 0.6459521 0.6842365 0.7066016 0.8275916 0.8481330 0.8581408 0.9058047 0.9101952 1.1007020 1.1064826 1.1219319 1.1740423 1.1892736 1.1912121 1.1919410 1.2311064 1.2337730 1.2448134 1.2460056 1.2853339 1.3249251 1.3863447 1.4089677 1.4123757 1.4621511 1.4722937 1.5530950 1.6558710 1.7076827 1.8367784 1.8822531 1.8892793 1.9281155 1.9723879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.72000 0.98000 8332 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845165 -3.3836327 -3.3813800 -3.3805038 -3.3765234 -3.3758506 -2.0033257 -2.0032317 -2.0032155 -2.0031479 -2.0031357 -2.0030374 -2.0023152 -2.0022665 -2.0022429 -2.0021400 -1.4577182 -0.4079011 -0.3955517 -0.3560654 -0.2463694 -0.1994017 0.2449843 0.2493161 0.3130371 0.3241664 0.3267595 0.3572837 0.3782052 0.4406598 0.4623516 0.4710574 0.4757030 0.4994192 0.5724322 0.6008945 0.6392648 0.6904112 0.7059190 0.8325848 0.8387580 0.8642011 0.9128584 0.9229777 1.0910987 1.1119386 1.1217819 1.1700793 1.1755584 1.1879007 1.1938249 1.2190048 1.2226567 1.2355749 1.2497750 1.2820193 1.3227380 1.3738494 1.4317315 1.4382777 1.4696645 1.4776076 1.5542886 1.6578182 1.7037129 1.8189172 1.8508731 1.8742975 1.9444700 1.9783314 1.9944881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.221 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.74000 0.98000 8333 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847211 -3.3836120 -3.3813983 -3.3803007 -3.3765439 -3.3758316 -2.0033296 -2.0032304 -2.0032116 -2.0031565 -2.0031492 -2.0030378 -2.0023167 -2.0022755 -2.0022653 -2.0021401 -1.4578990 -0.4030122 -0.3975477 -0.3585234 -0.2463825 -0.2008266 0.2498304 0.2507614 0.3118742 0.3239108 0.3247911 0.3594259 0.3753011 0.4420807 0.4628417 0.4738755 0.4787198 0.5025841 0.5661921 0.5958368 0.6314978 0.6968399 0.7058850 0.8161742 0.8495558 0.8766690 0.9215888 0.9385291 1.0785831 1.1139838 1.1205410 1.1456007 1.1746345 1.1861337 1.1923113 1.2098022 1.2115765 1.2344628 1.2532620 1.2793633 1.3208071 1.3627993 1.4436176 1.4533807 1.4828547 1.5050763 1.5563767 1.6609591 1.6978514 1.8000295 1.8187858 1.8607470 1.9547650 1.9671291 1.9815782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.76000 0.98000 8334 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848904 -3.3835952 -3.3814135 -3.3801335 -3.3765608 -3.3758163 -2.0033378 -2.0032340 -2.0032070 -2.0031737 -2.0031594 -2.0030397 -2.0023189 -2.0022782 -2.0022685 -2.0021417 -1.4580481 -0.3992598 -0.3979446 -0.3615079 -0.2463304 -0.2021509 0.2521262 0.2543097 0.3110699 0.3227118 0.3239809 0.3611823 0.3728843 0.4439859 0.4628047 0.4762684 0.4804433 0.5054853 0.5621332 0.5895364 0.6238621 0.7032213 0.7066387 0.8003269 0.8592180 0.8937374 0.9310878 0.9561823 1.0667102 1.1026301 1.1086061 1.1341468 1.1749922 1.1855068 1.1882005 1.2035678 1.2052778 1.2329073 1.2564477 1.2778805 1.3192097 1.3538434 1.4496272 1.4558137 1.5105063 1.5377598 1.5602752 1.6649843 1.6886095 1.7830323 1.7920998 1.8410201 1.9474460 1.9557405 1.9791354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.875 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.78000 0.98000 8335 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850194 -3.3835822 -3.3814258 -3.3800063 -3.3765731 -3.3758044 -2.0033433 -2.0032368 -2.0032034 -2.0031724 -2.0031656 -2.0030696 -2.0023083 -2.0022888 -2.0022601 -2.0021392 -1.4581625 -0.4005233 -0.3930086 -0.3648884 -0.2462554 -0.2032562 0.2534864 0.2578625 0.3106455 0.3207750 0.3242050 0.3625153 0.3710162 0.4463695 0.4620740 0.4781338 0.4810058 0.5079516 0.5606199 0.5826851 0.6173073 0.7057758 0.7117347 0.7858001 0.8672446 0.9124332 0.9421689 0.9749182 1.0567094 1.0747094 1.0914537 1.1376718 1.1744684 1.1846150 1.1865045 1.1996181 1.2010244 1.2307238 1.2590852 1.2772313 1.3179297 1.3472536 1.4529698 1.4569445 1.5398666 1.5566884 1.5794387 1.6644447 1.6803900 1.7691466 1.7729510 1.8136807 1.9395850 1.9435586 1.9726764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.155 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.80000 0.98000 8336 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851060 -3.3835733 -3.3814331 -3.3799196 -3.3765810 -3.3757962 -2.0033385 -2.0032280 -2.0031949 -2.0031642 -2.0031608 -2.0030654 -2.0023001 -2.0022853 -2.0022521 -2.0021338 -1.4582401 -0.4014014 -0.3884631 -0.3683543 -0.2461881 -0.2040470 0.2545326 0.2603677 0.3105439 0.3191631 0.3244982 0.3634071 0.3697455 0.4490423 0.4606191 0.4794312 0.4808872 0.5097822 0.5616304 0.5759438 0.6125295 0.7062214 0.7187918 0.7735797 0.8731114 0.9268473 0.9588321 0.9930294 1.0431941 1.0500982 1.0743003 1.1414269 1.1718861 1.1856076 1.1876726 1.1970896 1.1975864 1.2286277 1.2613638 1.2774474 1.3170554 1.3430081 1.4549324 1.4582051 1.5601167 1.5678910 1.6114242 1.6484741 1.6834171 1.7596226 1.7613560 1.7837755 1.9282860 1.9404135 1.9637749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.82000 0.98000 8337 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851497 -3.3835688 -3.3814367 -3.3798753 -3.3765850 -3.3757921 -2.0033250 -2.0032222 -2.0031917 -2.0031610 -2.0031583 -2.0030621 -2.0022832 -2.0022766 -2.0022522 -2.0021294 -1.4582792 -0.4018466 -0.3852507 -0.3710184 -0.2461494 -0.2044589 0.2551048 0.2616581 0.3105962 0.3182059 0.3246995 0.3638516 0.3691093 0.4512906 0.4589982 0.4800959 0.4806615 0.5107637 0.5647424 0.5699490 0.6100115 0.7063993 0.7240483 0.7657470 0.8762465 0.9331966 0.9830713 1.0062367 1.0126046 1.0490723 1.0587661 1.1435824 1.1695740 1.1887151 1.1891617 1.1931757 1.1963909 1.2273393 1.2625848 1.2779090 1.3165966 1.3408848 1.4558340 1.4590433 1.5614502 1.5920036 1.6284031 1.6349136 1.6877118 1.7549606 1.7558771 1.7610731 1.9189928 1.9456770 1.9545576 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1230.821 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.937 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.815 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.64000 1.00000 8338 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3836151 -3.3835393 -3.3814854 -3.3814072 -3.3764128 -3.3759548 -2.0033265 -2.0032393 -2.0032250 -2.0031399 -2.0031186 -2.0030311 -2.0022746 -2.0022501 -2.0022393 -2.0021154 -1.4567709 -0.4240270 -0.3856303 -0.3518750 -0.2445909 -0.1954252 0.2259270 0.2465323 0.3196652 0.3277261 0.3335495 0.3461714 0.3930510 0.4373204 0.4567883 0.4573953 0.4578524 0.4860438 0.5957925 0.6084674 0.6525767 0.6721774 0.7058412 0.8076666 0.8685091 0.8719172 0.8884175 0.9232654 1.0790437 1.0978444 1.1448720 1.1671915 1.1718751 1.1882587 1.2123763 1.2309889 1.2432364 1.2687866 1.2908466 1.3203226 1.3215566 1.3410218 1.3611353 1.4183785 1.4716873 1.5021801 1.5569055 1.6577484 1.7138360 1.8391358 1.8728867 1.9237881 1.9581548 1.9764217 1.9924609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.706 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.432 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.663 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.66000 1.00000 8339 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3838852 -3.3835420 -3.3814782 -3.3811380 -3.3764429 -3.3759256 -2.0033107 -2.0032219 -2.0032159 -2.0031332 -2.0031171 -2.0030247 -2.0022972 -2.0022588 -2.0022423 -2.0021236 -1.4570040 -0.4205379 -0.3881217 -0.3525156 -0.2452779 -0.1958835 0.2304969 0.2466930 0.3178102 0.3263495 0.3320715 0.3490588 0.3890192 0.4377951 0.4580572 0.4612100 0.4626444 0.4893423 0.5912588 0.6083081 0.6507620 0.6746998 0.7061329 0.8136261 0.8611215 0.8682009 0.8941787 0.9134889 1.0875146 1.1045259 1.1352538 1.1686218 1.1820087 1.1894214 1.2072504 1.2371201 1.2399270 1.2563598 1.2841865 1.3026531 1.3197868 1.3612534 1.3773035 1.4067320 1.4651194 1.4899755 1.5553441 1.6567433 1.7125456 1.8631514 1.8683467 1.9098426 1.9570184 1.9681212 1.9944865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.176 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.68000 1.00000 8340 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841656 -3.3835156 -3.3815018 -3.3808585 -3.3764708 -3.3758994 -2.0033292 -2.0032350 -2.0032084 -2.0031344 -2.0031302 -2.0030488 -2.0023112 -2.0022579 -2.0022448 -2.0021316 -1.4572216 -0.4165585 -0.3905460 -0.3537466 -0.2456737 -0.1967295 0.2356671 0.2472098 0.3159932 0.3249530 0.3305212 0.3518046 0.3851964 0.4381984 0.4591292 0.4645949 0.4677940 0.4926647 0.5833268 0.6081396 0.6460612 0.6798139 0.7045253 0.8239260 0.8555094 0.8606856 0.9027575 0.9128927 1.0961341 1.1086664 1.1257269 1.1682640 1.1881087 1.1902578 1.1989522 1.2372498 1.2418269 1.2424536 1.2638234 1.2904694 1.3169648 1.3905248 1.3933971 1.4021878 1.4657362 1.4804574 1.5553577 1.6567528 1.7102730 1.8494915 1.8901849 1.8929509 1.9250049 1.9738816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1714.004 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1009.801 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.117 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.70000 1.00000 8341 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844182 -3.3834902 -3.3815245 -3.3806050 -3.3764959 -3.3758761 -2.0033196 -2.0032296 -2.0032201 -2.0031437 -2.0031410 -2.0030364 -2.0022893 -2.0022572 -2.0022455 -2.0021278 -1.4574197 -0.4121595 -0.3928220 -0.3555751 -0.2458522 -0.1978392 0.2412410 0.2480745 0.3143645 0.3236061 0.3288068 0.3543374 0.3816738 0.4388112 0.4600048 0.4678523 0.4723061 0.4959833 0.5753251 0.6057606 0.6389322 0.6863057 0.7029977 0.8358242 0.8417593 0.8629325 0.9143891 0.9184023 1.1044464 1.1044722 1.1213252 1.1679044 1.1846221 1.1863565 1.1952328 1.2271086 1.2325339 1.2443092 1.2469979 1.2849423 1.3144605 1.3786129 1.4201812 1.4299299 1.4733437 1.4744840 1.5568014 1.6582540 1.7068916 1.8314748 1.8706531 1.8798174 1.9320949 1.9805732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.077 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.72000 1.00000 8342 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846396 -3.3834679 -3.3815444 -3.3803849 -3.3765185 -3.3758550 -2.0033290 -2.0032295 -2.0032190 -2.0031536 -2.0031383 -2.0030364 -2.0022885 -2.0022697 -2.0022523 -2.0021326 -1.4575944 -0.4074299 -0.3948761 -0.3579880 -0.2458816 -0.1990762 0.2469416 0.2492191 0.3130201 0.3223577 0.3269202 0.3565946 0.3785203 0.4397975 0.4605518 0.4708588 0.4758095 0.4992344 0.5685004 0.6012300 0.6304953 0.6934995 0.7020852 0.8251006 0.8475302 0.8730516 0.9263191 0.9290115 1.0938280 1.1117910 1.1189849 1.1594515 1.1705437 1.1848605 1.1967166 1.2142870 1.2205643 1.2389133 1.2511476 1.2812539 1.3125103 1.3656445 1.4415967 1.4522429 1.4784172 1.4914598 1.5594688 1.6610146 1.7020502 1.8113788 1.8374017 1.8679023 1.9491670 1.9830396 1.9861559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.74000 1.00000 8343 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848282 -3.3834493 -3.3815616 -3.3801990 -3.3765375 -3.3758382 -2.0033404 -2.0032365 -2.0032189 -2.0031761 -2.0031521 -2.0030387 -2.0022934 -2.0022774 -2.0022537 -2.0021354 -1.4577423 -0.4024823 -0.3966443 -0.3609422 -0.2458223 -0.2003052 0.2505228 0.2524228 0.3120364 0.3212549 0.3248997 0.3585209 0.3758255 0.4412806 0.4606039 0.4734869 0.4780634 0.5023160 0.5636404 0.5951115 0.6219555 0.7012793 0.7016401 0.8083019 0.8581261 0.8888500 0.9349586 0.9461443 1.0822843 1.1118299 1.1140268 1.1357142 1.1708621 1.1842770 1.1952847 1.2045699 1.2108293 1.2371037 1.2547035 1.2789875 1.3109989 1.3546346 1.4526202 1.4575312 1.5016888 1.5206483 1.5632124 1.6650822 1.6940939 1.7921730 1.8074652 1.8523383 1.9566631 1.9614646 1.9854109 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.262 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.76000 1.00000 8344 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849765 -3.3834343 -3.3815751 -3.3800518 -3.3765522 -3.3758242 -2.0033413 -2.0032349 -2.0032129 -2.0031820 -2.0031690 -2.0030545 -2.0023046 -2.0022996 -2.0022543 -2.0021414 -1.4578606 -0.3980740 -0.3974719 -0.3643409 -0.2457243 -0.2014022 0.2518277 0.2572937 0.3114550 0.3203517 0.3228689 0.3600690 0.3736552 0.4433249 0.4599573 0.4756388 0.4790932 0.5050819 0.5612415 0.5881248 0.6142963 0.7014440 0.7097520 0.7921739 0.8671357 0.9085773 0.9438132 0.9649889 1.0716320 1.0928673 1.0994076 1.1310081 1.1727936 1.1853925 1.1914245 1.1981580 1.2043385 1.2350312 1.2581425 1.2780908 1.3097728 1.3460327 1.4580676 1.4581518 1.5307801 1.5515184 1.5704258 1.6701453 1.6826439 1.7754915 1.7842349 1.8293532 1.9483853 1.9505559 1.9805247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1248.717 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.78000 1.00000 8345 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850850 -3.3834235 -3.3815850 -3.3799443 -3.3765615 -3.3758142 -2.0033426 -2.0032305 -2.0032020 -2.0031627 -2.0031562 -2.0030652 -2.0022803 -2.0022802 -2.0022403 -2.0021264 -1.4579468 -0.3991240 -0.3926547 -0.3679739 -0.2456264 -0.2022640 0.2529479 0.2611491 0.3112485 0.3196783 0.3210307 0.3611995 0.3720687 0.4459046 0.4584550 0.4772358 0.4792497 0.5073247 0.5614164 0.5809492 0.6082581 0.7013539 0.7188653 0.7772997 0.8741442 0.9287895 0.9543951 0.9844089 1.0616860 1.0624811 1.0839720 1.1342990 1.1769016 1.1868610 1.1871667 1.1942272 1.1992477 1.2329407 1.2609027 1.2780397 1.3087913 1.3401888 1.4585602 1.4615721 1.5592656 1.5644173 1.5953694 1.6625653 1.6798559 1.7633722 1.7686017 1.8008791 1.9365395 1.9446823 1.9725929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.80000 1.00000 8346 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851500 -3.3834163 -3.3815909 -3.3798793 -3.3765679 -3.3758080 -2.0033392 -2.0032278 -2.0031975 -2.0031625 -2.0031573 -2.0030608 -2.0022792 -2.0022774 -2.0022381 -2.0021267 -1.4579992 -0.3997658 -0.3885977 -0.3713074 -0.2455566 -0.2028123 0.2537079 0.2636358 0.3112921 0.3192626 0.3196743 0.3618890 0.3711013 0.4488065 0.4561902 0.4782228 0.4790645 0.5088068 0.5639314 0.5741890 0.6043898 0.7013111 0.7278273 0.7647886 0.8786614 0.9415532 0.9728984 1.0022253 1.0301049 1.0547204 1.0699933 1.1368438 1.1799965 1.1849274 1.1885001 1.1923020 1.1944242 1.2312597 1.2629552 1.2786458 1.3082402 1.3365901 1.4591416 1.4633964 1.5676271 1.5852750 1.6236810 1.6428648 1.6853893 1.7558029 1.7598122 1.7741092 1.9241497 1.9476150 1.9633598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.18000 0.82000 1.00000 8347 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851720 -3.3834141 -3.3815938 -3.3798578 -3.3765699 -3.3758060 -2.0033462 -2.0032385 -2.0031987 -2.0031698 -2.0031547 -2.0030681 -2.0023074 -2.0022808 -2.0022402 -2.0021311 -1.4580168 -0.3999816 -0.3867700 -0.3728922 -0.2455315 -0.2030006 0.2539769 0.2644940 0.3113536 0.3191234 0.3191570 0.3621194 0.3707765 0.4507808 0.4544162 0.4785481 0.4789632 0.5093250 0.5681164 0.5685860 0.6030539 0.7012973 0.7326727 0.7587417 0.8802292 0.9449219 0.9980309 1.0015087 1.0112938 1.0496955 1.0644454 1.1377125 1.1798468 1.1869606 1.1890945 1.1908392 1.1916328 1.2306090 1.2635746 1.2786975 1.3079899 1.3352705 1.4593865 1.4638525 1.5684894 1.6010022 1.6288302 1.6364887 1.6878130 1.7530184 1.7568305 1.7617384 1.9194629 1.9531708 1.9555937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 791.870 Mflops Seclr4(Backtransform (CPU)) : 0.020 459.748 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.68000 8348 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849970 -3.3849970 -3.3799916 -3.3799916 -3.3767336 -3.3756602 -2.0032647 -2.0032647 -2.0032613 -2.0031575 -2.0031275 -2.0031275 -2.0023261 -2.0022867 -2.0022713 -2.0021998 -1.4607808 -0.4168117 -0.3577181 -0.3577181 -0.2732695 -0.2079542 0.2268348 0.2813469 0.3049420 0.3049420 0.3516799 0.3844103 0.3844103 0.4504324 0.4767962 0.4969119 0.5283460 0.5283460 0.5407229 0.5773668 0.6402248 0.7078819 0.7078819 0.7989600 0.8894248 0.9263060 0.9766481 0.9835115 0.9835115 0.9905866 1.0309853 1.0620403 1.0620403 1.1686610 1.1831778 1.1921950 1.1921950 1.2552968 1.2681689 1.2681689 1.3323174 1.3953049 1.5139412 1.5139412 1.5544448 1.5936874 1.5941803 1.6317685 1.6317685 1.7491070 1.7534849 1.7934576 1.7934576 1.8592318 1.8793508 1.8793508 1.9532802 1.9673894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.70000 8349 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849922 -3.3849918 -3.3799962 -3.3799960 -3.3767324 -3.3756612 -2.0032663 -2.0032656 -2.0032009 -2.0031349 -2.0031260 -2.0031219 -2.0022828 -2.0022630 -2.0022537 -2.0021839 -1.4607612 -0.4170857 -0.3581614 -0.3576893 -0.2711548 -0.2094862 0.2282388 0.2804178 0.3047822 0.3049354 0.3518313 0.3840123 0.3844332 0.4503028 0.4784457 0.4967910 0.5272447 0.5278837 0.5423107 0.5732335 0.6412442 0.7066755 0.7072140 0.7997286 0.8912992 0.9263751 0.9702309 0.9850397 0.9902916 0.9925383 1.0294506 1.0598398 1.0616043 1.1691403 1.1832745 1.1927939 1.1931023 1.2565732 1.2690200 1.2691489 1.3304731 1.3998238 1.5139323 1.5159015 1.5557297 1.5913688 1.5952058 1.6340331 1.6371340 1.7494167 1.7591431 1.7872819 1.7876427 1.8560535 1.8736182 1.8742048 1.9525733 1.9629139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.481 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.865 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.72000 8350 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849771 -3.3849766 -3.3800116 -3.3800104 -3.3767289 -3.3756641 -2.0032546 -2.0032515 -2.0031903 -2.0031384 -2.0031252 -2.0031158 -2.0022611 -2.0022504 -2.0022393 -2.0021730 -1.4607037 -0.4170667 -0.3594605 -0.3576060 -0.2686370 -0.2108281 0.2299627 0.2790130 0.3047169 0.3053370 0.3522724 0.3824350 0.3841105 0.4503793 0.4802431 0.4963787 0.5242219 0.5257567 0.5459493 0.5696744 0.6429654 0.7044051 0.7065744 0.8022022 0.8956985 0.9215986 0.9606630 0.9801188 0.9972148 0.9998310 1.0309785 1.0598994 1.0659188 1.1702038 1.1829835 1.1930903 1.1940117 1.2572258 1.2692741 1.2702696 1.3299622 1.4043435 1.5067486 1.5125500 1.5567094 1.5885768 1.5996275 1.6351217 1.6478001 1.7471385 1.7658221 1.7833399 1.7859863 1.8542371 1.8680697 1.8703270 1.9570773 1.9619786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2089.096 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.513 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.72000 8351 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849988 -3.3849739 -3.3800127 -3.3799889 -3.3767310 -3.3756620 -2.0032676 -2.0032465 -2.0031912 -2.0031208 -2.0031164 -2.0031061 -2.0022676 -2.0022442 -2.0022370 -2.0021681 -1.4607415 -0.4173354 -0.3583275 -0.3579300 -0.2690669 -0.2110128 0.2296036 0.2795001 0.3046783 0.3049088 0.3519801 0.3836230 0.3844243 0.4501939 0.4801479 0.4966583 0.5257952 0.5280262 0.5435795 0.5692310 0.6422801 0.7051907 0.7068716 0.8004705 0.8932264 0.9263048 0.9675449 0.9851278 0.9893901 0.9994672 1.0277843 1.0583983 1.0611739 1.1696464 1.1834673 1.1934434 1.1938828 1.2579060 1.2689684 1.2710028 1.3285999 1.4046706 1.5088859 1.5240887 1.5563106 1.5871933 1.5961957 1.6359046 1.6428350 1.7507739 1.7625620 1.7801034 1.7854719 1.8535279 1.8660936 1.8716103 1.9516445 1.9585802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.74000 8352 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849555 -3.3849517 -3.3800388 -3.3800345 -3.3767237 -3.3756695 -2.0032779 -2.0032634 -2.0031993 -2.0031513 -2.0031290 -2.0030908 -2.0023051 -2.0022615 -2.0022472 -2.0021757 -1.4606092 -0.4167521 -0.3615425 -0.3574687 -0.2658444 -0.2119148 0.2319530 0.2771623 0.3047540 0.3061246 0.3529854 0.3797253 0.3834301 0.4505929 0.4820794 0.4956785 0.5205118 0.5223777 0.5503661 0.5665839 0.6454189 0.7012787 0.7060185 0.8060787 0.9010882 0.9154252 0.9503992 0.9699154 1.0006485 1.0098801 1.0366198 1.0631942 1.0737177 1.1713504 1.1818396 1.1929776 1.1950750 1.2571309 1.2687328 1.2705882 1.3308957 1.4087313 1.4965412 1.5051986 1.5533431 1.5846280 1.6076146 1.6343701 1.6614013 1.7373002 1.7776699 1.7813497 1.7911830 1.8540894 1.8637255 1.8671348 1.9619862 1.9673915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.170 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.74000 8353 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849960 -3.3849474 -3.3800398 -3.3799922 -3.3767285 -3.3756651 -2.0032679 -2.0032590 -2.0031907 -2.0031425 -2.0031327 -2.0031037 -2.0022868 -2.0022689 -2.0022398 -2.0021808 -1.4606841 -0.4172901 -0.3595186 -0.3579396 -0.2666110 -0.2123219 0.2312737 0.2781075 0.3046434 0.3053155 0.3524101 0.3820550 0.3840566 0.4502920 0.4819668 0.4962443 0.5227749 0.5263041 0.5467008 0.5658515 0.6440462 0.7026278 0.7065790 0.8028611 0.8977036 0.9214084 0.9594902 0.9803770 0.9930179 1.0077547 1.0288275 1.0588621 1.0662887 1.1705631 1.1832515 1.1934621 1.1941907 1.2583738 1.2685087 1.2718732 1.3281928 1.4093912 1.4993594 1.5252285 1.5561260 1.5832769 1.5986078 1.6367564 1.6533683 1.7490370 1.7649820 1.7765665 1.7887214 1.8520382 1.8592341 1.8697362 1.9555899 1.9575190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.76000 8354 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849232 -3.3849153 -3.3800753 -3.3800674 -3.3767158 -3.3756763 -2.0032796 -2.0032600 -2.0031847 -2.0031677 -2.0031139 -2.0030867 -2.0023069 -2.0022606 -2.0022472 -2.0021732 -1.4604792 -0.4161425 -0.3643108 -0.3572801 -0.2629231 -0.2126795 0.2341592 0.2749468 0.3049045 0.3072577 0.3539868 0.3759851 0.3824100 0.4508538 0.4837336 0.4947121 0.5165668 0.5184160 0.5551129 0.5638446 0.6485030 0.6976683 0.7056012 0.8110068 0.8995829 0.9164253 0.9399714 0.9578357 0.9998298 1.0204081 1.0458986 1.0705975 1.0835689 1.1733613 1.1802072 1.1929126 1.1958631 1.2570736 1.2675916 1.2716318 1.3331707 1.4128178 1.4854306 1.4954169 1.5466079 1.5793231 1.6175469 1.6302161 1.6770538 1.7252067 1.7824921 1.7944803 1.7980186 1.8572547 1.8618966 1.8659531 1.9664897 1.9788323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.76000 8355 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849848 -3.3849122 -3.3800769 -3.3800053 -3.3767228 -3.3756704 -2.0032680 -2.0032591 -2.0031781 -2.0031518 -2.0031362 -2.0031031 -2.0022816 -2.0022688 -2.0022458 -2.0021764 -1.4605897 -0.4169472 -0.3615706 -0.3578120 -0.2639149 -0.2133446 0.2332025 0.2762808 0.3046957 0.3061244 0.3531257 0.3793554 0.3833509 0.4505332 0.4837764 0.4955542 0.5191242 0.5231474 0.5507551 0.5629794 0.6465651 0.6992725 0.7063104 0.8066171 0.9031916 0.9151666 0.9493897 0.9698654 0.9994180 1.0135457 1.0347283 1.0625946 1.0751357 1.1719584 1.1824574 1.1930630 1.1949326 1.2583235 1.2676024 1.2722610 1.3293028 1.4138838 1.4882837 1.5198760 1.5521933 1.5792153 1.6042679 1.6359464 1.6668907 1.7381605 1.7712964 1.7809366 1.7955689 1.8521540 1.8551931 1.8684947 1.9580162 1.9648474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.240 1410.870 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 898.747 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.76000 8356 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850054 -3.3849100 -3.3800785 -3.3799835 -3.3767252 -3.3756682 -2.0032717 -2.0032648 -2.0031799 -2.0031478 -2.0031350 -2.0031095 -2.0022936 -2.0022674 -2.0022398 -2.0021792 -1.4606267 -0.4172172 -0.3600606 -0.3585671 -0.2642614 -0.2135681 0.2328841 0.2767602 0.3046902 0.3056541 0.3528348 0.3805652 0.3836095 0.4504161 0.4837510 0.4958366 0.5198654 0.5254622 0.5487037 0.5627090 0.6458367 0.6995121 0.7069911 0.8050524 0.9023976 0.9165056 0.9532513 0.9838990 0.9867596 1.0170038 1.0273053 1.0600082 1.0722352 1.1715451 1.1833653 1.1938291 1.1938589 1.2590205 1.2672638 1.2728440 1.3279560 1.4142568 1.4880629 1.5347711 1.5533255 1.5771046 1.5973397 1.6381519 1.6629835 1.7534030 1.7560529 1.7769403 1.7951583 1.8512153 1.8515852 1.8706982 1.9552635 1.9594991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 909.092 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.78000 8357 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848818 -3.3848707 -3.3801229 -3.3801109 -3.3767060 -3.3756854 -2.0032979 -2.0032660 -2.0031995 -2.0031819 -2.0031456 -2.0030935 -2.0023105 -2.0022843 -2.0022636 -2.0021674 -1.4603157 -0.4152421 -0.3676622 -0.3570431 -0.2600239 -0.2130601 0.2365022 0.2724451 0.3051676 0.3086726 0.3552563 0.3713431 0.3810494 0.4510433 0.4848106 0.4934589 0.5125184 0.5146539 0.5599956 0.5614236 0.6519557 0.6940427 0.7053419 0.8165815 0.8910228 0.9219721 0.9296117 0.9486439 0.9954457 1.0314278 1.0574435 1.0809114 1.0947357 1.1755432 1.1775263 1.1929913 1.1961687 1.2561299 1.2656717 1.2719008 1.3365586 1.4164411 1.4741483 1.4842209 1.5374956 1.5731020 1.6213203 1.6273875 1.6927367 1.7146754 1.7876133 1.8017545 1.8153924 1.8615634 1.8659422 1.8670222 1.9721221 1.9922169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.304 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.78000 8358 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849631 -3.3848668 -3.3801238 -3.3800293 -3.3767139 -3.3756774 -2.0032857 -2.0032649 -2.0031970 -2.0031686 -2.0031380 -2.0031046 -2.0023109 -2.0022754 -2.0022537 -2.0021673 -1.4604598 -0.4163081 -0.3643173 -0.3576240 -0.2611254 -0.2140118 0.2353377 0.2740992 0.3048560 0.3072787 0.3541154 0.3756171 0.3823028 0.4508211 0.4853150 0.4945807 0.5152270 0.5193711 0.5551998 0.5605301 0.6497185 0.6954686 0.7061289 0.8113759 0.9007824 0.9168220 0.9392347 0.9575217 1.0012425 1.0199764 1.0447394 1.0700780 1.0860460 1.1738471 1.1809945 1.1929096 1.1955758 1.2577088 1.2658833 1.2726295 1.3317702 1.4179842 1.4767038 1.5108778 1.5443431 1.5740839 1.6121451 1.6324386 1.6817713 1.7260536 1.7744137 1.7962375 1.8020089 1.8523784 1.8581283 1.8687052 1.9618111 1.9761967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.78000 8359 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850061 -3.3848626 -3.3801278 -3.3799850 -3.3767182 -3.3756734 -2.0032702 -2.0032638 -2.0031911 -2.0031535 -2.0031400 -2.0031092 -2.0022878 -2.0022754 -2.0022596 -2.0021637 -1.4605325 -0.4168462 -0.3617982 -0.3587128 -0.2617147 -0.2144953 0.2347513 0.2750116 0.3047933 0.3064090 0.3535332 0.3779517 0.3828329 0.4506883 0.4854377 0.4951492 0.5163796 0.5230361 0.5517555 0.5601256 0.6483453 0.6956935 0.7074092 0.8084856 0.9069436 0.9115516 0.9435644 0.9746932 0.9937405 1.0203409 1.0321704 1.0639146 1.0821054 1.1729329 1.1829456 1.1933342 1.1943921 1.2589986 1.2655136 1.2733799 1.3292060 1.4187624 1.4761245 1.5355491 1.5476064 1.5722414 1.5988677 1.6379626 1.6750253 1.7419431 1.7592482 1.7858762 1.8013434 1.8471252 1.8538318 1.8718941 1.9559847 1.9671776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.80000 8360 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848315 -3.3848165 -3.3801790 -3.3801632 -3.3766941 -3.3756962 -2.0033050 -2.0032669 -2.0031961 -2.0031842 -2.0031447 -2.0030938 -2.0023134 -2.0022847 -2.0022670 -2.0021670 -1.4601211 -0.4140582 -0.3714907 -0.3567608 -0.2572905 -0.2129996 0.2388965 0.2697372 0.3055527 0.3103115 0.3567973 0.3659620 0.3793765 0.4510597 0.4848087 0.4919470 0.5084336 0.5118680 0.5594247 0.5649223 0.6553244 0.6909743 0.7052749 0.8224103 0.8814263 0.9172391 0.9195746 0.9523140 0.9886782 1.0434834 1.0699312 1.0932202 1.1067398 1.1739874 1.1781269 1.1932491 1.1965839 1.2547492 1.2637480 1.2727887 1.3408198 1.4192943 1.4632803 1.4726033 1.5270201 1.5665031 1.6073631 1.6359558 1.7077696 1.7087410 1.7969964 1.8027957 1.8381000 1.8655285 1.8683861 1.8806101 1.9794904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.80000 8361 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849320 -3.3848128 -3.3801810 -3.3800624 -3.3767042 -3.3756865 -2.0032969 -2.0032699 -2.0032028 -2.0031769 -2.0031426 -2.0030955 -2.0023156 -2.0022830 -2.0022634 -2.0021638 -1.4602963 -0.4153772 -0.3676504 -0.3573846 -0.2583938 -0.2142582 0.2376037 0.2716369 0.3051300 0.3087109 0.3553761 0.3709819 0.3809241 0.4510404 0.4861319 0.4933400 0.5113304 0.5157748 0.5578573 0.5603985 0.6532170 0.6916919 0.7060735 0.8167243 0.8919900 0.9195389 0.9328113 0.9474078 0.9974345 1.0296877 1.0565861 1.0803711 1.0982381 1.1759287 1.1782561 1.1926372 1.1962918 1.2566743 1.2642847 1.2727063 1.3353565 1.4214708 1.4652841 1.4999401 1.5342639 1.5679101 1.6155061 1.6295313 1.6961423 1.7168326 1.7800888 1.8025945 1.8181217 1.8550798 1.8673064 1.8705901 1.9675540 1.9893627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.80000 8362 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3848058 -3.3801862 -3.3799966 -3.3767106 -3.3756804 -2.0032796 -2.0032665 -2.0032078 -2.0031670 -2.0031420 -2.0031102 -2.0022912 -2.0022832 -2.0022660 -2.0021636 -1.4604027 -0.4161789 -0.3644325 -0.3585901 -0.2591166 -0.2150318 0.2368208 0.2729221 0.3049762 0.3075205 0.3545090 0.3742930 0.3817415 0.4510082 0.4867115 0.4941915 0.5126533 0.5198275 0.5552184 0.5582097 0.6514040 0.6916128 0.7078035 0.8127563 0.8994992 0.9180157 0.9342958 0.9625816 1.0014303 1.0191449 1.0428966 1.0710658 1.0940333 1.1749580 1.1815787 1.1926116 1.1949541 1.2585610 1.2635061 1.2734581 1.3318193 1.4226923 1.4642813 1.5288844 1.5383882 1.5680214 1.6043594 1.6356491 1.6880388 1.7298309 1.7632114 1.8007713 1.8046817 1.8486357 1.8593466 1.8741777 1.9592629 1.9778382 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.442 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.80000 8363 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850188 -3.3848037 -3.3801876 -3.3799744 -3.3767128 -3.3756785 -2.0032794 -2.0032705 -2.0031835 -2.0031545 -2.0031475 -2.0031001 -2.0022864 -2.0022738 -2.0022409 -2.0021569 -1.4604384 -0.4164479 -0.3627207 -0.3596158 -0.2593686 -0.2152925 0.2365570 0.2733786 0.3049715 0.3070483 0.3542167 0.3754790 0.3819624 0.4509926 0.4868627 0.4944884 0.5130846 0.5215600 0.5536249 0.5578391 0.6507267 0.6914720 0.7086141 0.8113549 0.9026015 0.9162537 0.9339973 0.9818066 0.9861616 1.0271506 1.0308630 1.0677447 1.0928370 1.1745941 1.1829010 1.1929988 1.1944654 1.2594097 1.2633398 1.2742363 1.3306368 1.4231336 1.4639231 1.5395477 1.5459729 1.5648628 1.5958383 1.6393032 1.6849529 1.7433400 1.7493282 1.7958107 1.8036561 1.8472455 1.8563488 1.8760292 1.9561635 1.9738017 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.82000 8364 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847723 -3.3847531 -3.3802449 -3.3802251 -3.3766801 -3.3757090 -2.0033119 -2.0032684 -2.0032060 -2.0031886 -2.0031485 -2.0030933 -2.0023177 -2.0022931 -2.0022845 -2.0021669 -1.4598983 -0.4126022 -0.3756950 -0.3564378 -0.2548437 -0.2124609 0.2412377 0.2668997 0.3060621 0.3121224 0.3585924 0.3600344 0.3774133 0.4508133 0.4834364 0.4901629 0.5043284 0.5104212 0.5580717 0.5698147 0.6579460 0.6891286 0.7054104 0.8280450 0.8721585 0.9049502 0.9100045 0.9654928 0.9804244 1.0568457 1.0825419 1.1064826 1.1192185 1.1695566 1.1805595 1.1935372 1.1967010 1.2526226 1.2618108 1.2737441 1.3455917 1.4205273 1.4529621 1.4616855 1.5156047 1.5601471 1.5892435 1.6423442 1.7038261 1.7252088 1.8021010 1.8096957 1.8597636 1.8735107 1.8735737 1.8983681 1.9882965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.88000 0.82000 8365 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848907 -3.3847489 -3.3802467 -3.3801059 -3.3766931 -3.3756973 -2.0033099 -2.0032707 -2.0032087 -2.0031873 -2.0031538 -2.0030974 -2.0023176 -2.0022934 -2.0022742 -2.0021678 -1.4601018 -0.4141626 -0.3714650 -0.3570985 -0.2558616 -0.2140287 0.2399194 0.2689797 0.3055276 0.3103643 0.3569060 0.3656087 0.3792343 0.4510833 0.4857123 0.4918278 0.5075248 0.5131166 0.5563436 0.5649681 0.6565464 0.6885654 0.7061701 0.8222302 0.8825482 0.9110547 0.9259217 0.9515388 0.9907876 1.0415799 1.0690252 1.0924439 1.1111092 1.1745480 1.1786282 1.1926212 1.1965770 1.2549586 1.2624928 1.2732984 1.3397558 1.4237465 1.4546661 1.4881811 1.5230028 1.5615489 1.6050264 1.6348925 1.7036800 1.7177103 1.7895457 1.8019298 1.8398248 1.8611737 1.8730897 1.8834686 1.9753015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 661.769 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.82000 8366 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3847399 -3.3802537 -3.3800188 -3.3767011 -3.3756893 -2.0032991 -2.0032717 -2.0032091 -2.0031779 -2.0031455 -2.0031116 -2.0023176 -2.0022853 -2.0022801 -2.0021692 -1.4602394 -0.4152203 -0.3676995 -0.3583678 -0.2566145 -0.2151124 0.2390240 0.2705694 0.3052611 0.3089159 0.3557505 0.3697276 0.3803413 0.4512589 0.4870877 0.4929662 0.5089615 0.5167273 0.5554147 0.5603079 0.6546190 0.6878370 0.7081872 0.8173700 0.8906406 0.9155640 0.9361499 0.9504528 1.0021475 1.0239672 1.0546705 1.0808396 1.1069734 1.1769282 1.1792766 1.1922472 1.1955151 1.2570473 1.2618922 1.2737836 1.3355244 1.4254377 1.4533293 1.5172958 1.5283456 1.5626666 1.6097389 1.6320474 1.6991085 1.7224365 1.7691639 1.8011472 1.8220487 1.8544239 1.8705310 1.8777413 1.9648213 1.9905279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 451.956 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.82000 8367 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850203 -3.3847352 -3.3802574 -3.3799742 -3.3767052 -3.3756853 -2.0032774 -2.0032709 -2.0032072 -2.0031681 -2.0031483 -2.0030979 -2.0022956 -2.0022783 -2.0022469 -2.0021522 -1.4603088 -0.4157543 -0.3648568 -0.3599242 -0.2570168 -0.2156648 0.2385722 0.2714403 0.3052091 0.3080394 0.3551663 0.3719802 0.3807970 0.4513497 0.4876991 0.4935514 0.5095423 0.5192886 0.5554044 0.5568932 0.6534193 0.6872879 0.7097196 0.8147251 0.8950537 0.9208453 0.9278930 0.9720133 0.9950318 1.0232518 1.0403687 1.0744285 1.1052323 1.1766268 1.1819375 1.1921520 1.1947060 1.2590965 1.2607754 1.2742715 1.3333240 1.4263086 1.4525867 1.5276162 1.5457306 1.5612505 1.5980686 1.6385233 1.6956048 1.7330137 1.7520915 1.8008650 1.8107875 1.8536056 1.8624331 1.8806634 1.9587130 1.9837425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1752.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.84000 8368 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847047 -3.3846817 -3.3803198 -3.3802953 -3.3766641 -3.3757238 -2.0033189 -2.0032717 -2.0032076 -2.0031897 -2.0031515 -2.0030989 -2.0023253 -2.0022928 -2.0022886 -2.0021670 -1.4596509 -0.4108890 -0.3801790 -0.3560785 -0.2527654 -0.2114396 0.2433989 0.2639988 0.3066965 0.3140619 0.3537928 0.3606445 0.3751894 0.4502427 0.4809729 0.4881221 0.5002095 0.5099505 0.5576662 0.5746045 0.6591657 0.6890220 0.7057467 0.8328285 0.8642013 0.8915560 0.9010554 0.9712791 0.9816550 1.0713190 1.0950326 1.1200608 1.1319202 1.1647635 1.1831409 1.1941269 1.1966137 1.2498658 1.2599020 1.2748075 1.3507729 1.4186652 1.4434783 1.4533543 1.5035813 1.5539935 1.5690690 1.6466626 1.7020418 1.7428143 1.8014148 1.8237466 1.8721325 1.8826018 1.8935060 1.9177235 1.9987569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.84000 8369 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848408 -3.3846765 -3.3803212 -3.3801582 -3.3766791 -3.3757101 -2.0033165 -2.0032710 -2.0032041 -2.0031911 -2.0031526 -2.0030972 -2.0023200 -2.0022933 -2.0022769 -2.0021672 -1.4598792 -0.4126755 -0.3756590 -0.3567707 -0.2536413 -0.2132939 0.2421782 0.2662026 0.3060477 0.3121866 0.3586854 0.3597034 0.3772588 0.4508573 0.4838850 0.4900553 0.5036872 0.5117870 0.5553210 0.5697396 0.6589319 0.6868583 0.7064264 0.8273846 0.8736072 0.8994279 0.9151509 0.9646079 0.9832241 1.0551705 1.0814241 1.1054970 1.1242774 1.1701632 1.1812705 1.1929632 1.1968391 1.2524677 1.2609729 1.2741090 1.3447274 1.4233016 1.4462978 1.4764375 1.5110076 1.5556198 1.5879749 1.6412272 1.7021869 1.7308868 1.7987810 1.8039004 1.8582920 1.8730359 1.8800053 1.9019584 1.9847942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.84000 8370 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849478 -3.3846654 -3.3803304 -3.3800504 -3.3766897 -3.3757002 -2.0033117 -2.0032753 -2.0032068 -2.0031834 -2.0031584 -2.0030943 -2.0023143 -2.0023028 -2.0022774 -2.0021664 -1.4600451 -0.4139785 -0.3714650 -0.3580822 -0.2543410 -0.2146888 0.2412772 0.2680299 0.3056596 0.3105341 0.3572550 0.3644224 0.3786454 0.4513275 0.4860893 0.4914803 0.5054427 0.5144642 0.5540783 0.5646241 0.6572771 0.6851601 0.7085798 0.8217471 0.8821301 0.9049612 0.9354607 0.9507936 0.9965669 1.0352239 1.0667026 1.0923861 1.1203551 1.1750471 1.1799806 1.1921559 1.1961214 1.2544656 1.2608812 1.2741714 1.3399607 1.4251261 1.4452329 1.5031989 1.5185651 1.5568172 1.6058639 1.6333175 1.7017888 1.7260896 1.7787162 1.7978015 1.8423811 1.8637010 1.8808507 1.8882067 1.9725563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 798.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 914.287 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.90000 0.84000 8371 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850127 -3.3846584 -3.3803359 -3.3799846 -3.3766957 -3.3756941 -2.0032932 -2.0032738 -2.0032101 -2.0031781 -2.0031501 -2.0031105 -2.0022993 -2.0022965 -2.0022788 -2.0021627 -1.4601458 -0.4147709 -0.3679016 -0.3598524 -0.2547975 -0.2155519 0.2407267 0.2692569 0.3055205 0.3093267 0.3563785 0.3675625 0.3793579 0.4516371 0.4874539 0.4923510 0.5060251 0.5170475 0.5540150 0.5601066 0.6557645 0.6839939 0.7106570 0.8179275 0.8876466 0.9104520 0.9385239 0.9597717 1.0042981 1.0197914 1.0513768 1.0835932 1.1183090 1.1778951 1.1802816 1.1918711 1.1947838 1.2559551 1.2602873 1.2745713 1.3370271 1.4259752 1.4445040 1.5127713 1.5392131 1.5577560 1.6047081 1.6350304 1.7034119 1.7268316 1.7575877 1.7955368 1.8292021 1.8614919 1.8749320 1.8861019 1.9636287 1.9960251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.84000 8372 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850353 -3.3846564 -3.3803377 -3.3799624 -3.3766980 -3.3756923 -2.0032964 -2.0032751 -2.0032165 -2.0031707 -2.0031637 -2.0030992 -2.0022982 -2.0022914 -2.0022519 -2.0021561 -1.4601796 -0.4150368 -0.3660892 -0.3610556 -0.2549566 -0.2158437 0.2405403 0.2696906 0.3055099 0.3088627 0.3560840 0.3686780 0.3795529 0.4517446 0.4879127 0.4926502 0.5061432 0.5181233 0.5545902 0.5578160 0.6551848 0.6835802 0.7114798 0.8165923 0.8895378 0.9135625 0.9336146 0.9805304 0.9875636 1.0267294 1.0403923 1.0805037 1.1177763 1.1782929 1.1814055 1.1916850 1.1944512 1.2570220 1.2596915 1.2744623 1.3360493 1.4262926 1.4442708 1.5142415 1.5543928 1.5573401 1.5953160 1.6400566 1.7042738 1.7298240 1.7469379 1.7948836 1.8238985 1.8647819 1.8673466 1.8876245 1.9602533 1.9932282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 850.548 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.261 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.86000 8373 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846276 -3.3846000 -3.3804033 -3.3803736 -3.3766454 -3.3757395 -2.0033117 -2.0032650 -2.0031999 -2.0031822 -2.0031420 -2.0030925 -2.0023209 -2.0022886 -2.0022871 -2.0021593 -1.4593825 -0.4089378 -0.3848523 -0.3556884 -0.2510873 -0.2099759 0.2452317 0.2610945 0.3074643 0.3160955 0.3475183 0.3629425 0.3727430 0.4493271 0.4780157 0.4858337 0.4960876 0.5096704 0.5585090 0.5792408 0.6588838 0.6904678 0.7062700 0.8355193 0.8591026 0.8787500 0.8928491 0.9616458 0.9991400 1.0859278 1.1078712 1.1335450 1.1445292 1.1597553 1.1860003 1.1953080 1.1966055 1.2468470 1.2583315 1.2760478 1.3562202 1.4121009 1.4349574 1.4495328 1.4914398 1.5424154 1.5539079 1.6494285 1.7016112 1.7620265 1.8017762 1.8370526 1.8809170 1.8967475 1.9182957 1.9369546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 712.675 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.931 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.86000 8374 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847817 -3.3845956 -3.3804042 -3.3802194 -3.3766627 -3.3757247 -2.0033167 -2.0032690 -2.0031998 -2.0031900 -2.0031472 -2.0030961 -2.0023219 -2.0023027 -2.0022771 -2.0021621 -1.4596319 -0.4109311 -0.3801366 -0.3564061 -0.2518004 -0.2120647 0.2442543 0.2633732 0.3066934 0.3141336 0.3534587 0.3607442 0.3750298 0.4502974 0.4810734 0.4880250 0.4997489 0.5113270 0.5552948 0.5744574 0.6596640 0.6871387 0.7068415 0.8314876 0.8660638 0.8873788 0.9049945 0.9704829 0.9845171 1.0701449 1.0935325 1.1189931 1.1373510 1.1651707 1.1838613 1.1936366 1.1970052 1.2493538 1.2597641 1.2751151 1.3500137 1.4178870 1.4420217 1.4656798 1.4986412 1.5504964 1.5680518 1.6459422 1.7010040 1.7469425 1.7984572 1.8173598 1.8708525 1.8847947 1.8986386 1.9214546 1.9964214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 969.205 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.86000 0.86000 8375 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849092 -3.3845824 -3.3804151 -3.3800917 -3.3766757 -3.3757129 -2.0033189 -2.0032707 -2.0032031 -2.0031909 -2.0031554 -2.0030953 -2.0023169 -2.0023042 -2.0022777 -2.0021624 -1.4598227 -0.4124653 -0.3756198 -0.3577475 -0.2523943 -0.2137453 0.2434765 0.2653776 0.3061767 0.3123248 0.3584939 0.3590953 0.3766781 0.4511151 0.4837222 0.4897305 0.5019635 0.5132845 0.5533560 0.5691560 0.6584324 0.6844945 0.7089928 0.8252092 0.8746981 0.8936737 0.9242499 0.9636499 0.9900074 1.0491226 1.0786239 1.1050720 1.1337047 1.1706156 1.1823180 1.1926486 1.1966029 1.2513011 1.2601224 1.2746984 1.3449358 1.4189182 1.4426514 1.4886865 1.5084247 1.5514616 1.5922433 1.6392389 1.6996318 1.7372102 1.7914453 1.7952023 1.8594171 1.8786539 1.8879920 1.9068902 1.9823840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 674.229 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.86000 8376 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849953 -3.3845732 -3.3804225 -3.3800051 -3.3766838 -3.3757048 -2.0033141 -2.0032685 -2.0032111 -2.0031813 -2.0031500 -2.0031102 -2.0023220 -2.0022997 -2.0022898 -2.0021634 -1.4599518 -0.4135061 -0.3715401 -0.3596203 -0.2528279 -0.2149176 0.2429399 0.2668976 0.3059265 0.3108508 0.3578459 0.3623887 0.3776576 0.4517361 0.4857742 0.4908948 0.5027061 0.5154455 0.5528486 0.5640097 0.6567264 0.6826960 0.7114103 0.8201958 0.8812976 0.8993832 0.9466430 0.9523303 1.0038988 1.0264832 1.0627334 1.0946025 1.1315565 1.1753682 1.1814682 1.1921497 1.1953527 1.2523842 1.2601558 1.2748083 1.3414506 1.4189656 1.4428962 1.4970736 1.5312971 1.5527165 1.6086246 1.6318396 1.7021937 1.7319745 1.7664565 1.7904009 1.8487244 1.8712484 1.8895988 1.8947609 1.9711143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1120.234 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.90000 0.86000 8377 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850396 -3.3845688 -3.3804262 -3.3799602 -3.3766881 -3.3757009 -2.0032913 -2.0032694 -2.0032108 -2.0031737 -2.0031633 -2.0030979 -2.0022990 -2.0022846 -2.0022527 -2.0021467 -1.4600170 -0.4140319 -0.3685004 -0.3615274 -0.2530583 -0.2155187 0.2426654 0.2677251 0.3058709 0.3099776 0.3572621 0.3644692 0.3780648 0.4520788 0.4869349 0.4914990 0.5027382 0.5169238 0.5534566 0.5602317 0.6556250 0.6818036 0.7129169 0.8175100 0.8847591 0.9035247 0.9442667 0.9714527 0.9973638 1.0234513 1.0475334 1.0890327 1.1307262 1.1782827 1.1815004 1.1919129 1.1945810 1.2533956 1.2599967 1.2748585 1.3397200 1.4189897 1.4430583 1.4992248 1.5491318 1.5591020 1.5997113 1.6387515 1.7099019 1.7256961 1.7490395 1.7883286 1.8405781 1.8729379 1.8811243 1.8952974 1.9643050 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80000 0.88000 8378 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845434 -3.3845103 -3.3804958 -3.3804612 -3.3766257 -3.3757577 -2.0033169 -2.0032674 -2.0032066 -2.0031927 -2.0031457 -2.0030927 -2.0023230 -2.0023026 -2.0022956 -2.0021582 -1.4590975 -0.4067744 -0.3896298 -0.3552741 -0.2497905 -0.2081564 0.2465554 0.2582375 0.3083556 0.3181797 0.3415239 0.3654580 0.3701116 0.4480834 0.4750293 0.4833062 0.4919376 0.5089429 0.5607578 0.5836543 0.6576211 0.6924725 0.7069401 0.8349917 0.8579257 0.8676693 0.8854935 0.9518040 1.0172407 1.0984864 1.1223881 1.1465433 1.1534162 1.1574089 1.1880571 1.1956430 1.1973869 1.2430767 1.2566993 1.2774267 1.3615956 1.4017853 1.4272912 1.4494131 1.4792897 1.5205049 1.5493196 1.6507419 1.7018008 1.7826953 1.8033747 1.8485851 1.8899533 1.9157558 1.9412928 1.9546926 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.82000 0.88000 8379 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847137 -3.3845058 -3.3804958 -3.3802900 -3.3766448 -3.3757406 -2.0033180 -2.0032671 -2.0032033 -2.0031826 -2.0031459 -2.0030919 -2.0023210 -2.0023023 -2.0022778 -2.0021610 -1.4593637 -0.4089491 -0.3848073 -0.3560103 -0.2503514 -0.2104017 0.2459919 0.2605536 0.3074660 0.3161691 0.3471964 0.3630310 0.3725742 0.4493747 0.4779026 0.4857464 0.4957409 0.5108954 0.5565624 0.5790489 0.6588080 0.6890426 0.7073920 0.8335562 0.8610249 0.8759379 0.8961182 0.9622043 1.0006229 1.0856394 1.1056524 1.1324325 1.1501024 1.1595326 1.1862249 1.1946669 1.1970610 1.2458536 1.2583622 1.2762087 1.3554737 1.4083553 1.4397452 1.4574630 1.4861394 1.5433712 1.5498940 1.6489745 1.7005817 1.7647359 1.7988909 1.8309592 1.8824108 1.8974054 1.9227656 1.9402280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.684 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.88000 8380 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848605 -3.3844904 -3.3805083 -3.3801424 -3.3766598 -3.3757268 -2.0033187 -2.0032663 -2.0031965 -2.0031928 -2.0031517 -2.0030904 -2.0023154 -2.0023035 -2.0022780 -2.0021607 -1.4595757 -0.4106967 -0.3800652 -0.3573715 -0.2508204 -0.2123135 0.2454946 0.2626784 0.3068177 0.3142475 0.3523840 0.3610523 0.3744607 0.4505468 0.4805431 0.4877269 0.4983735 0.5127116 0.5536541 0.5737296 0.6576873 0.6860728 0.7094259 0.8270564 0.8689751 0.8829957 0.9136011 0.9705173 0.9903845 1.0646710 1.0901734 1.1183824 1.1467416 1.1651639 1.1845405 1.1935504 1.1970105 1.2476951 1.2593822 1.2753823 1.3500851 1.4088314 1.4433525 1.4750232 1.4978076 1.5472383 1.5742364 1.6449634 1.6981304 1.7504443 1.7929562 1.8073587 1.8730991 1.8924917 1.9037744 1.9262534 1.9948683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.88000 8381 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849683 -3.3844799 -3.3805177 -3.3800349 -3.3766705 -3.3757174 -2.0033199 -2.0032710 -2.0032075 -2.0031867 -2.0031588 -2.0031099 -2.0023251 -2.0023037 -2.0022972 -2.0021680 -1.4597298 -0.4119730 -0.3756064 -0.3593008 -0.2511832 -0.2137671 0.2451086 0.2644277 0.3064378 0.3125602 0.3566258 0.3595964 0.3757035 0.4515382 0.4828625 0.4891859 0.4994986 0.5145340 0.5523973 0.5682020 0.6556346 0.6840068 0.7119742 0.8208420 0.8765901 0.8890805 0.9352724 0.9648706 0.9984156 1.0401918 1.0740742 1.1069214 1.1445256 1.1704989 1.1833234 1.1928978 1.1958862 1.2485280 1.2599040 1.2751333 1.3461183 1.4082807 1.4445230 1.4817789 1.5224220 1.5479916 1.6007986 1.6358011 1.6980583 1.7416525 1.7796810 1.7866416 1.8658913 1.8858272 1.8978746 1.9123402 1.9812645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 712.675 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 0.88000 8382 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850341 -3.3844733 -3.3805233 -3.3799690 -3.3766767 -3.3757115 -2.0033125 -2.0032693 -2.0032104 -2.0031802 -2.0031648 -2.0030966 -2.0023000 -2.0022977 -2.0022648 -2.0021496 -1.4598234 -0.4127496 -0.3718097 -0.3615309 -0.2514156 -0.2146737 0.2448653 0.2655945 0.3063022 0.3113435 0.3586684 0.3594999 0.3763465 0.4522211 0.4845902 0.4900886 0.4995303 0.5160409 0.5526789 0.5634165 0.6539078 0.6828606 0.7139524 0.8167304 0.8816749 0.8938715 0.9564516 0.9595353 1.0082472 1.0199199 1.0575054 1.0994438 1.1434396 1.1746157 1.1829290 1.1927610 1.1950006 1.2491496 1.2601751 1.2749381 1.3437927 1.4078799 1.4451967 1.4840203 1.5445254 1.5536734 1.6084348 1.6338966 1.7043487 1.7340277 1.7550413 1.7825412 1.8589892 1.8809909 1.8981620 1.9038187 1.9712391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.936 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.88000 8383 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850559 -3.3844710 -3.3805252 -3.3799464 -3.3766788 -3.3757094 -2.0032850 -2.0032721 -2.0032044 -2.0031820 -2.0031646 -2.0030965 -2.0023000 -2.0022786 -2.0022555 -2.0021432 -1.4598548 -0.4130102 -0.3699531 -0.3628570 -0.2514960 -0.2149814 0.2447830 0.2660066 0.3062882 0.3108848 0.3583910 0.3604913 0.3765318 0.4524692 0.4852593 0.4903975 0.4993795 0.5166380 0.5533087 0.5612007 0.6532522 0.6825010 0.7146857 0.8153093 0.8834313 0.8958398 0.9531749 0.9809598 0.9900213 1.0268274 1.0466073 1.0968475 1.1431171 1.1762175 1.1829974 1.1927912 1.1942561 1.2494032 1.2602545 1.2751732 1.3430028 1.4077221 1.4454490 1.4846597 1.5468072 1.5683910 1.5974921 1.6410427 1.7165161 1.7200560 1.7469080 1.7811490 1.8551236 1.8832249 1.8919490 1.9051578 1.9673766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.90000 8384 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844506 -3.3844126 -3.3805958 -3.3805558 -3.3766039 -3.3757776 -2.0033195 -2.0032657 -2.0031991 -2.0031823 -2.0031469 -2.0030886 -2.0023222 -2.0022776 -2.0022776 -2.0021524 -1.4588000 -0.4044359 -0.3944239 -0.3548409 -0.2488164 -0.2061001 0.2471690 0.2554918 0.3093735 0.3202905 0.3361507 0.3671512 0.3683848 0.4465916 0.4722402 0.4805664 0.4877663 0.5074988 0.5643557 0.5878064 0.6560183 0.6938433 0.7076981 0.8329789 0.8537099 0.8645405 0.8791111 0.9419926 1.0355500 1.1070716 1.1374945 1.1506758 1.1589307 1.1685873 1.1900530 1.1945183 1.2010974 1.2396160 1.2551226 1.2790491 1.3668466 1.3901462 1.4204556 1.4513624 1.4680605 1.4969662 1.5474161 1.6515794 1.7024597 1.8048568 1.8073576 1.8589669 1.8995317 1.9388163 1.9570890 1.9728631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.80000 0.90000 8385 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846364 -3.3844085 -3.3805950 -3.3803696 -3.3766245 -3.3757584 -2.0033158 -2.0032659 -2.0031925 -2.0031754 -2.0031476 -2.0030862 -2.0023191 -2.0022839 -2.0022775 -2.0021545 -1.4590787 -0.4067537 -0.3895863 -0.3555897 -0.2492571 -0.2084091 0.2472104 0.2578019 0.3083625 0.3182573 0.3412176 0.3655482 0.3699374 0.4481152 0.4748056 0.4832321 0.4916880 0.5099127 0.5592332 0.5834629 0.6570925 0.6913824 0.7080286 0.8331940 0.8580060 0.8668862 0.8887500 0.9526037 1.0184454 1.0994462 1.1191596 1.1452842 1.1537260 1.1625121 1.1881574 1.1949387 1.1984629 1.2422911 1.2569587 1.2775054 1.3609629 1.3969711 1.4357737 1.4536085 1.4739536 1.5228368 1.5458583 1.6507358 1.7007827 1.7841322 1.8012536 1.8430493 1.8935240 1.9151779 1.9450123 1.9575268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 668.499 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.524 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.90000 8386 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848036 -3.3843917 -3.3806091 -3.3802024 -3.3766419 -3.3757431 -2.0033239 -2.0032654 -2.0032014 -2.0031874 -2.0031511 -2.0030916 -2.0023205 -2.0022916 -2.0022749 -2.0021607 -1.4593077 -0.4086919 -0.3847099 -0.3569617 -0.2496105 -0.2104751 0.2471718 0.2599936 0.3075755 0.3162593 0.3461715 0.3633151 0.3720277 0.4495861 0.4771678 0.4854785 0.4946591 0.5120019 0.5552200 0.5782670 0.6556723 0.6889279 0.7098460 0.8270290 0.8645905 0.8741239 0.9043968 0.9646713 1.0038904 1.0812074 1.1013480 1.1318332 1.1585137 1.1597835 1.1861673 1.1943168 1.1978614 1.2439220 1.2582780 1.2761993 1.3552103 1.3973821 1.4444636 1.4631147 1.4869587 1.5441754 1.5544113 1.6490862 1.6975791 1.7653101 1.7932732 1.8227024 1.8872361 1.9029317 1.9267176 1.9442327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.90000 8387 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849315 -3.3843783 -3.3806204 -3.3800745 -3.3766549 -3.3757313 -2.0033277 -2.0032653 -2.0031976 -2.0031936 -2.0031633 -2.0030900 -2.0023159 -2.0022939 -2.0022741 -2.0021609 -1.4594831 -0.4101869 -0.3799834 -0.3589217 -0.2498847 -0.2121552 0.2471043 0.2619097 0.3070615 0.3144144 0.3505591 0.3615692 0.3735196 0.4509512 0.4793458 0.4872312 0.4962468 0.5138503 0.5529478 0.5725712 0.6530309 0.6871814 0.7123379 0.8197172 0.8728817 0.8807639 0.9244164 0.9725074 0.9978743 1.0561103 1.0850948 1.1200633 1.1570166 1.1648030 1.1848867 1.1938468 1.1970146 1.2447455 1.2592789 1.2753869 1.3507815 1.3965899 1.4465652 1.4681591 1.5126995 1.5446754 1.5852118 1.6429029 1.6950183 1.7520572 1.7848716 1.7961654 1.8799058 1.9038362 1.9083666 1.9306868 1.9943176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.90000 8388 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850187 -3.3843695 -3.3806279 -3.3799880 -3.3766630 -3.3757234 -2.0033294 -2.0032625 -2.0032100 -2.0031842 -2.0031623 -2.0031064 -2.0023235 -2.0022951 -2.0022851 -2.0021628 -1.4596018 -0.4112022 -0.3756837 -0.3613093 -0.2500761 -0.2133377 0.2470387 0.2633541 0.3068197 0.3129179 0.3538963 0.3603707 0.3744134 0.4520484 0.4812176 0.4884290 0.4965144 0.5153847 0.5525589 0.5671242 0.6505097 0.6861995 0.7145515 0.8141068 0.8797190 0.8859860 0.9476366 0.9687252 1.0074247 1.0296831 1.0680935 1.1112577 1.1555542 1.1696513 1.1841356 1.1935069 1.1958408 1.2447440 1.2600555 1.2751174 1.3478748 1.3957633 1.4476732 1.4700149 1.5395754 1.5467973 1.6107602 1.6317416 1.6975474 1.7438874 1.7666984 1.7782648 1.8764784 1.8928266 1.9104112 1.9180290 1.9814580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.90000 8389 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850622 -3.3843655 -3.3806316 -3.3799429 -3.3766674 -3.3757198 -2.0032996 -2.0032704 -2.0032023 -2.0031819 -2.0031647 -2.0030946 -2.0022914 -2.0022855 -2.0022539 -2.0021461 -1.4596617 -0.4117154 -0.3725330 -0.3634816 -0.2501753 -0.2139474 0.2470008 0.2641386 0.3067635 0.3120414 0.3557263 0.3597672 0.3748024 0.4526725 0.4824029 0.4890541 0.4962050 0.5163006 0.5533770 0.5632278 0.6490272 0.6857901 0.7158189 0.8111396 0.8835384 0.8890404 0.9639588 0.9726253 1.0006691 1.0242110 1.0522791 1.1065888 1.1551066 1.1725565 1.1842804 1.1938875 1.1947993 1.2450331 1.2604975 1.2752609 1.3464194 1.3953742 1.4482767 1.4711580 1.5442624 1.5678461 1.6042244 1.6390980 1.7064657 1.7318861 1.7488362 1.7751830 1.8716658 1.8911406 1.9074090 1.9157653 1.9736165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1512.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.224 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.76000 0.92000 8390 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843501 -3.3843069 -3.3807025 -3.3806579 -3.3765806 -3.3757983 -2.0033084 -2.0032614 -2.0031990 -2.0031649 -2.0031423 -2.0030593 -2.0023132 -2.0022688 -2.0022532 -2.0021462 -1.4584949 -0.4020735 -0.3990455 -0.3543961 -0.2480859 -0.2039428 0.2468206 0.2529796 0.3105172 0.3224011 0.3317124 0.3643350 0.3712684 0.4449565 0.4696946 0.4776387 0.4835654 0.5053523 0.5690406 0.5916617 0.6545117 0.6936616 0.7084538 0.8318664 0.8453005 0.8689097 0.8738061 0.9324050 1.0537045 1.1116334 1.1379784 1.1633799 1.1705185 1.1799039 1.1911239 1.1933898 1.2069526 1.2363820 1.2536623 1.2809119 1.3698186 1.3804647 1.4139657 1.4544973 1.4584906 1.4731487 1.5468850 1.6522237 1.7033882 1.8132904 1.8282479 1.8689973 1.9091107 1.9643946 1.9644611 1.9894029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.92000 8391 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843035 -3.3807018 -3.3804575 -3.3766030 -3.3757779 -2.0033150 -2.0032638 -2.0031960 -2.0031777 -2.0031462 -2.0030795 -2.0023183 -2.0022901 -2.0022655 -2.0021513 -1.4587814 -0.4043779 -0.3943915 -0.3551506 -0.2484482 -0.2062186 0.2476921 0.2551883 0.3093804 0.3203669 0.3358581 0.3670527 0.3683911 0.4465900 0.4719624 0.4805025 0.4876036 0.5081848 0.5631615 0.5876617 0.6551915 0.6929504 0.7086584 0.8319723 0.8516576 0.8645204 0.8834041 0.9428712 1.0365854 1.1090249 1.1337296 1.1485787 1.1587696 1.1739117 1.1897871 1.1941736 1.2019679 1.2387518 1.2554412 1.2790554 1.3660746 1.3851431 1.4299305 1.4531073 1.4629371 1.5004676 1.5447644 1.6517904 1.7014192 1.8022316 1.8083244 1.8539066 1.9044352 1.9371506 1.9596322 1.9755330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1715.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.92000 8392 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847370 -3.3842851 -3.3807174 -3.3802715 -3.3766218 -3.3757612 -2.0033251 -2.0032650 -2.0031933 -2.0031751 -2.0031507 -2.0030873 -2.0023216 -2.0022742 -2.0022666 -2.0021541 -1.4590230 -0.4064748 -0.3894688 -0.3565250 -0.2487121 -0.2083494 0.2483225 0.2573842 0.3084534 0.3183311 0.3402385 0.3658109 0.3694156 0.4482548 0.4739732 0.4829995 0.4908697 0.5106895 0.5580721 0.5827379 0.6532403 0.6917477 0.7101841 0.8259780 0.8587240 0.8694383 0.8972915 0.9556194 1.0209087 1.0970600 1.1130006 1.1444282 1.1534535 1.1709809 1.1875027 1.1942756 1.1999382 1.2403520 1.2570509 1.2772840 1.3600628 1.3854323 1.4445120 1.4540371 1.4764637 1.5322464 1.5441229 1.6516434 1.6980138 1.7817440 1.7961068 1.8368106 1.9021993 1.9161530 1.9483379 1.9603375 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.92000 8393 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848852 -3.3842701 -3.3807305 -3.3801237 -3.3766374 -3.3757474 -2.0033324 -2.0032656 -2.0032024 -2.0031905 -2.0031631 -2.0030882 -2.0023177 -2.0022887 -2.0022684 -2.0021603 -1.4592156 -0.4081680 -0.3845727 -0.3584988 -0.2489036 -0.2101821 0.2487644 0.2594032 0.3077946 0.3163745 0.3444310 0.3637896 0.3711336 0.4499244 0.4757992 0.4850326 0.4929018 0.5128350 0.5546492 0.5770549 0.6498618 0.6908971 0.7124581 0.8175624 0.8670358 0.8771381 0.9150889 0.9689146 1.0087820 1.0733543 1.0955828 1.1334560 1.1583641 1.1687846 1.1858575 1.1940863 1.1987457 1.2408654 1.2584334 1.2759757 1.3549945 1.3843755 1.4482885 1.4567777 1.5024622 1.5429642 1.5665354 1.6489529 1.6936915 1.7637416 1.7850613 1.8135505 1.8939393 1.9144869 1.9292271 1.9472270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 0.92000 8394 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849934 -3.3842590 -3.3807399 -3.3800163 -3.3766478 -3.3757376 -2.0033338 -2.0032653 -2.0032045 -2.0031883 -2.0031702 -2.0031055 -2.0023264 -2.0023019 -2.0022736 -2.0021668 -1.4593557 -0.4094064 -0.3799297 -0.3609671 -0.2490367 -0.2115876 0.2490539 0.2610599 0.3074265 0.3146589 0.3479607 0.3622943 0.3722775 0.4514468 0.4774425 0.4865330 0.4935547 0.5145808 0.5533103 0.5712117 0.6464397 0.6905586 0.7146813 0.8103435 0.8744701 0.8840186 0.9366339 0.9766236 1.0064440 1.0455757 1.0786246 1.1240460 1.1634677 1.1673137 1.1850351 1.1936522 1.1976866 1.2406494 1.2596890 1.2754024 1.3514488 1.3832628 1.4495366 1.4587078 1.5314603 1.5434311 1.5988546 1.6391477 1.6927459 1.7522048 1.7756680 1.7840708 1.8904190 1.9100033 1.9200271 1.9348797 1.9955500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.92000 8395 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850585 -3.3842517 -3.3807456 -3.3799506 -3.3766542 -3.3757312 -2.0033263 -2.0032520 -2.0032034 -2.0031849 -2.0031668 -2.0030895 -2.0022954 -2.0022815 -2.0022666 -2.0021492 -1.4594408 -0.4101607 -0.3759864 -0.3635689 -0.2491163 -0.2124698 0.2492168 0.2621613 0.3073063 0.3134255 0.3503465 0.3613798 0.3728926 0.4525474 0.4787202 0.4874607 0.4932930 0.5157739 0.5538021 0.5661828 0.6440021 0.6905339 0.7162439 0.8056444 0.8796668 0.8886733 0.9610365 0.9750052 1.0137621 1.0211816 1.0613276 1.1178138 1.1655790 1.1683025 1.1849701 1.1938403 1.1968777 1.2403361 1.2605065 1.2752398 1.3493644 1.3825565 1.4502948 1.4601946 1.5429493 1.5603165 1.6151404 1.6324384 1.6976170 1.7443467 1.7553463 1.7707872 1.8885408 1.8996061 1.9233047 1.9271494 1.9838972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 644.969 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.301 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.12000 0.88000 0.92000 8396 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850803 -3.3842494 -3.3807473 -3.3799275 -3.3766561 -3.3757291 -2.0032921 -2.0032514 -2.0031922 -2.0031808 -2.0031651 -2.0030888 -2.0022776 -2.0022737 -2.0022482 -2.0021417 -1.4594693 -0.4104139 -0.3741172 -0.3649847 -0.2491430 -0.2127703 0.2492691 0.2625497 0.3072957 0.3129635 0.3511979 0.3610779 0.3730796 0.4529564 0.4792373 0.4877841 0.4930369 0.5162041 0.5545840 0.5638579 0.6431263 0.6905629 0.7167995 0.8040218 0.8815687 0.8903152 0.9731892 0.9833097 0.9930094 1.0285291 1.0502417 1.1156761 1.1656927 1.1694745 1.1853757 1.1938692 1.1964836 1.2403640 1.2608735 1.2754210 1.3486701 1.3823195 1.4505891 1.4608090 1.5431708 1.5785015 1.6022560 1.6424081 1.7038478 1.7327295 1.7482039 1.7691224 1.8853075 1.9000505 1.9186918 1.9296436 1.9792246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.94000 8397 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842435 -3.3841943 -3.3808175 -3.3807676 -3.3765559 -3.3758213 -2.0033073 -2.0032604 -2.0032072 -2.0031581 -2.0031417 -2.0030474 -2.0023140 -2.0022670 -2.0022570 -2.0021416 -1.4581868 -0.4040856 -0.3990682 -0.3539467 -0.2475152 -0.2018198 0.2452440 0.2509097 0.3117761 0.3244787 0.3284389 0.3613372 0.3744456 0.4432949 0.4673454 0.4745400 0.4793202 0.5026487 0.5744350 0.5951916 0.6533319 0.6915179 0.7090880 0.8310527 0.8396464 0.8696806 0.8748846 0.9232079 1.0711248 1.1127378 1.1319085 1.1778463 1.1805136 1.1897617 1.1933195 1.1954322 1.2150640 1.2338727 1.2514895 1.2826298 1.3623758 1.3815077 1.4070552 1.4489624 1.4516752 1.4589589 1.5472787 1.6526080 1.7046056 1.8210715 1.8522681 1.8793831 1.9169551 1.9664431 1.9914402 1.9980276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.645 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 288.149 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.76000 0.94000 8398 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844581 -3.3841919 -3.3808155 -3.3805523 -3.3765798 -3.3757990 -2.0033045 -2.0032614 -2.0032008 -2.0031656 -2.0031435 -2.0030477 -2.0023136 -2.0022738 -2.0022628 -2.0021422 -1.4584764 -0.4019204 -0.3990852 -0.3546995 -0.2478417 -0.2039686 0.2471917 0.2528335 0.3105186 0.3224720 0.3314370 0.3641916 0.3713119 0.4449175 0.4693890 0.4775905 0.4834874 0.5057948 0.5680219 0.5916281 0.6534974 0.6929148 0.7091610 0.8319792 0.8435643 0.8648754 0.8812833 0.9333118 1.0545918 1.1143128 1.1349575 1.1593720 1.1699952 1.1852993 1.1911725 1.1927602 1.2074473 1.2358133 1.2537917 1.2806668 1.3676148 1.3766858 1.4234414 1.4492339 1.4583720 1.4787485 1.5450879 1.6524797 1.7024491 1.8104468 1.8289502 1.8639782 1.9148369 1.9601317 1.9682244 1.9914062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 874.456 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.94000 8399 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846612 -3.3841712 -3.3808334 -3.3803495 -3.3766008 -3.3757801 -2.0033215 -2.0032602 -2.0031989 -2.0031660 -2.0031488 -2.0030746 -2.0023148 -2.0022722 -2.0022662 -2.0021531 -1.4587260 -0.4040756 -0.3942624 -0.3560684 -0.2480497 -0.2060738 0.2487235 0.2549198 0.3094500 0.3204336 0.3349263 0.3666210 0.3685645 0.4466269 0.4710897 0.4803070 0.4870395 0.5086666 0.5619768 0.5871332 0.6509267 0.6934957 0.7103062 0.8255259 0.8512482 0.8675441 0.8931868 0.9460187 1.0386416 1.1088150 1.1264050 1.1455642 1.1595161 1.1818618 1.1888621 1.1934073 1.2033663 1.2370110 1.2556549 1.2785704 1.3634326 1.3742907 1.4418029 1.4486349 1.4677033 1.5112845 1.5440065 1.6531972 1.6990284 1.7965294 1.8044824 1.8491580 1.9157924 1.9342578 1.9630171 1.9769642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.80000 0.94000 8400 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848287 -3.3841538 -3.3808482 -3.3801822 -3.3766174 -3.3757647 -2.0033285 -2.0032583 -2.0031914 -2.0031756 -2.0031582 -2.0030794 -2.0023136 -2.0022747 -2.0022680 -2.0021526 -1.4589314 -0.4059398 -0.3892861 -0.3580426 -0.2481781 -0.2079763 0.2498965 0.2569650 0.3086412 0.3184123 0.3385730 0.3662383 0.3685777 0.4484719 0.4725427 0.4826084 0.4894918 0.5111977 0.5574166 0.5816382 0.6467589 0.6940400 0.7122366 0.8157755 0.8598460 0.8761626 0.9081945 0.9605813 1.0246674 1.0910192 1.1056114 1.1452689 1.1533619 1.1792674 1.1868674 1.1936239 1.2012985 1.2374707 1.2574502 1.2768421 1.3581715 1.3723685 1.4481804 1.4496594 1.4922254 1.5416676 1.5478059 1.6531083 1.6940832 1.7771969 1.7878971 1.8300004 1.9097456 1.9249065 1.9505323 1.9614446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.525 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.94000 8401 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849584 -3.3841408 -3.3808595 -3.3800545 -3.3766302 -3.3757527 -2.0033377 -2.0032448 -2.0031960 -2.0031851 -2.0031726 -2.0030993 -2.0023208 -2.0022970 -2.0022731 -2.0021613 -1.4590887 -0.4073822 -0.3844204 -0.3605502 -0.2482547 -0.2095360 0.2507457 0.2587644 0.3081341 0.3165335 0.3419445 0.3644504 0.3699599 0.4503374 0.4737804 0.4844043 0.4905874 0.5132943 0.5549753 0.5756214 0.6423906 0.6948271 0.7142840 0.8067120 0.8676883 0.8852669 0.9271229 0.9747249 1.0151258 1.0631159 1.0887217 1.1371642 1.1573194 1.1772998 1.1856674 1.1933396 1.1999849 1.2368746 1.2590228 1.2757755 1.3539579 1.3707530 1.4484771 1.4528477 1.5215077 1.5430198 1.5814413 1.6477970 1.6899093 1.7612198 1.7759674 1.8025231 1.9027256 1.9267160 1.9336789 1.9496862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.84000 0.94000 8402 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850448 -3.3841317 -3.3808673 -3.3799674 -3.3766391 -3.3757446 -2.0033299 -2.0032436 -2.0032022 -2.0031872 -2.0031666 -2.0030839 -2.0022937 -2.0022818 -2.0022710 -2.0021485 -1.4591953 -0.4083631 -0.3799787 -0.3633681 -0.2482975 -0.2106405 0.2512994 0.2601195 0.3079140 0.3150074 0.3445748 0.3632299 0.3708140 0.4519494 0.4747777 0.4856445 0.4905620 0.5148344 0.5547518 0.5698610 0.6389116 0.6956974 0.7159073 0.7999851 0.8737616 0.8922001 0.9498955 0.9826081 1.0157396 1.0339025 1.0711768 1.1301289 1.1616307 1.1764273 1.1856850 1.1936037 1.1989907 1.2360577 1.2603142 1.2754243 1.3511307 1.3696275 1.4491501 1.4550897 1.5430520 1.5508216 1.6134666 1.6337502 1.6913906 1.7518542 1.7672461 1.7721351 1.9024412 1.9113889 1.9380019 1.9397682 1.9989256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.848 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.86000 0.94000 8403 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850884 -3.3841277 -3.3808708 -3.3799232 -3.3766432 -3.3757410 -2.0033117 -2.0032512 -2.0031919 -2.0031856 -2.0031670 -2.0030867 -2.0022860 -2.0022779 -2.0022612 -2.0021449 -1.4592490 -0.4088591 -0.3767739 -0.3657455 -0.2483168 -0.2112124 0.2515711 0.2608525 0.3078727 0.3141152 0.3460270 0.3626130 0.3712071 0.4529140 0.4753849 0.4862801 0.4901669 0.5156635 0.5559107 0.5656388 0.6370031 0.6962804 0.7167841 0.7964101 0.8771591 0.8958718 0.9751297 0.9830571 1.0046589 1.0274355 1.0548906 1.1262757 1.1641132 1.1760060 1.1861357 1.1935463 1.1983072 1.2355095 1.2610666 1.2754303 1.3497553 1.3690411 1.4495436 1.4562862 1.5433589 1.5766216 1.6109450 1.6396744 1.6966644 1.7423706 1.7501257 1.7646608 1.8985705 1.9080369 1.9310264 1.9446990 1.9893645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 0.96000 8404 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841302 -3.3840749 -3.3809413 -3.3808840 -3.3765294 -3.3758458 -2.0033280 -2.0032609 -2.0032111 -2.0031511 -2.0031362 -2.0030581 -2.0023430 -2.0022639 -2.0022620 -2.0021441 -1.4578807 -0.4085342 -0.3964114 -0.3534997 -0.2470246 -0.1998551 0.2424435 0.2493527 0.3131469 0.3263888 0.3265272 0.3582858 0.3778219 0.4417129 0.4651222 0.4712936 0.4750338 0.4995572 0.5801202 0.5983968 0.6525900 0.6876124 0.7094622 0.8263437 0.8415435 0.8668211 0.8818466 0.9145623 1.0872357 1.1106632 1.1258439 1.1840504 1.1865959 1.1891616 1.1935611 1.2173191 1.2259538 1.2327828 1.2488199 1.2842075 1.3513644 1.3870330 1.3990292 1.4254320 1.4487108 1.4641207 1.5484015 1.6531225 1.7061652 1.8305160 1.8750878 1.8918143 1.9201417 1.9652165 1.9976923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.386 Mflops Seclr4(Backtransform (CPU)) : 0.010 861.955 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 0.96000 8405 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3843576 -3.3840737 -3.3809368 -3.3806554 -3.3765549 -3.3758220 -2.0033105 -2.0032601 -2.0032044 -2.0031574 -2.0031393 -2.0030495 -2.0023209 -2.0022668 -2.0022567 -2.0021405 -1.4581684 -0.4039618 -0.3990586 -0.3542436 -0.2473560 -0.2017927 0.2454914 0.2508962 0.3117697 0.3245447 0.3281828 0.3612017 0.3744889 0.4432145 0.4670188 0.4744989 0.4793393 0.5028996 0.5734026 0.5953626 0.6521959 0.6909489 0.7094158 0.8328499 0.8376986 0.8639562 0.8832652 0.9241167 1.0719357 1.1158357 1.1286543 1.1752968 1.1788447 1.1901195 1.1924264 1.1999391 1.2148549 1.2335378 1.2514950 1.2822542 1.3579470 1.3797551 1.4159292 1.4395797 1.4602855 1.4609986 1.5463309 1.6529933 1.7038355 1.8188332 1.8522465 1.8736996 1.9233007 1.9669053 1.9894466 1.9994307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.495 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1832.997 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 656.596 Mflops Seclr4(Backtransform (CPU)) : 0.040 214.866 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.76000 0.96000 8406 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845775 -3.3840510 -3.3809548 -3.3804349 -3.3765774 -3.3758010 -2.0033086 -2.0032411 -2.0032026 -2.0031483 -2.0031408 -2.0030401 -2.0023098 -2.0022675 -2.0022653 -2.0021408 -1.4584213 -0.4015554 -0.3989899 -0.3555990 -0.2475422 -0.2037846 0.2481280 0.2527120 0.3105584 0.3225381 0.3305583 0.3637610 0.3714938 0.4448353 0.4684972 0.4774356 0.4831846 0.5060456 0.5665554 0.5914551 0.6489914 0.6935389 0.7100607 0.8271399 0.8440506 0.8653188 0.8927035 0.9364380 1.0563721 1.1156122 1.1309753 1.1513637 1.1708227 1.1897872 1.1905426 1.1943634 1.2082407 1.2346231 1.2540500 1.2799558 1.3577592 1.3720734 1.4375210 1.4430326 1.4633667 1.4909117 1.5453504 1.6540718 1.7007103 1.8051152 1.8228551 1.8600570 1.9273467 1.9552919 1.9714464 1.9921921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.228 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.78000 0.96000 8407 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847638 -3.3840318 -3.3809720 -3.3802501 -3.3765962 -3.3757838 -2.0033312 -2.0032402 -2.0031986 -2.0031716 -2.0031552 -2.0030705 -2.0023102 -2.0022731 -2.0022694 -2.0021487 -1.4586348 -0.4035308 -0.3940438 -0.3575626 -0.2476325 -0.2056735 0.2502689 0.2546584 0.3095934 0.3204935 0.3333329 0.3658731 0.3689228 0.4466762 0.4696554 0.4799731 0.4860432 0.5089065 0.5609533 0.5863170 0.6440385 0.6958033 0.7115113 0.8157654 0.8531872 0.8744726 0.9048084 0.9511431 1.0417324 1.1061753 1.1164864 1.1433920 1.1617076 1.1868920 1.1883689 1.1936319 1.2044207 1.2347169 1.2560025 1.2778342 1.3555213 1.3655877 1.4428168 1.4500846 1.4825546 1.5251421 1.5452484 1.6555059 1.6954588 1.7897466 1.7959244 1.8443355 1.9274182 1.9361992 1.9662737 1.9760563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 0.96000 8408 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849132 -3.3840167 -3.3809851 -3.3801019 -3.3766107 -3.3757702 -2.0033360 -2.0032397 -2.0031879 -2.0031742 -2.0031643 -2.0030723 -2.0023103 -2.0022747 -2.0022669 -2.0021489 -1.4588051 -0.4051539 -0.3890547 -0.3600825 -0.2476652 -0.2073114 0.2519130 0.2565181 0.3089328 0.3185107 0.3361809 0.3668397 0.3674895 0.4487205 0.4705141 0.4820603 0.4876035 0.5113825 0.5573999 0.5803190 0.6387195 0.6980989 0.7132388 0.8046291 0.8616383 0.8860884 0.9201962 0.9671421 1.0296522 1.0816029 1.0980345 1.1466475 1.1545451 1.1850369 1.1869936 1.1934823 1.2023333 1.2340126 1.2581926 1.2766086 1.3527948 1.3610353 1.4446198 1.4529686 1.5113162 1.5441006 1.5625228 1.6545578 1.6892074 1.7721073 1.7790590 1.8207038 1.9160667 1.9375574 1.9538260 1.9622581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.522 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.82000 0.96000 8409 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850211 -3.3840055 -3.3809948 -3.3799946 -3.3766214 -3.3757599 -2.0033383 -2.0032297 -2.0031892 -2.0031837 -2.0031750 -2.0030944 -2.0023164 -2.0022979 -2.0022715 -2.0021566 -1.4589290 -0.4063434 -0.3842973 -0.3630116 -0.2476697 -0.2085753 0.2530762 0.2580578 0.3085942 0.3167575 0.3386906 0.3653108 0.3685848 0.4507572 0.4710710 0.4836005 0.4879315 0.5133255 0.5562366 0.5741312 0.6341642 0.7003631 0.7147470 0.7955045 0.8685968 0.8959450 0.9400270 0.9818236 1.0226823 1.0513852 1.0809591 1.1426453 1.1557766 1.1839984 1.1864760 1.1930793 1.2008529 1.2325793 1.2597783 1.2757490 1.3502253 1.3582601 1.4457515 1.4550117 1.5406988 1.5448278 1.5976892 1.6448002 1.6872033 1.7587291 1.7680130 1.7900866 1.9131080 1.9256062 1.9519386 1.9531633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.84000 0.96000 8410 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850863 -3.3839988 -3.3810005 -3.3799291 -3.3766276 -3.3757538 -2.0033317 -2.0032254 -2.0031866 -2.0031783 -2.0031669 -2.0030797 -2.0022896 -2.0022747 -2.0022660 -2.0021391 -1.4590043 -0.4070682 -0.3802719 -0.3659129 -0.2476648 -0.2093718 0.2537715 0.2590805 0.3085027 0.3154926 0.3404266 0.3643787 0.3692044 0.4523619 0.4713516 0.4845541 0.4875886 0.5145856 0.5571703 0.5686512 0.6311360 0.7021401 0.7157270 0.7894936 0.8733008 0.9021259 0.9640114 0.9899570 1.0208629 1.0263102 1.0633135 1.1379770 1.1588016 1.1837615 1.1869719 1.1931918 1.1999586 1.2313509 1.2610264 1.2755606 1.3485537 1.3568295 1.4468009 1.4564775 1.5451689 1.5685680 1.6236707 1.6308293 1.6903578 1.7515221 1.7587775 1.7630799 1.9110019 1.9161403 1.9429404 1.9602895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.059 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.14000 0.86000 0.96000 8411 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851081 -3.3839965 -3.3810024 -3.3799059 -3.3766301 -3.3757517 -2.0032985 -2.0032311 -2.0031906 -2.0031828 -2.0031634 -2.0030801 -2.0022762 -2.0022662 -2.0022553 -2.0021376 -1.4590295 -0.4073119 -0.3784081 -0.3673973 -0.2476621 -0.2096437 0.2540023 0.2594403 0.3085057 0.3150178 0.3410512 0.3640723 0.3694004 0.4529910 0.4714269 0.4848850 0.4873550 0.5150202 0.5583939 0.5658994 0.6300776 0.7028286 0.7160604 0.7873835 0.8749839 0.9042040 0.9867014 0.9917639 0.9961743 1.0339077 1.0516783 1.1363092 1.1598565 1.1838211 1.1874685 1.1931711 1.1996064 1.2309215 1.2614642 1.2757129 1.3478977 1.3563409 1.4472882 1.4570176 1.5452833 1.5871112 1.6092264 1.6435763 1.6932087 1.7434721 1.7502959 1.7604093 1.9058163 1.9184894 1.9383768 1.9644324 1.9989426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.868 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.70000 0.98000 8412 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3840100 -3.3839488 -3.3810698 -3.3810067 -3.3765020 -3.3758710 -2.0033205 -2.0032404 -2.0032193 -2.0031436 -2.0031356 -2.0030546 -2.0023338 -2.0022643 -2.0022607 -2.0021426 -1.4575814 -0.4128290 -0.3936566 -0.3530621 -0.2465432 -0.1981567 0.2387816 0.2481603 0.3146301 0.3255621 0.3284432 0.3552151 0.3813859 0.4402868 0.4629708 0.4679593 0.4706980 0.4962399 0.5856432 0.6012991 0.6522812 0.6826770 0.7094365 0.8204840 0.8477411 0.8653161 0.8899102 0.9066235 1.0998325 1.1061258 1.1219707 1.1831568 1.1852933 1.1929219 1.1965302 1.2329692 1.2335819 1.2455393 1.2472889 1.2860000 1.3409018 1.3898734 1.3925804 1.4028408 1.4498735 1.4708362 1.5500307 1.6539056 1.7080746 1.8412241 1.8921549 1.9115462 1.9134843 1.9629099 1.9961105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 701.320 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.72000 0.98000 8413 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3842498 -3.3839488 -3.3810649 -3.3807662 -3.3765287 -3.3758461 -2.0033191 -2.0032488 -2.0032110 -2.0031504 -2.0031357 -2.0030530 -2.0023310 -2.0022637 -2.0022606 -2.0021413 -1.4578624 -0.4084459 -0.3963496 -0.3537901 -0.2469167 -0.1998084 0.2426654 0.2493767 0.3131303 0.3261775 0.3265659 0.3581623 0.3778595 0.4415893 0.4647662 0.4712707 0.4751641 0.4996706 0.5788699 0.5988942 0.6513379 0.6873139 0.7093242 0.8279612 0.8412079 0.8624227 0.8882138 0.9154555 1.0881372 1.1126684 1.1234738 1.1822000 1.1866196 1.1890706 1.1925543 1.2200872 1.2243708 1.2327906 1.2488034 1.2838901 1.3465174 1.3853245 1.4069516 1.4236102 1.4524223 1.4652631 1.5481845 1.6535845 1.7056362 1.8287878 1.8757123 1.8836944 1.9267322 1.9663483 1.9994321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.74000 0.98000 8414 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844857 -3.3839248 -3.3810846 -3.3805299 -3.3765529 -3.3758233 -2.0033146 -2.0032349 -2.0032088 -2.0031537 -2.0031399 -2.0030446 -2.0023173 -2.0022682 -2.0022671 -2.0021425 -1.4581137 -0.4037378 -0.3987997 -0.3551251 -0.2471140 -0.2016085 0.2463552 0.2508770 0.3117727 0.3246172 0.3273674 0.3608100 0.3746373 0.4430012 0.4660979 0.4743761 0.4793132 0.5029782 0.5713747 0.5957285 0.6475441 0.6916962 0.7093657 0.8315390 0.8376716 0.8624627 0.8952506 0.9271379 1.0734868 1.1183397 1.1247175 1.1668364 1.1784075 1.1900295 1.1904709 1.2058015 1.2145493 1.2329639 1.2517553 1.2812683 1.3462652 1.3759288 1.4314893 1.4352600 1.4636579 1.4733325 1.5474028 1.6545620 1.7025941 1.8138825 1.8438878 1.8694632 1.9356754 1.9687275 1.9845138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.448 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.76000 0.98000 8415 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846898 -3.3839037 -3.3811023 -3.3803260 -3.3765735 -3.3758045 -2.0033239 -2.0032283 -2.0032043 -2.0031628 -2.0031540 -2.0030365 -2.0023106 -2.0022703 -2.0022688 -2.0021408 -1.4583306 -0.4009798 -0.3987669 -0.3570674 -0.2471923 -0.2034025 0.2496341 0.2525839 0.3106477 0.3225960 0.3290478 0.3630707 0.3718123 0.4446825 0.4670755 0.4771579 0.4825870 0.5060854 0.5648786 0.5911061 0.6418584 0.6957400 0.7101608 0.8185230 0.8474410 0.8712352 0.9051485 0.9415073 1.0589761 1.1149361 1.1251053 1.1432578 1.1725935 1.1879726 1.1893461 1.1999942 1.2082600 1.2331711 1.2544138 1.2788726 1.3445172 1.3670796 1.4397831 1.4493939 1.4744848 1.5055062 1.5475745 1.6566699 1.6976792 1.7980492 1.8123986 1.8563221 1.9420414 1.9512797 1.9744215 1.9920176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.040 219.242 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.78000 0.98000 8416 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848591 -3.3838869 -3.3811173 -3.3801593 -3.3765902 -3.3757891 -2.0033403 -2.0032263 -2.0031989 -2.0031705 -2.0031650 -2.0030693 -2.0023073 -2.0022758 -2.0022696 -2.0021487 -1.4585092 -0.4027501 -0.3937475 -0.3595810 -0.2471990 -0.2050425 0.2523168 0.2543698 0.3098269 0.3205596 0.3310332 0.3648860 0.3694508 0.4466869 0.4676792 0.4795049 0.4846181 0.5088782 0.5602810 0.5852932 0.6356221 0.6997065 0.7114015 0.8052520 0.8566000 0.8847326 0.9171378 0.9578912 1.0458542 1.0999547 1.1063047 1.1417571 1.1652009 1.1861745 1.1883554 1.1972586 1.2044891 1.2321842 1.2567472 1.2772912 1.3426684 1.3598199 1.4428253 1.4534063 1.5012625 1.5394866 1.5499239 1.6585488 1.6905211 1.7828175 1.7864238 1.8368622 1.9312652 1.9467190 1.9697082 1.9765139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 1063.566 Mflops Seclr4(Backtransform (CPU)) : 0.040 220.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.80000 0.98000 8417 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849872 -3.3838737 -3.3811290 -3.3800316 -3.3766029 -3.3757771 -2.0033396 -2.0032287 -2.0031905 -2.0031863 -2.0031740 -2.0030858 -2.0023174 -2.0023004 -2.0022678 -2.0021554 -1.4586461 -0.4041266 -0.3888033 -0.3625617 -0.2471720 -0.2063964 0.2543200 0.2560328 0.3093463 0.3186468 0.3330348 0.3662193 0.3676193 0.4489375 0.4678598 0.4813441 0.4853699 0.5112132 0.5581025 0.5789069 0.6299886 0.7036751 0.7126480 0.7935503 0.8644433 0.8983098 0.9327395 0.9749496 1.0357371 1.0699037 1.0901882 1.1465162 1.1581510 1.1858868 1.1876837 1.1956203 1.2022817 1.2304651 1.2590596 1.2764865 1.3411257 1.3544537 1.4449720 1.4552520 1.5307380 1.5474879 1.5793532 1.6549141 1.6848422 1.7674418 1.7707035 1.8089178 1.9236580 1.9383128 1.9627215 1.9703766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.741 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.82000 0.98000 8418 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850742 -3.3838651 -3.3811368 -3.3799446 -3.3766111 -3.3757691 -2.0033352 -2.0032296 -2.0031906 -2.0031803 -2.0031662 -2.0030760 -2.0022924 -2.0022807 -2.0022654 -2.0021390 -1.4587388 -0.4050634 -0.3842828 -0.3657363 -0.2471389 -0.2073597 0.2556477 0.2573100 0.3091711 0.3170787 0.3346751 0.3663716 0.3670772 0.4511085 0.4676369 0.4826160 0.4852297 0.5129176 0.5583713 0.5726792 0.6257861 0.7072340 0.7135813 0.7845959 0.8703298 0.9079916 0.9536653 0.9898638 1.0312494 1.0387582 1.0726598 1.1487474 1.1542723 1.1863805 1.1889670 1.1942278 1.2007569 1.2285074 1.2606779 1.2759391 1.3399808 1.3510620 1.4467804 1.4567566 1.5484660 1.5592579 1.6137648 1.6397284 1.6858823 1.7568152 1.7618188 1.7775989 1.9226143 1.9241330 1.9537827 1.9764045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 985.705 Mflops Seclr4(Backtransform (CPU)) : 0.010 876.967 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.14000 0.84000 0.98000 8419 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3851178 -3.3838606 -3.3811407 -3.3799007 -3.3766153 -3.3757650 -2.0033287 -2.0032282 -2.0031899 -2.0031788 -2.0031659 -2.0030768 -2.0022830 -2.0022797 -2.0022654 -2.0021373 -1.4587856 -0.4055373 -0.3810612 -0.3682740 -0.2471179 -0.2078598 0.2563165 0.2579983 0.3091687 0.3161569 0.3356048 0.3657432 0.3674895 0.4525573 0.4672910 0.4832643 0.4848945 0.5138213 0.5603363 0.5676977 0.6235502 0.7094823 0.7140453 0.7796246 0.8735415 0.9127024 0.9789042 0.9977371 1.0087547 1.0361677 1.0559079 1.1473485 1.1547210 1.1868895 1.1901879 1.1928697 1.2000898 1.2272509 1.2616342 1.2759710 1.3394050 1.3493746 1.4476167 1.4576720 1.5489159 1.5845754 1.6190559 1.6392692 1.6890249 1.7515396 1.7528953 1.7578824 1.9125883 1.9279693 1.9460166 1.9839102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.452 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1163.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.383 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.68000 1.00000 8420 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3838833 -3.3838169 -3.3812038 -3.3811354 -3.3764733 -3.3758968 -2.0033123 -2.0032223 -2.0032080 -2.0031346 -2.0031327 -2.0030477 -2.0023230 -2.0022667 -2.0022549 -2.0021407 -1.4572936 -0.4168756 -0.3908986 -0.3526410 -0.2460091 -0.1968151 0.2346257 0.2472712 0.3162141 0.3256786 0.3302763 0.3521581 0.3851210 0.4390691 0.4608602 0.4645742 0.4663121 0.4928113 0.5904927 0.6039207 0.6522023 0.6778454 0.7088585 0.8152709 0.8555715 0.8651833 0.8993695 0.8995439 1.0961465 1.1074188 1.1254182 1.1785015 1.1830098 1.1921577 1.2025572 1.2361064 1.2401233 1.2468955 1.2738743 1.2877134 1.3317317 1.3784984 1.3800928 1.4012318 1.4546661 1.4793832 1.5522011 1.6549806 1.7103274 1.8524749 1.8946461 1.9040982 1.9372077 1.9625292 1.9993641 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 883.664 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.328 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.70000 1.00000 8421 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3841351 -3.3838182 -3.3811982 -3.3808844 -3.3765013 -3.3758716 -2.0033255 -2.0032376 -2.0032194 -2.0031431 -2.0031356 -2.0030541 -2.0023340 -2.0022644 -2.0022605 -2.0021423 -1.4575632 -0.4127497 -0.3935726 -0.3533463 -0.2464594 -0.1981167 0.2390348 0.2481639 0.3145934 0.3253528 0.3284976 0.3551082 0.3814137 0.4401199 0.4625584 0.4679487 0.4709660 0.4962470 0.5839757 0.6022517 0.6508270 0.6828090 0.7087778 0.8223303 0.8485550 0.8615234 0.8950228 0.9074925 1.1019009 1.1048445 1.1216076 1.1796030 1.1884381 1.1920521 1.1950111 1.2332498 1.2336746 1.2457585 1.2458928 1.2857904 1.3358325 1.3914220 1.3969695 1.4033677 1.4530224 1.4713704 1.5504798 1.6543546 1.7078446 1.8400130 1.8909994 1.8995482 1.9220806 1.9653674 1.9997782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.575 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.587 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.72000 1.00000 8422 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843866 -3.3837935 -3.3812191 -3.3806311 -3.3765264 -3.3758476 -2.0033113 -2.0032357 -2.0032111 -2.0031485 -2.0031354 -2.0030485 -2.0023193 -2.0022633 -2.0022589 -2.0021383 -1.4578080 -0.4082337 -0.3960616 -0.3546534 -0.2466984 -0.1996537 0.2435180 0.2493724 0.3130854 0.3254398 0.3266491 0.3578174 0.3779857 0.4412457 0.4637916 0.4711940 0.4754473 0.4996277 0.5760288 0.5999696 0.6465788 0.6883154 0.7082162 0.8321626 0.8387744 0.8598238 0.8998237 0.9183227 1.0894640 1.1133524 1.1220125 1.1781893 1.1810101 1.1904018 1.1914110 1.2223130 1.2225480 1.2335650 1.2490809 1.2830011 1.3350122 1.3807365 1.4222392 1.4250690 1.4631717 1.4669209 1.5500657 1.6551627 1.7048996 1.8246376 1.8655060 1.8783308 1.9369455 1.9711813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.992 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.74000 1.00000 8423 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846070 -3.3837707 -3.3812389 -3.3804113 -3.3765493 -3.3758266 -2.0033241 -2.0032320 -2.0032110 -2.0031521 -2.0031484 -2.0030393 -2.0023142 -2.0022735 -2.0022664 -2.0021412 -1.4580234 -0.4034195 -0.3982931 -0.3565656 -0.2467904 -0.2012793 0.2478239 0.2508302 0.3117975 0.3246924 0.3259627 0.3601958 0.3749087 0.4426354 0.4646799 0.4741700 0.4791348 0.5028773 0.5688072 0.5959883 0.6402764 0.6938019 0.7082406 0.8242884 0.8426497 0.8673869 0.9081800 0.9320387 1.0756914 1.1195238 1.1204447 1.1564410 1.1774960 1.1883087 1.1905680 1.2097647 1.2131339 1.2330903 1.2522800 1.2801427 1.3330639 1.3699763 1.4371767 1.4458356 1.4699147 1.4883137 1.5507041 1.6573195 1.7004639 1.8074281 1.8313699 1.8660328 1.9479732 1.9700750 1.9802478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 866.945 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.76000 1.00000 8424 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847938 -3.3837517 -3.3812554 -3.3802253 -3.3765678 -3.3758096 -2.0033293 -2.0032299 -2.0032040 -2.0031610 -2.0031586 -2.0030386 -2.0023176 -2.0022728 -2.0022677 -2.0021410 -1.4582056 -0.4002039 -0.3984211 -0.3590575 -0.2467903 -0.2028462 0.2516908 0.2524176 0.3108091 0.3226569 0.3268640 0.3621885 0.3722741 0.4444163 0.4651730 0.4767712 0.4816599 0.5059034 0.5633053 0.5905047 0.6331990 0.6993061 0.7088123 0.8091825 0.8525927 0.8810826 0.9180517 0.9481978 1.0624881 1.1116835 1.1164176 1.1376479 1.1745827 1.1865664 1.1879190 1.2039687 1.2069221 1.2323090 1.2552884 1.2780872 1.3311765 1.3608499 1.4431187 1.4537569 1.4916906 1.5215646 1.5522890 1.6603613 1.6938140 1.7904643 1.8015551 1.8503247 1.9484736 1.9535588 1.9771272 1.9955223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.78000 1.00000 8425 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849440 -3.3837369 -3.3812692 -3.3800781 -3.3765826 -3.3757960 -2.0033477 -2.0032328 -2.0031983 -2.0031720 -2.0031673 -2.0030751 -2.0023192 -2.0022770 -2.0022703 -2.0021498 -1.4583509 -0.4017429 -0.3933928 -0.3620527 -0.2467437 -0.2042203 0.2539674 0.2548883 0.3101721 0.3206472 0.3279950 0.3637426 0.3701466 0.4466042 0.4651561 0.4788903 0.4828740 0.5085629 0.5601323 0.5840922 0.6265229 0.7049780 0.7095803 0.7950979 0.8613314 0.8975962 0.9296760 0.9659143 1.0509288 1.0885055 1.0985686 1.1400095 1.1697399 1.1860303 1.1864384 1.2004296 1.2029765 1.2304595 1.2577645 1.2768827 1.3295912 1.3537296 1.4467880 1.4553883 1.5207043 1.5490880 1.5625599 1.6619814 1.6850452 1.7757117 1.7785965 1.8262691 1.9351739 1.9484685 1.9717178 1.9889541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.80000 1.00000 8426 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850516 -3.3837258 -3.3812785 -3.3799703 -3.3765931 -3.3757859 -2.0033352 -2.0032297 -2.0031984 -2.0031749 -2.0031725 -2.0030657 -2.0022928 -2.0022851 -2.0022653 -2.0021420 -1.4584568 -0.4028703 -0.3885791 -0.3653682 -0.2466858 -0.2052868 0.2552852 0.2572585 0.3098863 0.3188515 0.3291251 0.3648405 0.3685888 0.4490647 0.4645520 0.4804724 0.4830442 0.5106838 0.5595358 0.5774488 0.6211358 0.7102745 0.7106096 0.7830887 0.8683180 0.9121352 0.9456338 0.9836838 1.0427397 1.0569075 1.0820533 1.1446978 1.1642836 1.1866133 1.1872082 1.1978678 1.2007171 1.2282664 1.2601091 1.2767948 1.3284324 1.3487425 1.4492985 1.4566856 1.5496958 1.5528596 1.5963122 1.6529873 1.6825408 1.7637626 1.7644425 1.7960647 1.9320933 1.9334377 1.9637970 1.9930190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 802.747 Mflops Seclr4(Backtransform (CPU)) : 0.030 286.613 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.82000 1.00000 8427 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3851168 -3.3837191 -3.3812843 -3.3799051 -3.3765989 -3.3757798 -2.0033341 -2.0032233 -2.0031880 -2.0031713 -2.0031595 -2.0030662 -2.0022916 -2.0022805 -2.0022532 -2.0021335 -1.4585211 -0.4035578 -0.3845201 -0.3685102 -0.2466411 -0.2059616 0.2561745 0.2587061 0.3098526 0.3175428 0.3299624 0.3654889 0.3676365 0.4513182 0.4635439 0.4814462 0.4827557 0.5120664 0.5612598 0.5712931 0.6176487 0.7107346 0.7152499 0.7745012 0.8729214 0.9206354 0.9680195 0.9983468 1.0256633 1.0405772 1.0645013 1.1481883 1.1599199 1.1874838 1.1895185 1.1951931 1.1994640 1.2263612 1.2617737 1.2768099 1.3276971 1.3459720 1.4508086 1.4577315 1.5540681 1.5767514 1.6273358 1.6335917 1.6860179 1.7558284 1.7574393 1.7670882 1.9200774 1.9352393 1.9546305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.904 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.16000 0.84000 1.00000 8428 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851391 -3.3837172 -3.3812860 -3.3798818 -3.3766007 -3.3757777 -2.0033039 -2.0032250 -2.0031878 -2.0031615 -2.0031583 -2.0030719 -2.0022702 -2.0022679 -2.0022464 -2.0021266 -1.4585427 -0.4037889 -0.3826722 -0.3700491 -0.2466246 -0.2061923 0.2564903 0.2591887 0.3098813 0.3170485 0.3302743 0.3656996 0.3673256 0.4523364 0.4629626 0.4817846 0.4825899 0.5125483 0.5636357 0.5674337 0.6164416 0.7108941 0.7171611 0.7712524 0.8745391 0.9232561 0.9919490 0.9990720 1.0042123 1.0460472 1.0512844 1.1496110 1.1580858 1.1882146 1.1922371 1.1927982 1.1988992 1.2256204 1.2622419 1.2766866 1.3273811 1.3450641 1.4514734 1.4581415 1.5544582 1.5942496 1.6181735 1.6416939 1.6879420 1.7530471 1.7533023 1.7555367 1.9151212 1.9391298 1.9487952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 778.672 Mflops Seclr4(Backtransform (CPU)) : 0.010 919.496 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.72000 8429 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3849969 -3.3799916 -3.3799916 -3.3767336 -3.3756603 -2.0032670 -2.0032670 -2.0032575 -2.0031603 -2.0031271 -2.0031271 -2.0023255 -2.0022888 -2.0022710 -2.0021963 -1.4607797 -0.4176051 -0.3577165 -0.3577165 -0.2695100 -0.2112010 0.2292320 0.2799936 0.3045533 0.3045533 0.3516828 0.3847797 0.3847797 0.4499757 0.4800403 0.4969161 0.5291605 0.5291605 0.5407230 0.5686847 0.6415802 0.7066107 0.7066107 0.7986742 0.8903876 0.9325174 0.9765326 0.9868322 0.9868322 0.9932524 1.0261231 1.0559265 1.0559265 1.1688073 1.1832917 1.1932945 1.1932945 1.2575846 1.2692725 1.2692725 1.3271709 1.4049750 1.5233857 1.5233857 1.5540844 1.5867241 1.5945096 1.6362734 1.6362734 1.7482208 1.7649143 1.7808630 1.7808630 1.8521662 1.8679575 1.8679575 1.9455647 1.9547358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 675.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.74000 8430 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849922 -3.3849918 -3.3799963 -3.3799959 -3.3767327 -3.3756613 -2.0032692 -2.0032677 -2.0032001 -2.0031385 -2.0031348 -2.0031255 -2.0022809 -2.0022702 -2.0022546 -2.0021833 -1.4607601 -0.4178314 -0.3581548 -0.3576878 -0.2674239 -0.2127390 0.2305561 0.2790837 0.3044166 0.3045832 0.3518333 0.3843534 0.3847787 0.4498761 0.4818137 0.4967947 0.5279154 0.5286256 0.5424213 0.5647730 0.6425977 0.7054034 0.7060192 0.7994393 0.8922768 0.9322993 0.9706901 0.9870336 0.9929807 0.9957150 1.0249838 1.0539402 1.0561705 1.1693070 1.1834985 1.1936677 1.1941530 1.2586714 1.2699581 1.2701888 1.3253364 1.4100875 1.5224056 1.5250169 1.5562479 1.5829199 1.5953758 1.6382371 1.6420542 1.7489149 1.7667822 1.7755139 1.7794558 1.8497964 1.8628981 1.8633130 1.9447010 1.9502125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 888.461 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.76000 8431 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849771 -3.3849766 -3.3800116 -3.3800097 -3.3767288 -3.3756642 -2.0032553 -2.0032521 -2.0031672 -2.0031360 -2.0031148 -2.0031101 -2.0022575 -2.0022495 -2.0022389 -2.0021694 -1.4607026 -0.4177597 -0.3594415 -0.3576043 -0.2649960 -0.2140302 0.2321754 0.2776870 0.3043799 0.3050472 0.3522718 0.3827367 0.3844281 0.4499952 0.4836989 0.4963868 0.5247218 0.5263854 0.5461943 0.5615281 0.6444289 0.7030263 0.7055025 0.8018854 0.8968002 0.9270853 0.9610196 0.9797674 0.9994719 1.0035284 1.0273935 1.0547663 1.0619909 1.1704799 1.1835860 1.1937279 1.1950095 1.2597270 1.2699006 1.2715002 1.3251036 1.4150190 1.5141014 1.5210884 1.5579995 1.5791851 1.5986421 1.6383933 1.6538222 1.7451675 1.7677967 1.7719022 1.7873483 1.8489063 1.8587271 1.8601919 1.9484214 1.9502918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.040 225.332 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.76000 8432 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849988 -3.3849740 -3.3800128 -3.3799892 -3.3767317 -3.3756621 -2.0032707 -2.0032494 -2.0031983 -2.0031392 -2.0031324 -2.0031144 -2.0023022 -2.0022758 -2.0022429 -2.0021762 -1.4607405 -0.4180323 -0.3583169 -0.3579290 -0.2653749 -0.2142615 0.2318310 0.2781925 0.3043306 0.3045970 0.3519785 0.3839512 0.3847297 0.4497976 0.4836333 0.4966588 0.5263672 0.5286988 0.5437393 0.5610087 0.6436301 0.7038281 0.7058480 0.8001829 0.8942063 0.9319146 0.9675744 0.9883563 0.9903479 1.0027412 1.0236197 1.0524746 1.0566153 1.1697300 1.1837268 1.1941042 1.1945293 1.2598277 1.2695551 1.2718028 1.3235865 1.4154180 1.5166230 1.5331766 1.5570047 1.5783619 1.5952075 1.6402199 1.6475237 1.7501325 1.7631743 1.7700524 1.7843176 1.8480203 1.8555872 1.8614400 1.9437148 1.9458457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.78000 8433 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849555 -3.3849517 -3.3800378 -3.3800339 -3.3767231 -3.3756694 -2.0032719 -2.0032656 -2.0031679 -2.0031480 -2.0031477 -2.0030865 -2.0023043 -2.0022736 -2.0022363 -2.0021668 -1.4606082 -0.4173882 -0.3615081 -0.3574673 -0.2623583 -0.2150024 0.2340388 0.2758463 0.3044496 0.3059113 0.3529858 0.3799799 0.3837093 0.4502592 0.4855438 0.4956993 0.5208885 0.5229426 0.5506852 0.5588075 0.6470897 0.6996775 0.7051023 0.8057291 0.9026055 0.9202086 0.9504884 0.9679107 1.0020979 1.0129927 1.0342920 1.0593743 1.0714313 1.1718995 1.1831393 1.1932317 1.1957910 1.2595323 1.2689847 1.2721064 1.3264592 1.4196626 1.5033025 1.5131312 1.5541175 1.5745289 1.6059930 1.6359064 1.6686143 1.7339168 1.7707409 1.7790667 1.7959760 1.8501313 1.8568597 1.8579013 1.9507979 1.9583827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.78000 8434 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849960 -3.3849474 -3.3800398 -3.3799922 -3.3767269 -3.3756651 -2.0032607 -2.0032567 -2.0031884 -2.0031424 -2.0031325 -2.0031049 -2.0022765 -2.0022688 -2.0022400 -2.0021615 -1.4606831 -0.4179331 -0.3594982 -0.3579375 -0.2630225 -0.2155055 0.2333883 0.2768238 0.3043230 0.3050631 0.3524107 0.3823537 0.3843259 0.4499379 0.4855297 0.4962484 0.5232280 0.5268606 0.5469416 0.5579719 0.6455096 0.7011018 0.7057336 0.8025587 0.8987537 0.9265431 0.9591341 0.9808472 0.9954474 1.0105147 1.0254871 1.0536118 1.0633103 1.1708745 1.1841750 1.1941504 1.1950421 1.2602700 1.2690344 1.2726799 1.3235572 1.4204773 1.5064748 1.5335967 1.5572089 1.5738415 1.5964660 1.6406211 1.6587456 1.7457953 1.7611194 1.7703637 1.7929388 1.8478093 1.8506537 1.8605478 1.9444305 1.9481035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.010 898.747 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.80000 8435 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849232 -3.3849153 -3.3800753 -3.3800676 -3.3767155 -3.3756763 -2.0032811 -2.0032648 -2.0031845 -2.0031683 -2.0031423 -2.0030887 -2.0023074 -2.0022808 -2.0022475 -2.0021661 -1.4604783 -0.4167184 -0.3642639 -0.3572790 -0.2596620 -0.2155809 0.2360970 0.2736417 0.3046357 0.3071233 0.3539795 0.3761913 0.3826442 0.4505745 0.4870386 0.4947160 0.5168569 0.5190881 0.5554667 0.5564546 0.6504705 0.6957247 0.7048674 0.8106393 0.9030610 0.9188531 0.9397232 0.9548781 1.0003311 1.0225956 1.0447533 1.0680478 1.0827594 1.1738450 1.1816180 1.1926643 1.1963983 1.2586875 1.2672303 1.2723762 1.3292175 1.4238446 1.4919904 1.5027147 1.5457482 1.5686776 1.6156472 1.6292287 1.6847569 1.7224158 1.7728857 1.7945465 1.8033953 1.8542736 1.8569488 1.8588500 1.9552718 1.9699003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.80000 8436 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849848 -3.3849122 -3.3800770 -3.3800055 -3.3767214 -3.3756704 -2.0032696 -2.0032605 -2.0031907 -2.0031519 -2.0031364 -2.0031100 -2.0022848 -2.0022727 -2.0022495 -2.0021633 -1.4605888 -0.4175329 -0.3615378 -0.3578100 -0.2605004 -0.2163939 0.2351814 0.2750148 0.3044082 0.3059407 0.3531215 0.3796062 0.3835835 0.4502275 0.4873104 0.4955541 0.5194881 0.5236418 0.5510280 0.5555014 0.6482465 0.6975047 0.7056340 0.8062961 0.9046487 0.9195277 0.9487032 0.9687985 1.0015419 1.0149122 1.0330845 1.0584751 1.0736659 1.1722791 1.1835616 1.1932938 1.1956475 1.2600701 1.2675823 1.2728189 1.3251319 1.4251464 1.4950129 1.5272754 1.5524482 1.5688238 1.6021447 1.6379872 1.6732148 1.7340296 1.7627415 1.7807856 1.8003951 1.8472639 1.8507484 1.8604374 1.9460178 1.9564952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 651.504 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.80000 8437 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850054 -3.3849100 -3.3800785 -3.3799835 -3.3767238 -3.3756682 -2.0032734 -2.0032660 -2.0031784 -2.0031476 -2.0031354 -2.0031101 -2.0022930 -2.0022672 -2.0022406 -2.0021634 -1.4606258 -0.4178061 -0.3600315 -0.3585662 -0.2607946 -0.2166674 0.2348770 0.2755097 0.3043863 0.3054617 0.3528324 0.3808531 0.3838196 0.4501008 0.4873533 0.4958401 0.5202368 0.5259253 0.5489560 0.5551895 0.6474340 0.6977122 0.7064182 0.8047546 0.9034597 0.9210558 0.9518629 0.9866463 0.9872435 1.0196118 1.0238208 1.0549883 1.0708314 1.1718613 1.1843495 1.1941266 1.1948472 1.2608086 1.2675516 1.2733411 1.3237351 1.4255978 1.4948507 1.5433273 1.5534477 1.5675536 1.5937681 1.6425965 1.6677203 1.7485944 1.7493652 1.7752058 1.7998714 1.8446347 1.8483780 1.8623759 1.9427889 1.9516486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.82000 8438 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848818 -3.3848707 -3.3801225 -3.3801108 -3.3767057 -3.3756853 -2.0032961 -2.0032669 -2.0031969 -2.0031722 -2.0031418 -2.0030911 -2.0023107 -2.0022852 -2.0022613 -2.0021660 -1.4603149 -0.4157551 -0.3676070 -0.3570421 -0.2570619 -0.2156966 0.2382767 0.2711622 0.3049365 0.3086122 0.3552465 0.3715057 0.3812430 0.4508199 0.4876783 0.4934651 0.5127482 0.5157290 0.5544469 0.5603596 0.6543103 0.6916343 0.7048141 0.8162287 0.8950379 0.9222928 0.9290749 0.9463763 0.9952609 1.0329778 1.0569778 1.0795069 1.0952301 1.1761987 1.1791380 1.1921104 1.1968871 1.2574959 1.2651142 1.2725673 1.3331045 1.4273832 1.4807508 1.4909554 1.5351153 1.5622065 1.6177546 1.6253438 1.7008445 1.7134692 1.7790999 1.8008187 1.8189958 1.8579363 1.8593336 1.8690119 1.9617360 1.9832208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 906.500 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.82000 8439 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849631 -3.3848669 -3.3801242 -3.3800294 -3.3767145 -3.3756775 -2.0032898 -2.0032678 -2.0032023 -2.0031694 -2.0031493 -2.0030924 -2.0023084 -2.0022862 -2.0022545 -2.0021668 -1.4604590 -0.4168337 -0.3642738 -0.3576218 -0.2579612 -0.2168484 0.2371630 0.2728530 0.3046043 0.3071645 0.3541069 0.3758205 0.3824964 0.4505674 0.4886199 0.4945827 0.5155523 0.5199942 0.5531415 0.5557889 0.6517178 0.6933536 0.7056264 0.8110507 0.9042559 0.9185564 0.9385101 0.9555632 1.0020460 1.0209906 1.0442128 1.0671842 1.0859775 1.1742892 1.1822287 1.1922953 1.1963642 1.2592410 1.2658221 1.2726886 1.3281458 1.4292789 1.4832878 1.5175661 1.5430523 1.5630180 1.6105363 1.6319413 1.6888390 1.7230229 1.7657232 1.7960509 1.8053884 1.8489636 1.8568110 1.8623640 1.9502889 1.9678101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.82000 8440 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850061 -3.3848627 -3.3801278 -3.3799850 -3.3767182 -3.3756734 -2.0032713 -2.0032650 -2.0031893 -2.0031536 -2.0031402 -2.0031103 -2.0022880 -2.0022767 -2.0022597 -2.0021624 -1.4605316 -0.4173778 -0.3617615 -0.3587104 -0.2584459 -0.2174348 0.2366027 0.2737911 0.3045178 0.3062765 0.3535289 0.3782089 0.3829971 0.4504179 0.4889502 0.4951529 0.5166852 0.5234830 0.5518729 0.5531524 0.6502005 0.6935624 0.7070650 0.8081961 0.9091211 0.9144169 0.9417002 0.9754255 0.9958065 1.0197121 1.0316028 1.0597071 1.0820303 1.1733267 1.1838563 1.1931806 1.1952344 1.2606826 1.2654665 1.2736711 1.3254976 1.4301986 1.4826922 1.5427760 1.5468014 1.5620242 1.5957757 1.6416169 1.6799924 1.7365266 1.7519398 1.7865394 1.8034120 1.8449347 1.8512759 1.8645098 1.9438247 1.9594634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.84000 8441 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848315 -3.3848165 -3.3801790 -3.3801632 -3.3766941 -3.3756963 -2.0033062 -2.0032681 -2.0031945 -2.0031844 -2.0031446 -2.0030946 -2.0023137 -2.0022864 -2.0022673 -2.0021664 -1.4601203 -0.4145067 -0.3714332 -0.3567599 -0.2546992 -0.2152953 0.2404960 0.2684959 0.3053586 0.3103156 0.3567840 0.3660851 0.3795266 0.4508880 0.4869351 0.4919510 0.5086122 0.5136019 0.5529333 0.5652717 0.6581341 0.6880057 0.7049606 0.8221243 0.8852925 0.9146978 0.9187867 0.9523931 0.9881128 1.0448327 1.0696542 1.0926002 1.1083331 1.1754342 1.1787497 1.1920973 1.1972279 1.2555647 1.2631999 1.2733321 1.3378057 1.4298319 1.4699894 1.4788004 1.5231280 1.5558401 1.6017877 1.6338464 1.7075941 1.7167654 1.7894739 1.8002922 1.8396256 1.8615485 1.8668653 1.8852037 1.9700450 1.9975045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.84000 8442 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849320 -3.3848128 -3.3801810 -3.3800629 -3.3767047 -3.3756865 -2.0033037 -2.0032722 -2.0032108 -2.0031747 -2.0031525 -2.0030964 -2.0023159 -2.0022939 -2.0022693 -2.0021677 -1.4602956 -0.4158405 -0.3676005 -0.3573828 -0.2555595 -0.2167989 0.2392632 0.2704264 0.3049157 0.3086623 0.3553653 0.3711413 0.3810797 0.4508385 0.4888992 0.4933391 0.5116510 0.5168373 0.5514412 0.5604277 0.6556387 0.6891050 0.7057512 0.8164246 0.8957395 0.9184759 0.9335008 0.9454471 0.9973063 1.0307040 1.0564891 1.0785349 1.0992185 1.1765061 1.1797041 1.1915461 1.1968309 1.2577968 1.2636857 1.2730158 1.3321942 1.4325027 1.4717392 1.5061539 1.5314227 1.5566738 1.6139568 1.6266422 1.7027920 1.7162677 1.7722365 1.8002147 1.8201693 1.8534830 1.8640110 1.8715981 1.9568226 1.9810168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.734 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 909.092 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.84000 8443 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3848058 -3.3801862 -3.3799967 -3.3767111 -3.3756804 -2.0032810 -2.0032683 -2.0032102 -2.0031672 -2.0031523 -2.0031125 -2.0022937 -2.0022914 -2.0022669 -2.0021672 -1.4604020 -0.4166508 -0.3643892 -0.3585869 -0.2561279 -0.2177274 0.2385174 0.2717408 0.3047359 0.3074455 0.3545025 0.3745079 0.3818680 0.4507853 0.4899034 0.4941949 0.5129391 0.5204815 0.5509238 0.5560478 0.6536392 0.6890623 0.7076531 0.8124910 0.9028493 0.9184721 0.9329294 0.9625549 1.0033495 1.0179304 1.0429417 1.0678508 1.0949761 1.1754020 1.1827427 1.1919460 1.1956320 1.2599162 1.2632833 1.2736014 1.3286326 1.4339826 1.4707327 1.5338435 1.5368096 1.5573486 1.6029738 1.6369909 1.6936002 1.7259386 1.7556621 1.7996264 1.8053402 1.8497762 1.8593512 1.8682491 1.9476268 1.9703813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.84000 8444 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850188 -3.3848037 -3.3801882 -3.3799745 -3.3767129 -3.3756786 -2.0032833 -2.0032745 -2.0031972 -2.0031606 -2.0031548 -2.0031009 -2.0022950 -2.0022846 -2.0022456 -2.0021555 -1.4604376 -0.4169226 -0.3626768 -0.3596155 -0.2563269 -0.2180410 0.2382656 0.2722094 0.3047147 0.3069700 0.3542071 0.3757268 0.3820652 0.4507619 0.4901981 0.4944857 0.5133251 0.5220738 0.5511404 0.5538788 0.6529142 0.6888978 0.7085489 0.8111073 0.9057893 0.9173533 0.9316684 0.9841555 0.9868641 1.0238925 1.0325766 1.0639521 1.0937307 1.1749174 1.1839041 1.1922399 1.1953890 1.2610286 1.2628924 1.2738154 1.3274269 1.4344900 1.4703545 1.5370637 1.5536718 1.5542633 1.5922580 1.6437772 1.6888265 1.7354297 1.7445195 1.7973154 1.8014756 1.8506960 1.8539515 1.8694749 1.9441862 1.9667241 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.86000 8445 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847724 -3.3847531 -3.3802449 -3.3802251 -3.3766801 -3.3757091 -2.0033129 -2.0032695 -2.0032041 -2.0031888 -2.0031487 -2.0030942 -2.0023179 -2.0022944 -2.0022845 -2.0021663 -1.4598977 -0.4129850 -0.3756415 -0.3564370 -0.2526794 -0.2143562 0.2426508 0.2657207 0.3059047 0.3121789 0.3585777 0.3601269 0.3775224 0.4506875 0.4847517 0.4901654 0.5044667 0.5127686 0.5522104 0.5701327 0.6611275 0.6856689 0.7053082 0.8279217 0.8756432 0.9015052 0.9090169 0.9662836 0.9796971 1.0584144 1.0821050 1.1063819 1.1216474 1.1707096 1.1812033 1.1923434 1.1973217 1.2527688 1.2615516 1.2742013 1.3429969 1.4301762 1.4598132 1.4675766 1.5104125 1.5501952 1.5824359 1.6403410 1.7041717 1.7328402 1.7987849 1.8027753 1.8569284 1.8681733 1.8808773 1.9039968 1.9803876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.86000 8446 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848908 -3.3847489 -3.3802466 -3.3801057 -3.3766929 -3.3756973 -2.0033090 -2.0032717 -2.0032056 -2.0031810 -2.0031529 -2.0030962 -2.0023178 -2.0022934 -2.0022740 -2.0021667 -1.4601012 -0.4145621 -0.3714138 -0.3570970 -0.2534298 -0.2161969 0.2414027 0.2678217 0.3053503 0.3103727 0.3568951 0.3657307 0.3793523 0.4509310 0.4876659 0.4918322 0.5077938 0.5149019 0.5501991 0.5652108 0.6594660 0.6854128 0.7060292 0.8220027 0.8860698 0.9085438 0.9252435 0.9517858 0.9902637 1.0426672 1.0689795 1.0914384 1.1129295 1.1759480 1.1792434 1.1914972 1.1971988 1.2554636 1.2623098 1.2736555 1.3370732 1.4340691 1.4612442 1.4939586 1.5188664 1.5505862 1.6012824 1.6324741 1.7054715 1.7232984 1.7828518 1.7982115 1.8397234 1.8604817 1.8715394 1.8887360 1.9657647 1.9952815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 664.597 Mflops Seclr4(Backtransform (CPU)) : 0.020 458.445 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.86000 8447 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3847400 -3.3802540 -3.3800189 -3.3767015 -3.3756894 -2.0032997 -2.0032750 -2.0032172 -2.0031757 -2.0031574 -2.0031131 -2.0023182 -2.0023035 -2.0022840 -2.0021729 -1.4602388 -0.4156307 -0.3676527 -0.3583647 -0.2539880 -0.2174789 0.2405542 0.2694378 0.3050586 0.3088925 0.3557398 0.3698993 0.3804350 0.4510831 0.4896331 0.4929682 0.5092754 0.5178829 0.5494005 0.5602805 0.6573482 0.6847629 0.7082063 0.8171533 0.8936086 0.9135345 0.9371898 0.9498076 1.0024304 1.0241488 1.0547814 1.0785313 1.1085906 1.1774440 1.1805127 1.1912086 1.1960516 1.2574490 1.2620869 1.2737901 1.3327942 1.4360479 1.4599244 1.5188481 1.5282360 1.5515910 1.6099784 1.6300356 1.7035382 1.7220362 1.7620802 1.7968424 1.8233185 1.8560905 1.8705298 1.8766857 1.9540360 1.9834245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.010 906.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.86000 8448 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850211 -3.3847356 -3.3802574 -3.3799743 -3.3767052 -3.3756855 -2.0032801 -2.0032746 -2.0032066 -2.0031678 -2.0031565 -2.0030999 -2.0022970 -2.0022789 -2.0022480 -2.0021520 -1.4603082 -0.4161700 -0.3648107 -0.3599223 -0.2542879 -0.2181353 0.2401242 0.2703271 0.3049809 0.3080085 0.3551596 0.3721995 0.3808565 0.4511598 0.4906016 0.4935548 0.5097532 0.5201053 0.5496258 0.5566449 0.6560856 0.6841825 0.7098723 0.8145300 0.8975234 0.9192591 0.9282272 0.9731138 0.9968918 1.0207920 1.0410156 1.0713709 1.1068798 1.1770131 1.1830474 1.1912958 1.1955497 1.2594761 1.2613321 1.2740680 1.3306901 1.4370564 1.4591957 1.5236917 1.5468952 1.5556979 1.5961458 1.6421655 1.6994095 1.7268988 1.7465091 1.7962472 1.8128088 1.8574405 1.8639772 1.8753851 1.9471817 1.9773667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 0.88000 8449 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847047 -3.3846817 -3.3803198 -3.3802953 -3.3766641 -3.3757239 -2.0033197 -2.0032726 -2.0032058 -2.0031900 -2.0031516 -2.0030995 -2.0023256 -2.0022939 -2.0022886 -2.0021665 -1.4596504 -0.4112056 -0.3801352 -0.3560779 -0.2510542 -0.2129071 0.2446129 0.2629086 0.3065740 0.3141572 0.3538628 0.3606300 0.3752604 0.4501533 0.4816739 0.4881240 0.5003156 0.5125162 0.5526384 0.5748773 0.6623048 0.6854848 0.7058423 0.8330712 0.8670225 0.8879643 0.8999262 0.9705233 0.9825981 1.0735792 1.0941151 1.1202855 1.1348993 1.1653623 1.1837721 1.1930519 1.1972426 1.2494584 1.2599251 1.2751700 1.3486232 1.4266227 1.4504788 1.4593950 1.4973078 1.5456374 1.5612059 1.6449156 1.7023745 1.7499527 1.7979995 1.8168394 1.8688482 1.8790714 1.9026048 1.9230517 1.9930429 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.86000 0.88000 8450 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848408 -3.3846765 -3.3803213 -3.3801579 -3.3766791 -3.3757101 -2.0033136 -2.0032731 -2.0032016 -2.0031920 -2.0031515 -2.0030975 -2.0023203 -2.0023035 -2.0022785 -2.0021662 -1.4598786 -0.4130110 -0.3756123 -0.3567694 -0.2516621 -0.2150369 0.2434760 0.2651163 0.3059062 0.3122388 0.3586769 0.3597881 0.3773425 0.4507470 0.4850341 0.4900586 0.5038677 0.5141655 0.5498178 0.5699805 0.6621882 0.6832920 0.7064571 0.8273020 0.8767236 0.8964234 0.9141305 0.9653145 0.9826448 1.0565516 1.0811765 1.1051180 1.1265961 1.1711722 1.1817477 1.1919033 1.1973314 1.2522523 1.2612086 1.2744490 1.3424200 1.4319637 1.4534772 1.4818415 1.5058699 1.5453950 1.5828925 1.6391393 1.7031089 1.7374432 1.7959062 1.7966805 1.8560783 1.8696529 1.8857140 1.9076368 1.9769472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 750.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 916.890 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.88000 0.88000 8451 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849479 -3.3846654 -3.3803304 -3.3800504 -3.3766898 -3.3757002 -2.0033125 -2.0032761 -2.0032062 -2.0031833 -2.0031585 -2.0030947 -2.0023147 -2.0023038 -2.0022779 -2.0021658 -1.4600445 -0.4143267 -0.3714191 -0.3580793 -0.2521452 -0.2166548 0.2426324 0.2669632 0.3054946 0.3105549 0.3572463 0.3645542 0.3787092 0.4511961 0.4877785 0.4914830 0.5057445 0.5162971 0.5484356 0.5647394 0.6604674 0.6815959 0.7087464 0.8216092 0.8846656 0.9024920 0.9354440 0.9512670 0.9961375 1.0361442 1.0667347 1.0908696 1.1225016 1.1761717 1.1804209 1.1912211 1.1967015 1.2543525 1.2613699 1.2741614 1.3377744 1.4337776 1.4528417 1.5031178 1.5188337 1.5459250 1.6055199 1.6302066 1.7032969 1.7300391 1.7726252 1.7930976 1.8426875 1.8649333 1.8788997 1.8937531 1.9629147 1.9977005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 919.496 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.88000 8452 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850136 -3.3846587 -3.3803358 -3.3799849 -3.3766962 -3.3756943 -2.0033054 -2.0032774 -2.0032142 -2.0031756 -2.0031668 -2.0031142 -2.0023202 -2.0023045 -2.0022855 -2.0021729 -1.4601453 -0.4151265 -0.3678564 -0.3598491 -0.2524607 -0.2176629 0.2421143 0.2682091 0.3053285 0.3093340 0.3563688 0.3677419 0.3793863 0.4514880 0.4896326 0.4923545 0.5062534 0.5183958 0.5484271 0.5601232 0.6589296 0.6803701 0.7109785 0.8177920 0.8894911 0.9083309 0.9395007 0.9603226 1.0061472 1.0178957 1.0516507 1.0812490 1.1203684 1.1785274 1.1810485 1.1910030 1.1953912 1.2555035 1.2613615 1.2741986 1.3349068 1.4344859 1.4525337 1.5080934 1.5404815 1.5504191 1.6051051 1.6358544 1.7054521 1.7252259 1.7515774 1.7902611 1.8312578 1.8636031 1.8783186 1.8836678 1.9529350 1.9904234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.010 911.687 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.88000 8453 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850353 -3.3846564 -3.3803377 -3.3799624 -3.3766980 -3.3756923 -2.0032975 -2.0032758 -2.0032162 -2.0031703 -2.0031634 -2.0030998 -2.0022992 -2.0022912 -2.0022527 -2.0021547 -1.4601790 -0.4153948 -0.3660407 -0.3610557 -0.2525709 -0.2180048 0.2419405 0.2686527 0.3053047 0.3088706 0.3560775 0.3688851 0.3795620 0.4515908 0.4902982 0.4926532 0.5062917 0.5192839 0.5488346 0.5580316 0.6583511 0.6799237 0.7118645 0.8164674 0.8910965 0.9114731 0.9346437 0.9826546 0.9884076 1.0237189 1.0415674 1.0778963 1.1198255 1.1787347 1.1822982 1.1909231 1.1952747 1.2563679 1.2611130 1.2741158 1.3339893 1.4347246 1.4524619 1.5092307 1.5439774 1.5638097 1.5930181 1.6449280 1.7071715 1.7217074 1.7433737 1.7894767 1.8264825 1.8657864 1.8738029 1.8831250 1.9491598 1.9880218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1859.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 747.922 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.909 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.82000 0.90000 8454 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846286 -3.3846004 -3.3804038 -3.3803747 -3.3766462 -3.3757403 -2.0033248 -2.0032740 -2.0032120 -2.0032018 -2.0031560 -2.0030995 -2.0023274 -2.0023050 -2.0023006 -2.0021656 -1.4593821 -0.4091880 -0.3848237 -0.3556883 -0.2498157 -0.2110300 0.2462295 0.2601263 0.3073704 0.3162103 0.3475721 0.3629234 0.3727760 0.4492592 0.4783441 0.4858311 0.4961583 0.5120078 0.5545012 0.5794539 0.6615248 0.6873179 0.7065342 0.8365101 0.8608015 0.8753280 0.8916379 0.9609331 1.0000574 1.0894710 1.1060254 1.1339508 1.1476137 1.1592884 1.1860691 1.1944233 1.1967130 1.2456672 1.2584342 1.2763204 1.3544174 1.4179624 1.4419959 1.4556864 1.4841973 1.5379333 1.5433542 1.6477459 1.7015985 1.7686167 1.7983369 1.8297861 1.8790969 1.8948518 1.9267085 1.9407306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.84000 0.90000 8455 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847818 -3.3845956 -3.3804045 -3.3802194 -3.3766631 -3.3757247 -2.0033194 -2.0032730 -2.0032025 -2.0031904 -2.0031505 -2.0030965 -2.0023223 -2.0023036 -2.0022800 -2.0021653 -1.4596314 -0.4112029 -0.3800993 -0.3564050 -0.2502854 -0.2133704 0.2453551 0.2623842 0.3065855 0.3142168 0.3535279 0.3607297 0.3750776 0.4502200 0.4816619 0.4880265 0.4998648 0.5138061 0.5506866 0.5746666 0.6626546 0.6837666 0.7070186 0.8316813 0.8685992 0.8842608 0.9039378 0.9700447 0.9851400 1.0721693 1.0928144 1.1190024 1.1400102 1.1655175 1.1842334 1.1928580 1.1972999 1.2487300 1.2599665 1.2753355 1.3481652 1.4243717 1.4496869 1.4708700 1.4927636 1.5416203 1.5623388 1.6442063 1.7014948 1.7530913 1.7951127 1.8112840 1.8694243 1.8804443 1.9069764 1.9263894 1.9907700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.86000 0.90000 8456 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849092 -3.3845824 -3.3804153 -3.3800915 -3.3766758 -3.3757129 -2.0033186 -2.0032759 -2.0032022 -2.0031871 -2.0031575 -2.0030939 -2.0023172 -2.0023038 -2.0022802 -2.0021651 -1.4598223 -0.4127516 -0.3755793 -0.3577450 -0.2506652 -0.2152728 0.2446494 0.2643926 0.3060481 0.3123787 0.3586173 0.3590616 0.3767127 0.4510225 0.4846676 0.4897329 0.5021796 0.5155700 0.5484060 0.5692880 0.6615341 0.6809943 0.7092778 0.8251738 0.8768080 0.8911620 0.9237677 0.9643015 0.9895436 1.0504677 1.0784474 1.1041935 1.1360911 1.1712925 1.1825812 1.1920132 1.1969470 1.2507034 1.2606917 1.2746832 1.3431708 1.4252091 1.4511020 1.4878557 1.5085755 1.5414021 1.5899663 1.6368729 1.7006056 1.7418235 1.7866066 1.7907400 1.8593879 1.8760080 1.8914772 1.9125621 1.9745862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1963.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 785.318 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.075 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.88000 0.90000 8457 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849954 -3.3845732 -3.3804231 -3.3800054 -3.3766847 -3.3757049 -2.0033210 -2.0032772 -2.0032229 -2.0031853 -2.0031710 -2.0031121 -2.0023227 -2.0023060 -2.0022992 -2.0021722 -1.4599514 -0.4138017 -0.3714986 -0.3596169 -0.2509388 -0.2166114 0.2441578 0.2659269 0.3057730 0.3108872 0.3578396 0.3625293 0.3776584 0.4516270 0.4871325 0.4908933 0.5029408 0.5173280 0.5478233 0.5640477 0.6598692 0.6790934 0.7118554 0.8201043 0.8826574 0.8973749 0.9472052 0.9528847 1.0038347 1.0268595 1.0627896 1.0929209 1.1338061 1.1759340 1.1816036 1.1915702 1.1956764 1.2515880 1.2610063 1.2743029 1.3397722 1.4250329 1.4519593 1.4922216 1.5338908 1.5434415 1.6110675 1.6289113 1.7022757 1.7343652 1.7608390 1.7854881 1.8505820 1.8722170 1.8880194 1.8997467 1.9616405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.90000 8458 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850397 -3.3845689 -3.3804263 -3.3799602 -3.3766883 -3.3757009 -2.0032922 -2.0032755 -2.0032093 -2.0031732 -2.0031631 -2.0030978 -2.0022998 -2.0022849 -2.0022536 -2.0021510 -1.4600165 -0.4143318 -0.3684558 -0.3615261 -0.2510832 -0.2173013 0.2439051 0.2667677 0.3056971 0.3100123 0.3572552 0.3646482 0.3780396 0.4519596 0.4886204 0.4915023 0.5028742 0.5185091 0.5483490 0.5603577 0.6587916 0.6781410 0.7134631 0.8174086 0.8856402 0.9017721 0.9451987 0.9726604 0.9990869 1.0209371 1.0481300 1.0869626 1.1329482 1.1787482 1.1816682 1.1914506 1.1953015 1.2525238 1.2613074 1.2743894 1.3381484 1.4248947 1.4524811 1.4938488 1.5400255 1.5629159 1.5991303 1.6426170 1.7089842 1.7227022 1.7451541 1.7831894 1.8435183 1.8726982 1.8884981 1.8921375 1.9540885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 977.488 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.592 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.80000 0.92000 8459 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845435 -3.3845104 -3.3804962 -3.3804617 -3.3766262 -3.3757578 -2.0033207 -2.0032715 -2.0032030 -2.0031922 -2.0031576 -2.0030936 -2.0023232 -2.0023068 -2.0022888 -2.0021606 -1.4590971 -0.4069560 -0.3896224 -0.3552737 -0.2489088 -0.2088480 0.2473102 0.2574422 0.3082927 0.3183089 0.3415694 0.3654550 0.3701090 0.4480301 0.4751585 0.4833080 0.4919925 0.5107874 0.5578359 0.5838143 0.6596888 0.6898270 0.7073306 0.8368452 0.8580424 0.8649407 0.8842858 0.9511870 1.0180852 1.1034406 1.1195817 1.1470403 1.1529908 1.1599044 1.1883432 1.1959705 1.1969408 1.2419750 1.2568467 1.2776112 1.3604781 1.4059746 1.4343119 1.4550580 1.4717358 1.5154090 1.5414374 1.6495486 1.7014630 1.7890124 1.8007461 1.8411460 1.8894713 1.9152027 1.9477835 1.9576907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.788 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.92000 8460 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847138 -3.3845058 -3.3804962 -3.3802900 -3.3766452 -3.3757406 -2.0033192 -2.0032697 -2.0032056 -2.0031821 -2.0031487 -2.0030925 -2.0023211 -2.0023030 -2.0022801 -2.0021642 -1.4593633 -0.4091576 -0.3847836 -0.3560095 -0.2492693 -0.2113019 0.2468818 0.2596946 0.3073887 0.3162695 0.3472494 0.3630194 0.3725939 0.4493201 0.4781692 0.4857481 0.4958165 0.5130215 0.5530371 0.5792158 0.6610932 0.6863284 0.7076739 0.8341886 0.8627827 0.8729713 0.8950753 0.9616272 1.0013961 1.0889077 1.1039878 1.1327167 1.1528217 1.1591966 1.1864979 1.1945154 1.1970501 1.2450362 1.2586051 1.2763745 1.3541160 1.4131336 1.4470228 1.4624838 1.4798831 1.5392401 1.5409575 1.6476418 1.7007404 1.7703800 1.7959078 1.8251277 1.8818605 1.8949057 1.9305181 1.9432654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 989.826 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.84000 0.92000 8461 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848606 -3.3844911 -3.3805087 -3.3801424 -3.3766602 -3.3757272 -2.0033234 -2.0032738 -2.0032018 -2.0031944 -2.0031546 -2.0030928 -2.0023186 -2.0023049 -2.0022809 -2.0021640 -1.4595753 -0.4109218 -0.3800341 -0.3573695 -0.2495500 -0.2134104 0.2464774 0.2617974 0.3067209 0.3143197 0.3524618 0.3610379 0.3744725 0.4504836 0.4810061 0.4877281 0.4985021 0.5149453 0.5496589 0.5738466 0.6600127 0.6833371 0.7097841 0.8271212 0.8707691 0.8805268 0.9129666 0.9703876 0.9906862 1.0665580 1.0896141 1.1179923 1.1491456 1.1653423 1.1845525 1.1934393 1.1969982 1.2469049 1.2598617 1.2753361 1.3487873 1.4135385 1.4512404 1.4739859 1.4977485 1.5385969 1.5708933 1.6431188 1.6988467 1.7546606 1.7889330 1.8035868 1.8739998 1.8869823 1.9107021 1.9304805 1.9895446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1859.964 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 747.922 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.075 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.92000 8462 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849683 -3.3844800 -3.3805182 -3.3800352 -3.3766709 -3.3757174 -2.0033265 -2.0032767 -2.0032170 -2.0031905 -2.0031698 -2.0031103 -2.0023257 -2.0023052 -2.0023025 -2.0021713 -1.4597294 -0.4122088 -0.3755718 -0.3592978 -0.2497568 -0.2150272 0.2461506 0.2635485 0.3063213 0.3126162 0.3567427 0.3595790 0.3756883 0.4514627 0.4835850 0.4891843 0.4996815 0.5166257 0.5481716 0.5682401 0.6579517 0.6812457 0.7124892 0.8207365 0.8777505 0.8871515 0.9353168 0.9654626 0.9980569 1.0413558 1.0739137 1.1058240 1.1467819 1.1708324 1.1832063 1.1929271 1.1959667 1.2476532 1.2606178 1.2746537 1.3449523 1.4128544 1.4530235 1.4773543 1.5253292 1.5387260 1.6014446 1.6330670 1.6982738 1.7444297 1.7748140 1.7831296 1.8678087 1.8845543 1.8981914 1.9177505 1.9737737 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 1139.521 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 1.08000 0.88000 0.92000 8463 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850341 -3.3844733 -3.3805237 -3.3799690 -3.3766774 -3.3757115 -2.0033135 -2.0032784 -2.0032114 -2.0031861 -2.0031764 -2.0030985 -2.0023055 -2.0022988 -2.0022711 -2.0021587 -1.4598230 -0.4129915 -0.3717721 -0.3615283 -0.2498855 -0.2160420 0.2459399 0.2647254 0.3061643 0.3113938 0.3586737 0.3596314 0.3763023 0.4521345 0.4855892 0.4900905 0.4996685 0.5178929 0.5483594 0.5634548 0.6562186 0.6800766 0.7145930 0.8165669 0.8822489 0.8923461 0.9572602 0.9602513 1.0100862 1.0180705 1.0576750 1.0979027 1.1456635 1.1748351 1.1827601 1.1927768 1.1953317 1.2482022 1.2612147 1.2744272 1.3427181 1.4123083 1.4541576 1.4789534 1.5372442 1.5549095 1.6101431 1.6344450 1.7020038 1.7355420 1.7503947 1.7780977 1.8622207 1.8806292 1.8990917 1.9070162 1.9624218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 447.125 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.90000 0.92000 8464 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850559 -3.3844710 -3.3805252 -3.3799464 -3.3766787 -3.3757094 -2.0032856 -2.0032754 -2.0032017 -2.0031750 -2.0031642 -2.0030957 -2.0023003 -2.0022788 -2.0022540 -2.0021470 -1.4598544 -0.4132540 -0.3699116 -0.3628574 -0.2499295 -0.2163877 0.2458680 0.2651429 0.3061401 0.3109363 0.3583853 0.3606514 0.3764756 0.4523780 0.4863986 0.4904009 0.4994623 0.5183780 0.5488708 0.5613611 0.6555630 0.6797081 0.7153722 0.8151318 0.8837904 0.8944508 0.9539879 0.9828150 0.9908522 1.0243277 1.0474503 1.0951659 1.1453221 1.1764723 1.1828801 1.1927828 1.1949598 1.2484633 1.2615080 1.2745849 1.3420037 1.4121015 1.4545668 1.4794875 1.5375325 1.5731788 1.5962003 1.6463069 1.7086650 1.7219498 1.7442507 1.7766038 1.8587405 1.8811984 1.9012713 1.9017305 1.9581486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 1133.561 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.78000 0.94000 8465 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844499 -3.3844125 -3.3805957 -3.3805558 -3.3766039 -3.3757774 -2.0033161 -2.0032661 -2.0031958 -2.0031820 -2.0031464 -2.0030770 -2.0023192 -2.0022770 -2.0022739 -2.0021509 -1.4587997 -0.4045391 -0.3944516 -0.3548406 -0.2482531 -0.2065043 0.2476374 0.2549378 0.3093350 0.3204180 0.3361930 0.3672266 0.3682939 0.4465489 0.4722791 0.4805689 0.4878113 0.5087927 0.5624242 0.5879145 0.6576317 0.6916305 0.7081566 0.8351638 0.8514586 0.8639109 0.8779862 0.9414928 1.0363218 1.1126982 1.1336096 1.1499393 1.1595866 1.1713088 1.1905133 1.1950499 1.2010345 1.2388188 1.2554610 1.2793133 1.3667098 1.3927260 1.4271054 1.4560447 1.4607579 1.4923712 1.5414118 1.6508211 1.7018729 1.8054283 1.8110618 1.8516753 1.9002567 1.9390765 1.9596742 1.9769367 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 892.109 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.94000 8466 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846376 -3.3844090 -3.3805951 -3.3803698 -3.3766248 -3.3757589 -2.0033250 -2.0032685 -2.0031990 -2.0031861 -2.0031510 -2.0030942 -2.0023254 -2.0022880 -2.0022807 -2.0021564 -1.4590784 -0.4068988 -0.3895809 -0.3555892 -0.2485442 -0.2089701 0.2478618 0.2571191 0.3083088 0.3183586 0.3412578 0.3655466 0.3699300 0.4480730 0.4749042 0.4832335 0.4917359 0.5114718 0.5568017 0.5835789 0.6587182 0.6893163 0.7083557 0.8342131 0.8584218 0.8648340 0.8877691 0.9521055 1.0190939 1.1042990 1.1162303 1.1456849 1.1528722 1.1647410 1.1881590 1.1957151 1.1978785 1.2413347 1.2569700 1.2775666 1.3602133 1.4002539 1.4424114 1.4577544 1.4679331 1.5185550 1.5390441 1.6496971 1.7005644 1.7892521 1.7986907 1.8374512 1.8935368 1.9142829 1.9508049 1.9593188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 688.455 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.682 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.94000 8467 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848032 -3.3843915 -3.3806096 -3.3802023 -3.3766415 -3.3757431 -2.0033236 -2.0032670 -2.0031932 -2.0031804 -2.0031520 -2.0030879 -2.0023174 -2.0022997 -2.0022741 -2.0021541 -1.4593074 -0.4088572 -0.3846912 -0.3569602 -0.2487491 -0.2111919 0.2479533 0.2592474 0.3075108 0.3163415 0.3462308 0.3633018 0.3720224 0.4495453 0.4773672 0.4854804 0.4947369 0.5137882 0.5523287 0.5783643 0.6571965 0.6870248 0.7102126 0.8271434 0.8660759 0.8718974 0.9037048 0.9642359 1.0044952 1.0840438 1.1000361 1.1317957 1.1589261 1.1613975 1.1861639 1.1951826 1.1972952 1.2432350 1.2586924 1.2761457 1.3545445 1.4006377 1.4511279 1.4622385 1.4868085 1.5376481 1.5504083 1.6477548 1.6980701 1.7691034 1.7898717 1.8195798 1.8892144 1.8985187 1.9329764 1.9460631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.94000 8468 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849315 -3.3843783 -3.3806207 -3.3800743 -3.3766547 -3.3757313 -2.0033266 -2.0032669 -2.0031957 -2.0031889 -2.0031626 -2.0030887 -2.0023161 -2.0023035 -2.0022803 -2.0021597 -1.4594828 -0.4103645 -0.3799584 -0.3589191 -0.2488908 -0.2130117 0.2479647 0.2611407 0.3069793 0.3144802 0.3506431 0.3615549 0.3734967 0.4509034 0.4796853 0.4872335 0.4963635 0.5157095 0.5497331 0.5726035 0.6544590 0.6853544 0.7128514 0.8195340 0.8741717 0.8788007 0.9242469 0.9725355 0.9979964 1.0577442 1.0846459 1.1194579 1.1591361 1.1649365 1.1846618 1.1947408 1.1966000 1.2440098 1.2599364 1.2751335 1.3502214 1.3996948 1.4537588 1.4646473 1.5150685 1.5370102 1.5840262 1.6410852 1.6955253 1.7543995 1.7804817 1.7944782 1.8819621 1.8986583 1.9131373 1.9344454 1.9897058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1963.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 724.909 Mflops Seclr4(Backtransform (CPU)) : 0.020 456.112 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.94000 8469 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850187 -3.3843701 -3.3806285 -3.3799881 -3.3766635 -3.3757238 -2.0033310 -2.0032723 -2.0032132 -2.0031862 -2.0031744 -2.0031105 -2.0023273 -2.0023051 -2.0023018 -2.0021677 -1.4596015 -0.4113871 -0.3756548 -0.3613064 -0.2489817 -0.2143004 0.2479448 0.2625841 0.3067158 0.3129735 0.3540082 0.3603579 0.3743636 0.4519906 0.4817253 0.4884299 0.4966265 0.5171644 0.5491802 0.5671102 0.6518900 0.6843915 0.7152081 0.8138112 0.8806076 0.8842899 0.9480572 0.9692422 1.0073170 1.0303761 1.0679904 1.1102140 1.1575781 1.1698123 1.1838029 1.1942736 1.1955103 1.2439092 1.2608784 1.2746314 1.3473926 1.3987672 1.4553146 1.4658401 1.5360085 1.5448760 1.6143444 1.6285355 1.6963808 1.7456230 1.7626967 1.7751365 1.8796173 1.8925149 1.9081808 1.9232992 1.9749583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.403 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.94000 8470 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850622 -3.3843655 -3.3806319 -3.3799429 -3.3766673 -3.3757198 -2.0033003 -2.0032686 -2.0032008 -2.0031786 -2.0031638 -2.0030943 -2.0023009 -2.0022897 -2.0022561 -2.0021445 -1.4596614 -0.4119036 -0.3724999 -0.3634810 -0.2490263 -0.2149676 0.2479276 0.2633733 0.3066478 0.3120982 0.3558565 0.3597589 0.3747341 0.4526078 0.4830564 0.4890566 0.4962738 0.5179781 0.5498485 0.5633139 0.6503998 0.6839828 0.7165586 0.8108024 0.8841142 0.8875603 0.9645995 0.9736904 1.0021420 1.0222356 1.0526784 1.1053297 1.1571214 1.1727446 1.1840015 1.1945231 1.1949756 1.2442053 1.2615396 1.2746439 1.3460517 1.3982876 1.4561726 1.4668697 1.5362951 1.5707734 1.6043762 1.6431243 1.7009951 1.7328903 1.7460590 1.7714814 1.8756492 1.8893586 1.9121505 1.9155654 1.9660913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 0.96000 8471 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843501 -3.3843069 -3.3807019 -3.3806579 -3.3765806 -3.3757983 -2.0033040 -2.0032617 -2.0031986 -2.0031649 -2.0031420 -2.0030479 -2.0023133 -2.0022692 -2.0022533 -2.0021424 -1.4584947 -0.4019956 -0.3992154 -0.3543959 -0.2477631 -0.2041414 0.2469659 0.2527272 0.3104972 0.3225121 0.3317495 0.3643367 0.3712428 0.4449207 0.4696942 0.4776450 0.4835945 0.5061710 0.5678899 0.5917188 0.6557914 0.6918249 0.7089075 0.8342812 0.8426812 0.8685427 0.8728497 0.9320279 1.0543539 1.1178445 1.1328201 1.1629215 1.1710092 1.1824251 1.1919598 1.1933613 1.2069300 1.2358250 1.2537188 1.2810022 1.3724664 1.3796851 1.4194604 1.4522810 1.4578942 1.4693778 1.5426111 1.6516891 1.7026602 1.8119533 1.8344970 1.8617493 1.9105760 1.9647534 1.9649802 1.9925176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 293.161 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.78000 0.96000 8472 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3845515 -3.3843035 -3.3807018 -3.3804579 -3.3766033 -3.3757779 -2.0033168 -2.0032654 -2.0031991 -2.0031776 -2.0031501 -2.0030798 -2.0023185 -2.0022903 -2.0022673 -2.0021541 -1.4587812 -0.4044552 -0.3944126 -0.3551502 -0.2480245 -0.2065232 0.2480758 0.2547421 0.3093508 0.3204615 0.3358925 0.3670924 0.3683312 0.4465562 0.4719879 0.4805040 0.4876343 0.5091882 0.5616717 0.5877389 0.6563404 0.6914066 0.7089716 0.8331322 0.8505397 0.8639253 0.8825789 0.9424922 1.0371407 1.1142138 1.1300114 1.1481589 1.1589448 1.1758340 1.1898881 1.1946730 1.2017464 1.2379486 1.2555655 1.2791296 1.3662956 1.3867060 1.4359550 1.4532492 1.4603604 1.4966631 1.5399836 1.6511211 1.7009932 1.8024456 1.8110142 1.8486692 1.9051204 1.9370434 1.9617286 1.9781954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.482 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 0.96000 8473 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847367 -3.3842844 -3.3807174 -3.3802716 -3.3766221 -3.3757607 -2.0033239 -2.0032606 -2.0031945 -2.0031752 -2.0031493 -2.0030812 -2.0023141 -2.0022748 -2.0022675 -2.0021540 -1.4590228 -0.4065825 -0.3894648 -0.3565239 -0.2481845 -0.2087638 0.2488823 0.2568140 0.3084160 0.3184097 0.3402825 0.3658087 0.3693957 0.4482245 0.4740411 0.4830015 0.4909156 0.5118909 0.5562281 0.5828118 0.6541938 0.6904952 0.7104802 0.8260696 0.8590812 0.8684507 0.8966285 0.9552423 1.0214331 1.1016384 1.1100870 1.1446666 1.1527098 1.1727906 1.1875367 1.1952734 1.1994481 1.2396968 1.2573077 1.2772688 1.3601007 1.3870703 1.4496595 1.4533567 1.4764625 1.5293702 1.5384928 1.6508406 1.6981347 1.7852401 1.7931514 1.8341348 1.9044685 1.9133583 1.9537096 1.9597874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.040 221.130 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.82000 0.96000 8474 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848852 -3.3842695 -3.3807304 -3.3801236 -3.3766368 -3.3757470 -2.0033301 -2.0032594 -2.0031888 -2.0031806 -2.0031624 -2.0030853 -2.0023135 -2.0022772 -2.0022679 -2.0021546 -1.4592154 -0.4082900 -0.3845587 -0.3584969 -0.2482778 -0.2107009 0.2494355 0.2587698 0.3077443 0.3164400 0.3444898 0.3637813 0.3711065 0.4498957 0.4759342 0.4850351 0.4929679 0.5141895 0.5525019 0.5770826 0.6506740 0.6897789 0.7128782 0.8172972 0.8675003 0.8762339 0.9147863 0.9686082 1.0092049 1.0755389 1.0946535 1.1332353 1.1582909 1.1705417 1.1856238 1.1951625 1.1983517 1.2402303 1.2589031 1.2757675 1.3551551 1.3858997 1.4534856 1.4546234 1.5042296 1.5374751 1.5644692 1.6477869 1.6940976 1.7657777 1.7817419 1.8123705 1.8961447 1.9109338 1.9331075 1.9485339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.84000 0.96000 8475 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849934 -3.3842590 -3.3807399 -3.3800163 -3.3766473 -3.3757376 -2.0033340 -2.0032656 -2.0032012 -2.0031771 -2.0031728 -2.0031050 -2.0023263 -2.0022954 -2.0022707 -2.0021616 -1.4593555 -0.4095367 -0.3799105 -0.3609646 -0.2483292 -0.2121935 0.2497897 0.2604033 0.3073595 0.3147141 0.3480391 0.3622868 0.3722303 0.4514126 0.4776630 0.4865346 0.4936307 0.5159823 0.5509639 0.5711812 0.6471877 0.6894716 0.7152575 0.8099382 0.8747201 0.8832344 0.9367936 0.9766917 1.0064925 1.0468021 1.0782959 1.1234442 1.1637198 1.1688774 1.1846556 1.1945443 1.1975719 1.2398850 1.2603232 1.2749982 1.3516745 1.3846985 1.4540680 1.4571102 1.5334374 1.5372853 1.5996042 1.6374157 1.6924597 1.7532808 1.7718181 1.7833740 1.8924478 1.9111335 1.9177147 1.9381574 1.9919452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.842 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 0.96000 8476 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850585 -3.3842522 -3.3807455 -3.3799507 -3.3766543 -3.3757315 -2.0033270 -2.0032637 -2.0032030 -2.0031810 -2.0031757 -2.0030915 -2.0023006 -2.0022900 -2.0022653 -2.0021531 -1.4594405 -0.4102955 -0.3759633 -0.3635674 -0.2483542 -0.2131339 0.2499851 0.2615002 0.3072231 0.3134778 0.3504413 0.3613761 0.3728264 0.4525063 0.4790344 0.4874619 0.4933476 0.5171439 0.5513117 0.5661727 0.6447357 0.6894408 0.7169353 0.8051716 0.8797711 0.8879294 0.9616770 0.9753753 1.0156926 1.0195178 1.0613432 1.1169681 1.1670271 1.1686621 1.1845358 1.1944086 1.1970994 1.2395067 1.2612731 1.2746942 1.3496004 1.3839028 1.4546935 1.4588913 1.5367758 1.5620043 1.6173226 1.6327396 1.6946400 1.7459402 1.7520524 1.7681914 1.8921937 1.8985291 1.9234923 1.9292685 1.9789915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.848 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 0.96000 8477 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850803 -3.3842506 -3.3807473 -3.3799275 -3.3766561 -3.3757299 -2.0032932 -2.0032686 -2.0031938 -2.0031804 -2.0031649 -2.0030921 -2.0022838 -2.0022778 -2.0022487 -2.0021411 -1.4594691 -0.4105501 -0.3740910 -0.3649852 -0.2483617 -0.2134548 0.2500471 0.2618892 0.3072023 0.3130169 0.3512994 0.3610756 0.3730051 0.4529124 0.4795960 0.4877853 0.4930707 0.5175513 0.5519570 0.5639513 0.6438568 0.6894640 0.7175329 0.8035280 0.8816272 0.8895800 0.9736884 0.9846002 0.9936802 1.0269006 1.0507503 1.1147474 1.1674631 1.1694999 1.1849469 1.1943218 1.1968672 1.2395258 1.2616973 1.2748244 1.3489521 1.3836241 1.4550179 1.4595592 1.5367460 1.5812533 1.6015778 1.6474133 1.6972346 1.7338878 1.7463625 1.7662821 1.8888732 1.8981999 1.9249949 1.9269463 1.9737385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.050 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.193 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.490 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.74000 0.98000 8478 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3842434 -3.3841943 -3.3808171 -3.3807671 -3.3765554 -3.3758213 -2.0033028 -2.0032572 -2.0032023 -2.0031578 -2.0031347 -2.0030475 -2.0023137 -2.0022660 -2.0022554 -2.0021373 -1.4581867 -0.4039873 -0.3992234 -0.3539466 -0.2473593 -0.2018907 0.2451617 0.2508932 0.3117692 0.3245630 0.3284674 0.3613307 0.3744334 0.4432684 0.4673363 0.4745416 0.4793416 0.5031030 0.5738435 0.5952140 0.6543283 0.6900848 0.7094602 0.8331450 0.8373986 0.8689801 0.8746296 0.9229545 1.0717247 1.1193383 1.1258760 1.1778575 1.1809763 1.1907938 1.1931736 1.1975443 1.2145534 1.2336239 1.2514070 1.2826767 1.3651344 1.3801851 1.4106016 1.4464201 1.4476389 1.4609164 1.5446279 1.6523657 1.7039423 1.8202381 1.8591108 1.8719190 1.9188317 1.9657063 1.9921052 1.9991130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.472 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.76000 0.98000 8479 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3844581 -3.3841919 -3.3808152 -3.3805530 -3.3765798 -3.3757990 -2.0033055 -2.0032609 -2.0032026 -2.0031673 -2.0031453 -2.0030481 -2.0023138 -2.0022871 -2.0022672 -2.0021420 -1.4584762 -0.4018630 -0.3992040 -0.3546992 -0.2476270 -0.2041010 0.2472979 0.2526576 0.3105047 0.3225456 0.3314635 0.3641872 0.3712925 0.4448916 0.4693877 0.4775916 0.4835055 0.5063503 0.5672393 0.5916695 0.6542863 0.6918170 0.7094086 0.8332427 0.8421807 0.8645077 0.8807476 0.9330574 1.0550194 1.1198020 1.1301731 1.1594141 1.1701434 1.1866532 1.1913374 1.1931209 1.2073176 1.2353036 1.2538126 1.2806684 1.3712988 1.3741682 1.4279231 1.4458435 1.4598570 1.4756654 1.5421028 1.6520661 1.7019573 1.8096175 1.8328134 1.8592904 1.9159694 1.9600593 1.9688037 1.9930856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 869.445 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.78000 0.98000 8480 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846612 -3.3841710 -3.3808327 -3.3803492 -3.3766004 -3.3757803 -2.0033201 -2.0032567 -2.0031967 -2.0031580 -2.0031411 -2.0030710 -2.0023140 -2.0022698 -2.0022654 -2.0021487 -1.4587259 -0.4041259 -0.3942770 -0.3560676 -0.2477726 -0.2062721 0.2490320 0.2545778 0.3094299 0.3204960 0.3349583 0.3666243 0.3685428 0.4466073 0.4711048 0.4803111 0.4870648 0.5093451 0.5609814 0.5871806 0.6514890 0.6927453 0.7104759 0.8255785 0.8511907 0.8671480 0.8926734 0.9457619 1.0390445 1.1135819 1.1229902 1.1453366 1.1594849 1.1831174 1.1889080 1.1942635 1.2031910 1.2366402 1.2558601 1.2785873 1.3654408 1.3732909 1.4452730 1.4479693 1.4682626 1.5086583 1.5406303 1.6527103 1.6991205 1.7972553 1.8045102 1.8470737 1.9173979 1.9331900 1.9652299 1.9772195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1079.582 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.06000 0.80000 0.98000 8481 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848285 -3.3841536 -3.3808477 -3.3801824 -3.3766173 -3.3757647 -2.0033287 -2.0032550 -2.0031906 -2.0031796 -2.0031560 -2.0030746 -2.0023131 -2.0022738 -2.0022675 -2.0021496 -1.4589312 -0.4060100 -0.3892835 -0.3580414 -0.2478394 -0.2082407 0.2503581 0.2565062 0.3086126 0.3184643 0.3386114 0.3662363 0.3685510 0.4484538 0.4725820 0.4826095 0.4895244 0.5119957 0.5562117 0.5816591 0.6471736 0.6934557 0.7124722 0.8155039 0.8600013 0.8758115 0.9078618 0.9603171 1.0250326 1.0942728 1.1035288 1.1453961 1.1528892 1.1805651 1.1866472 1.1945022 1.2010979 1.2370401 1.2577949 1.2767994 1.3596075 1.3718346 1.4469088 1.4531579 1.4935288 1.5391249 1.5447969 1.6524514 1.6942135 1.7792898 1.7851408 1.8291724 1.9122341 1.9224689 1.9542666 1.9599759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 732.166 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.82000 0.98000 8482 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849583 -3.3841412 -3.3808591 -3.3800543 -3.3766296 -3.3757530 -2.0033363 -2.0032555 -2.0031900 -2.0031811 -2.0031678 -2.0030998 -2.0023243 -2.0022953 -2.0022716 -2.0021575 -1.4590886 -0.4074615 -0.3844111 -0.3605486 -0.2478613 -0.2098593 0.2513006 0.2582441 0.3080940 0.3165785 0.3419939 0.3644466 0.3699236 0.4503199 0.4738582 0.4844058 0.4906286 0.5141739 0.5536098 0.5755921 0.6427412 0.6942719 0.7146609 0.8063095 0.8677750 0.8849311 0.9270985 0.9745241 1.0153782 1.0645505 1.0881268 1.1369248 1.1573179 1.1786371 1.1853635 1.1941432 1.1998791 1.2363876 1.2594247 1.2755277 1.3552433 1.3703363 1.4477628 1.4557424 1.5229104 1.5391553 1.5808483 1.6468632 1.6900108 1.7619910 1.7735465 1.8021617 1.9040291 1.9274562 1.9327846 1.9509003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1034.946 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.848 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.10000 0.84000 0.98000 8483 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850447 -3.3841317 -3.3808666 -3.3799674 -3.3766382 -3.3757446 -2.0033301 -2.0032384 -2.0031906 -2.0031749 -2.0031720 -2.0030837 -2.0022934 -2.0022757 -2.0022692 -2.0021435 -1.4591951 -0.4084472 -0.3799655 -0.3633665 -0.2478626 -0.2110086 0.2519037 0.2595759 0.3078670 0.3150487 0.3446350 0.3632286 0.3707640 0.4519282 0.4749009 0.4856460 0.4905989 0.5157439 0.5532724 0.5698075 0.6392532 0.6951172 0.7164260 0.7995104 0.8737863 0.8918268 0.9502137 0.9826534 1.0158319 1.0345898 1.0709814 1.1296669 1.1618236 1.1778189 1.1852990 1.1941042 1.1992977 1.2354976 1.2608358 1.2750344 1.3523750 1.3692558 1.4488531 1.4577310 1.5390447 1.5518747 1.6158510 1.6320686 1.6902052 1.7522135 1.7645561 1.7718502 1.9040127 1.9120666 1.9366784 1.9416476 1.9967958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1264.934 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.040 222.924 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.12000 0.86000 0.98000 8484 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850883 -3.3841271 -3.3808705 -3.3799232 -3.3766431 -3.3757405 -2.0033120 -2.0032406 -2.0031953 -2.0031831 -2.0031747 -2.0030857 -2.0022854 -2.0022806 -2.0022606 -2.0021462 -1.4592488 -0.4089456 -0.3767575 -0.3657454 -0.2478594 -0.2116048 0.2521955 0.2603023 0.3078221 0.3141559 0.3460939 0.3626134 0.3711464 0.4528886 0.4755403 0.4862811 0.4901899 0.5165672 0.5542858 0.5656689 0.6373527 0.6956735 0.7173900 0.7958970 0.8771559 0.8954681 0.9758937 0.9831834 1.0055392 1.0264827 1.0550469 1.1256944 1.1642356 1.1774127 1.1855597 1.1937939 1.1989453 1.2348682 1.2615770 1.2749575 1.3508772 1.3686875 1.4494281 1.4588709 1.5390082 1.5779558 1.6111691 1.6428620 1.6924419 1.7433740 1.7483513 1.7627777 1.9008418 1.9071399 1.9346314 1.9428667 1.9864734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.452 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.72000 1.00000 8485 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3841302 -3.3840749 -3.3809413 -3.3808840 -3.3765295 -3.3758458 -2.0033281 -2.0032611 -2.0032110 -2.0031512 -2.0031362 -2.0030582 -2.0023431 -2.0022641 -2.0022620 -2.0021441 -1.4578807 -0.4085086 -0.3964634 -0.3534997 -0.2469723 -0.1998642 0.2423473 0.2493873 0.3131466 0.3264307 0.3265479 0.3582772 0.3778147 0.4416949 0.4651151 0.4712942 0.4750419 0.4997459 0.5798923 0.5983991 0.6532276 0.6867330 0.7096781 0.8266272 0.8411761 0.8664486 0.8817155 0.9144316 1.0879205 1.1136464 1.1226357 1.1842942 1.1873039 1.1893379 1.1931718 1.2204559 1.2235308 1.2326065 1.2486938 1.2842249 1.3525867 1.3865386 1.4005166 1.4239954 1.4468995 1.4650575 1.5471373 1.6529532 1.7057272 1.8301392 1.8814086 1.8851269 1.9215759 1.9642312 1.9976484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.144 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.318 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.74000 1.00000 8486 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3843576 -3.3840737 -3.3809373 -3.3806550 -3.3765547 -3.3758220 -2.0033124 -2.0032600 -2.0032024 -2.0031575 -2.0031357 -2.0030528 -2.0023288 -2.0022663 -2.0022569 -2.0021402 -1.4581684 -0.4039120 -0.3991369 -0.3542435 -0.2472784 -0.2018279 0.2454510 0.2508885 0.3117657 0.3245869 0.3281979 0.3611961 0.3744818 0.4432005 0.4670133 0.4744975 0.4793503 0.5031278 0.5731016 0.5953777 0.6526458 0.6903191 0.7095600 0.8345933 0.8358804 0.8637052 0.8830380 0.9239885 1.0722344 1.1220216 1.1227465 1.1753955 1.1790553 1.1906636 1.1922642 1.2008801 1.2145604 1.2333922 1.2514485 1.2821906 1.3592383 1.3790278 1.4179920 1.4381456 1.4585554 1.4617332 1.5449555 1.6528506 1.7035125 1.8184420 1.8556315 1.8699061 1.9243690 1.9663725 1.9900303 1.9996159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 842.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.660 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.76000 1.00000 8487 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845768 -3.3840512 -3.3809548 -3.3804349 -3.3765774 -3.3758010 -2.0033066 -2.0032540 -2.0032018 -2.0031428 -2.0031380 -2.0030383 -2.0023075 -2.0022681 -2.0022648 -2.0021400 -1.4584213 -0.4015214 -0.3990543 -0.3555987 -0.2474372 -0.2038488 0.2482011 0.2526093 0.3105518 0.3225747 0.3305764 0.3637527 0.3714875 0.4448227 0.4684961 0.4774361 0.4831947 0.5063256 0.5661639 0.5914799 0.6492665 0.6931836 0.7101140 0.8271778 0.8439601 0.8651343 0.8924376 0.9363096 1.0566131 1.1192362 1.1277168 1.1515967 1.1708762 1.1901582 1.1906416 1.1950692 1.2081013 1.2343561 1.2541626 1.2799590 1.3593261 1.3708373 1.4405925 1.4411535 1.4641208 1.4892033 1.5437831 1.6539190 1.7005919 1.8048501 1.8238327 1.8586452 1.9284312 1.9548374 1.9720572 1.9923044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.322 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.78000 1.00000 8488 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847638 -3.3840321 -3.3809721 -3.3802501 -3.3765962 -3.3757842 -2.0033319 -2.0032545 -2.0031986 -2.0031717 -2.0031552 -2.0030724 -2.0023145 -2.0022733 -2.0022703 -2.0021490 -1.4586348 -0.4035551 -0.3940515 -0.3575621 -0.2474997 -0.2057680 0.2504857 0.2544298 0.3095805 0.3205240 0.3333517 0.3658594 0.3689165 0.4466654 0.4696602 0.4799736 0.4860542 0.5092426 0.5604656 0.5863312 0.6442017 0.6956075 0.7115510 0.8155886 0.8532640 0.8743482 0.9045792 0.9510039 1.0419197 1.1105529 1.1128310 1.1432242 1.1616224 1.1873321 1.1883161 1.1941551 1.2042333 1.2344058 1.2561018 1.2777593 1.3577691 1.3635713 1.4422650 1.4518344 1.4833138 1.5239552 1.5433951 1.6551694 1.6954181 1.7903777 1.7950468 1.8438053 1.9306635 1.9333429 1.9682281 1.9747274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.484 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.80000 1.00000 8489 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849132 -3.3840164 -3.3809850 -3.3801021 -3.3766110 -3.3757699 -2.0033377 -2.0032257 -2.0031909 -2.0031782 -2.0031660 -2.0030715 -2.0023060 -2.0022750 -2.0022682 -2.0021494 -1.4588050 -0.4051880 -0.3890537 -0.3600817 -0.2475062 -0.2074343 0.2522516 0.2561869 0.3089203 0.3185371 0.3362037 0.3668374 0.3674654 0.4487101 0.4705277 0.4820610 0.4876183 0.5117689 0.5568285 0.5803100 0.6388396 0.6979430 0.7133514 0.8043775 0.8616966 0.8859867 0.9200983 0.9669984 1.0298175 1.0830217 1.0971849 1.1466568 1.1542684 1.1859049 1.1865903 1.1939005 1.2022881 1.2336444 1.2583285 1.2764576 1.3561469 1.3578706 1.4441211 1.4546370 1.5121085 1.5424210 1.5616101 1.6541244 1.6892572 1.7729337 1.7774390 1.8205700 1.9168077 1.9374123 1.9547533 1.9614704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 737.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.82000 1.00000 8490 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850211 -3.3840055 -3.3809947 -3.3799946 -3.3766212 -3.3757598 -2.0033385 -2.0032260 -2.0031879 -2.0031806 -2.0031723 -2.0030939 -2.0023164 -2.0022959 -2.0022716 -2.0021559 -1.4589289 -0.4063817 -0.3842927 -0.3630107 -0.2474890 -0.2087218 0.2534884 0.2576689 0.3085748 0.3167811 0.3387184 0.3653094 0.3685544 0.4507480 0.4711003 0.4836016 0.4879485 0.5137441 0.5556056 0.5740902 0.6342740 0.7001779 0.7149688 0.7952011 0.8686283 0.8958012 0.9401159 0.9817177 1.0228026 1.0520674 1.0806812 1.1425186 1.1556977 1.1852670 1.1856998 1.1934422 1.2010090 1.2321513 1.2600525 1.2755522 1.3538839 1.3548117 1.4453992 1.4566232 1.5413780 1.5428190 1.5979516 1.6443197 1.6869119 1.7588601 1.7668220 1.7899943 1.9136082 1.9262304 1.9523498 1.9526372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.506 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.000 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.12000 0.84000 1.00000 8491 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850863 -3.3839988 -3.3810007 -3.3799291 -3.3766281 -3.3757538 -2.0033321 -2.0032308 -2.0031909 -2.0031881 -2.0031740 -2.0030808 -2.0022897 -2.0022794 -2.0022717 -2.0021442 -1.4590042 -0.4071088 -0.3802651 -0.3659125 -0.2474698 -0.2095341 0.2542178 0.2586679 0.3084789 0.3155147 0.3404580 0.3643785 0.3691655 0.4523513 0.4713927 0.4845538 0.4875975 0.5150140 0.5564747 0.5686144 0.6312516 0.7019035 0.7160550 0.7891516 0.8733183 0.9019407 0.9642964 0.9899416 1.0217058 1.0257802 1.0632352 1.1377214 1.1587379 1.1851137 1.1859591 1.1932783 1.2003030 1.2308154 1.2612316 1.2753000 1.3514936 1.3539922 1.4465419 1.4580599 1.5430303 1.5691165 1.6252945 1.6303810 1.6888536 1.7516713 1.7577119 1.7625620 1.9117826 1.9159323 1.9441578 1.9595099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 292.995 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.14000 0.86000 1.00000 8492 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3851081 -3.3839965 -3.3810023 -3.3799058 -3.3766293 -3.3757517 -2.0032982 -2.0032255 -2.0031780 -2.0031726 -2.0031569 -2.0030787 -2.0022663 -2.0022650 -2.0022459 -2.0021273 -1.4590294 -0.4073527 -0.3784001 -0.3673976 -0.2474619 -0.2098114 0.2544580 0.2590229 0.3084802 0.3150415 0.3410844 0.3640733 0.3693606 0.4529798 0.4714772 0.4848866 0.4873668 0.5154570 0.5576121 0.5659343 0.6301973 0.7025664 0.7164347 0.7870273 0.8749995 0.9040105 0.9875778 0.9914504 0.9964779 1.0334449 1.0518395 1.1360335 1.1599607 1.1851915 1.1866224 1.1934333 1.2001144 1.2304359 1.2618496 1.2754422 1.3508332 1.3537141 1.4470865 1.4586006 1.5431206 1.5879173 1.6090196 1.6460349 1.6902893 1.7439484 1.7496293 1.7595386 1.9064913 1.9183222 1.9399847 1.9637593 1.9979985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 791.890 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.76000 8493 MATRIX SIZE 701 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3849969 -3.3799908 -3.3799908 -3.3767333 -3.3756603 -2.0032677 -2.0032677 -2.0032160 -2.0031321 -2.0031159 -2.0031159 -2.0023248 -2.0022730 -2.0022704 -2.0021903 -1.4607786 -0.4183055 -0.3577147 -0.3577147 -0.2657659 -0.2144947 0.2314766 0.2787087 0.3042069 0.3042069 0.3516855 0.3851117 0.3851117 0.4495680 0.4835541 0.4969327 0.5299067 0.5299067 0.5407231 0.5603674 0.6428053 0.7054566 0.7054566 0.7984203 0.8913715 0.9384446 0.9764287 0.9903960 0.9903960 0.9951611 1.0217651 1.0499640 1.0499640 1.1689391 1.1836559 1.1943110 1.1943110 1.2606351 1.2705054 1.2705054 1.3220176 1.4158098 1.5325693 1.5325693 1.5537709 1.5775412 1.5952418 1.6408302 1.6408302 1.7481171 1.7690241 1.7690241 1.7770326 1.8470410 1.8576267 1.8576267 1.9378388 1.9424248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.766 Mflops Seclr4(Backtransform (CPU)) : 0.110 81.939 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.78000 8494 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849917 -3.3849911 -3.3799962 -3.3799956 -3.3767319 -3.3756612 -2.0032554 -2.0032543 -2.0031967 -2.0031465 -2.0031429 -2.0031343 -2.0022883 -2.0022650 -2.0022578 -2.0021720 -1.4607590 -0.4184815 -0.3581491 -0.3576865 -0.2637295 -0.2160185 0.2327004 0.2778380 0.3040951 0.3042753 0.3518374 0.3846560 0.3850866 0.4495025 0.4854461 0.4967952 0.5285089 0.5292878 0.5425340 0.5567144 0.6438105 0.7042588 0.7049486 0.7991897 0.8932379 0.9379361 0.9710468 0.9884163 0.9960052 0.9988097 1.0210946 1.0482565 1.0508891 1.1695718 1.1842856 1.1945379 1.1947614 1.2610720 1.2707996 1.2714159 1.3203817 1.4213197 1.5300330 1.5337016 1.5574505 1.5730530 1.5952864 1.6421889 1.6471362 1.7483266 1.7624270 1.7641228 1.7856335 1.8458089 1.8534047 1.8535238 1.9369502 1.9378030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.80000 8495 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849771 -3.3849766 -3.3800116 -3.3800099 -3.3767285 -3.3756642 -2.0032566 -2.0032555 -2.0031675 -2.0031458 -2.0031361 -2.0031126 -2.0022781 -2.0022498 -2.0022382 -2.0021611 -1.4607017 -0.4183552 -0.3594257 -0.3576032 -0.2614213 -0.2172298 0.2341910 0.2764647 0.3040877 0.3047951 0.3522715 0.3829971 0.3846973 0.4496619 0.4873905 0.4963897 0.5251494 0.5269140 0.5464193 0.5538323 0.6457391 0.7017827 0.7045518 0.8016137 0.8977772 0.9323663 0.9613417 0.9787497 1.0018605 1.0068232 1.0246064 1.0498118 1.0583033 1.1706950 1.1844228 1.1943319 1.1956584 1.2613973 1.2702909 1.2723134 1.3205861 1.4265070 1.5204562 1.5290117 1.5599525 1.5686612 1.5972030 1.6413489 1.6597741 1.7413090 1.7611974 1.7661470 1.7951155 1.8449520 1.8508925 1.8516938 1.9365591 1.9415801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.512 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 893.596 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.80000 8496 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849980 -3.3849738 -3.3800128 -3.3799892 -3.3767303 -3.3756621 -2.0032688 -2.0032509 -2.0031902 -2.0031385 -2.0031308 -2.0031144 -2.0022956 -2.0022714 -2.0022431 -2.0021592 -1.4607395 -0.4186308 -0.3583079 -0.3579279 -0.2617454 -0.2175116 0.2338609 0.2769904 0.3040302 0.3043275 0.3519795 0.3842351 0.3849942 0.4494556 0.4873716 0.4966619 0.5268682 0.5292699 0.5438962 0.5532377 0.6448270 0.7026143 0.7049476 0.7999397 0.8951269 0.9372325 0.9674691 0.9906754 0.9916855 1.0061109 1.0200769 1.0468073 1.0523498 1.1700406 1.1846338 1.1950142 1.1952630 1.2616817 1.2703782 1.2725359 1.3189646 1.4269762 1.5235391 1.5417324 1.5580630 1.5683758 1.5941276 1.6445490 1.6522428 1.7484097 1.7552647 1.7624327 1.7927818 1.8446062 1.8467685 1.8528801 1.9330577 1.9360883 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 730.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.82000 8497 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849555 -3.3849502 -3.3800378 -3.3800339 -3.3767231 -3.3756693 -2.0032703 -2.0032637 -2.0031616 -2.0031456 -2.0031428 -2.0030870 -2.0023033 -2.0022740 -2.0022348 -2.0021647 -1.4606074 -0.4179257 -0.3614804 -0.3574662 -0.2589802 -0.2180450 0.2359099 0.2746478 0.3041937 0.3057277 0.3529831 0.3801966 0.3839439 0.4499768 0.4891756 0.4957026 0.5212134 0.5234399 0.5509726 0.5515070 0.6485956 0.6982271 0.7043094 0.8054410 0.9038625 0.9250171 0.9505785 0.9653704 1.0034870 1.0152102 1.0330504 1.0558413 1.0692958 1.1722621 1.1841431 1.1933222 1.1965338 1.2612567 1.2690669 1.2728910 1.3224974 1.4312597 1.5092725 1.5203518 1.5550632 1.5634075 1.6041133 1.6369812 1.6757462 1.7299948 1.7607532 1.7790396 1.8023661 1.8474199 1.8494597 1.8529360 1.9388431 1.9501838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.96000 0.82000 8498 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849960 -3.3849479 -3.3800399 -3.3799922 -3.3767275 -3.3756652 -2.0032647 -2.0032585 -2.0031902 -2.0031504 -2.0031389 -2.0031087 -2.0022847 -2.0022764 -2.0022418 -2.0021654 -1.4606823 -0.4184766 -0.3594816 -0.3579357 -0.2595333 -0.2186541 0.2352789 0.2756524 0.3040495 0.3048462 0.3524098 0.3826044 0.3845536 0.4496351 0.4892950 0.4962512 0.5236103 0.5272907 0.5471495 0.5505996 0.6468041 0.6997459 0.7049989 0.8023023 0.8996963 0.9314511 0.9585404 0.9808129 0.9978597 1.0127882 1.0231593 1.0486516 1.0605758 1.1710259 1.1846624 1.1946108 1.1957294 1.2618342 1.2693892 1.2731317 1.3193838 1.4322209 1.5127651 1.5409425 1.5581831 1.5639055 1.5941392 1.6441171 1.6640967 1.7408110 1.7529311 1.7680265 1.8005175 1.8430994 1.8449964 1.8531901 1.9317528 1.9403774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.464 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.687 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.84000 8499 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849232 -3.3849153 -3.3800753 -3.3800677 -3.3767155 -3.3756764 -2.0032823 -2.0032661 -2.0031831 -2.0031681 -2.0031423 -2.0030901 -2.0023076 -2.0022824 -2.0022477 -2.0021653 -1.4604776 -0.4171954 -0.3642262 -0.3572781 -0.2565649 -0.2183802 0.2378048 0.2724740 0.3044113 0.3070083 0.3539737 0.3763632 0.3828400 0.4503412 0.4903772 0.4947200 0.5171023 0.5198225 0.5495424 0.5557734 0.6522671 0.6939483 0.7042436 0.8103376 0.9059854 0.9216516 0.9395479 0.9515594 1.0007485 1.0237807 1.0446201 1.0659104 1.0819795 1.1742308 1.1829019 1.1921038 1.1970446 1.2601385 1.2667620 1.2729941 1.3257922 1.4353660 1.4979413 1.5093473 1.5449315 1.5572002 1.6137292 1.6279771 1.6927287 1.7199102 1.7636078 1.7943122 1.8068465 1.8493434 1.8532959 1.8592438 1.9436300 1.9617049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.664 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.84000 8500 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849848 -3.3849123 -3.3800770 -3.3800055 -3.3767220 -3.3756705 -2.0032710 -2.0032627 -2.0031922 -2.0031535 -2.0031462 -2.0031123 -2.0022870 -2.0022822 -2.0022498 -2.0021670 -1.4605880 -0.4180182 -0.3615114 -0.3578082 -0.2572363 -0.2193562 0.2369190 0.2738827 0.3041682 0.3057853 0.3531186 0.3798144 0.3837764 0.4499722 0.4909615 0.4955571 0.5197966 0.5240573 0.5484426 0.5513843 0.6497404 0.6959343 0.7050576 0.8060311 0.9058280 0.9238749 0.9477338 0.9675796 1.0035182 1.0152931 1.0326671 1.0548035 1.0723624 1.1725674 1.1843948 1.1932543 1.1962469 1.2615507 1.2675239 1.2732637 1.3215228 1.4369152 1.5010681 1.5334559 1.5528451 1.5578603 1.6000464 1.6396544 1.6797086 1.7296813 1.7537701 1.7809249 1.8047050 1.8440794 1.8481284 1.8551718 1.9337082 1.9488259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 670.952 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.84000 8501 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850054 -3.3849100 -3.3800785 -3.3799835 -3.3767251 -3.3756683 -2.0032703 -2.0032688 -2.0031847 -2.0031586 -2.0031424 -2.0030992 -2.0022963 -2.0022745 -2.0022271 -2.0021635 -1.4606250 -0.4182943 -0.3600081 -0.3585651 -0.2574730 -0.2196854 0.2366249 0.2743910 0.3041330 0.3052988 0.3528319 0.3810916 0.3839936 0.4498377 0.4910987 0.4958458 0.5205455 0.5262416 0.5482560 0.5491752 0.6488433 0.6961272 0.7059293 0.8045077 0.9043928 0.9254086 0.9502026 0.9874125 0.9892762 1.0209222 1.0220435 1.0504595 1.0696180 1.1721420 1.1848318 1.1942300 1.1959515 1.2622834 1.2679823 1.2736902 1.3200609 1.4374442 1.5009604 1.5510508 1.5521152 1.5584002 1.5904281 1.6468688 1.6723567 1.7413103 1.7431112 1.7749536 1.8045104 1.8422767 1.8452389 1.8561005 1.9302228 1.9443040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.86000 8502 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848819 -3.3848707 -3.3801225 -3.3801108 -3.3767057 -3.3756854 -2.0032973 -2.0032680 -2.0031956 -2.0031723 -2.0031418 -2.0030922 -2.0023109 -2.0022867 -2.0022616 -2.0021653 -1.4603142 -0.4161701 -0.3675635 -0.3570412 -0.2543323 -0.2181625 0.2398112 0.2700398 0.3047477 0.3085606 0.3552381 0.3716375 0.3813994 0.4506371 0.4903751 0.4934696 0.5129351 0.5170587 0.5479442 0.5606630 0.6565156 0.6893904 0.7043744 0.8159442 0.8989106 0.9220938 0.9286611 0.9443718 0.9950762 1.0336797 1.0572483 1.0783829 1.0956063 1.1766391 1.1806204 1.1910861 1.1974576 1.2585610 1.2645637 1.2730917 1.3301707 1.4385631 1.4868426 1.4970528 1.5326042 1.5507493 1.6144001 1.6234563 1.7091871 1.7125027 1.7706119 1.7994243 1.8200104 1.8513503 1.8606567 1.8732158 1.9508891 1.9750970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.040 227.273 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.92000 0.86000 8503 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849632 -3.3848675 -3.3801242 -3.3800294 -3.3767145 -3.3756776 -2.0032910 -2.0032705 -2.0032017 -2.0031693 -2.0031522 -2.0030956 -2.0023128 -2.0022875 -2.0022552 -2.0021666 -1.4604583 -0.4172587 -0.3642395 -0.3576202 -0.2550148 -0.2195300 0.2387320 0.2717671 0.3043978 0.3070701 0.3541015 0.3759854 0.3826545 0.4503598 0.4918797 0.4945869 0.5158402 0.5206943 0.5467013 0.5559271 0.6535150 0.6914600 0.7052078 0.8107887 0.9072559 0.9203596 0.9376662 0.9536547 1.0026680 1.0213104 1.0444970 1.0647627 1.0858431 1.1745727 1.1834774 1.1916360 1.1969781 1.2605613 1.2653673 1.2730034 1.3250999 1.4408399 1.4892464 1.5232279 1.5416846 1.5515758 1.6091372 1.6310836 1.6962474 1.7204348 1.7570392 1.7959270 1.8062491 1.8463840 1.8564594 1.8616474 1.9385281 1.9602793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.86000 8504 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850061 -3.3848627 -3.3801279 -3.3799850 -3.3767187 -3.3756735 -2.0032728 -2.0032664 -2.0031932 -2.0031562 -2.0031470 -2.0031126 -2.0022885 -2.0022872 -2.0022598 -2.0021660 -1.4605309 -0.4178080 -0.3617326 -0.3587085 -0.2553854 -0.2202292 0.2381912 0.2727283 0.3042935 0.3061670 0.3535255 0.3784169 0.3831302 0.4501976 0.4924933 0.4951557 0.5169380 0.5238512 0.5464604 0.5523106 0.6518462 0.6916868 0.7067772 0.8079629 0.9105408 0.9176927 0.9396409 0.9759547 0.9977481 1.0181610 1.0321874 1.0560738 1.0819438 1.1736326 1.1847061 1.1928887 1.1958766 1.2620751 1.2653277 1.2738251 1.3223884 1.4419448 1.4886347 1.5446939 1.5474200 1.5537141 1.5932836 1.6449221 1.6849432 1.7308635 1.7448221 1.7874255 1.8033344 1.8461383 1.8502089 1.8598926 1.9315609 1.9524676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.401 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.525 Mflops Seclr4(Backtransform (CPU)) : 0.020 451.956 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.88000 8505 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848315 -3.3848165 -3.3801786 -3.3801631 -3.3766937 -3.3756963 -2.0033041 -2.0032686 -2.0031928 -2.0031736 -2.0031407 -2.0030924 -2.0023137 -2.0022867 -2.0022649 -2.0021649 -1.4601198 -0.4148589 -0.3713892 -0.3567591 -0.2524114 -0.2173504 0.2418472 0.2674362 0.3052056 0.3103175 0.3567746 0.3661839 0.3796454 0.4507527 0.4887451 0.4919552 0.5087540 0.5156921 0.5469537 0.5655539 0.6608910 0.6851344 0.7047057 0.8218970 0.8891810 0.9117645 0.9181823 0.9525741 0.9876431 1.0454731 1.0698992 1.0921259 1.1096286 1.1769048 1.1793193 1.1909069 1.1977785 1.2560453 1.2629573 1.2737926 1.3353238 1.4402613 1.4762863 1.4844478 1.5191602 1.5448508 1.5971035 1.6320844 1.7076931 1.7248341 1.7818552 1.7979001 1.8383564 1.8562088 1.8716716 1.8910862 1.9605209 1.9895622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.88000 8506 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849314 -3.3848126 -3.3801808 -3.3800627 -3.3767046 -3.3756864 -2.0032982 -2.0032711 -2.0032022 -2.0031728 -2.0031464 -2.0030949 -2.0023153 -2.0022932 -2.0022686 -2.0021655 -1.4602950 -0.4162042 -0.3675621 -0.3573812 -0.2530212 -0.2191058 0.2406565 0.2694000 0.3047476 0.3086237 0.3553582 0.3712678 0.3812047 0.4506796 0.4914013 0.4933476 0.5119239 0.5182005 0.5453246 0.5606542 0.6578786 0.6867392 0.7054921 0.8161935 0.8993810 0.9169410 0.9343824 0.9436392 0.9971584 1.0311287 1.0569216 1.0771211 1.1000007 1.1769657 1.1812292 1.1905558 1.1973953 1.2586597 1.2637436 1.2734188 1.3296384 1.4434955 1.4777179 1.5114700 1.5285706 1.5452729 1.6129050 1.6237895 1.7082291 1.7179248 1.7641618 1.7979982 1.8202728 1.8505862 1.8643789 1.8767374 1.9462542 1.9737389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1647.373 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 720.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 911.687 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.88000 8507 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3848058 -3.3801862 -3.3799968 -3.3767113 -3.3756805 -2.0032868 -2.0032735 -2.0032107 -2.0031691 -2.0031531 -2.0031136 -2.0023143 -2.0022947 -2.0022703 -2.0021724 -1.4604014 -0.4170214 -0.3643560 -0.3585844 -0.2534265 -0.2201984 0.2399338 0.2707412 0.3045459 0.3073852 0.3544951 0.3746746 0.3819685 0.4506086 0.4929277 0.4941995 0.5131913 0.5212299 0.5449548 0.5561708 0.6556600 0.6867901 0.7075294 0.8122849 0.9060361 0.9183907 0.9317994 0.9625128 1.0051272 1.0163708 1.0434414 1.0651925 1.0957152 1.1757177 1.1839839 1.1911389 1.1962561 1.2608565 1.2632210 1.2735951 1.3260716 1.4452749 1.4766261 1.5326269 1.5380093 1.5485518 1.6021485 1.6378892 1.6993472 1.7224583 1.7482854 1.7975280 1.8056470 1.8497095 1.8619807 1.8669056 1.9359418 1.9638465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1572.493 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 911.687 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.88000 8508 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850189 -3.3848038 -3.3801883 -3.3799746 -3.3767141 -3.3756786 -2.0032849 -2.0032778 -2.0032031 -2.0031722 -2.0031642 -2.0031042 -2.0023163 -2.0022853 -2.0022531 -2.0021652 -1.4604370 -0.4172955 -0.3626430 -0.3596152 -0.2535690 -0.2205688 0.2396900 0.2712197 0.3045122 0.3069068 0.3542030 0.3759211 0.3821460 0.4505796 0.4934121 0.4944879 0.5135140 0.5225869 0.5451681 0.5540837 0.6548815 0.6866201 0.7084936 0.8109127 0.9087746 0.9182603 0.9293594 0.9862655 0.9873583 1.0211688 1.0340221 1.0608622 1.0944928 1.1752193 1.1847323 1.1915707 1.1959926 1.2623488 1.2625670 1.2737205 1.3248380 1.4458806 1.4762209 1.5345646 1.5430493 1.5602041 1.5895551 1.6481075 1.6925868 1.7276855 1.7401080 1.7982385 1.7988866 1.8512196 1.8578470 1.8658359 1.9321793 1.9605035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 827.212 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.86000 0.90000 8509 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847725 -3.3847542 -3.3802447 -3.3802246 -3.3766801 -3.3757092 -2.0033144 -2.0032720 -2.0031951 -2.0031836 -2.0031479 -2.0031006 -2.0023233 -2.0022874 -2.0022713 -2.0021666 -1.4598972 -0.4132746 -0.3756020 -0.3564362 -0.2508753 -0.2159563 0.2438081 0.2647453 0.3057827 0.3122212 0.3585720 0.3601971 0.3776045 0.4505913 0.4857660 0.4901705 0.5045707 0.5153081 0.5469717 0.5703753 0.6644228 0.6821738 0.7052257 0.8278177 0.8792553 0.8979179 0.9082826 0.9669263 0.9791309 1.0593162 1.0820937 1.1062919 1.1236067 1.1718363 1.1818259 1.1912400 1.1978860 1.2527879 1.2613825 1.2745293 1.3409832 1.4391955 1.4663812 1.4729892 1.5051531 1.5401284 1.5773054 1.6388514 1.7045343 1.7402045 1.7958454 1.7961347 1.8539776 1.8643826 1.8886480 1.9098339 1.9724763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.90000 8510 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848908 -3.3847490 -3.3802462 -3.3801054 -3.3766927 -3.3756973 -2.0033050 -2.0032717 -2.0031985 -2.0031758 -2.0031455 -2.0030953 -2.0023180 -2.0022933 -2.0022714 -2.0021651 -1.4601007 -0.4148643 -0.3713759 -0.3570956 -0.2513687 -0.2180579 0.2426077 0.2668711 0.3052157 0.3103781 0.3568872 0.3658235 0.3794442 0.4508148 0.4892422 0.4918378 0.5079942 0.5170347 0.5446334 0.5654274 0.6623255 0.6823840 0.7059178 0.8218294 0.8895778 0.9058191 0.9246665 0.9520742 0.9898386 1.0432060 1.0693006 1.0907031 1.1143340 1.1772908 1.1796929 1.1904195 1.1976989 1.2556563 1.2625661 1.2739991 1.3349605 1.4437911 1.4674199 1.4989080 1.5148972 1.5397744 1.5982715 1.6305200 1.7064475 1.7299422 1.7757179 1.7953510 1.8386054 1.8568004 1.8757515 1.8949762 1.9563866 1.9883813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 861.515 Mflops Seclr4(Backtransform (CPU)) : 0.030 305.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.90000 8511 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849769 -3.3847400 -3.3802540 -3.3800189 -3.3767015 -3.3756894 -2.0033002 -2.0032758 -2.0032166 -2.0031755 -2.0031576 -2.0031136 -2.0023185 -2.0023044 -2.0022842 -2.0021723 -1.4602383 -0.4159411 -0.3676180 -0.3583623 -0.2517335 -0.2195364 0.2417890 0.2685136 0.3049043 0.3088744 0.3557336 0.3700291 0.3805069 0.4509493 0.4918039 0.4929731 0.5095496 0.5193105 0.5438510 0.5604240 0.6599331 0.6819171 0.7082181 0.8169918 0.8964359 0.9113826 0.9381428 0.9492409 1.0025583 1.0241426 1.0551682 1.0767204 1.1098736 1.1778633 1.1817282 1.1901494 1.1965829 1.2575505 1.2625467 1.2737848 1.3307102 1.4460612 1.4661509 1.5166772 1.5301424 1.5415215 1.6109145 1.6276852 1.7067471 1.7237128 1.7547677 1.7932389 1.8241280 1.8546571 1.8712925 1.8819743 1.9432782 1.9774692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.92000 0.90000 8512 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850211 -3.3847356 -3.3802578 -3.3799745 -3.3767058 -3.3756855 -2.0032843 -2.0032767 -2.0032191 -2.0031751 -2.0031675 -2.0031025 -2.0023053 -2.0022793 -2.0022535 -2.0021560 -1.4603077 -0.4164845 -0.3647766 -0.3599209 -0.2519296 -0.2202983 0.2413737 0.2694194 0.3048083 0.3079840 0.3551547 0.3723650 0.3809000 0.4510158 0.4931801 0.4935553 0.5099212 0.5210582 0.5441829 0.5567999 0.6585849 0.6813462 0.7099882 0.8143857 0.8997516 0.9174566 0.9287288 0.9739784 0.9985418 1.0184738 1.0417458 1.0689699 1.1081305 1.1773298 1.1841275 1.1902897 1.1960796 1.2591400 1.2621948 1.2736466 1.3286383 1.4471565 1.4655027 1.5198221 1.5377915 1.5590085 1.5950787 1.6454211 1.7031141 1.7210156 1.7416133 1.7920935 1.8146860 1.8559873 1.8706726 1.8737444 1.9356892 1.9720127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.681 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1061.826 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.535 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.84000 0.92000 8513 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847047 -3.3846817 -3.3803198 -3.3802954 -3.3766641 -3.3757239 -2.0033202 -2.0032733 -2.0032041 -2.0031903 -2.0031518 -2.0031000 -2.0023258 -2.0022946 -2.0022885 -2.0021661 -1.4596500 -0.4114335 -0.3801044 -0.3560774 -0.2497284 -0.2140570 0.2455703 0.2620441 0.3064853 0.3142252 0.3539144 0.3606199 0.3753114 0.4500888 0.4821740 0.4881251 0.5003923 0.5149412 0.5484233 0.5750767 0.6654552 0.6820619 0.7059106 0.8332179 0.8700698 0.8843848 0.8991164 0.9699713 0.9833143 1.0751201 1.0935683 1.1204436 1.1371559 1.1658153 1.1842295 1.1920724 1.1976960 1.2490559 1.2600619 1.2754371 1.3469468 1.4333565 1.4571513 1.4649580 1.4911693 1.5370538 1.5560122 1.6436227 1.7026404 1.7564921 1.7954049 1.8102913 1.8664210 1.8767568 1.9105637 1.9277478 1.9876384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.92000 8514 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848408 -3.3846765 -3.3803212 -3.3801577 -3.3766788 -3.3757101 -2.0033122 -2.0032738 -2.0031998 -2.0031859 -2.0031494 -2.0030962 -2.0023204 -2.0023027 -2.0022789 -2.0021650 -1.4598782 -0.4132523 -0.3755794 -0.3567684 -0.2501032 -0.2164256 0.2444855 0.2642635 0.3058040 0.3122763 0.3586723 0.3598510 0.3774018 0.4506680 0.4858736 0.4900599 0.5039938 0.5166153 0.5450918 0.5701669 0.6655613 0.6797046 0.7064772 0.8272376 0.8798702 0.8933799 0.9133749 0.9658455 0.9822257 1.0573506 1.0812279 1.1048134 1.1283625 1.1720778 1.1821290 1.1909364 1.1977599 1.2520384 1.2614342 1.2746669 1.3407203 1.4393494 1.4602303 1.4864950 1.5011027 1.5357885 1.5791803 1.6376204 1.7036992 1.7437342 1.7899136 1.7937935 1.8546421 1.8655621 1.8925013 1.9133980 1.9694263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 0.92000 8515 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849478 -3.3846654 -3.3803302 -3.3800504 -3.3766896 -3.3757002 -2.0033123 -2.0032757 -2.0032054 -2.0031795 -2.0031560 -2.0030944 -2.0023149 -2.0023044 -2.0022759 -2.0021648 -1.4600441 -0.4145772 -0.3713867 -0.3580773 -0.2503906 -0.2182436 0.2436779 0.2661308 0.3053755 0.3105695 0.3572406 0.3646493 0.3787562 0.4511011 0.4890554 0.4914848 0.5059720 0.5183441 0.5435241 0.5648729 0.6637265 0.6780709 0.7088660 0.8215111 0.8870309 0.9001770 0.9354065 0.9516675 0.9957858 1.0366863 1.0669603 1.0897434 1.1240780 1.1772769 1.1806646 1.1903504 1.1971404 1.2541109 1.2619410 1.2741191 1.3361465 1.4410047 1.4602350 1.5007050 1.5208567 1.5358844 1.6055867 1.6274749 1.7042473 1.7348855 1.7661415 1.7898435 1.8433005 1.8617568 1.8818209 1.9001507 1.9536949 1.9924408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2061.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.005 Mflops Seclr4(Backtransform (CPU)) : 0.010 919.496 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.92000 8516 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850136 -3.3846588 -3.3803359 -3.3799845 -3.3766963 -3.3756943 -2.0033027 -2.0032780 -2.0032185 -2.0031746 -2.0031737 -2.0031146 -2.0023202 -2.0023059 -2.0022800 -2.0021725 -1.4601448 -0.4153823 -0.3678243 -0.3598469 -0.2505753 -0.2193856 0.2431803 0.2673958 0.3051903 0.3093390 0.3563661 0.3678725 0.3794057 0.4513812 0.4913528 0.4923599 0.5064406 0.5199219 0.5435833 0.5602322 0.6621351 0.6768326 0.7112129 0.8176998 0.8910730 0.9065304 0.9402365 0.9607477 1.0078524 1.0160142 1.0520035 1.0795230 1.1219025 1.1791780 1.1817182 1.1901110 1.1959344 1.2552407 1.2621424 1.2738148 1.3333506 1.4414718 1.4605085 1.5038283 1.5336650 1.5507074 1.6058945 1.6363411 1.7064201 1.7255112 1.7458468 1.7863960 1.8333256 1.8617375 1.8801444 1.8888743 1.9424932 1.9860063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 0.92000 8517 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850354 -3.3846564 -3.3803378 -3.3799623 -3.3766989 -3.3756923 -2.0032789 -2.0032781 -2.0032135 -2.0031824 -2.0031760 -2.0031019 -2.0023180 -2.0022739 -2.0022584 -2.0021584 -1.4601786 -0.4156525 -0.3660064 -0.3610557 -0.2506392 -0.2197748 0.2430134 0.2678455 0.3051567 0.3088748 0.3560755 0.3690383 0.3795674 0.4514811 0.4922252 0.4926554 0.5064014 0.5205771 0.5440143 0.5581891 0.6615507 0.6763673 0.7121447 0.8163790 0.8923862 0.9097843 0.9354081 0.9843900 0.9890089 1.0213602 1.0424526 1.0759982 1.1213196 1.1791634 1.1829700 1.1901021 1.1957516 1.2558079 1.2622017 1.2738953 1.3324322 1.4415836 1.4606675 1.5047480 1.5340879 1.5687235 1.5915493 1.6494720 1.7097802 1.7145134 1.7402585 1.7853622 1.8289804 1.8628660 1.8814119 1.8834113 1.9383249 1.9839088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2069.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 769.171 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.592 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.82000 0.94000 8518 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846286 -3.3846005 -3.3804036 -3.3803747 -3.3766455 -3.3757403 -2.0033240 -2.0032746 -2.0032029 -2.0031912 -2.0031558 -2.0030987 -2.0023276 -2.0023050 -2.0022889 -2.0021598 -1.4593818 -0.4093556 -0.3848048 -0.3556880 -0.2489177 -0.2117812 0.2469717 0.2594073 0.3073093 0.3162908 0.3476105 0.3629159 0.3728002 0.4492177 0.4785628 0.4858328 0.4962124 0.5139072 0.5514715 0.5796024 0.6638116 0.6847069 0.7067138 0.8371621 0.8629286 0.8720704 0.8908293 0.9604558 1.0007121 1.0923549 1.1043542 1.1342219 1.1499231 1.1591961 1.1864601 1.1937623 1.1971499 1.2451699 1.2586276 1.2765125 1.3532075 1.4225302 1.4486747 1.4609509 1.4775456 1.5337645 1.5360220 1.6467724 1.7016668 1.7743737 1.7962249 1.8235517 1.8778150 1.8938323 1.9340520 1.9433028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.364 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.84000 0.94000 8519 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847818 -3.3845956 -3.3804045 -3.3802194 -3.3766631 -3.3757247 -2.0033199 -2.0032736 -2.0032011 -2.0031905 -2.0031504 -2.0030968 -2.0023224 -2.0023042 -2.0022803 -2.0021649 -1.4596311 -0.4113850 -0.3800747 -0.3564043 -0.2492006 -0.2143144 0.2461609 0.2616559 0.3065129 0.3142724 0.3535755 0.3607208 0.3751109 0.4501687 0.4820539 0.4880273 0.4999418 0.5159594 0.5470927 0.5748132 0.6654352 0.6807385 0.7071386 0.8317993 0.8712132 0.8812799 0.9032165 0.9697263 0.9856016 1.0734773 1.0924129 1.1190042 1.1418671 1.1658715 1.1844936 1.1921771 1.1976343 1.2483302 1.2601870 1.2754850 1.3468678 1.4294339 1.4563521 1.4753311 1.4875319 1.5337378 1.5586550 1.6430501 1.7018471 1.7584369 1.7923887 1.8063652 1.8686447 1.8774267 1.9137212 1.9303478 1.9858962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.966 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.94000 8520 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849086 -3.3845822 -3.3804153 -3.3800915 -3.3766758 -3.3757127 -2.0033163 -2.0032747 -2.0032009 -2.0031869 -2.0031545 -2.0030929 -2.0023165 -2.0023042 -2.0022794 -2.0021638 -1.4598219 -0.4129435 -0.3755526 -0.3577433 -0.2494103 -0.2163923 0.2454995 0.2636727 0.3059627 0.3124151 0.3587101 0.3590308 0.3767378 0.4509603 0.4853060 0.4897338 0.5023244 0.5177092 0.5444486 0.5693995 0.6645244 0.6777414 0.7094728 0.8251529 0.8787346 0.8889743 0.9234363 0.9647598 0.9892275 1.0512948 1.0784455 1.1035933 1.1377550 1.1719424 1.1827545 1.1915282 1.1972663 1.2503177 1.2612764 1.2746437 1.3419579 1.4301378 1.4584274 1.4856334 1.5100657 1.5328013 1.5883992 1.6352153 1.7013896 1.7461978 1.7807080 1.7890766 1.8605133 1.8711337 1.8965309 1.9178778 1.9677907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1963.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 654.432 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.075 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.06000 0.88000 0.94000 8521 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849962 -3.3845735 -3.3804230 -3.3800054 -3.3766846 -3.3757050 -2.0033246 -2.0032780 -2.0032216 -2.0031812 -2.0031736 -2.0031136 -2.0023240 -2.0023071 -2.0022974 -2.0021722 -1.4599510 -0.4139997 -0.3714712 -0.3596147 -0.2495527 -0.2178661 0.2450318 0.2652214 0.3056691 0.3109115 0.3578361 0.3626233 0.3776629 0.4515530 0.4880760 0.4908947 0.5031092 0.5191692 0.5437861 0.5641201 0.6629246 0.6757296 0.7121568 0.8200425 0.8837524 0.8958367 0.9475883 0.9533011 1.0037250 1.0271025 1.0629314 1.0917774 1.1353379 1.1767513 1.1814946 1.1910885 1.1960675 1.2510914 1.2617293 1.2739764 1.3386531 1.4297861 1.4599211 1.4881753 1.5309961 1.5402200 1.6141923 1.6254913 1.7022333 1.7378042 1.7551086 1.7823481 1.8530547 1.8690177 1.8893468 1.9061574 1.9530139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.020 457.143 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.94000 8522 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850397 -3.3845689 -3.3804265 -3.3799603 -3.3766894 -3.3757010 -2.0032933 -2.0032787 -2.0032115 -2.0031863 -2.0031765 -2.0031007 -2.0023173 -2.0022854 -2.0022610 -2.0021614 -1.4600161 -0.4145330 -0.3684263 -0.3615253 -0.2496253 -0.2186300 0.2447927 0.2660722 0.3055800 0.3100345 0.3572510 0.3647678 0.3780229 0.4518791 0.4898213 0.4915032 0.5029674 0.5200625 0.5443247 0.5604668 0.6618686 0.6747288 0.7138349 0.8173419 0.8862937 0.9005179 0.9458359 0.9735180 1.0004510 1.0189443 1.0486004 1.0855441 1.1344650 1.1793531 1.1815425 1.1910061 1.1956685 1.2519490 1.2621912 1.2739803 1.3370552 1.4295083 1.4608156 1.4894797 1.5314703 1.5659190 1.5990494 1.6458645 1.7061642 1.7225545 1.7419136 1.7796074 1.8464848 1.8698081 1.8900346 1.8981585 1.9445195 1.9984327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1852.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.991 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.592 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.80000 0.96000 8523 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845435 -3.3845104 -3.3804962 -3.3804617 -3.3766262 -3.3757578 -2.0033211 -2.0032718 -2.0032036 -2.0031914 -2.0031576 -2.0030937 -2.0023233 -2.0023067 -2.0022894 -2.0021605 -1.4590969 -0.4070655 -0.3896182 -0.3552734 -0.2483597 -0.2092821 0.2478172 0.2569117 0.3082549 0.3183870 0.3415980 0.3654553 0.3701089 0.4480000 0.4752364 0.4833094 0.4920287 0.5120381 0.5559230 0.5839123 0.6611778 0.6880008 0.7075691 0.8381084 0.8585079 0.8627561 0.8835567 0.9508155 1.0186076 1.1080322 1.1163596 1.1473441 1.1523826 1.1618478 1.1886485 1.1963497 1.1965328 1.2414488 1.2569810 1.2777501 1.3596865 1.4089447 1.4405494 1.4592096 1.4652345 1.5118241 1.5362106 1.6488856 1.7012774 1.7940279 1.7991607 1.8354579 1.8891075 1.9149979 1.9521286 1.9600843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2061.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.554 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.215 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 0.96000 8524 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847143 -3.3845066 -3.3804962 -3.3802900 -3.3766447 -3.3757411 -2.0033248 -2.0032744 -2.0031956 -2.0031831 -2.0031532 -2.0030979 -2.0023272 -2.0023000 -2.0022753 -2.0021598 -1.4593630 -0.4092831 -0.3847696 -0.3560091 -0.2485886 -0.2118727 0.2474708 0.2591241 0.3073388 0.3163284 0.3472814 0.3630127 0.3726057 0.4492890 0.4783281 0.4857489 0.4958597 0.5145375 0.5506691 0.5793151 0.6627839 0.6843806 0.7078468 0.8345638 0.8648098 0.8702280 0.8944375 0.9612728 1.0018703 1.0912881 1.1026151 1.1328687 1.1544847 1.1591049 1.1864512 1.1942248 1.1972121 1.2445585 1.2587310 1.2764438 1.3532668 1.4164899 1.4527554 1.4664113 1.4746099 1.5334449 1.5377119 1.6467561 1.7008117 1.7747789 1.7938020 1.8208699 1.8814483 1.8934768 1.9365612 1.9446562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 0.96000 8525 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848606 -3.3844911 -3.3805085 -3.3801421 -3.3766593 -3.3757272 -2.0033206 -2.0032735 -2.0031872 -2.0031830 -2.0031530 -2.0030905 -2.0023186 -2.0022976 -2.0022736 -2.0021573 -1.4595750 -0.4110573 -0.3800156 -0.3573684 -0.2487420 -0.2141134 0.2471220 0.2612163 0.3066636 0.3143652 0.3525101 0.3610304 0.3744813 0.4504479 0.4812872 0.4877301 0.4985807 0.5166345 0.5469021 0.5739285 0.6617570 0.6813517 0.7100043 0.8271610 0.8724626 0.8784370 0.9125768 0.9702931 0.9909032 1.0676994 1.0893044 1.1177583 1.1506588 1.1657068 1.1845773 1.1933829 1.1971495 1.2465188 1.2602599 1.2753061 1.3480320 1.4168872 1.4570948 1.4722840 1.4986190 1.5321647 1.5688558 1.6420459 1.6993730 1.7580323 1.7856873 1.8013703 1.8758611 1.8823869 1.9155262 1.9336558 1.9855906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 775.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.936 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 0.96000 8526 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849691 -3.3844802 -3.3805182 -3.3800352 -3.3766709 -3.3757175 -2.0033300 -2.0032787 -2.0032165 -2.0031902 -2.0031742 -2.0031121 -2.0023271 -2.0023062 -2.0023028 -2.0021719 -1.4597292 -0.4123508 -0.3755512 -0.3592960 -0.2488408 -0.2158427 0.2468264 0.2629716 0.3062499 0.3126498 0.3568126 0.3595686 0.3756815 0.4514169 0.4840220 0.4891851 0.4997917 0.5182814 0.5452002 0.5682851 0.6596759 0.6792544 0.7128035 0.8206700 0.8786685 0.8857662 0.9353524 0.9658292 0.9978268 1.0420461 1.0738678 1.1051554 1.1481675 1.1712229 1.1829464 1.1928697 1.1961419 1.2471575 1.2611103 1.2743753 1.3442406 1.4161067 1.4594447 1.4740904 1.5273181 1.5318290 1.6020720 1.6311308 1.6983922 1.7470275 1.7702950 1.7816277 1.8707755 1.8798353 1.9007658 1.9224455 1.9677865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.08000 0.88000 0.96000 8527 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850342 -3.3844733 -3.3805235 -3.3799690 -3.3766772 -3.3757115 -2.0033138 -2.0032775 -2.0032101 -2.0031802 -2.0031763 -2.0030981 -2.0023059 -2.0022989 -2.0022692 -2.0021576 -1.4598228 -0.4131371 -0.3717496 -0.3615267 -0.2488961 -0.2169336 0.2466343 0.2641575 0.3060813 0.3114244 0.3586762 0.3597124 0.3762785 0.4520822 0.4862067 0.4900923 0.4997569 0.5193856 0.5453361 0.5635076 0.6579237 0.6780857 0.7149854 0.8164693 0.8826346 0.8913791 0.9577638 0.9607099 1.0116977 1.0164045 1.0578285 1.0969656 1.1470397 1.1752953 1.1825758 1.1927644 1.1956613 1.2477300 1.2619590 1.2740697 1.3420937 1.4154484 1.4610552 1.4753380 1.5306072 1.5565666 1.6115456 1.6347440 1.7002690 1.7380820 1.7459862 1.7755087 1.8658893 1.8774154 1.8988861 1.9132837 1.9552103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 899.367 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.90000 0.96000 8528 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850560 -3.3844710 -3.3805254 -3.3799465 -3.3766798 -3.3757095 -2.0032865 -2.0032786 -2.0032043 -2.0031883 -2.0031775 -2.0030984 -2.0023164 -2.0022792 -2.0022623 -2.0021574 -1.4598541 -0.4134010 -0.3698869 -0.3628577 -0.2489141 -0.2173064 0.2465676 0.2645779 0.3060505 0.3109665 0.3583819 0.3607474 0.3764411 0.4523226 0.4871052 0.4904016 0.4995096 0.5197782 0.5458127 0.5614578 0.6572609 0.6777176 0.7157927 0.8150234 0.8840079 0.8936004 0.9544782 0.9840486 0.9913581 1.0226980 1.0479669 1.0941317 1.1466804 1.1767148 1.1826469 1.1926975 1.1952465 1.2479053 1.2622306 1.2741505 1.3413547 1.4152026 1.4616351 1.4757383 1.5305138 1.5761232 1.5954683 1.6504931 1.7027566 1.7234441 1.7422507 1.7737666 1.8621937 1.8781251 1.9003021 1.9091400 1.9502907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.78000 0.98000 8529 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3844497 -3.3844123 -3.3805967 -3.3805565 -3.3766047 -3.3757769 -2.0033137 -2.0032686 -2.0032039 -2.0031769 -2.0031547 -2.0030760 -2.0023136 -2.0023011 -2.0022856 -2.0021574 -1.4587996 -0.4045913 -0.3944655 -0.3548405 -0.2479654 -0.2067123 0.2478925 0.2546381 0.3093171 0.3204835 0.3362134 0.3672654 0.3682351 0.4465220 0.4722957 0.4805698 0.4878302 0.5094847 0.5613990 0.5879694 0.6585532 0.6904181 0.7083880 0.8365559 0.8500182 0.8636063 0.8774184 0.9412412 1.0367240 1.1168629 1.1302349 1.1494234 1.1598273 1.1727668 1.1906771 1.1950475 1.2008753 1.2381407 1.2556522 1.2793889 1.3663475 1.3943661 1.4319054 1.4555536 1.4587130 1.4897761 1.5380948 1.6504090 1.7015083 1.8043683 1.8152405 1.8467246 1.9005672 1.9390696 1.9606340 1.9796434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2199.349 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 744.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 897.185 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.80000 0.98000 8530 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3846377 -3.3844090 -3.3805959 -3.3803698 -3.3766253 -3.3757589 -2.0033263 -2.0032715 -2.0032036 -2.0031869 -2.0031551 -2.0030950 -2.0023257 -2.0023040 -2.0022831 -2.0021601 -1.4590782 -0.4069718 -0.3895783 -0.3555889 -0.2481775 -0.2092605 0.2482227 0.2567437 0.3082829 0.3184108 0.3412791 0.3655418 0.3699244 0.4480506 0.4749533 0.4832341 0.4917595 0.5123314 0.5554975 0.5836401 0.6596465 0.6881711 0.7085250 0.8347558 0.8588795 0.8635343 0.8872709 0.9518552 1.0194417 1.1087164 1.1127988 1.1458958 1.1522853 1.1659804 1.1881438 1.1961671 1.1973307 1.2408341 1.2570818 1.2776032 1.3597016 1.4021828 1.4472666 1.4590029 1.4646117 1.5160804 1.5353695 1.6491492 1.7004588 1.7928219 1.7969719 1.8340468 1.8934982 1.9137781 1.9542048 1.9602010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 678.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 887.047 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.82000 0.98000 8531 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848033 -3.3843915 -3.3806097 -3.3802020 -3.3766418 -3.3757431 -2.0033200 -2.0032695 -2.0031946 -2.0031738 -2.0031502 -2.0030875 -2.0023174 -2.0022997 -2.0022740 -2.0021575 -1.4593073 -0.4089403 -0.3846819 -0.3569593 -0.2483028 -0.2115653 0.2483825 0.2588363 0.3074782 0.3163832 0.3462600 0.3632957 0.3720202 0.4495233 0.4774655 0.4854842 0.4947743 0.5148089 0.5507442 0.5784167 0.6580564 0.6859761 0.7104016 0.8271981 0.8675855 0.8700232 0.9033525 0.9640187 1.0048202 1.0856957 1.0991710 1.1318175 1.1587004 1.1625961 1.1860636 1.1958486 1.1967341 1.2427680 1.2590659 1.2761923 1.3540733 1.4025524 1.4550995 1.4611595 1.4872329 1.5335285 1.5485446 1.6470762 1.6984250 1.7715824 1.7876586 1.8179601 1.8916770 1.8948209 1.9368097 1.9466672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.005 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.357 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.84000 0.98000 8532 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849315 -3.3843790 -3.3806212 -3.3800743 -3.3766546 -3.3757317 -2.0033288 -2.0032760 -2.0031926 -2.0031876 -2.0031664 -2.0030907 -2.0023197 -2.0022993 -2.0022772 -2.0021582 -1.4594827 -0.4104537 -0.3799459 -0.3589178 -0.2483723 -0.2134612 0.2484331 0.2607191 0.3069355 0.3145120 0.3506851 0.3615478 0.3734829 0.4508792 0.4798526 0.4872338 0.4964178 0.5168172 0.5479343 0.5726266 0.6552488 0.6843609 0.7131140 0.8194399 0.8755362 0.8770986 0.9241630 0.9725382 0.9980665 1.0585766 1.0844248 1.1191476 1.1602502 1.1649213 1.1843701 1.1951746 1.1962661 1.2434879 1.2602776 1.2749603 1.3498575 1.4015109 1.4580683 1.4624884 1.5164256 1.5324251 1.5834244 1.6400547 1.6957831 1.7559912 1.7777138 1.7937356 1.8838718 1.8950258 1.9157554 1.9367348 1.9868446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 763.215 Mflops Seclr4(Backtransform (CPU)) : 0.020 457.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.86000 0.98000 8533 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850188 -3.3843701 -3.3806288 -3.3799881 -3.3766638 -3.3757239 -2.0033315 -2.0032782 -2.0032131 -2.0031906 -2.0031768 -2.0031106 -2.0023278 -2.0023054 -2.0023044 -2.0021709 -1.4596014 -0.4114801 -0.3756404 -0.3613050 -0.2484072 -0.2148086 0.2484347 0.2621637 0.3066650 0.3130022 0.3540642 0.3603522 0.3743368 0.4519614 0.4819795 0.4884308 0.4966852 0.5182478 0.5472743 0.5671220 0.6526498 0.6834187 0.7155437 0.8136606 0.8815314 0.8829579 0.9482779 0.9695054 1.0072439 1.0307320 1.0679596 1.1096869 1.1586472 1.1697675 1.1835118 1.1948228 1.1952658 1.2433389 1.2613530 1.2743550 1.3470621 1.4005285 1.4601393 1.4632341 1.5317051 1.5456827 1.6175687 1.6255215 1.6957912 1.7471944 1.7597495 1.7738015 1.8828206 1.8896906 1.9079791 1.9269901 1.9708159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.644 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.88000 0.98000 8534 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850623 -3.3843656 -3.3806323 -3.3799429 -3.3766685 -3.3757198 -2.0033011 -2.0032779 -2.0032015 -2.0031923 -2.0031779 -2.0030962 -2.0023151 -2.0022906 -2.0022646 -2.0021597 -1.4596613 -0.4119985 -0.3724834 -0.3634808 -0.2484212 -0.2155079 0.2484267 0.2629556 0.3065898 0.3121259 0.3559214 0.3597554 0.3746964 0.4525750 0.4833853 0.4890572 0.4963065 0.5190017 0.5478781 0.5633637 0.6511491 0.6830148 0.7169360 0.8106285 0.8846162 0.8865978 0.9649191 0.9742471 1.0029757 1.0211087 1.0528995 1.1046872 1.1581848 1.1725652 1.1836695 1.1947821 1.1949924 1.2435860 1.2620683 1.2742829 1.3457012 1.3999867 1.4612690 1.4641084 1.5314603 1.5722211 1.6045003 1.6456760 1.6975789 1.7338628 1.7442138 1.7695975 1.8791921 1.8864904 1.9110150 1.9204869 1.9610899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.100 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 718.052 Mflops Seclr4(Backtransform (CPU)) : 0.010 856.980 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.76000 1.00000 8535 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3843500 -3.3843069 -3.3807016 -3.3806575 -3.3765800 -3.3757982 -2.0032997 -2.0032582 -2.0031937 -2.0031645 -2.0031347 -2.0030479 -2.0023131 -2.0022679 -2.0022517 -2.0021379 -1.4584946 -0.4019669 -0.3992747 -0.3543958 -0.2476542 -0.2042087 0.2470143 0.2526431 0.3104907 0.3225492 0.3317623 0.3643399 0.3712370 0.4449118 0.4696949 0.4776459 0.4836083 0.5064546 0.5674940 0.5917386 0.6562584 0.6911743 0.7090605 0.8355446 0.8413475 0.8684209 0.8725301 0.9319018 1.0545733 1.1215484 1.1295677 1.1627614 1.1711762 1.1833015 1.1923629 1.1936435 1.2068996 1.2358067 1.2537281 1.2810345 1.3733152 1.3796243 1.4218375 1.4497485 1.4592227 1.4679579 1.5411448 1.6516080 1.7024325 1.8115087 1.8375189 1.8584855 1.9110595 1.9649349 1.9652313 1.9937361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 882.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.78000 1.00000 8536 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3845517 -3.3843035 -3.3807022 -3.3804579 -3.3766037 -3.3757782 -2.0033205 -2.0032681 -2.0032014 -2.0031812 -2.0031541 -2.0030773 -2.0023192 -2.0022903 -2.0022676 -2.0021570 -1.4587811 -0.4044812 -0.3944196 -0.3551501 -0.2478813 -0.2066267 0.2482137 0.2545837 0.3093398 0.3204927 0.3359042 0.3671057 0.3683090 0.4465437 0.4719959 0.4805040 0.4876440 0.5095387 0.5611554 0.5877651 0.6567547 0.6908589 0.7090802 0.8335600 0.8501268 0.8637282 0.8823006 0.9423648 1.0373306 1.1167954 1.1278882 1.1479524 1.1590302 1.1765428 1.1897550 1.1947969 1.2016434 1.2376203 1.2556375 1.2791753 1.3662217 1.3873882 1.4389315 1.4512465 1.4607193 1.4952744 1.5382717 1.6508276 1.7008392 1.8022275 1.8125071 1.8466152 1.9053469 1.9369915 1.9623240 1.9792976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.80000 1.00000 8537 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847370 -3.3842847 -3.3807176 -3.3802713 -3.3766224 -3.3757607 -2.0033228 -2.0032632 -2.0031984 -2.0031675 -2.0031483 -2.0030836 -2.0023145 -2.0022756 -2.0022699 -2.0021574 -1.4590227 -0.4066187 -0.3894637 -0.3565234 -0.2480053 -0.2089050 0.2490838 0.2566068 0.3084027 0.3184360 0.3402959 0.3658067 0.3693889 0.4482120 0.4740619 0.4830048 0.4909292 0.5123187 0.5555809 0.5828360 0.6545328 0.6900535 0.7105832 0.8260911 0.8592239 0.8681013 0.8964024 0.9551187 1.0216156 1.1046683 1.1076275 1.1447132 1.1523686 1.1734467 1.1874406 1.1955891 1.1992123 1.2392719 1.2574370 1.2772335 1.3599910 1.3877257 1.4521106 1.4523766 1.4766626 1.5282183 1.5365112 1.6505062 1.6982958 1.7871065 1.7913848 1.8332361 1.9055483 1.9120142 1.9570764 1.9580817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.556 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 294.000 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.82000 1.00000 8538 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848846 -3.3842693 -3.3807308 -3.3801234 -3.3766368 -3.3757469 -2.0033258 -2.0032615 -2.0031855 -2.0031786 -2.0031603 -2.0030834 -2.0023121 -2.0022770 -2.0022668 -2.0021564 -1.4592153 -0.4083309 -0.3845540 -0.3584961 -0.2480644 -0.2108786 0.2496799 0.2585385 0.3077282 0.3164628 0.3445106 0.3637782 0.3710955 0.4498858 0.4759804 0.4850362 0.4929907 0.5146818 0.5517405 0.5770953 0.6509597 0.6893904 0.7130243 0.8172081 0.8676705 0.8759182 0.9146845 0.9685076 1.0093575 1.0763285 1.0942871 1.1331602 1.1581671 1.1712015 1.1855665 1.1955660 1.1981507 1.2399133 1.2591485 1.2757219 1.3550884 1.3865001 1.4533829 1.4558730 1.5048955 1.5353906 1.5637806 1.6473822 1.6944091 1.7666858 1.7804166 1.8120013 1.8971472 1.9093968 1.9345170 1.9490124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 726.903 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.84000 1.00000 8539 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849935 -3.3842585 -3.3807403 -3.3800162 -3.3766477 -3.3757372 -2.0033333 -2.0032620 -2.0031972 -2.0031799 -2.0031750 -2.0031031 -2.0023218 -2.0022970 -2.0022706 -2.0021654 -1.4593554 -0.4095804 -0.3799041 -0.3609638 -0.2480870 -0.2124017 0.2500553 0.2601642 0.3073399 0.3147334 0.3480651 0.3622831 0.3722123 0.4514004 0.4777352 0.4865355 0.4936563 0.5165012 0.5501205 0.5711795 0.6474518 0.6890971 0.7154540 0.8098007 0.8748068 0.8829682 0.9368492 0.9767103 1.0065133 1.0472187 1.0781837 1.1232425 1.1636310 1.1694659 1.1844475 1.1948145 1.1975737 1.2395329 1.2605516 1.2748579 1.3516274 1.3852611 1.4539522 1.4583661 1.5343696 1.5347087 1.5999054 1.6367975 1.6923705 1.7537604 1.7703577 1.7831616 1.8932780 1.9106525 1.9175622 1.9394321 1.9905634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.10000 0.86000 1.00000 8540 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850586 -3.3842529 -3.3807459 -3.3799507 -3.3766542 -3.3757319 -2.0033278 -2.0032750 -2.0032035 -2.0031835 -2.0031726 -2.0030930 -2.0023048 -2.0022789 -2.0022676 -2.0021524 -1.4594405 -0.4103406 -0.3759556 -0.3635669 -0.2480926 -0.2133627 0.2502609 0.2612606 0.3071927 0.3134954 0.3504732 0.3613731 0.3728016 0.4524928 0.4791374 0.4874620 0.4933646 0.5176588 0.5504153 0.5661742 0.6449869 0.6890664 0.7171695 0.8050112 0.8798050 0.8876812 0.9618969 0.9754984 1.0170009 1.0182890 1.0613558 1.1166832 1.1671998 1.1689679 1.1843004 1.1946033 1.1971297 1.2390833 1.2615436 1.2744870 1.3496043 1.3844197 1.4546657 1.4601208 1.5343981 1.5625530 1.6180862 1.6328501 1.6935484 1.7474186 1.7499827 1.7673690 1.8950429 1.8963199 1.9227668 1.9311606 1.9770231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 662.802 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.12000 0.88000 1.00000 8541 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850804 -3.3842506 -3.3807476 -3.3799276 -3.3766570 -3.3757298 -2.0032937 -2.0032756 -2.0031939 -2.0031881 -2.0031785 -2.0030933 -2.0022988 -2.0022837 -2.0022480 -2.0021553 -1.4594690 -0.4105960 -0.3740823 -0.3649854 -0.2480931 -0.2136910 0.2503260 0.2616493 0.3071736 0.3130339 0.3513331 0.3610741 0.3729772 0.4528974 0.4797156 0.4877857 0.4930817 0.5180532 0.5510231 0.5639837 0.6441112 0.6890885 0.7177820 0.8033590 0.8816459 0.8893312 0.9738558 0.9850571 0.9939008 1.0263263 1.0509286 1.1144339 1.1679904 1.1693773 1.1846532 1.1943943 1.1970418 1.2390773 1.2619953 1.2746073 1.3488772 1.3841320 1.4550678 1.4607603 1.5343080 1.5821794 1.6013579 1.6495038 1.6946013 1.7343782 1.7455921 1.7653271 1.8907540 1.8967938 1.9259911 1.9274893 1.9715771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 816.172 Mflops Seclr4(Backtransform (CPU)) : 0.030 305.630 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.80000 8542 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3849969 -3.3799910 -3.3799910 -3.3767342 -3.3756604 -2.0032712 -2.0032712 -2.0032138 -2.0031468 -2.0031468 -2.0031391 -2.0023241 -2.0023105 -2.0022697 -2.0021957 -1.4607777 -0.4189075 -0.3577136 -0.3577136 -0.2620807 -0.2177961 0.2335165 0.2775226 0.3039069 0.3039069 0.3516879 0.3853931 0.3853931 0.4492141 0.4873253 0.4969344 0.5305604 0.5305604 0.5407233 0.5524647 0.6438780 0.7044346 0.7044346 0.7982003 0.8922159 0.9439692 0.9763380 0.9941830 0.9941830 0.9963672 1.0179512 1.0440532 1.0440532 1.1690541 1.1842077 1.1950165 1.1950165 1.2621782 1.2713236 1.2713236 1.3171934 1.4274323 1.5411229 1.5411229 1.5535049 1.5669986 1.5958758 1.6450710 1.6450710 1.7484892 1.7581011 1.7581011 1.7889887 1.8437675 1.8482042 1.8482042 1.9293486 1.9303753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.960 Mflops Seclr4(Backtransform (CPU)) : 0.030 301.304 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.82000 8543 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849917 -3.3849911 -3.3799963 -3.3799957 -3.3767328 -3.3756613 -2.0032569 -2.0032566 -2.0031959 -2.0031478 -2.0031467 -2.0031443 -2.0023091 -2.0022655 -2.0022569 -2.0021763 -1.4607582 -0.4190309 -0.3581445 -0.3576854 -0.2601257 -0.2192742 0.2346124 0.2767001 0.3038214 0.3040112 0.3518389 0.3849093 0.3853433 0.4491824 0.4893101 0.4967978 0.5290186 0.5298360 0.5426364 0.5491191 0.6448593 0.7032599 0.7040202 0.7989757 0.8940730 0.9431740 0.9713188 0.9890465 0.9993136 1.0019440 1.0178909 1.0426468 1.0458564 1.1696966 1.1845779 1.1952209 1.1955666 1.2626032 1.2714094 1.2721690 1.3159232 1.4332019 1.5362573 1.5415372 1.5594867 1.5620896 1.5948914 1.6459514 1.6518478 1.7458749 1.7538113 1.7564000 1.7964898 1.8419455 1.8448334 1.8460712 1.9247024 1.9296497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.438 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.583 Mflops Seclr4(Backtransform (CPU)) : 0.030 296.154 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.84000 8544 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849786 -3.3849752 -3.3800118 -3.3800097 -3.3767293 -3.3756643 -2.0032589 -2.0032531 -2.0031688 -2.0031470 -2.0031412 -2.0030867 -2.0022936 -2.0022497 -2.0022256 -2.0021612 -1.4607009 -0.4188486 -0.3594132 -0.3576017 -0.2579817 -0.2203597 0.2359553 0.2753730 0.3038476 0.3045817 0.3522724 0.3832130 0.3849228 0.4493836 0.4912648 0.4963978 0.5255099 0.5273048 0.5466169 0.5466840 0.6468660 0.7007042 0.7037503 0.8013906 0.8986518 0.9373491 0.9616252 0.9771680 1.0043354 1.0093980 1.0229417 1.0451938 1.0549324 1.1708498 1.1848732 1.1948178 1.1966812 1.2629281 1.2709081 1.2731146 1.3166617 1.4385201 1.5255967 1.5357475 1.5576168 1.5628309 1.5952667 1.6439744 1.6656647 1.7363021 1.7514822 1.7650529 1.8038072 1.8418738 1.8430474 1.8474847 1.9240325 1.9341886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.160 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.98000 0.84000 8545 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849980 -3.3849738 -3.3800129 -3.3799893 -3.3767318 -3.3756621 -2.0032707 -2.0032533 -2.0031954 -2.0031497 -2.0031419 -2.0031174 -2.0023135 -2.0022812 -2.0022451 -2.0021701 -1.4607388 -0.4191269 -0.3583007 -0.3579269 -0.2582460 -0.2206984 0.2356343 0.2759141 0.3037792 0.3041014 0.3519805 0.3844701 0.3852134 0.4491689 0.4913067 0.4966640 0.5272831 0.5296867 0.5440310 0.5460097 0.6458463 0.7015750 0.7041810 0.7997353 0.8959281 0.9421578 0.9671957 0.9904842 0.9949896 1.0094837 1.0172556 1.0413959 1.0483251 1.1701811 1.1849043 1.1956694 1.1957914 1.2630493 1.2708902 1.2731099 1.3149005 1.4390424 1.5291372 1.5494627 1.5546263 1.5626127 1.5926652 1.6485642 1.6566156 1.7439653 1.7463238 1.7587497 1.8028508 1.8398340 1.8407958 1.8466065 1.9200967 1.9289493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.208 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.86000 8546 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849555 -3.3849502 -3.3800378 -3.3800339 -3.3767231 -3.3756693 -2.0032713 -2.0032648 -2.0031605 -2.0031447 -2.0031428 -2.0030888 -2.0023035 -2.0022754 -2.0022352 -2.0021641 -1.4606067 -0.4183604 -0.3614587 -0.3574653 -0.2558007 -0.2209537 0.2375096 0.2736053 0.3039827 0.3055766 0.3529807 0.3803720 0.3841343 0.4497449 0.4928788 0.4957057 0.5214758 0.5238702 0.5448069 0.5512136 0.6498870 0.6969774 0.7036500 0.8052054 0.9048772 0.9297382 0.9506719 0.9624107 1.0047590 1.0163202 1.0330490 1.0528073 1.0673137 1.1724911 1.1849979 1.1933107 1.1971507 1.2626428 1.2688272 1.2734757 1.3191875 1.4431809 1.5142430 1.5263878 1.5520243 1.5562808 1.6020708 1.6376056 1.6828990 1.7262348 1.7514226 1.7790562 1.8067676 1.8423798 1.8472612 1.8518703 1.9265275 1.9428676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.582 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.86000 8547 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3849482 -3.3800400 -3.3799923 -3.3767284 -3.3756654 -2.0032672 -2.0032598 -2.0031901 -2.0031594 -2.0031444 -2.0031116 -2.0023030 -2.0022760 -2.0022425 -2.0021715 -1.4606816 -0.4189163 -0.3594686 -0.3579342 -0.2562314 -0.2216815 0.2368927 0.2746356 0.3038279 0.3046680 0.3524092 0.3828071 0.3847387 0.4493883 0.4931901 0.4962535 0.5239243 0.5275326 0.5438698 0.5473536 0.6478955 0.6986000 0.7043912 0.8020945 0.9005060 0.9360673 0.9576375 0.9804178 1.0002231 1.0139558 1.0224041 1.0441477 1.0581102 1.1712363 1.1850771 1.1948892 1.1963818 1.2631662 1.2695463 1.2735823 1.3158716 1.4443111 1.5179824 1.5451088 1.5528108 1.5624713 1.5914994 1.6471842 1.6692805 1.7351935 1.7446574 1.7674168 1.8071402 1.8396868 1.8412963 1.8489837 1.9190827 1.9334372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1254.107 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 705.435 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.00000 0.92000 0.88000 8548 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849233 -3.3849153 -3.3800753 -3.3800677 -3.3767155 -3.3756764 -2.0032832 -2.0032670 -2.0031818 -2.0031679 -2.0031423 -2.0030913 -2.0023078 -2.0022837 -2.0022478 -2.0021647 -1.4604770 -0.4175700 -0.3641973 -0.3572773 -0.2537484 -0.2209629 0.2392268 0.2714885 0.3042340 0.3069162 0.3539692 0.3764987 0.3829942 0.4501567 0.4935799 0.4947268 0.5172960 0.5206930 0.5432314 0.5560223 0.6538116 0.6924193 0.7037425 0.8101020 0.9082468 0.9248561 0.9394291 0.9479604 1.0010776 1.0241223 1.0452862 1.0642128 1.0812327 1.1745248 1.1841792 1.1914254 1.1975662 1.2613574 1.2662339 1.2734809 1.3230321 1.4469462 1.5030313 1.5149767 1.5441730 1.5455737 1.6119502 1.6265719 1.7008857 1.7179187 1.7545867 1.7944921 1.8070843 1.8432230 1.8550822 1.8625399 1.9319253 1.9545578 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.141 Mflops Seclr4(Backtransform (CPU)) : 0.040 226.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.88000 8549 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849845 -3.3849128 -3.3800771 -3.3800057 -3.3767230 -3.3756705 -2.0032777 -2.0032695 -2.0031878 -2.0031751 -2.0031495 -2.0031125 -2.0023089 -2.0023040 -2.0022525 -2.0021777 -1.4605874 -0.4183995 -0.3614914 -0.3578067 -0.2542386 -0.2221173 0.2383602 0.2729293 0.3039782 0.3056619 0.3531136 0.3799735 0.3839299 0.4497698 0.4945913 0.4955610 0.5200525 0.5243841 0.5422356 0.5515542 0.6509906 0.6946193 0.7045964 0.8058232 0.9067616 0.9281007 0.9463705 0.9663754 1.0053598 1.0147827 1.0332395 1.0516975 1.0712162 1.1727809 1.1850833 1.1930912 1.1968245 1.2629611 1.2672120 1.2734905 1.3185929 1.4487955 1.5061818 1.5366735 1.5478933 1.5538851 1.5981148 1.6407640 1.6862479 1.7257079 1.7453864 1.7812817 1.8061480 1.8407189 1.8492583 1.8537093 1.9216209 1.9421316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.085 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.88000 8550 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850054 -3.3849101 -3.3800785 -3.3799835 -3.3767251 -3.3756683 -2.0032713 -2.0032697 -2.0031841 -2.0031589 -2.0031421 -2.0031002 -2.0022971 -2.0022745 -2.0022273 -2.0021627 -1.4606244 -0.4186775 -0.3599901 -0.3585645 -0.2544124 -0.2225081 0.2380731 0.2734509 0.3039331 0.3051695 0.3528305 0.3812798 0.3841314 0.4496297 0.4948682 0.4958481 0.5207910 0.5263403 0.5421393 0.5493550 0.6500149 0.6948126 0.7055362 0.8043159 0.9051712 0.9295339 0.9482350 0.9873824 0.9916158 1.0186723 1.0241708 1.0465407 1.0685306 1.1723359 1.1854796 1.1942633 1.1966129 1.2635146 1.2680313 1.2739121 1.3171321 1.4494224 1.5060780 1.5430180 1.5567639 1.5576335 1.5871851 1.6507045 1.6765588 1.7336850 1.7378982 1.7753215 1.8063405 1.8415798 1.8449189 1.8530683 1.9177386 1.9378483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.518 Mflops Seclr4(Backtransform (CPU)) : 0.020 451.956 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.90000 8551 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848819 -3.3848707 -3.3801225 -3.3801109 -3.3767057 -3.3756854 -2.0032982 -2.0032688 -2.0031943 -2.0031723 -2.0031418 -2.0030931 -2.0023111 -2.0022879 -2.0022619 -2.0021647 -1.4603137 -0.4164840 -0.3675313 -0.3570406 -0.2519741 -0.2203212 0.2410452 0.2691260 0.3046041 0.3085201 0.3552318 0.3717377 0.3815179 0.4504980 0.4926965 0.4934805 0.5130772 0.5187344 0.5420589 0.5608984 0.6584399 0.6874390 0.7040341 0.8157296 0.9025066 0.9213379 0.9283611 0.9427993 0.9949156 1.0338025 1.0579511 1.0775411 1.0958374 1.1769622 1.1820887 1.1899586 1.1979001 1.2593132 1.2641440 1.2734926 1.3278953 1.4493834 1.4921657 1.5022917 1.5301179 1.5393817 1.6114861 1.6218841 1.7118819 1.7176967 1.7620935 1.7981693 1.8189822 1.8463129 1.8641017 1.8792092 1.9401284 1.9682612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 654.317 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.687 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.4, HORB = 0.0, DIAG = 1.0 K= 1.02000 0.92000 0.90000 8552 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849622 -3.3848671 -3.3801239 -3.3800286 -3.3767144 -3.3756774 -2.0032824 -2.0032681 -2.0031797 -2.0031647 -2.0031431 -2.0030921 -2.0023070 -2.0022844 -2.0022482 -2.0021636 -1.4604578 -0.4175802 -0.3642138 -0.3576188 -0.2524318 -0.2219122 0.2399905 0.2708884 0.3042444 0.3069984 0.3541000 0.3761112 0.3827766 0.4502040 0.4945768 0.4948998 0.5160888 0.5215536 0.5408633 0.5561235 0.6550151 0.6898882 0.7048876 0.8105964 0.9096405 0.9222227 0.9366767 0.9520078 1.0031336 1.0211869 1.0452641 1.0628887 1.0857358 1.1750335 1.1849296 1.1909055 1.1975257 1.2620373 1.2652620 1.2735174 1.3227711 1.4521493 1.4943469 1.5270465 1.5403148 1.5411330 1.6081651 1.6300589 1.7038635 1.7186348 1.7485926 1.7962061 1.8049171 1.8429230 1.8584735 1.8661255 1.9273344 1.9539620 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.90000 8553 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850062 -3.3848627 -3.3801281 -3.3799852 -3.3767196 -3.3756735 -2.0032754 -2.0032683 -2.0032071 -2.0031744 -2.0031539 -2.0031148 -2.0023096 -2.0022883 -2.0022597 -2.0021725 -1.4605304 -0.4181334 -0.3617114 -0.3587070 -0.2526818 -0.2227319 0.2394578 0.2718677 0.3041231 0.3060829 0.3535231 0.3785725 0.3832307 0.4500298 0.4951537 0.4958636 0.5171393 0.5241329 0.5408692 0.5524717 0.6532014 0.6901529 0.7065536 0.8077865 0.9114915 0.9209855 0.9374133 0.9763031 0.9994989 1.0164036 1.0331582 1.0531444 1.0818261 1.1738575 1.1853822 1.1924807 1.1964136 1.2630647 1.2649675 1.2737862 1.3199699 1.4534848 1.4936786 1.5370527 1.5452599 1.5562220 1.5914436 1.6476453 1.6896503 1.7254838 1.7387132 1.7883540 1.8015029 1.8436832 1.8553594 1.8586150 1.9194238 1.9465818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.92000 8554 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848317 -3.3848176 -3.3801787 -3.3801632 -3.3766937 -3.3756964 -2.0033057 -2.0032718 -2.0031926 -2.0031752 -2.0031451 -2.0030989 -2.0023210 -2.0022878 -2.0022658 -2.0021657 -1.4601194 -0.4151123 -0.3713581 -0.3567587 -0.2505725 -0.2190216 0.2428826 0.2666133 0.3050918 0.3103175 0.3567672 0.3662542 0.3797301 0.4506533 0.4901173 0.4919560 0.5088537 0.5180574 0.5417041 0.5657567 0.6634212 0.6825236 0.7045162 0.8217300 0.8930341 0.9085438 0.9177545 0.9527577 0.9872850 1.0456555 1.0703935 1.0917718 1.1105284 1.1780985 1.1795238 1.1897092 1.1981555 1.2562026 1.2626868 1.2740655 1.3334676 1.4496868 1.4818584 1.4892840 1.5152497 1.5344102 1.5934887 1.6306921 1.7076818 1.7326463 1.7743615 1.7958915 1.8363565 1.8523709 1.8770732 1.8974308 1.9511561 1.9831934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 749.727 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 0.92000 8555 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849314 -3.3848126 -3.3801803 -3.3800627 -3.3767046 -3.3756864 -2.0032988 -2.0032707 -2.0031938 -2.0031725 -2.0031444 -2.0030956 -2.0023150 -2.0022881 -2.0022624 -2.0021648 -1.4602946 -0.4164659 -0.3675349 -0.3573800 -0.2509446 -0.2210160 0.2417173 0.2686081 0.3046250 0.3085947 0.3553564 0.3713586 0.3812935 0.4505642 0.4932921 0.4934822 0.5121305 0.5199127 0.5399423 0.5608347 0.6597708 0.6847567 0.7052992 0.8160263 0.9028455 0.9149958 0.9352960 0.9420649 0.9970271 1.0311912 1.0575833 1.0760330 1.1005595 1.1773386 1.1827514 1.1894319 1.1978249 1.2591587 1.2636556 1.2736821 1.3278156 1.4536311 1.4828573 1.5156417 1.5258922 1.5345246 1.6123605 1.6212631 1.7102715 1.7233239 1.7559479 1.7962473 1.8195492 1.8469464 1.8675768 1.8833854 1.9358081 1.9679469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.92000 8556 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3848058 -3.3801863 -3.3799969 -3.3767121 -3.3756805 -2.0032884 -2.0032744 -2.0032108 -2.0031812 -2.0031541 -2.0031154 -2.0023149 -2.0023110 -2.0022708 -2.0021782 -1.4604009 -0.4172881 -0.3643326 -0.3585825 -0.2511896 -0.2222696 0.2410086 0.2699721 0.3044085 0.3073409 0.3544915 0.3747952 0.3820411 0.4504810 0.4941962 0.4955231 0.5134041 0.5221220 0.5398067 0.5563126 0.6573240 0.6849432 0.7074371 0.8121361 0.9090175 0.9176597 0.9309985 0.9624766 1.0067842 1.0146966 1.0440772 1.0631877 1.0962334 1.1759558 1.1850838 1.1901844 1.1967061 1.2612341 1.2634306 1.2735854 1.3241855 1.4557795 1.4816664 1.5297664 1.5322588 1.5477120 1.6018279 1.6383709 1.7050585 1.7195904 1.7415048 1.7952412 1.8060195 1.8469022 1.8645473 1.8720676 1.9246047 1.9586592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.94000 0.92000 8557 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850189 -3.3848038 -3.3801888 -3.3799749 -3.3767140 -3.3756786 -2.0032785 -2.0032692 -2.0032217 -2.0031772 -2.0031740 -2.0031041 -2.0023190 -2.0022682 -2.0022543 -2.0021588 -1.4604366 -0.4175637 -0.3626194 -0.3596151 -0.2512757 -0.2226969 0.2407693 0.2704598 0.3043660 0.3068604 0.3542024 0.3760652 0.3822024 0.4504487 0.4944835 0.4962335 0.5136552 0.5231176 0.5402027 0.5542355 0.6564928 0.6847806 0.7084512 0.8107746 0.9114361 0.9189114 0.9271725 0.9876843 0.9879525 1.0190805 1.0351219 1.0585619 1.0950085 1.1755339 1.1856997 1.1907782 1.1965000 1.2622144 1.2629865 1.2733507 1.3229583 1.4565019 1.4812473 1.5313971 1.5330016 1.5652252 1.5876738 1.6518875 1.6957639 1.7210281 1.7364496 1.7952171 1.8002860 1.8478427 1.8649275 1.8663674 1.9204206 1.9555583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.361 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.944 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.94000 8558 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847725 -3.3847542 -3.3802443 -3.3802245 -3.3766797 -3.3757092 -2.0033118 -2.0032719 -2.0031924 -2.0031737 -2.0031439 -2.0030988 -2.0023233 -2.0022869 -2.0022689 -2.0021650 -1.4598969 -0.4134688 -0.3755758 -0.3564357 -0.2495598 -0.2171346 0.2446423 0.2640374 0.3057026 0.3122494 0.3585656 0.3602462 0.3776606 0.4505277 0.4864554 0.4901715 0.5046421 0.5177256 0.5427317 0.5705430 0.6677795 0.6786908 0.7051692 0.8277422 0.8829471 0.8942326 0.9077907 0.9673999 0.9787458 1.0597390 1.0822868 1.1062437 1.1249335 1.1727028 1.1822450 1.1902888 1.1982448 1.2526576 1.2615330 1.2747872 1.3395572 1.4463908 1.4721329 1.4776347 1.5003080 1.5313430 1.5737319 1.6377837 1.7048467 1.7466756 1.7896039 1.7942560 1.8517637 1.8618885 1.8948733 1.9153387 1.9655796 1.9986105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.800 Mflops Seclr4(Backtransform (CPU)) : 0.020 454.546 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.5, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.94000 8559 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848908 -3.3847490 -3.3802462 -3.3801054 -3.3766927 -3.3756973 -2.0033056 -2.0032722 -2.0031971 -2.0031760 -2.0031457 -2.0030960 -2.0023181 -2.0022939 -2.0022716 -2.0021645 -1.4601003 -0.4150670 -0.3713508 -0.3570949 -0.2498389 -0.2194534 0.2434656 0.2661871 0.3051247 0.3103809 0.3568817 0.3658858 0.3795043 0.4507363 0.4903432 0.4918376 0.5081263 0.5193002 0.5400115 0.5655800 0.6649077 0.6796903 0.7058403 0.8217125 0.8930330 0.9028931 0.9242458 0.9523029 0.9895379 1.0434017 1.0697282 1.0901627 1.1152748 1.1783405 1.1799231 1.1894479 1.1980148 1.2556444 1.2626804 1.2741777 1.3335091 1.4517603 1.4727180 1.5029017 1.5113582 1.5302339 1.5961019 1.6291326 1.7068498 1.7366033 1.7687808 1.7933882 1.8376442 1.8534058 1.8803062 1.9013766 1.9477110 1.9832874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 849.461 Mflops Seclr4(Backtransform (CPU)) : 0.040 229.874 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.04000 0.90000 0.94000 8560 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849770 -3.3847400 -3.3802541 -3.3800189 -3.3767023 -3.3756894 -2.0033011 -2.0032769 -2.0032184 -2.0031876 -2.0031580 -2.0031150 -2.0023198 -2.0023177 -2.0022858 -2.0021780 -1.4602379 -0.4161494 -0.3675951 -0.3583606 -0.2500358 -0.2211019 0.2426631 0.2678511 0.3048003 0.3088617 0.3557295 0.3701154 0.3805552 0.4508589 0.4929628 0.4934099 0.5097571 0.5209306 0.5392772 0.5605430 0.6621425 0.6795324 0.7082246 0.8168828 0.8989969 0.9092569 0.9388774 0.9488018 1.0026009 1.0240581 1.0555985 1.0754513 1.1107345 1.1781393 1.1827025 1.1890907 1.1969391 1.2574530 1.2629821 1.2737447 1.3292682 1.4542422 1.4716781 1.5139087 1.5278351 1.5369124 1.6123128 1.6252549 1.7083017 1.7277868 1.7474063 1.7906373 1.8248382 1.8515644 1.8734851 1.8890904 1.9332998 1.9731038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.810 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.94000 8561 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850212 -3.3847356 -3.3802579 -3.3799746 -3.3767066 -3.3756855 -2.0032855 -2.0032782 -2.0032203 -2.0031810 -2.0031746 -2.0031038 -2.0023188 -2.0022795 -2.0022570 -2.0021621 -1.4603073 -0.4166954 -0.3647540 -0.3599199 -0.2501391 -0.2219575 0.2422556 0.2687709 0.3046923 0.3079670 0.3551514 0.3724761 0.3809303 0.4509189 0.4935538 0.4951662 0.5100439 0.5221029 0.5398489 0.5569187 0.6606898 0.6790134 0.7100659 0.8142893 0.9015748 0.9158474 0.9291618 0.9745812 0.9998738 1.0166264 1.0423400 1.0673217 1.1089766 1.1775369 1.1851842 1.1892278 1.1964899 1.2588444 1.2629682 1.2734628 1.3272416 1.4553303 1.4712795 1.5164071 1.5286492 1.5620939 1.5946329 1.6479543 1.7065633 1.7161261 1.7377931 1.7890477 1.8162988 1.8529401 1.8726549 1.8807502 1.9249327 1.9681029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.500 930.436 Mflops Seclr4(Backtransform (CPU)) : 0.010 904.499 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.84000 0.96000 8562 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847047 -3.3846817 -3.3803196 -3.3802953 -3.3766634 -3.3757239 -2.0033191 -2.0032737 -2.0031904 -2.0031844 -2.0031521 -2.0030995 -2.0023259 -2.0022883 -2.0022814 -2.0021603 -1.4596497 -0.4115707 -0.3800860 -0.3560771 -0.2488826 -0.2147963 0.2461929 0.2614795 0.3064316 0.3142664 0.3539466 0.3606139 0.3753420 0.4500510 0.4824744 0.4881259 0.5004388 0.5168000 0.5454831 0.5751982 0.6683059 0.6790522 0.7059515 0.8332964 0.8732059 0.8809373 0.8986294 0.9696352 0.9837683 1.0759775 1.0933431 1.1205377 1.1385596 1.1661972 1.1845088 1.1914481 1.1979684 1.2487963 1.2602125 1.2756008 1.3459289 1.4378998 1.4628530 1.4692821 1.4857930 1.5303425 1.5530356 1.6428315 1.7028556 1.7615062 1.7938292 1.8051944 1.8649521 1.8754588 1.9162913 1.9310230 1.9835661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 0.96000 8563 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848408 -3.3846766 -3.3803211 -3.3801577 -3.3766787 -3.3757101 -2.0033118 -2.0032736 -2.0031984 -2.0031820 -2.0031474 -2.0030961 -2.0023204 -2.0023031 -2.0022768 -2.0021641 -1.4598780 -0.4133978 -0.3755597 -0.3567679 -0.2490939 -0.2173320 0.2451335 0.2637118 0.3057424 0.3122986 0.3586695 0.3598894 0.3774380 0.4506201 0.4863817 0.4900600 0.5040682 0.5186665 0.5416603 0.5702831 0.6690226 0.6761171 0.7064884 0.8271964 0.8829068 0.8904109 0.9129134 0.9661755 0.9819752 1.0577323 1.0813822 1.1046260 1.1294422 1.1727008 1.1823691 1.1902573 1.1980189 1.2518627 1.2616280 1.2748025 1.3396676 1.4444169 1.4655658 1.4902574 1.4970960 1.5284003 1.5768720 1.6366936 1.7040379 1.7487949 1.7845772 1.7924472 1.8539639 1.8628062 1.8973061 1.9181036 1.9634717 1.9992255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1098.249 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.04000 0.88000 0.96000 8564 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849472 -3.3846652 -3.3803302 -3.3800504 -3.3766896 -3.3757001 -2.0033098 -2.0032745 -2.0032043 -2.0031790 -2.0031533 -2.0030932 -2.0023142 -2.0023046 -2.0022752 -2.0021635 -1.4600439 -0.4147282 -0.3713673 -0.3580759 -0.2492391 -0.2192950 0.2443448 0.2655956 0.3053046 0.3105789 0.3572372 0.3647073 0.3787845 0.4510440 0.4898470 0.4914846 0.5061146 0.5202043 0.5398988 0.5649652 0.6669546 0.6746840 0.7089399 0.8214550 0.8889819 0.8982574 0.9353741 0.9519428 0.9955556 1.0369547 1.0671972 1.0890459 1.1250509 1.1781131 1.1807473 1.1897784 1.1974096 1.2539116 1.2624721 1.2740847 1.3351459 1.4458866 1.4662527 1.4983102 1.5227156 1.5281358 1.6058465 1.6255263 1.7048727 1.7398007 1.7602030 1.7879405 1.8442785 1.8582552 1.8848470 1.9061322 1.9462792 1.9890238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 756.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 461.053 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 0.96000 8565 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850136 -3.3846588 -3.3803360 -3.3799846 -3.3766970 -3.3756943 -2.0033036 -2.0032795 -2.0032198 -2.0031867 -2.0031744 -2.0031162 -2.0023204 -2.0023191 -2.0022823 -2.0021784 -1.4601446 -0.4155367 -0.3678053 -0.3598455 -0.2493257 -0.2205371 0.2438560 0.2668739 0.3051068 0.3093416 0.3563630 0.3679508 0.3794183 0.4513163 0.4923526 0.4924643 0.5065651 0.5213338 0.5400727 0.5603123 0.6652386 0.6735285 0.7113551 0.8176441 0.8922087 0.9052537 0.9407036 0.9610159 1.0093653 1.0143428 1.0522840 1.0784575 1.1228157 1.1794970 1.1821346 1.1894352 1.1962409 1.2549258 1.2627300 1.2736259 1.3323745 1.4461195 1.4671510 1.5005962 1.5264698 1.5522878 1.6066300 1.6365277 1.7065023 1.7275987 1.7408276 1.7839311 1.8351086 1.8587774 1.8812034 1.8962465 1.9335576 1.9831520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 1025.032 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.08000 0.92000 0.96000 8566 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850354 -3.3846564 -3.3803378 -3.3799623 -3.3766989 -3.3756923 -2.0032793 -2.0032785 -2.0032135 -2.0031824 -2.0031760 -2.0031022 -2.0023185 -2.0022740 -2.0022586 -2.0021584 -1.4601783 -0.4158078 -0.3659860 -0.3610558 -0.2493543 -0.2209620 0.2436924 0.2673297 0.3050674 0.3088773 0.3560726 0.3691281 0.3795716 0.4514137 0.4926567 0.4934919 0.5064667 0.5217622 0.5406010 0.5582858 0.6646346 0.6730669 0.7123150 0.8163280 0.8932736 0.9086496 0.9358864 0.9855377 0.9893700 1.0198372 1.0430072 1.0748248 1.1222265 1.1794063 1.1836089 1.1894281 1.1961142 1.2554770 1.2629187 1.2736389 1.3315054 1.4461241 1.4675573 1.5013799 1.5263853 1.5718169 1.5906737 1.6528455 1.7093940 1.7116979 1.7380718 1.7827746 1.8309969 1.8599053 1.8813295 1.8922122 1.9288988 1.9812537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 788.655 Mflops Seclr4(Backtransform (CPU)) : 0.040 225.569 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.82000 0.98000 8567 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3846286 -3.3846005 -3.3804039 -3.3803748 -3.3766460 -3.3757403 -2.0033271 -2.0032754 -2.0032060 -2.0031981 -2.0031601 -2.0031001 -2.0023278 -2.0023083 -2.0022906 -2.0021612 -1.4593817 -0.4094397 -0.3847955 -0.3556878 -0.2484517 -0.2121734 0.2473739 0.2590170 0.3072779 0.3163300 0.3476296 0.3629118 0.3728115 0.4491947 0.4786678 0.4858327 0.4962393 0.5149975 0.5498033 0.5796768 0.6652314 0.6831268 0.7068045 0.8374797 0.8652030 0.8692365 0.8904231 0.9602126 1.0010399 1.0941269 1.1032082 1.1343487 1.1510690 1.1590605 1.1865579 1.1933194 1.1973495 1.2448521 1.2586861 1.2765835 1.3525116 1.4250243 1.4536818 1.4641416 1.4725390 1.5295965 1.5336309 1.6462386 1.7016557 1.7779626 1.7950833 1.8196828 1.8771267 1.8933597 1.9389788 1.9437861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 1102.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.931 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.84000 0.98000 8568 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3847822 -3.3845958 -3.3804044 -3.3802192 -3.3766621 -3.3757247 -2.0033170 -2.0032745 -2.0031862 -2.0031823 -2.0031502 -2.0030978 -2.0023256 -2.0022965 -2.0022732 -2.0021592 -1.4596309 -0.4114763 -0.3800625 -0.3564040 -0.2486318 -0.2148124 0.2465905 0.2612651 0.3064753 0.3143012 0.3535996 0.3607165 0.3751277 0.4501447 0.4822528 0.4880286 0.4999794 0.5172806 0.5450510 0.5748868 0.6673951 0.6786567 0.7071984 0.8318557 0.8735130 0.8788019 0.9028508 0.9695616 0.9858442 1.0741032 1.0922618 1.1189994 1.1428040 1.1662121 1.1845554 1.1918399 1.1978311 1.2481214 1.2603260 1.2755568 1.3462422 1.4322626 1.4605275 1.4788477 1.4833802 1.5289286 1.5568276 1.6424630 1.7020423 1.7617969 1.7907089 1.8035581 1.8683499 1.8758312 1.9176194 1.9326533 1.9829263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.789 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.86000 0.98000 8569 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849086 -3.3845822 -3.3804152 -3.3800915 -3.3766757 -3.3757127 -2.0033159 -2.0032741 -2.0031998 -2.0031833 -2.0031521 -2.0030925 -2.0023165 -2.0023043 -2.0022772 -2.0021629 -1.4598218 -0.4130398 -0.3755393 -0.3577425 -0.2487455 -0.2169890 0.2459494 0.2632887 0.3059194 0.3124331 0.3587630 0.3590090 0.3767510 0.4509290 0.4856277 0.4897344 0.5023955 0.5191093 0.5421317 0.5694597 0.6668374 0.6752978 0.7095703 0.8251411 0.8800906 0.8874903 0.9232675 0.9649896 0.9890694 1.0516788 1.0784906 1.1032858 1.1385932 1.1723468 1.1828135 1.1912291 1.1974372 1.2501135 1.2615757 1.2746098 1.3413397 1.4329151 1.4629427 1.4839645 1.5113106 1.5274606 1.5875863 1.6343655 1.7017492 1.7491563 1.7768903 1.7883186 1.8624590 1.8671561 1.8994281 1.9214375 1.9633907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 751.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 927.338 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.06000 0.88000 0.98000 8570 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849963 -3.3845735 -3.3804231 -3.3800055 -3.3766852 -3.3757050 -2.0033253 -2.0032792 -2.0032230 -2.0031946 -2.0031736 -2.0031149 -2.0023241 -2.0023211 -2.0022978 -2.0021780 -1.4599509 -0.4140992 -0.3714576 -0.3596135 -0.2488120 -0.2185409 0.2454927 0.2648463 0.3056172 0.3109234 0.3578342 0.3626704 0.3776648 0.4515156 0.4885552 0.4908945 0.5031976 0.5204195 0.5414094 0.5641658 0.6653624 0.6731373 0.7123098 0.8200130 0.8843972 0.8949659 0.9477816 0.9535214 1.0036477 1.0272205 1.0630299 1.0911913 1.1361192 1.1771268 1.1813508 1.1908101 1.1962629 1.2508065 1.2621097 1.2738290 1.3380508 1.4324690 1.4649534 1.4857458 1.5264459 1.5407613 1.6177632 1.6217726 1.7021687 1.7415507 1.7501828 1.7807836 1.8554416 1.8655806 1.8906069 1.9111463 1.9471200 1.9996693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.040 228.572 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.90000 0.98000 8571 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850397 -3.3845689 -3.3804265 -3.3799603 -3.3766894 -3.3757010 -2.0032936 -2.0032790 -2.0032115 -2.0031863 -2.0031766 -2.0031009 -2.0023176 -2.0022853 -2.0022611 -2.0021611 -1.4600160 -0.4146338 -0.3684116 -0.3615249 -0.2488423 -0.2193481 0.2452589 0.2657041 0.3055213 0.3100459 0.3572489 0.3648280 0.3780153 0.4518387 0.4904479 0.4915040 0.5030170 0.5211198 0.5420018 0.5605258 0.6643297 0.6720989 0.7140231 0.8173104 0.8866507 0.8998556 0.9461664 0.9739651 1.0012407 1.0178130 1.0488607 1.0848282 1.1352337 1.1800003 1.1812348 1.1907712 1.1959185 1.2516751 1.2626977 1.2737428 1.3365183 1.4321039 1.4661785 1.4868499 1.5261022 1.5674410 1.5991243 1.6477961 1.7039455 1.7232686 1.7399748 1.7778128 1.8486495 1.8672049 1.8901080 1.9045756 1.9376979 1.9968853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 695.872 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.758 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.80000 1.00000 8572 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3845444 -3.3845108 -3.3804963 -3.3804617 -3.3766262 -3.3757585 -2.0033314 -2.0032745 -2.0032056 -2.0031991 -2.0031592 -2.0030982 -2.0023289 -2.0023098 -2.0022896 -2.0021605 -1.4590968 -0.4071021 -0.3896169 -0.3552733 -0.2481732 -0.2094302 0.2479979 0.2567223 0.3082399 0.3184102 0.3416077 0.3654549 0.3701082 0.4479900 0.4752621 0.4833091 0.4920367 0.5124836 0.5552525 0.5839407 0.6617257 0.6873372 0.7076490 0.8385599 0.8589188 0.8617391 0.8833124 0.9506906 1.0187762 1.1112902 1.1135748 1.1474206 1.1521151 1.1625502 1.1885634 1.1963467 1.1964587 1.2412466 1.2569945 1.2777823 1.3593996 1.4100142 1.4435696 1.4607697 1.4620941 1.5104897 1.5343604 1.6485534 1.7012101 1.7960551 1.7986285 1.8331892 1.8889385 1.9149419 1.9535651 1.9610743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1852.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.991 Mflops Seclr4(Backtransform (CPU)) : 0.030 299.062 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.82000 1.00000 8573 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847143 -3.3845066 -3.3804962 -3.3802902 -3.3766450 -3.3757411 -2.0033271 -2.0032745 -2.0031979 -2.0031874 -2.0031552 -2.0030990 -2.0023273 -2.0023017 -2.0022757 -2.0021607 -1.4593630 -0.4093251 -0.3847650 -0.3560089 -0.2483560 -0.2120686 0.2476799 0.2589218 0.3073229 0.3163480 0.3472923 0.3630105 0.3726097 0.4492773 0.4783788 0.4857488 0.4958748 0.5150944 0.5498228 0.5793497 0.6634294 0.6836508 0.7079054 0.8346879 0.8664052 0.8683965 0.8942227 0.9611535 1.0020315 1.0922173 1.1020279 1.1329214 1.1550187 1.1590403 1.1864759 1.1940849 1.1972647 1.2443892 1.2587671 1.2764660 1.3529390 1.4177120 1.4551773 1.4683937 1.4718789 1.5309989 1.5368287 1.6464750 1.7008232 1.7765525 1.7929148 1.8192725 1.8812957 1.8930236 1.9391859 1.9446285 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.010 899.367 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.84000 1.00000 8574 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848606 -3.3844911 -3.3805084 -3.3801418 -3.3766593 -3.3757272 -2.0033171 -2.0032743 -2.0031862 -2.0031807 -2.0031495 -2.0030903 -2.0023186 -2.0022982 -2.0022738 -2.0021574 -1.4595750 -0.4111026 -0.3800095 -0.3573678 -0.2484640 -0.2143560 0.2473487 0.2610114 0.3066441 0.3143803 0.3525263 0.3610275 0.3744855 0.4504350 0.4813783 0.4877331 0.4986072 0.5172797 0.5458949 0.5739574 0.6624297 0.6805990 0.7100787 0.8271739 0.8733792 0.8773892 0.9124471 0.9702677 0.9909869 1.0680876 1.0892066 1.1177126 1.1511756 1.1657701 1.1845179 1.1933855 1.1972245 1.2463541 1.2605530 1.2753568 1.3477441 1.4181155 1.4593540 1.4715165 1.4990695 1.5296784 1.5681644 1.6416602 1.6996615 1.7593983 1.7843551 1.8006780 1.8783775 1.8789690 1.9172660 1.9347825 1.9841757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 744.753 Mflops Seclr4(Backtransform (CPU)) : 0.010 909.646 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.86000 1.00000 8575 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849691 -3.3844802 -3.3805180 -3.3800351 -3.3766701 -3.3757175 -2.0033294 -2.0032764 -2.0032104 -2.0031756 -2.0031716 -2.0031104 -2.0023271 -2.0023012 -2.0022921 -2.0021660 -1.4597291 -0.4123981 -0.3755443 -0.3592954 -0.2485238 -0.2161259 0.2470627 0.2627698 0.3062267 0.3126616 0.3568369 0.3595656 0.3756803 0.4514026 0.4841713 0.4891861 0.4998294 0.5189401 0.5441045 0.5683039 0.6603396 0.6785022 0.7129098 0.8206505 0.8790511 0.8852281 0.9353664 0.9659599 0.9977517 1.0422755 1.0738700 1.1049368 1.1486483 1.1714933 1.1829458 1.1929033 1.1962217 1.2470462 1.2613558 1.2743042 1.3440395 1.4173015 1.4619644 1.4728556 1.5285717 1.5286832 1.6023404 1.6304311 1.6985077 1.7482522 1.7684193 1.7812303 1.8737580 1.8761445 1.9018250 1.9245233 1.9654514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 769.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.215 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.88000 1.00000 8576 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850342 -3.3844733 -3.3805238 -3.3799695 -3.3766780 -3.3757115 -2.0033219 -2.0032789 -2.0032164 -2.0031941 -2.0031773 -2.0030993 -2.0023174 -2.0022997 -2.0022818 -2.0021644 -1.4598227 -0.4131859 -0.3717424 -0.3615262 -0.2485524 -0.2172447 0.2468757 0.2639576 0.3060534 0.3114341 0.3586747 0.3597391 0.3762697 0.4520639 0.4864115 0.4900867 0.4997863 0.5199809 0.5442181 0.5635281 0.6585750 0.6773387 0.7151175 0.8164345 0.8827715 0.8910441 0.9579247 0.9608645 1.0125649 1.0155051 1.0578826 1.0966297 1.1474518 1.1753582 1.1823258 1.1927060 1.1957189 1.2473852 1.2621285 1.2738913 1.3418379 1.4165961 1.4638563 1.4737923 1.5279734 1.5571502 1.6120433 1.6348308 1.6995824 1.7404093 1.7429173 1.7745017 1.8682241 1.8749550 1.8988178 1.9161620 1.9520519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.010 899.367 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.10000 0.90000 1.00000 8577 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850560 -3.3844710 -3.3805254 -3.3799465 -3.3766798 -3.3757095 -2.0032866 -2.0032787 -2.0032042 -2.0031883 -2.0031775 -2.0030985 -2.0023166 -2.0022792 -2.0022624 -2.0021573 -1.4598540 -0.4134501 -0.3698786 -0.3628578 -0.2485608 -0.2176273 0.2468106 0.2643805 0.3060205 0.3109768 0.3583808 0.3607796 0.3764300 0.4523042 0.4873459 0.4904021 0.4995263 0.5203388 0.5446958 0.5614907 0.6579078 0.6769727 0.7159344 0.8149878 0.8840821 0.8933136 0.9546468 0.9844846 0.9915285 1.0221306 1.0481438 1.0937863 1.1471391 1.1768694 1.1825434 1.1926801 1.1953833 1.2477328 1.2625058 1.2739924 1.3411485 1.4163377 1.4645507 1.4742131 1.5277912 1.5771250 1.5952303 1.6521733 1.7004948 1.7240379 1.7415086 1.7728302 1.8639214 1.8763948 1.9000176 1.9126177 1.9468340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.388 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 816.172 Mflops Seclr4(Backtransform (CPU)) : 0.030 305.630 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.84000 8578 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849969 -3.3849969 -3.3799910 -3.3799910 -3.3767343 -3.3756604 -2.0032729 -2.0032729 -2.0032097 -2.0031471 -2.0031471 -2.0031435 -2.0023234 -2.0023122 -2.0022687 -2.0021939 -1.4607769 -0.4194061 -0.3577126 -0.3577126 -0.2585203 -0.2210401 0.2352984 0.2764659 0.3036567 0.3036567 0.3516900 0.3856285 0.3856285 0.4489190 0.4913151 0.4969366 0.5311216 0.5311216 0.5407236 0.5450455 0.6447817 0.7035704 0.7035704 0.7980194 0.8929713 0.9489462 0.9762619 0.9969531 0.9982026 0.9982026 1.0147492 1.0382810 1.0382810 1.1691506 1.1846006 1.1957576 1.1957576 1.2635442 1.2719988 1.2719988 1.3130011 1.4395700 1.5488883 1.5488883 1.5532870 1.5554145 1.5964045 1.6489715 1.6489715 1.7484091 1.7484091 1.7490511 1.8011610 1.8401363 1.8401363 1.8416633 1.9162756 1.9234166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.010 898.747 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.98000 0.86000 8579 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849917 -3.3849910 -3.3799961 -3.3799957 -3.3767328 -3.3756613 -2.0032578 -2.0032565 -2.0031930 -2.0031468 -2.0031450 -2.0031294 -2.0023036 -2.0022615 -2.0022348 -2.0021710 -1.4607575 -0.4194752 -0.3581405 -0.3576844 -0.2566968 -0.2224224 0.2362417 0.2757151 0.3035988 0.3037962 0.3518411 0.3851156 0.3855516 0.4489217 0.4933496 0.4968039 0.5294350 0.5302280 0.5421264 0.5427272 0.6457254 0.7024316 0.7032537 0.7988043 0.8947922 0.9478659 0.9715190 0.9889805 1.0029026 1.0049840 1.0155886 1.0373103 1.0410717 1.1698446 1.1850131 1.1961591 1.1963714 1.2638489 1.2719555 1.2730479 1.3121772 1.4454535 1.5406572 1.5461961 1.5526591 1.5626720 1.5941732 1.6492641 1.6563357 1.7403265 1.7447691 1.7543741 1.8074897 1.8373229 1.8378419 1.8430273 1.9117833 1.9229938 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 893.596 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.88000 8580 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849787 -3.3849752 -3.3800120 -3.3800098 -3.3767295 -3.3756643 -2.0032696 -2.0032639 -2.0031706 -2.0031466 -2.0031432 -2.0030883 -2.0023001 -2.0022951 -2.0022340 -2.0021696 -1.4607003 -0.4192360 -0.3594035 -0.3576009 -0.2547909 -0.2233081 0.2374132 0.2744572 0.3036554 0.3044145 0.3522665 0.3833809 0.3850976 0.4491635 0.4952117 0.4964002 0.5257924 0.5274808 0.5403025 0.5467820 0.6477799 0.6998273 0.7031056 0.8012155 0.8993664 0.9418988 0.9618486 0.9751763 1.0067863 1.0107975 1.0227607 1.0410527 1.0517609 1.1709422 1.1854023 1.1951600 1.1972464 1.2641057 1.2708815 1.2735596 1.3135117 1.4506769 1.5293603 1.5384240 1.5491413 1.5664263 1.5927950 1.6459138 1.6712477 1.7313658 1.7428806 1.7647072 1.8104440 1.8365661 1.8407780 1.8462869 1.9114211 1.9277657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.066 Mflops Seclr4(Backtransform (CPU)) : 0.040 224.042 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.88000 8581 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849980 -3.3849738 -3.3800127 -3.3799889 -3.3767319 -3.3756621 -2.0032700 -2.0032631 -2.0031614 -2.0031458 -2.0031418 -2.0031119 -2.0023106 -2.0022944 -2.0022526 -2.0021771 -1.4607382 -0.4195164 -0.3582950 -0.3579260 -0.2549883 -0.2237111 0.2370990 0.2750127 0.3035812 0.3039227 0.3519785 0.3846579 0.3853859 0.4489424 0.4953457 0.4966725 0.5276139 0.5298282 0.5395803 0.5441448 0.6466662 0.7007382 0.7035682 0.7995766 0.8966302 0.9465586 0.9667286 0.9899621 0.9980732 1.0127556 1.0153281 1.0363644 1.0446496 1.1702643 1.1854229 1.1962658 1.1962916 1.2648139 1.2713319 1.2735997 1.3116303 1.4512928 1.5330449 1.5436693 1.5560805 1.5649635 1.5907487 1.6521634 1.6605534 1.7380998 1.7384052 1.7578512 1.8117305 1.8359543 1.8362044 1.8443865 1.9077619 1.9227175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.100 89.617 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.90000 8582 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849556 -3.3849502 -3.3800382 -3.3800340 -3.3767240 -3.3756694 -2.0032747 -2.0032656 -2.0031744 -2.0031700 -2.0031428 -2.0030912 -2.0023037 -2.0022980 -2.0022355 -2.0021705 -1.4606062 -0.4186894 -0.3614427 -0.3574646 -0.2529694 -0.2235808 0.2387817 0.2727627 0.3038223 0.3054612 0.3529789 0.3805017 0.3842786 0.4495682 0.4957004 0.4964628 0.5216750 0.5242390 0.5389104 0.5514023 0.6509144 0.6959785 0.7031421 0.8050267 0.9056425 0.9342380 0.9507559 0.9591834 1.0058365 1.0165255 1.0339628 1.0503850 1.0655475 1.1726586 1.1855651 1.1931671 1.1976266 1.2636509 1.2682162 1.2739189 1.3165916 1.4549548 1.5180423 1.5295999 1.5423011 1.5576883 1.6000772 1.6377564 1.6898594 1.7231005 1.7429210 1.7792913 1.8079572 1.8368701 1.8499120 1.8533672 1.9143665 1.9367397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.90000 8583 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849487 -3.3800398 -3.3799921 -3.3767284 -3.3756655 -2.0032700 -2.0032600 -2.0031760 -2.0031522 -2.0031475 -2.0031121 -2.0023010 -2.0022801 -2.0022432 -2.0021708 -1.4606810 -0.4192487 -0.3594589 -0.3579330 -0.2532661 -0.2244393 0.2381735 0.2738179 0.3036580 0.3045334 0.3524088 0.3829613 0.3848809 0.4492004 0.4962578 0.4970458 0.5241640 0.5274426 0.5381672 0.5474919 0.6487505 0.6977011 0.7039233 0.8019390 0.9011638 0.9403036 0.9563683 0.9798588 1.0023677 1.0138977 1.0232217 1.0402758 1.0559978 1.1712995 1.1855979 1.1951199 1.1969160 1.2644552 1.2696916 1.2738652 1.3131909 1.4563115 1.5218428 1.5371477 1.5544026 1.5654247 1.5885735 1.6496231 1.6740675 1.7301000 1.7375315 1.7674477 1.8102802 1.8357674 1.8431524 1.8479014 1.9068610 1.9276238 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.020 450.664 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.92000 0.92000 8584 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849233 -3.3849153 -3.3800755 -3.3800677 -3.3767163 -3.3756764 -2.0032851 -2.0032677 -2.0031857 -2.0031769 -2.0031424 -2.0030934 -2.0023079 -2.0023016 -2.0022478 -2.0021709 -1.4604765 -0.4178397 -0.3641769 -0.3572767 -0.2513961 -0.2231472 0.2403026 0.2707324 0.3041059 0.3068489 0.3539661 0.3765955 0.3831053 0.4500231 0.4947189 0.4963813 0.5174359 0.5218013 0.5377161 0.5562059 0.6550129 0.6912284 0.7033757 0.8099320 0.9098185 0.9284194 0.9393543 0.9441565 1.0013154 1.0240033 1.0462652 1.0629804 1.0805722 1.1747326 1.1852484 1.1906170 1.1979486 1.2623543 1.2656450 1.2738323 1.3209988 1.4578704 1.5069919 1.5190927 1.5347916 1.5435224 1.6104909 1.6252414 1.7091121 1.7164712 1.7458302 1.7952236 1.8050728 1.8387374 1.8575800 1.8686347 1.9206086 1.9488748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.101 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.819 Mflops Seclr4(Backtransform (CPU)) : 0.010 903.912 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.92000 8585 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849845 -3.3849128 -3.3800767 -3.3800056 -3.3767230 -3.3756705 -2.0032766 -2.0032697 -2.0031790 -2.0031750 -2.0031493 -2.0031135 -2.0023087 -2.0023039 -2.0022460 -2.0021774 -1.4605870 -0.4186736 -0.3614770 -0.3578057 -0.2516995 -0.2244863 0.2394465 0.2722020 0.3038412 0.3055726 0.3531143 0.3800913 0.3840404 0.4496240 0.4955650 0.4979309 0.5202597 0.5246136 0.5370138 0.5517036 0.6519392 0.6936232 0.7042573 0.8056753 0.9074457 0.9321214 0.9445211 0.9653992 1.0070493 1.0137799 1.0342511 1.0493028 1.0702795 1.1730004 1.1858836 1.1929177 1.1972510 1.2640512 1.2669218 1.2740529 1.3164925 1.4601366 1.5100947 1.5309030 1.5463587 1.5545902 1.5965686 1.6414690 1.6924302 1.7225293 1.7380696 1.7817622 1.8053206 1.8370019 1.8528631 1.8569308 1.9098447 1.9368245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.230 Mflops Seclr4(Backtransform (CPU)) : 0.030 298.723 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.92000 8586 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850069 -3.3849107 -3.3800786 -3.3799834 -3.3767249 -3.3756686 -2.0032707 -2.0032503 -2.0031846 -2.0031615 -2.0031515 -2.0031038 -2.0022974 -2.0022607 -2.0022275 -2.0021575 -1.4606240 -0.4189532 -0.3599775 -0.3585641 -0.2518071 -0.2249426 0.2391586 0.2727325 0.3037877 0.3050733 0.3528320 0.3814213 0.3842304 0.4494772 0.4958508 0.4983903 0.5209708 0.5260934 0.5372438 0.5494856 0.6508987 0.6938217 0.7052458 0.8041726 0.9057468 0.9334004 0.9459362 0.9872775 0.9935014 1.0170994 1.0258475 1.0434775 1.0676403 1.1725094 1.1859363 1.1942413 1.1970972 1.2642820 1.2678874 1.2741763 1.3149624 1.4608980 1.5099986 1.5318537 1.5576958 1.5627099 1.5842544 1.6539397 1.6799919 1.7274031 1.7335596 1.7758306 1.8058003 1.8378026 1.8516491 1.8522574 1.9056376 1.9327224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.94000 8587 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848820 -3.3848718 -3.3801227 -3.3801109 -3.3767064 -3.3756856 -2.0033010 -2.0032717 -2.0031956 -2.0031877 -2.0031461 -2.0030998 -2.0023187 -2.0023050 -2.0022629 -2.0021721 -1.4603134 -0.4166946 -0.3675101 -0.3570402 -0.2501844 -0.2219772 0.2419134 0.2684733 0.3045049 0.3084922 0.3552276 0.3718039 0.3815971 0.4504027 0.4934618 0.4944440 0.5131703 0.5207304 0.5370638 0.5610549 0.6599064 0.6859531 0.7038006 0.8155824 0.9055581 0.9201826 0.9281661 0.9417395 0.9947938 1.0336750 1.0586826 1.0769654 1.0959180 1.1770443 1.1833092 1.1887169 1.1982019 1.2597127 1.2636818 1.2737147 1.3263146 1.4587591 1.4963049 1.5065144 1.5279046 1.5290852 1.6092798 1.6207253 1.7114202 1.7262451 1.7535732 1.7972280 1.8173901 1.8428814 1.8674725 1.8860272 1.9300925 1.9632138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.327 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.94000 8588 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849622 -3.3848671 -3.3801240 -3.3800287 -3.3767152 -3.3756774 -2.0032846 -2.0032686 -2.0031806 -2.0031775 -2.0031430 -2.0030935 -2.0023072 -2.0023017 -2.0022490 -2.0021700 -1.4604574 -0.4177959 -0.3641970 -0.3576180 -0.2504357 -0.2237740 0.2408717 0.2702627 0.3041394 0.3069491 0.3540974 0.3761941 0.3828573 0.4500978 0.4945954 0.4972725 0.5162789 0.5226336 0.5360241 0.5562615 0.6561069 0.6887467 0.7046665 0.8104639 0.9112567 0.9239497 0.9355964 0.9507972 1.0034435 1.0209142 1.0460847 1.0615185 1.0855845 1.1752006 1.1859781 1.1900085 1.1978497 1.2628132 1.2648352 1.2737097 1.3211667 1.4621592 1.4982371 1.5254971 1.5353869 1.5394550 1.6075419 1.6290220 1.7109189 1.7176420 1.7405911 1.7969349 1.8025941 1.8395820 1.8604963 1.8732018 1.9165466 1.9493137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 637.911 Mflops Seclr4(Backtransform (CPU)) : 0.010 909.092 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.94000 8589 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850069 -3.3848631 -3.3801275 -3.3799852 -3.3767196 -3.3756737 -2.0032760 -2.0032706 -2.0032013 -2.0031748 -2.0031601 -2.0031168 -2.0023078 -2.0022868 -2.0022521 -2.0021725 -1.4605301 -0.4183515 -0.3616972 -0.3587060 -0.2505707 -0.2247082 0.2403425 0.2712590 0.3040075 0.3060260 0.3535249 0.3786780 0.3832992 0.4499158 0.4951589 0.4986849 0.5172870 0.5243242 0.5365402 0.5525873 0.6541763 0.6890561 0.7063996 0.8076666 0.9121160 0.9240287 0.9351352 0.9765197 1.0009146 1.0149252 1.0340362 1.0510823 1.0817265 1.1740552 1.1862488 1.1920952 1.1968018 1.2638859 1.2647604 1.2738807 1.3183819 1.4638242 1.4975627 1.5268495 1.5444508 1.5593994 1.5903298 1.6497267 1.6937261 1.7210486 1.7341692 1.7891716 1.7994772 1.8406343 1.8582452 1.8644217 1.9081265 1.9422686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 717.650 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 0.96000 8590 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848317 -3.3848176 -3.3801787 -3.3801632 -3.3766937 -3.3756964 -2.0033061 -2.0032722 -2.0031913 -2.0031756 -2.0031451 -2.0030994 -2.0023212 -2.0022885 -2.0022660 -2.0021652 -1.4601191 -0.4152651 -0.3713395 -0.3567584 -0.2493585 -0.2201344 0.2435409 0.2660869 0.3050247 0.3103174 0.3567629 0.3662974 0.3797813 0.4505937 0.4909725 0.4919544 0.5089154 0.5203027 0.5376913 0.5658827 0.6653817 0.6805171 0.7044009 0.8216299 0.8967106 0.9052298 0.9174998 0.9529048 0.9870655 1.0456449 1.0708380 1.0915700 1.1110798 1.1789841 1.1797272 1.1888392 1.1983855 1.2562371 1.2627009 1.2742552 1.3323375 1.4566847 1.4860660 1.4930263 1.5120940 1.5261078 1.5911910 1.6298392 1.7077415 1.7393937 1.7678058 1.7946341 1.8348554 1.8501026 1.8810488 1.9033752 1.9435305 1.9790009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 906.500 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.90000 0.96000 8591 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849310 -3.3848125 -3.3801804 -3.3800627 -3.3767054 -3.3756864 -2.0033003 -2.0032705 -2.0031909 -2.0031876 -2.0031426 -2.0030944 -2.0023106 -2.0023047 -2.0022622 -2.0021701 -1.4602943 -0.4166238 -0.3675187 -0.3573794 -0.2495482 -0.2223122 0.2423865 0.2681038 0.3045519 0.3085765 0.3553534 0.3714128 0.3813471 0.4504944 0.4933433 0.4947510 0.5122608 0.5217561 0.5357706 0.5609495 0.6610821 0.6833916 0.7051820 0.8159247 0.9059793 0.9127735 0.9361045 0.9408674 0.9969392 1.0311249 1.0581344 1.0753449 1.1008787 1.1775828 1.1838202 1.1883774 1.1980637 1.2593809 1.2636681 1.2738349 1.3266596 1.4613857 1.4866379 1.5185357 1.5237346 1.5259906 1.6123124 1.6192632 1.7106790 1.7306493 1.7477735 1.7950508 1.8188804 1.8443155 1.8701587 1.8902026 1.9269962 1.9641533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.020 458.445 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 0.96000 8592 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849964 -3.3848059 -3.3801867 -3.3799969 -3.3767121 -3.3756805 -2.0032887 -2.0032767 -2.0032170 -2.0031818 -2.0031590 -2.0031156 -2.0023187 -2.0023148 -2.0022780 -2.0021780 -1.4604007 -0.4174488 -0.3643187 -0.3585815 -0.2496650 -0.2236943 0.2416831 0.2694846 0.3043255 0.3073137 0.3544863 0.3748683 0.3820851 0.4504038 0.4941968 0.4973191 0.5135557 0.5230772 0.5360218 0.5564054 0.6584466 0.6837092 0.7073801 0.8120472 0.9117133 0.9162885 0.9305492 0.9624502 1.0082490 1.0131537 1.0445872 1.0619146 1.0964969 1.1760086 1.1863481 1.1889842 1.1969612 1.2611318 1.2637940 1.2734860 1.3229997 1.4639397 1.4854306 1.5229615 1.5292215 1.5492833 1.6017457 1.6384917 1.7102319 1.7173882 1.7361121 1.7935046 1.8063839 1.8440858 1.8658797 1.8797157 1.9147546 1.9552810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.020 455.844 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 0.96000 8593 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850189 -3.3848038 -3.3801888 -3.3799749 -3.3767141 -3.3756786 -2.0032789 -2.0032695 -2.0032218 -2.0031772 -2.0031740 -2.0031044 -2.0023195 -2.0022683 -2.0022544 -2.0021588 -1.4604363 -0.4177254 -0.3626052 -0.3596150 -0.2497047 -0.2241681 0.2414459 0.2699791 0.3042777 0.3068322 0.3542006 0.3761499 0.3822381 0.4503690 0.4944846 0.4982485 0.5137391 0.5236219 0.5367118 0.5543285 0.6575744 0.6835608 0.7084249 0.8106919 0.9134963 0.9193365 0.9253967 0.9878708 0.9890830 1.0177517 1.0358153 1.0571290 1.0953250 1.1756642 1.1866545 1.1900103 1.1968218 1.2620245 1.2636237 1.2732637 1.3218363 1.4647937 1.4850375 1.5229559 1.5308255 1.5684041 1.5865077 1.6545498 1.6980574 1.7165267 1.7339304 1.7931074 1.8013011 1.8451353 1.8652086 1.8753279 1.9101176 1.9523506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.041 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.031 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.86000 0.98000 8594 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3847725 -3.3847542 -3.3802443 -3.3802245 -3.3766797 -3.3757092 -2.0033121 -2.0032722 -2.0031909 -2.0031742 -2.0031439 -2.0030992 -2.0023234 -2.0022874 -2.0022690 -2.0021646 -1.4598967 -0.4135662 -0.3755629 -0.3564355 -0.2488603 -0.2177652 0.2450822 0.2636619 0.3056620 0.3122631 0.3585620 0.3602707 0.3776883 0.4504952 0.4868002 0.4901709 0.5046778 0.5193566 0.5401814 0.5706274 0.6709846 0.6754233 0.7051402 0.8277028 0.8866739 0.8905064 0.9075447 0.9676451 0.9785492 1.0598880 1.0824572 1.1062185 1.1256029 1.1731154 1.1824068 1.1897505 1.1984087 1.2525570 1.2616040 1.2749057 1.3388210 1.4504767 1.4760263 1.4806216 1.4968623 1.5258316 1.5718995 1.6372217 1.7049603 1.7508751 1.7854947 1.7932556 1.8506137 1.8606691 1.8983842 1.9189442 1.9610903 1.9955153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.88000 0.98000 8595 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3848904 -3.3847489 -3.3802467 -3.3801055 -3.3766934 -3.3756973 -2.0033069 -2.0032734 -2.0031998 -2.0031940 -2.0031468 -2.0030947 -2.0023159 -2.0023139 -2.0022774 -2.0021699 -1.4601002 -0.4151688 -0.3713384 -0.3570946 -0.2490134 -0.2202116 0.2439154 0.2658259 0.3050800 0.3103815 0.3568763 0.3659168 0.3795344 0.4506964 0.4909072 0.4918336 0.5081924 0.5210094 0.5371020 0.5656596 0.6666664 0.6778768 0.7058017 0.8216522 0.8963525 0.8998311 0.9240269 0.9524313 0.9893843 1.0434464 1.0700074 1.0898750 1.1157059 1.1788270 1.1800125 1.1887800 1.1981184 1.2555062 1.2627928 1.2742640 1.3326871 1.4564070 1.4761242 1.5059635 1.5086227 1.5239889 1.5949143 1.6283835 1.7070358 1.7416514 1.7636076 1.7922332 1.8371311 1.8514543 1.8829423 1.9059887 1.9419345 1.9805410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2069.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 769.171 Mflops Seclr4(Backtransform (CPU)) : 0.040 230.527 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.90000 0.98000 8596 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849770 -3.3847400 -3.3802543 -3.3800194 -3.3767023 -3.3756895 -2.0033085 -2.0032773 -2.0032228 -2.0031893 -2.0031593 -2.0031151 -2.0023211 -2.0023187 -2.0022917 -2.0021779 -1.4602378 -0.4162538 -0.3675840 -0.3583598 -0.2491081 -0.2219633 0.2431181 0.2675033 0.3047480 0.3088552 0.3557255 0.3701589 0.3805796 0.4508132 0.4929637 0.4942492 0.5098702 0.5222352 0.5364323 0.5606068 0.6635243 0.6780625 0.7082274 0.8168288 0.9008568 0.9076073 0.9392813 0.9485526 1.0026085 1.0239882 1.0558788 1.0747747 1.1111436 1.1782328 1.1834780 1.1882605 1.1970933 1.2572419 1.2631951 1.2736106 1.3285400 1.4589355 1.4754599 1.5119575 1.5230527 1.5371654 1.6135267 1.6234582 1.7088282 1.7334995 1.7402272 1.7891992 1.8253459 1.8494261 1.8748687 1.8949949 1.9261664 1.9707690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.573 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 914.287 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.92000 0.98000 8597 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850212 -3.3847356 -3.3802579 -3.3799746 -3.3767066 -3.3756855 -2.0032858 -2.0032785 -2.0032204 -2.0031811 -2.0031747 -2.0031040 -2.0023191 -2.0022794 -2.0022571 -2.0021618 -1.4603071 -0.4168012 -0.3647428 -0.3599194 -0.2491534 -0.2228774 0.2427136 0.2684317 0.3046340 0.3079584 0.3551499 0.3725321 0.3809459 0.4508702 0.4935548 0.4962589 0.5101103 0.5229200 0.5372801 0.5569807 0.6619811 0.6776070 0.7101049 0.8142419 0.9026724 0.9148404 0.9294017 0.9748898 1.0006535 1.0155690 1.0426702 1.0664805 1.1094007 1.1776483 1.1862691 1.1882095 1.1967111 1.2586828 1.2634042 1.2733480 1.3265490 1.4599171 1.4754306 1.5139593 1.5229798 1.5636819 1.5945237 1.6493683 1.7095625 1.7124755 1.7356118 1.7874564 1.8172913 1.8508928 1.8731548 1.8880125 1.9168749 1.9660260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 73 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.409 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 762.653 Mflops Seclr4(Backtransform (CPU)) : 0.020 452.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.84000 1.00000 8598 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3847047 -3.3846817 -3.3803195 -3.3802959 -3.3766630 -3.3757239 -2.0033162 -2.0032749 -2.0032023 -2.0031809 -2.0031525 -2.0030984 -2.0023261 -2.0023000 -2.0022888 -2.0021593 -1.4596496 -0.4116165 -0.3800800 -0.3560774 -0.2485911 -0.2150523 0.2464102 0.2612811 0.3064137 0.3142799 0.3539576 0.3606075 0.3753528 0.4500386 0.4825777 0.4881235 0.5004536 0.5175188 0.5444026 0.5752386 0.6697329 0.6775737 0.7059650 0.8333173 0.8753841 0.8786462 0.8984627 0.9695203 0.9839234 1.0762461 1.0932806 1.1205693 1.1388686 1.1663292 1.1845090 1.1911167 1.1979458 1.2485260 1.2603175 1.2756733 1.3454789 1.4395078 1.4655137 1.4710185 1.4831863 1.5276523 1.5519994 1.6425011 1.7029491 1.7634870 1.7930101 1.8031394 1.8644306 1.8749825 1.9184429 1.9320821 1.9820292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 662.802 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.86000 1.00000 8599 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848404 -3.3846764 -3.3803210 -3.3801576 -3.3766780 -3.3757100 -2.0033101 -2.0032728 -2.0031865 -2.0031742 -2.0031457 -2.0030921 -2.0023163 -2.0022948 -2.0022698 -2.0021576 -1.4598779 -0.4134463 -0.3755532 -0.3567676 -0.2487429 -0.2176484 0.2453591 0.2635206 0.3057230 0.3123063 0.3586685 0.3599035 0.3774500 0.4506051 0.4865527 0.4900601 0.5040938 0.5195241 0.5403450 0.5703241 0.6724709 0.6726278 0.7064932 0.8271845 0.8848182 0.8885246 0.9127582 0.9662953 0.9818973 1.0578411 1.0814676 1.1045681 1.1298351 1.1730004 1.1825141 1.1901121 1.1981041 1.2518571 1.2617624 1.2748633 1.3393481 1.4462437 1.4677185 1.4926271 1.4946423 1.5254967 1.5760985 1.6363898 1.7042419 1.7509026 1.7823929 1.7920351 1.8538109 1.8618370 1.8990496 1.9200864 1.9611881 1.9977553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.936 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 911.687 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.88000 1.00000 8600 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849472 -3.3846652 -3.3803301 -3.3800502 -3.3766903 -3.3757001 -2.0033068 -2.0032748 -2.0031972 -2.0031940 -2.0031479 -2.0030936 -2.0023159 -2.0023142 -2.0022779 -2.0021691 -1.4600438 -0.4147788 -0.3713609 -0.3580754 -0.2488351 -0.2196654 0.2445746 0.2654099 0.3052806 0.3105817 0.3572360 0.3647261 0.3787956 0.4510242 0.4901130 0.4914868 0.5061630 0.5210269 0.5384774 0.5649976 0.6691505 0.6724356 0.7089641 0.8214342 0.8898450 0.8974053 0.9353645 0.9520496 0.9954756 1.0370404 1.0672908 1.0888340 1.1253727 1.1783296 1.1807207 1.1895590 1.1975377 1.2538093 1.2628191 1.2741528 1.3347792 1.4476298 1.4687378 1.4973387 1.5241702 1.5243199 1.6059929 1.6248033 1.7051077 1.7423952 1.7573017 1.7873036 1.8448297 1.8567928 1.8859526 1.9088554 1.9431804 1.9878296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.977 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 756.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 461.053 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.90000 1.00000 8601 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850136 -3.3846588 -3.3803360 -3.3799846 -3.3766970 -3.3756943 -2.0033037 -2.0032796 -2.0032198 -2.0031867 -2.0031744 -2.0031163 -2.0023204 -2.0023193 -2.0022824 -2.0021784 -1.4601445 -0.4155882 -0.3677990 -0.3598450 -0.2488844 -0.2209454 0.2440882 0.2666938 0.3050789 0.3093425 0.3563619 0.3679772 0.3794226 0.4512946 0.4923589 0.4928393 0.5066093 0.5219658 0.5387251 0.5603406 0.6671452 0.6715546 0.7114027 0.8176262 0.8926367 0.9047774 0.9408638 0.9611077 1.0101621 1.0134836 1.0523917 1.0780979 1.1231221 1.1796244 1.1823369 1.1891756 1.1963494 1.2548229 1.2629452 1.2735551 1.3320550 1.4477673 1.4699422 1.4993253 1.5235106 1.5528906 1.6069349 1.6365633 1.7064321 1.7291965 1.7383360 1.7831069 1.8358759 1.8574761 1.8816663 1.8999522 1.9294467 1.9821626 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.040 227.922 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.08000 0.92000 1.00000 8602 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850354 -3.3846564 -3.3803378 -3.3799623 -3.3766989 -3.3756923 -2.0032794 -2.0032786 -2.0032135 -2.0031824 -2.0031760 -2.0031023 -2.0023186 -2.0022740 -2.0022587 -2.0021584 -1.4601783 -0.4158596 -0.3659792 -0.3610558 -0.2488996 -0.2213841 0.2439255 0.2671516 0.3050375 0.3088781 0.3560717 0.3691581 0.3795730 0.4513912 0.4926571 0.4939345 0.5064886 0.5222867 0.5393124 0.5583184 0.6664973 0.6711314 0.7123721 0.8163112 0.8935962 0.9082433 0.9360486 0.9859431 0.9894904 1.0193071 1.0431958 1.0744296 1.1225303 1.1794910 1.1838703 1.1891489 1.1962357 1.2553628 1.2631695 1.2735418 1.3311944 1.4477299 1.4704735 1.5000361 1.5233176 1.5728724 1.5903876 1.6541415 1.7074922 1.7124233 1.7372575 1.7818948 1.8318153 1.8586683 1.8814446 1.8965155 1.9244013 1.9803335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.433 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 916.890 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.88000 8603 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849968 -3.3849968 -3.3799910 -3.3799910 -3.3767343 -3.3756605 -2.0032744 -2.0032744 -2.0032055 -2.0031478 -2.0031473 -2.0031473 -2.0023226 -2.0023135 -2.0022676 -2.0021921 -1.4607763 -0.4197976 -0.3577118 -0.3577118 -0.2551944 -0.2241185 0.2367675 0.2755797 0.3034591 0.3034591 0.3516918 0.3858138 0.3858138 0.4486859 0.4954300 0.4969383 0.5315719 0.5315719 0.5382331 0.5407239 0.6455009 0.7028793 0.7028793 0.7978778 0.8935985 0.9531951 0.9762015 0.9970658 1.0024394 1.0024394 1.0122002 1.0326696 1.0326696 1.1692270 1.1849890 1.1963476 1.1963476 1.2646038 1.2725292 1.2725292 1.3095755 1.4519074 1.5433146 1.5531176 1.5555207 1.5555207 1.5968218 1.6523426 1.6523426 1.7402342 1.7402342 1.7496125 1.8132757 1.8335588 1.8335588 1.8407376 1.9034327 1.9173484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1671.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.790 Mflops Seclr4(Backtransform (CPU)) : 0.010 891.027 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.90000 8604 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849909 -3.3849901 -3.3799957 -3.3799956 -3.3767328 -3.3756611 -2.0032554 -2.0032542 -2.0031634 -2.0031438 -2.0031413 -2.0031214 -2.0023005 -2.0022590 -2.0022330 -2.0021680 -1.4607570 -0.4198112 -0.3581376 -0.3576836 -0.2535908 -0.2253167 0.2375356 0.2749235 0.3034335 0.3036328 0.3518423 0.3852741 0.3857096 0.4487259 0.4968089 0.4974116 0.5297527 0.5302755 0.5360849 0.5428040 0.6463914 0.7017934 0.7026686 0.7986799 0.8953985 0.9518090 0.9716613 0.9884438 1.0066443 1.0073111 1.0147303 1.0322003 1.0366403 1.1699960 1.1856185 1.1966451 1.1968763 1.2653935 1.2724748 1.2736106 1.3092595 1.4576661 1.5369321 1.5432741 1.5556621 1.5666614 1.5931246 1.6520292 1.6601345 1.7343913 1.7373448 1.7541698 1.8167286 1.8321701 1.8347141 1.8425818 1.8997700 1.9174362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.380 Mflops Seclr4(Backtransform (CPU)) : 0.010 893.596 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.92000 8605 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849787 -3.3849752 -3.3800120 -3.3800098 -3.3767295 -3.3756643 -2.0032703 -2.0032646 -2.0031704 -2.0031459 -2.0031433 -2.0030895 -2.0023002 -2.0022958 -2.0022342 -2.0021695 -1.4606999 -0.4195146 -0.3593967 -0.3576003 -0.2520467 -0.2258783 0.2385081 0.2737596 0.3035165 0.3042935 0.3522664 0.3835038 0.3852254 0.4490046 0.4964010 0.4989799 0.5259969 0.5272361 0.5351575 0.5469058 0.6484545 0.6991777 0.7026352 0.8010900 0.8999025 0.9457730 0.9620170 0.9730855 1.0090140 1.0110917 1.0238227 1.0376135 1.0490475 1.1710352 1.1858419 1.1954022 1.1976632 1.2649892 1.2708590 1.2739370 1.3112099 1.4624126 1.5306581 1.5318576 1.5499975 1.5705341 1.5898743 1.6472833 1.6761542 1.7273555 1.7358437 1.7647357 1.8131052 1.8317955 1.8445942 1.8464102 1.8993930 1.9226860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.949 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.403 Mflops Seclr4(Backtransform (CPU)) : 0.030 297.009 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 0.92000 8606 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849980 -3.3849738 -3.3800127 -3.3799887 -3.3767317 -3.3756622 -2.0032638 -2.0032433 -2.0031590 -2.0031459 -2.0031413 -2.0031148 -2.0023064 -2.0022590 -2.0022522 -2.0021680 -1.4607377 -0.4197965 -0.3582911 -0.3579254 -0.2521713 -0.2263523 0.2381973 0.2743263 0.3034381 0.3037934 0.3519839 0.3847983 0.3855108 0.4487790 0.4966738 0.4992450 0.5278551 0.5291985 0.5346954 0.5442315 0.6472669 0.7001223 0.7031203 0.7994629 0.8971333 0.9502300 0.9660875 0.9893302 1.0005896 1.0144913 1.0157075 1.0319049 1.0414495 1.1703769 1.1858032 1.1965960 1.1967558 1.2656310 1.2715787 1.2741570 1.3092279 1.4631612 1.5307330 1.5370048 1.5611857 1.5685557 1.5884402 1.6550617 1.6637344 1.7321772 1.7329239 1.7578069 1.8160890 1.8314951 1.8384886 1.8440474 1.8956924 1.9177849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.94000 0.94000 8607 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849556 -3.3849502 -3.3800382 -3.3800340 -3.3767240 -3.3756694 -2.0032753 -2.0032662 -2.0031743 -2.0031693 -2.0031428 -2.0030922 -2.0023037 -2.0022987 -2.0022356 -2.0021703 -1.4606058 -0.4189099 -0.3614321 -0.3574641 -0.2507340 -0.2256792 0.2396704 0.2721680 0.3037143 0.3053833 0.3529777 0.3805910 0.3843756 0.4494495 0.4957045 0.4995311 0.5218089 0.5245668 0.5342098 0.5515321 0.6516311 0.6952807 0.7027971 0.8049083 0.9061762 0.9382594 0.9508189 0.9559974 1.0066294 1.0163343 1.0351209 1.0486847 1.0641802 1.1727676 1.1861829 1.1930359 1.1979500 1.2645234 1.2678363 1.2742178 1.3148717 1.4656387 1.5205782 1.5251492 1.5397931 1.5589930 1.5984297 1.6377196 1.6960823 1.7209643 1.7357222 1.7796204 1.8072284 1.8330921 1.8517781 1.8595080 1.9031377 1.9322527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.152 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.129 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.94000 8608 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849965 -3.3849488 -3.3800398 -3.3799921 -3.3767284 -3.3756655 -2.0032705 -2.0032607 -2.0031753 -2.0031517 -2.0031481 -2.0031129 -2.0023015 -2.0022800 -2.0022433 -2.0021704 -1.4606807 -0.4194716 -0.3594525 -0.3579323 -0.2508968 -0.2266698 0.2390664 0.2732408 0.3035444 0.3044427 0.3524086 0.3830647 0.3849755 0.4490745 0.4962593 0.5004751 0.5243309 0.5267266 0.5341473 0.5475923 0.6493397 0.6970816 0.7036050 0.8018357 0.9016113 0.9439951 0.9547488 0.9793487 1.0040204 1.0134895 1.0245345 1.0372927 1.0543841 1.1713847 1.1859854 1.1952579 1.1972644 1.2651763 1.2696942 1.2740724 1.3113733 1.4673249 1.5235146 1.5274728 1.5577406 1.5686598 1.5856389 1.6513192 1.6778696 1.7261798 1.7322375 1.7676515 1.8103735 1.8322424 1.8478880 1.8499590 1.8954252 1.9233697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 682.587 Mflops Seclr4(Backtransform (CPU)) : 0.030 302.167 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 0.96000 8609 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849233 -3.3849153 -3.3800764 -3.3800678 -3.3767163 -3.3756765 -2.0032936 -2.0032690 -2.0031976 -2.0031828 -2.0031427 -2.0030944 -2.0023081 -2.0023061 -2.0022589 -2.0021708 -1.4604763 -0.4180021 -0.3641652 -0.3572764 -0.2497769 -0.2246651 0.2409763 0.2702539 0.3040283 0.3068078 0.3539601 0.3766543 0.3831719 0.4499422 0.4947115 0.4983501 0.5175204 0.5231487 0.5334219 0.5563184 0.6557809 0.6904664 0.7031520 0.8098305 0.9107289 0.9322346 0.9392938 0.9402247 1.0014570 1.0237859 1.0470779 1.0621549 1.0801030 1.1747666 1.1863432 1.1896313 1.1981471 1.2631429 1.2648524 1.2735231 1.3197716 1.4666332 1.5094992 1.5203963 1.5274232 1.5430441 1.6094681 1.6242194 1.7156560 1.7168956 1.7375905 1.7964668 1.8023904 1.8356762 1.8593024 1.8758212 1.9108062 1.9451509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.327 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 0.96000 8610 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849839 -3.3849125 -3.3800767 -3.3800056 -3.3767230 -3.3756704 -2.0032756 -2.0032680 -2.0031768 -2.0031747 -2.0031446 -2.0031121 -2.0023075 -2.0023041 -2.0022456 -2.0021762 -1.4605867 -0.4188389 -0.3614685 -0.3578050 -0.2499214 -0.2261619 0.2401262 0.2717432 0.3037599 0.3055188 0.3531135 0.3801627 0.3841070 0.4495368 0.4955664 0.5004538 0.5204129 0.5247350 0.5333422 0.5517984 0.6525339 0.6929996 0.7040523 0.8055890 0.9078693 0.9358553 0.9421324 0.9647599 1.0084718 1.0126784 1.0351377 1.0477181 1.0696634 1.1731452 1.1864750 1.1927502 1.1975049 1.2648261 1.2667129 1.2742203 1.3152279 1.4694516 1.5126604 1.5222214 1.5480796 1.5550995 1.5955757 1.6417702 1.6973778 1.7203602 1.7326578 1.7821981 1.8040103 1.8343509 1.8539833 1.8643750 1.8997266 1.9333686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 736.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 0.96000 8611 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3850069 -3.3849108 -3.3800786 -3.3799834 -3.3767249 -3.3756686 -2.0032711 -2.0032506 -2.0031840 -2.0031618 -2.0031520 -2.0031035 -2.0022976 -2.0022608 -2.0022276 -2.0021575 -1.4606237 -0.4191194 -0.3599700 -0.3585639 -0.2499712 -0.2266756 0.2398380 0.2722807 0.3037005 0.3050164 0.3528314 0.3815031 0.3842904 0.4493862 0.4958520 0.5011235 0.5210781 0.5254577 0.5341719 0.5495677 0.6514506 0.6932049 0.7050701 0.8040898 0.9061097 0.9369876 0.9433073 0.9871814 0.9947279 1.0161914 1.0269283 1.0414737 1.0670735 1.1725894 1.1863089 1.1942040 1.1973886 1.2648605 1.2678589 1.2742209 1.3136729 1.4704011 1.5125929 1.5222270 1.5587014 1.5659327 1.5820824 1.6560799 1.6824008 1.7232625 1.7306350 1.7762342 1.8046849 1.8351377 1.8524766 1.8597438 1.8951741 1.9293908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.90000 0.98000 8612 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3848821 -3.3848718 -3.3801227 -3.3801109 -3.3767064 -3.3756856 -2.0033013 -2.0032719 -2.0031952 -2.0031881 -2.0031461 -2.0031000 -2.0023188 -2.0023054 -2.0022630 -2.0021720 -1.4603132 -0.4168002 -0.3674995 -0.3570400 -0.2491994 -0.2228950 0.2423654 0.2681323 0.3044563 0.3084781 0.3552255 0.3718378 0.3816370 0.4503555 0.4934669 0.4953640 0.5132184 0.5225070 0.5337272 0.5611364 0.6607148 0.6851359 0.7036830 0.8155104 0.9074963 0.9191835 0.9280703 0.9412307 0.9947315 1.0335489 1.0591389 1.0766846 1.0959540 1.1771512 1.1844090 1.1877259 1.1983550 1.2598854 1.2635995 1.2738486 1.3255336 1.4646699 1.4986654 1.5095925 1.5218390 1.5265567 1.6080927 1.6201320 1.7112675 1.7343005 1.7455474 1.7967836 1.8163591 1.8411717 1.8694843 1.8917458 1.9230262 1.9605025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.3 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.327 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.92000 0.98000 8613 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849622 -3.3848671 -3.3801240 -3.3800287 -3.3767152 -3.3756774 -2.0032849 -2.0032689 -2.0031803 -2.0031777 -2.0031430 -2.0030938 -2.0023073 -2.0023021 -2.0022491 -2.0021700 -1.4604572 -0.4179041 -0.3641887 -0.3576176 -0.2493178 -0.2248246 0.2413273 0.2699370 0.3040866 0.3069242 0.3540961 0.3762363 0.3828979 0.4500445 0.4945968 0.4986321 0.5163868 0.5236910 0.5329085 0.5563324 0.6566861 0.6881423 0.7045543 0.8103982 0.9120672 0.9251157 0.9347873 0.9501611 1.0035995 1.0207213 1.0466084 1.0607952 1.0854927 1.1752837 1.1869810 1.1891786 1.1980156 1.2632701 1.2645627 1.2738048 1.3203707 1.4686884 1.5005422 1.5201461 1.5355045 1.5388123 1.6072717 1.6283754 1.7147647 1.7193224 1.7341420 1.7981291 1.8004086 1.8377495 1.8617132 1.8796298 1.9086192 1.9468271 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.161 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.299 Mflops Seclr4(Backtransform (CPU)) : 0.030 304.762 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.94000 0.98000 8614 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3850069 -3.3848631 -3.3801278 -3.3799855 -3.3767197 -3.3756737 -2.0032852 -2.0032742 -2.0032092 -2.0031775 -2.0031610 -2.0031170 -2.0023115 -2.0023094 -2.0022598 -2.0021784 -1.4605299 -0.4184609 -0.3616904 -0.3587055 -0.2493760 -0.2258353 0.2408001 0.2709419 0.3039499 0.3059970 0.3535194 0.3787287 0.3833332 0.4498587 0.4951545 0.5003739 0.5173684 0.5244187 0.5340852 0.5526476 0.6546893 0.6884815 0.7063221 0.8076080 0.9124250 0.9262775 0.9332699 0.9766084 1.0017332 1.0140580 1.0345350 1.0499584 1.0816591 1.1740603 1.1866661 1.1917570 1.1969891 1.2643384 1.2646035 1.2733882 1.3175724 1.4706866 1.4998785 1.5196354 1.5440279 1.5610113 1.5898031 1.6506959 1.6962932 1.7183388 1.7316773 1.7896647 1.7981279 1.8386030 1.8586836 1.8716497 1.8995670 1.9399665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.1 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.171 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.88000 1.00000 8615 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3848317 -3.3848176 -3.3801788 -3.3801632 -3.3766944 -3.3756964 -2.0033077 -2.0032723 -2.0031936 -2.0031888 -2.0031451 -2.0031004 -2.0023212 -2.0023038 -2.0022661 -2.0021716 -1.4601190 -0.4153162 -0.3713334 -0.3567583 -0.2489309 -0.2205282 0.2437671 0.2659044 0.3050022 0.3103169 0.3567615 0.3663110 0.3797984 0.4505731 0.4912620 0.4919517 0.5089361 0.5213567 0.5360382 0.5659251 0.6661696 0.6797142 0.7043621 0.8215949 0.8990583 0.9029999 0.9174153 0.9529549 0.9869912 1.0456208 1.0710047 1.0915029 1.1112535 1.1792051 1.1797947 1.1884523 1.1984629 1.2562110 1.2626937 1.2743189 1.3319299 1.4593568 1.4877405 1.4946301 1.5107746 1.5226580 1.5903938 1.6295490 1.7077211 1.7425440 1.7647176 1.7941665 1.8342982 1.8493496 1.8824662 1.9060765 1.9402304 1.9775206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.263 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 672.549 Mflops Seclr4(Backtransform (CPU)) : 0.020 453.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.90000 1.00000 8616 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849310 -3.3848125 -3.3801804 -3.3800627 -3.3767054 -3.3756864 -2.0033004 -2.0032706 -2.0031905 -2.0031880 -2.0031426 -2.0030946 -2.0023107 -2.0023049 -2.0022622 -2.0021701 -1.4602942 -0.4166765 -0.3675133 -0.3573792 -0.2490501 -0.2227767 0.2426152 0.2679304 0.3045271 0.3085705 0.3553524 0.3714311 0.3813650 0.4504710 0.4933450 0.4952092 0.5123050 0.5227268 0.5340035 0.5609877 0.6615592 0.6828964 0.7051421 0.8158910 0.9078370 0.9112198 0.9364730 0.9403698 0.9969073 1.0310852 1.0583496 1.0751073 1.1009785 1.1776397 1.1844101 1.1878336 1.1981446 1.2594147 1.2636927 1.2738784 1.3262782 1.4644384 1.4881493 1.5201333 1.5216547 1.5231749 1.6123839 1.6184675 1.7107444 1.7366800 1.7415361 1.7946440 1.8186350 1.8433806 1.8711344 1.8936043 1.9229517 1.9628254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2180.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 738.442 Mflops Seclr4(Backtransform (CPU)) : 0.010 916.890 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.92000 1.00000 8617 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849972 -3.3848062 -3.3801864 -3.3799967 -3.3767121 -3.3756806 -2.0032897 -2.0032789 -2.0032045 -2.0031821 -2.0031623 -2.0031159 -2.0023180 -2.0023160 -2.0022774 -2.0021782 -1.4604006 -0.4175025 -0.3643141 -0.3585811 -0.2491158 -0.2242099 0.2419116 0.2693176 0.3042966 0.3073043 0.3544855 0.3748923 0.3821014 0.4503770 0.4942015 0.4979684 0.5136122 0.5235739 0.5345234 0.5564359 0.6588473 0.6832714 0.7073600 0.8120149 0.9135933 0.9148512 0.9304206 0.9624430 1.0090079 1.0123653 1.0447830 1.0614960 1.0966025 1.1760155 1.1873134 1.1880898 1.1970734 1.2610941 1.2642100 1.2735304 1.3226163 1.4671931 1.4870144 1.5194349 1.5285346 1.5499111 1.6017668 1.6385357 1.7134602 1.7156631 1.7338617 1.7929135 1.8065532 1.8431235 1.8663531 1.8838405 1.9101833 1.9541037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 743.975 Mflops Seclr4(Backtransform (CPU)) : 0.010 911.687 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 1.06000 0.94000 1.00000 8618 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850190 -3.3848038 -3.3801888 -3.3799749 -3.3767141 -3.3756787 -2.0032790 -2.0032697 -2.0032218 -2.0031772 -2.0031740 -2.0031045 -2.0023196 -2.0022684 -2.0022545 -2.0021588 -1.4604362 -0.4177794 -0.3626005 -0.3596150 -0.2491368 -0.2247026 0.2416768 0.2698141 0.3042482 0.3068227 0.3542000 0.3761781 0.3822501 0.4503423 0.4944849 0.4989937 0.5137672 0.5238626 0.5354012 0.5543598 0.6579592 0.6831295 0.7084159 0.8106643 0.9143402 0.9194806 0.9246472 0.9879313 0.9894814 1.0172923 1.0360517 1.0566428 1.0954292 1.1757075 1.1871232 1.1896054 1.1969297 1.2619566 1.2638430 1.2732280 1.3214613 1.4681062 1.4866503 1.5191430 1.5301985 1.5694935 1.5861168 1.6555322 1.6989019 1.7149047 1.7330130 1.7923628 1.8016795 1.8441242 1.8654208 1.8800405 1.9049934 1.9512336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.985 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.299 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.3, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.92000 8619 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849943 -3.3849943 -3.3799906 -3.3799906 -3.3767339 -3.3756597 -2.0032358 -2.0032358 -2.0031660 -2.0031492 -2.0031379 -2.0031379 -2.0023123 -2.0022759 -2.0022109 -2.0021659 -1.4607758 -0.4200792 -0.3577110 -0.3577110 -0.2523023 -0.2268324 0.2378801 0.2749072 0.3033230 0.3033230 0.3517026 0.3859543 0.3859543 0.4485244 0.4969395 0.4994453 0.5319046 0.5319046 0.5322816 0.5407453 0.6460246 0.7023827 0.7023827 0.7977904 0.8941194 0.9564994 0.9761642 0.9968958 1.0069093 1.0069093 1.0103457 1.0273145 1.0273145 1.1698270 1.1858973 1.1968008 1.1968008 1.2662022 1.2734841 1.2734841 1.3070404 1.4639070 1.5313830 1.5532994 1.5606658 1.5606658 1.5971279 1.6552046 1.6552046 1.7339587 1.7339587 1.7501091 1.8250375 1.8289397 1.8289397 1.8413742 1.8922809 1.9125912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 1004.163 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.949 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.98000 0.94000 8620 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849908 -3.3849893 -3.3799957 -3.3799956 -3.3767328 -3.3756609 -2.0032530 -2.0032524 -2.0031569 -2.0031438 -2.0031382 -2.0031212 -2.0023011 -2.0022543 -2.0022291 -2.0021661 -1.4607566 -0.4200365 -0.3581358 -0.3576831 -0.2510766 -0.2276894 0.2384345 0.2743650 0.3033219 0.3035230 0.3518431 0.3853791 0.3858157 0.4485936 0.4968099 0.5011219 0.5288208 0.5299670 0.5325343 0.5428624 0.6468433 0.7013593 0.7022708 0.7985954 0.8958040 0.9547306 0.9717502 0.9877526 1.0081211 1.0103770 1.0158675 1.0275581 1.0327354 1.1701977 1.1860050 1.1969576 1.1972177 1.2661998 1.2727569 1.2739792 1.3072651 1.4690030 1.5258374 1.5446920 1.5595818 1.5703963 1.5919260 1.6539752 1.6630002 1.7298961 1.7319734 1.7542961 1.8203403 1.8282630 1.8381120 1.8427702 1.8886147 1.9133725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.520 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 893.596 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.96000 0.96000 8621 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849787 -3.3849752 -3.3800120 -3.3800098 -3.3767295 -3.3756643 -2.0032707 -2.0032650 -2.0031702 -2.0031453 -2.0031433 -2.0030902 -2.0023002 -2.0022962 -2.0022343 -2.0021694 -1.4606996 -0.4196826 -0.3593926 -0.3576000 -0.2500862 -0.2277341 0.2391894 0.2733209 0.3034325 0.3042204 0.3522663 0.3835779 0.3853026 0.4489085 0.4964021 0.5019963 0.5261203 0.5262613 0.5321384 0.5469826 0.6488686 0.6987780 0.7023489 0.8010146 0.9002351 0.9485415 0.9621201 0.9713665 1.0106705 1.0109333 1.0251273 1.0352257 1.0470984 1.1710898 1.1861347 1.1955416 1.1979165 1.2655593 1.2707897 1.2741658 1.3098105 1.4723019 1.5213323 1.5332431 1.5524703 1.5744959 1.5868063 1.6480703 1.6796951 1.7247830 1.7310301 1.7648497 1.8131851 1.8288574 1.8465443 1.8515973 1.8891241 1.9193871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.075 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 917.425 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.085 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 1.02000 0.98000 0.96000 8622 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849981 -3.3849749 -3.3800128 -3.3799887 -3.3767317 -3.3756623 -2.0032687 -2.0032435 -2.0031569 -2.0031497 -2.0031440 -2.0031198 -2.0023068 -2.0022683 -2.0022544 -2.0021683 -1.4607375 -0.4199654 -0.3582888 -0.3579251 -0.2501439 -0.2282742 0.2388777 0.2738947 0.3033501 0.3037148 0.3519842 0.3848791 0.3855861 0.4486784 0.4966746 0.5024249 0.5270652 0.5279980 0.5326743 0.5442782 0.6476333 0.6997432 0.7028477 0.7993922 0.8974417 0.9528213 0.9654189 0.9888235 1.0021136 1.0147041 1.0179226 1.0284192 1.0391040 1.1702851 1.1859759 1.1967932 1.1970208 1.2660505 1.2717079 1.2741194 1.3077600 1.4732507 1.5211947 1.5378940 1.5644325 1.5719389 1.5860903 1.6568091 1.6658429 1.7281665 1.7294645 1.7579100 1.8163698 1.8286240 1.8441126 1.8448540 1.8854293 1.9145863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1532.516 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.061 Mflops Seclr4(Backtransform (CPU)) : 0.010 896.170 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.94000 0.98000 8623 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849556 -3.3849502 -3.3800382 -3.3800340 -3.3767240 -3.3756694 -2.0032756 -2.0032665 -2.0031742 -2.0031688 -2.0031429 -2.0030928 -2.0023036 -2.0022991 -2.0022356 -2.0021702 -1.4606057 -0.4190205 -0.3614268 -0.3574639 -0.2494541 -0.2268905 0.2401283 0.2718591 0.3036600 0.3053440 0.3529771 0.3806358 0.3844242 0.4493898 0.4957053 0.5014195 0.5218762 0.5248309 0.5314040 0.5515983 0.6519998 0.6949212 0.7026226 0.8048491 0.9064475 0.9410592 0.9508525 0.9536089 1.0070523 1.0161443 1.0358834 1.0478053 1.0634110 1.1728199 1.1865355 1.1929391 1.1981135 1.2650660 1.2675258 1.2743706 1.3140069 1.4729183 1.5188658 1.5218393 1.5407341 1.5597944 1.5974786 1.6376328 1.7002411 1.7198819 1.7310942 1.7798583 1.8063801 1.8311686 1.8525665 1.8659697 1.8948429 1.9298569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 1539.131 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.633 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.373 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.96000 0.98000 8624 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.3849959 -3.3849485 -3.3800398 -3.3799922 -3.3767285 -3.3756653 -2.0032714 -2.0032662 -2.0031741 -2.0031509 -2.0031448 -2.0031107 -2.0023036 -2.0023013 -2.0022442 -2.0021755 -1.4606805 -0.4195835 -0.3594493 -0.3579319 -0.2495219 -0.2279751 0.2395277 0.2729414 0.3034887 0.3043978 0.3524057 0.3831147 0.3850228 0.4490121 0.4962600 0.5026890 0.5244329 0.5256003 0.5323868 0.5476448 0.6496405 0.6967655 0.7034457 0.8017865 0.9018479 0.9466362 0.9531767 0.9790454 1.0049066 1.0132741 1.0254237 1.0356035 1.0535003 1.1714508 1.1862720 1.1953198 1.1974356 1.2656748 1.2697243 1.2741043 1.3104633 1.4750002 1.5182916 1.5263608 1.5596479 1.5710235 1.5834635 1.6521669 1.6800891 1.7240142 1.7293976 1.7678145 1.8097789 1.8303900 1.8483033 1.8564638 1.8872374 1.9211033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.9 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.050 2306.323 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.781 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.774 Mflops Seclr4(Backtransform (CPU)) : 0.030 303.896 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.00000 0.92000 1.00000 8625 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849235 -3.3849163 -3.3800764 -3.3800679 -3.3767164 -3.3756766 -2.0032947 -2.0032712 -2.0032005 -2.0031831 -2.0031468 -2.0030989 -2.0023160 -2.0023065 -2.0022599 -2.0021721 -1.4604762 -0.4180564 -0.3641612 -0.3572764 -0.2491894 -0.2252189 0.2412035 0.2700901 0.3040000 0.3067941 0.3539594 0.3766738 0.3831941 0.4499139 0.4947122 0.4990718 0.5175461 0.5239871 0.5315355 0.5563516 0.6560452 0.6902022 0.7030754 0.8097945 0.9110268 0.9358774 0.9365377 0.9392807 1.0015020 1.0236899 1.0473861 1.0618911 1.0799126 1.1746788 1.1868410 1.1891537 1.1982255 1.2635566 1.2643007 1.2735404 1.3193539 1.4702809 1.5103613 1.5190594 1.5260282 1.5428511 1.6091029 1.6238373 1.7153473 1.7217710 1.7326205 1.7975180 1.8007428 1.8347229 1.8599671 1.8796076 1.9060305 1.9438533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 666.801 Mflops Seclr4(Backtransform (CPU)) : 0.030 300.442 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.02000 0.94000 1.00000 8626 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849839 -3.3849125 -3.3800767 -3.3800056 -3.3767230 -3.3756704 -2.0032757 -2.0032681 -2.0031767 -2.0031747 -2.0031446 -2.0031124 -2.0023075 -2.0023043 -2.0022457 -2.0021762 -1.4605866 -0.4188941 -0.3614657 -0.3578048 -0.2492675 -0.2267816 0.2403569 0.2715862 0.3037322 0.3055007 0.3531132 0.3801864 0.3841293 0.4495073 0.4955668 0.5014311 0.5204762 0.5247660 0.5319778 0.5518302 0.6527367 0.6927868 0.7039828 0.8055594 0.9080095 0.9391386 0.9393029 0.9645392 1.0091704 1.0120755 1.0354883 1.0471585 1.0694418 1.1731749 1.1866659 1.1926775 1.1975902 1.2651195 1.2665483 1.2742711 1.3148026 1.4734518 1.5137973 1.5180261 1.5488223 1.5552583 1.5952300 1.6418491 1.6994493 1.7194824 1.7305616 1.7823690 1.8034433 1.8334105 1.8543462 1.8685553 1.8947747 1.9321618 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.327 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.9 K= 1.04000 0.96000 1.00000 8627 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3850070 -3.3849108 -3.3800789 -3.3799837 -3.3767250 -3.3756687 -2.0032713 -2.0032528 -2.0032075 -2.0031705 -2.0031687 -2.0031049 -2.0023034 -2.0022609 -2.0022277 -2.0021583 -1.4606236 -0.4191750 -0.3599677 -0.3585639 -0.2492927 -0.2273201 0.2400686 0.2721256 0.3036713 0.3049973 0.3528312 0.3815288 0.3843083 0.4493557 0.4958475 0.5022084 0.5211133 0.5250300 0.5331878 0.5495952 0.6516383 0.6929939 0.7050105 0.8040618 0.9062040 0.9399133 0.9406955 0.9871410 0.9951317 1.0158989 1.0273012 1.0407600 1.0668401 1.1726152 1.1863664 1.1941731 1.1974481 1.2645767 1.2676762 1.2740342 1.3132110 1.4745274 1.5138106 1.5176983 1.5591065 1.5670398 1.5812499 1.6567698 1.6831862 1.7217657 1.7295835 1.7763840 1.8041637 1.8341076 1.8525317 1.8639477 1.8897981 1.9282287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 803.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.299 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 0.96000 8628 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.3849943 -3.3849943 -3.3799906 -3.3799906 -3.3767339 -3.3756597 -2.0032361 -2.0032361 -2.0031634 -2.0031522 -2.0031378 -2.0031378 -2.0023128 -2.0022760 -2.0022112 -2.0021659 -1.4607756 -0.4202490 -0.3577107 -0.3577107 -0.2502045 -0.2288233 0.2385641 0.2744832 0.3032369 0.3032369 0.3517032 0.3860350 0.3860350 0.4484224 0.4969403 0.5027649 0.5277895 0.5321053 0.5321053 0.5407452 0.6463419 0.7020761 0.7020761 0.7977289 0.8944117 0.9586187 0.9761375 0.9966631 1.0092190 1.0114444 1.0114444 1.0221825 1.0221825 1.1698617 1.1861140 1.1970598 1.1970598 1.2666588 1.2737103 1.2737103 1.3054822 1.4741979 1.5210824 1.5532258 1.5639289 1.5639289 1.5973102 1.6568884 1.6568884 1.7299750 1.7299750 1.7503902 1.8259286 1.8259286 1.8346867 1.8415457 1.8823025 1.9094803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.492 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.929 Mflops Seclr4(Backtransform (CPU)) : 0.020 448.085 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 0.98000 0.98000 8629 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.3849923 -3.3849895 -3.3799959 -3.3799957 -3.3767330 -3.3756612 -2.0032656 -2.0032642 -2.0031581 -2.0031544 -2.0031397 -2.0031243 -2.0023020 -2.0022928 -2.0022509 -2.0021784 -1.4607564 -0.4201496 -0.3581351 -0.3576829 -0.2495952 -0.2291001 0.2388909 0.2740753 0.3032646 0.3034649 0.3518376 0.3854293 0.3858666 0.4485242 0.4968104 0.5036059 0.5262767 0.5300725 0.5319408 0.5428842 0.6470713 0.7011361 0.7020679 0.7985473 0.8959997 0.9563095 0.9717860 0.9872654 1.0080896 1.0133806 1.0175815 1.0240646 1.0300534 1.1700616 1.1860603 1.1971043 1.1973824 1.2663706 1.2726911 1.2739450 1.3062429 1.4771002 1.5177777 1.5451772 1.5617005 1.5727258 1.5910100 1.6549006 1.6644956 1.7275037 1.7291220 1.7543942 1.8202054 1.8261663 1.8427891 1.8438476 1.8804828 1.9112082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 948.242 Mflops Seclr4(Backtransform (CPU)) : 0.020 445.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 K= 1.00000 0.96000 1.00000 8630 MATRIX SIZE 694 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849785 -3.3849744 -3.3800123 -3.3800098 -3.3767296 -3.3756642 -2.0032701 -2.0032637 -2.0031703 -2.0031683 -2.0031391 -2.0030870 -2.0022994 -2.0022898 -2.0022337 -2.0021679 -1.4606995 -0.4197387 -0.3593914 -0.3575998 -0.2493530 -0.2284324 0.2394226 0.2731707 0.3034068 0.3041959 0.3522663 0.3836003 0.3853284 0.4488776 0.4963998 0.5032333 0.5254997 0.5261633 0.5313363 0.5470140 0.6490085 0.6986434 0.7022545 0.8009910 0.9003399 0.9495863 0.9621548 0.9706651 1.0108283 1.0113041 1.0257008 1.0343613 1.0463630 1.1712583 1.1862915 1.1955705 1.1980020 1.2656708 1.2706984 1.2743024 1.3093303 1.4767112 1.5170178 1.5337286 1.5534141 1.5765647 1.5850988 1.6482937 1.6810401 1.7239130 1.7292787 1.7649145 1.8129715 1.8278910 1.8467552 1.8553317 1.8843939 1.9182389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt) : 0.1 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.3 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.8 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.708 Mflops Seclr4(Backtransform (CPU)) : 0.010 901.327 Mflops TIME HAMILT (CPU) = 0.9, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.02000 0.98000 1.00000 8631 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.3849996 -3.3849756 -3.3800128 -3.3799887 -3.3767317 -3.3756625 -2.0032692 -2.0032509 -2.0031588 -2.0031533 -2.0031519 -2.0031228 -2.0023077 -2.0022700 -2.0022549 -2.0021705 -1.4607374 -0.4200218 -0.3582881 -0.3579251 -0.2493806 -0.2290024 0.2391041 0.2737473 0.3033201 0.3036862 0.3519841 0.3849060 0.3856111 0.4486423 0.4966748 0.5037529 0.5257444 0.5280456 0.5323388 0.5442933 0.6477562 0.6996154 0.7027534 0.7993634 0.8975372 0.9537974 0.9650986 0.9886287 1.0025949 1.0150686 1.0187854 1.0269959 1.0381834 1.1702213 1.1859180 1.1968582 1.1971096 1.2660171 1.2716007 1.2741702 1.3072487 1.4778117 1.5166869 1.5382777 1.5655497 1.5735178 1.5848861 1.6574382 1.6665239 1.7267672 1.7282497 1.7579518 1.8160960 1.8275745 1.8440140 1.8486252 1.8805147 1.9134739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 62 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 74 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.258 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 885.898 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 1.00000 1.00000 1.00000 8632 MATRIX SIZE 692 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.3849943 -3.3849943 -3.3799906 -3.3799906 -3.3767339 -3.3756597 -2.0032362 -2.0032362 -2.0031621 -2.0031536 -2.0031378 -2.0031378 -2.0023130 -2.0022760 -2.0022113 -2.0021660 -1.4607755 -0.4203057 -0.3577105 -0.3577105 -0.2494091 -0.2295831 0.2387963 0.2743385 0.3032080 0.3032080 0.3517034 0.3860619 0.3860619 0.4483882 0.4969405 0.5041773 0.5259851 0.5321727 0.5321727 0.5407452 0.6464482 0.7019731 0.7019731 0.7977084 0.8945109 0.9593524 0.9761286 0.9965594 1.0088410 1.0147972 1.0147972 1.0186304 1.0186304 1.1698734 1.1861900 1.1971466 1.1971466 1.2668108 1.2737857 1.2737857 1.3049566 1.4789186 1.5163512 1.5532013 1.5650519 1.5650519 1.5973712 1.6574710 1.6574710 1.7286052 1.7286052 1.7504848 1.8249098 1.8249098 1.8389980 1.8416531 1.8778804 1.9083985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 8632 ===> TOTAL CPU TIME: 1.9 (INIT = 0.3 + K-POINTS = 1.7) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.4 + K-POINTS = 0.3) Maximum WALL clock time: 2469.88644385338 Maximum CPU time: 16333.3600000000